data_30142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Designed Peptide NC_EEH_D1 ; _BMRB_accession_number 30142 _BMRB_flat_file_name bmr30142.str _Entry_type original _Submission_date 2016-07-19 _Accession_date 2016-07-19 _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" 156 "13C chemical shifts" 73 "15N chemical shifts" 21 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' 30141 'Designed Peptide NC_EEH_D2' 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_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 2949.488 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; CSYTCXPQTYTFPTCEEAKK MKKRC ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 SER 3 TYR 4 THR 5 CYS 6 DPR 7 PRO 8 GLN 9 THR 10 TYR 11 THR 12 PHE 13 PRO 14 THR 15 CYS 16 GLU 17 GLU 18 ALA 19 LYS 20 LYS 21 MET 22 LYS 23 LYS 24 ARG 25 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 design peptide NC_EEH_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_EEH_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' '2D 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 CYS HA H 4.387 0.001 1 2 1 1 CYS HB2 H 3.013 0.009 2 3 1 1 CYS HB3 H 3.467 0.008 2 4 1 1 CYS CA C 57.051 0.000 1 5 1 1 CYS CB C 45.821 0.010 1 6 2 2 SER H H 9.204 0.003 1 7 2 2 SER HA H 5.705 0.002 1 8 2 2 SER HB2 H 3.697 0.006 2 9 2 2 SER HB3 H 3.770 0.005 2 10 2 2 SER CA C 57.579 0.000 1 11 2 2 SER CB C 66.129 0.006 1 12 2 2 SER N N 122.444 0.000 1 13 3 3 TYR H H 8.931 0.001 1 14 3 3 TYR HA H 4.973 0.002 1 15 3 3 TYR HB2 H 3.106 0.001 1 16 3 3 TYR HB3 H 3.106 0.001 1 17 3 3 TYR HD1 H 6.974 0.002 3 18 3 3 TYR HD2 H 6.974 0.002 3 19 3 3 TYR HE1 H 6.704 0.003 3 20 3 3 TYR HE2 H 6.704 0.003 3 21 3 3 TYR CA C 57.048 0.000 1 22 3 3 TYR CB C 41.363 0.000 1 23 3 3 TYR N N 120.544 0.000 1 24 4 4 THR H H 8.567 0.001 1 25 4 4 THR HA H 5.048 0.002 1 26 4 4 THR HB H 4.004 0.002 1 27 4 4 THR HG2 H 1.147 0.002 1 28 4 4 THR CA C 61.107 0.000 1 29 4 4 THR CB C 71.096 0.000 1 30 4 4 THR CG2 C 22.017 0.000 1 31 4 4 THR N N 117.104 0.000 1 32 5 5 CYS H H 8.959 0.003 1 33 5 5 CYS HA H 5.324 0.002 1 34 5 5 CYS HB2 H 3.007 0.006 2 35 5 5 CYS HB3 H 3.352 0.004 2 36 5 5 CYS CA C 51.875 0.000 1 37 5 5 CYS CB C 41.739 0.007 1 38 5 5 CYS N N 123.757 0.000 1 39 6 6 DPR CA C 57.943 0.000 1 40 6 6 DPR CB C 30.513 0.000 1 41 6 6 DPR CD C 51.081 0.001 1 42 6 6 DPR CG C 27.800 0.023 1 43 6 6 DPR HA H 3.943 0.002 1 44 6 6 DPR HB2 H 2.321 0.002 2 45 6 6 DPR HB3 H 1.936 0.011 2 46 6 6 DPR HD2 H 3.942 0.002 2 47 6 6 DPR HD3 H 3.642 0.002 2 48 6 6 DPR HG2 H 2.174 0.006 2 49 6 6 DPR HG3 H 2.040 0.017 2 50 7 7 PRO HA H 4.494 0.002 1 51 7 7 PRO HB2 H 2.104 0.006 2 52 7 7 PRO HB3 H 2.240 0.003 2 53 7 7 PRO HG2 H 1.944 0.001 2 54 7 7 PRO HG3 H 2.087 0.011 2 55 7 7 PRO HD2 H 3.755 0.005 2 56 7 7 PRO HD3 H 4.012 0.001 2 57 7 7 PRO CA C 63.590 0.000 1 58 7 7 PRO CB C 32.317 0.004 1 59 7 7 PRO CG C 26.438 0.003 1 60 7 7 PRO CD C 50.506 0.012 1 61 8 8 GLN H H 7.639 0.004 1 62 8 8 GLN HA H 4.448 0.004 1 63 8 8 GLN HB2 H 1.752 0.010 2 64 8 8 GLN HB3 H 1.949 0.004 2 65 8 8 GLN HG2 H 2.067 0.002 2 66 8 8 GLN HG3 H 2.128 0.002 2 67 8 8 GLN CA C 55.004 0.000 1 68 8 8 GLN CG C 33.807 0.010 1 69 8 8 GLN N N 120.191 0.000 1 70 9 9 THR H H 8.315 0.002 1 71 9 9 THR HA H 4.655 0.003 1 72 9 9 THR HB H 3.745 0.005 1 73 9 9 THR HG2 H 0.988 0.002 1 74 9 9 THR CA C 61.987 0.000 1 75 9 9 THR CB C 70.207 0.000 1 76 9 9 THR CG2 C 21.255 0.000 1 77 9 9 THR N N 119.726 0.000 1 78 10 10 TYR H H 8.944 0.002 1 79 10 10 TYR HA H 4.539 0.004 1 80 10 10 TYR HB2 H 2.189 0.001 2 81 10 10 TYR HB3 H 2.721 0.002 2 82 10 10 TYR HD1 H 6.952 0.006 3 83 10 10 TYR HD2 H 6.952 0.006 3 84 10 10 TYR HE1 H 6.711 0.005 3 85 10 10 TYR HE2 H 6.711 0.005 3 86 10 10 TYR CA C 56.729 0.000 1 87 10 10 TYR CB C 40.943 0.017 1 88 10 10 TYR N N 127.171 0.000 1 89 11 11 THR H H 8.212 0.001 1 90 11 11 THR HA H 4.880 0.006 1 91 11 11 THR HB H 3.807 0.005 1 92 11 11 THR HG2 H 1.041 0.002 1 93 11 11 THR CA C 61.102 0.000 1 94 11 11 THR CB C 70.622 0.000 1 95 11 11 THR CG2 C 21.322 0.000 1 96 11 11 THR N N 116.230 0.000 1 97 12 12 PHE H H 8.631 0.003 1 98 12 12 PHE HA H 5.031 0.003 1 99 12 12 PHE HB2 H 2.716 0.003 2 100 12 12 PHE HB3 H 3.287 0.006 2 101 12 12 PHE HD1 H 7.232 0.006 3 102 12 12 PHE HD2 H 7.232 0.006 3 103 12 12 PHE HE1 H 7.304 0.002 3 104 12 12 PHE HE2 H 7.304 0.002 3 105 12 12 PHE CA C 55.419 0.000 1 106 12 12 PHE CB C 42.487 0.005 1 107 12 12 PHE N N 122.624 0.000 1 108 13 13 PRO HA H 4.390 0.003 1 109 13 13 PRO HB2 H 2.164 0.001 2 110 13 13 PRO HB3 H 2.502 0.003 2 111 13 13 PRO HG2 H 2.271 0.005 2 112 13 13 PRO HG3 H 2.264 0.000 2 113 13 13 PRO HD2 H 4.021 0.003 1 114 13 13 PRO HD3 H 4.021 0.003 1 115 13 13 PRO CA C 65.489 0.000 1 116 13 13 PRO CB C 32.367 0.018 1 117 13 13 PRO CG C 27.862 0.000 1 118 13 13 PRO CD C 50.881 0.000 1 119 14 14 THR H H 7.192 0.001 1 120 14 14 THR HA H 4.853 0.006 1 121 14 14 THR HB H 4.569 0.008 1 122 14 14 THR HG2 H 1.270 0.005 1 123 14 14 THR CA C 58.901 0.000 1 124 14 14 THR CB C 71.961 0.000 1 125 14 14 THR CG2 C 21.415 0.000 1 126 14 14 THR N N 103.370 0.000 1 127 15 15 CYS H H 9.438 0.000 1 128 15 15 CYS HA H 4.709 0.006 1 129 15 15 CYS HB2 H 3.070 0.006 2 130 15 15 CYS HB3 H 3.291 0.004 2 131 15 15 CYS CA C 56.523 0.000 1 132 15 15 CYS CB C 39.566 0.012 1 133 15 15 CYS N N 119.991 0.000 1 134 16 16 GLU H H 8.650 0.001 1 135 16 16 GLU HA H 4.054 0.004 1 136 16 16 GLU HB2 H 1.977 0.005 2 137 16 16 GLU HB3 H 2.050 0.003 2 138 16 16 GLU HG2 H 2.334 0.008 2 139 16 16 GLU HG3 H 2.386 0.005 2 140 16 16 GLU CA C 58.979 0.000 1 141 16 16 GLU CB C 28.457 0.034 1 142 16 16 GLU CG C 34.752 0.028 1 143 16 16 GLU N N 122.401 0.000 1 144 17 17 GLU H H 7.755 0.001 1 145 17 17 GLU HA H 3.940 0.004 1 146 17 17 GLU HB2 H 1.984 0.011 2 147 17 17 GLU HB3 H 1.992 0.005 2 148 17 17 GLU HG2 H 2.293 0.007 1 149 17 17 GLU HG3 H 2.293 0.007 1 150 17 17 GLU CA C 58.024 0.000 1 151 17 17 GLU CB C 28.618 0.000 1 152 17 17 GLU CG C 34.466 0.000 1 153 17 17 GLU N N 118.734 0.000 1 154 18 18 ALA H H 7.339 0.003 1 155 18 18 ALA HA H 3.181 0.009 1 156 18 18 ALA HB H 1.247 0.003 1 157 18 18 ALA CA C 54.366 0.000 1 158 18 18 ALA CB C 18.629 0.000 1 159 18 18 ALA N N 120.991 0.000 1 160 19 19 LYS H H 7.653 0.003 1 161 19 19 LYS HA H 3.903 0.002 1 162 19 19 LYS HB2 H 1.789 0.010 1 163 19 19 LYS HB3 H 1.789 0.010 1 164 19 19 LYS HG2 H 1.361 0.005 1 165 19 19 LYS HG3 H 1.465 0.002 1 166 19 19 LYS HD2 H 1.616 0.005 1 167 19 19 LYS HD3 H 1.616 0.005 1 168 19 19 LYS HE2 H 2.915 0.007 1 169 19 19 LYS HE3 H 2.915 0.007 1 170 19 19 LYS CA C 58.122 0.000 1 171 19 19 LYS CB C 32.481 0.000 1 172 19 19 LYS CG C 25.102 0.015 1 173 19 19 LYS CD C 29.061 0.000 1 174 19 19 LYS CE C 41.842 0.000 1 175 19 19 LYS N N 115.251 0.000 1 176 20 20 LYS H H 7.354 0.005 1 177 20 20 LYS HA H 4.097 0.001 1 178 20 20 LYS HB2 H 1.751 0.003 2 179 20 20 LYS HB3 H 1.822 0.002 2 180 20 20 LYS HG2 H 1.345 0.002 2 181 20 20 LYS HG3 H 1.444 0.002 2 182 20 20 LYS HD2 H 1.612 0.004 1 183 20 20 LYS HD3 H 1.612 0.004 1 184 20 20 LYS HE2 H 2.912 0.001 1 185 20 20 LYS HE3 H 2.912 0.001 1 186 20 20 LYS CA C 57.289 0.000 1 187 20 20 LYS CB C 32.737 0.000 1 188 20 20 LYS CG C 25.151 0.000 1 189 20 20 LYS CD C 29.069 0.000 1 190 20 20 LYS CE C 41.824 0.000 1 191 20 20 LYS N N 117.581 0.000 1 192 21 21 MET H H 7.461 0.001 1 193 21 21 MET HA H 4.317 0.003 1 194 21 21 MET HB2 H 1.781 0.005 2 195 21 21 MET HB3 H 1.934 0.006 2 196 21 21 MET HG2 H 2.410 0.006 1 197 21 21 MET HG3 H 2.410 0.006 1 198 21 21 MET CA C 55.220 0.000 1 199 21 21 MET CG C 32.142 0.000 1 200 21 21 MET N N 117.846 0.000 1 201 22 22 LYS H H 7.954 0.001 1 202 22 22 LYS HA H 4.031 0.002 1 203 22 22 LYS HB2 H 1.640 0.008 2 204 22 22 LYS HB3 H 1.687 0.005 2 205 22 22 LYS HG2 H 1.292 0.006 1 206 22 22 LYS HG3 H 1.292 0.006 1 207 22 22 LYS HD2 H 1.578 0.001 1 208 22 22 LYS HD3 H 1.578 0.001 1 209 22 22 LYS HE2 H 2.932 0.000 1 210 22 22 LYS HE3 H 2.932 0.000 1 211 22 22 LYS CA C 56.897 0.000 1 212 22 22 LYS CB C 32.235 0.006 1 213 22 22 LYS CG C 24.611 0.000 1 214 22 22 LYS CD C 28.978 0.000 1 215 22 22 LYS N N 121.997 0.000 1 216 23 23 LYS H H 7.902 0.003 1 217 23 23 LYS HA H 4.178 0.003 1 218 23 23 LYS HB2 H 1.696 0.008 2 219 23 23 LYS HB3 H 1.729 0.014 2 220 23 23 LYS HG2 H 1.234 0.008 2 221 23 23 LYS HG3 H 1.342 0.004 2 222 23 23 LYS HD2 H 1.565 0.004 1 223 23 23 LYS HD3 H 1.565 0.004 1 224 23 23 LYS HE2 H 2.873 0.000 1 225 23 23 LYS HE3 H 2.873 0.000 1 226 23 23 LYS CA C 56.368 0.000 1 227 23 23 LYS CB C 33.403 0.064 1 228 23 23 LYS CG C 24.886 0.000 1 229 23 23 LYS N N 121.750 0.000 1 230 24 24 ARG H H 8.098 0.002 1 231 24 24 ARG HA H 4.277 0.002 1 232 24 24 ARG HB2 H 1.680 0.002 2 233 24 24 ARG HB3 H 1.873 0.003 2 234 24 24 ARG HG2 H 1.551 0.003 1 235 24 24 ARG HG3 H 1.551 0.003 1 236 24 24 ARG HD2 H 3.042 0.002 1 237 24 24 ARG HD3 H 3.042 0.002 1 238 24 24 ARG HE H 7.115 0.001 1 239 24 24 ARG CA C 56.181 0.000 1 240 24 24 ARG CB C 30.450 0.015 1 241 24 24 ARG CG C 26.999 0.000 1 242 24 24 ARG CD C 43.066 0.000 1 243 24 24 ARG N N 120.795 0.000 1 244 25 25 CYS H H 7.908 0.002 1 245 25 25 CYS HA H 4.552 0.004 1 246 25 25 CYS HB2 H 3.232 0.008 2 247 25 25 CYS HB3 H 3.256 0.011 2 248 25 25 CYS CA C 56.743 0.000 1 249 25 25 CYS CB C 42.863 0.002 1 250 25 25 CYS N N 123.423 0.000 1 stop_ save_