data_30141 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Designed Peptide NC_EEH_D2 ; _BMRB_accession_number 30141 _BMRB_flat_file_name bmr30141.str _Entry_type original _Submission_date 2016-07-18 _Accession_date 2016-07-18 _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" 153 "13C chemical shifts" 80 "15N chemical shifts" 22 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 30138 'Designed Peptide NC_HEE_D1' 30140 'Designed Peptide NC_EHE_D1' 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_EEH_D2' _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 2979.393 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; TCVECXXVKVCRPDPEEARR EAEERCX ; loop_ _Residue_seq_code _Residue_label 1 THR 2 CYS 3 VAL 4 GLU 5 CYS 6 DAL 7 DPR 8 VAL 9 LYS 10 VAL 11 CYS 12 ARG 13 PRO 14 ASP 15 PRO 16 GLU 17 GLU 18 ALA 19 ARG 20 ARG 21 GLU 22 ALA 23 GLU 24 GLU 25 ARG 26 CYS 27 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 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 H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ 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_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? 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 design peptide NC_EEH_D2, 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 design peptide NC_EEH_D2, 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 . 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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_ECOSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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 0.1 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' 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 THR HA H 3.916 0.000 1 2 1 1 THR HB H 3.936 0.000 1 3 1 1 THR HG2 H 1.279 0.003 1 4 1 1 THR CA C 61.854 0.000 1 5 1 1 THR CB C 69.433 0.000 1 6 1 1 THR CG2 C 21.255 0.000 1 7 2 2 CYS H H 9.070 0.005 1 8 2 2 CYS HA H 5.661 0.005 1 9 2 2 CYS HB2 H 2.547 0.008 2 10 2 2 CYS HB3 H 3.040 0.011 2 11 2 2 CYS CA C 55.570 0.000 1 12 2 2 CYS CB C 46.545 0.007 1 13 2 2 CYS N N 123.132 0.000 1 14 3 3 VAL H H 9.054 0.007 1 15 3 3 VAL HA H 4.279 0.005 1 16 3 3 VAL HB H 1.829 0.011 1 17 3 3 VAL HG1 H 0.868 0.004 1 18 3 3 VAL HG2 H 0.796 0.005 1 19 3 3 VAL CA C 60.716 0.000 1 20 3 3 VAL CB C 34.978 0.000 1 21 3 3 VAL CG1 C 21.547 0.000 1 22 3 3 VAL CG2 C 20.849 0.000 1 23 3 3 VAL N N 115.981 0.000 1 24 4 4 GLU H H 8.545 0.006 1 25 4 4 GLU HA H 5.431 0.001 1 26 4 4 GLU HB2 H 1.797 0.002 2 27 4 4 GLU HB3 H 1.899 0.003 2 28 4 4 GLU HG2 H 2.209 0.001 2 29 4 4 GLU HG3 H 2.280 0.003 2 30 4 4 GLU CA C 54.007 0.000 1 31 4 4 GLU CB C 30.752 0.004 1 32 4 4 GLU CG C 33.103 0.004 1 33 4 4 GLU N N 122.556 0.000 1 34 5 5 CYS H H 8.986 0.004 1 35 5 5 CYS HA H 4.760 0.005 1 36 5 5 CYS HB2 H 2.837 0.006 2 37 5 5 CYS HB3 H 3.159 0.003 2 38 5 5 CYS CB C 41.688 0.003 1 39 5 5 CYS N N 121.979 0.000 1 40 6 6 DAL H H 9.522 0.003 1 41 6 6 DAL N N 133.617 0.000 1 42 6 6 DAL CA C 56.563 0.000 1 43 6 6 DAL CB C 15.851 0.000 1 44 6 6 DAL HA H 4.309 0.001 1 45 6 6 DAL HB1 H 1.509 0.001 1 46 6 6 DAL HB2 H 1.509 0.001 1 47 6 6 DAL HB3 H 1.509 0.001 1 48 7 7 DPR CA C 64.393 0.000 1 49 7 7 DPR CB C 31.796 0.092 1 50 7 7 DPR CD C 51.071 0.004 1 51 7 7 DPR CG C 27.545 0.031 1 52 7 7 DPR HA H 4.586 0.002 1 53 7 7 DPR HB2 H 2.336 0.004 2 54 7 7 DPR HB3 H 1.742 0.007 2 55 7 7 DPR HD2 H 3.814 0.002 2 56 7 7 DPR HD3 H 3.253 0.007 2 57 7 7 DPR HG2 H 1.915 0.003 2 58 7 7 DPR HG3 H 1.847 0.004 2 59 8 8 VAL H H 7.852 0.008 1 60 8 8 VAL HA H 4.204 0.009 1 61 8 8 VAL HB H 2.244 0.005 1 62 8 8 VAL HG1 H 0.962 0.001 1 63 8 8 VAL HG2 H 0.884 0.004 1 64 8 8 VAL CA C 61.520 0.000 1 65 8 8 VAL CB C 33.860 0.000 1 66 8 8 VAL CG1 C 20.968 0.000 1 67 8 8 VAL CG2 C 21.018 0.000 1 68 8 8 VAL N N 119.544 0.000 1 69 9 9 LYS H H 8.495 0.002 1 70 9 9 LYS HA H 4.855 0.007 1 71 9 9 LYS HB2 H 1.624 0.006 2 72 9 9 LYS HB3 H 1.768 0.005 2 73 9 9 LYS HG2 H 1.224 0.009 1 74 9 9 LYS HG3 H 1.224 0.009 1 75 9 9 LYS HD2 H 1.629 0.005 1 76 9 9 LYS HD3 H 1.629 0.005 1 77 9 9 LYS HE2 H 2.906 0.002 1 78 9 9 LYS HE3 H 2.906 0.002 1 79 9 9 LYS HZ H 7.552 0.016 1 80 9 9 LYS CA C 55.322 0.000 1 81 9 9 LYS CB C 34.187 0.000 1 82 9 9 LYS CG C 25.487 0.000 1 83 9 9 LYS CD C 29.387 0.000 1 84 9 9 LYS CE C 41.468 0.000 1 85 9 9 LYS N N 126.702 0.000 1 86 10 10 VAL H H 8.981 0.002 1 87 10 10 VAL HA H 4.236 0.002 1 88 10 10 VAL HB H 2.013 0.005 1 89 10 10 VAL HG1 H 0.911 0.003 1 90 10 10 VAL HG2 H 0.825 0.004 1 91 10 10 VAL CA C 61.775 0.000 1 92 10 10 VAL CB C 34.234 0.000 1 93 10 10 VAL CG1 C 21.641 0.000 1 94 10 10 VAL CG2 C 20.641 0.000 1 95 10 10 VAL N N 127.441 0.000 1 96 11 11 CYS H H 8.868 0.006 1 97 11 11 CYS HA H 5.673 0.006 1 98 11 11 CYS HB2 H 2.899 0.007 2 99 11 11 CYS HB3 H 3.071 0.002 2 100 11 11 CYS CA C 54.756 0.000 1 101 11 11 CYS CB C 46.430 0.010 1 102 11 11 CYS N N 125.801 0.000 1 103 12 12 ARG H H 8.565 0.003 1 104 12 12 ARG HA H 4.830 0.009 1 105 12 12 ARG HB2 H 1.619 0.002 2 106 12 12 ARG HB3 H 2.008 0.005 2 107 12 12 ARG HG2 H 1.416 0.011 2 108 12 12 ARG HG3 H 1.434 0.012 2 109 12 12 ARG HD2 H 3.233 0.006 2 110 12 12 ARG HD3 H 3.494 0.005 2 111 12 12 ARG HE H 7.444 0.002 1 112 12 12 ARG CA C 52.542 0.000 1 113 12 12 ARG CB C 32.762 0.008 1 114 12 12 ARG CG C 26.801 0.008 1 115 12 12 ARG CD C 42.647 0.015 1 116 12 12 ARG N N 121.923 0.000 1 117 13 13 PRO HA H 4.311 0.003 1 118 13 13 PRO HB2 H 2.352 0.002 1 119 13 13 PRO HB3 H 2.352 0.002 1 120 13 13 PRO HG2 H 1.991 0.007 2 121 13 13 PRO HG3 H 2.106 0.005 2 122 13 13 PRO HD2 H 3.747 0.003 1 123 13 13 PRO HD3 H 3.747 0.003 1 124 13 13 PRO CA C 64.403 0.000 1 125 13 13 PRO CB C 31.761 0.000 1 126 13 13 PRO CG C 27.418 0.000 1 127 13 13 PRO CD C 50.495 0.000 1 128 14 14 ASP H H 7.570 0.002 1 129 14 14 ASP HA H 5.102 0.004 1 130 14 14 ASP HB2 H 2.760 0.004 2 131 14 14 ASP HB3 H 2.884 0.007 2 132 14 14 ASP CA C 50.696 0.000 1 133 14 14 ASP CB C 40.710 0.002 1 134 14 14 ASP N N 119.891 0.000 1 135 15 15 PRO HA H 4.133 0.017 1 136 15 15 PRO HB2 H 2.395 0.004 1 137 15 15 PRO HB3 H 2.395 0.004 1 138 15 15 PRO HG2 H 2.023 0.002 2 139 15 15 PRO HG3 H 2.141 0.003 2 140 15 15 PRO HD2 H 3.957 0.005 2 141 15 15 PRO HD3 H 4.111 0.008 2 142 15 15 PRO CA C 65.161 0.000 1 143 15 15 PRO CB C 32.354 0.000 1 144 15 15 PRO CG C 27.310 0.000 1 145 15 15 PRO CD C 51.259 0.002 1 146 16 16 GLU H H 8.170 0.004 1 147 16 16 GLU HA H 4.167 0.004 1 148 16 16 GLU HB2 H 2.132 0.007 1 149 16 16 GLU HB3 H 2.132 0.007 1 150 16 16 GLU HG2 H 2.469 0.007 1 151 16 16 GLU HG3 H 2.469 0.007 1 152 16 16 GLU CA C 58.301 0.000 1 153 16 16 GLU CG C 33.695 0.000 1 154 16 16 GLU N N 117.699 0.000 1 155 17 17 GLU H H 7.780 0.003 1 156 17 17 GLU HA H 4.092 0.005 1 157 17 17 GLU HB2 H 2.092 0.004 1 158 17 17 GLU HB3 H 2.092 0.004 1 159 17 17 GLU HG2 H 2.439 0.013 1 160 17 17 GLU HG3 H 2.439 0.013 1 161 17 17 GLU CA C 57.922 0.000 1 162 17 17 GLU CB C 28.620 0.000 1 163 17 17 GLU CG C 33.835 0.000 1 164 17 17 GLU N N 120.848 0.000 1 165 18 18 ALA H H 8.021 0.009 1 166 18 18 ALA HA H 3.834 0.009 1 167 18 18 ALA HB H 1.423 0.001 1 168 18 18 ALA CA C 55.133 0.000 1 169 18 18 ALA CB C 18.073 0.000 1 170 18 18 ALA N N 120.899 0.000 1 171 19 19 ARG H H 7.841 0.001 1 172 19 19 ARG HA H 3.922 0.006 1 173 19 19 ARG HB2 H 1.902 0.002 1 174 19 19 ARG HB3 H 1.902 0.002 1 175 19 19 ARG HG2 H 1.590 0.005 2 176 19 19 ARG HG3 H 1.723 0.009 2 177 19 19 ARG HD2 H 3.217 0.001 1 178 19 19 ARG HD3 H 3.217 0.001 1 179 19 19 ARG HE H 7.314 0.000 1 180 19 19 ARG CA C 59.114 0.000 1 181 19 19 ARG CB C 30.011 0.000 1 182 19 19 ARG CG C 27.416 0.014 1 183 19 19 ARG CD C 43.235 0.000 1 184 19 19 ARG N N 116.024 0.000 1 185 20 20 ARG H H 8.085 0.002 1 186 20 20 ARG HA H 4.049 0.003 1 187 20 20 ARG HB2 H 1.871 0.007 2 188 20 20 ARG HB3 H 1.908 0.005 2 189 20 20 ARG HG2 H 1.587 0.002 2 190 20 20 ARG HG3 H 1.738 0.007 2 191 20 20 ARG HD2 H 3.221 0.002 1 192 20 20 ARG HD3 H 3.221 0.002 1 193 20 20 ARG HE H 7.311 0.000 1 194 20 20 ARG CA C 58.918 0.000 1 195 20 20 ARG CB C 30.158 0.000 1 196 20 20 ARG CG C 27.415 0.037 1 197 20 20 ARG CD C 43.216 0.000 1 198 20 20 ARG N N 119.187 0.000 1 199 21 21 GLU H H 8.238 0.002 1 200 21 21 GLU HA H 4.106 0.005 1 201 21 21 GLU HB2 H 2.064 0.002 1 202 21 21 GLU HB3 H 2.064 0.002 1 203 21 21 GLU HG2 H 2.381 0.002 2 204 21 21 GLU HG3 H 2.557 0.007 2 205 21 21 GLU CA C 58.441 0.000 1 206 21 21 GLU CB C 28.623 0.000 1 207 21 21 GLU CG C 34.322 0.010 1 208 21 21 GLU N N 118.088 0.000 1 209 22 22 ALA H H 8.294 0.005 1 210 22 22 ALA HA H 3.975 0.007 1 211 22 22 ALA HB H 1.362 0.004 1 212 22 22 ALA CA C 55.089 0.000 1 213 22 22 ALA CB C 17.948 0.000 1 214 22 22 ALA N N 122.042 0.000 1 215 23 23 GLU H H 8.065 0.001 1 216 23 23 GLU HA H 4.195 0.007 1 217 23 23 GLU HB2 H 2.168 0.002 1 218 23 23 GLU HB3 H 2.168 0.002 1 219 23 23 GLU HG2 H 2.530 0.005 2 220 23 23 GLU HG3 H 2.603 0.008 2 221 23 23 GLU CA C 58.054 0.000 1 222 23 23 GLU CB C 27.992 0.000 1 223 23 23 GLU CG C 33.340 0.001 1 224 23 23 GLU N N 115.216 0.000 1 225 24 24 GLU H H 7.900 0.004 1 226 24 24 GLU HA H 4.182 0.005 1 227 24 24 GLU HB2 H 2.183 0.005 1 228 24 24 GLU HB3 H 2.183 0.005 1 229 24 24 GLU HG2 H 2.523 0.001 2 230 24 24 GLU HG3 H 2.621 0.002 2 231 24 24 GLU CA C 57.531 0.000 1 232 24 24 GLU CB C 28.401 0.000 1 233 24 24 GLU CG C 33.375 0.000 1 234 24 24 GLU N N 118.398 0.000 1 235 25 25 ARG H H 7.863 0.003 1 236 25 25 ARG HA H 4.378 0.002 1 237 25 25 ARG HB2 H 1.729 0.003 2 238 25 25 ARG HB3 H 2.022 0.003 2 239 25 25 ARG HG2 H 1.673 0.010 2 240 25 25 ARG HG3 H 1.727 0.001 2 241 25 25 ARG HD2 H 3.160 0.002 1 242 25 25 ARG HD3 H 3.160 0.002 1 243 25 25 ARG HE H 7.309 0.000 1 244 25 25 ARG CA C 55.920 0.000 1 245 25 25 ARG CB C 30.306 0.021 1 246 25 25 ARG CG C 27.175 0.000 1 247 25 25 ARG CD C 43.269 0.000 1 248 25 25 ARG N N 117.658 0.000 1 249 26 26 CYS H H 7.732 0.003 1 250 26 26 CYS HA H 4.309 0.008 1 251 26 26 CYS HB2 H 3.343 0.003 2 252 26 26 CYS HB3 H 3.270 0.002 2 253 26 26 CYS CA C 57.508 0.000 1 254 26 26 CYS CB C 44.412 0.002 1 255 26 26 CYS N N 119.115 0.000 1 stop_ save_