data_34348 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; [1-40]Gga-AvBD11 ; _BMRB_accession_number 34348 _BMRB_flat_file_name bmr34348.str _Entry_type original _Submission_date 2019-01-08 _Accession_date 2019-01-08 _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 Meudal H. . . 2 Loth K. . . 3 Delmas A. F. . 4 Landon C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 240 "13C chemical shifts" 76 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-17 update BMRB 'update entry citation' 2019-12-13 original author 'original release' stop_ _Original_release_date 2019-12-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, function, and evolution of Gga-AvBD11, the archetype of a structural avian-double-beta-defensin family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31871151 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guyot N. . . 2 Meudal H. . . 3 Trapp S. . . 4 Iochmann S. . . 5 Silvestre A. . . 6 Jousset G. . . 7 Labas V. . . 8 Reverdiau P. . . 9 Loth K. . . 10 Herve V. . . 11 Aucagne V. . . 12 Delmas A. F. . 13 Rehault-Godbert S. . . 14 Landon C. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 1 _Journal_ASTM PNASA6 _Journal_ISSN 1091-6490 _Journal_CSD 0040 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 337 _Page_last 345 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gallinacin-11 _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 4534.363 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; LPRDTSRCVGYHGYCIRSKV CPKPFAAFGTCSWRQKTCCV ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 PRO 3 ARG 4 ASP 5 THR 6 SER 7 ARG 8 CYS 9 VAL 10 GLY 11 TYR 12 HIS 13 GLY 14 TYR 15 CYS 16 ILE 17 ARG 18 SER 19 LYS 20 VAL 21 CYS 22 PRO 23 LYS 24 PRO 25 PHE 26 ALA 27 ALA 28 PHE 29 GLY 30 THR 31 CYS 32 SER 33 TRP 34 ARG 35 GLN 36 LYS 37 THR 38 CYS 39 CYS 40 VAL 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 Chicken 9031 Eukaryota Metazoa Gallus gallus 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 '1.25 mM [1-40]Gga-AvBD11, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.25 mM '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 ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 700 _Details cryoprobe 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_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4.5 . pH pressure 1 . atm temperature 298 . 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 carbons' ppm 0 internal indirect . . . 0.25144953 DSS H 1 'methyl carbons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl carbons' ppm 0 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 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 LEU HA H 4.302 0.000 1 2 1 1 LEU HB2 H 1.453 0.000 1 3 1 1 LEU HB3 H 1.655 0.000 1 4 1 1 LEU HG H 1.633 0.000 1 5 1 1 LEU HD1 H 0.892 0.000 1 6 1 1 LEU HD2 H 0.892 0.000 1 7 1 1 LEU CA C 50.266 0.000 1 8 1 1 LEU CB C 39.973 0.000 1 9 2 2 PRO HA H 4.001 0.000 1 10 2 2 PRO HB2 H 1.539 0.000 1 11 2 2 PRO HB3 H 0.676 0.000 1 12 2 2 PRO HG2 H 1.539 0.000 1 13 2 2 PRO HG3 H 1.660 0.000 1 14 2 2 PRO HD2 H 3.743 0.000 1 15 2 2 PRO HD3 H 3.217 0.000 1 16 2 2 PRO CA C 60.691 0.000 1 17 2 2 PRO CB C 28.760 0.000 1 18 3 3 ARG H H 7.393 0.000 1 19 3 3 ARG HA H 3.948 0.000 1 20 3 3 ARG HB2 H 1.790 0.000 1 21 3 3 ARG HB3 H 1.906 0.000 1 22 3 3 ARG HG2 H 1.679 0.000 1 23 3 3 ARG HG3 H 1.679 0.000 1 24 3 3 ARG HD2 H 3.300 0.000 1 25 3 3 ARG HD3 H 3.948 0.000 1 26 3 3 ARG HE H 7.297 0.000 1 27 3 3 ARG CA C 56.627 0.000 1 28 3 3 ARG CB C 27.935 0.000 1 29 3 3 ARG N N 122.203 0.000 1 30 4 4 ASP H H 8.479 0.000 1 31 4 4 ASP HA H 4.254 0.000 1 32 4 4 ASP HB2 H 2.776 0.000 1 33 4 4 ASP HB3 H 2.554 0.000 1 34 4 4 ASP CA C 53.669 0.000 1 35 4 4 ASP CB C 33.868 0.000 1 36 4 4 ASP N N 117.153 0.000 1 37 5 5 THR H H 7.461 0.000 1 38 5 5 THR HA H 3.950 0.000 1 39 5 5 THR HB H 4.102 0.000 1 40 5 5 THR HG1 H 6.639 0.000 1 41 5 5 THR HG2 H 1.278 0.000 1 42 5 5 THR CA C 64.275 0.000 1 43 5 5 THR CB C 65.976 0.000 1 44 5 5 THR N N 119.094 0.000 1 45 6 6 SER H H 8.223 0.000 1 46 6 6 SER HA H 3.910 0.000 1 47 6 6 SER HB2 H 3.828 0.000 1 48 6 6 SER HB3 H 3.827 0.000 1 49 6 6 SER N N 115.075 0.000 1 50 7 7 ARG H H 7.762 0.000 1 51 7 7 ARG HA H 3.977 0.000 1 52 7 7 ARG HB2 H 1.934 0.000 1 53 7 7 ARG HB3 H 1.935 0.000 1 54 7 7 ARG HG2 H 1.735 0.000 1 55 7 7 ARG HG3 H 1.586 0.000 1 56 7 7 ARG HD2 H 3.208 0.000 1 57 7 7 ARG HD3 H 3.208 0.000 1 58 7 7 ARG HE H 7.216 0.000 1 59 7 7 ARG CB C 30.366 0.000 1 60 7 7 ARG N N 123.221 0.000 1 61 8 8 CYS H H 8.222 0.000 1 62 8 8 CYS HA H 4.333 0.000 1 63 8 8 CYS HB2 H 3.067 0.000 1 64 8 8 CYS HB3 H 3.067 0.000 1 65 8 8 CYS CA C 56.750 0.000 1 66 8 8 CYS CB C 38.533 0.000 1 67 8 8 CYS N N 119.225 0.000 1 68 9 9 VAL H H 8.541 0.000 1 69 9 9 VAL HA H 3.783 0.000 1 70 9 9 VAL HB H 2.087 0.000 1 71 9 9 VAL HG1 H 0.911 0.000 1 72 9 9 VAL HG2 H 0.967 0.000 1 73 9 9 VAL CA C 63.105 0.000 1 74 9 9 VAL CB C 29.037 0.000 1 75 9 9 VAL N N 118.030 0.000 1 76 10 10 GLY H H 8.034 0.000 1 77 10 10 GLY HA2 H 3.816 0.000 1 78 10 10 GLY HA3 H 3.816 0.000 1 79 10 10 GLY CA C 43.992 0.000 1 80 10 10 GLY N N 111.313 0.000 1 81 11 11 TYR H H 7.432 0.000 1 82 11 11 TYR HA H 4.602 0.000 1 83 11 11 TYR HB2 H 3.343 0.000 1 84 11 11 TYR HB3 H 2.847 0.000 1 85 11 11 TYR HD1 H 7.197 0.000 1 86 11 11 TYR HD2 H 7.197 0.000 1 87 11 11 TYR HE1 H 6.779 0.000 1 88 11 11 TYR HE2 H 6.779 0.000 1 89 11 11 TYR CA C 54.835 0.000 1 90 11 11 TYR CB C 35.359 0.000 1 91 11 11 TYR N N 119.082 0.000 1 92 12 12 HIS H H 8.180 0.000 1 93 12 12 HIS HA H 4.393 0.000 1 94 12 12 HIS HB2 H 3.519 0.000 1 95 12 12 HIS HB3 H 3.611 0.000 1 96 12 12 HIS HD2 H 7.258 0.000 1 97 12 12 HIS HE1 H 8.598 0.000 1 98 12 12 HIS CA C 53.704 0.000 1 99 12 12 HIS CB C 22.856 0.000 1 100 12 12 HIS N N 113.209 0.000 1 101 13 13 GLY H H 8.305 0.000 1 102 13 13 GLY HA2 H 3.520 0.000 1 103 13 13 GLY HA3 H 4.672 0.000 1 104 13 13 GLY CA C 42.388 0.000 1 105 13 13 GLY N N 106.528 0.000 1 106 14 14 TYR H H 8.585 0.000 1 107 14 14 TYR HA H 4.800 0.000 1 108 14 14 TYR HB2 H 2.812 0.000 1 109 14 14 TYR HB3 H 2.733 0.000 1 110 14 14 TYR HD1 H 6.746 0.000 1 111 14 14 TYR HD2 H 6.746 0.000 1 112 14 14 TYR HE1 H 6.076 0.000 1 113 14 14 TYR HE2 H 6.076 0.000 1 114 14 14 TYR CA C 52.809 0.000 1 115 14 14 TYR CB C 38.108 0.000 1 116 14 14 TYR N N 115.885 0.000 1 117 15 15 CYS H H 8.552 0.000 1 118 15 15 CYS HA H 5.461 0.000 1 119 15 15 CYS HB2 H 2.876 0.000 1 120 15 15 CYS HB3 H 2.521 0.000 1 121 15 15 CYS CA C 50.942 0.000 1 122 15 15 CYS CB C 38.471 0.000 1 123 15 15 CYS N N 120.625 0.000 1 124 16 16 ILE H H 9.307 0.000 1 125 16 16 ILE HA H 4.828 0.000 1 126 16 16 ILE HB H 1.933 0.000 1 127 16 16 ILE HG12 H 1.579 0.000 1 128 16 16 ILE HG13 H 1.006 0.000 1 129 16 16 ILE HG2 H 0.862 0.000 1 130 16 16 ILE HD1 H 0.805 0.000 1 131 16 16 ILE CA C 56.950 0.000 1 132 16 16 ILE CB C 40.157 0.000 1 133 16 16 ILE CG1 C 23.483 0.000 1 134 16 16 ILE CG2 C 15.465 0.000 1 135 16 16 ILE CD1 C 12.602 0.000 1 136 16 16 ILE N N 120.270 0.000 1 137 17 17 ARG H H 8.785 0.000 1 138 17 17 ARG HA H 4.430 0.000 1 139 17 17 ARG HB2 H 1.734 0.000 1 140 17 17 ARG HB3 H 1.995 0.000 1 141 17 17 ARG HG2 H 1.654 0.000 1 142 17 17 ARG HG3 H 1.654 0.000 1 143 17 17 ARG HD2 H 3.258 0.000 1 144 17 17 ARG HD3 H 3.258 0.000 1 145 17 17 ARG HE H 7.269 0.000 1 146 17 17 ARG CA C 54.388 0.000 1 147 17 17 ARG CB C 27.365 0.000 1 148 17 17 ARG N N 123.769 0.000 1 149 18 18 SER H H 7.598 0.000 1 150 18 18 SER HA H 4.429 0.000 1 151 18 18 SER HB2 H 3.748 0.000 1 152 18 18 SER HB3 H 4.003 0.000 1 153 18 18 SER CA C 54.941 0.000 1 154 18 18 SER CB C 60.691 0.000 1 155 18 18 SER N N 114.847 0.000 1 156 19 19 LYS H H 8.408 0.000 1 157 19 19 LYS HA H 4.240 0.000 1 158 19 19 LYS HB2 H 1.930 0.000 1 159 19 19 LYS HB3 H 1.767 0.000 1 160 19 19 LYS HG2 H 1.524 0.000 1 161 19 19 LYS HG3 H 1.446 0.000 1 162 19 19 LYS HD2 H 1.647 0.000 1 163 19 19 LYS HD3 H 1.647 0.000 1 164 19 19 LYS HE2 H 2.983 0.000 1 165 19 19 LYS HE3 H 2.983 0.000 1 166 19 19 LYS CA C 54.618 0.000 1 167 19 19 LYS CB C 30.372 0.000 1 168 19 19 LYS N N 120.493 0.000 1 169 20 20 VAL H H 7.699 0.000 1 170 20 20 VAL HA H 4.261 0.000 1 171 20 20 VAL HB H 1.930 0.000 1 172 20 20 VAL HG1 H 0.882 0.000 1 173 20 20 VAL HG2 H 0.836 0.000 1 174 20 20 VAL CA C 57.617 0.000 1 175 20 20 VAL CB C 31.528 0.000 1 176 20 20 VAL N N 115.843 0.000 1 177 21 21 CYS H H 8.761 0.000 1 178 21 21 CYS HA H 4.687 0.000 1 179 21 21 CYS HB2 H 2.581 0.000 1 180 21 21 CYS HB3 H 2.581 0.000 1 181 21 21 CYS CA C 51.728 0.000 1 182 21 21 CYS CB C 39.020 0.000 1 183 21 21 CYS N N 124.217 0.000 1 184 22 22 PRO HA H 4.548 0.000 1 185 22 22 PRO HB2 H 2.272 0.000 1 186 22 22 PRO HB3 H 2.018 0.000 1 187 22 22 PRO HG2 H 2.226 0.000 1 188 22 22 PRO HG3 H 2.130 0.000 1 189 22 22 PRO HD2 H 3.747 0.000 1 190 22 22 PRO HD3 H 3.837 0.000 1 191 22 22 PRO CA C 59.597 0.000 1 192 22 22 PRO CB C 28.905 0.000 1 193 22 22 PRO CG C 24.838 0.000 1 194 23 23 LYS H H 8.496 0.000 1 195 23 23 LYS HA H 4.406 0.000 1 196 23 23 LYS HB2 H 1.732 0.000 1 197 23 23 LYS HB3 H 1.732 0.000 1 198 23 23 LYS HG2 H 1.481 0.000 1 199 23 23 LYS HG3 H 1.481 0.000 1 200 23 23 LYS HD2 H 1.617 0.000 1 201 23 23 LYS HD3 H 1.617 0.000 1 202 23 23 LYS HE2 H 3.008 0.000 1 203 23 23 LYS HE3 H 3.008 0.000 1 204 23 23 LYS CA C 52.933 0.000 1 205 23 23 LYS CB C 28.810 0.000 1 206 23 23 LYS N N 122.669 0.000 1 207 24 24 PRO HA H 4.576 0.000 1 208 24 24 PRO HB2 H 1.873 0.000 1 209 24 24 PRO HB3 H 2.346 0.000 1 210 24 24 PRO HG2 H 0.997 0.000 1 211 24 24 PRO HG3 H 0.997 0.000 1 212 24 24 PRO HD2 H 2.790 0.000 1 213 24 24 PRO HD3 H 3.306 0.000 1 214 24 24 PRO CA C 61.129 0.000 1 215 24 24 PRO CB C 29.831 0.000 1 216 25 25 PHE H H 8.989 0.000 1 217 25 25 PHE HA H 4.638 0.000 1 218 25 25 PHE HB2 H 3.219 0.000 1 219 25 25 PHE HB3 H 2.944 0.000 1 220 25 25 PHE HD1 H 7.200 0.000 1 221 25 25 PHE HD2 H 7.200 0.000 1 222 25 25 PHE HE1 H 7.396 0.000 1 223 25 25 PHE HE2 H 7.396 0.000 1 224 25 25 PHE CA C 55.269 0.000 1 225 25 25 PHE CB C 37.734 0.000 1 226 25 25 PHE N N 125.539 0.000 1 227 26 26 ALA H H 8.933 0.000 1 228 26 26 ALA HA H 4.656 0.000 1 229 26 26 ALA HB H 1.393 0.000 1 230 26 26 ALA CA C 48.098 0.000 1 231 26 26 ALA CB C 19.946 0.000 1 232 26 26 ALA N N 121.283 0.000 1 233 27 27 ALA H H 8.370 0.000 1 234 27 27 ALA HA H 4.795 0.000 1 235 27 27 ALA HB H 1.403 0.000 1 236 27 27 ALA CA C 50.259 0.000 1 237 27 27 ALA CB C 16.063 0.000 1 238 27 27 ALA N N 124.801 0.000 1 239 28 28 PHE H H 9.238 0.000 1 240 28 28 PHE HA H 4.637 0.000 1 241 28 28 PHE HB2 H 2.898 0.000 1 242 28 28 PHE HB3 H 2.699 0.000 1 243 28 28 PHE HD1 H 7.046 0.000 1 244 28 28 PHE HD2 H 7.046 0.000 1 245 28 28 PHE HE1 H 6.868 0.000 1 246 28 28 PHE HE2 H 6.868 0.000 1 247 28 28 PHE HZ H 6.914 0.000 1 248 28 28 PHE CA C 54.279 0.000 1 249 28 28 PHE CB C 37.891 0.000 1 250 28 28 PHE N N 128.388 0.000 1 251 29 29 GLY H H 8.213 0.000 1 252 29 29 GLY HA2 H 3.712 0.000 1 253 29 29 GLY HA3 H 4.173 0.000 1 254 29 29 GLY CA C 41.750 0.000 1 255 29 29 GLY N N 109.682 0.000 1 256 30 30 THR H H 7.991 0.000 1 257 30 30 THR HA H 5.003 0.000 1 258 30 30 THR HB H 4.503 0.000 1 259 30 30 THR HG2 H 1.061 0.000 1 260 30 30 THR CA C 58.131 0.000 1 261 30 30 THR CB C 70.297 0.000 1 262 31 31 CYS H H 7.794 0.000 1 263 31 31 CYS HA H 4.307 0.000 1 264 31 31 CYS HB2 H 3.217 0.000 1 265 31 31 CYS HB3 H 3.025 0.000 1 266 31 31 CYS CB C 45.239 0.000 1 267 31 31 CYS N N 111.216 0.000 1 268 32 32 SER H H 8.223 0.000 1 269 32 32 SER HA H 4.163 0.000 1 270 32 32 SER HB2 H 3.610 0.000 1 271 32 32 SER HB3 H 3.427 0.000 1 272 32 32 SER CA C 58.467 0.000 1 273 32 32 SER CB C 58.492 0.000 1 274 32 32 SER N N 112.295 0.000 1 275 33 33 TRP H H 10.387 0.000 1 276 33 33 TRP HA H 4.206 0.000 1 277 33 33 TRP HB2 H 3.581 0.000 1 278 33 33 TRP HB3 H 3.253 0.000 1 279 33 33 TRP HD1 H 7.255 0.000 1 280 33 33 TRP HE1 H 10.286 0.000 1 281 33 33 TRP HE3 H 7.597 0.000 1 282 33 33 TRP HZ2 H 7.597 0.000 1 283 33 33 TRP HZ3 H 7.167 0.000 1 284 33 33 TRP HH2 H 7.297 0.000 1 285 33 33 TRP CA C 54.672 0.000 1 286 33 33 TRP CB C 23.122 0.000 1 287 34 34 ARG H H 9.312 0.000 1 288 34 34 ARG HA H 3.586 0.000 1 289 34 34 ARG HB2 H 2.351 0.000 1 290 34 34 ARG HB3 H 2.086 0.000 1 291 34 34 ARG HG2 H 1.612 0.000 1 292 34 34 ARG HG3 H 1.477 0.000 1 293 34 34 ARG HD2 H 3.222 0.000 1 294 34 34 ARG HD3 H 3.222 0.000 1 295 34 34 ARG HE H 7.215 0.000 1 296 34 34 ARG CA C 55.419 0.000 1 297 34 34 ARG CB C 24.697 0.000 1 298 34 34 ARG N N 110.941 0.000 1 299 35 35 GLN H H 7.835 0.000 1 300 35 35 GLN HA H 4.305 0.000 1 301 35 35 GLN HB2 H 2.112 0.000 1 302 35 35 GLN HB3 H 2.331 0.000 1 303 35 35 GLN HG2 H 2.521 0.000 1 304 35 35 GLN HG3 H 2.725 0.000 1 305 35 35 GLN HE21 H 6.942 0.000 1 306 35 35 GLN HE22 H 7.621 0.000 1 307 35 35 GLN CB C 27.416 0.000 1 308 35 35 GLN N N 117.765 0.000 1 309 36 36 LYS H H 8.244 0.000 1 310 36 36 LYS HA H 4.780 0.000 1 311 36 36 LYS HB2 H 1.171 0.000 1 312 36 36 LYS HB3 H 1.822 0.000 1 313 36 36 LYS HG2 H 1.306 0.000 1 314 36 36 LYS HG3 H 1.306 0.000 1 315 36 36 LYS HD2 H 1.470 0.000 1 316 36 36 LYS HD3 H 1.470 0.000 1 317 36 36 LYS HE2 H 2.799 0.000 1 318 36 36 LYS HE3 H 2.861 0.000 1 319 36 36 LYS CA C 51.659 0.000 1 320 36 36 LYS CB C 35.094 0.000 1 321 36 36 LYS N N 117.144 0.000 1 322 37 37 THR H H 9.014 0.000 1 323 37 37 THR HA H 4.217 0.000 1 324 37 37 THR HB H 3.952 0.000 1 325 37 37 THR HG2 H 1.096 0.000 1 326 37 37 THR CA C 60.609 0.000 1 327 37 37 THR CB C 67.899 0.000 1 328 37 37 THR N N 121.399 0.000 1 329 38 38 CYS H H 7.794 0.000 1 330 38 38 CYS HA H 4.882 0.000 1 331 38 38 CYS HB2 H 2.444 0.000 1 332 38 38 CYS HB3 H 2.972 0.000 1 333 38 38 CYS CA C 52.383 0.000 1 334 38 38 CYS CB C 37.558 0.000 1 335 38 38 CYS N N 124.640 0.000 1 336 39 39 CYS H H 9.335 0.000 1 337 39 39 CYS HA H 5.313 0.000 1 338 39 39 CYS HB2 H 2.489 0.000 1 339 39 39 CYS HB3 H 1.873 0.000 1 340 39 39 CYS CA C 50.285 0.000 1 341 39 39 CYS CB C 38.674 0.000 1 342 39 39 CYS N N 128.409 0.000 1 343 40 40 VAL H H 9.216 0.000 1 344 40 40 VAL HA H 4.585 0.000 1 345 40 40 VAL HB H 1.967 0.000 1 346 40 40 VAL HG1 H 0.834 0.000 1 347 40 40 VAL HG2 H 0.882 0.000 1 348 40 40 VAL CA C 57.527 0.000 1 349 40 40 VAL CB C 32.858 0.000 1 350 40 40 VAL N N 118.684 0.000 1 stop_ save_