data_34238 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Casocidin-I antimicrobial peptide in 60% TFE ; _BMRB_accession_number 34238 _BMRB_flat_file_name bmr34238.str _Entry_type original _Submission_date 2018-02-19 _Accession_date 2018-02-19 _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 Mercurio F. A. . 2 Leone M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 286 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-24 original BMRB . stop_ _Original_release_date 2018-02-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of Casocidin-I antimicrobial peptide in 60% TFE ; _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 Mercurio F. A. . 2 Leone M. . . 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 Alpha-S2-casein _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 4880.708 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; KTKLTEEEKNRLNFLKKISQ RYQKFALPQYLKTVYQHQK ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 THR 3 LYS 4 LEU 5 THR 6 GLU 7 GLU 8 GLU 9 LYS 10 ASN 11 ARG 12 LEU 13 ASN 14 PHE 15 LEU 16 LYS 17 LYS 18 ILE 19 SER 20 GLN 21 ARG 22 TYR 23 GLN 24 LYS 25 PHE 26 ALA 27 LEU 28 PRO 29 GLN 30 TYR 31 LEU 32 LYS 33 THR 34 VAL 35 TYR 36 GLN 37 HIS 38 GLN 39 LYS 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 cow 9913 Eukaryota Metazoa Bos taurus 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 '950 uM Casocidin-I, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 950 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 600 _Details 'Cold probe' 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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 pH 2.9 . 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 TSP 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 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 LYS HA H 4.17 0.01 1 2 1 1 LYS HB2 H 1.98 0.01 1 3 1 1 LYS HB3 H 1.98 0.01 1 4 1 1 LYS HG2 H 1.55 0.01 1 5 1 1 LYS HG3 H 1.55 0.01 1 6 1 1 LYS HD2 H 1.79 0.01 1 7 1 1 LYS HD3 H 1.79 0.01 1 8 1 1 LYS HE2 H 3.05 0.01 1 9 1 1 LYS HE3 H 3.05 0.01 1 10 2 2 THR H H 8.57 0.01 1 11 2 2 THR HA H 4.56 0.01 1 12 2 2 THR HB H 4.34 0.01 1 13 2 2 THR HG2 H 1.29 0.01 1 14 3 3 LYS H H 8.47 0.01 1 15 3 3 LYS HA H 4.35 0.01 1 16 3 3 LYS HB2 H 1.92 0.01 2 17 3 3 LYS HB3 H 1.85 0.01 2 18 3 3 LYS HG2 H 1.52 0.01 1 19 3 3 LYS HG3 H 1.52 0.01 1 20 3 3 LYS HD2 H 1.76 0.01 1 21 3 3 LYS HD3 H 1.76 0.01 1 22 3 3 LYS HE2 H 3.04 0.01 1 23 3 3 LYS HE3 H 3.04 0.01 1 24 4 4 LEU H H 7.97 0.01 1 25 4 4 LEU HA H 4.45 0.01 1 26 4 4 LEU HB2 H 1.70 0.01 2 27 4 4 LEU HB3 H 1.67 0.01 2 28 4 4 LEU HG H 1.68 0.01 1 29 4 4 LEU HD1 H 0.95 0.01 2 30 4 4 LEU HD2 H 0.91 0.01 2 31 5 5 THR H H 7.93 0.01 1 32 5 5 THR HA H 4.31 0.01 1 33 5 5 THR HB H 4.55 0.01 1 34 5 5 THR HG2 H 1.37 0.01 1 35 6 6 GLU H H 8.45 0.01 1 36 6 6 GLU HA H 4.12 0.01 1 37 6 6 GLU HB2 H 2.20 0.01 1 38 6 6 GLU HB3 H 2.20 0.01 1 39 6 6 GLU HG2 H 2.53 0.01 1 40 6 6 GLU HG3 H 2.53 0.01 1 41 7 7 GLU H H 8.35 0.01 1 42 7 7 GLU HA H 4.18 0.01 1 43 7 7 GLU HB2 H 2.25 0.01 2 44 7 7 GLU HB3 H 2.13 0.01 2 45 7 7 GLU HG2 H 2.56 0.01 2 46 7 7 GLU HG3 H 2.52 0.01 2 47 8 8 GLU H H 8.06 0.01 1 48 8 8 GLU HA H 4.07 0.01 1 49 8 8 GLU HB2 H 2.41 0.01 2 50 8 8 GLU HB3 H 2.12 0.01 2 51 8 8 GLU HG2 H 2.55 0.01 1 52 8 8 GLU HG3 H 2.55 0.01 1 53 9 9 LYS H H 8.32 0.01 1 54 9 9 LYS HA H 3.98 0.01 1 55 9 9 LYS HB2 H 1.96 0.01 1 56 9 9 LYS HB3 H 1.96 0.01 1 57 9 9 LYS HG2 H 1.46 0.01 2 58 9 9 LYS HG3 H 1.44 0.01 2 59 9 9 LYS HD2 H 1.72 0.01 1 60 9 9 LYS HD3 H 1.72 0.01 1 61 9 9 LYS HE2 H 2.96 0.01 1 62 9 9 LYS HE3 H 2.96 0.01 1 63 10 10 ASN H H 8.25 0.01 1 64 10 10 ASN HA H 4.56 0.01 1 65 10 10 ASN HB2 H 3.01 0.01 2 66 10 10 ASN HB3 H 2.85 0.01 2 67 10 10 ASN HD21 H 7.43 0.01 2 68 10 10 ASN HD22 H 6.77 0.01 2 69 11 11 ARG H H 8.15 0.01 1 70 11 11 ARG HA H 4.19 0.01 1 71 11 11 ARG HB2 H 2.07 0.01 2 72 11 11 ARG HB3 H 2.03 0.01 2 73 11 11 ARG HG2 H 1.91 0.01 2 74 11 11 ARG HG3 H 1.73 0.01 2 75 11 11 ARG HD2 H 3.24 0.01 1 76 11 11 ARG HD3 H 3.24 0.01 1 77 11 11 ARG HE H 7.20 0.01 1 78 12 12 LEU H H 8.42 0.01 1 79 12 12 LEU HA H 4.21 0.01 1 80 12 12 LEU HB2 H 1.92 0.01 2 81 12 12 LEU HB3 H 1.90 0.01 2 82 12 12 LEU HG H 1.63 0.01 1 83 12 12 LEU HD1 H 0.95 0.01 2 84 12 12 LEU HD2 H 0.99 0.01 2 85 13 13 ASN H H 8.30 0.01 1 86 13 13 ASN HA H 4.50 0.01 1 87 13 13 ASN HB2 H 3.05 0.01 2 88 13 13 ASN HB3 H 2.85 0.01 2 89 13 13 ASN HD21 H 7.67 0.01 2 90 13 13 ASN HD22 H 6.77 0.01 2 91 14 14 PHE H H 8.15 0.01 1 92 14 14 PHE HA H 4.34 0.01 1 93 14 14 PHE HB2 H 3.42 0.01 2 94 14 14 PHE HB3 H 3.35 0.01 2 95 14 14 PHE HD1 H 7.26 0.01 3 96 14 14 PHE HD2 H 7.26 0.01 3 97 14 14 PHE HE1 H 7.30 0.01 3 98 14 14 PHE HE2 H 7.30 0.01 3 99 15 15 LEU H H 8.50 0.01 1 100 15 15 LEU HA H 4.03 0.01 1 101 15 15 LEU HB2 H 2.01 0.01 2 102 15 15 LEU HB3 H 1.95 0.01 2 103 15 15 LEU HG H 1.66 0.01 1 104 15 15 LEU HD1 H 0.98 0.01 2 105 15 15 LEU HD2 H 0.94 0.01 2 106 16 16 LYS H H 8.51 0.01 1 107 16 16 LYS HA H 3.98 0.01 1 108 16 16 LYS HB2 H 2.06 0.01 2 109 16 16 LYS HB3 H 1.98 0.01 2 110 16 16 LYS HG2 H 1.46 0.01 1 111 16 16 LYS HG3 H 1.46 0.01 1 112 16 16 LYS HD2 H 1.72 0.01 1 113 16 16 LYS HD3 H 1.72 0.01 1 114 16 16 LYS HE2 H 2.98 0.01 1 115 16 16 LYS HE3 H 2.98 0.01 1 116 17 17 LYS H H 7.88 0.01 1 117 17 17 LYS HA H 4.11 0.01 1 118 17 17 LYS HB2 H 2.07 0.01 2 119 17 17 LYS HB3 H 2.00 0.01 2 120 17 17 LYS HG2 H 1.48 0.01 1 121 17 17 LYS HG3 H 1.48 0.01 1 122 17 17 LYS HD2 H 1.73 0.01 1 123 17 17 LYS HD3 H 1.73 0.01 1 124 17 17 LYS HE2 H 3.01 0.01 1 125 17 17 LYS HE3 H 3.01 0.01 1 126 18 18 ILE H H 8.34 0.01 1 127 18 18 ILE HA H 3.87 0.01 1 128 18 18 ILE HB H 1.83 0.01 1 129 18 18 ILE HG12 H 1.31 0.01 2 130 18 18 ILE HG13 H 1.13 0.01 2 131 18 18 ILE HG2 H 0.82 0.01 1 132 18 18 ILE HD1 H 0.71 0.01 1 133 19 19 SER H H 8.21 0.01 1 134 19 19 SER HA H 4.28 0.01 1 135 19 19 SER HB2 H 4.12 0.01 2 136 19 19 SER HB3 H 4.05 0.01 2 137 20 20 GLN H H 7.88 0.01 1 138 20 20 GLN HA H 4.21 0.01 1 139 20 20 GLN HB2 H 2.27 0.01 2 140 20 20 GLN HB3 H 2.21 0.01 2 141 20 20 GLN HG2 H 2.63 0.01 2 142 20 20 GLN HG3 H 2.46 0.01 2 143 20 20 GLN HE21 H 7.34 0.01 2 144 20 20 GLN HE22 H 6.67 0.01 2 145 21 21 ARG H H 7.86 0.01 1 146 21 21 ARG HA H 4.13 0.01 1 147 21 21 ARG HB2 H 1.93 0.01 1 148 21 21 ARG HB3 H 1.93 0.01 1 149 21 21 ARG HG2 H 1.62 0.01 1 150 21 21 ARG HG3 H 1.62 0.01 1 151 21 21 ARG HD2 H 3.14 0.01 1 152 21 21 ARG HD3 H 3.14 0.01 1 153 21 21 ARG HE H 7.11 0.01 1 154 22 22 TYR H H 8.15 0.01 1 155 22 22 TYR HA H 4.45 0.01 1 156 22 22 TYR HB2 H 3.24 0.01 2 157 22 22 TYR HB3 H 3.09 0.01 2 158 22 22 TYR HD1 H 7.15 0.01 3 159 22 22 TYR HD2 H 7.15 0.01 3 160 22 22 TYR HE1 H 6.81 0.01 3 161 22 22 TYR HE2 H 6.81 0.01 3 162 23 23 GLN H H 8.13 0.01 1 163 23 23 GLN HA H 4.07 0.01 1 164 23 23 GLN HB2 H 2.21 0.01 2 165 23 23 GLN HB3 H 2.17 0.01 2 166 23 23 GLN HG2 H 2.56 0.01 2 167 23 23 GLN HG3 H 2.41 0.01 2 168 23 23 GLN HE21 H 7.11 0.01 2 169 23 23 GLN HE22 H 6.54 0.01 2 170 24 24 LYS H H 7.87 0.01 1 171 24 24 LYS HA H 4.13 0.01 1 172 24 24 LYS HB2 H 1.80 0.01 2 173 24 24 LYS HB3 H 1.75 0.01 2 174 24 24 LYS HG2 H 1.37 0.01 2 175 24 24 LYS HG3 H 1.35 0.01 2 176 24 24 LYS HD2 H 1.63 0.01 1 177 24 24 LYS HD3 H 1.63 0.01 1 178 24 24 LYS HE2 H 2.96 0.01 1 179 24 24 LYS HE3 H 2.96 0.01 1 180 25 25 PHE H H 7.77 0.01 1 181 25 25 PHE HA H 4.61 0.01 1 182 25 25 PHE HB2 H 3.23 0.01 2 183 25 25 PHE HB3 H 3.10 0.01 2 184 25 25 PHE HD1 H 7.30 0.01 3 185 25 25 PHE HD2 H 7.30 0.01 3 186 25 25 PHE HE1 H 7.26 0.01 3 187 25 25 PHE HE2 H 7.26 0.01 3 188 26 26 ALA H H 8.08 0.01 1 189 26 26 ALA HA H 4.29 0.01 1 190 26 26 ALA HB H 1.38 0.01 1 191 27 27 LEU H H 7.98 0.01 1 192 27 27 LEU HA H 4.44 0.01 1 193 27 27 LEU HB2 H 1.71 0.01 2 194 27 27 LEU HB3 H 1.70 0.01 2 195 27 27 LEU HG H 1.89 0.01 1 196 27 27 LEU HD1 H 1.07 0.01 2 197 27 27 LEU HD2 H 1.00 0.01 2 198 28 28 PRO HA H 4.29 0.01 1 199 28 28 PRO HB2 H 2.35 0.01 2 200 28 28 PRO HB3 H 1.87 0.01 2 201 28 28 PRO HG2 H 2.21 0.01 2 202 28 28 PRO HG3 H 1.99 0.01 2 203 28 28 PRO HD2 H 3.72 0.01 2 204 28 28 PRO HD3 H 3.63 0.01 2 205 29 29 GLN H H 7.52 0.01 1 206 29 29 GLN HA H 4.12 0.01 1 207 29 29 GLN HB2 H 2.20 0.01 1 208 29 29 GLN HB3 H 2.20 0.01 1 209 29 29 GLN HG2 H 2.43 0.01 2 210 29 29 GLN HG3 H 2.40 0.01 2 211 29 29 GLN HE21 H 7.16 0.01 2 212 29 29 GLN HE22 H 6.49 0.01 2 213 30 30 TYR H H 8.26 0.01 1 214 30 30 TYR HA H 4.29 0.01 1 215 30 30 TYR HB2 H 3.27 0.01 2 216 30 30 TYR HB3 H 3.21 0.01 2 217 30 30 TYR HD1 H 7.05 0.01 3 218 30 30 TYR HD2 H 7.05 0.01 3 219 30 30 TYR HE1 H 6.77 0.01 3 220 30 30 TYR HE2 H 6.77 0.01 3 221 31 31 LEU H H 8.57 0.01 1 222 31 31 LEU HA H 3.96 0.01 1 223 31 31 LEU HB2 H 1.89 0.01 2 224 31 31 LEU HB3 H 1.48 0.01 2 225 31 31 LEU HG H 1.99 0.01 1 226 31 31 LEU HD1 H 0.95 0.01 2 227 31 31 LEU HD2 H 0.92 0.01 2 228 32 32 LYS H H 7.99 0.01 1 229 32 32 LYS HA H 4.04 0.01 1 230 32 32 LYS HB2 H 1.98 0.01 2 231 32 32 LYS HB3 H 1.96 0.01 2 232 32 32 LYS HG2 H 1.47 0.01 1 233 32 32 LYS HG3 H 1.47 0.01 1 234 32 32 LYS HD2 H 1.72 0.01 1 235 32 32 LYS HD3 H 1.72 0.01 1 236 32 32 LYS HE2 H 2.98 0.01 1 237 32 32 LYS HE3 H 2.98 0.01 1 238 33 33 THR H H 7.76 0.01 1 239 33 33 THR HA H 4.13 0.01 1 240 33 33 THR HB H 4.41 0.01 1 241 33 33 THR HG2 H 1.29 0.01 1 242 34 34 VAL H H 8.13 0.01 1 243 34 34 VAL HA H 3.64 0.01 1 244 34 34 VAL HB H 2.01 0.01 1 245 34 34 VAL HG1 H 0.77 0.01 2 246 34 34 VAL HG2 H 0.71 0.01 2 247 35 35 TYR H H 8.35 0.01 1 248 35 35 TYR HA H 4.30 0.01 1 249 35 35 TYR HB2 H 3.15 0.01 2 250 35 35 TYR HB3 H 3.13 0.01 2 251 35 35 TYR HD1 H 7.12 0.01 3 252 35 35 TYR HD2 H 7.12 0.01 3 253 35 35 TYR HE1 H 6.81 0.01 3 254 35 35 TYR HE2 H 6.81 0.01 3 255 36 36 GLN H H 8.09 0.01 1 256 36 36 GLN HA H 4.12 0.01 1 257 36 36 GLN HB2 H 2.21 0.01 2 258 36 36 GLN HB3 H 2.12 0.01 2 259 36 36 GLN HG2 H 2.55 0.01 2 260 36 36 GLN HG3 H 2.39 0.01 2 261 36 36 GLN HE21 H 7.20 0.01 2 262 36 36 GLN HE22 H 6.64 0.01 2 263 37 37 HIS H H 7.90 0.01 1 264 37 37 HIS HA H 4.58 0.01 1 265 37 37 HIS HB2 H 3.45 0.01 2 266 37 37 HIS HB3 H 3.22 0.01 2 267 37 37 HIS HD2 H 7.42 0.01 1 268 37 37 HIS HE1 H 8.55 0.01 1 269 38 38 GLN H H 7.98 0.01 1 270 38 38 GLN HA H 4.36 0.01 1 271 38 38 GLN HB2 H 2.18 0.01 2 272 38 38 GLN HB3 H 2.07 0.01 2 273 38 38 GLN HG2 H 2.48 0.01 2 274 38 38 GLN HG3 H 2.43 0.01 2 275 38 38 GLN HE21 H 7.22 0.01 2 276 38 38 GLN HE22 H 6.46 0.01 2 277 39 39 LYS H H 7.63 0.01 1 278 39 39 LYS HA H 4.31 0.01 1 279 39 39 LYS HB2 H 1.89 0.01 1 280 39 39 LYS HB3 H 1.89 0.01 1 281 39 39 LYS HG2 H 1.40 0.01 1 282 39 39 LYS HG3 H 1.40 0.01 1 283 39 39 LYS HD2 H 1.70 0.01 1 284 39 39 LYS HD3 H 1.70 0.01 1 285 39 39 LYS HE2 H 3.02 0.01 1 286 39 39 LYS HE3 H 3.02 0.01 1 stop_ save_