data_34237 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Casocidin-II antimicrobial peptide in 60% TFE ; _BMRB_accession_number 34237 _BMRB_flat_file_name bmr34237.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" 225 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-II 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 3864.535 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; TKLTEEEKNRLNFLKKISQR YQKFALPQYLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 THR 2 3 LYS 3 4 LEU 4 5 THR 5 6 GLU 6 7 GLU 7 8 GLU 8 9 LYS 9 10 ASN 10 11 ARG 11 12 LEU 12 13 ASN 13 14 PHE 14 15 LEU 15 16 LYS 16 17 LYS 17 18 ILE 18 19 SER 19 20 GLN 20 21 ARG 21 22 TYR 22 23 GLN 23 24 LYS 24 25 PHE 25 26 ALA 26 27 LEU 27 28 PRO 28 29 GLN 29 30 TYR 30 31 LEU 31 32 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 '1.2 mM Casocidin II, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '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 UNITY _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 2.8 . 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 2 1 THR HA H 4.14 0.01 1 2 2 1 THR HB H 4.57 0.01 1 3 2 1 THR HG2 H 1.46 0.01 1 4 3 2 LYS H H 8.94 0.01 1 5 3 2 LYS HA H 4.30 0.01 1 6 3 2 LYS HB2 H 1.93 0.01 2 7 3 2 LYS HB3 H 1.89 0.01 2 8 3 2 LYS HG2 H 1.56 0.01 2 9 3 2 LYS HG3 H 1.53 0.01 2 10 3 2 LYS HD2 H 1.76 0.01 1 11 3 2 LYS HD3 H 1.76 0.01 1 12 3 2 LYS HE2 H 3.04 0.01 1 13 3 2 LYS HE3 H 3.04 0.01 1 14 4 3 LEU H H 7.87 0.01 1 15 4 3 LEU HA H 4.40 0.01 1 16 4 3 LEU HB2 H 1.70 0.01 2 17 4 3 LEU HB3 H 1.67 0.01 2 18 4 3 LEU HD1 H 0.99 0.01 2 19 4 3 LEU HD2 H 0.94 0.01 2 20 5 4 THR H H 7.76 0.01 1 21 5 4 THR HA H 4.24 0.01 1 22 5 4 THR HB H 4.49 0.01 1 23 5 4 THR HG2 H 1.34 0.01 1 24 6 5 GLU H H 8.28 0.01 1 25 6 5 GLU HA H 4.13 0.01 1 26 6 5 GLU HB2 H 2.23 0.01 1 27 6 5 GLU HB3 H 2.23 0.01 1 28 6 5 GLU HG2 H 2.56 0.01 1 29 6 5 GLU HG3 H 2.56 0.01 1 30 7 6 GLU H H 8.32 0.01 1 31 7 6 GLU HA H 4.18 0.01 1 32 7 6 GLU HB2 H 2.31 0.01 2 33 7 6 GLU HB3 H 2.19 0.01 2 34 7 6 GLU HG2 H 2.61 0.01 2 35 7 6 GLU HG3 H 2.55 0.01 2 36 8 7 GLU H H 8.22 0.01 1 37 8 7 GLU HA H 4.10 0.01 1 38 8 7 GLU HB2 H 2.49 0.01 2 39 8 7 GLU HB3 H 2.36 0.01 2 40 8 7 GLU HG2 H 2.62 0.01 1 41 8 7 GLU HG3 H 2.62 0.01 1 42 9 8 LYS H H 8.35 0.01 1 43 9 8 LYS HA H 4.00 0.01 1 44 9 8 LYS HB2 H 1.99 0.01 1 45 9 8 LYS HB3 H 1.99 0.01 1 46 9 8 LYS HG2 H 1.46 0.01 2 47 9 8 LYS HG3 H 1.48 0.01 2 48 9 8 LYS HD2 H 1.75 0.01 1 49 9 8 LYS HD3 H 1.75 0.01 1 50 9 8 LYS HE2 H 2.99 0.01 1 51 9 8 LYS HE3 H 2.99 0.01 1 52 10 9 ASN H H 8.23 0.01 1 53 10 9 ASN HA H 4.57 0.01 1 54 10 9 ASN HB2 H 3.02 0.01 2 55 10 9 ASN HB3 H 2.88 0.01 2 56 10 9 ASN HD21 H 7.43 0.01 2 57 10 9 ASN HD22 H 6.74 0.01 2 58 11 10 ARG H H 8.18 0.01 1 59 11 10 ARG HA H 4.21 0.01 1 60 11 10 ARG HB2 H 2.09 0.01 2 61 11 10 ARG HB3 H 2.07 0.01 2 62 11 10 ARG HG2 H 1.92 0.01 2 63 11 10 ARG HG3 H 1.74 0.01 2 64 11 10 ARG HD2 H 3.27 0.01 1 65 11 10 ARG HD3 H 3.27 0.01 1 66 11 10 ARG HE H 7.15 0.01 1 67 12 11 LEU H H 8.43 0.01 1 68 12 11 LEU HA H 4.22 0.01 1 69 12 11 LEU HB2 H 1.95 0.01 2 70 12 11 LEU HB3 H 1.93 0.01 2 71 12 11 LEU HG H 1.66 0.01 1 72 12 11 LEU HD1 H 1.00 0.01 2 73 12 11 LEU HD2 H 0.93 0.01 2 74 13 12 ASN H H 8.31 0.01 1 75 13 12 ASN HA H 4.52 0.01 1 76 13 12 ASN HB2 H 3.05 0.01 2 77 13 12 ASN HB3 H 2.87 0.01 2 78 13 12 ASN HD21 H 7.67 0.01 2 79 13 12 ASN HD22 H 6.77 0.01 2 80 14 13 PHE H H 8.15 0.01 1 81 14 13 PHE HA H 4.34 0.01 1 82 14 13 PHE HB2 H 3.42 0.01 2 83 14 13 PHE HB3 H 3.35 0.01 2 84 14 13 PHE HD1 H 7.26 0.01 3 85 14 13 PHE HD2 H 7.26 0.01 3 86 14 13 PHE HE1 H 7.31 0.01 3 87 14 13 PHE HE2 H 7.31 0.01 3 88 14 13 PHE HZ H 7.28 0.01 1 89 15 14 LEU H H 8.51 0.01 1 90 15 14 LEU HA H 4.03 0.01 1 91 15 14 LEU HB2 H 2.03 0.01 2 92 15 14 LEU HB3 H 1.98 0.01 2 93 15 14 LEU HG H 1.66 0.01 1 94 15 14 LEU HD1 H 1.00 0.01 2 95 15 14 LEU HD2 H 0.95 0.01 2 96 16 15 LYS H H 8.51 0.01 1 97 16 15 LYS HA H 3.97 0.01 1 98 16 15 LYS HB2 H 2.07 0.01 2 99 16 15 LYS HB3 H 2.00 0.01 2 100 16 15 LYS HG2 H 1.48 0.01 1 101 16 15 LYS HG3 H 1.48 0.01 1 102 16 15 LYS HD2 H 1.72 0.01 1 103 16 15 LYS HD3 H 1.72 0.01 1 104 16 15 LYS HE2 H 3.00 0.01 1 105 16 15 LYS HE3 H 3.00 0.01 1 106 17 16 LYS H H 7.87 0.01 1 107 17 16 LYS HA H 4.18 0.01 1 108 17 16 LYS HB2 H 2.05 0.01 2 109 17 16 LYS HB3 H 1.94 0.01 2 110 17 16 LYS HG2 H 1.48 0.01 1 111 17 16 LYS HG3 H 1.48 0.01 1 112 17 16 LYS HD2 H 1.69 0.01 1 113 17 16 LYS HD3 H 1.69 0.01 1 114 17 16 LYS HE2 H 3.01 0.01 1 115 17 16 LYS HE3 H 3.01 0.01 1 116 18 17 ILE H H 8.31 0.01 1 117 18 17 ILE HA H 3.90 0.01 1 118 18 17 ILE HB H 1.85 0.01 1 119 18 17 ILE HG12 H 1.31 0.01 2 120 18 17 ILE HG13 H 1.14 0.01 2 121 18 17 ILE HG2 H 0.80 0.01 1 122 18 17 ILE HD1 H 0.72 0.01 1 123 19 18 SER H H 8.16 0.01 1 124 19 18 SER HA H 4.29 0.01 1 125 19 18 SER HB2 H 4.10 0.01 2 126 19 18 SER HB3 H 4.03 0.01 2 127 20 19 GLN H H 7.79 0.01 1 128 20 19 GLN HA H 4.21 0.01 1 129 20 19 GLN HB2 H 2.24 0.01 2 130 20 19 GLN HB3 H 2.19 0.01 2 131 20 19 GLN HG2 H 2.63 0.01 2 132 20 19 GLN HG3 H 2.46 0.01 2 133 20 19 GLN HE21 H 7.36 0.01 2 134 20 19 GLN HE22 H 6.66 0.01 2 135 21 20 ARG H H 7.81 0.01 1 136 21 20 ARG HA H 4.16 0.01 1 137 21 20 ARG HB2 H 1.86 0.01 1 138 21 20 ARG HB3 H 1.86 0.01 1 139 21 20 ARG HG2 H 1.53 0.01 1 140 21 20 ARG HG3 H 1.53 0.01 1 141 21 20 ARG HD2 H 3.12 0.01 1 142 21 20 ARG HD3 H 3.12 0.01 1 143 21 20 ARG HE H 7.08 0.01 1 144 22 21 TYR H H 7.97 0.01 1 145 22 21 TYR HA H 4.52 0.01 1 146 22 21 TYR HB2 H 3.23 0.01 2 147 22 21 TYR HB3 H 3.02 0.01 2 148 22 21 TYR HD1 H 7.17 0.01 3 149 22 21 TYR HD2 H 7.17 0.01 3 150 22 21 TYR HE1 H 6.81 0.01 3 151 22 21 TYR HE2 H 6.81 0.01 3 152 23 22 GLN H H 7.97 0.01 1 153 23 22 GLN HA H 4.18 0.01 1 154 23 22 GLN HB2 H 2.15 0.01 1 155 23 22 GLN HB3 H 2.15 0.01 1 156 23 22 GLN HG2 H 2.47 0.01 2 157 23 22 GLN HG3 H 2.41 0.01 2 158 23 22 GLN HE21 H 7.23 0.01 2 159 23 22 GLN HE22 H 6.57 0.01 2 160 24 23 LYS H H 7.88 0.01 1 161 24 23 LYS HA H 4.19 0.01 1 162 24 23 LYS HB2 H 1.75 0.01 2 163 24 23 LYS HB3 H 1.69 0.01 2 164 24 23 LYS HG2 H 1.36 0.01 2 165 24 23 LYS HG3 H 1.31 0.01 2 166 24 23 LYS HD2 H 1.65 0.01 1 167 24 23 LYS HD3 H 1.65 0.01 1 168 24 23 LYS HE2 H 2.97 0.01 1 169 24 23 LYS HE3 H 2.97 0.01 1 170 25 24 PHE H H 7.77 0.01 1 171 25 24 PHE HA H 4.61 0.01 1 172 25 24 PHE HB2 H 3.23 0.01 2 173 25 24 PHE HB3 H 3.06 0.01 2 174 25 24 PHE HD1 H 7.29 0.01 3 175 25 24 PHE HD2 H 7.29 0.01 3 176 25 24 PHE HE1 H 7.32 0.01 3 177 25 24 PHE HE2 H 7.32 0.01 3 178 26 25 ALA H H 7.85 0.01 1 179 26 25 ALA HA H 4.36 0.01 1 180 26 25 ALA HB H 1.36 0.01 1 181 27 26 LEU H H 7.59 0.01 1 182 27 26 LEU HA H 4.57 0.01 1 183 27 26 LEU HB2 H 1.67 0.01 2 184 27 26 LEU HB3 H 1.64 0.01 2 185 27 26 LEU HG H 1.74 0.01 1 186 27 26 LEU HD1 H 1.01 0.01 2 187 27 26 LEU HD2 H 0.97 0.01 2 188 28 27 PRO HA H 4.33 0.01 1 189 28 27 PRO HB2 H 2.27 0.01 2 190 28 27 PRO HB3 H 1.76 0.01 2 191 28 27 PRO HG2 H 2.05 0.01 1 192 28 27 PRO HG3 H 2.05 0.01 1 193 28 27 PRO HD2 H 3.80 0.01 2 194 28 27 PRO HD3 H 3.61 0.01 2 195 29 28 GLN H H 8.21 0.01 1 196 29 28 GLN HA H 4.14 0.01 1 197 29 28 GLN HB2 H 2.02 0.01 1 198 29 28 GLN HB3 H 2.02 0.01 1 199 29 28 GLN HG2 H 2.27 0.01 1 200 29 28 GLN HG3 H 2.27 0.01 1 201 29 28 GLN HE21 H 7.27 0.01 2 202 29 28 GLN HE22 H 6.48 0.01 2 203 30 29 TYR H H 7.66 0.01 1 204 30 29 TYR HA H 4.58 0.01 1 205 30 29 TYR HB2 H 3.16 0.01 2 206 30 29 TYR HB3 H 3.06 0.01 2 207 30 29 TYR HD1 H 7.14 0.01 3 208 30 29 TYR HD2 H 7.14 0.01 3 209 30 29 TYR HE1 H 6.84 0.01 3 210 30 29 TYR HE2 H 6.84 0.01 3 211 31 30 LEU H H 7.62 0.01 1 212 31 30 LEU HA H 4.39 0.01 1 213 31 30 LEU HB2 H 1.67 0.01 2 214 31 30 LEU HB3 H 1.65 0.01 2 215 31 30 LEU HG H 1.63 0.01 1 216 31 30 LEU HD1 H 0.93 0.01 2 217 31 30 LEU HD2 H 0.96 0.01 2 218 32 31 LYS H H 7.67 0.01 1 219 32 31 LYS HA H 4.37 0.01 1 220 32 31 LYS HB2 H 1.97 0.01 2 221 32 31 LYS HB3 H 1.84 0.01 2 222 32 31 LYS HG2 H 1.48 0.01 1 223 32 31 LYS HG3 H 1.48 0.01 1 224 32 31 LYS HE2 H 2.97 0.01 1 225 32 31 LYS HE3 H 2.97 0.01 1 stop_ save_