data_26057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Mutant of BMAP-28(1-18) ; _BMRB_accession_number 26057 _BMRB_flat_file_name bmr26057.str _Entry_type original _Submission_date 2016-05-12 _Accession_date 2016-05-12 _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 Agadi Nutan . . 2 Kumar Ashutosh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 "13C chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26055 'Solution Structure of BMAP-28(1-18)' stop_ _Original_release_date 2016-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, Function And Membrane Interaction Studies of Two Synthetic Peptides Using Solution And Solid State NMR ; _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 Agadi Nutan . . 2 Kumar Ashutosh . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'Mutant of BMAP-28(1-18)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1999.514 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; IGLRGLGRKIALIHKKYG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ILE 2 2 GLY 3 3 LEU 4 4 ARG 5 5 GLY 6 6 LEU 7 7 GLY 8 8 ARG 9 9 LYS 10 10 ILE 11 11 ALA 12 12 LEU 13 13 ILE 14 14 HIS 15 15 LYS 16 16 LYS 17 17 TYR 18 18 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 . . . . . . 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 'chemical synthesis' . . . . . 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 'sodium phosphate' 20 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' SDS 50 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ccpnmr _Saveframe_category software _Name ccpnmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ASCEND _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _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 . M pH 6.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 ILE HA H 4.072 0.003 . 2 1 1 ILE HB H 2.025 0.007 . 3 1 1 ILE HG12 H 1.281 0.004 . 4 1 1 ILE HG13 H 1.281 0.004 . 5 1 1 ILE HG2 H 1.030 0.002 . 6 1 1 ILE HD1 H 0.807 0.000 . 7 1 1 ILE CB C 37.164 0.000 . 8 1 1 ILE CG1 C 25.082 0.000 . 9 1 1 ILE CG2 C 14.902 0.000 . 10 1 1 ILE CD1 C 13.560 0.000 . 11 2 2 GLY H H 8.193 0.002 . 12 2 2 GLY HA2 H 4.287 0.003 . 13 2 2 GLY HA3 H 4.032 0.002 . 14 2 2 GLY CA C 43.423 0.000 . 15 3 3 LEU H H 8.165 0.002 . 16 3 3 LEU HA H 4.297 0.004 . 17 3 3 LEU HB2 H 1.778 0.007 . 18 3 3 LEU HB3 H 1.661 0.003 . 19 3 3 LEU HD1 H 0.914 0.003 . 20 3 3 LEU HD2 H 0.990 0.004 . 21 3 3 LEU CA C 54.549 0.000 . 22 3 3 LEU CB C 40.522 0.017 . 23 3 3 LEU CD1 C 21.847 0.000 . 24 3 3 LEU CD2 C 22.711 0.000 . 25 4 4 ARG H H 8.213 0.003 . 26 4 4 ARG HA H 4.106 0.003 . 27 4 4 ARG HB2 H 1.904 0.008 . 28 4 4 ARG HB3 H 1.938 0.010 . 29 4 4 ARG HG2 H 1.777 0.008 . 30 4 4 ARG HG3 H 1.669 0.009 . 31 4 4 ARG HD2 H 3.249 0.005 . 32 4 4 ARG HD3 H 3.249 0.005 . 33 4 4 ARG HE H 7.146 0.002 . 34 4 4 ARG CA C 56.241 0.000 . 35 4 4 ARG CB C 30.345 0.025 . 36 4 4 ARG CD C 41.240 0.000 . 37 5 5 GLY H H 8.290 0.002 . 38 5 5 GLY HA2 H 4.121 0.003 . 39 5 5 GLY HA3 H 3.909 0.005 . 40 5 5 GLY CA C 44.241 0.020 . 41 6 6 LEU H H 8.087 0.004 . 42 6 6 LEU HA H 4.150 0.004 . 43 6 6 LEU HB2 H 1.724 0.005 . 44 6 6 LEU HB3 H 1.876 0.008 . 45 6 6 LEU HD1 H 0.937 0.005 . 46 6 6 LEU HD2 H 1.004 0.002 . 47 6 6 LEU CA C 55.648 0.000 . 48 6 6 LEU CB C 40.067 0.055 . 49 6 6 LEU CD1 C 22.598 0.000 . 50 6 6 LEU CD2 C 22.570 0.000 . 51 7 7 GLY H H 8.512 0.002 . 52 7 7 GLY HA2 H 3.866 0.005 . 53 7 7 GLY HA3 H 3.702 0.005 . 54 7 7 GLY CA C 45.379 0.005 . 55 8 8 ARG H H 7.806 0.002 . 56 8 8 ARG HA H 4.151 0.010 . 57 8 8 ARG HB2 H 1.930 0.003 . 58 8 8 ARG HB3 H 1.930 0.003 . 59 8 8 ARG HG2 H 1.699 0.003 . 60 8 8 ARG HG3 H 1.823 0.009 . 61 8 8 ARG HD2 H 3.255 0.003 . 62 8 8 ARG HD3 H 3.255 0.003 . 63 8 8 ARG HE H 7.194 0.002 . 64 8 8 ARG CA C 56.560 0.000 . 65 8 8 ARG CB C 27.926 0.000 . 66 8 8 ARG CG C 26.776 0.037 . 67 8 8 ARG CD C 41.450 0.000 . 68 9 9 LYS H H 7.826 0.000 . 69 9 9 LYS HA H 3.791 0.003 . 70 10 10 ILE H H 8.099 0.003 . 71 10 10 ILE HA H 3.771 0.002 . 72 10 10 ILE HB H 2.054 0.006 . 73 10 10 ILE HG12 H 1.180 0.010 . 74 10 10 ILE HG13 H 1.180 0.010 . 75 10 10 ILE HG2 H 0.958 0.004 . 76 10 10 ILE HD1 H 0.882 0.004 . 77 10 10 ILE CA C 62.700 0.000 . 78 10 10 ILE CB C 35.645 0.000 . 79 10 10 ILE CG1 C 27.572 0.000 . 80 10 10 ILE CG2 C 15.801 0.000 . 81 10 10 ILE CD1 C 11.352 0.000 . 82 11 11 ALA H H 8.193 0.003 . 83 11 11 ALA HA H 4.143 0.004 . 84 11 11 ALA HB H 1.561 0.005 . 85 11 11 ALA CA C 53.065 0.000 . 86 11 11 ALA CB C 16.410 0.000 . 87 12 12 LEU H H 7.868 0.004 . 88 12 12 LEU HA H 4.158 0.003 . 89 12 12 LEU HB2 H 1.703 0.002 . 90 12 12 LEU HB3 H 1.974 0.002 . 91 12 12 LEU HD1 H 0.970 0.007 . 92 12 12 LEU HD2 H 0.970 0.007 . 93 12 12 LEU CB C 40.053 0.000 . 94 12 12 LEU CD1 C 23.303 0.000 . 95 12 12 LEU CD2 C 23.303 0.000 . 96 13 13 ILE H H 7.939 0.008 . 97 13 13 ILE HA H 3.893 0.004 . 98 13 13 ILE HB H 2.096 0.005 . 99 13 13 ILE HG12 H 1.324 0.005 . 100 13 13 ILE HG13 H 1.324 0.005 . 101 13 13 ILE HG2 H 1.023 0.005 . 102 13 13 ILE HD1 H 0.949 0.006 . 103 13 13 ILE CA C 62.210 0.000 . 104 13 13 ILE CB C 36.118 0.000 . 105 13 13 ILE CG1 C 25.391 0.000 . 106 13 13 ILE CG2 C 16.002 0.000 . 107 13 13 ILE CD1 C 11.708 0.000 . 108 14 14 HIS H H 8.306 0.008 . 109 14 14 HIS HA H 4.529 0.006 . 110 14 14 HIS HB2 H 3.183 0.005 . 111 14 14 HIS HB3 H 3.465 0.005 . 112 14 14 HIS HD2 H 7.353 0.003 . 113 14 14 HIS HE2 H 8.707 0.005 . 114 14 14 HIS CA C 55.534 0.000 . 115 14 14 HIS CB C 26.655 0.094 . 116 14 14 HIS CD2 C 118.218 0.000 . 117 15 15 LYS H H 8.046 0.005 . 118 15 15 LYS HA H 4.067 0.006 . 119 15 15 LYS HB2 H 1.900 0.005 . 120 15 15 LYS HB3 H 1.900 0.005 . 121 15 15 LYS HG2 H 1.469 0.005 . 122 15 15 LYS HG3 H 1.563 0.003 . 123 15 15 LYS HD2 H 1.704 0.005 . 124 15 15 LYS HD3 H 1.704 0.005 . 125 15 15 LYS HE2 H 3.011 0.004 . 126 15 15 LYS HE3 H 3.011 0.004 . 127 15 15 LYS CA C 58.353 0.000 . 128 15 15 LYS CB C 27.857 0.000 . 129 15 15 LYS CG C 23.157 0.075 . 130 15 15 LYS CD C 27.059 0.000 . 131 15 15 LYS CE C 40.291 0.000 . 132 16 16 LYS H H 7.896 0.003 . 133 16 16 LYS HA H 4.083 0.004 . 134 16 16 LYS HB2 H 1.713 0.005 . 135 16 16 LYS HB3 H 1.619 0.009 . 136 16 16 LYS HG2 H 1.217 0.006 . 137 16 16 LYS HG3 H 1.217 0.006 . 138 16 16 LYS HD2 H 1.572 0.006 . 139 16 16 LYS HD3 H 1.572 0.006 . 140 16 16 LYS HE2 H 2.919 0.005 . 141 16 16 LYS HE3 H 2.919 0.005 . 142 16 16 LYS CA C 56.034 0.000 . 143 16 16 LYS CB C 30.887 0.033 . 144 16 16 LYS CG C 22.450 0.000 . 145 16 16 LYS CD C 27.176 0.000 . 146 16 16 LYS CE C 40.263 0.000 . 147 17 17 TYR H H 7.926 0.004 . 148 17 17 TYR HA H 4.636 0.005 . 149 17 17 TYR HB2 H 3.238 0.004 . 150 17 17 TYR HB3 H 2.768 0.005 . 151 17 17 TYR HD1 H 7.229 0.002 . 152 17 17 TYR HD2 H 7.229 0.002 . 153 17 17 TYR HE1 H 6.808 0.004 . 154 17 17 TYR HE2 H 6.808 0.004 . 155 17 17 TYR CA C 56.426 0.000 . 156 17 17 TYR CB C 37.428 0.019 . 157 17 17 TYR CD1 C 131.298 0.000 . 158 17 17 TYR CD2 C 131.298 0.000 . 159 17 17 TYR CE1 C 115.841 0.000 . 160 17 17 TYR CE2 C 115.841 0.000 . 161 18 18 GLY H H 7.764 0.002 . 162 18 18 GLY HA2 H 3.813 0.006 . 163 18 18 GLY HA3 H 3.660 0.005 . 164 18 18 GLY CA C 44.295 0.012 . stop_ save_