data_30143 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Designed Peptide NC_cHH_D1 ; _BMRB_accession_number 30143 _BMRB_flat_file_name bmr30143.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" 189 "13C chemical shifts" 57 "15N chemical shifts" 24 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' 30142 'Designed Peptide NC_EEH_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_cHH_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 3272.797 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; HDPEKRKECEKKYTDPKKRE ECKRKA ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ASP 3 PRO 4 GLU 5 LYS 6 ARG 7 LYS 8 GLU 9 CYS 10 GLU 11 LYS 12 LYS 13 TYR 14 THR 15 ASP 16 PRO 17 LYS 18 LYS 19 ARG 20 GLU 21 GLU 22 CYS 23 LYS 24 ARG 25 LYS 26 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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_cHH_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_cHH_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 HIS H H 8.905 0.001 1 2 1 1 HIS HA H 4.735 0.004 1 3 1 1 HIS HB2 H 3.228 0.006 2 4 1 1 HIS HB3 H 3.435 0.016 2 5 1 1 HIS HD2 H 7.317 0.000 1 6 1 1 HIS HE1 H 8.624 0.000 1 7 1 1 HIS CB C 28.983 0.000 1 8 1 1 HIS N N 117.540 0.000 1 9 2 2 ASP H H 7.547 0.004 1 10 2 2 ASP HA H 5.031 0.008 1 11 2 2 ASP HB2 H 2.785 0.006 2 12 2 2 ASP HB3 H 3.007 0.005 2 13 2 2 ASP CA C 51.634 0.000 1 14 2 2 ASP CB C 39.954 0.004 1 15 2 2 ASP N N 116.448 0.000 1 16 3 3 PRO HA H 4.200 0.006 1 17 3 3 PRO HB2 H 2.036 0.002 2 18 3 3 PRO HB3 H 2.458 0.007 2 19 3 3 PRO HG2 H 2.218 0.000 1 20 3 3 PRO HG3 H 2.218 0.000 1 21 3 3 PRO HD2 H 3.944 0.005 1 22 3 3 PRO HD3 H 3.944 0.005 1 23 3 3 PRO CA C 65.743 0.000 1 24 3 3 PRO CB C 32.409 0.032 1 25 3 3 PRO CG C 27.611 0.000 1 26 3 3 PRO CD C 51.323 0.000 1 27 4 4 GLU H H 8.467 0.001 1 28 4 4 GLU HA H 4.148 0.008 1 29 4 4 GLU HB2 H 2.163 0.006 1 30 4 4 GLU HB3 H 2.163 0.006 1 31 4 4 GLU HG2 H 2.495 0.002 1 32 4 4 GLU HG3 H 2.495 0.002 1 33 4 4 GLU N N 119.213 0.000 1 34 5 5 LYS H H 8.315 0.002 1 35 5 5 LYS HA H 4.082 0.003 1 36 5 5 LYS HB2 H 1.923 0.005 1 37 5 5 LYS HB3 H 1.923 0.005 1 38 5 5 LYS HG2 H 1.600 0.008 1 39 5 5 LYS HG3 H 1.600 0.008 1 40 5 5 LYS HD2 H 1.697 0.010 1 41 5 5 LYS HD3 H 1.697 0.010 1 42 5 5 LYS HE2 H 3.043 0.004 1 43 5 5 LYS HE3 H 3.043 0.004 1 44 5 5 LYS HZ H 7.394 0.003 1 45 5 5 LYS CB C 32.260 0.000 1 46 5 5 LYS CG C 25.291 0.000 1 47 5 5 LYS CD C 28.980 0.000 1 48 5 5 LYS CE C 41.995 0.000 1 49 5 5 LYS N N 120.385 0.000 1 50 6 6 ARG H H 8.021 0.001 1 51 6 6 ARG HA H 3.745 0.006 1 52 6 6 ARG HB2 H 1.841 0.006 2 53 6 6 ARG HB3 H 1.960 0.003 2 54 6 6 ARG HG2 H 1.586 0.004 2 55 6 6 ARG HG3 H 1.759 0.000 2 56 6 6 ARG HD2 H 3.179 0.006 2 57 6 6 ARG HD3 H 3.256 0.006 2 58 6 6 ARG HE H 7.257 0.001 1 59 6 6 ARG CA C 60.873 0.000 1 60 6 6 ARG CB C 30.273 0.007 1 61 6 6 ARG CG C 29.764 0.020 1 62 6 6 ARG CD C 43.612 0.024 1 63 6 6 ARG N N 119.446 0.000 1 64 7 7 LYS H H 7.767 0.001 1 65 7 7 LYS HA H 4.070 0.005 1 66 7 7 LYS HB2 H 1.965 0.003 1 67 7 7 LYS HB3 H 1.965 0.003 1 68 7 7 LYS HG2 H 1.475 0.008 2 69 7 7 LYS HG3 H 1.583 0.006 2 70 7 7 LYS HD2 H 1.703 0.003 1 71 7 7 LYS HD3 H 1.703 0.003 1 72 7 7 LYS HE2 H 2.969 0.004 1 73 7 7 LYS HE3 H 2.969 0.004 1 74 7 7 LYS CB C 31.966 0.000 1 75 7 7 LYS CG C 25.268 0.019 1 76 7 7 LYS CE C 41.733 0.025 1 77 7 7 LYS N N 119.021 0.000 1 78 8 8 GLU H H 7.950 0.007 1 79 8 8 GLU HA H 4.058 0.007 1 80 8 8 GLU HB2 H 2.196 0.009 1 81 8 8 GLU HB3 H 2.196 0.009 1 82 8 8 GLU HG2 H 2.452 0.007 1 83 8 8 GLU HG3 H 2.452 0.007 1 84 8 8 GLU N N 119.769 0.000 1 85 9 9 CYS H H 7.890 0.001 1 86 9 9 CYS HA H 4.475 0.006 1 87 9 9 CYS HB2 H 3.122 0.008 2 88 9 9 CYS HB3 H 3.437 0.005 2 89 9 9 CYS CA C 57.597 0.000 1 90 9 9 CYS CB C 37.736 0.002 1 91 9 9 CYS N N 117.091 0.000 1 92 10 10 GLU H H 7.559 0.001 1 93 10 10 GLU HA H 3.983 0.007 1 94 10 10 GLU HB2 H 2.139 0.001 2 95 10 10 GLU HB3 H 2.240 0.004 2 96 10 10 GLU HG2 H 2.542 0.002 1 97 10 10 GLU HG3 H 2.542 0.002 1 98 10 10 GLU CA C 58.118 0.000 1 99 10 10 GLU N N 115.381 0.000 1 100 11 11 LYS H H 7.382 0.001 1 101 11 11 LYS HA H 4.186 0.004 1 102 11 11 LYS HB2 H 1.858 0.004 1 103 11 11 LYS HB3 H 1.858 0.004 1 104 11 11 LYS HG2 H 1.440 0.005 2 105 11 11 LYS HG3 H 1.508 0.001 2 106 11 11 LYS HD2 H 1.653 0.000 1 107 11 11 LYS HD3 H 1.653 0.000 1 108 11 11 LYS HE2 H 2.952 0.000 1 109 11 11 LYS HE3 H 2.952 0.000 1 110 11 11 LYS CA C 56.900 0.000 1 111 11 11 LYS CB C 32.935 0.000 1 112 11 11 LYS CG C 24.902 0.044 1 113 11 11 LYS N N 115.814 0.000 1 114 12 12 LYS H H 7.709 0.001 1 115 12 12 LYS HA H 3.889 0.002 1 116 12 12 LYS HB2 H 1.194 0.007 2 117 12 12 LYS HB3 H 1.490 0.014 2 118 12 12 LYS HG2 H 0.742 0.010 2 119 12 12 LYS HG3 H 1.053 0.007 2 120 12 12 LYS HD2 H 1.479 0.010 1 121 12 12 LYS HD3 H 1.479 0.010 1 122 12 12 LYS HE2 H 2.837 0.003 1 123 12 12 LYS HE3 H 2.837 0.003 1 124 12 12 LYS CA C 58.020 0.000 1 125 12 12 LYS CB C 33.875 0.000 1 126 12 12 LYS CG C 24.851 0.006 1 127 12 12 LYS CD C 29.021 0.000 1 128 12 12 LYS CE C 41.703 0.000 1 129 12 12 LYS N N 117.506 0.000 1 130 13 13 TYR H H 7.340 0.001 1 131 13 13 TYR HA H 4.952 0.007 1 132 13 13 TYR HB2 H 2.661 0.005 2 133 13 13 TYR HB3 H 3.006 0.010 2 134 13 13 TYR HD1 H 7.270 0.001 3 135 13 13 TYR HD2 H 7.270 0.001 3 136 13 13 TYR HE1 H 6.864 0.003 3 137 13 13 TYR HE2 H 6.864 0.003 3 138 13 13 TYR CA C 56.491 0.000 1 139 13 13 TYR CB C 40.658 0.009 1 140 13 13 TYR N N 114.131 0.000 1 141 14 14 THR H H 8.459 0.002 1 142 14 14 THR HA H 4.293 0.006 1 143 14 14 THR HB H 4.298 0.004 1 144 14 14 THR HG2 H 1.257 0.002 1 145 14 14 THR CA C 62.394 0.000 1 146 14 14 THR CB C 69.156 0.000 1 147 14 14 THR CG2 C 21.796 0.000 1 148 14 14 THR N N 114.169 0.000 1 149 15 15 ASP H H 7.947 0.000 1 150 15 15 ASP HA H 4.915 0.003 1 151 15 15 ASP HB2 H 2.676 0.004 2 152 15 15 ASP HB3 H 2.861 0.003 2 153 15 15 ASP CA C 51.532 0.000 1 154 15 15 ASP CB C 41.932 0.060 1 155 15 15 ASP N N 124.420 0.000 1 156 16 16 PRO HA H 4.107 0.005 1 157 16 16 PRO HB2 H 2.421 0.002 1 158 16 16 PRO HB3 H 2.421 0.002 1 159 16 16 PRO HG2 H 2.086 0.000 1 160 16 16 PRO HG3 H 2.085 0.001 1 161 16 16 PRO HD2 H 3.916 0.004 2 162 16 16 PRO HD3 H 4.229 0.008 2 163 16 16 PRO CA C 65.645 0.000 1 164 16 16 PRO CD C 51.441 0.002 1 165 17 17 LYS H H 8.042 0.002 1 166 17 17 LYS HA H 4.103 0.001 1 167 17 17 LYS HB2 H 1.852 0.002 2 168 17 17 LYS HB3 H 1.922 0.002 2 169 17 17 LYS HG2 H 1.369 0.001 2 170 17 17 LYS HG3 H 1.510 0.000 2 171 17 17 LYS HD2 H 1.702 0.000 1 172 17 17 LYS HD3 H 1.702 0.000 1 173 17 17 LYS HE2 H 2.991 0.000 1 174 17 17 LYS HE3 H 2.991 0.000 1 175 17 17 LYS N N 118.540 0.000 1 176 18 18 LYS H H 7.857 0.001 1 177 18 18 LYS HA H 3.829 0.006 1 178 18 18 LYS HB2 H 1.126 0.007 2 179 18 18 LYS HB3 H 1.634 0.018 2 180 18 18 LYS HG2 H 1.218 0.005 2 181 18 18 LYS HG3 H 1.399 0.010 2 182 18 18 LYS HD2 H 1.613 0.014 1 183 18 18 LYS HD3 H 1.613 0.014 1 184 18 18 LYS HE2 H 2.904 0.003 1 185 18 18 LYS HE3 H 2.904 0.003 1 186 18 18 LYS CA C 58.647 0.000 1 187 18 18 LYS CB C 32.119 0.004 1 188 18 18 LYS CG C 25.557 0.054 1 189 18 18 LYS CD C 28.816 0.000 1 190 18 18 LYS N N 120.077 0.000 1 191 19 19 ARG H H 8.494 0.001 1 192 19 19 ARG HA H 3.749 0.003 1 193 19 19 ARG HB2 H 1.841 0.000 2 194 19 19 ARG HB3 H 2.036 0.004 2 195 19 19 ARG HG2 H 1.660 0.013 2 196 19 19 ARG HG3 H 1.650 0.008 2 197 19 19 ARG HD2 H 3.195 0.010 2 198 19 19 ARG HD3 H 3.326 0.007 2 199 19 19 ARG HE H 7.312 0.001 1 200 19 19 ARG CA C 60.927 0.000 1 201 19 19 ARG CB C 31.138 0.007 1 202 19 19 ARG CG C 27.370 0.000 1 203 19 19 ARG CD C 44.069 0.003 1 204 19 19 ARG N N 119.503 0.000 1 205 20 20 GLU H H 7.962 0.004 1 206 20 20 GLU HA H 4.052 0.000 1 207 20 20 GLU HB2 H 2.174 0.009 1 208 20 20 GLU HB3 H 2.174 0.009 1 209 20 20 GLU HG2 H 2.482 0.010 1 210 20 20 GLU HG3 H 2.482 0.010 1 211 20 20 GLU N N 118.398 0.000 1 212 21 21 GLU H H 7.923 0.002 1 213 21 21 GLU HA H 3.952 0.004 1 214 21 21 GLU HB2 H 1.959 0.005 2 215 21 21 GLU HB3 H 2.049 0.001 2 216 21 21 GLU HG2 H 2.338 0.003 2 217 21 21 GLU HG3 H 2.437 0.002 2 218 21 21 GLU CA C 58.737 0.000 1 219 21 21 GLU CB C 27.759 0.000 1 220 21 21 GLU N N 119.828 0.000 1 221 22 22 CYS H H 7.815 0.003 1 222 22 22 CYS HA H 4.176 0.005 1 223 22 22 CYS HB2 H 2.897 0.015 2 224 22 22 CYS HB3 H 3.526 0.010 2 225 22 22 CYS CA C 59.356 0.000 1 226 22 22 CYS CB C 34.531 0.015 1 227 22 22 CYS N N 118.067 0.000 1 228 23 23 LYS H H 8.344 0.001 1 229 23 23 LYS HA H 3.790 0.005 1 230 23 23 LYS HB2 H 1.840 0.002 1 231 23 23 LYS HB3 H 1.840 0.002 1 232 23 23 LYS HG2 H 1.310 0.006 1 233 23 23 LYS HG3 H 1.310 0.006 1 234 23 23 LYS HD2 H 1.662 0.000 1 235 23 23 LYS HD3 H 1.662 0.000 1 236 23 23 LYS HE2 H 2.757 0.002 1 237 23 23 LYS HE3 H 2.757 0.002 1 238 23 23 LYS CA C 60.606 0.000 1 239 23 23 LYS CG C 26.966 0.000 1 240 23 23 LYS N N 120.121 0.000 1 241 24 24 ARG H H 7.986 0.003 1 242 24 24 ARG HA H 4.088 0.001 1 243 24 24 ARG HB2 H 1.924 0.003 1 244 24 24 ARG HB3 H 1.924 0.003 1 245 24 24 ARG HG2 H 1.700 0.002 2 246 24 24 ARG HG3 H 1.826 0.000 2 247 24 24 ARG HD2 H 3.212 0.002 1 248 24 24 ARG HD3 H 3.212 0.002 1 249 24 24 ARG HE H 7.395 0.001 1 250 24 24 ARG CD C 43.327 0.000 1 251 24 24 ARG N N 117.950 0.000 1 252 25 25 LYS H H 7.258 0.003 1 253 25 25 LYS HA H 4.259 0.004 1 254 25 25 LYS HB2 H 1.791 0.009 2 255 25 25 LYS HB3 H 1.980 0.012 2 256 25 25 LYS HG2 H 1.453 0.003 2 257 25 25 LYS HG3 H 1.572 0.000 2 258 25 25 LYS HD2 H 1.668 0.000 1 259 25 25 LYS HD3 H 1.668 0.000 1 260 25 25 LYS HE2 H 2.977 0.000 1 261 25 25 LYS HE3 H 2.977 0.000 1 262 25 25 LYS CA C 56.154 0.000 1 263 25 25 LYS CB C 33.202 0.006 1 264 25 25 LYS N N 115.863 0.000 1 265 26 26 ALA H H 7.372 0.002 1 266 26 26 ALA HA H 4.323 0.001 1 267 26 26 ALA HB H 1.385 0.006 1 268 26 26 ALA CA C 51.857 0.000 1 269 26 26 ALA CB C 19.865 0.000 1 270 26 26 ALA N N 122.585 0.000 1 stop_ save_