data_5848 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of S8-SP11 ; _BMRB_accession_number 5848 _BMRB_flat_file_name bmr5848.str _Entry_type original _Submission_date 2003-06-26 _Accession_date 2003-06-26 _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 Mishima M. . . 2 Takayama S. . . 3 Sasaki K. . . 4 Jee J. . . 5 Kojima C. . . 6 Isogai A. . . 7 Shirakawa M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 258 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-10-06 original author . stop_ _Original_release_date 2003-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Male Determinant Factor for Brassica Self-incompatibility' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22853138 _PubMed_ID 12835321 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mishima M. . . 2 Takayama S. . . 3 Sasaki K. . . 4 Jee J. G. . 5 Kojima C. . . 6 Isogai A. . . 7 Shirakawa M. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 36389 _Page_last 36395 _Year 2003 _Details . loop_ _Keyword defensin-like 'Male Determinant of self-Incompatibility' NMR 'SCR, cysteine-rich' SP11 stop_ save_ ################################## # Molecular system description # ################################## save_system_S-locus_pollen_protein _Saveframe_category molecular_system _Mol_system_name 'S-locus pollen protein' _Abbreviation_common 'S-locus pollen protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S-locus pollen protein' $S-locus_pollen_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S-locus_pollen_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'S-locus pollen protein' _Abbreviation_common 'S-locus pollen protein' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; NLMKRCTRGFRKLGKCTTLE EEKCKTLYPRGQCTCSDSKM NTHSCDCKSC ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 LEU 3 MET 4 LYS 5 ARG 6 CYS 7 THR 8 ARG 9 GLY 10 PHE 11 ARG 12 LYS 13 LEU 14 GLY 15 LYS 16 CYS 17 THR 18 THR 19 LEU 20 GLU 21 GLU 22 GLU 23 LYS 24 CYS 25 LYS 26 THR 27 LEU 28 TYR 29 PRO 30 ARG 31 GLY 32 GLN 33 CYS 34 THR 35 CYS 36 SER 37 ASP 38 SER 39 LYS 40 MET 41 ASN 42 THR 43 HIS 44 SER 45 CYS 46 ASP 47 CYS 48 LYS 49 SER 50 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1UGL "Solution Structure Of S8-Sp11" 100.00 50 100.00 100.00 4.36e-26 DBJ BAA92246 "S-locus pollen protein [Brassica rapa]" 100.00 74 100.00 100.00 7.69e-27 DBJ BAF91376 "S locus protein 11 [Brassica rapa]" 100.00 74 100.00 100.00 7.69e-27 GB AAF17505 "S-locus cysteine-rich protein [Brassica rapa subsp. oleifera]" 100.00 74 100.00 100.00 7.69e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S-locus_pollen_protein 'Brassica rapa' 3711 Eukaryota Viridiplantae Brassica rapa 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 $S-locus_pollen_protein 'Chemically synthetic peptides' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S-locus_pollen_protein 0.5 mM . 'phosphate buffer' 50 mM . KCl 50 mM . H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S-locus_pollen_protein 0.5 mM . 'phosphate buffer' 50 mM . KCl 50 mM . D2O 99.8 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 500 . mM pH 6.5 . na pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' DQF-COSY stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S-locus pollen protein' _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 . 4 LYS HA H 4.327 0.0 . 2 . 4 LYS HB3 H 1.811 0.0 . 3 . 4 LYS HB2 H 1.811 0.0 . 4 . 4 LYS HD3 H 1.695 0.0 . 5 . 4 LYS HD2 H 1.695 0.0 . 6 . 4 LYS HG3 H 1.515 0.0 . 7 . 4 LYS HG2 H 1.515 0.0 . 8 . 4 LYS H H 8.05 0.0 . 9 . 5 ARG HA H 4.458 0.0 . 10 . 5 ARG HB3 H 1.999 0.0 . 11 . 5 ARG HB2 H 2.059 0.0 . 12 . 5 ARG HG3 H 1.602 0.0 . 13 . 5 ARG HG2 H 1.602 0.0 . 14 . 5 ARG H H 8.346 0.0 . 15 . 6 CYS HA H 4.86 0.0 . 16 . 6 CYS HB3 H 3.151 0.0 . 17 . 6 CYS HB2 H 2.973 0.0 . 18 . 6 CYS H H 8.628 0.0 . 19 . 7 THR HA H 4.856 0.0 . 20 . 7 THR HB H 3.942 0.0 . 21 . 7 THR HG2 H 1.112 0.0 . 22 . 7 THR H H 8.27 0.0 . 23 . 8 ARG HA H 4.406 0.0 . 24 . 8 ARG HB3 H 1.286 0.0 . 25 . 8 ARG HB2 H 1.286 0.0 . 26 . 8 ARG HD3 H 2.781 0.0 . 27 . 8 ARG HD2 H 2.731 0.0 . 28 . 8 ARG HG3 H 1.203 0.0 . 29 . 8 ARG HG2 H 1.109 0.0 . 30 . 8 ARG H H 8.251 0.0 . 31 . 9 GLY HA2 H 4.08 0.0 . 32 . 9 GLY HA3 H 3.664 0.0 . 33 . 9 GLY H H 8.286 0.0 . 34 . 10 PHE HA H 4.683 0.0 . 35 . 10 PHE HB3 H 3.182 0.0 . 36 . 10 PHE HB2 H 2.88 0.0 . 37 . 10 PHE HD1 H 7.233 0.0 . 38 . 10 PHE HD2 H 7.233 0.0 . 39 . 10 PHE H H 7.943 0.0 . 40 . 11 ARG HA H 4.354 0.0 . 41 . 11 ARG HB3 H 1.681 0.0 . 42 . 11 ARG HB2 H 1.63 0.0 . 43 . 11 ARG HD3 H 3.094 0.0 . 44 . 11 ARG HD2 H 3.094 0.0 . 45 . 11 ARG HG3 H 1.546 0.0 . 46 . 11 ARG HG2 H 1.546 0.0 . 47 . 11 ARG H H 8.423 0.0 . 48 . 12 LYS HA H 4.484 0.0 . 49 . 12 LYS HB3 H 1.62 0.0 . 50 . 12 LYS HB2 H 1.563 0.0 . 51 . 12 LYS HD3 H 1.333 0.0 . 52 . 12 LYS HD2 H 1.318 0.0 . 53 . 12 LYS HE3 H 2.957 0.0 . 54 . 12 LYS HE2 H 2.95 0.0 . 55 . 12 LYS HG3 H 0.525 0.0 . 56 . 12 LYS HG2 H 0.51 0.0 . 57 . 12 LYS H H 8.372 0.0 . 58 . 13 LEU HA H 4.27 0.0 . 59 . 13 LEU HB3 H 1.689 0.0 . 60 . 13 LEU HB2 H 1.6 0.0 . 61 . 13 LEU HD1 H 0.953 0.0 . 62 . 13 LEU HD2 H 0.903 0.0 . 63 . 13 LEU HG H 1.741 0.0 . 64 . 13 LEU H H 8.223 0.0 . 65 . 14 GLY HA2 H 4.46 0.0 . 66 . 14 GLY HA3 H 3.723 0.0 . 67 . 14 GLY H H 8.184 0.0 . 68 . 15 LYS HA H 4.531 0.0 . 69 . 15 LYS HB3 H 1.887 0.0 . 70 . 15 LYS HB2 H 1.674 0.0 . 71 . 15 LYS HD3 H 1.647 0.0 . 72 . 15 LYS HD2 H 1.647 0.0 . 73 . 15 LYS HE3 H 2.99 0.0 . 74 . 15 LYS HE2 H 2.97 0.0 . 75 . 15 LYS HG3 H 1.41 0.0 . 76 . 15 LYS HG2 H 1.41 0.0 . 77 . 15 LYS H H 8.157 0.0 . 78 . 16 CYS HB3 H 3.029 0.0 . 79 . 16 CYS HB2 H 2.857 0.0 . 80 . 16 CYS H H 8.109 0.0 . 81 . 17 THR HB H 3.549 0.0 . 82 . 17 THR HG2 H 1.184 0.0 . 83 . 17 THR H H 6.648 0.0 . 84 . 18 THR HA H 4.633 0.0 . 85 . 18 THR HB H 4.007 0.0 . 86 . 18 THR HG2 H 1.289 0.0 . 87 . 18 THR H H 8.81 0.0 . 88 . 19 LEU HA H 4.156 0.0 . 89 . 19 LEU HB3 H 1.658 0.0 . 90 . 19 LEU HB2 H 1.562 0.0 . 91 . 19 LEU HD1 H 0.921 0.0 . 92 . 19 LEU HD2 H 0.865 0.0 . 93 . 19 LEU HG H 1.597 0.0 . 94 . 19 LEU H H 7.767 0.0 . 95 . 20 GLU HA H 4.129 0.0 . 96 . 20 GLU HB3 H 2.288 0.0 . 97 . 20 GLU HB2 H 2.106 0.0 . 98 . 20 GLU HG3 H 2.141 0.0 . 99 . 20 GLU HG2 H 1.946 0.0 . 100 . 20 GLU H H 7.529 0.0 . 101 . 21 GLU HA H 3.919 0.0 . 102 . 21 GLU HB3 H 2.342 0.0 . 103 . 21 GLU HB2 H 2.199 0.0 . 104 . 21 GLU HG3 H 2.229 0.0 . 105 . 21 GLU HG2 H 2.218 0.0 . 106 . 21 GLU H H 8.359 0.0 . 107 . 22 GLU HA H 4 0.0 . 108 . 22 GLU HB3 H 2.165 0.0 . 109 . 22 GLU HB2 H 2.133 0.0 . 110 . 22 GLU HG3 H 2.385 0.0 . 111 . 22 GLU HG2 H 2.302 0.0 . 112 . 22 GLU H H 7.96 0.0 . 113 . 23 LYS HA H 4 0.0 . 114 . 23 LYS HB3 H 1.926 0.0 . 115 . 23 LYS HB2 H 1.846 0.0 . 116 . 23 LYS HD3 H 1.425 0.0 . 117 . 23 LYS HD2 H 1.408 0.0 . 118 . 23 LYS HE3 H 2.888 0.0 . 119 . 23 LYS HE2 H 2.844 0.0 . 120 . 23 LYS HG3 H 1.621 0.0 . 121 . 23 LYS HG2 H 1.556 0.0 . 122 . 23 LYS H H 8.084 0.0 . 123 . 24 CYS HA H 4.498 0.0 . 124 . 24 CYS HB3 H 2.944 0.0 . 125 . 24 CYS HB2 H 2.625 0.0 . 126 . 24 CYS H H 7.871 0.0 . 127 . 25 LYS HA H 4.168 0.0 . 128 . 25 LYS HB3 H 1.935 0.0 . 129 . 25 LYS HB2 H 1.887 0.0 . 130 . 25 LYS HD3 H 1.695 0.0 . 131 . 25 LYS HD2 H 1.695 0.0 . 132 . 25 LYS HE3 H 2.988 0.0 . 133 . 25 LYS HE2 H 2.97 0.0 . 134 . 25 LYS HG3 H 1.516 0.0 . 135 . 25 LYS HG2 H 1.516 0.0 . 136 . 25 LYS H H 7.678 0.0 . 137 . 26 THR HA H 4.185 0.0 . 138 . 26 THR HB H 4.046 0.0 . 139 . 26 THR HG2 H 1.221 0.0 . 140 . 26 THR H H 7.926 0.0 . 141 . 27 LEU HA H 3.858 0.0 . 142 . 27 LEU HB2 H 1.448 0.0 . 143 . 27 LEU HB3 H 1.366 0.0 . 144 . 27 LEU HD1 H 0.743 0.0 . 145 . 27 LEU HD2 H 0.708 0.0 . 146 . 27 LEU HG H 0.604 0.0 . 147 . 27 LEU H H 8.032 0.0 . 148 . 28 TYR HA H 5.085 0.0 . 149 . 28 TYR HB3 H 3.134 0.0 . 150 . 28 TYR HB2 H 3.016 0.0 . 151 . 28 TYR HD1 H 7.199 0.0 . 152 . 28 TYR HD2 H 7.199 0.0 . 153 . 28 TYR HE1 H 6.696 0.0 . 154 . 28 TYR HE2 H 6.696 0.0 . 155 . 28 TYR H H 6.564 0.0 . 156 . 29 PRO HB3 H 2.377 0.0 . 157 . 29 PRO HB2 H 2.029 0.0 . 158 . 29 PRO HD3 H 3.654 0.0 . 159 . 29 PRO HD2 H 3.49 0.0 . 160 . 29 PRO HG3 H 2.009 0.0 . 161 . 29 PRO HG2 H 1.974 0.0 . 162 . 30 ARG HA H 4.453 0.0 . 163 . 30 ARG HB3 H 2.038 0.0 . 164 . 30 ARG HB2 H 1.766 0.0 . 165 . 30 ARG HD3 H 2.647 0.0 . 166 . 30 ARG HD2 H 2.628 0.0 . 167 . 30 ARG HG3 H 1.611 0.0 . 168 . 30 ARG HG2 H 1.587 0.0 . 169 . 30 ARG H H 8.557 0.0 . 170 . 31 GLY HA2 H 4.284 0.0 . 171 . 31 GLY HA3 H 3.672 0.0 . 172 . 31 GLY H H 8.041 0.0 . 173 . 32 GLN HA H 4.007 0.0 . 174 . 32 GLN HB3 H 2.195 0.0 . 175 . 32 GLN HB2 H 2.159 0.0 . 176 . 32 GLN HE21 H 7.452 0.0 . 177 . 32 GLN HE22 H 6.724 0.0 . 178 . 32 GLN HG3 H 2.258 0.0 . 179 . 32 GLN HG2 H 2.258 0.0 . 180 . 32 GLN H H 8.395 0.0 . 181 . 33 CYS HA H 5.452 0.0 . 182 . 33 CYS HB3 H 3.236 0.0 . 183 . 33 CYS HB2 H 2.503 0.0 . 184 . 33 CYS H H 8.948 0.0 . 185 . 34 THR HA H 4.639 0.0 . 186 . 34 THR HB H 3.813 0.0 . 187 . 34 THR HG2 H 1.175 0.0 . 188 . 34 THR H H 8.85 0.0 . 189 . 35 CYS HA H 5.101 0.0 . 190 . 35 CYS HB3 H 3.308 0.0 . 191 . 35 CYS HB2 H 2.456 0.0 . 192 . 35 CYS H H 9.22 0.0 . 193 . 36 SER HA H 4.927 0.0 . 194 . 36 SER HB3 H 3.738 0.0 . 195 . 36 SER HB2 H 3.685 0.0 . 196 . 36 SER H H 9.354 0.0 . 197 . 37 ASP HA H 5.168 0.0 . 198 . 37 ASP HB3 H 2.862 0.0 . 199 . 37 ASP HB2 H 2.663 0.0 . 200 . 37 ASP H H 8.754 0.0 . 201 . 38 SER HA H 4.722 0.0 . 202 . 38 SER HB3 H 4.019 0.0 . 203 . 38 SER HB2 H 3.767 0.0 . 204 . 38 SER H H 8.649 0.0 . 205 . 39 LYS HA H 4.295 0.0 . 206 . 39 LYS H H 8.433 0.0 . 207 . 40 MET HA H 4.437 0.0 . 208 . 40 MET HB3 H 2.213 0.0 . 209 . 40 MET HB2 H 1.945 0.0 . 210 . 40 MET HG3 H 2.535 0.0 . 211 . 40 MET HG2 H 2.452 0.0 . 212 . 40 MET H H 8.441 0.0 . 213 . 41 ASN HA H 4.454 0.0 . 214 . 41 ASN HB3 H 3.163 0.0 . 215 . 41 ASN HB2 H 2.652 0.0 . 216 . 41 ASN HD21 H 7.443 0.0 . 217 . 41 ASN HD22 H 6.783 0.0 . 218 . 41 ASN H H 8.459 0.0 . 219 . 42 THR HA H 5.345 0.0 . 220 . 42 THR HB H 4.083 0.0 . 221 . 42 THR HG2 H 1.074 0.0 . 222 . 42 THR H H 7.088 0.0 . 223 . 43 HIS HA H 5.688 0.0 . 224 . 43 HIS HB3 H 3.396 0.0 . 225 . 43 HIS HB2 H 3.342 0.0 . 226 . 43 HIS HD2 H 7.038 0.0 . 227 . 43 HIS HE1 H 10.036 0.0 . 228 . 43 HIS H H 9.133 0.0 . 229 . 44 SER HA H 4.842 0.0 . 230 . 44 SER HB3 H 3.715 0.0 . 231 . 44 SER HB2 H 3.715 0.0 . 232 . 44 SER H H 8.662 0.0 . 233 . 45 CYS HA H 5.428 0.0 . 234 . 45 CYS HB3 H 2.948 0.0 . 235 . 45 CYS HB2 H 2.669 0.0 . 236 . 45 CYS H H 8.524 0.0 . 237 . 46 ASP HA H 5.074 0.0 . 238 . 46 ASP HB3 H 2.626 0.0 . 239 . 46 ASP HB2 H 2.486 0.0 . 240 . 46 ASP H H 8.956 0.0 . 241 . 47 CYS HA H 5.07 0.0 . 242 . 47 CYS HB3 H 3.277 0.0 . 243 . 47 CYS HB2 H 3.277 0.0 . 244 . 47 CYS H H 9.022 0.0 . 245 . 48 LYS HA H 4.3 0.0 . 246 . 48 LYS HB3 H 1.916 0.0 . 247 . 48 LYS HB2 H 1.808 0.0 . 248 . 48 LYS HG3 H 1.469 0.0 . 249 . 48 LYS HG2 H 1.437 0.0 . 250 . 48 LYS H H 7.977 0.0 . 251 . 49 SER HA H 4.574 0.0 . 252 . 49 SER HB3 H 3.808 0.0 . 253 . 49 SER HB2 H 3.658 0.0 . 254 . 49 SER H H 7.822 0.0 . 255 . 50 CYS HA H 4.325 0.0 . 256 . 50 CYS HB3 H 3.036 0.0 . 257 . 50 CYS HB2 H 2.941 0.0 . 258 . 50 CYS H H 8.177 0.0 . stop_ save_