data_25954 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bt1.8 peptide ; _BMRB_accession_number 25954 _BMRB_flat_file_name bmr25954.str _Entry_type original _Submission_date 2016-01-14 _Accession_date 2016-01-14 _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 Guo Chenyun . . 2 Huang Biling . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-01 original BMRB . stop_ _Original_release_date 2016-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Bt1.8 peptide ; _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 Guo Chenyun . . 2 Huang Biling . . 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 'Bt1.8 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bt1.8 peptide' $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 . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; GCCSNPACILNNPNQCX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASN 6 PRO 7 ALA 8 CYS 9 ILE 10 LEU 11 ASN 12 ASN 13 PRO 14 ASN 15 GLN 16 CYS 17 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? 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 . . . . . . 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 $entity 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _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 pH 6.5 . 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 H 1 'methyl protons' ppm 0 internal indirect . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '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 'Bt1.8 peptide' _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 3.794 0.004 . 2 1 1 GLY HA3 H 4.418 0.000 . 3 2 2 CYS H H 7.978 0.002 . 4 2 2 CYS HA H 5.170 0.002 . 5 2 2 CYS HB2 H 3.098 0.006 . 6 2 2 CYS HB3 H 2.720 0.006 . 7 3 3 CYS H H 8.415 0.001 . 8 3 3 CYS HA H 4.506 0.011 . 9 3 3 CYS HB2 H 3.281 0.010 . 10 3 3 CYS HB3 H 2.708 0.018 . 11 4 4 SER H H 7.721 0.006 . 12 4 4 SER HA H 4.488 0.011 . 13 4 4 SER HB2 H 3.904 0.010 . 14 4 4 SER HB3 H 3.816 0.008 . 15 5 5 ASN H H 7.668 0.001 . 16 5 5 ASN HA H 4.144 0.044 . 17 5 5 ASN HB2 H 2.249 0.011 . 18 5 5 ASN HB3 H 1.990 0.015 . 19 5 5 ASN HD21 H 7.606 0.000 . 20 6 6 PRO HA H 4.079 0.001 . 21 6 6 PRO HB2 H 2.283 0.011 . 22 6 6 PRO HB3 H 2.040 0.003 . 23 6 6 PRO HG2 H 1.896 0.009 . 24 6 6 PRO HG3 H 1.891 0.000 . 25 6 6 PRO HD2 H 3.902 0.005 . 26 6 6 PRO HD3 H 3.802 0.009 . 27 7 7 ALA H H 7.752 0.002 . 28 7 7 ALA HA H 4.048 0.005 . 29 7 7 ALA HB H 1.266 0.002 . 30 8 8 CYS H H 7.758 0.002 . 31 8 8 CYS HA H 4.179 0.039 . 32 8 8 CYS HB2 H 3.900 0.004 . 33 8 8 CYS HB3 H 3.278 0.005 . 34 9 9 ILE H H 7.976 0.002 . 35 9 9 ILE HA H 3.478 0.005 . 36 9 9 ILE HB H 1.705 0.017 . 37 9 9 ILE HG12 H 1.690 0.007 . 38 9 9 ILE HG13 H 2.604 0.000 . 39 9 9 ILE HG2 H 0.948 0.005 . 40 9 9 ILE HD1 H 0.716 0.020 . 41 10 10 LEU H H 7.335 0.002 . 42 10 10 LEU HA H 3.945 0.002 . 43 10 10 LEU HB2 H 1.555 0.009 . 44 10 10 LEU HB3 H 1.459 0.011 . 45 10 10 LEU HG H 1.494 0.038 . 46 10 10 LEU HD1 H 0.763 0.005 . 47 10 10 LEU HD2 H 1.455 0.000 . 48 11 11 ASN H H 7.399 0.001 . 49 11 11 ASN HA H 4.556 0.011 . 50 11 11 ASN HB2 H 2.754 0.008 . 51 11 11 ASN HB3 H 2.627 0.007 . 52 11 11 ASN HD21 H 7.438 0.000 . 53 11 11 ASN HD22 H 7.502 0.000 . 54 12 12 ASN H H 7.695 0.010 . 55 12 12 ASN HA H 5.072 0.003 . 56 12 12 ASN HB3 H 2.626 0.012 . 57 12 12 ASN HD21 H 7.502 0.000 . 58 13 13 PRO HA H 4.282 0.002 . 59 13 13 PRO HB2 H 2.225 0.007 . 60 13 13 PRO HB3 H 1.977 0.020 . 61 13 13 PRO HG2 H 1.848 0.006 . 62 13 13 PRO HD2 H 3.567 0.004 . 63 13 13 PRO HD3 H 3.404 0.006 . 64 14 14 ASN H H 8.448 0.002 . 65 14 14 ASN HA H 4.500 0.004 . 66 14 14 ASN HB2 H 2.726 0.008 . 67 14 14 ASN HB3 H 2.727 0.002 . 68 14 14 ASN HD21 H 7.605 0.000 . 69 14 14 ASN HD22 H 8.410 0.000 . 70 15 15 GLN H H 7.823 0.002 . 71 15 15 GLN HA H 4.740 0.006 . 72 15 15 GLN HB2 H 2.583 0.009 . 73 15 15 GLN HG2 H 3.209 0.006 . 74 15 15 GLN HG3 H 2.728 0.000 . 75 15 15 GLN HE21 H 7.279 0.001 . 76 15 15 GLN HE22 H 7.977 0.000 . 77 16 16 CYS H H 8.824 0.001 . 78 16 16 CYS HA H 4.446 0.003 . 79 16 16 CYS HB2 H 3.207 0.014 . 80 16 16 CYS HB3 H 2.757 0.010 . stop_ save_