data_16540 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of nasonin-1M ; _BMRB_accession_number 16540 _BMRB_flat_file_name bmr16540.str _Entry_type original _Submission_date 2009-10-05 _Accession_date 2009-10-05 _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 Kouno Takahide . . 2 Tian Caihuan . . 3 Luo Lan . . 4 Zhu Shunyi . . 5 Mizuguchi Mineyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 177 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16539 'Solution structure of nasonin-1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Not known' _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 Tian Caihuan . . 2 Kouno Takahide . . 3 Luo Lan . . 4 Mizuguchi Mineyuki . . 5 Zhu Shunyi . . 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 nasonin-1M _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nasonin-1M $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nasonin-1M _Molecular_mass 3654.211 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; ACNDRDCSLDCIMKGYNFGK CVRGSCQCRRTSG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 ASN 4 ASP 5 ARG 6 ASP 7 CYS 8 SER 9 LEU 10 ASP 11 CYS 12 ILE 13 MET 14 LYS 15 GLY 16 TYR 17 ASN 18 PHE 19 GLY 20 LYS 21 CYS 22 VAL 23 ARG 24 GLY 25 SER 26 CYS 27 GLN 28 CYS 29 ARG 30 ARG 31 THR 32 SER 33 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2KP0 "Solution Structure Of Nasonin-1m" 100.00 33 100.00 100.00 1.08e-13 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide nasonin-1M 2 CYS SG nasonin-1M 21 CYS SG single disulfide nasonin-1M 7 CYS SG nasonin-1M 26 CYS SG single disulfide nasonin-1M 11 CYS SG nasonin-1M 28 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 . . . . . . 'designed peptide' 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.25 0.30 'natural abundance' 'acetic acid' 50 mM . . '[U-100% 2H]' 'sodium chloride' 20 mM . . 'natural abundance' D2O 5 % . . '[U-100% 2H]' H2O 95 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.25 0.30 'natural abundance' 'acetic acid' 50 mM . . '[U-100% 2H]' 'sodium chloride' 20 mM . . 'natural abundance' D2O 100 % . . '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . 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 800 _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_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 3.5 . pH pressure 1 . atm 'ionic strength' 50 . mM 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 0.00 internal direct . . . 1.000000000 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 DQF-COSY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nasonin-1M _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 ALA HA H 4.11 0.02 1 2 1 1 ALA HB H 1.51 0.02 1 3 2 2 CYS H H 8.71 0.02 1 4 2 2 CYS HA H 4.63 0.02 1 5 2 2 CYS HB2 H 2.72 0.02 1 6 2 2 CYS HB3 H 2.68 0.02 1 7 3 3 ASN H H 8.94 0.02 1 8 3 3 ASN HA H 4.96 0.02 1 9 3 3 ASN HB2 H 2.77 0.02 1 10 3 3 ASN HB3 H 2.77 0.02 1 11 4 4 ASP H H 9.03 0.02 1 12 4 4 ASP HA H 4.19 0.02 1 13 4 4 ASP HB2 H 2.62 0.02 1 14 4 4 ASP HB3 H 2.83 0.02 1 15 5 5 ARG H H 8.29 0.02 1 16 5 5 ARG HA H 4.10 0.02 1 17 5 5 ARG HB2 H 1.93 0.02 1 18 5 5 ARG HB3 H 1.93 0.02 1 19 5 5 ARG HD2 H 3.20 0.02 1 20 5 5 ARG HD3 H 3.24 0.02 1 21 5 5 ARG HE H 7.20 0.02 1 22 5 5 ARG HG2 H 1.56 0.02 1 23 5 5 ARG HG3 H 1.76 0.02 1 24 6 6 ASP H H 8.34 0.02 1 25 6 6 ASP HA H 4.38 0.02 1 26 6 6 ASP HB2 H 2.74 0.02 1 27 6 6 ASP HB3 H 2.78 0.02 1 28 7 7 CYS H H 8.65 0.02 1 29 7 7 CYS HA H 4.64 0.02 1 30 7 7 CYS HB2 H 3.29 0.02 1 31 7 7 CYS HB3 H 2.57 0.02 1 32 8 8 SER H H 8.22 0.02 1 33 8 8 SER HA H 3.75 0.02 1 34 8 8 SER HB2 H 4.14 0.02 1 35 8 8 SER HB3 H 4.03 0.02 1 36 9 9 LEU H H 7.78 0.02 1 37 9 9 LEU HA H 4.06 0.02 1 38 9 9 LEU HB2 H 1.88 0.02 1 39 9 9 LEU HB3 H 1.63 0.02 1 40 9 9 LEU HD1 H 0.94 0.02 1 41 9 9 LEU HD2 H 0.91 0.02 1 42 9 9 LEU HG H 1.85 0.02 1 43 10 10 ASP H H 8.45 0.02 1 44 10 10 ASP HA H 4.41 0.02 1 45 10 10 ASP HB2 H 2.83 0.02 1 46 10 10 ASP HB3 H 2.98 0.02 1 47 11 11 CYS H H 8.58 0.02 1 48 11 11 CYS HA H 4.33 0.02 1 49 11 11 CYS HB2 H 2.76 0.02 1 50 11 11 CYS HB3 H 2.57 0.02 1 51 12 12 ILE H H 8.63 0.02 1 52 12 12 ILE HA H 4.30 0.02 1 53 12 12 ILE HB H 1.92 0.02 1 54 12 12 ILE HD1 H 0.85 0.02 1 55 12 12 ILE HG12 H 1.07 0.02 1 56 12 12 ILE HG13 H 1.60 0.02 1 57 12 12 ILE HG2 H 0.96 0.02 1 58 13 13 MET H H 8.15 0.02 1 59 13 13 MET HA H 4.31 0.02 1 60 13 13 MET HB2 H 2.39 0.02 1 61 13 13 MET HB3 H 2.31 0.02 1 62 13 13 MET HG2 H 2.83 0.02 1 63 13 13 MET HG3 H 2.72 0.02 1 64 14 14 LYS H H 7.53 0.02 1 65 14 14 LYS HA H 4.41 0.02 1 66 14 14 LYS HB2 H 2.15 0.02 1 67 14 14 LYS HB3 H 2.38 0.02 1 68 14 14 LYS HD2 H 1.76 0.02 1 69 14 14 LYS HD3 H 1.67 0.02 1 70 14 14 LYS HE2 H 2.99 0.02 1 71 14 14 LYS HE3 H 3.02 0.02 1 72 14 14 LYS HG2 H 1.76 0.02 1 73 14 14 LYS HG3 H 1.57 0.02 1 74 15 15 GLY H H 7.99 0.02 1 75 15 15 GLY HA2 H 4.19 0.02 1 76 15 15 GLY HA3 H 3.78 0.02 1 77 16 16 TYR H H 8.21 0.02 1 78 16 16 TYR HA H 4.46 0.02 1 79 16 16 TYR HB2 H 3.25 0.02 1 80 16 16 TYR HB3 H 2.52 0.02 1 81 16 16 TYR HD1 H 6.95 0.02 1 82 16 16 TYR HD2 H 6.95 0.02 1 83 16 16 TYR HE1 H 6.74 0.02 1 84 16 16 TYR HE2 H 6.74 0.02 1 85 17 17 ASN H H 8.04 0.02 1 86 17 17 ASN HA H 4.82 0.02 1 87 17 17 ASN HB2 H 2.75 0.02 1 88 17 17 ASN HB3 H 2.55 0.02 1 89 18 18 PHE H H 8.02 0.02 1 90 18 18 PHE HA H 4.76 0.02 1 91 18 18 PHE HB2 H 2.94 0.02 1 92 18 18 PHE HB3 H 3.25 0.02 1 93 18 18 PHE HD1 H 6.99 0.02 1 94 18 18 PHE HD2 H 6.99 0.02 1 95 18 18 PHE HE1 H 7.21 0.02 1 96 18 18 PHE HE2 H 7.21 0.02 1 97 19 19 GLY H H 7.99 0.02 1 98 19 19 GLY HA2 H 4.88 0.02 1 99 19 19 GLY HA3 H 3.74 0.02 1 100 20 20 LYS H H 8.51 0.02 1 101 20 20 LYS HA H 4.39 0.02 1 102 20 20 LYS HB2 H 1.66 0.02 1 103 20 20 LYS HB3 H 1.73 0.02 1 104 20 20 LYS HD2 H 1.69 0.02 1 105 20 20 LYS HD3 H 1.73 0.02 1 106 20 20 LYS HE2 H 2.98 0.02 1 107 20 20 LYS HE3 H 2.98 0.02 1 108 20 20 LYS HG2 H 1.32 0.02 1 109 20 20 LYS HG3 H 1.38 0.02 1 110 21 21 CYS H H 8.80 0.02 1 111 21 21 CYS HA H 4.88 0.02 1 112 21 21 CYS HB2 H 2.96 0.02 1 113 21 21 CYS HB3 H 2.75 0.02 1 114 22 22 VAL H H 9.36 0.02 1 115 22 22 VAL HA H 4.14 0.02 1 116 22 22 VAL HB H 1.89 0.02 1 117 22 22 VAL HG1 H 0.90 0.02 1 118 22 22 VAL HG2 H 0.83 0.02 1 119 23 23 ARG H H 9.63 0.02 1 120 23 23 ARG HA H 3.87 0.02 1 121 23 23 ARG HB2 H 1.83 0.02 1 122 23 23 ARG HB3 H 2.04 0.02 1 123 23 23 ARG HD2 H 3.21 0.02 1 124 23 23 ARG HD3 H 3.28 0.02 1 125 23 23 ARG HE H 7.26 0.02 1 126 23 23 ARG HG2 H 1.62 0.02 1 127 23 23 ARG HG3 H 1.65 0.02 1 128 24 24 GLY H H 8.72 0.02 1 129 24 24 GLY HA2 H 3.61 0.02 1 130 24 24 GLY HA3 H 4.22 0.02 1 131 25 25 SER H H 7.84 0.02 1 132 25 25 SER HA H 4.78 0.02 1 133 25 25 SER HB2 H 3.69 0.02 1 134 25 25 SER HB3 H 3.79 0.02 1 135 26 26 CYS H H 8.99 0.02 1 136 26 26 CYS HA H 4.57 0.02 1 137 26 26 CYS HB2 H 3.13 0.02 1 138 26 26 CYS HB3 H 2.63 0.02 1 139 27 27 GLN H H 8.94 0.02 1 140 27 27 GLN HA H 4.59 0.02 1 141 27 27 GLN HB2 H 2.14 0.02 1 142 27 27 GLN HB3 H 1.95 0.02 1 143 27 27 GLN HG2 H 2.18 0.02 1 144 27 27 GLN HG3 H 2.36 0.02 1 145 28 28 CYS H H 8.61 0.02 1 146 28 28 CYS HA H 5.23 0.02 1 147 28 28 CYS HB2 H 1.35 0.02 1 148 28 28 CYS HB3 H 2.08 0.02 1 149 29 29 ARG H H 8.65 0.02 1 150 29 29 ARG HA H 4.77 0.02 1 151 29 29 ARG HB2 H 1.08 0.02 1 152 29 29 ARG HB3 H 1.72 0.02 1 153 29 29 ARG HD2 H 3.07 0.02 1 154 29 29 ARG HD3 H 3.11 0.02 1 155 29 29 ARG HE H 7.08 0.02 1 156 29 29 ARG HG2 H 1.44 0.02 1 157 29 29 ARG HG3 H 1.49 0.02 1 158 30 30 ARG H H 9.08 0.02 1 159 30 30 ARG HA H 5.03 0.02 1 160 30 30 ARG HB2 H 1.88 0.02 1 161 30 30 ARG HB3 H 2.03 0.02 1 162 30 30 ARG HD2 H 3.19 0.02 1 163 30 30 ARG HD3 H 3.22 0.02 1 164 30 30 ARG HE H 7.12 0.02 1 165 30 30 ARG HG2 H 1.71 0.02 1 166 30 30 ARG HG3 H 1.83 0.02 1 167 31 31 THR H H 8.26 0.02 1 168 31 31 THR HA H 4.49 0.02 1 169 31 31 THR HB H 4.28 0.02 1 170 31 31 THR HG2 H 1.21 0.02 1 171 32 32 SER H H 8.37 0.02 1 172 32 32 SER HA H 4.21 0.02 1 173 32 32 SER HB2 H 3.72 0.02 1 174 32 32 SER HB3 H 3.79 0.02 1 175 33 33 GLY H H 8.02 0.02 1 176 33 33 GLY HA2 H 3.77 0.02 1 177 33 33 GLY HA3 H 3.81 0.02 1 stop_ save_