data_36047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans ; _BMRB_accession_number 36047 _BMRB_flat_file_name bmr36047.str _Entry_type original _Submission_date 2017-01-23 _Accession_date 2017-02-16 _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 Wu F. . . 2 Luo L. . . 3 Qu D. . . 4 Zhang L. . . 5 Tian C. . . 6 Lai R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 266 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-22 original BMRB . stop_ _Original_release_date 2017-02-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans ; _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 Wu F. . . 2 Luo L. . . 3 Qu D. . . 4 Zhang L. . . 5 Tian C. . . 6 Lai R. . . stop_ _Journal_abbreviation . _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 SsTx _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 SsTx _Molecular_mass 6032.960 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; EVIKKDTPYKKRKFPYKSEC LKACATSFTGGDESRIQEGK PGFFKCTCYFTTG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 VAL 3 3 ILE 4 4 LYS 5 5 LYS 6 6 ASP 7 7 THR 8 8 PRO 9 9 TYR 10 10 LYS 11 11 LYS 12 12 ARG 13 13 LYS 14 14 PHE 15 15 PRO 16 16 TYR 17 17 LYS 18 18 SER 19 19 GLU 20 20 CYS 21 21 LEU 22 22 LYS 23 23 ALA 24 24 CYS 25 25 ALA 26 26 THR 27 27 SER 28 28 PHE 29 29 THR 30 30 GLY 31 31 GLY 32 32 ASP 33 33 GLU 34 34 SER 35 35 ARG 36 36 ILE 37 37 GLN 38 38 GLU 39 39 GLY 40 40 LYS 41 41 PRO 42 42 GLY 43 43 PHE 44 44 PHE 45 45 LYS 46 46 CYS 47 47 THR 48 48 CYS 49 49 TYR 50 50 PHE 51 51 THR 52 52 THR 53 53 GLY 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 'Scolopendra mutilans' 251420 Eukaryota Metazoa Scolopendra mutilans 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 '50mM sodium chloride, 50mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_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' 0.35 0.01 M pH 7.4 0.05 pH pressure 1 0.01 atm temperature 298 0.2 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 H 1 'methyl protons' ppm 0.000 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 GLU HA H 4.032 0.01 . 2 1 1 GLU HB2 H 2.016 0.01 . 3 1 1 GLU HB3 H 2.016 0.01 . 4 1 1 GLU HG2 H 2.220 0.01 . 5 1 1 GLU HG3 H 2.220 0.01 . 6 2 2 VAL H H 8.619 0.01 . 7 2 2 VAL HA H 4.336 0.01 . 8 2 2 VAL HB H 1.868 0.01 . 9 2 2 VAL HG1 H 0.853 0.01 . 10 2 2 VAL HG2 H 0.802 0.01 . 11 3 3 ILE H H 8.829 0.01 . 12 3 3 ILE HA H 3.928 0.01 . 13 3 3 ILE HB H 1.422 0.01 . 14 3 3 ILE HG12 H 0.839 0.01 . 15 3 3 ILE HG13 H 0.720 0.01 . 16 3 3 ILE HG2 H 0.528 0.01 . 17 3 3 ILE HD1 H 0.432 0.01 . 18 4 4 LYS H H 7.601 0.01 . 19 4 4 LYS HA H 5.145 0.01 . 20 4 4 LYS HB2 H 1.278 0.01 . 21 4 4 LYS HB3 H 1.278 0.01 . 22 4 4 LYS HG2 H 0.535 0.01 . 23 4 4 LYS HD2 H 1.398 0.01 . 24 4 4 LYS HD3 H 1.069 0.01 . 25 4 4 LYS HE2 H 2.751 0.01 . 26 4 4 LYS HE3 H 2.751 0.01 . 27 5 5 LYS H H 8.828 0.01 . 28 5 5 LYS HA H 4.397 0.01 . 29 5 5 LYS HB2 H 1.511 0.01 . 30 5 5 LYS HB3 H 1.511 0.01 . 31 5 5 LYS HG2 H 0.927 0.01 . 32 5 5 LYS HG3 H 0.927 0.01 . 33 5 5 LYS HD2 H 1.362 0.01 . 34 5 5 LYS HD3 H 1.219 0.01 . 35 5 5 LYS HE2 H 2.936 0.01 . 36 5 5 LYS HE3 H 2.952 0.01 . 37 6 6 ASP H H 8.559 0.01 . 38 6 6 ASP HA H 4.864 0.01 . 39 6 6 ASP HB2 H 2.620 0.01 . 40 6 6 ASP HB3 H 2.481 0.01 . 41 7 7 THR H H 9.078 0.01 . 42 7 7 THR HA H 5.252 0.01 . 43 7 7 THR HB H 4.174 0.01 . 44 7 7 THR HG2 H 1.058 0.01 . 45 8 8 PRO HA H 4.528 0.01 . 46 8 8 PRO HB2 H 1.973 0.01 . 47 8 8 PRO HB3 H 1.825 0.01 . 48 8 8 PRO HG2 H 1.615 0.01 . 49 8 8 PRO HG3 H 1.615 0.01 . 50 9 9 TYR H H 8.235 0.01 . 51 9 9 TYR HA H 4.323 0.01 . 52 9 9 TYR HB2 H 2.966 0.01 . 53 9 9 TYR HB3 H 2.389 0.01 . 54 9 9 TYR HD1 H 7.034 0.01 . 55 9 9 TYR HD2 H 7.034 0.01 . 56 9 9 TYR HE1 H 6.640 0.01 . 57 9 9 TYR HE2 H 6.640 0.01 . 58 10 10 LYS H H 8.016 0.01 . 59 10 10 LYS HA H 4.082 0.01 . 60 10 10 LYS HB2 H 1.685 0.01 . 61 10 10 LYS HB3 H 1.464 0.01 . 62 10 10 LYS HG2 H 1.235 0.01 . 63 10 10 LYS HG3 H 1.235 0.01 . 64 10 10 LYS HD2 H 1.305 0.01 . 65 10 10 LYS HD3 H 1.305 0.01 . 66 10 10 LYS HE2 H 2.794 0.01 . 67 10 10 LYS HE3 H 2.794 0.01 . 68 11 11 LYS H H 6.573 0.01 . 69 11 11 LYS HA H 3.907 0.01 . 70 11 11 LYS HB2 H 1.702 0.01 . 71 11 11 LYS HB3 H 1.702 0.01 . 72 11 11 LYS HG2 H 1.202 0.01 . 73 11 11 LYS HG3 H 1.202 0.01 . 74 11 11 LYS HD2 H 1.328 0.01 . 75 11 11 LYS HD3 H 1.328 0.01 . 76 11 11 LYS HE2 H 2.865 0.01 . 77 11 11 LYS HE3 H 2.865 0.01 . 78 12 12 ARG H H 7.119 0.01 . 79 12 12 ARG HA H 4.213 0.01 . 80 12 12 ARG HB2 H 1.712 0.01 . 81 12 12 ARG HB3 H 1.653 0.01 . 82 12 12 ARG HG2 H 1.318 0.01 . 83 12 12 ARG HG3 H 1.318 0.01 . 84 12 12 ARG HD2 H 3.060 0.01 . 85 12 12 ARG HD3 H 2.986 0.01 . 86 15 15 PRO HA H 4.164 0.01 . 87 15 15 PRO HD2 H 3.596 0.01 . 88 15 15 PRO HD3 H 3.596 0.01 . 89 16 16 TYR H H 7.835 0.01 . 90 16 16 TYR HA H 3.935 0.01 . 91 16 16 TYR HB2 H 3.089 0.01 . 92 16 16 TYR HB3 H 2.410 0.01 . 93 16 16 TYR HD1 H 7.056 0.01 . 94 16 16 TYR HD2 H 7.056 0.01 . 95 17 17 LYS H H 7.686 0.01 . 96 17 17 LYS HA H 4.935 0.01 . 97 17 17 LYS HB2 H 1.947 0.01 . 98 17 17 LYS HB3 H 1.792 0.01 . 99 18 18 SER H H 8.054 0.01 . 100 18 18 SER HA H 4.796 0.01 . 101 18 18 SER HB2 H 4.654 0.01 . 102 18 18 SER HB3 H 4.654 0.01 . 103 19 19 GLU H H 6.720 0.01 . 104 19 19 GLU HA H 4.044 0.01 . 105 19 19 GLU HB2 H 2.337 0.01 . 106 19 19 GLU HB3 H 2.293 0.01 . 107 19 19 GLU HG2 H 1.620 0.01 . 108 19 19 GLU HG3 H 1.620 0.01 . 109 20 20 CYS H H 7.928 0.01 . 110 20 20 CYS HA H 4.801 0.01 . 111 20 20 CYS HB2 H 2.730 0.01 . 112 20 20 CYS HB3 H 2.477 0.01 . 113 21 21 LEU H H 8.465 0.01 . 114 21 21 LEU HA H 3.858 0.01 . 115 21 21 LEU HB2 H 1.775 0.01 . 116 21 21 LEU HB3 H 1.730 0.01 . 117 21 21 LEU HG H 1.634 0.01 . 118 21 21 LEU HD1 H 0.941 0.01 . 119 21 21 LEU HD2 H 0.878 0.01 . 120 22 22 LYS H H 6.940 0.01 . 121 22 22 LYS HA H 4.033 0.01 . 122 22 22 LYS HB2 H 1.925 0.01 . 123 22 22 LYS HB3 H 1.925 0.01 . 124 22 22 LYS HG2 H 1.525 0.01 . 125 22 22 LYS HG3 H 1.525 0.01 . 126 22 22 LYS HD2 H 1.711 0.01 . 127 22 22 LYS HD3 H 1.711 0.01 . 128 22 22 LYS HE2 H 2.989 0.01 . 129 22 22 LYS HE3 H 2.989 0.01 . 130 23 23 ALA H H 8.588 0.01 . 131 23 23 ALA HA H 4.166 0.01 . 132 23 23 ALA HB H 1.621 0.01 . 133 24 24 CYS H H 9.035 0.01 . 134 24 24 CYS HA H 4.379 0.01 . 135 24 24 CYS HB2 H 3.278 0.01 . 136 24 24 CYS HB3 H 2.837 0.01 . 137 25 25 ALA H H 7.930 0.01 . 138 25 25 ALA HA H 4.575 0.01 . 139 25 25 ALA HB H 1.132 0.01 . 140 26 26 THR H H 8.728 0.01 . 141 26 26 THR HA H 4.165 0.01 . 142 26 26 THR HB H 3.597 0.01 . 143 26 26 THR HG2 H 1.170 0.01 . 144 27 27 SER H H 8.049 0.01 . 145 27 27 SER HA H 4.294 0.01 . 146 27 27 SER HB2 H 3.044 0.01 . 147 27 27 SER HB3 H 3.044 0.01 . 148 28 28 PHE H H 7.418 0.01 . 149 28 28 PHE HA H 4.709 0.01 . 150 28 28 PHE HB2 H 3.171 0.01 . 151 28 28 PHE HB3 H 2.661 0.01 . 152 29 29 THR H H 9.079 0.01 . 153 29 29 THR HA H 5.253 0.01 . 154 30 30 GLY H H 7.270 0.01 . 155 30 30 GLY HA2 H 4.175 0.01 . 156 30 30 GLY HA3 H 4.175 0.01 . 157 31 31 GLY H H 7.187 0.01 . 158 31 31 GLY HA2 H 4.384 0.01 . 159 31 31 GLY HA3 H 4.384 0.01 . 160 32 32 ASP H H 8.557 0.01 . 161 33 33 GLU H H 9.077 0.01 . 162 33 33 GLU HA H 3.789 0.01 . 163 34 34 SER H H 8.534 0.01 . 164 34 34 SER HA H 4.274 0.01 . 165 34 34 SER HB2 H 3.995 0.01 . 166 34 34 SER HB3 H 3.995 0.01 . 167 35 35 ARG H H 6.653 0.01 . 168 35 35 ARG HA H 4.361 0.01 . 169 35 35 ARG HB2 H 2.693 0.01 . 170 35 35 ARG HB3 H 1.769 0.01 . 171 35 35 ARG HG2 H 1.566 0.01 . 172 35 35 ARG HG3 H 1.486 0.01 . 173 35 35 ARG HD2 H 3.276 0.01 . 174 35 35 ARG HD3 H 3.181 0.01 . 175 35 35 ARG HE H 6.810 0.01 . 176 36 36 ILE H H 7.411 0.01 . 177 36 36 ILE HA H 4.426 0.01 . 178 36 36 ILE HB H 2.469 0.01 . 179 36 36 ILE HG12 H 1.361 0.01 . 180 36 36 ILE HG13 H 1.361 0.01 . 181 36 36 ILE HG2 H 0.835 0.01 . 182 36 36 ILE HD1 H 0.626 0.01 . 183 37 37 GLN H H 9.085 0.01 . 184 37 37 GLN HA H 4.209 0.01 . 185 37 37 GLN HB2 H 1.993 0.01 . 186 37 37 GLN HB3 H 1.886 0.01 . 187 37 37 GLN HG2 H 2.285 0.01 . 188 37 37 GLN HG3 H 2.215 0.01 . 189 38 38 GLU H H 7.815 0.01 . 190 38 38 GLU HA H 4.466 0.01 . 191 38 38 GLU HB2 H 2.005 0.01 . 192 38 38 GLU HB3 H 1.684 0.01 . 193 38 38 GLU HG2 H 2.140 0.01 . 194 38 38 GLU HG3 H 2.140 0.01 . 195 39 39 GLY H H 8.689 0.01 . 196 39 39 GLY HA2 H 5.149 0.01 . 197 39 39 GLY HA3 H 2.949 0.01 . 198 40 40 LYS H H 9.522 0.01 . 199 40 40 LYS HA H 4.923 0.01 . 200 40 40 LYS HB2 H 2.019 0.01 . 201 40 40 LYS HB3 H 1.870 0.01 . 202 40 40 LYS HG2 H 1.491 0.01 . 203 40 40 LYS HG3 H 1.455 0.01 . 204 40 40 LYS HD2 H 1.761 0.01 . 205 40 40 LYS HD3 H 1.761 0.01 . 206 41 41 PRO HA H 4.678 0.01 . 207 41 41 PRO HB2 H 2.055 0.01 . 208 41 41 PRO HB3 H 2.055 0.01 . 209 41 41 PRO HG2 H 1.471 0.01 . 210 41 41 PRO HG3 H 1.237 0.01 . 211 41 41 PRO HD2 H 3.742 0.01 . 212 41 41 PRO HD3 H 3.742 0.01 . 213 42 42 GLY H H 8.475 0.01 . 214 42 42 GLY HA2 H 3.559 0.01 . 215 42 42 GLY HA3 H 4.444 0.01 . 216 43 43 PHE H H 8.354 0.01 . 217 43 43 PHE HA H 4.599 0.01 . 218 43 43 PHE HB2 H 3.063 0.01 . 219 43 43 PHE HB3 H 3.015 0.01 . 220 44 44 PHE H H 9.806 0.01 . 221 44 44 PHE HA H 4.513 0.01 . 222 44 44 PHE HB2 H 3.230 0.01 . 223 44 44 PHE HB3 H 2.509 0.01 . 224 45 45 LYS H H 7.613 0.01 . 225 45 45 LYS HA H 5.045 0.01 . 226 45 45 LYS HB2 H 1.978 0.01 . 227 45 45 LYS HB3 H 1.978 0.01 . 228 45 45 LYS HG2 H 1.616 0.01 . 229 45 45 LYS HG3 H 1.616 0.01 . 230 45 45 LYS HD2 H 0.908 0.01 . 231 45 45 LYS HD3 H 0.908 0.01 . 232 46 46 CYS H H 8.797 0.01 . 233 46 46 CYS HA H 5.093 0.01 . 234 46 46 CYS HB2 H 2.495 0.01 . 235 46 46 CYS HB3 H 2.433 0.01 . 236 47 47 THR H H 9.288 0.01 . 237 47 47 THR HA H 4.866 0.01 . 238 47 47 THR HB H 3.935 0.01 . 239 47 47 THR HG2 H 1.019 0.01 . 240 48 48 CYS H H 9.148 0.01 . 241 48 48 CYS HA H 5.288 0.01 . 242 48 48 CYS HB2 H 3.370 0.01 . 243 48 48 CYS HB3 H 2.866 0.01 . 244 49 49 TYR H H 9.085 0.01 . 245 49 49 TYR HA H 5.594 0.01 . 246 49 49 TYR HB2 H 3.072 0.01 . 247 49 49 TYR HB3 H 2.641 0.01 . 248 49 49 TYR HD1 H 6.655 0.01 . 249 49 49 TYR HD2 H 6.655 0.01 . 250 49 49 TYR HE1 H 6.572 0.01 . 251 49 49 TYR HE2 H 6.572 0.01 . 252 50 50 PHE H H 9.199 0.01 . 253 50 50 PHE HA H 5.759 0.01 . 254 50 50 PHE HB2 H 3.060 0.01 . 255 50 50 PHE HB3 H 2.880 0.01 . 256 51 51 THR H H 8.653 0.01 . 257 51 51 THR HA H 5.161 0.01 . 258 51 51 THR HB H 4.350 0.01 . 259 51 51 THR HG2 H 1.223 0.01 . 260 52 52 THR H H 8.356 0.01 . 261 52 52 THR HA H 4.450 0.01 . 262 52 52 THR HB H 4.390 0.01 . 263 52 52 THR HG2 H 1.223 0.01 . 264 53 53 GLY H H 8.012 0.01 . 265 53 53 GLY HA2 H 3.805 0.01 . 266 53 53 GLY HA3 H 3.741 0.01 . stop_ save_