data_19304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of kalata B7 ; _BMRB_accession_number 19304 _BMRB_flat_file_name bmr19304.str _Entry_type original _Submission_date 2013-06-18 _Accession_date 2013-06-18 _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 Daly Norelle . . 2 Elliott Alysha . . 3 Craik David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 154 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2013-11-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The self-association of the cyclotide kalata B2 in solution is guided by hydrophobic interactions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23893463 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rosengren 'K. Johan' . . 2 Daly Norelle L. . 3 Harvey Peta J. . 4 Craik David J. . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 100 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 453 _Page_last 460 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'kalata B7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'kalata B7' $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 3097.613 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GLPVCGETCTLGTCYTQGCT CSWPICKRN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PRO 4 VAL 5 CYS 6 GLY 7 GLU 8 THR 9 CYS 10 THR 11 LEU 12 GLY 13 THR 14 CYS 15 TYR 16 THR 17 GLN 18 GLY 19 CYS 20 THR 21 CYS 22 SER 23 TRP 24 PRO 25 ILE 26 CYS 27 LYS 28 ARG 29 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 2JWM "Nmr Spatial Srtucture Of Ternary Complex Kalata B7MN2+DPC Micelle" 86.21 29 100.00 100.00 8.50e-08 PDB 2M9O "Solution Structure Of Kalata B7" 100.00 29 100.00 100.00 8.78e-11 GB AAL05479 "kalata B7 precursor [Oldenlandia affinis]" 100.00 111 100.00 100.00 2.18e-12 GB ACI29320 "kalata B7 precursor protein, partial [Oldenlandia affinis]" 100.00 107 100.00 100.00 2.88e-12 SP P58457 "RecName: Full=Kalata-B7; Flags: Precursor" 100.00 111 100.00 100.00 2.18e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Oldenlandia affinis' 60225 Eukaryota Viridiplantae Oldenlandia affinis 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 'purified from the natural source' . Oldenlandia affinis . N/A 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 $entity 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 4 . pH pressure 1 . atm temperature 290 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 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 DQF-COSY' '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 'kalata B7' _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 GLY HA2 H 3.448 0.020 . 2 1 1 GLY HA3 H 4.123 0.020 . 3 1 1 GLY H H 8.629 0.020 . 4 2 2 LEU H H 7.751 0.020 . 5 2 2 LEU HA H 4.473 0.020 . 6 2 2 LEU HB2 H 1.883 0.020 . 7 2 2 LEU HB3 H 1.383 0.020 . 8 2 2 LEU HG H 1.567 0.020 . 9 2 2 LEU HD1 H 0.868 0.020 . 10 2 2 LEU HD2 H 0.811 0.020 . 11 3 3 PRO HA H 5.017 0.020 . 12 3 3 PRO HB2 H 2.376 0.020 . 13 3 3 PRO HB3 H 1.516 0.020 . 14 3 3 PRO HG2 H 2.090 0.020 . 15 3 3 PRO HG3 H 1.979 0.020 . 16 3 3 PRO HD2 H 3.703 0.020 . 17 3 3 PRO HD3 H 3.703 0.020 . 18 4 4 VAL H H 7.944 0.020 . 19 4 4 VAL HA H 5.339 0.020 . 20 4 4 VAL HB H 2.480 0.020 . 21 4 4 VAL HG1 H 0.753 0.020 . 22 4 4 VAL HG2 H 0.753 0.020 . 23 5 5 CYS H H 8.036 0.020 . 24 5 5 CYS HA H 4.304 0.020 . 25 5 5 CYS HB2 H 3.240 0.020 . 26 5 5 CYS HB3 H 2.830 0.020 . 27 6 6 GLY H H 8.064 0.020 . 28 6 6 GLY HA2 H 3.632 0.020 . 29 6 6 GLY HA3 H 3.724 0.020 . 30 7 7 GLU H H 6.963 0.020 . 31 7 7 GLU HA H 4.674 0.020 . 32 7 7 GLU HB2 H 1.833 0.020 . 33 7 7 GLU HB3 H 1.757 0.020 . 34 7 7 GLU HG2 H 2.450 0.020 . 35 7 7 GLU HG3 H 2.450 0.020 . 36 8 8 THR H H 8.467 0.020 . 37 8 8 THR HA H 4.502 0.020 . 38 8 8 THR HB H 4.344 0.020 . 39 8 8 THR HG2 H 1.045 0.020 . 40 9 9 CYS H H 8.310 0.020 . 41 9 9 CYS HA H 4.932 0.020 . 42 9 9 CYS HB2 H 3.032 0.020 . 43 9 9 CYS HB3 H 2.818 0.020 . 44 10 10 THR H H 8.327 0.020 . 45 10 10 THR HA H 4.053 0.020 . 46 10 10 THR HB H 3.872 0.020 . 47 10 10 THR HG2 H 1.182 0.020 . 48 11 11 LEU H H 8.457 0.020 . 49 11 11 LEU HA H 4.455 0.020 . 50 11 11 LEU HB2 H 1.690 0.020 . 51 11 11 LEU HB3 H 1.690 0.020 . 52 11 11 LEU HG H 1.548 0.020 . 53 11 11 LEU HD1 H 0.820 0.020 . 54 11 11 LEU HD2 H 0.820 0.020 . 55 12 12 GLY H H 8.086 0.020 . 56 12 12 GLY HA2 H 3.896 0.020 . 57 12 12 GLY HA3 H 4.287 0.020 . 58 13 13 THR H H 7.611 0.020 . 59 13 13 THR HA H 4.482 0.020 . 60 13 13 THR HB H 3.737 0.020 . 61 13 13 THR HG2 H 0.752 0.020 . 62 14 14 CYS H H 8.478 0.020 . 63 14 14 CYS HA H 4.504 0.020 . 64 14 14 CYS HB2 H 3.001 0.020 . 65 14 14 CYS HB3 H 2.610 0.020 . 66 15 15 TYR H H 8.986 0.020 . 67 15 15 TYR HA H 4.374 0.020 . 68 15 15 TYR HB2 H 2.985 0.020 . 69 15 15 TYR HB3 H 2.828 0.020 . 70 15 15 TYR HD1 H 7.010 0.020 . 71 15 15 TYR HD2 H 7.010 0.020 . 72 15 15 TYR HE1 H 6.676 0.020 . 73 15 15 TYR HE2 H 6.676 0.020 . 74 16 16 THR H H 8.288 0.020 . 75 16 16 THR HA H 4.072 0.020 . 76 16 16 THR HB H 4.022 0.020 . 77 16 16 THR HG2 H 1.244 0.020 . 78 17 17 GLN H H 8.675 0.020 . 79 17 17 GLN HA H 3.899 0.020 . 80 17 17 GLN HB2 H 1.986 0.020 . 81 17 17 GLN HB3 H 1.915 0.020 . 82 17 17 GLN HG2 H 2.301 0.020 . 83 17 17 GLN HG3 H 2.301 0.020 . 84 18 18 GLY H H 8.779 0.020 . 85 18 18 GLY HA2 H 3.595 0.020 . 86 18 18 GLY HA3 H 4.033 0.020 . 87 19 19 CYS H H 7.633 0.020 . 88 19 19 CYS HA H 5.012 0.020 . 89 19 19 CYS HB2 H 3.611 0.020 . 90 19 19 CYS HB3 H 2.395 0.020 . 91 20 20 THR H H 9.326 0.020 . 92 20 20 THR HA H 4.425 0.020 . 93 20 20 THR HB H 3.984 0.020 . 94 20 20 THR HG2 H 1.038 0.020 . 95 21 21 CYS H H 8.981 0.020 . 96 21 21 CYS HA H 4.374 0.020 . 97 21 21 CYS HB2 H 2.980 0.020 . 98 21 21 CYS HB3 H 2.726 0.020 . 99 22 22 SER H H 8.830 0.020 . 100 22 22 SER HA H 4.663 0.020 . 101 22 22 SER HB2 H 3.771 0.020 . 102 22 22 SER HB3 H 3.553 0.020 . 103 23 23 TRP H H 8.212 0.020 . 104 23 23 TRP HA H 3.977 0.020 . 105 23 23 TRP HB2 H 3.148 0.020 . 106 23 23 TRP HB3 H 3.148 0.020 . 107 23 23 TRP HD1 H 7.187 0.020 . 108 23 23 TRP HE1 H 10.168 0.020 . 109 23 23 TRP HE3 H 7.319 0.020 . 110 23 23 TRP HZ2 H 7.441 0.020 . 111 23 23 TRP HZ3 H 7.020 0.020 . 112 23 23 TRP HH2 H 7.142 0.020 . 113 24 24 PRO HA H 3.403 0.020 . 114 24 24 PRO HB2 H 1.660 0.020 . 115 24 24 PRO HB3 H -0.361 0.020 . 116 24 24 PRO HG2 H 1.259 0.020 . 117 24 24 PRO HG3 H 1.149 0.020 . 118 24 24 PRO HD2 H 3.098 0.020 . 119 24 24 PRO HD3 H 3.024 0.020 . 120 25 25 ILE H H 8.253 0.020 . 121 25 25 ILE HA H 4.133 0.020 . 122 25 25 ILE HB H 1.678 0.020 . 123 25 25 ILE HG12 H 1.042 0.020 . 124 25 25 ILE HG13 H 1.234 0.020 . 125 25 25 ILE HG2 H 0.742 0.020 . 126 25 25 ILE HD1 H 0.625 0.020 . 127 26 26 CYS H H 7.615 0.020 . 128 26 26 CYS HA H 4.804 0.020 . 129 26 26 CYS HB2 H 3.051 0.020 . 130 26 26 CYS HB3 H 2.576 0.020 . 131 27 27 LYS H H 9.163 0.020 . 132 27 27 LYS HA H 4.897 0.020 . 133 27 27 LYS HB2 H 1.668 0.020 . 134 27 27 LYS HB3 H 1.668 0.020 . 135 27 27 LYS HG2 H 1.130 0.020 . 136 27 27 LYS HG3 H 1.192 0.020 . 137 27 27 LYS HD2 H 1.263 0.020 . 138 27 27 LYS HD3 H 1.394 0.020 . 139 27 27 LYS HE2 H 2.679 0.020 . 140 27 27 LYS HE3 H 2.679 0.020 . 141 27 27 LYS HZ H 7.547 0.020 . 142 28 28 ARG H H 8.661 0.020 . 143 28 28 ARG HA H 4.677 0.020 . 144 28 28 ARG HB2 H 1.580 0.020 . 145 28 28 ARG HB3 H 1.505 0.020 . 146 28 28 ARG HG2 H 1.274 0.020 . 147 28 28 ARG HG3 H 1.274 0.020 . 148 28 28 ARG HD2 H 3.079 0.020 . 149 28 28 ARG HD3 H 3.079 0.020 . 150 28 28 ARG HE H 6.759 0.020 . 151 29 29 ASN H H 9.503 0.020 . 152 29 29 ASN HA H 4.277 0.020 . 153 29 29 ASN HB2 H 2.969 0.020 . 154 29 29 ASN HB3 H 2.704 0.020 . stop_ save_