data_30784 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of plant defensin SlD26 ; _BMRB_accession_number 30784 _BMRB_flat_file_name bmr30784.str _Entry_type original _Submission_date 2020-08-04 _Accession_date 2020-08-04 _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" 261 "13C chemical shifts" 93 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-07 original BMRB . stop_ _Original_release_date 2020-09-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Histidine-Rich Defensins from theSolanaceaeandBrasicaceaeAre Antifungal and Metal Binding Proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32847065 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 'J. Fungi (Basel)' _Journal_volume 6 _Journal_issue . _Journal_ISSN 2309-608X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SlD26 plant defensin' _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 5444.244 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; AKHCGKHSKSWNGKCFHKKC NHWCMEKEDAKYGSCSHGDC YCYYHC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 HIS 4 CYS 5 GLY 6 LYS 7 HIS 8 SER 9 LYS 10 SER 11 TRP 12 ASN 13 GLY 14 LYS 15 CYS 16 PHE 17 HIS 18 LYS 19 LYS 20 CYS 21 ASN 22 HIS 23 TRP 24 CYS 25 MET 26 GLU 27 LYS 28 GLU 29 ASP 30 ALA 31 LYS 32 TYR 33 GLY 34 SER 35 CYS 36 SER 37 HIS 38 GLY 39 ASP 40 CYS 41 TYR 42 CYS 43 TYR 44 TYR 45 HIS 46 CYS 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 Tomato 4081 Eukaryota Viridiplantae Solanum lycopersicum 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 'chemical shift assignment' 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 protons ppm 0 internal indirect . . . 0.251449530 DSS H 1 protons ppm 0 internal direct . . . 1.0 DSS N 15 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 4.096 0.001 1 2 1 1 ALA HB H 1.476 0.004 . 3 1 1 ALA CA C 51.537 0.000 1 4 1 1 ALA CB C 19.407 0.000 1 5 2 2 LYS H H 8.581 0.002 1 6 2 2 LYS HA H 4.361 0.004 1 7 2 2 LYS HB2 H 1.744 0.002 2 8 2 2 LYS HB3 H 1.795 0.008 2 9 2 2 LYS HG2 H 1.418 0.004 2 10 2 2 LYS HG3 H 1.428 0.015 2 11 2 2 LYS HD2 H 1.697 0.009 2 12 2 2 LYS HD3 H 1.697 0.009 2 13 2 2 LYS HE2 H 3.000 0.000 2 14 2 2 LYS HE3 H 3.000 0.000 2 15 2 2 LYS CA C 56.467 0.000 1 16 2 2 LYS CB C 33.804 0.030 1 17 2 2 LYS CG C 25.036 0.000 1 18 2 2 LYS CD C 29.124 0.000 1 19 2 2 LYS N N 121.187 0.000 1 20 3 3 HIS H H 8.631 0.003 1 21 3 3 HIS HA H 5.274 0.002 1 22 3 3 HIS HB2 H 3.206 0.004 2 23 3 3 HIS HB3 H 3.206 0.004 2 24 3 3 HIS HD2 H 6.927 0.003 1 25 3 3 HIS HE1 H 8.553 0.000 1 26 3 3 HIS CA C 55.516 0.000 1 27 3 3 HIS CB C 31.407 0.000 1 28 3 3 HIS N N 119.111 0.000 1 29 4 4 CYS H H 9.196 0.001 1 30 4 4 CYS HA H 5.068 0.010 1 31 4 4 CYS HB2 H 3.012 0.005 2 32 4 4 CYS HB3 H 3.221 0.006 2 33 4 4 CYS CA C 58.609 0.000 1 34 4 4 CYS CB C 40.545 0.026 1 35 4 4 CYS N N 121.063 0.000 1 36 5 5 GLY H H 8.913 0.001 1 37 5 5 GLY HA2 H 2.876 0.004 2 38 5 5 GLY HA3 H 4.209 0.006 2 39 5 5 GLY CA C 44.566 0.007 1 40 5 5 GLY N N 112.952 0.000 1 41 6 6 LYS H H 9.046 0.001 1 42 6 6 LYS HA H 4.659 0.002 1 43 6 6 LYS HB2 H 1.756 0.005 2 44 6 6 LYS HB3 H 1.878 0.007 2 45 6 6 LYS HG2 H 1.388 0.004 2 46 6 6 LYS HG3 H 1.388 0.004 2 47 6 6 LYS HD2 H 1.537 0.001 2 48 6 6 LYS HD3 H 1.613 0.003 2 49 6 6 LYS HE2 H 2.806 0.000 2 50 6 6 LYS HE3 H 2.806 0.000 2 51 6 6 LYS CA C 54.635 0.000 1 52 6 6 LYS CB C 36.082 0.002 1 53 6 6 LYS CG C 24.286 0.000 1 54 6 6 LYS CD C 29.084 0.008 1 55 6 6 LYS N N 116.706 0.000 1 56 7 7 HIS H H 8.990 0.004 1 57 7 7 HIS HA H 3.541 0.005 1 58 7 7 HIS HB2 H 2.908 0.004 2 59 7 7 HIS HB3 H 2.980 0.007 2 60 7 7 HIS HD2 H 7.180 0.000 1 61 7 7 HIS HE1 H 8.648 0.000 1 62 7 7 HIS CA C 56.310 0.000 1 63 7 7 HIS CB C 28.259 0.000 1 64 7 7 HIS N N 130.943 0.000 1 65 8 8 SER H H 8.566 0.002 1 66 8 8 SER HA H 4.630 0.004 1 67 8 8 SER HB2 H 3.578 0.008 2 68 8 8 SER HB3 H 3.939 0.009 2 69 8 8 SER CA C 57.824 0.000 1 70 8 8 SER CB C 63.454 0.008 1 71 9 9 LYS H H 7.261 0.004 1 72 9 9 LYS HA H 4.268 0.005 1 73 9 9 LYS HB2 H 1.789 0.000 2 74 9 9 LYS HB3 H 1.789 0.000 2 75 10 10 SER H H 8.261 0.002 1 76 10 10 SER HA H 4.610 0.005 1 77 10 10 SER HB2 H 3.818 0.004 2 78 10 10 SER HB3 H 4.155 0.015 2 79 10 10 SER N N 111.893 0.000 1 80 11 11 TRP H H 8.328 0.001 1 81 11 11 TRP HA H 3.445 0.007 1 82 11 11 TRP HB2 H 2.881 0.008 2 83 11 11 TRP HB3 H 2.881 0.008 2 84 11 11 TRP HD1 H 7.001 0.000 1 85 11 11 TRP HE1 H 9.053 0.001 1 86 11 11 TRP CA C 58.415 0.000 1 87 11 11 TRP CB C 28.424 0.000 1 88 11 11 TRP N N 124.822 0.000 1 89 12 12 ASN HA H 4.640 0.002 1 90 12 12 ASN HB2 H 2.342 0.012 2 91 12 12 ASN HB3 H 2.379 0.011 2 92 12 12 ASN HD21 H 7.369 0.006 2 93 12 12 ASN HD22 H 6.766 0.007 2 94 12 12 ASN CA C 52.247 0.000 1 95 12 12 ASN CB C 41.526 0.000 1 96 12 12 ASN ND2 N 113.205 0.005 1 97 13 13 GLY H H 8.175 0.004 1 98 13 13 GLY HA2 H 3.733 0.003 2 99 13 13 GLY HA3 H 4.064 0.002 2 100 13 13 GLY CA C 43.873 0.000 1 101 13 13 GLY N N 109.282 0.000 1 102 14 14 LYS H H 8.408 0.002 1 103 14 14 LYS HA H 4.204 0.002 1 104 14 14 LYS HB2 H 1.671 0.011 2 105 14 14 LYS HB3 H 1.779 0.002 2 106 14 14 LYS HG2 H 1.150 0.009 2 107 14 14 LYS HG3 H 1.359 0.002 2 108 14 14 LYS HE2 H 2.944 0.002 2 109 14 14 LYS HE3 H 2.944 0.002 2 110 14 14 LYS CB C 32.682 0.062 1 111 14 14 LYS CG C 24.853 0.009 1 112 14 14 LYS N N 121.492 0.000 1 113 15 15 CYS H H 8.506 0.005 1 114 15 15 CYS HA H 4.243 0.006 1 115 15 15 CYS HB2 H 2.460 0.006 2 116 15 15 CYS HB3 H 2.626 0.010 2 117 15 15 CYS CA C 56.830 0.000 1 118 15 15 CYS CB C 39.252 0.036 1 119 15 15 CYS N N 123.656 0.000 1 120 16 16 PHE H H 6.725 0.009 1 121 16 16 PHE HA H 4.912 0.007 1 122 16 16 PHE HB2 H 2.773 0.003 2 123 16 16 PHE HB3 H 3.560 0.005 2 124 16 16 PHE HD1 H 7.415 0.000 3 125 16 16 PHE HD2 H 7.415 0.000 3 126 16 16 PHE HE1 H 7.387 0.000 3 127 16 16 PHE HE2 H 7.387 0.000 3 128 16 16 PHE CA C 57.162 0.000 1 129 16 16 PHE CB C 42.631 0.004 1 130 16 16 PHE N N 114.702 0.000 1 131 17 17 HIS HA H 4.137 0.005 1 132 17 17 HIS HB2 H 3.388 0.009 2 133 17 17 HIS HB3 H 3.464 0.002 2 134 17 17 HIS HD2 H 7.264 0.001 1 135 17 17 HIS HE1 H 8.630 0.000 1 136 17 17 HIS CA C 61.111 0.000 1 137 17 17 HIS CB C 30.021 0.018 1 138 18 18 LYS H H 9.223 0.003 1 139 18 18 LYS HA H 4.059 0.005 1 140 18 18 LYS HB2 H 1.932 0.000 2 141 18 18 LYS HB3 H 2.016 0.002 2 142 18 18 LYS HG2 H 1.471 0.011 2 143 18 18 LYS HG3 H 1.631 0.011 2 144 18 18 LYS HD2 H 1.771 0.005 2 145 18 18 LYS HD3 H 1.771 0.005 2 146 18 18 LYS HE2 H 3.048 0.000 2 147 18 18 LYS HE3 H 3.048 0.000 2 148 18 18 LYS CA C 60.427 0.000 1 149 18 18 LYS CB C 32.193 0.020 1 150 18 18 LYS CG C 25.658 0.027 1 151 18 18 LYS CD C 29.430 0.000 1 152 18 18 LYS N N 119.362 0.000 1 153 19 19 LYS H H 7.256 0.005 1 154 19 19 LYS HA H 4.381 0.006 1 155 19 19 LYS HB2 H 2.007 0.013 2 156 19 19 LYS HB3 H 2.170 0.002 2 157 19 19 LYS HG2 H 1.580 0.004 2 158 19 19 LYS HG3 H 1.766 0.011 2 159 19 19 LYS HD2 H 1.855 0.000 2 160 19 19 LYS HD3 H 1.855 0.000 2 161 19 19 LYS HE2 H 2.872 0.000 2 162 19 19 LYS HE3 H 2.927 0.000 2 163 19 19 LYS CA C 59.423 0.000 1 164 19 19 LYS CB C 34.032 0.002 1 165 19 19 LYS CG C 25.853 0.004 1 166 19 19 LYS CD C 29.598 0.000 1 167 19 19 LYS N N 118.169 0.000 1 168 20 20 CYS H H 8.359 0.003 1 169 20 20 CYS HA H 4.246 0.006 1 170 20 20 CYS HB2 H 2.379 0.003 2 171 20 20 CYS HB3 H 2.379 0.003 2 172 20 20 CYS N N 119.533 0.000 1 173 21 21 ASN H H 8.602 0.003 1 174 21 21 ASN HA H 4.103 0.006 1 175 21 21 ASN HB2 H 2.847 0.005 2 176 21 21 ASN HB3 H 2.847 0.005 2 177 21 21 ASN HD21 H 7.781 0.006 2 178 21 21 ASN HD22 H 6.700 0.011 2 179 21 21 ASN CA C 57.970 0.000 1 180 21 21 ASN CB C 39.166 0.000 1 181 21 21 ASN N N 118.096 0.000 1 182 21 21 ASN ND2 N 113.730 0.018 1 183 22 22 HIS H H 8.108 0.004 1 184 22 22 HIS HA H 4.338 0.002 1 185 22 22 HIS HB2 H 3.459 0.003 2 186 22 22 HIS HB3 H 3.459 0.003 2 187 22 22 HIS HD2 H 7.501 0.002 1 188 22 22 HIS HE1 H 8.671 0.000 1 189 22 22 HIS CA C 55.659 0.000 1 190 22 22 HIS CB C 28.555 0.000 1 191 22 22 HIS N N 115.106 0.000 1 192 23 23 TRP H H 8.851 0.002 1 193 23 23 TRP HA H 4.222 0.002 1 194 23 23 TRP HB2 H 3.727 0.005 2 195 23 23 TRP HB3 H 3.869 0.007 2 196 23 23 TRP HD1 H 7.270 0.001 1 197 23 23 TRP HE1 H 10.445 0.004 1 198 23 23 TRP CB C 29.608 0.001 1 199 23 23 TRP N N 121.578 0.000 1 200 24 24 CYS H H 9.045 0.003 1 201 24 24 CYS HA H 4.195 0.001 1 202 24 24 CYS HB2 H 2.453 0.005 2 203 24 24 CYS HB3 H 2.719 0.003 2 204 24 24 CYS CB C 35.538 0.010 1 205 24 24 CYS N N 121.487 0.000 1 206 25 25 MET H H 7.919 0.004 1 207 25 25 MET HA H 4.256 0.002 1 208 25 25 MET HB2 H 2.202 0.004 2 209 25 25 MET HB3 H 2.201 0.004 2 210 25 25 MET HG2 H 2.635 0.001 2 211 25 25 MET HG3 H 2.635 0.001 2 212 25 25 MET CA C 59.298 0.000 1 213 25 25 MET CB C 31.343 0.000 1 214 25 25 MET CG C 31.370 0.000 1 215 25 25 MET N N 117.407 0.000 1 216 26 26 GLU H H 8.526 0.001 1 217 26 26 GLU HA H 4.164 0.003 1 218 26 26 GLU HB2 H 1.878 0.002 2 219 26 26 GLU HB3 H 1.878 0.002 2 220 26 26 GLU HG2 H 2.243 0.007 2 221 26 26 GLU HG3 H 2.295 0.003 2 222 26 26 GLU CA C 58.229 0.000 1 223 26 26 GLU CB C 30.014 0.000 1 224 26 26 GLU CG C 35.657 0.011 1 225 26 26 GLU N N 116.148 0.000 1 226 27 27 LYS H H 8.582 0.004 1 227 27 27 LYS HA H 4.336 0.006 1 228 27 27 LYS HB2 H 1.090 0.001 2 229 27 27 LYS HB3 H 1.234 0.002 2 230 27 27 LYS HG2 H 0.109 0.003 2 231 27 27 LYS HG3 H 0.706 0.015 2 232 27 27 LYS HD2 H 0.898 0.003 2 233 27 27 LYS HD3 H 1.091 0.001 2 234 27 27 LYS HE2 H 2.496 0.001 2 235 27 27 LYS HE3 H 2.496 0.001 2 236 27 27 LYS CA C 59.718 0.000 1 237 27 27 LYS CB C 32.328 0.012 1 238 27 27 LYS CG C 23.921 0.003 1 239 27 27 LYS CD C 27.552 0.008 1 240 27 27 LYS CE C 41.787 0.021 1 241 27 27 LYS N N 115.073 0.000 1 242 28 28 GLU H H 6.727 0.002 1 243 28 28 GLU HA H 4.835 0.005 1 244 28 28 GLU HB2 H 2.303 0.011 2 245 28 28 GLU HB3 H 2.598 0.010 2 246 28 28 GLU HG2 H 1.985 0.000 2 247 28 28 GLU HG3 H 2.155 0.000 2 248 28 28 GLU CA C 55.560 0.000 1 249 28 28 GLU CB C 29.580 0.041 1 250 28 28 GLU CG C 34.363 0.000 1 251 29 29 ASP H H 7.934 0.001 1 252 29 29 ASP HA H 4.539 0.002 1 253 29 29 ASP HB2 H 2.772 0.000 2 254 29 29 ASP HB3 H 3.237 0.001 2 255 29 29 ASP CA C 55.077 0.000 1 256 29 29 ASP CB C 38.208 0.033 1 257 30 30 ALA H H 7.912 0.003 1 258 30 30 ALA HA H 4.170 0.003 1 259 30 30 ALA HB H 0.800 0.005 . 260 30 30 ALA CA C 50.740 0.000 1 261 30 30 ALA CB C 21.603 0.000 1 262 30 30 ALA N N 119.609 0.000 1 263 31 31 LYS H H 8.301 0.003 1 264 31 31 LYS HA H 4.235 0.002 1 265 31 31 LYS HB2 H 1.634 0.001 2 266 31 31 LYS HB3 H 1.901 0.003 2 267 31 31 LYS HG2 H 1.621 0.011 2 268 31 31 LYS HG3 H 1.621 0.011 2 269 31 31 LYS HD2 H 1.743 0.002 2 270 31 31 LYS HD3 H 1.743 0.002 2 271 31 31 LYS HE2 H 3.099 0.000 2 272 31 31 LYS HE3 H 3.099 0.000 2 273 31 31 LYS CA C 59.069 0.000 1 274 31 31 LYS CB C 32.378 0.012 1 275 31 31 LYS CG C 24.508 0.000 1 276 31 31 LYS CD C 28.002 0.000 1 277 31 31 LYS N N 117.289 0.000 1 278 32 32 TYR H H 7.215 0.005 1 279 32 32 TYR HA H 4.761 0.005 1 280 32 32 TYR HB2 H 3.209 0.006 2 281 32 32 TYR HB3 H 3.487 0.002 2 282 32 32 TYR HD1 H 6.511 0.001 3 283 32 32 TYR HD2 H 6.511 0.001 3 284 32 32 TYR HE1 H 5.775 0.008 3 285 32 32 TYR HE2 H 5.775 0.008 3 286 32 32 TYR CA C 56.701 0.000 1 287 32 32 TYR CB C 38.304 0.053 1 288 32 32 TYR N N 107.845 0.000 1 289 33 33 GLY H H 9.753 0.003 1 290 33 33 GLY HA2 H 3.925 0.013 2 291 33 33 GLY HA3 H 5.680 0.010 2 292 33 33 GLY CA C 45.763 0.009 1 293 33 33 GLY N N 108.203 0.000 1 294 34 34 SER H H 9.463 0.002 1 295 34 34 SER HA H 4.483 0.006 1 296 34 34 SER HB2 H 3.872 0.003 2 297 34 34 SER HB3 H 3.872 0.003 2 298 34 34 SER CA C 57.899 0.000 1 299 34 34 SER CB C 65.228 0.000 1 300 35 35 CYS H H 8.980 0.006 1 301 35 35 CYS HA H 5.587 0.003 1 302 35 35 CYS HB2 H 2.772 0.013 2 303 35 35 CYS HB3 H 2.936 0.012 2 304 35 35 CYS CA C 53.670 0.000 1 305 35 35 CYS CB C 40.878 0.013 1 306 35 35 CYS N N 121.896 0.000 1 307 36 36 SER H H 9.465 0.001 1 308 36 36 SER HA H 4.498 0.006 1 309 36 36 SER HB2 H 3.467 0.010 2 310 36 36 SER HB3 H 3.467 0.010 2 311 36 36 SER CA C 57.982 0.000 1 312 36 36 SER CB C 64.270 0.000 1 313 37 37 HIS H H 9.396 0.001 1 314 37 37 HIS HA H 4.281 0.004 1 315 37 37 HIS HB2 H 3.392 0.007 2 316 37 37 HIS HB3 H 3.451 0.005 2 317 37 37 HIS HD2 H 7.290 0.015 1 318 37 37 HIS HE1 H 8.570 0.000 1 319 37 37 HIS CB C 27.027 0.003 1 320 37 37 HIS N N 124.610 0.000 1 321 38 38 GLY H H 8.786 0.002 1 322 38 38 GLY HA2 H 3.690 0.004 2 323 38 38 GLY HA3 H 4.285 0.004 2 324 38 38 GLY CA C 45.309 0.000 1 325 38 38 GLY N N 104.260 0.000 1 326 39 39 ASP H H 8.074 0.004 1 327 39 39 ASP HA H 5.008 0.006 1 328 39 39 ASP HB2 H 2.295 0.004 2 329 39 39 ASP HB3 H 2.757 0.006 2 330 39 39 ASP CA C 52.350 0.000 1 331 39 39 ASP CB C 43.401 0.003 1 332 39 39 ASP N N 120.889 0.000 1 333 40 40 CYS H H 8.660 0.003 1 334 40 40 CYS HA H 4.699 0.013 1 335 40 40 CYS HB2 H 1.750 0.000 2 336 40 40 CYS HB3 H 2.057 0.003 2 337 40 40 CYS CA C 54.802 0.000 1 338 40 40 CYS N N 116.953 0.000 1 339 41 41 TYR H H 8.994 0.004 1 340 41 41 TYR HA H 4.633 0.008 1 341 41 41 TYR HB2 H 2.099 0.005 2 342 41 41 TYR HB3 H 3.087 0.008 2 343 41 41 TYR HD1 H 6.742 0.000 3 344 41 41 TYR HD2 H 6.742 0.000 3 345 41 41 TYR HE1 H 6.668 0.001 3 346 41 41 TYR HE2 H 6.668 0.001 3 347 41 41 TYR CB C 41.282 0.011 1 348 41 41 TYR N N 123.110 0.000 1 349 42 42 CYS H H 8.653 0.005 1 350 42 42 CYS HA H 5.232 0.003 1 351 42 42 CYS HB2 H 2.726 0.008 2 352 42 42 CYS HB3 H 2.843 0.010 2 353 42 42 CYS CA C 50.631 0.000 1 354 42 42 CYS CB C 37.120 0.014 1 355 42 42 CYS N N 120.042 0.000 1 356 43 43 TYR H H 8.470 0.003 1 357 43 43 TYR HA H 4.832 0.012 1 358 43 43 TYR HB2 H 1.008 0.002 2 359 43 43 TYR HB3 H 1.966 0.006 2 360 43 43 TYR HD1 H 6.563 0.003 3 361 43 43 TYR HD2 H 6.563 0.003 3 362 43 43 TYR HE1 H 6.663 0.000 3 363 43 43 TYR HE2 H 6.663 0.000 3 364 43 43 TYR CA C 58.115 0.000 1 365 43 43 TYR CB C 40.350 0.021 1 366 43 43 TYR N N 119.985 0.000 1 367 44 44 TYR H H 8.365 0.002 1 368 44 44 TYR HA H 4.705 0.007 1 369 44 44 TYR HB2 H 2.676 0.002 2 370 44 44 TYR HB3 H 3.368 0.005 2 371 44 44 TYR HD1 H 7.209 0.002 3 372 44 44 TYR HD2 H 7.209 0.002 3 373 44 44 TYR HE1 H 6.686 0.003 3 374 44 44 TYR HE2 H 6.686 0.003 3 375 44 44 TYR CA C 57.029 0.000 1 376 44 44 TYR CB C 42.439 0.002 1 377 44 44 TYR N N 119.543 0.000 1 378 45 45 HIS H H 9.326 0.002 1 379 45 45 HIS HA H 4.757 0.005 1 380 45 45 HIS HB2 H 3.384 0.001 2 381 45 45 HIS HB3 H 3.384 0.001 2 382 45 45 HIS HD2 H 7.433 0.002 1 383 45 45 HIS HE1 H 8.649 0.000 1 384 45 45 HIS CA C 56.648 0.000 1 385 45 45 HIS CB C 28.522 0.000 1 386 45 45 HIS N N 120.419 0.000 1 387 46 46 CYS H H 8.149 0.003 1 388 46 46 CYS HA H 4.505 0.002 1 389 46 46 CYS HB2 H 3.126 0.004 2 390 46 46 CYS HB3 H 3.389 0.007 2 391 46 46 CYS CA C 56.794 0.000 1 392 46 46 CYS CB C 43.137 0.020 1 393 46 46 CYS N N 128.070 0.000 1 stop_ save_