data_30140 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Designed Peptide NC_EHE_D1 ; _BMRB_accession_number 30140 _BMRB_flat_file_name bmr30140.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" 171 "13C chemical shifts" 85 "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' 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_EHE_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 3302.740 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; CQTWRXVSPEECRKYKEEYX CVRCTE ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 GLN 3 THR 4 TRP 5 ARG 6 DAR 7 VAL 8 SER 9 PRO 10 GLU 11 GLU 12 CYS 13 ARG 14 LYS 15 TYR 16 LYS 17 GLU 18 GLU 19 TYR 20 DSG 21 CYS 22 VAL 23 ARG 24 CYS 25 THR 26 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ARGININE _BMRB_code DAR _PDB_code DAR _Standard_residue_derivative . _Molecular_mass 175.209 _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 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 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 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DSG _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ASPARAGINE _BMRB_code DSG _PDB_code DSG _Standard_residue_derivative . _Molecular_mass 132.118 _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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? ND2 ND2 N . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD21 HD21 H . 0 . ? HD22 HD22 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING CG ND2 ? ? SING ND2 HD21 ? ? SING ND2 HD22 ? ? 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 design peptide NC_EHE_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 design peptide NC_EHE_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 . 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-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_ECOSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _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 CYS HA H 4.390 0.007 1 2 1 1 CYS HB2 H 3.126 0.007 2 3 1 1 CYS HB3 H 3.124 0.007 2 4 1 1 CYS CA C 56.294 0.000 1 5 1 1 CYS CB C 45.578 0.000 1 6 2 2 GLN H H 8.297 0.003 1 7 2 2 GLN HA H 4.423 0.005 1 8 2 2 GLN HB2 H 1.772 0.007 2 9 2 2 GLN HB3 H 1.864 0.004 2 10 2 2 GLN HG2 H 2.016 0.006 2 11 2 2 GLN HG3 H 2.028 0.011 2 12 2 2 GLN HE21 H 7.049 0.001 1 13 2 2 GLN HE22 H 6.057 0.000 1 14 2 2 GLN CA C 55.575 0.000 1 15 2 2 GLN CB C 31.255 0.023 1 16 2 2 GLN CG C 33.318 0.004 1 17 2 2 GLN N N 123.972 0.000 1 18 2 2 GLN NE2 N 110.232 0.000 1 19 3 3 THR H H 8.435 0.002 1 20 3 3 THR HA H 5.032 0.004 1 21 3 3 THR HB H 3.811 0.002 1 22 3 3 THR HG2 H 1.021 0.002 1 23 3 3 THR CA C 61.957 0.000 1 24 3 3 THR CB C 70.207 0.000 1 25 3 3 THR CG2 C 21.398 0.000 1 26 3 3 THR N N 119.332 0.000 1 27 4 4 TRP H H 8.943 0.002 1 28 4 4 TRP HA H 4.622 0.003 1 29 4 4 TRP HB2 H 2.860 0.007 2 30 4 4 TRP HB3 H 3.155 0.004 2 31 4 4 TRP HD1 H 6.903 0.005 1 32 4 4 TRP HE1 H 9.272 0.001 1 33 4 4 TRP HE3 H 7.416 0.004 1 34 4 4 TRP HZ2 H 6.858 0.002 1 35 4 4 TRP HZ3 H 6.856 0.006 1 36 4 4 TRP HH2 H 6.751 0.004 1 37 4 4 TRP CA C 57.027 0.000 1 38 4 4 TRP CB C 32.489 0.008 1 39 4 4 TRP CD1 C 125.005 0.000 1 40 4 4 TRP CE3 C 120.406 0.000 1 41 4 4 TRP CZ2 C 114.162 0.000 1 42 4 4 TRP CZ3 C 121.550 0.000 1 43 4 4 TRP CH2 C 124.248 0.000 1 44 5 5 ARG H H 8.649 0.004 1 45 5 5 ARG HA H 4.925 0.004 1 46 5 5 ARG HB2 H 1.608 0.007 2 47 5 5 ARG HB3 H 1.707 0.003 2 48 5 5 ARG HG2 H 1.441 0.005 2 49 5 5 ARG HG3 H 1.511 0.003 2 50 5 5 ARG HD2 H 3.116 0.001 1 51 5 5 ARG HD3 H 3.116 0.001 1 52 5 5 ARG HE H 7.369 0.001 1 53 5 5 ARG CA C 54.784 0.000 1 54 5 5 ARG CB C 32.087 0.014 1 55 5 5 ARG CG C 27.413 0.000 1 56 6 6 DAR H H 8.456 0.001 1 57 6 6 DAR CA C 58.502 0.000 1 58 6 6 DAR CB C 30.759 0.000 1 59 6 6 DAR CG C 27.434 0.012 1 60 6 6 DAR HA H 4.147 0.003 1 61 6 6 DAR HB2 H 1.921 0.003 1 62 6 6 DAR HB3 H 1.921 0.003 1 63 6 6 DAR HD2 H 3.246 0.003 1 64 6 6 DAR HD3 H 3.246 0.003 1 65 6 6 DAR HE H 7.367 0.001 1 66 6 6 DAR HG2 H 1.718 0.002 2 67 6 6 DAR HG3 H 1.648 0.008 2 68 7 7 VAL H H 8.167 0.002 1 69 7 7 VAL HA H 4.725 0.006 1 70 7 7 VAL HB H 2.276 0.004 1 71 7 7 VAL HG1 H 1.066 0.007 1 72 7 7 VAL HG2 H 0.948 0.006 1 73 7 7 VAL CA C 60.881 0.000 1 74 7 7 VAL CB C 34.207 0.000 1 75 7 7 VAL CG1 C 22.866 0.000 1 76 7 7 VAL CG2 C 19.415 0.000 1 77 7 7 VAL N N 111.997 0.000 1 78 8 8 SER H H 8.523 0.001 1 79 8 8 SER HA H 4.740 0.008 1 80 8 8 SER HB2 H 4.001 0.004 2 81 8 8 SER HB3 H 4.408 0.002 2 82 8 8 SER CA C 59.254 0.000 1 83 8 8 SER CB C 63.035 0.019 1 84 8 8 SER N N 115.184 0.000 1 85 9 9 PRO HA H 4.275 0.003 1 86 9 9 PRO HB2 H 1.925 0.002 2 87 9 9 PRO HB3 H 2.400 0.002 2 88 9 9 PRO HG2 H 2.056 0.003 2 89 9 9 PRO HG3 H 2.226 0.003 2 90 9 9 PRO HD2 H 3.931 0.002 1 91 9 9 PRO HD3 H 3.931 0.002 1 92 9 9 PRO CA C 65.828 0.000 1 93 9 9 PRO CB C 31.753 0.002 1 94 9 9 PRO CG C 27.983 0.027 1 95 9 9 PRO CD C 50.330 0.000 1 96 10 10 GLU H H 8.454 0.002 1 97 10 10 GLU HA H 3.977 0.006 1 98 10 10 GLU HB2 H 1.915 0.007 2 99 10 10 GLU HB3 H 2.058 0.014 2 100 10 10 GLU HG2 H 2.331 0.001 2 101 10 10 GLU HG3 H 2.431 0.002 2 102 10 10 GLU CA C 59.242 0.000 1 103 10 10 GLU CB C 27.762 0.008 1 104 10 10 GLU CG C 33.670 0.043 1 105 11 11 GLU H H 7.750 0.002 1 106 11 11 GLU HA H 3.718 0.006 1 107 11 11 GLU HB2 H 2.130 0.001 1 108 11 11 GLU HB3 H 2.130 0.001 1 109 11 11 GLU HG2 H 2.190 0.002 1 110 11 11 GLU HG3 H 2.190 0.002 1 111 11 11 GLU CA C 58.136 0.000 1 112 11 11 GLU CB C 28.140 0.000 1 113 11 11 GLU CG C 33.635 0.000 1 114 11 11 GLU N N 120.949 0.000 1 115 12 12 CYS H H 8.479 0.002 1 116 12 12 CYS HA H 3.925 0.003 1 117 12 12 CYS HB2 H 3.033 0.007 2 118 12 12 CYS HB3 H 3.243 0.002 2 119 12 12 CYS CB C 41.097 0.007 1 120 12 12 CYS N N 117.672 0.000 1 121 13 13 ARG H H 7.767 0.003 1 122 13 13 ARG HA H 3.900 0.003 1 123 13 13 ARG HB2 H 1.856 0.001 1 124 13 13 ARG HB3 H 1.856 0.001 1 125 13 13 ARG HG2 H 1.557 0.001 2 126 13 13 ARG HG3 H 1.748 0.000 2 127 13 13 ARG HD2 H 3.193 0.001 1 128 13 13 ARG HD3 H 3.193 0.001 1 129 13 13 ARG HE H 7.313 0.000 1 130 13 13 ARG CA C 59.693 0.000 1 131 13 13 ARG CB C 30.010 0.000 1 132 13 13 ARG CG C 27.629 0.023 1 133 13 13 ARG N N 117.137 0.000 1 134 14 14 LYS H H 7.461 0.001 1 135 14 14 LYS HA H 3.968 0.004 1 136 14 14 LYS HB2 H 1.684 0.006 2 137 14 14 LYS HB3 H 1.685 0.006 2 138 14 14 LYS HG2 H 1.190 0.006 2 139 14 14 LYS HG3 H 1.369 0.003 2 140 14 14 LYS HD2 H 1.533 0.011 1 141 14 14 LYS HD3 H 1.533 0.011 1 142 14 14 LYS HE2 H 2.814 0.000 1 143 14 14 LYS HE3 H 2.814 0.000 1 144 14 14 LYS CA C 59.121 0.000 1 145 14 14 LYS CB C 31.540 0.000 1 146 14 14 LYS CG C 24.656 0.000 1 147 14 14 LYS CD C 28.839 0.000 1 148 14 14 LYS N N 120.244 0.000 1 149 15 15 TYR H H 8.182 0.001 1 150 15 15 TYR HA H 4.464 0.003 1 151 15 15 TYR HB2 H 2.846 0.010 1 152 15 15 TYR HB3 H 2.846 0.010 1 153 15 15 TYR HD1 H 6.424 0.002 3 154 15 15 TYR HD2 H 6.424 0.002 3 155 15 15 TYR HE1 H 6.249 0.002 3 156 15 15 TYR HE2 H 6.249 0.002 3 157 15 15 TYR CA C 59.097 0.000 1 158 15 15 TYR CB C 36.775 0.000 1 159 15 15 TYR CD1 C 130.814 0.000 3 160 15 15 TYR CD2 C 130.814 0.000 3 161 15 15 TYR CE1 C 117.204 0.000 3 162 15 15 TYR CE2 C 117.204 0.000 3 163 15 15 TYR N N 119.394 0.000 1 164 16 16 LYS H H 8.558 0.000 1 165 16 16 LYS HA H 4.100 0.004 1 166 16 16 LYS HB2 H 1.973 0.005 2 167 16 16 LYS HB3 H 2.028 0.007 2 168 16 16 LYS HG2 H 1.540 0.000 2 169 16 16 LYS HG3 H 1.704 0.006 2 170 16 16 LYS HD2 H 1.706 0.001 2 171 16 16 LYS HD3 H 1.769 0.000 2 172 16 16 LYS HE2 H 3.075 0.001 1 173 16 16 LYS HE3 H 3.075 0.001 1 174 16 16 LYS HZ H 7.608 0.001 1 175 16 16 LYS CA C 59.926 0.000 1 176 16 16 LYS CB C 32.562 0.001 1 177 16 16 LYS CG C 26.065 0.005 1 178 16 16 LYS CD C 29.710 0.017 1 179 16 16 LYS N N 121.585 0.000 1 180 17 17 GLU H H 7.816 0.002 1 181 17 17 GLU HA H 4.080 0.005 1 182 17 17 GLU HB2 H 2.184 0.015 1 183 17 17 GLU HB3 H 2.184 0.015 1 184 17 17 GLU HG2 H 2.470 0.005 2 185 17 17 GLU HG3 H 2.586 0.004 2 186 17 17 GLU CA C 58.224 0.000 1 187 17 17 GLU CB C 32.533 0.000 1 188 17 17 GLU CG C 33.307 0.025 1 189 17 17 GLU N N 117.153 0.000 1 190 18 18 GLU H H 7.736 0.003 1 191 18 18 GLU HA H 4.058 0.004 1 192 18 18 GLU HB2 H 1.503 0.005 2 193 18 18 GLU HB3 H 1.816 0.003 2 194 18 18 GLU HG2 H 1.816 0.002 1 195 18 18 GLU HG3 H 1.816 0.002 1 196 18 18 GLU CA C 57.535 0.000 1 197 18 18 GLU CB C 29.498 0.025 1 198 18 18 GLU CG C 32.616 0.000 1 199 18 18 GLU N N 116.271 0.000 1 200 19 19 TYR H H 8.525 0.001 1 201 19 19 TYR HA H 4.827 0.005 1 202 19 19 TYR HB2 H 2.695 0.003 2 203 19 19 TYR HB3 H 3.250 0.005 2 204 19 19 TYR HD1 H 7.247 0.002 3 205 19 19 TYR HD2 H 7.247 0.002 3 206 19 19 TYR HE1 H 6.751 0.004 3 207 19 19 TYR HE2 H 6.751 0.004 3 208 19 19 TYR CA C 58.437 0.000 1 209 19 19 TYR CB C 39.809 0.004 1 210 19 19 TYR CD1 C 133.163 0.000 3 211 19 19 TYR CD2 C 133.163 0.000 3 212 19 19 TYR CE1 C 118.304 0.000 3 213 19 19 TYR CE2 C 118.304 0.000 3 214 19 19 TYR N N 119.759 0.000 1 215 20 20 DSG H H 8.290 0.001 1 216 20 20 DSG N N 120.332 0.000 1 217 20 20 DSG CA C 52.911 0.000 1 218 20 20 DSG CB C 38.210 0.006 1 219 20 20 DSG HA H 4.875 0.006 1 220 20 20 DSG HB2 H 2.971 0.005 2 221 20 20 DSG HB3 H 2.860 0.005 2 222 20 20 DSG HD21 H 7.402 0.001 1 223 20 20 DSG HD22 H 6.931 0.001 1 224 20 20 DSG ND2 N 114.247 0.015 1 225 21 21 CYS H H 8.407 0.001 1 226 21 21 CYS HA H 4.690 0.005 1 227 21 21 CYS HB2 H 3.265 0.005 2 228 21 21 CYS HB3 H 3.460 0.003 2 229 21 21 CYS CA C 57.017 0.000 1 230 21 21 CYS CB C 41.812 0.048 1 231 21 21 CYS N N 122.412 0.000 1 232 22 22 VAL H H 8.541 0.004 1 233 22 22 VAL HA H 5.122 0.004 1 234 22 22 VAL HB H 2.113 0.006 1 235 22 22 VAL HG1 H 1.065 0.005 1 236 22 22 VAL HG2 H 0.960 0.006 1 237 22 22 VAL CA C 60.767 0.000 1 238 22 22 VAL CB C 36.955 0.000 1 239 22 22 VAL CG1 C 22.855 0.000 1 240 22 22 VAL CG2 C 21.605 0.000 1 241 22 22 VAL N N 126.979 0.000 1 242 23 23 ARG H H 8.855 0.001 1 243 23 23 ARG HA H 4.697 0.006 1 244 23 23 ARG HB2 H 1.810 0.006 1 245 23 23 ARG HB3 H 1.810 0.006 1 246 23 23 ARG HG2 H 1.552 0.005 2 247 23 23 ARG HG3 H 1.599 0.008 2 248 23 23 ARG HD2 H 3.139 0.007 1 249 23 23 ARG HD3 H 3.139 0.007 1 250 23 23 ARG HE H 7.125 0.001 1 251 23 23 ARG CA C 54.773 0.000 1 252 23 23 ARG CB C 31.871 0.000 1 253 23 23 ARG N N 125.463 0.000 1 254 24 24 CYS H H 8.985 0.001 1 255 24 24 CYS HA H 5.454 0.002 1 256 24 24 CYS HB2 H 3.032 0.002 2 257 24 24 CYS HB3 H 3.752 0.004 2 258 24 24 CYS CA C 53.832 0.000 1 259 24 24 CYS CB C 46.157 0.016 1 260 24 24 CYS N N 123.140 0.000 1 261 25 25 THR H H 8.641 0.001 1 262 25 25 THR HA H 4.725 0.008 1 263 25 25 THR HB H 4.372 0.007 1 264 25 25 THR HG2 H 1.150 0.001 1 265 25 25 THR CA C 60.856 0.000 1 266 25 25 THR CB C 70.685 0.000 1 267 25 25 THR CG2 C 21.267 0.000 1 268 25 25 THR N N 116.553 0.000 1 269 26 26 GLU H H 8.399 0.002 1 270 26 26 GLU HA H 4.426 0.002 1 271 26 26 GLU HB2 H 1.967 0.008 2 272 26 26 GLU HB3 H 2.232 0.003 2 273 26 26 GLU HG2 H 2.419 0.006 2 274 26 26 GLU HG3 H 2.437 0.015 2 275 26 26 GLU CA C 56.711 0.000 1 276 26 26 GLU CB C 29.610 0.006 1 277 26 26 GLU CG C 33.509 0.000 1 278 26 26 GLU N N 126.567 0.000 1 stop_ save_