data_30138 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Designed Peptide NC_HEE_D1 ; _BMRB_accession_number 30138 _BMRB_flat_file_name bmr30138.str _Entry_type original _Submission_date 2016-07-14 _Accession_date 2016-07-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harvey P. J. . 2 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 182 "13C chemical shifts" 73 "15N chemical shifts" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-22 update BMRB 'update entry citation' 2016-09-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30140 'Designed Peptide NC_EHE_D1' 30141 'Designed Peptide NC_EEH_D2' 30142 'Designed Peptide NC_EEH_D1' 30143 'Designed Peptide NC_cHH_D1' 30144 'Designed Peptide NC_cHh_DL_D1' 30145 'Designed Peptide NC_cHHH_D1' 30146 'Designed Peptide NC_cEE_D1' stop_ _Original_release_date 2016-09-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Accurate de novo design of hyperstable constrained peptides. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27626386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhardwaj G. . . 2 Mulligan V. K. . 3 Bahl C. D. . 4 Gilmore J. M. . 5 Harvey P. J. . 6 Cheneval O. . . 7 Buchko G. W. . 8 Pulavarti S. V. . 9 Kaas Q. . . 10 Eletsky A. . . 11 Huang P. S. . 12 Johnsen W. A. . 13 Greisen P. J. . 14 Rocklin G. J. . 15 Song Y. . . 16 Linsky T. W. . 17 Watkins A. . . 18 Rettie S. A. . 19 Xu X. . . 20 Carter L. P. . 21 Bonneau R. . . 22 Olson J. M. . 23 Coutsias E. . . 24 Correnti C. E. . 25 Szyperski T. . . 26 Craik D. J. . 27 Baker D. . . stop_ _Journal_abbreviation Nature _Journal_volume 538 _Journal_issue 7625 _Journal_ASTM NATUAS _Journal_ISSN 1476-4687 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 329 _Page_last 335 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Designed peptide NC_HEE_D1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3331.867 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; NDKCKELKKRYPNCEVRCDX PRYEVHC ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ASP 3 LYS 4 CYS 5 LYS 6 GLU 7 LEU 8 LYS 9 LYS 10 ARG 11 TYR 12 PRO 13 ASN 14 CYS 15 GLU 16 VAL 17 ARG 18 CYS 19 ASP 20 DPR 21 PRO 22 ARG 23 TYR 24 GLU 25 VAL 26 HIS 27 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mg/mL NC_HEE_D1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mg/mL NC_HEE_D1, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.05 pH pressure 1 . . temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H ECOSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASN HA H 4.348 0.004 1 2 1 1 ASN HB2 H 3.028 0.005 2 3 1 1 ASN HB3 H 3.059 0.009 2 4 1 1 ASN HD21 H 7.789 0.002 1 5 1 1 ASN HD22 H 7.084 0.001 1 6 1 1 ASN CA C 52.260 0.000 1 7 1 1 ASN CB C 37.479 0.001 1 8 1 1 ASN ND2 N 111.955 0.000 1 9 2 2 ASP H H 8.826 0.003 1 10 2 2 ASP HA H 4.706 0.004 1 11 2 2 ASP HB2 H 2.724 0.005 2 12 2 2 ASP HB3 H 2.853 0.004 2 13 2 2 ASP CA C 55.015 0.000 1 14 2 2 ASP CB C 40.333 0.000 1 15 2 2 ASP N N 121.477 0.000 1 16 3 3 LYS H H 8.504 0.002 1 17 3 3 LYS HA H 3.979 0.005 1 18 3 3 LYS HB2 H 1.693 0.005 1 19 3 3 LYS HB3 H 1.693 0.005 1 20 3 3 LYS HG2 H 1.057 0.004 2 21 3 3 LYS HG3 H 1.256 0.006 2 22 3 3 LYS HD2 H 1.462 0.003 2 23 3 3 LYS HD3 H 1.537 0.001 2 24 3 3 LYS HE2 H 2.702 0.007 1 25 3 3 LYS HE3 H 2.763 0.004 1 26 3 3 LYS CA C 58.858 0.000 1 27 3 3 LYS CG C 24.920 0.002 1 28 3 3 LYS CD C 28.755 0.017 1 29 3 3 LYS CE C 41.761 0.014 1 30 3 3 LYS N N 124.155 0.000 1 31 4 4 CYS H H 8.353 0.003 1 32 4 4 CYS HA H 4.157 0.003 1 33 4 4 CYS HB2 H 3.363 0.004 1 34 4 4 CYS HB3 H 3.363 0.005 1 35 4 4 CYS CA C 59.813 0.000 1 36 4 4 CYS CB C 40.700 0.000 1 37 4 4 CYS N N 118.196 0.000 1 38 5 5 LYS H H 7.795 0.004 1 39 5 5 LYS HA H 3.877 0.004 1 40 5 5 LYS HB2 H 1.861 0.005 1 41 5 5 LYS HB3 H 1.861 0.005 1 42 5 5 LYS HG2 H 1.382 0.004 2 43 5 5 LYS HG3 H 1.572 0.004 2 44 5 5 LYS HD2 H 1.697 0.005 1 45 5 5 LYS HD3 H 1.697 0.005 1 46 5 5 LYS HE2 H 2.990 0.000 1 47 5 5 LYS HE3 H 2.990 0.000 1 48 5 5 LYS CA C 59.817 0.000 1 49 5 5 LYS CB C 32.463 0.000 1 50 5 5 LYS CG C 25.542 0.008 1 51 5 5 LYS N N 117.897 0.000 1 52 6 6 GLU H H 8.055 0.004 1 53 6 6 GLU HA H 3.984 0.005 1 54 6 6 GLU HB2 H 2.104 0.011 2 55 6 6 GLU HB3 H 2.110 0.010 2 56 6 6 GLU HG2 H 2.365 0.013 2 57 6 6 GLU HG3 H 2.472 0.009 2 58 6 6 GLU CA C 58.864 0.000 1 59 6 6 GLU CB C 28.095 0.012 1 60 6 6 GLU CG C 33.883 0.009 1 61 6 6 GLU N N 118.645 0.000 1 62 7 7 LEU H H 8.173 0.004 1 63 7 7 LEU HA H 4.078 0.004 1 64 7 7 LEU HB2 H 1.420 0.003 2 65 7 7 LEU HB3 H 1.941 0.005 2 66 7 7 LEU HG H 1.669 0.005 1 67 7 7 LEU HD1 H 0.798 0.004 1 68 7 7 LEU HD2 H 0.606 0.003 1 69 7 7 LEU CA C 57.875 0.000 1 70 7 7 LEU CB C 42.755 0.004 1 71 7 7 LEU CD1 C 23.627 0.000 1 72 7 7 LEU CD2 C 25.718 0.000 1 73 7 7 LEU N N 121.588 0.000 1 74 8 8 LYS H H 8.024 0.001 1 75 8 8 LYS HA H 3.999 0.004 1 76 8 8 LYS HB2 H 1.873 0.001 1 77 8 8 LYS HB3 H 1.873 0.001 1 78 8 8 LYS HE2 H 3.046 0.000 1 79 8 8 LYS HE3 H 3.046 0.000 1 80 8 8 LYS CA C 59.476 0.000 1 81 8 8 LYS CB C 32.464 0.000 1 82 8 8 LYS N N 117.784 0.000 1 83 9 9 LYS H H 7.480 0.003 1 84 9 9 LYS HA H 4.026 0.004 1 85 9 9 LYS HB2 H 1.863 0.003 1 86 9 9 LYS HB3 H 1.863 0.003 1 87 9 9 LYS HG2 H 1.420 0.000 2 88 9 9 LYS HG3 H 1.530 0.001 2 89 9 9 LYS HD2 H 1.663 0.000 1 90 9 9 LYS HD3 H 1.663 0.000 1 91 9 9 LYS HE2 H 2.954 0.000 1 92 9 9 LYS HE3 H 2.954 0.000 1 93 9 9 LYS CA C 57.985 0.000 1 94 9 9 LYS CB C 32.488 0.000 1 95 9 9 LYS CG C 24.974 0.006 1 96 9 9 LYS N N 116.840 0.000 1 97 10 10 ARG H H 7.616 0.003 1 98 10 10 ARG HA H 3.921 0.002 1 99 10 10 ARG HB2 H 1.497 0.003 2 100 10 10 ARG HB3 H 1.674 0.004 2 101 10 10 ARG HG2 H 0.974 0.004 2 102 10 10 ARG HG3 H 1.158 0.005 2 103 10 10 ARG HD2 H 2.930 0.004 2 104 10 10 ARG HD3 H 3.006 0.002 2 105 10 10 ARG HE H 7.053 0.000 1 106 10 10 ARG HH11 H 7.051 0.001 1 107 10 10 ARG HH12 H 7.051 0.001 1 108 10 10 ARG CA C 57.463 0.000 1 109 10 10 ARG CB C 30.760 0.008 1 110 10 10 ARG CG C 27.009 0.005 1 111 10 10 ARG CD C 43.245 0.004 1 112 10 10 ARG N N 118.843 0.000 1 113 11 11 TYR H H 7.542 0.005 1 114 11 11 TYR HA H 5.098 0.005 1 115 11 11 TYR HB2 H 2.698 0.005 2 116 11 11 TYR HB3 H 3.134 0.009 2 117 11 11 TYR HD1 H 7.230 0.005 3 118 11 11 TYR HD2 H 7.230 0.005 3 119 11 11 TYR HE1 H 6.737 0.000 3 120 11 11 TYR HE2 H 6.737 0.000 3 121 11 11 TYR CA C 54.979 0.000 1 122 11 11 TYR CB C 37.709 0.032 1 123 11 11 TYR N N 116.364 0.000 1 124 12 12 PRO HA H 4.531 0.002 1 125 12 12 PRO HB2 H 2.011 0.006 2 126 12 12 PRO HB3 H 2.295 0.005 2 127 12 12 PRO HG2 H 1.901 0.006 2 128 12 12 PRO HG3 H 2.014 0.007 2 129 12 12 PRO HD2 H 3.365 0.006 2 130 12 12 PRO HD3 H 3.582 0.004 2 131 12 12 PRO CA C 64.925 0.000 1 132 12 12 PRO CB C 31.935 0.015 1 133 12 12 PRO CG C 27.241 0.005 1 134 12 12 PRO CD C 50.424 0.001 1 135 13 13 ASN H H 8.681 0.002 1 136 13 13 ASN HA H 4.966 0.006 1 137 13 13 ASN HB2 H 2.839 0.004 2 138 13 13 ASN HB3 H 3.047 0.005 2 139 13 13 ASN HD21 H 7.647 0.002 1 140 13 13 ASN HD22 H 6.991 0.003 1 141 13 13 ASN CA C 52.862 0.000 1 142 13 13 ASN CB C 38.325 0.013 1 143 13 13 ASN N N 114.412 0.000 1 144 13 13 ASN ND2 N 113.433 0.002 1 145 14 14 CYS H H 7.574 0.003 1 146 14 14 CYS HA H 5.167 0.005 1 147 14 14 CYS HB2 H 2.527 0.003 2 148 14 14 CYS HB3 H 3.328 0.005 2 149 14 14 CYS CB C 48.403 0.008 1 150 14 14 CYS N N 117.025 0.000 1 151 15 15 GLU H H 8.459 0.003 1 152 15 15 GLU HA H 4.579 0.003 1 153 15 15 GLU HB2 H 2.176 0.003 1 154 15 15 GLU HB3 H 2.176 0.003 1 155 15 15 GLU HG2 H 2.356 0.009 2 156 15 15 GLU HG3 H 2.514 0.007 2 157 15 15 GLU CA C 55.425 0.000 1 158 15 15 GLU CB C 29.212 0.000 1 159 15 15 GLU CG C 33.267 0.002 1 160 15 15 GLU N N 121.542 0.000 1 161 16 16 VAL H H 8.786 0.003 1 162 16 16 VAL HA H 4.847 0.010 1 163 16 16 VAL HB H 1.977 0.005 1 164 16 16 VAL HG1 H 0.923 0.003 1 165 16 16 VAL HG2 H 0.923 0.003 1 166 16 16 VAL CA C 61.402 0.000 1 167 16 16 VAL CB C 33.913 0.000 1 168 16 16 VAL CG1 C 21.746 0.000 1 169 16 16 VAL CG2 C 21.746 0.000 1 170 17 17 ARG H H 9.069 0.004 1 171 17 17 ARG HA H 4.675 0.004 1 172 17 17 ARG HB2 H 1.723 0.002 2 173 17 17 ARG HB3 H 1.811 0.009 2 174 17 17 ARG HG2 H 1.509 0.003 2 175 17 17 ARG HG3 H 1.605 0.003 2 176 17 17 ARG HD2 H 3.157 0.003 1 177 17 17 ARG HD3 H 3.157 0.003 1 178 17 17 ARG HE H 7.240 0.000 1 179 17 17 ARG HH11 H 7.234 0.003 1 180 17 17 ARG HH12 H 7.234 0.003 1 181 17 17 ARG CA C 54.594 0.000 1 182 17 17 ARG CB C 31.896 0.000 1 183 17 17 ARG CG C 27.362 0.005 1 184 17 17 ARG N N 127.749 0.000 1 185 18 18 CYS H H 8.901 0.004 1 186 18 18 CYS HA H 4.750 0.009 1 187 18 18 CYS HB2 H 3.163 0.004 2 188 18 18 CYS HB3 H 3.681 0.004 2 189 18 18 CYS CA C 53.950 0.000 1 190 18 18 CYS CB C 45.132 0.009 1 191 18 18 CYS N N 123.119 0.000 1 192 19 19 ASP H H 8.542 0.002 1 193 19 19 ASP HA H 5.162 0.006 1 194 19 19 ASP HB2 H 2.509 0.008 2 195 19 19 ASP HB3 H 2.702 0.005 2 196 19 19 ASP CB C 40.126 0.002 1 197 19 19 ASP N N 123.282 0.000 1 198 20 20 DPR CA C 61.387 0.000 1 199 20 20 DPR CB C 30.523 0.007 1 200 20 20 DPR CD C 50.858 0.004 1 201 20 20 DPR CG C 27.906 0.031 1 202 20 20 DPR HA H 4.687 0.004 1 203 20 20 DPR HB2 H 2.313 0.002 2 204 20 20 DPR HB3 H 1.931 0.002 2 205 20 20 DPR HD2 H 3.904 0.005 2 206 20 20 DPR HD3 H 3.493 0.003 2 207 20 20 DPR HG2 H 2.172 0.003 2 208 20 20 DPR HG3 H 2.033 0.004 2 209 21 21 PRO HA H 4.591 0.003 1 210 21 21 PRO HB2 H 2.182 0.022 2 211 21 21 PRO HB3 H 2.209 0.004 2 212 21 21 PRO HG2 H 1.860 0.002 2 213 21 21 PRO HG3 H 2.092 0.003 2 214 21 21 PRO HD2 H 3.703 0.004 2 215 21 21 PRO HD3 H 3.954 0.003 2 216 21 21 PRO CA C 63.403 0.000 1 217 21 21 PRO CB C 31.970 0.000 1 218 21 21 PRO CG C 26.271 0.005 1 219 21 21 PRO CD C 50.058 0.002 1 220 22 22 ARG H H 7.642 0.004 1 221 22 22 ARG HA H 4.403 0.004 1 222 22 22 ARG HB2 H 1.806 0.009 1 223 22 22 ARG HB3 H 1.806 0.009 1 224 22 22 ARG HG2 H 1.536 0.008 1 225 22 22 ARG HG3 H 1.536 0.008 1 226 22 22 ARG HD2 H 3.196 0.000 1 227 22 22 ARG HD3 H 3.196 0.000 1 228 22 22 ARG HE H 7.223 0.000 1 229 22 22 ARG HH11 H 7.228 0.000 1 230 22 22 ARG HH12 H 7.228 0.000 1 231 22 22 ARG CA C 55.317 0.000 1 232 22 22 ARG N N 121.365 0.000 1 233 23 23 TYR H H 8.216 0.004 1 234 23 23 TYR HA H 5.197 0.004 1 235 23 23 TYR HB2 H 2.722 0.004 2 236 23 23 TYR HB3 H 2.778 0.004 2 237 23 23 TYR HD1 H 6.991 0.007 3 238 23 23 TYR HD2 H 6.991 0.007 3 239 23 23 TYR HE1 H 6.742 0.000 3 240 23 23 TYR HE2 H 6.742 0.000 3 241 23 23 TYR CA C 56.130 0.000 1 242 23 23 TYR CB C 40.914 0.002 1 243 23 23 TYR N N 120.935 0.000 1 244 24 24 GLU H H 8.787 0.002 1 245 24 24 GLU HA H 4.642 0.004 1 246 24 24 GLU HB2 H 1.923 0.005 1 247 24 24 GLU HB3 H 1.923 0.005 1 248 24 24 GLU HG2 H 2.298 0.006 1 249 24 24 GLU HG3 H 2.298 0.006 1 250 24 24 GLU CA C 54.794 0.000 1 251 24 24 GLU CB C 32.137 0.000 1 252 24 24 GLU CG C 33.381 0.000 1 253 25 25 VAL H H 8.603 0.003 1 254 25 25 VAL HA H 4.605 0.004 1 255 25 25 VAL HB H 1.711 0.004 1 256 25 25 VAL HG1 H 0.732 0.004 1 257 25 25 VAL HG2 H 0.294 0.004 1 258 25 25 VAL CA C 61.331 0.000 1 259 25 25 VAL CB C 33.981 0.000 1 260 25 25 VAL CG1 C 21.238 0.000 1 261 25 25 VAL CG2 C 21.361 0.000 1 262 25 25 VAL N N 123.888 0.000 1 263 26 26 HIS H H 9.136 0.002 1 264 26 26 HIS HA H 4.990 0.006 1 265 26 26 HIS HB2 H 3.150 0.005 2 266 26 26 HIS HB3 H 3.340 0.005 2 267 26 26 HIS HD2 H 7.230 0.004 1 268 26 26 HIS HE1 H 8.599 0.000 1 269 26 26 HIS CA C 54.622 0.000 1 270 26 26 HIS CB C 29.986 0.002 1 271 26 26 HIS N N 126.152 0.000 1 272 27 27 CYS H H 8.989 0.004 1 273 27 27 CYS HA H 4.699 0.004 1 274 27 27 CYS HB2 H 2.743 0.004 2 275 27 27 CYS HB3 H 3.291 0.005 2 276 27 27 CYS CA C 54.322 0.000 1 277 27 27 CYS CB C 43.642 0.005 1 278 27 27 CYS N N 131.145 0.000 1 stop_ save_