data_5308 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Dynamics of the Human-Escherichia coli Thioredoxin Chimera: Insights into Thermodynamic Stability ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dangi Bindi . . 2 Dubrodumov Anatoliy V. . 3 Louis John M . 4 Gronenborn Angela M . stop_ _BMRB_accession_number 5308 _BMRB_flat_file_name bmr5308.str _Entry_type new _Submission_date 2002-03-02 _Accession_date 2002-03-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 542 '15N chemical shifts' 108 '13C chemical shifts' 455 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure and Dynamics of the Human-Escherichia coli Thioredoxin Chimera: Insights into Thermodynamic Stability ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22130999 _PubMed_id 12135359 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dangi Bindi . . 2 Dubrodumov Anatoliy V. . 3 Louis John M . 4 Gronenborn Angela M . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 30 _Page_first 9376 _Page_last 9388 _Year 2002 loop_ _Keyword "thioredoxin" "structure dynamics" "chimera" "Human" "E.coli" "assignments" stop_ save_ ################################## # Molecular system description # ################################## save_system_TRX _Saveframe_category molecular_system _Mol_system_name "Human-E.coli chimeric thioredoxin" _Abbreviation_common TRX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label trx-he $trx-he stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function oxidoreductase stop_ save_ ######################## # Monomeric polymers # ######################## save_trx-he _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thioredoxin _Name_variant . _Abbreviation_common trx _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MVKQIESKTAFQEALDAAGD KLVVVDFSATWCGPCKMIKP FFHSLSEKYSNVIFLEVDVD DAQDVAPKYGIRGIPTLLLF KNGEVAATKVGALSKGQLKE FLDANLV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 LYS 4 GLN 5 ILE 6 GLU 7 SER 8 LYS 9 THR 10 ALA 11 PHE 12 GLN 13 GLU 14 ALA 15 LEU 16 ASP 17 ALA 18 ALA 19 GLY 20 ASP 21 LYS 22 LEU 23 VAL 24 VAL 25 VAL 26 ASP 27 PHE 28 SER 29 ALA 30 THR 31 TRP 32 CYS 33 GLY 34 PRO 35 CYS 36 LYS 37 MET 38 ILE 39 LYS 40 PRO 41 PHE 42 PHE 43 HIS 44 SER 45 LEU 46 SER 47 GLU 48 LYS 49 TYR 50 SER 51 ASN 52 VAL 53 ILE 54 PHE 55 LEU 56 GLU 57 VAL 58 ASP 59 VAL 60 ASP 61 ASP 62 ALA 63 GLN 64 ASP 65 VAL 66 ALA 67 PRO 68 LYS 69 TYR 70 GLY 71 ILE 72 ARG 73 GLY 74 ILE 75 PRO 76 THR 77 LEU 78 LEU 79 LEU 80 PHE 81 LYS 82 ASN 83 GLY 84 GLU 85 VAL 86 ALA 87 ALA 88 THR 89 LYS 90 VAL 91 GLY 92 ALA 93 LEU 94 SER 95 LYS 96 GLY 97 GLN 98 LEU 99 LYS 100 GLU 101 PHE 102 LEU 103 ASP 104 ALA 105 ASN 106 LEU 107 VAL stop_ _Sequence_homology_query_date 2008-03-24 _Sequence_homology_query_revised_last_date 2008-01-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1M7T "A Chain A, Solution Structure And Dynamics OfThe Human-Escherichia Coli Thioredoxin Chimera: InsightsInto Thermodynamic " 100.00 107 100 100 1e-54 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide trx-he 32 CYS SG trx-he 35 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $trx-he "Escherichia coli" 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $trx-he 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $trx-he . mM 1 2 "[U-95% 13C; U-95% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe loop_ _Task processing stop_ _Details "Delaglio et al." save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 500 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 800 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N HSQC 15N TOCSY-HSQC 15N NOESY-HSQC HNCACB C(CO)NH H(CCO)NH 4D 13C NOESY ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 308 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name trx-he loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET CE C 17.43 0.1 1 2 1 MET HE H 2.16 0.02 1 3 2 VAL CA C 60.7619 0.1 1 4 2 VAL CB C 34.5308 0.1 1 5 2 VAL CG1 C 22.0752 0.1 1 6 2 VAL CG2 C 21.4274 0.1 1 7 2 VAL HA H 4.2885 0.02 1 8 2 VAL HB H 1.5956 0.02 1 9 2 VAL HG1 H 0.784 0.02 1 10 2 VAL HG2 H 0.458 0.02 1 11 2 VAL C C 175.1987 0.1 1 12 3 LYS CA C 55.099 0.1 1 13 3 LYS CB C 34.464 0.1 1 14 3 LYS CG C 25.078 0.1 1 15 3 LYS CD C 29.026 0.1 1 16 3 LYS CE C 41.984 0.1 1 17 3 LYS H H 8.3163 0.02 1 18 3 LYS N N 128.9421 0.1 1 19 3 LYS HA H 4.5187 0.02 1 20 3 LYS HB2 H 1.7898 0.02 2 21 3 LYS HB3 H 1.5965 0.02 2 22 3 LYS HG2 H 1.3678 0.02 2 23 3 LYS HG3 H 1.2592 0.02 2 24 3 LYS HE2 H 2.9453 0.02 2 25 4 GLN C C 175.99 0.1 1 26 4 GLN CA C 55.31 0.1 1 27 4 GLN CB C 29.21 0.1 1 28 4 GLN CG C 34.11 0.1 1 29 4 GLN HA H 4.698 0.02 1 30 4 GLN HB3 H 2.044 0.02 2 31 4 GLN HG2 H 2.322 0.02 2 32 4 GLN H H 8.686 0.02 1 33 4 GLN N N 126.84 0.1 1 34 4 GLN NE2 N 112.9561 0.1 1 35 4 GLN HE21 H 6.9737 0.02 2 36 4 GLN HE22 H 7.7041 0.02 2 37 5 ILE C C 176.71 0.1 1 38 5 ILE CA C 57.65 0.1 1 39 5 ILE CB C 36.8 0.1 1 40 5 ILE CD1 C 9.73 0.1 1 41 5 ILE CG2 C 19.11 0.1 1 42 5 ILE CG1 C 26.97 0.1 1 43 5 ILE HA H 4.399 0.02 1 44 5 ILE HB H 2.151 0.02 1 45 5 ILE HD1 H 0.673 0.02 1 46 5 ILE HG12 H 1.164 0.02 2 47 5 ILE HG13 H 1.71 0.02 2 48 5 ILE HG2 H 1.037 0.02 1 49 5 ILE H H 8.615 0.02 1 50 5 ILE N N 126.75 0.1 1 51 6 GLU C C 175.28 0.1 1 52 6 GLU CA C 56.84 0.1 1 53 6 GLU CB C 31.16 0.1 1 54 6 GLU CG C 36.45 0.1 1 55 6 GLU HA H 4.527 0.02 1 56 6 GLU HB2 H 2.086 0.02 1 57 6 GLU HB3 H 2.279 0.02 1 58 6 GLU HG3 H 2.236 0.02 2 59 6 GLU H H 9.261 0.02 1 60 6 GLU N N 124.87 0.1 1 61 7 SER C C 174.23 0.1 1 62 7 SER CA C 56.92 0.1 1 63 7 SER CB C 66.84 0.1 1 64 7 SER HA H 4.892 0.02 1 65 7 SER HB2 H 4.325 0.02 2 66 7 SER HB3 H 4.095 0.02 2 67 7 SER H H 7.34 0.02 1 68 7 SER N N 109.91 0.1 1 69 8 LYS C C 170.99 0.1 1 70 8 LYS CA C 59.96 0.1 1 71 8 LYS CB C 31.6524 0.1 1 72 8 LYS CG C 25.0934 0.1 1 73 8 LYS CD C 29.812 0.1 1 74 8 LYS CE C 42.0412 0.1 1 75 8 LYS HA H 4.0194 0.02 1 76 8 LYS HB2 H 1.895 0.02 2 77 8 LYS HG2 H 1.5152 0.02 2 78 8 LYS HD2 H 1.7248 0.02 2 79 8 LYS HE2 H 2.9963 0.02 2 80 8 LYS H H 9.631 0.02 1 81 8 LYS N N 122.36 0.1 1 82 9 THR C C 176.33 0.1 1 83 9 THR CA C 66 0.1 1 84 9 THR CB C 68.3 0.1 1 85 9 THR CG2 C 22.39 0.1 1 86 9 THR HA H 4.048 0.02 1 87 9 THR HB H 4.079 0.02 1 88 9 THR HG2 H 1.254 0.02 1 89 9 THR H H 8.163 0.02 1 90 9 THR N N 116.8 0.1 1 91 10 ALA C C 180.45 0.1 1 92 10 ALA CA C 54.63 0.1 1 93 10 ALA CB C 18.89 0.1 1 94 10 ALA HA H 4.249 0.02 1 95 10 ALA HB H 1.594 0.02 1 96 10 ALA H H 7.917 0.02 1 97 10 ALA N N 124.42 0.1 1 98 11 PHE C C 175.91 0.1 1 99 11 PHE CA C 61.81 0.1 1 100 11 PHE CB C 39.27 0.1 1 101 11 PHE HA H 3.911 0.02 1 102 11 PHE HB2 H 3.387 0.02 1 103 11 PHE HB3 H 3.085 0.02 1 104 11 PHE H H 8.213 0.02 1 105 11 PHE N N 120.65 0.1 1 106 11 PHE CD1 C 130.602 0.1 1 107 11 PHE HD1 H 7 0.02 1 108 11 PHE CE1 C 131.43 0.1 1 109 11 PHE HE1 H 6.88 0.02 1 110 12 GLN C C 178.17 0.1 1 111 12 GLN CA C 58.4 0.1 1 112 12 GLN CB C 28.6 0.1 1 113 12 GLN CG C 34.11 0.1 1 114 12 GLN HA H 3.692 0.02 1 115 12 GLN HB2 H 2.215 0.02 2 116 12 GLN HB3 H 2.301 0.02 2 117 12 GLN HG2 H 2.472 0.02 2 118 12 GLN H H 8.097 0.02 1 119 12 GLN N N 118 0.1 1 120 12 GLN NE2 N 116.126 0.1 1 121 12 GLN HE21 H 7.8589 0.02 1 122 12 GLN HE22 H 6.9971 0.02 1 123 13 GLU C C 179.31 0.1 1 124 13 GLU CA C 59.54 0.1 1 125 13 GLU CB C 29.57 0.1 1 126 13 GLU CG C 36.92 0.1 1 127 13 GLU HA H 3.992 0.02 1 128 13 GLU HB2 H 1.958 0.02 2 129 13 GLU HB3 H 2.065 0.02 2 130 13 GLU HG2 H 2.215 0.02 2 131 13 GLU HG3 H 2.472 0.02 2 132 13 GLU H H 8.116 0.02 1 133 13 GLU N N 117.52 0.1 1 134 14 ALA C C 180.52 0.1 1 135 14 ALA CA C 54.64 0.1 1 136 14 ALA CB C 18.52 0.1 1 137 14 ALA HA H 4.056 0.02 1 138 14 ALA HB H 1.251 0.02 1 139 14 ALA H H 7.917 0.02 1 140 14 ALA N N 124.42 0.1 1 141 15 LEU C C 180.64 0.1 1 142 15 LEU CA C 57.84 0.1 1 143 15 LEU CB C 41.51 0.1 1 144 15 LEU CD2 C 25.2 0.1 1 145 15 LEU CD1 C 21.92 0.1 1 146 15 LEU CG C 26.14 0.1 1 147 15 LEU HA H 3.649 0.02 1 148 15 LEU HB2 H 1.573 0.02 2 149 15 LEU HB3 H 1.08 0.02 2 150 15 LEU HD1 H 0.095 0.02 1 151 15 LEU HD2 H -0.204 0.02 1 152 15 LEU HG H 0.93 0.02 1 153 15 LEU H H 7.685 0.02 1 154 15 LEU N N 117.82 0.1 1 155 16 ASP C C 178.77 0.1 1 156 16 ASP CA C 57.02 0.1 1 157 16 ASP CB C 40.36 0.1 1 158 16 ASP HA H 4.292 0.02 1 159 16 ASP HB2 H 2.643 0.02 2 160 16 ASP H H 8.39 0.02 1 161 16 ASP N N 120.1 0.1 1 162 17 ALA C C 178.64 0.1 1 163 17 ALA CA C 52.98 0.1 1 164 17 ALA CB C 18.8 0.1 1 165 17 ALA HA H 4.21 0.02 1 166 17 ALA HB H 1.42 0.02 1 167 17 ALA H H 7.854 0.02 1 168 17 ALA N N 121.09 0.1 1 169 18 ALA C C 179.35 0.1 1 170 18 ALA CA C 54.17 0.1 1 171 18 ALA CB C 19.78 0.1 1 172 18 ALA HA H 3.885 0.02 1 173 18 ALA HB H 1.337 0.02 1 174 18 ALA H H 7.321 0.02 1 175 18 ALA N N 120.19 0.1 1 176 19 GLY C C 175.31 0.1 1 177 19 GLY CA C 47.32 0.1 1 178 19 GLY HA2 H 3.72 0.02 1 179 19 GLY HA3 H 3.88 0.02 1 180 19 GLY H H 7.632 0.02 1 181 19 GLY N N 105.62 0.1 1 182 20 ASP C C 176.44 0.1 1 183 20 ASP CA C 54.2 0.1 1 184 20 ASP CB C 40.81 0.1 1 185 20 ASP HA H 4.6868 0.02 1 186 20 ASP HB2 H 2.783 0.02 2 187 20 ASP H H 8.745 0.02 1 188 20 ASP N N 127.07 0.1 1 189 21 LYS C C 176.47 0.1 1 190 21 LYS CA C 57.18 0.1 1 191 21 LYS CB C 33.56 0.1 1 192 21 LYS CG C 26.0521 0.1 1 193 21 LYS CD C 29.7784 0.1 1 194 21 LYS CE C 42.9152 0.1 1 195 21 LYS HA H 4.25 0.02 1 196 21 LYS HB2 H 1.8091 0.02 2 197 21 LYS HD2 H 1.6159 0.02 2 198 21 LYS HE2 H 3.0475 0.02 2 199 21 LYS H H 7.778 0.02 1 200 21 LYS N N 120.4 0.1 1 201 22 LEU C C 175.34 0.1 1 202 22 LEU CA C 55.58 0.1 1 203 22 LEU CB C 43.21 0.1 1 204 22 LEU CD1 C 24.73 0.1 2 205 22 LEU CD2 C 25.2 0.1 2 206 22 LEU CG C 28.01 0.1 1 207 22 LEU HA H 4.484 0.02 1 208 22 LEU HB2 H 1.68 0.02 2 209 22 LEU HB3 H 1.508 0.02 2 210 22 LEU HD1 H 0.823 0.02 2 211 22 LEU HD2 H 0.93 0.02 2 212 22 LEU HG H 1.72 0.02 1 213 22 LEU H H 8.316 0.02 1 214 22 LEU N N 122.49 0.1 1 215 23 VAL C C 175.12 0.1 1 216 23 VAL CA C 60.13 0.1 1 217 23 VAL CB C 34.94 0.1 1 218 23 VAL CG1 C 21.45 0.1 1 219 23 VAL CG2 C 21.45 0.1 1 220 23 VAL HA H 4.891 0.02 1 221 23 VAL HB H 1.851 0.02 1 222 23 VAL HG1 H 0.716 0.02 1 223 23 VAL HG2 H 0.523 0.02 1 224 23 VAL H H 8.169 0.02 1 225 23 VAL N N 121.64 0.1 1 226 24 VAL C C 173.78 0.1 1 227 24 VAL CA C 59.68 0.1 1 228 24 VAL CB C 34.07 0.1 1 229 24 VAL CG1 C 22.39 0.1 1 230 24 VAL CG2 C 20.98 0.1 1 231 24 VAL HA H 5.084 0.02 1 232 24 VAL HB H 1.401 0.02 1 233 24 VAL HG1 H 0.652 0.02 1 234 24 VAL HG2 H 0.502 0.02 1 235 24 VAL H H 9.315 0.02 1 236 24 VAL N N 127.61 0.1 1 237 25 VAL C C 174.13 0.1 1 238 25 VAL CA C 60.23 0.1 1 239 25 VAL CB C 34.53 0.1 1 240 25 VAL CG1 C 22.39 0.1 1 241 25 VAL CG2 C 23.33 0.1 1 242 25 VAL HA H 4.913 0.02 1 243 25 VAL HB H 2.151 0.02 1 244 25 VAL HG1 H 0.952 0.02 1 245 25 VAL HG2 H 0.309 0.02 1 246 25 VAL H H 9.388 0.02 1 247 25 VAL N N 126.62 0.1 1 248 26 ASP C C 174.23 0.1 1 249 26 ASP CA C 52.03 0.1 1 250 26 ASP CB C 40.5 0.1 1 251 26 ASP HA H 4.9276 0.02 1 252 26 ASP HB2 H 2.2858 0.02 2 253 26 ASP H H 8.416 0.02 1 254 26 ASP N N 125.16 0.1 1 255 27 PHE C C 174.31 0.1 1 256 27 PHE CA C 58.15 0.1 1 257 27 PHE CB C 39.55 0.1 1 258 27 PHE HA H 4.9796 0.02 1 259 27 PHE HB2 H 3.1817 0.02 2 260 27 PHE HB3 H 2.5737 0.02 2 261 27 PHE CD1 C 131.97 0.1 1 262 27 PHE HD1 H 7.15 0.02 1 263 27 PHE CE1 C 130.631 0.1 1 264 27 PHE HE1 H 6.982 0.02 1 265 27 PHE CZ C 128.089 0.1 1 266 27 PHE HZ H 6.73 0.02 1 267 27 PHE H H 8.701 0.02 1 268 27 PHE N N 125.26 0.1 1 269 28 SER C C 171.46 0.1 1 270 28 SER CA C 56.07 0.1 1 271 28 SER CB C 66.01 0.1 1 272 28 SER HA H 4.613 0.02 1 273 28 SER HB2 H 3.414 0.02 2 274 28 SER H H 8.757 0.02 1 275 28 SER N N 117.63 0.1 1 276 29 ALA C C 179.67 0.1 1 277 29 ALA CA C 51.77 0.1 1 278 29 ALA CB C 22.1 0.1 1 279 29 ALA HA H 4.549 0.02 1 280 29 ALA HB H 0.186 0.02 1 281 29 ALA H H 6.754 0.02 1 282 29 ALA N N 116.73 0.1 1 283 30 THR C C 175.1 0.1 1 284 30 THR CA C 65.25 0.1 1 285 30 THR CB C 69.2 0.1 1 286 30 THR CG2 C 21.92 0.1 1 287 30 THR HA H 3.885 0.02 1 288 30 THR HB H 4.249 0.02 1 289 30 THR HG2 H 1.358 0.02 1 290 30 THR H H 9.671 0.02 1 291 30 THR N N 116.25 0.1 1 292 31 TRP C C 175.98 0.1 1 293 31 TRP CA C 53.52 0.1 1 294 31 TRP CB C 29.3 0.1 1 295 31 TRP CD1 C 129.2 0.1 1 296 31 TRP NE1 N 135.674 0.1 1 297 31 TRP CE3 C 121 0.1 1 298 31 TRP CZ3 C 121.789 0.1 1 299 31 TRP CH2 C 125.31 0.1 1 300 31 TRP CZ2 C 115.43 0.1 1 301 31 TRP HA H 4.638 0.02 1 302 31 TRP HB2 H 3.165 0.02 2 303 31 TRP HB3 H 3.699 0.02 2 304 31 TRP HD1 H 7.342 0.02 1 305 31 TRP HE1 H 11.32 0.02 1 306 31 TRP H H 6.51 0.02 1 307 31 TRP HE3 H 7.35 0.02 1 308 31 TRP HZ3 H 7.125 0.02 1 309 31 TRP HH2 H 7.18 0.02 1 310 31 TRP HZ2 H 7.41 0.02 1 311 31 TRP N N 114.79 0.1 1 312 32 CYS CA C 53.48 0.1 1 313 32 CYS CB C 43.33 0.1 1 314 32 CYS HA H 4.64 0.02 1 315 32 CYS HB2 H 2.809 0.02 2 316 32 CYS H H 6.701 0.02 1 317 32 CYS N N 120.47 0.1 1 318 34 PRO C C 178.48 0.1 1 319 34 PRO CA C 65.21 0.1 1 320 34 PRO CB C 32.38 0.1 1 321 34 PRO CG C 28.01 0.1 1 322 34 PRO HA H 4.3854 0.02 1 323 34 PRO HB2 H 2.488 0.02 2 324 34 PRO HB3 H 1.6294 0.02 2 325 34 PRO HG2 H 2.1908 0.02 2 326 34 PRO HG3 H 2.0584 0.02 2 327 35 CYS C C 176.61 0.1 1 328 35 CYS CA C 62.68 0.1 1 329 35 CYS CB C 34.6 0.1 1 330 35 CYS HA H 4.394 0.02 1 331 35 CYS HB2 H 3.32 0.02 2 332 35 CYS HB3 H 3.684 0.02 2 333 35 CYS H H 8.105 0.02 1 334 35 CYS N N 111.27 0.1 1 335 36 LYS C C 178.84 0.1 1 336 36 LYS CA C 59.48 0.1 1 337 36 LYS CB C 32.39 0.1 1 338 36 LYS CD C 29.42 0.1 1 339 36 LYS CE C 43.01 0.1 1 340 36 LYS CG C 25.67 0.1 1 341 36 LYS HA H 3.928 0.02 1 342 36 LYS HB2 H 1.981 0.02 2 343 36 LYS HD2 H 1.722 0.02 2 344 36 LYS HE2 H 2.943 0.02 2 345 36 LYS HE3 H 3.028 0.02 2 346 36 LYS HG2 H 1.508 0.02 2 347 36 LYS H H 7.877 0.02 1 348 36 LYS N N 120.67 0.1 1 349 37 MET C C 177.43 0.1 1 350 37 MET CA C 57.76 0.1 1 351 37 MET CB C 32.49 0.1 1 352 37 MET CE C 17.23 0.1 1 353 37 MET CG C 32.7 0.1 1 354 37 MET HA H 4.185 0.02 1 355 37 MET HB2 H 2.729 0.02 1 356 37 MET HB3 H 2.579 0.02 1 357 37 MET HE H 2.13 0.02 1 358 37 MET HG2 H 2.193 0.02 2 359 37 MET H H 7.397 0.02 1 360 37 MET N N 116.18 0.1 1 361 38 ILE C C 176.73 0.1 1 362 38 ILE CA C 61.69 0.1 1 363 38 ILE CB C 39.83 0.1 1 364 38 ILE CD1 C 14.5 0.1 1 365 38 ILE CG1 C 28.95 0.1 1 366 38 ILE CG2 C 17.7 0.1 1 367 38 ILE HA H 4.016 0.02 1 368 38 ILE HB H 1.897 0.02 1 369 38 ILE HD1 H 0.859 0.02 1 370 38 ILE HG12 H 1.348 0.02 2 371 38 ILE HG13 H 1.618 0.02 2 372 38 ILE HG2 H 0.936 0.02 1 373 38 ILE H H 7.131 0.02 1 374 38 ILE N N 113.37 0.1 1 375 39 LYS CA C 61.63 0.1 1 376 39 LYS CB C 30.29 0.1 1 377 39 LYS CG C 25.16 0.1 1 378 39 LYS CD C 29.29 0.1 1 379 39 LYS CE C 39.97 0.1 1 380 39 LYS HA H 4.1541 0.02 1 381 39 LYS HB2 H 2.01 0.02 1 382 39 LYS HB3 H 1.976 0.02 1 383 39 LYS HG3 H 1.318 0.02 2 384 39 LYS HG2 H 1.592 0.02 2 385 39 LYS HD2 H 1.63 0.02 2 386 39 LYS HE2 H 3.05 0.02 2 387 39 LYS HE3 H 3.347 0.02 2 388 39 LYS H H 7.236 0.02 1 389 39 LYS N N 121.85 0.1 1 390 39 LYS C C 176.73 0.1 1 391 40 PRO C C 180.0851 0.1 1 392 40 PRO CA C 65.73 0.1 1 393 40 PRO CB C 31.08 0.1 1 394 40 PRO CG C 28.8565 0.1 1 395 40 PRO CD C 50.4449 0.1 1 396 40 PRO HA H 4.3713 0.02 1 397 40 PRO HB2 H 2.2822 0.02 2 398 40 PRO HB3 H 1.8795 0.02 2 399 40 PRO HG2 H 1.9 0.02 2 400 40 PRO HD2 H 3.5723 0.02 2 401 41 PHE C C 177.5694 0.1 1 402 41 PHE CA C 58.18 0.1 1 403 41 PHE CB C 38.49 0.1 1 404 41 PHE HA H 4.848 0.02 1 405 41 PHE HB2 H 3.248 0.02 2 406 41 PHE HB3 H 3.353 0.02 2 407 41 PHE CD1 C 131.2774 0.1 1 408 41 PHE HD1 H 7.3 0.02 1 409 41 PHE CD2 C 131.2774 0.1 1 410 41 PHE HD2 H 7.3 0.02 1 411 41 PHE HE1 H 7.5 0.02 1 412 41 PHE CE1 C 132.36 0.1 1 413 41 PHE H H 7.087 0.02 1 414 41 PHE N N 117.01 0.1 1 415 42 PHE C C 176.86 0.1 1 416 42 PHE CA C 62.44 0.1 1 417 42 PHE CB C 40 0.1 1 418 42 PHE HA H 4.1164 0.02 1 419 42 PHE HB2 H 3.0032 0.02 1 420 42 PHE HB3 H 3.3121 0.02 1 421 42 PHE CD1 C 131.87 0.1 1 422 42 PHE HD1 H 7.212 0.02 1 423 42 PHE H H 8.578 0.02 1 424 42 PHE N N 123.42 0.1 1 425 43 HIS C C 179.81 0.1 1 426 43 HIS CA C 60.19 0.1 1 427 43 HIS CB C 30.6 0.1 1 428 43 HIS CD2 C 119.11 0.1 1 429 43 HIS HA H 3.8576 0.02 1 430 43 HIS HB2 H 3.1182 0.02 1 431 43 HIS HD2 H 7.31 0.02 1 432 43 HIS H H 8.397 0.02 1 433 43 HIS N N 115.3 0.1 1 434 44 SER C C 177.46 0.1 1 435 44 SER CA C 61.96 0.1 1 436 44 SER CB C 63.03 0.1 1 437 44 SER HA H 4.163 0.02 1 438 44 SER HB2 H 4.035 0.02 2 439 44 SER H H 8.391 0.02 1 440 44 SER N N 117.41 0.1 1 441 45 LEU C C 178.73 0.1 1 442 45 LEU CA C 57.34 0.1 1 443 45 LEU CB C 41.45 0.1 1 444 45 LEU CG C 26.059 0.1 1 445 45 LEU CD1 C 23.247 0.1 1 446 45 LEU HA H 4.056 0.02 1 447 45 LEU HB2 H 1.6711 0.02 1 448 45 LEU HB3 H 1.3628 0.02 1 449 45 LEU HD1 H 0.8255 0.02 1 450 45 LEU HG H 0.87 0.02 1 451 45 LEU H H 8.119 0.02 1 452 45 LEU N N 121.57 0.1 1 453 46 SER C C 175.56 0.1 1 454 46 SER CA C 60.88 0.1 1 455 46 SER CB C 62.04 0.1 1 456 46 SER HA H 3.0079 0.02 1 457 46 SER HB2 H 3 0.02 2 458 46 SER H H 7.238 0.02 1 459 46 SER N N 114.94 0.1 1 460 47 GLU C C 177.35 0.1 1 461 47 GLU CA C 57.64 0.1 1 462 47 GLU CB C 29.98 0.1 1 463 47 GLU CG C 36.355 0.1 1 464 47 GLU HA H 4.1193 0.02 1 465 47 GLU HB2 H 2.0341 0.02 2 466 47 GLU HG2 H 2.2524 0.02 2 467 47 GLU H H 6.986 0.02 1 468 47 GLU N N 118.57 0.1 1 469 48 LYS C C 176.55 0.1 1 470 48 LYS CA C 56.45 0.1 1 471 48 LYS CB C 33.27 0.1 1 472 48 LYS CD C 25.41 0.1 1 473 48 LYS CE C 42.54 0.1 1 474 48 LYS CG C 28.95 0.1 1 475 48 LYS HA H 4.249 0.02 1 476 48 LYS HB2 H 1.7395 0.02 2 477 48 LYS HD2 H 1.3241 0.02 2 478 48 LYS HD3 H 1.2001 0.02 2 479 48 LYS HE2 H 2.8727 0.02 2 480 48 LYS HG2 H 1.5145 0.02 2 481 48 LYS H H 7.443 0.02 1 482 48 LYS N N 117.5 0.1 1 483 49 TYR C C 176.03 0.1 1 484 49 TYR CA C 56.79 0.1 1 485 49 TYR CB C 38.62 0.1 1 486 49 TYR HA H 4.784 0.02 1 487 49 TYR HB2 H 2.964 0.02 2 488 49 TYR H H 7.441 0.02 1 489 49 TYR HE1 H 6.773 0.02 1 490 49 TYR CE1 C 118.19 0.1 1 491 49 TYR HD1 H 7.27 0.02 1 492 49 TYR CD1 C 133.55 0.1 1 493 49 TYR N N 119.28 0.1 1 494 50 SER C C 175 0.1 1 495 50 SER CA C 59.9 0.1 1 496 50 SER CB C 63.47 0.1 1 497 50 SER HA H 4.441 0.02 1 498 50 SER HB2 H 3.992 0.02 2 499 50 SER HB3 H 3.885 0.02 2 500 50 SER H H 8.087 0.02 1 501 50 SER N N 115.7 0.1 1 502 51 ASN C C 172.91 0.1 1 503 51 ASN CA C 53.03 0.1 1 504 51 ASN CB C 38.08 0.1 1 505 51 ASN HA H 4.771 0.02 1 506 51 ASN HB2 H 2.967 0.02 2 507 51 ASN H H 8.947 0.02 1 508 51 ASN N N 118.38 0.1 1 509 51 ASN ND2 N 112.5902 0.1 1 510 51 ASN HD21 H 7.5986 0.02 2 511 51 ASN HD22 H 6.7958 0.02 2 512 52 VAL C C 174.605 0.1 1 513 52 VAL CA C 60.72 0.1 1 514 52 VAL CB C 34.99 0.1 1 515 52 VAL CG1 C 22.86 0.1 1 516 52 VAL CG2 C 22.39 0.1 1 517 52 VAL HA H 4.567 0.02 1 518 52 VAL HB H 2.044 0.02 1 519 52 VAL HG1 H 0.887 0.02 1 520 52 VAL HG2 H 0.331 0.02 1 521 52 VAL H H 7.502 0.02 1 522 52 VAL N N 119.66 0.1 1 523 53 ILE C C 174.06 0.1 1 524 53 ILE CA C 60.26 0.1 1 525 53 ILE CB C 38.97 0.1 1 526 53 ILE CD1 C 12.93 0.1 1 527 53 ILE CG1 C 17.70 0.1 1 528 53 ILE CG2 C 28.01 0.1 1 529 53 ILE HA H 4.334 0.02 1 530 53 ILE HB H 1.872 0.02 1 531 53 ILE HD1 H 0.845 0.02 1 532 53 ILE HG12 H 1.444 0.02 1 533 53 ILE HG13 H 1.615 0.02 1 534 53 ILE HG2 H 1.251 0.02 1 535 53 ILE H H 8.66 0.02 1 536 53 ILE N N 128.03 0.1 1 537 54 PHE C C 174.98 0.1 1 538 54 PHE CA C 56.4 0.1 1 539 54 PHE CB C 40.55 0.1 1 540 54 PHE HA H 5.255 0.02 1 541 54 PHE HB2 H 3.243 0.02 1 542 54 PHE HB3 H 2.386 0.02 1 543 54 PHE CD1 C 132.311 0.1 1 544 54 PHE HD1 H 6.524 0.02 1 545 54 PHE CE1 C 130.829 0.1 1 546 54 PHE HE1 H 6.957 0.02 1 547 54 PHE CZ C 128.468 0.1 1 548 54 PHE HZ H 6.622 0.02 1 549 54 PHE H H 9.118 0.02 1 550 54 PHE N N 127.73 0.1 1 551 55 LEU C C 175.02 0.1 1 552 55 LEU CA C 52.72 0.1 1 553 55 LEU CB C 45.59 0.1 1 554 55 LEU CG C 24.2035 0.1 1 555 55 LEU CD1 C 26.084 0.1 1 556 55 LEU HA H 5.4906 0.02 1 557 55 LEU HB2 H 1.7054 0.02 1 558 55 LEU HB3 H 1.2445 0.02 1 559 55 LEU HG H 1.4423 0.02 1 560 55 LEU HD1 H 0.7651 0.02 1 561 55 LEU HD2 H 0.4161 0.02 1 562 55 LEU H H 9.387 0.02 1 563 55 LEU N N 122.11 0.1 1 564 56 GLU C C 173.77 0.1 1 565 56 GLU CA C 54.66 0.1 1 566 56 GLU CB C 33.68 0.1 1 567 56 GLU CG C 33.17 0.1 1 568 56 GLU HA H 4.934 0.02 1 569 56 GLU HB2 H 1.829 0.02 2 570 56 GLU HG2 H 1.979 0.02 2 571 56 GLU HG3 H 2.086 0.02 2 572 56 GLU H H 8.473 0.02 1 573 56 GLU N N 121.35 0.1 1 574 57 VAL C C 173.63 0.1 1 575 57 VAL CA C 60.58 0.1 1 576 57 VAL CB C 34.64 0.1 1 577 57 VAL CG1 C 21.45 0.1 1 578 57 VAL CG2 C 20.98 0.1 1 579 57 VAL HA H 4.12 0.02 1 580 57 VAL HB H 1.273 0.02 1 581 57 VAL HG1 H 0.673 0.02 1 582 57 VAL HG2 H 0.309 0.02 1 583 57 VAL H H 8.487 0.02 1 584 57 VAL N N 125.48 0.1 1 585 58 ASP C C 177.99 0.1 1 586 58 ASP CA C 52.52 0.1 1 587 58 ASP CB C 42.06 0.1 1 588 58 ASP HA H 4.955 0.02 1 589 58 ASP HB2 H 2.921 0.02 2 590 58 ASP HB3 H 2.301 0.02 2 591 58 ASP H H 8.858 0.02 1 592 58 ASP N N 128.79 0.1 1 593 59 VAL C C 176.84 0.1 1 594 59 VAL CA C 63.98 0.1 1 595 59 VAL CB C 31.25 0.1 1 596 59 VAL CG1 C 18.17 0.1 1 597 59 VAL CG2 C 22.86 0.1 1 598 59 VAL HA H 4.08 0.02 1 599 59 VAL HB H 2.491 0.02 1 600 59 VAL HG1 H 1.011 0.02 1 601 59 VAL HG2 H 1.235 0.02 1 602 59 VAL H H 8.789 0.02 1 603 59 VAL N N 119.32 0.1 1 604 60 ASP C C 177.29 0.1 1 605 60 ASP CA C 56.07 0.1 1 606 60 ASP CB C 40.98 0.1 1 607 60 ASP HA H 4.87 0.02 1 608 60 ASP HB2 H 2.793 0.02 2 609 60 ASP HB3 H 2.9 0.02 2 610 60 ASP H H 8.625 0.02 1 611 60 ASP N N 119.88 0.1 1 612 61 ASP C C 176.39 0.1 1 613 61 ASP CA C 55.99 0.1 1 614 61 ASP CB C 41.91 0.1 1 615 61 ASP HA H 4.741 0.02 1 616 61 ASP HB2 H 2.879 0.02 1 617 61 ASP HB3 H 2.686 0.02 1 618 61 ASP H H 8.064 0.02 1 619 61 ASP N N 121.14 0.1 1 620 62 ALA C C 177.03 0.1 1 621 62 ALA CA C 50.35 0.1 1 622 62 ALA CB C 18 0.1 1 623 62 ALA HA H 4.724 0.02 1 624 62 ALA HB H 1.123 0.02 1 625 62 ALA H H 8.072 0.02 1 626 62 ALA N N 123.89 0.1 1 627 63 GLN C C 176.69 0.1 1 628 63 GLN CA C 58.24 0.1 1 629 63 GLN CB C 29.23 0.1 1 630 63 GLN CG C 34.57 0.1 1 631 63 GLN HB2 H 2.09 0.02 2 632 63 GLN HB3 H 2.211 0.02 2 633 63 GLN HG2 H 2.51 0.02 2 634 63 GLN HA H 4.228 0.02 1 635 63 GLN H H 8.087 0.02 1 636 63 GLN N N 120.33 0.1 1 637 63 GLN NE2 N 111.5219 0.1 1 638 63 GLN HE21 H 7.5639 0.02 2 639 63 GLN HE22 H 6.8111 0.02 2 640 64 ASP C C 176.38 0.1 1 641 64 ASP CA C 54.45 0.1 1 642 64 ASP CB C 40.09 0.1 1 643 64 ASP HA H 4.484 0.02 1 644 64 ASP HB2 H 2.772 0.02 1 645 64 ASP HB3 H 2.9 0.02 1 646 64 ASP H H 9.039 0.02 1 647 64 ASP N N 115.52 0.1 1 648 65 VAL C C 177.05 0.1 1 649 65 VAL CA C 65.82 0.1 1 650 65 VAL CB C 32.62 0.1 1 651 65 VAL CG1 C 22.39 0.1 1 652 65 VAL CG2 C 21.92 0.1 1 653 65 VAL HA H 3.799 0.02 1 654 65 VAL HB H 1.915 0.02 1 655 65 VAL HG1 H 0.716 0.02 1 656 65 VAL HG2 H 0.545 0.02 1 657 65 VAL H H 7.542 0.02 1 658 65 VAL N N 119.58 0.1 1 659 66 ALA CA C 56.46 0.1 1 660 66 ALA CB C 16.46 0.1 1 661 66 ALA HA H 3.93 0.02 1 662 66 ALA HB H 1.36 0.02 1 663 66 ALA H H 9.119 0.02 1 664 66 ALA N N 121.08 0.1 1 665 67 PRO C C 179.59 0.1 1 666 67 PRO CA C 65.67 0.1 1 667 67 PRO CB C 30.771 0.1 1 668 67 PRO CG C 28.0266 0.1 1 669 67 PRO CD C 50.445 0.1 1 670 67 PRO HA H 4.3051 0.02 1 671 67 PRO HB2 H 2.2896 0.02 2 672 67 PRO HB3 H 2.0365 0.02 2 673 67 PRO HG2 H 2.0365 0.02 2 674 67 PRO HG3 H 1.7454 0.02 2 675 67 PRO HD2 H 3.381 0.02 2 676 67 PRO HD3 H 3.6955 0.02 2 677 68 LYS C C 177.17 0.1 1 678 68 LYS CA C 58.26 0.1 1 679 68 LYS CB C 31.86 0.1 1 680 68 LYS CD C 29.2 0.1 1 681 68 LYS CE C 42.54 0.1 1 682 68 LYS CG C 25.2 0.1 1 683 68 LYS HA H 3.885 0.02 1 684 68 LYS HB2 H 1.68 0.02 2 685 68 LYS HB3 H 1.573 0.02 2 686 68 LYS HD2 H 1.466 0.02 2 687 68 LYS HE2 H 2.964 0.02 2 688 68 LYS HE3 H 2.857 0.02 2 689 68 LYS HG2 H 1.037 0.02 2 690 68 LYS HG3 H 0.673 0.02 2 691 68 LYS H H 7.122 0.02 1 692 68 LYS N N 117.76 0.1 1 693 69 TYR C C 175.3 0.1 1 694 69 TYR CA C 58.13 0.1 1 695 69 TYR CB C 39.13 0.1 1 696 69 TYR HA H 4.527 0.02 1 697 69 TYR HB2 H 3.392 0.02 1 698 69 TYR HB3 H 2.215 0.02 1 699 69 TYR CD1 C 133.187 0.1 1 700 69 TYR HD1 H 7.17 0.02 1 701 69 TYR CD2 C 133.187 0.1 1 702 69 TYR HD2 H 7.17 0.02 1 703 69 TYR CE1 C 117.964 0.1 1 704 69 TYR HE1 H 6.798 0.02 1 705 69 TYR CE2 C 117.964 0.1 1 706 69 TYR HE2 H 6.798 0.02 1 707 69 TYR H H 7.134 0.02 1 708 69 TYR N N 114.32 0.1 1 709 70 GLY C C 174.63 0.1 1 710 70 GLY CA C 46.77 0.1 1 711 70 GLY HA2 H 3.721 0.02 1 712 70 GLY HA3 H 3.88 0.02 1 713 70 GLY H H 7.542 0.02 1 714 70 GLY N N 107.69 0.1 1 715 71 ILE C C 176.47 0.1 1 716 71 ILE CA C 60.25 0.1 1 717 71 ILE CB C 35.96 0.1 1 718 71 ILE CD1 C 11.14 0.1 1 719 71 ILE CG1 C 27.08 0.1 1 720 71 ILE CG2 C 17.23 0.1 1 721 71 ILE HA H 3.799 0.02 1 722 71 ILE HB H 1.573 0.02 1 723 71 ILE HD1 H 0.095 0.02 1 724 71 ILE HG12 H 0.973 0.02 2 725 71 ILE HG13 H 0.459 0.02 2 726 71 ILE HG2 H 0.566 0.02 1 727 71 ILE H H 7.192 0.02 1 728 71 ILE N N 118.92 0.1 1 729 72 ARG C C 175.55 0.1 1 730 72 ARG CA C 55.94 0.1 1 731 72 ARG CB C 31.56 0.1 1 732 72 ARG CD C 43 0.1 1 733 72 ARG CG C 27.08 0.1 1 734 72 ARG HA H 4.42 0.02 1 735 72 ARG HB2 H 1.665 0.02 2 736 72 ARG HB3 H 1.876 0.02 2 737 72 ARG HD2 H 3.135 0.02 2 738 72 ARG HG2 H 1.551 0.02 2 739 72 ARG H H 8.615 0.02 1 740 72 ARG N N 128.1 0.1 1 741 73 GLY C C 171 0.1 1 742 73 GLY CA C 44.81 0.1 1 743 73 GLY HA2 H 3.669 0.02 1 744 73 GLY HA3 H 4.196 0.02 1 745 73 GLY H H 7.649 0.02 1 746 73 GLY N N 108.41 0.1 1 747 74 ILE CA C 57.41 0.1 1 748 74 ILE CB C 39.97 0.1 1 749 74 ILE CD1 C 14.88 0.1 1 750 74 ILE CG1 C 25.2 0.1 1 751 74 ILE CG2 C 18.64 0.1 1 752 74 ILE HA H 4.62 0.02 1 753 74 ILE HB H 1.872 0.02 1 754 74 ILE HD1 H 0.459 0.02 1 755 74 ILE HG12 H 1.209 0.02 2 756 74 ILE HG13 H 1.358 0.02 2 757 74 ILE HG2 H 0.695 0.02 1 758 74 ILE H H 8.131 0.02 1 759 74 ILE N N 115.87 0.1 1 760 75 PRO C C 177.04 0.1 1 761 75 PRO CA C 63.546 0.1 1 762 75 PRO CB C 34.96 0.1 1 763 75 PRO CG C 25.117 0.1 1 764 75 PRO CD C 51 0.1 1 765 75 PRO HA H 4.8597 0.02 1 766 75 PRO HB2 H 1.9996 0.02 2 767 75 PRO HB3 H 2.6449 0.02 2 768 75 PRO HG2 H 1.6896 0.02 2 769 75 PRO HD2 H 3.6 0.02 2 770 76 THR C C 171.65 0.1 1 771 76 THR CA C 63.77 0.1 1 772 76 THR CB C 73.851 0.1 1 773 76 THR CG2 C 22.39 0.1 1 774 76 THR HA H 4.89 0.02 1 775 76 THR HB H 3.7981 0.02 1 776 76 THR HG2 H 1.05 0.02 1 777 76 THR H H 7.753 0.02 1 778 76 THR N N 117.85 0.1 1 779 77 LEU C C 171.62 0.1 1 780 77 LEU CA C 53.41 0.1 1 781 77 LEU CB C 44.93 0.1 1 782 77 LEU CD1 C 26.14 0.1 1 783 77 LEU CD2 C 26.14 0.1 1 784 77 LEU CG C 28.01 0.1 1 785 77 LEU HA H 5.769 0.02 1 786 77 LEU HB2 H 1.551 0.02 1 787 77 LEU HB3 H 1.337 0.02 1 788 77 LEU HD1 H 0.738 0.02 1 789 77 LEU HD2 H 0.738 0.02 1 790 77 LEU HG H 1.615 0.02 1 791 77 LEU H H 9.061 0.02 1 792 77 LEU N N 127.35 0.1 1 793 78 LEU C C 175.02 0.1 1 794 78 LEU CA C 53.5 0.1 1 795 78 LEU CB C 47.24 0.1 1 796 78 LEU CD1 C 26.61 0.1 1 797 78 LEU CD2 C 25.2 0.1 1 798 78 LEU CG C 27.54 0.1 1 799 78 LEU HA H 5.169 0.02 1 800 78 LEU HG H 1.6209 0.02 1 801 78 LEU HB2 H 1.7313 0.02 1 802 78 LEU HB3 H 1.3318 0.02 1 803 78 LEU HD1 H 0.82 0.02 1 804 78 LEU HD2 H 0.87 0.02 1 805 78 LEU H H 8.988 0.02 1 806 78 LEU N N 121.73 0.1 1 807 79 LEU C C 175.92 0.1 1 808 79 LEU CA C 53.3 0.1 1 809 79 LEU CB C 45.13 0.1 1 810 79 LEU CD1 C 25.2 0.1 1 811 79 LEU CD2 C 25.67 0.1 1 812 79 LEU CG C 28.01 0.1 1 813 79 LEU HA H 5.578 0.02 1 814 79 LEU HB2 H 1.35 0.02 1 815 79 LEU HB3 H 1.61 0.02 1 816 79 LEU HG H 1.45 0.02 1 817 79 LEU HD1 H 0.5 0.02 2 818 79 LEU HD2 H 0.607 0.02 2 819 79 LEU H H 8.447 0.02 1 820 79 LEU N N 122.51 0.1 1 821 80 PHE C C 175.12 0.1 1 822 80 PHE CA C 56.79 0.1 1 823 80 PHE CB C 43.22 0.1 1 824 80 PHE HA H 5.232 0.02 1 825 80 PHE HB2 H 2.565 0.02 1 826 80 PHE HB3 H 2.844 0.02 1 827 80 PHE CD1 C 131.323 0.1 1 828 80 PHE HD1 H 6.752 0.02 1 829 80 PHE CE1 C 131.638 0.1 1 830 80 PHE HE1 H 7.102 0.02 1 831 80 PHE H H 10.079 0.02 1 832 80 PHE N N 124.68 0.1 1 833 81 LYS C C 176.56 0.1 1 834 81 LYS CA C 56.03 0.1 1 835 81 LYS CB C 36.09 0.1 1 836 81 LYS CD C 29.42 0.1 1 837 81 LYS CE C 42.54 0.1 1 838 81 LYS CG C 25.67 0.1 1 839 81 LYS HA H 4.506 0.02 1 840 81 LYS HB2 H 1.765 0.02 1 841 81 LYS HB3 H 1.506 0.02 1 842 81 LYS HD2 H 1.62 0.02 2 843 81 LYS HE2 H 2.9123 0.02 2 844 81 LYS HG2 H 1.316 0.02 2 845 81 LYS HG3 H 1.2606 0.02 2 846 81 LYS H H 8.742 0.02 1 847 81 LYS N N 118.82 0.1 1 848 82 ASN C C 175.87 0.1 1 849 82 ASN CA C 54.63 0.1 1 850 82 ASN CB C 37.75 0.1 1 851 82 ASN HA H 4.42 0.02 1 852 82 ASN HB2 H 2.814 0.02 1 853 82 ASN HB3 H 3.088 0.02 1 854 82 ASN H H 9.869 0.02 1 855 82 ASN N N 126.6 0.1 1 856 82 ASN ND2 N 112.0175 0.1 1 857 82 ASN HD21 H 7.546 0.02 1 858 82 ASN HD22 H 6.9704 0.02 1 859 83 GLY C C 173.3 0.1 1 860 83 GLY CA C 46.03 0.1 1 861 83 GLY HA2 H 3.405 0.02 1 862 83 GLY HA3 H 4.249 0.02 1 863 83 GLY H H 9.146 0.02 1 864 83 GLY N N 103.17 0.1 1 865 84 GLU C C 175.53 0.1 1 866 84 GLU CA C 54.19 0.1 1 867 84 GLU CB C 33.14 0.1 1 868 84 GLU CG C 35.98 0.1 1 869 84 GLU HA H 4.955 0.02 1 870 84 GLU HB2 H 1.915 0.02 2 871 84 GLU HB3 H 2.108 0.02 2 872 84 GLU HG2 H 2.279 0.02 2 873 84 GLU HG3 H 2.343 0.02 2 874 84 GLU H H 7.758 0.02 1 875 84 GLU N N 119.39 0.1 1 876 85 VAL C C 176.36 0.1 1 877 85 VAL CA C 64.51 0.1 1 878 85 VAL CB C 31.66 0.1 1 879 85 VAL CG2 C 23.33 0.1 2 880 85 VAL HA H 3.23 0.02 1 881 85 VAL HB H 1.836 0.02 1 882 85 VAL HG2 H 0.627 0.02 2 883 85 VAL H H 8.79 0.02 1 884 85 VAL N N 123.27 0.1 1 885 86 ALA C C 177.24 0.1 1 886 86 ALA CA C 52.15 0.1 1 887 86 ALA CB C 21.01 0.1 1 888 86 ALA HA H 4.566 0.02 1 889 86 ALA HB H 1.273 0.02 1 890 86 ALA H H 9.587 0.02 1 891 86 ALA N N 132.73 0.1 1 892 87 ALA C C 175.02 0.1 1 893 87 ALA CA C 52.51 0.1 1 894 87 ALA CB C 22.28 0.1 1 895 87 ALA HA H 4.618 0.02 1 896 87 ALA HB H 1.444 0.02 1 897 87 ALA H H 7.677 0.02 1 898 87 ALA N N 118.05 0.1 1 899 88 THR C C 173.29 0.1 1 900 88 THR CA C 61.54 0.1 1 901 88 THR CB C 72.18 0.1 1 902 88 THR CG2 C 20.985 0.1 1 903 88 THR HA H 5.115 0.02 1 904 88 THR HB H 3.818 0.02 1 905 88 THR HG2 H 1.051 0.02 1 906 88 THR H H 8.358 0.02 1 907 88 THR N N 114.01 0.1 1 908 89 LYS C C 174.39 0.1 1 909 89 LYS CA C 54.77 0.1 1 910 89 LYS CB C 34.59 0.1 1 911 89 LYS CE C 42.54 0.1 1 912 89 LYS CG C 28.48 0.1 1 913 89 LYS HA H 4.506 0.02 1 914 89 LYS HB2 H 1.251 0.02 1 915 89 LYS HB3 H 0.78 0.02 1 916 89 LYS HE2 H 2.664 0.02 2 917 89 LYS HG2 H 1.423 0.02 2 918 89 LYS H H 8.963 0.02 1 919 89 LYS N N 126.05 0.1 1 920 90 VAL C C 176.4 0.1 1 921 90 VAL CA C 61.82 0.1 1 922 90 VAL CB C 34.05 0.1 1 923 90 VAL CG1 C 20.98 0.1 2 924 90 VAL HA H 4.506 0.02 1 925 90 VAL HB H 1.958 0.02 1 926 90 VAL HG1 H 0.887 0.02 2 927 90 VAL H H 8.733 0.02 1 928 90 VAL N N 127.36 0.1 1 929 91 GLY C C 172.31 0.1 1 930 91 GLY CA C 43.95 0.1 1 931 91 GLY HA2 H 3.616 0.02 1 932 91 GLY HA3 H 4.355 0.02 1 933 91 GLY H H 8.133 0.02 1 934 91 GLY N N 113.55 0.1 1 935 92 ALA C C 176.58 0.1 1 936 92 ALA CA C 52.85 0.1 1 937 92 ALA CB C 19.12 0.1 1 938 92 ALA HA H 4.035 0.02 1 939 92 ALA HB H 1.316 0.02 1 940 92 ALA H H 8.159 0.02 1 941 92 ALA N N 119.82 0.1 1 942 93 LEU C C 175.56 0.1 1 943 93 LEU CA C 54.23 0.1 1 944 93 LEU CB C 44.79 0.1 1 945 93 LEU CD1 C 26.71 0.1 1 946 93 LEU CD2 C 24.73 0.1 1 947 93 LEU CG C 27.08 0.1 1 948 93 LEU HA H 4.673 0.02 1 949 93 LEU HB2 H 1.56 0.02 1 950 93 LEU HG H 1.7112 0.02 1 951 93 LEU HD1 H 0.651 0.02 1 952 93 LEU HD2 H 0.697 0.02 1 953 93 LEU H H 7.388 0.02 1 954 93 LEU N N 121.37 0.1 1 955 94 SER C C 174.77 0.1 1 956 94 SER CA C 56.34 0.1 1 957 94 SER CB C 65.77 0.1 1 958 94 SER HA H 4.62 0.02 1 959 94 SER HB2 H 3.885 0.02 1 960 94 SER HB3 H 4.249 0.02 1 961 94 SER H H 8.318 0.02 1 962 94 SER N N 115.21 0.1 1 963 95 LYS C C 178.72 0.1 1 964 95 LYS CA C 60.68 0.1 1 965 95 LYS CB C 31.8 0.1 1 966 95 LYS CD C 29.799 0.1 1 967 95 LYS CG C 25.139 0.1 1 968 95 LYS CE C 42.001 0.1 1 969 95 LYS HA H 3.3335 0.02 1 970 95 LYS HB2 H 1.4418 0.02 2 971 95 LYS HD2 H 1.1853 0.02 2 972 95 LYS HG2 H 1.043 0.02 2 973 95 LYS HG3 H 0.9203 0.02 2 974 95 LYS HE2 H 2.7818 0.02 2 975 95 LYS H H 8.389 0.02 1 976 95 LYS N N 121.92 0.1 1 977 96 GLY C C 177.05 0.1 1 978 96 GLY CA C 46.87 0.1 1 979 96 GLY HA2 H 3.79 0.02 1 980 96 GLY H H 8.501 0.02 1 981 96 GLY N N 105.56 0.1 1 982 97 GLN C C 179.62 0.1 1 983 97 GLN CA C 58.33 0.1 1 984 97 GLN CB C 29.8 0.1 1 985 97 GLN CG C 35 0.1 1 986 97 GLN HA H 4.142 0.02 1 987 97 GLN HB2 H 1.928 0.02 1 988 97 GLN HB3 H 2.087 0.02 1 989 97 GLN HG2 H 2.423 0.02 2 990 97 GLN H H 7.685 0.02 1 991 97 GLN N N 120.98 0.1 1 992 97 GLN NE2 N 112.2188 0.1 1 993 97 GLN HE21 H 7.6762 0.02 2 994 97 GLN HE22 H 6.8613 0.02 2 995 98 LEU C C 177.6 0.1 1 996 98 LEU CA C 58.49 0.1 1 997 98 LEU CB C 41.45 0.1 1 998 98 LEU CD1 C 26.61 0.1 1 999 98 LEU CD2 C 24.73 0.1 1 1000 98 LEU HA H 4.12 0.02 1 1001 98 LEU HB2 H 1.658 0.02 1 1002 98 LEU HD1 H 1.123 0.02 1 1003 98 LEU HD2 H 1.08 0.02 1 1004 98 LEU H H 8.351 0.02 1 1005 98 LEU N N 122.85 0.1 1 1006 99 LYS C C 177.64 0.1 1 1007 99 LYS CA C 60.32 0.1 1 1008 99 LYS CB C 32.9 0.1 1 1009 99 LYS CD C 29.89 0.1 1 1010 99 LYS CE C 42.08 0.1 1 1011 99 LYS CG C 25.4143 0.1 1 1012 99 LYS HA H 3.9199 0.02 1 1013 99 LYS HB2 H 1.903 0.02 2 1014 99 LYS HB3 H 2.0419 0.02 2 1015 99 LYS HD2 H 1.7254 0.02 2 1016 99 LYS HE2 H 3.0579 0.02 2 1017 99 LYS HG2 H 1.51 0.02 2 1018 99 LYS HG3 H 1.66 0.02 2 1019 99 LYS H H 8.169 0.02 1 1020 99 LYS N N 119.2 0.1 1 1021 100 GLU C C 178.91 0.1 1 1022 100 GLU CA C 59.84 0.1 1 1023 100 GLU CB C 30.06 0.1 1 1024 100 GLU CG C 36.3562 0.1 1 1025 100 GLU HB2 H 2.13 0.02 2 1026 100 GLU HG2 H 2.472 0.02 2 1027 100 GLU HG3 H 2.305 0.02 2 1028 100 GLU HA H 4.0813 0.02 1 1029 100 GLU H H 8.042 0.02 1 1030 100 GLU N N 117.06 0.1 1 1031 101 PHE C C 177.28 0.1 1 1032 101 PHE CA C 59.94 0.1 1 1033 101 PHE CB C 39.39 0.1 1 1034 101 PHE HA H 4.441 0.02 1 1035 101 PHE HB2 H 3.243 0.02 2 1036 101 PHE CD1 C 131.57 0.1 1 1037 101 PHE HD1 H 7.14 0.02 1 1038 101 PHE CE1 C 130.76 0.1 1 1039 101 PHE HE1 H 6.97 0.02 1 1040 101 PHE H H 7.82 0.02 1 1041 101 PHE N N 119.93 0.1 1 1042 102 LEU C C 178.72 0.1 1 1043 102 LEU CA C 58.13 0.1 1 1044 102 LEU CB C 40.63 0.1 1 1045 102 LEU CD1 C 23.33 0.1 1 1046 102 LEU CD2 C 26.14 0.1 1 1047 102 LEU CG C 27.08 0.1 1 1048 102 LEU HA H 3.585 0.02 1 1049 102 LEU HB2 H 0.994 0.02 1 1050 102 LEU HB3 H 1.82 0.02 1 1051 102 LEU HD1 H 0.481 0.02 1 1052 102 LEU HD2 H 0.588 0.02 1 1053 102 LEU HG H 1.808 0.02 1 1054 102 LEU H H 8.014 0.02 1 1055 102 LEU N N 119.42 0.1 1 1056 103 ASP C C 179.17 0.1 1 1057 103 ASP CA C 57.76 0.1 1 1058 103 ASP CB C 40.17 0.1 1 1059 103 ASP HA H 4.399 0.02 1 1060 103 ASP HB2 H 2.729 0.02 2 1061 103 ASP HB3 H 2.643 0.02 2 1062 103 ASP H H 8.886 0.02 1 1063 103 ASP N N 118.65 0.1 1 1064 104 ALA C C 178.56 0.1 1 1065 104 ALA CA C 53.9 0.1 1 1066 104 ALA CB C 19.24 0.1 1 1067 104 ALA HA H 4.1652 0.02 1 1068 104 ALA HB H 1.423 0.02 1 1069 104 ALA H H 7.771 0.02 1 1070 104 ALA N N 118.44 0.1 1 1071 105 ASN C C 174.1 0.1 1 1072 105 ASN CA C 54.19 0.1 1 1073 105 ASN CB C 42.11 0.1 1 1074 105 ASN HA H 4.6887 0.02 1 1075 105 ASN HB2 H 1.9675 0.02 2 1076 105 ASN HB3 H 2.3569 0.02 2 1077 105 ASN H H 7.334 0.02 1 1078 105 ASN N N 113.63 0.1 1 1079 105 ASN ND2 N 116.3319 0.1 1 1080 105 ASN HD21 H 7.2278 0.02 2 1081 105 ASN HD22 H 6.6522 0.02 2 1082 106 LEU C C 176.18 0.1 1 1083 106 LEU CA C 55.59 0.1 1 1084 106 LEU CB C 42.29 0.1 1 1085 106 LEU CD1 C 23.79 0.1 2 1086 106 LEU CD2 C 26.14 0.1 2 1087 106 LEU CG C 26.577 0.1 1 1088 106 LEU HA H 4.313 0.02 1 1089 106 LEU HB2 H 1.722 0.02 2 1090 106 LEU HB3 H 1.573 0.02 2 1091 106 LEU HG H 1.723 0.02 1 1092 106 LEU HD1 H 0.738 0.02 1 1093 106 LEU HD2 H 0.738 0.02 1 1094 106 LEU H H 7.506 0.02 1 1095 106 LEU N N 120.92 0.1 1 1096 107 VAL CA C 63.56 0.1 1 1097 107 VAL CB C 33.36 0.1 1 1098 107 VAL CG1 C 20.04 0.1 2 1099 107 VAL CG2 C 21.92 0.1 2 1100 107 VAL HA H 4.034 0.02 1 1101 107 VAL HB H 2.093 0.02 1 1102 107 VAL HG1 H 0.889 0.02 1 1103 107 VAL HG2 H 0.889 0.02 1 1104 107 VAL H H 7.089 0.02 1 1105 107 VAL N N 122.21 0.1 1 stop_ save_