data_30783 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of plant defensin AtD90 ; _BMRB_accession_number 30783 _BMRB_flat_file_name bmr30783.str _Entry_type original _Submission_date 2020-08-03 _Accession_date 2020-08-03 _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" 292 "13C chemical shifts" 115 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-07 original BMRB . stop_ _Original_release_date 2020-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Histidine-rich defensins from the Solanaceae and Brasicaceae are antifungal and metal binding proteins ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bleackley M. R. . 2 Vasa S. . . 3 Harvey P. J. . 4 Shafee T. M.A. . 5 Kerenga B. K. . 6 'Soares Da Costa' T. P. . 7 Craik D. J. . 8 Lowe R. G.T. . 9 Anderson M. A. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Defensin-like protein 204' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 6061.849 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; AHCDHFLGEAPVYPCKEKAC KSVCKEHYHHACKGECEYHG REVHCHCYGDYH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 HIS 3 CYS 4 ASP 5 HIS 6 PHE 7 LEU 8 GLY 9 GLU 10 ALA 11 PRO 12 VAL 13 TYR 14 PRO 15 CYS 16 LYS 17 GLU 18 LYS 19 ALA 20 CYS 21 LYS 22 SER 23 VAL 24 CYS 25 LYS 26 GLU 27 HIS 28 TYR 29 HIS 30 HIS 31 ALA 32 CYS 33 LYS 34 GLY 35 GLU 36 CYS 37 GLU 38 TYR 39 HIS 40 GLY 41 ARG 42 GLU 43 VAL 44 HIS 45 CYS 46 HIS 47 CYS 48 TYR 49 GLY 50 ASP 51 TYR 52 HIS 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 _Gene_mnemonic $entity_1 'Mouse-ear cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 'At3g05727, F18C1' 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 'recombinant technology' . Komagataella pastoris . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mg/mL peptide, 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 peptide, 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 TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _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_4 _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 4.0 . 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 protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 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 aliphatic' '2D 1H-1H 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 unit_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 ALA HA H 4.066 0.001 1 2 1 1 ALA HB H 1.495 0.002 . 3 1 1 ALA CA C 51.589 0.000 1 4 1 1 ALA CB C 19.224 0.000 1 5 2 2 HIS H H 8.884 0.000 1 6 2 2 HIS HA H 4.702 0.004 1 7 2 2 HIS HB2 H 3.184 0.002 2 8 2 2 HIS HB3 H 3.250 0.005 2 9 2 2 HIS HD2 H 7.325 0.002 1 10 2 2 HIS HE1 H 8.620 0.000 1 11 2 2 HIS CA C 55.568 0.000 1 12 2 2 HIS CB C 29.192 0.009 1 13 2 2 HIS N N 117.225 0.000 1 14 3 3 CYS H H 9.004 0.001 1 15 3 3 CYS HA H 4.384 0.001 1 16 3 3 CYS HB2 H 2.790 0.008 2 17 3 3 CYS HB3 H 3.381 0.002 2 18 3 3 CYS CA C 56.588 0.000 1 19 3 3 CYS CB C 41.994 0.007 1 20 3 3 CYS N N 122.965 0.000 1 21 4 4 ASP H H 8.058 0.002 1 22 4 4 ASP HA H 4.733 0.003 1 23 4 4 ASP HB2 H 2.545 0.008 2 24 4 4 ASP HB3 H 2.808 0.010 2 25 4 4 ASP CA C 52.813 0.000 1 26 4 4 ASP CB C 40.517 0.052 1 27 4 4 ASP N N 116.990 0.000 1 28 5 5 HIS H H 9.070 0.001 1 29 5 5 HIS HA H 4.978 0.003 1 30 5 5 HIS HB2 H 2.707 0.016 2 31 5 5 HIS HB3 H 3.090 0.003 2 32 5 5 HIS HD2 H 7.097 0.001 1 33 5 5 HIS HE1 H 8.603 0.000 1 34 5 5 HIS CB C 28.250 0.000 1 35 5 5 HIS N N 119.754 0.000 1 36 6 6 PHE H H 9.363 0.002 1 37 6 6 PHE HA H 3.973 0.001 1 38 6 6 PHE HB2 H 2.791 0.003 2 39 6 6 PHE HB3 H 3.108 0.002 2 40 6 6 PHE HD1 H 6.829 0.002 3 41 6 6 PHE HD2 H 6.829 0.002 3 42 6 6 PHE HE1 H 6.751 0.000 3 43 6 6 PHE HE2 H 6.751 0.000 3 44 6 6 PHE CA C 58.614 0.000 1 45 6 6 PHE CB C 38.557 0.017 1 46 6 6 PHE N N 130.346 0.000 1 47 7 7 LEU H H 8.247 0.001 1 48 7 7 LEU HA H 3.846 0.002 1 49 7 7 LEU HB2 H 0.205 0.004 2 50 7 7 LEU HB3 H 0.436 0.010 2 51 7 7 LEU HG H 1.373 0.002 1 52 7 7 LEU HD1 H 0.523 0.005 . 53 7 7 LEU HD2 H 0.438 0.010 . 54 7 7 LEU CA C 54.020 0.000 1 55 7 7 LEU CB C 43.144 0.007 1 56 7 7 LEU CD1 C 21.859 0.000 2 57 7 7 LEU CD2 C 25.546 0.000 2 58 7 7 LEU N N 126.881 0.000 1 59 8 8 GLY H H 5.162 0.004 1 60 8 8 GLY HA2 H 2.976 0.007 2 61 8 8 GLY HA3 H 4.103 0.003 2 62 8 8 GLY CA C 44.183 0.021 1 63 9 9 GLU H H 8.603 0.001 1 64 9 9 GLU HA H 5.375 0.002 1 65 9 9 GLU HB2 H 2.005 0.000 2 66 9 9 GLU HB3 H 2.081 0.004 2 67 9 9 GLU HG2 H 2.465 0.004 2 68 9 9 GLU HG3 H 2.465 0.004 2 69 9 9 GLU CA C 54.351 0.000 1 70 9 9 GLU CB C 32.065 0.000 1 71 9 9 GLU CG C 33.711 0.000 1 72 9 9 GLU N N 117.893 0.000 1 73 10 10 ALA H H 7.883 0.002 1 74 10 10 ALA HA H 4.743 0.008 1 75 10 10 ALA HB H 1.107 0.005 . 76 10 10 ALA CA C 49.013 0.000 1 77 10 10 ALA CB C 21.008 0.000 1 78 10 10 ALA N N 123.601 0.000 1 79 11 11 PRO HA H 4.473 0.007 1 80 11 11 PRO HB2 H 2.045 0.000 2 81 11 11 PRO HB3 H 2.144 0.000 2 82 11 11 PRO HG2 H 2.046 0.000 2 83 11 11 PRO HG3 H 2.144 0.000 2 84 11 11 PRO HD2 H 3.062 0.006 2 85 11 11 PRO HD3 H 3.512 0.003 2 86 11 11 PRO CA C 63.055 0.000 1 87 11 11 PRO CB C 30.476 0.009 1 88 11 11 PRO CG C 27.496 0.009 1 89 11 11 PRO CD C 50.001 0.042 1 90 12 12 VAL H H 7.324 0.003 1 91 12 12 VAL HA H 4.094 0.001 1 92 12 12 VAL HB H 2.017 0.006 1 93 12 12 VAL HG1 H 0.900 0.007 . 94 12 12 VAL HG2 H 0.856 0.004 . 95 12 12 VAL CA C 61.721 0.000 1 96 12 12 VAL CB C 33.250 0.000 1 97 12 12 VAL CG1 C 20.984 0.000 2 98 12 12 VAL CG2 C 21.847 0.000 2 99 12 12 VAL N N 124.184 0.000 1 100 13 13 TYR H H 8.449 0.004 1 101 13 13 TYR HA H 4.677 0.007 1 102 13 13 TYR HB2 H 2.857 0.003 2 103 13 13 TYR HB3 H 2.857 0.003 2 104 13 13 TYR HD1 H 7.113 0.004 3 105 13 13 TYR HD2 H 7.113 0.004 3 106 13 13 TYR HE1 H 6.805 0.000 3 107 13 13 TYR HE2 H 6.805 0.000 3 108 13 13 TYR CA C 55.127 0.000 1 109 13 13 TYR CB C 41.273 0.000 1 110 14 14 PRO HA H 4.163 0.005 1 111 14 14 PRO HB2 H 1.735 0.003 2 112 14 14 PRO HB3 H 2.137 0.001 2 113 14 14 PRO HG2 H 1.734 0.002 2 114 14 14 PRO HG3 H 1.734 0.002 2 115 14 14 PRO HD2 H 3.337 0.005 2 116 14 14 PRO HD3 H 3.549 0.002 2 117 14 14 PRO CA C 62.135 0.000 1 118 14 14 PRO CB C 33.999 0.004 1 119 14 14 PRO CG C 25.311 0.000 1 120 14 14 PRO CD C 49.794 0.015 1 121 15 15 CYS H H 9.277 0.001 1 122 15 15 CYS HA H 4.013 0.003 1 123 15 15 CYS HB2 H 2.763 0.006 2 124 15 15 CYS HB3 H 2.989 0.001 2 125 15 15 CYS CA C 61.211 0.000 1 126 15 15 CYS CB C 41.827 0.000 1 127 15 15 CYS N N 122.665 0.000 1 128 16 16 LYS H H 6.682 0.002 1 129 16 16 LYS HA H 4.624 0.003 1 130 16 16 LYS HB2 H 1.994 0.005 2 131 16 16 LYS HB3 H 1.994 0.005 2 132 16 16 LYS HG2 H 1.377 0.007 2 133 16 16 LYS HG3 H 1.377 0.007 2 134 16 16 LYS HD2 H 1.686 0.004 2 135 16 16 LYS HD3 H 1.779 0.007 2 136 16 16 LYS HE2 H 2.916 0.004 2 137 16 16 LYS HE3 H 2.916 0.004 2 138 16 16 LYS CB C 31.397 0.000 1 139 16 16 LYS CG C 25.171 0.000 1 140 16 16 LYS CD C 28.796 0.027 1 141 16 16 LYS CE C 42.092 0.000 1 142 16 16 LYS N N 128.176 0.000 1 143 17 17 GLU H H 9.138 0.001 1 144 17 17 GLU HA H 3.907 0.001 1 145 17 17 GLU HB2 H 2.142 0.002 2 146 17 17 GLU HB3 H 2.252 0.002 2 147 17 17 GLU HG2 H 2.520 0.000 2 148 17 17 GLU HG3 H 2.614 0.001 2 149 17 17 GLU CA C 60.846 0.000 1 150 17 17 GLU CB C 28.392 0.000 1 151 17 17 GLU N N 125.260 0.000 1 152 18 18 LYS H H 8.953 0.001 1 153 18 18 LYS HA H 3.993 0.003 1 154 18 18 LYS HB2 H 1.815 0.000 2 155 18 18 LYS HB3 H 1.882 0.000 2 156 18 18 LYS HG2 H 1.421 0.000 2 157 18 18 LYS HG3 H 1.561 0.000 2 158 18 18 LYS HD2 H 1.705 0.000 2 159 18 18 LYS HD3 H 1.705 0.000 2 160 18 18 LYS HE2 H 3.005 0.000 2 161 18 18 LYS HE3 H 3.005 0.000 2 162 18 18 LYS CA C 60.457 0.000 1 163 18 18 LYS CB C 31.995 0.051 1 164 18 18 LYS N N 118.658 0.000 1 165 19 19 ALA H H 7.061 0.002 1 166 19 19 ALA HA H 4.272 0.005 1 167 19 19 ALA HB H 1.460 0.000 . 168 19 19 ALA CA C 54.449 0.000 1 169 19 19 ALA CB C 19.142 0.000 1 170 19 19 ALA N N 121.049 0.000 1 171 20 20 CYS H H 8.594 0.000 1 172 20 20 CYS HA H 4.624 0.002 1 173 20 20 CYS HB2 H 2.725 0.010 2 174 20 20 CYS HB3 H 3.106 0.005 2 175 20 20 CYS N N 115.578 0.000 1 176 21 21 LYS H H 8.561 0.002 1 177 21 21 LYS HA H 3.604 0.001 1 178 21 21 LYS HB2 H 2.010 0.003 2 179 21 21 LYS HB3 H 2.094 0.000 2 180 21 21 LYS HG2 H 1.379 0.000 2 181 21 21 LYS HG3 H 1.423 0.000 2 182 21 21 LYS HD2 H 1.775 0.000 2 183 21 21 LYS HD3 H 1.832 0.000 2 184 21 21 LYS HE2 H 2.984 0.001 2 185 21 21 LYS HE3 H 2.984 0.001 2 186 21 21 LYS CA C 61.480 0.000 1 187 21 21 LYS CB C 31.983 0.000 1 188 21 21 LYS CD C 29.534 0.000 1 189 21 21 LYS CE C 41.939 0.000 1 190 21 21 LYS N N 119.629 0.000 1 191 22 22 SER H H 7.727 0.002 1 192 22 22 SER HA H 4.160 0.001 1 193 22 22 SER HB2 H 3.991 0.005 2 194 22 22 SER HB3 H 4.007 0.008 2 195 22 22 SER CA C 62.710 0.000 1 196 22 22 SER CB C 62.759 0.009 1 197 22 22 SER N N 112.355 0.000 1 198 23 23 VAL H H 8.811 0.003 1 199 23 23 VAL HA H 3.927 0.005 1 200 23 23 VAL HB H 1.991 0.002 1 201 23 23 VAL HG1 H 1.092 0.002 . 202 23 23 VAL HG2 H 0.911 0.001 . 203 23 23 VAL CA C 66.250 0.000 1 204 23 23 VAL CG1 C 22.648 0.000 2 205 23 23 VAL CG2 C 22.226 0.000 2 206 24 24 CYS H H 8.818 0.002 1 207 24 24 CYS HA H 4.407 0.002 1 208 24 24 CYS HB2 H 2.505 0.001 2 209 24 24 CYS HB3 H 3.223 0.001 2 210 24 24 CYS CA C 59.592 0.000 1 211 24 24 CYS CB C 35.698 0.002 1 212 25 25 LYS H H 7.653 0.001 1 213 25 25 LYS HA H 4.319 0.005 1 214 25 25 LYS HB2 H 1.875 0.001 2 215 25 25 LYS HB3 H 1.980 0.003 2 216 25 25 LYS HG2 H 1.510 0.004 2 217 25 25 LYS HG3 H 1.642 0.000 2 218 25 25 LYS HE2 H 2.988 0.000 2 219 25 25 LYS HE3 H 2.988 0.000 2 220 25 25 LYS CA C 58.683 0.000 1 221 25 25 LYS CB C 32.187 0.000 1 222 25 25 LYS CG C 25.572 0.000 1 223 25 25 LYS N N 118.005 0.000 1 224 26 26 GLU H H 7.549 0.001 1 225 26 26 GLU HA H 4.125 0.006 1 226 26 26 GLU HB2 H 2.150 0.005 2 227 26 26 GLU HB3 H 2.223 0.001 2 228 26 26 GLU HG2 H 2.400 0.012 2 229 26 26 GLU HG3 H 2.596 0.007 2 230 26 26 GLU CA C 57.716 0.000 1 231 26 26 GLU CB C 28.443 0.000 1 232 26 26 GLU CG C 33.249 0.068 1 233 26 26 GLU N N 116.524 0.000 1 234 27 27 HIS H H 7.861 0.003 1 235 27 27 HIS HA H 4.171 0.005 1 236 27 27 HIS HB2 H 2.546 0.004 2 237 27 27 HIS HB3 H 2.784 0.004 2 238 27 27 HIS HD2 H 6.989 0.001 1 239 27 27 HIS HE1 H 8.642 0.000 1 240 27 27 HIS CA C 57.254 0.000 1 241 27 27 HIS CB C 29.863 0.010 1 242 27 27 HIS N N 114.596 0.000 1 243 28 28 TYR H H 8.433 0.001 1 244 28 28 TYR HA H 4.651 0.002 1 245 28 28 TYR HB2 H 2.825 0.008 2 246 28 28 TYR HB3 H 2.960 0.004 2 247 28 28 TYR HD1 H 7.193 0.002 3 248 28 28 TYR HD2 H 7.193 0.002 3 249 28 28 TYR HE1 H 6.490 0.000 3 250 28 28 TYR HE2 H 6.490 0.000 3 251 29 29 HIS H H 8.801 0.003 1 252 29 29 HIS HA H 4.633 0.005 1 253 29 29 HIS HB2 H 3.048 0.003 2 254 29 29 HIS HB3 H 3.048 0.003 2 255 29 29 HIS HD2 H 7.202 0.000 1 256 29 29 HIS HE1 H 8.594 0.000 1 257 29 29 HIS CB C 28.098 0.000 1 258 29 29 HIS N N 119.998 0.000 1 259 30 30 HIS H H 8.992 0.002 1 260 30 30 HIS HA H 4.810 0.006 1 261 30 30 HIS HB2 H 3.166 0.002 2 262 30 30 HIS HB3 H 3.558 0.004 2 263 30 30 HIS HD2 H 7.278 0.009 1 264 30 30 HIS HE1 H 8.638 0.000 1 265 30 30 HIS CA C 58.699 0.000 1 266 30 30 HIS CB C 27.494 0.009 1 267 30 30 HIS N N 114.472 0.000 1 268 31 31 ALA H H 8.115 0.002 1 269 31 31 ALA HA H 4.411 0.002 1 270 31 31 ALA HB H 1.342 0.000 . 271 31 31 ALA CA C 53.350 0.000 1 272 31 31 ALA CB C 18.820 0.000 1 273 31 31 ALA N N 122.241 0.000 1 274 32 32 CYS H H 9.662 0.001 1 275 32 32 CYS HA H 5.020 0.003 1 276 32 32 CYS HB2 H 3.164 0.004 2 277 32 32 CYS HB3 H 3.647 0.000 2 278 32 32 CYS CA C 54.220 0.000 1 279 32 32 CYS CB C 42.926 0.037 1 280 32 32 CYS N N 115.952 0.000 1 281 33 33 LYS H H 8.019 0.001 1 282 33 33 LYS HA H 4.644 0.003 1 283 33 33 LYS HB2 H 1.928 0.000 2 284 33 33 LYS HB3 H 2.108 0.000 2 285 33 33 LYS HG2 H 1.338 0.000 2 286 33 33 LYS HG3 H 1.516 0.000 2 287 33 33 LYS HE2 H 2.573 0.000 2 288 33 33 LYS HE3 H 2.751 0.000 2 289 33 33 LYS CB C 35.781 0.034 1 290 33 33 LYS CG C 25.486 0.000 1 291 33 33 LYS CE C 41.653 0.019 1 292 33 33 LYS N N 119.120 0.000 1 293 34 34 GLY H H 8.078 0.003 1 294 34 34 GLY HA2 H 3.433 0.004 2 295 34 34 GLY HA3 H 5.612 0.011 2 296 34 34 GLY CA C 46.500 0.011 1 297 34 34 GLY N N 110.558 0.000 1 298 35 35 GLU H H 9.375 0.001 1 299 35 35 GLU HA H 4.911 0.008 1 300 35 35 GLU HB2 H 2.031 0.007 2 301 35 35 GLU HB3 H 2.265 0.015 2 302 35 35 GLU HG2 H 2.299 0.013 2 303 35 35 GLU HG3 H 2.475 0.007 2 304 35 35 GLU CA C 54.035 0.000 1 305 35 35 GLU CB C 33.191 0.000 1 306 35 35 GLU CG C 32.812 0.008 1 307 35 35 GLU N N 122.401 0.000 1 308 36 36 CYS H H 9.180 0.001 1 309 36 36 CYS HA H 5.014 0.004 1 310 36 36 CYS HB2 H 2.642 0.006 2 311 36 36 CYS HB3 H 2.920 0.004 2 312 36 36 CYS CB C 40.264 0.025 1 313 37 37 GLU H H 8.779 0.003 1 314 37 37 GLU HA H 4.746 0.006 1 315 37 37 GLU HB2 H 1.372 0.003 2 316 37 37 GLU HB3 H 1.951 0.000 2 317 37 37 GLU HG2 H 2.236 0.004 2 318 37 37 GLU HG3 H 2.236 0.004 2 319 37 37 GLU CA C 54.533 0.000 1 320 37 37 GLU CB C 32.335 0.000 1 321 37 37 GLU CG C 34.705 0.000 1 322 37 37 GLU N N 124.230 0.000 1 323 38 38 TYR H H 9.148 0.003 1 324 38 38 TYR HA H 4.819 0.011 1 325 38 38 TYR HB2 H 2.881 0.016 2 326 38 38 TYR HB3 H 3.018 0.008 2 327 38 38 TYR HD1 H 7.061 0.004 3 328 38 38 TYR HD2 H 7.061 0.004 3 329 38 38 TYR HE1 H 6.742 0.002 3 330 38 38 TYR HE2 H 6.742 0.002 3 331 38 38 TYR CA C 54.596 0.000 1 332 38 38 TYR CB C 39.520 0.002 1 333 38 38 TYR N N 124.944 0.000 1 334 39 39 HIS H H 8.822 0.003 1 335 39 39 HIS HA H 4.720 0.004 1 336 39 39 HIS HB2 H 3.077 0.004 2 337 39 39 HIS HB3 H 3.159 0.000 2 338 39 39 HIS CA C 55.538 0.000 1 339 39 39 HIS CB C 29.709 0.000 1 340 40 40 GLY H H 9.040 0.001 1 341 40 40 GLY HA2 H 3.647 0.002 2 342 40 40 GLY HA3 H 4.007 0.001 2 343 40 40 GLY CA C 46.830 0.015 1 344 40 40 GLY N N 117.091 0.000 1 345 41 41 ARG H H 8.827 0.003 1 346 41 41 ARG HA H 4.374 0.005 1 347 41 41 ARG HB2 H 1.868 0.008 2 348 41 41 ARG HB3 H 2.095 0.008 2 349 41 41 ARG HG2 H 1.693 0.005 2 350 41 41 ARG HG3 H 1.693 0.005 2 351 41 41 ARG HD2 H 3.244 0.006 2 352 41 41 ARG HD3 H 3.244 0.006 2 353 41 41 ARG HE H 7.211 0.001 1 354 41 41 ARG CA C 56.527 0.000 1 355 41 41 ARG CB C 30.279 0.010 1 356 41 41 ARG CG C 27.375 0.000 1 357 41 41 ARG CD C 43.172 0.000 1 358 42 42 GLU H H 7.706 0.003 1 359 42 42 GLU HA H 4.656 0.005 1 360 42 42 GLU HB2 H 2.053 0.006 2 361 42 42 GLU HB3 H 2.122 0.002 2 362 42 42 GLU HG2 H 2.427 0.002 2 363 42 42 GLU HG3 H 2.427 0.002 2 364 42 42 GLU CB C 31.531 0.000 1 365 42 42 GLU CG C 34.779 0.000 1 366 42 42 GLU N N 117.713 0.000 1 367 43 43 VAL H H 8.464 0.002 1 368 43 43 VAL HA H 4.404 0.003 1 369 43 43 VAL HB H 1.633 0.002 1 370 43 43 VAL HG1 H 0.723 0.001 . 371 43 43 VAL HG2 H 0.514 0.009 . 372 43 43 VAL CA C 60.663 0.000 1 373 43 43 VAL CB C 33.021 0.000 1 374 43 43 VAL CG1 C 21.263 0.000 2 375 43 43 VAL CG2 C 21.870 0.000 2 376 43 43 VAL N N 122.053 0.000 1 377 44 44 HIS H H 8.542 0.000 1 378 44 44 HIS HA H 5.060 0.002 1 379 44 44 HIS HB2 H 2.773 0.002 2 380 44 44 HIS HB3 H 3.082 0.003 2 381 44 44 HIS HD2 H 7.308 0.001 1 382 44 44 HIS HE1 H 8.632 0.000 1 383 44 44 HIS CA C 53.638 0.000 1 384 44 44 HIS CB C 33.103 0.009 1 385 45 45 CYS H H 9.497 0.001 1 386 45 45 CYS HA H 4.984 0.001 1 387 45 45 CYS HB2 H 3.097 0.008 2 388 45 45 CYS HB3 H 3.542 0.003 2 389 45 45 CYS CB C 36.511 0.023 1 390 45 45 CYS N N 124.005 0.000 1 391 46 46 HIS H H 9.673 0.001 1 392 46 46 HIS HA H 5.041 0.001 1 393 46 46 HIS HB2 H 2.895 0.006 2 394 46 46 HIS HB3 H 3.710 0.006 2 395 46 46 HIS HD2 H 7.146 0.003 1 396 46 46 HIS CA C 54.103 0.000 1 397 46 46 HIS CB C 32.585 0.028 1 398 46 46 HIS N N 128.615 0.000 1 399 47 47 CYS H H 8.526 0.004 1 400 47 47 CYS HA H 5.520 0.001 1 401 47 47 CYS HB2 H 2.103 0.001 2 402 47 47 CYS HB3 H 2.583 0.005 2 403 47 47 CYS CA C 51.945 0.000 1 404 47 47 CYS CB C 37.418 0.005 1 405 47 47 CYS N N 119.823 0.000 1 406 48 48 TYR H H 8.875 0.001 1 407 48 48 TYR HA H 5.250 0.003 1 408 48 48 TYR HB2 H 2.656 0.004 2 409 48 48 TYR HB3 H 2.790 0.004 2 410 48 48 TYR HD1 H 6.743 0.002 3 411 48 48 TYR HD2 H 6.743 0.002 3 412 48 48 TYR HE1 H 6.842 0.000 3 413 48 48 TYR HE2 H 6.842 0.000 3 414 48 48 TYR CA C 57.129 0.000 1 415 48 48 TYR CB C 43.472 0.007 1 416 48 48 TYR N N 120.732 0.000 1 417 49 49 GLY H H 9.601 0.003 1 418 49 49 GLY HA2 H 3.962 0.002 2 419 49 49 GLY HA3 H 5.304 0.003 2 420 49 49 GLY CA C 45.083 0.000 1 421 49 49 GLY N N 109.934 0.000 1 422 50 50 ASP H H 8.644 0.004 1 423 50 50 ASP HA H 5.216 0.004 1 424 50 50 ASP HB2 H 2.770 0.004 2 425 50 50 ASP HB3 H 2.846 0.003 2 426 50 50 ASP CA C 53.151 0.000 1 427 50 50 ASP CB C 41.078 0.000 1 428 50 50 ASP N N 118.966 0.000 1 429 51 51 TYR H H 8.452 0.004 1 430 51 51 TYR HA H 4.376 0.006 1 431 51 51 TYR HB2 H 2.742 0.004 2 432 51 51 TYR HB3 H 2.903 0.003 2 433 51 51 TYR HD1 H 6.941 0.004 3 434 51 51 TYR HD2 H 6.941 0.004 3 435 51 51 TYR HE1 H 6.652 0.000 3 436 51 51 TYR HE2 H 6.652 0.000 3 437 51 51 TYR CA C 58.297 0.000 1 438 51 51 TYR CB C 39.337 0.005 1 439 52 52 HIS H H 7.959 0.001 1 440 52 52 HIS HA H 4.272 0.001 1 441 52 52 HIS HB2 H 3.047 0.005 2 442 52 52 HIS HB3 H 3.157 0.004 2 443 52 52 HIS HD2 H 7.138 0.000 1 444 52 52 HIS CA C 56.462 0.000 1 445 52 52 HIS CB C 29.570 0.018 1 446 52 52 HIS N N 122.946 0.000 1 stop_ save_