data_7 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The conformation of bombesin in solution as determined by two-dimensional 1H-NMR techniques ; _BMRB_accession_number 7 _BMRB_flat_file_name bmr7.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Carver John A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-11 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 2008-03-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Carver, John A., "The conformation of bombesin in solution as determined by two-dimensional 1H-NMR techniques," Eur. J. Biochem. 168, 193-199 (1987). ; _Citation_title ; The conformation of bombesin in solution as determined by two-dimensional 1H-NMR techniques ; _Citation_status published _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 Carver John A. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 168 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 193 _Page_last 199 _Year 1987 _Details . save_ ################################## # Molecular system description # ################################## save_system_bombesin _Saveframe_category molecular_system _Mol_system_name bombesin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label bombesin $bombesin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bombesin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bombesin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence XQRLGNQWAVGHLMX loop_ _Residue_seq_code _Residue_label 1 PCA 2 GLN 3 ARG 4 LEU 5 GLY 6 ASN 7 GLN 8 TRP 9 ALA 10 VAL 11 GLY 12 HIS 13 LEU 14 MET 15 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ 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 _Strain _Tissue $bombesin frog 8345 . . Bombina bombina generic skin 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 $bombesin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2 . na temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TMS H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name bombesin _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 PCA H H 8.27 . 1 2 . 1 PCA HA H 4.09 . 1 3 . 1 PCA HB3 H 2.24 . 2 4 . 1 PCA HB2 H 1.94 . 2 5 . 1 PCA HG3 H 2.05 . 1 6 . 1 PCA HG2 H 2.05 . 1 7 . 2 GLN H H 8.23 . 1 8 . 2 GLN HA H 4.26 . 1 9 . 2 GLN HB2 H 1.75 . 2 10 . 2 GLN HB3 H 1.88 . 2 11 . 2 GLN HG2 H 2.15 . 1 12 . 2 GLN HG3 H 2.15 . 1 13 . 3 ARG H H 8.08 . 1 14 . 3 ARG HA H 4.28 . 1 15 . 3 ARG HB2 H 1.52 . 1 16 . 3 ARG HB3 H 1.52 . 1 17 . 3 ARG HG2 H 1.5 . 1 18 . 3 ARG HG3 H 1.5 . 1 19 . 3 ARG HD2 H 3.1 . 1 20 . 3 ARG HD3 H 3.1 . 1 21 . 3 ARG HE H 7.77 . 1 22 . 4 LEU H H 8 . 1 23 . 4 LEU HA H 4.31 . 1 24 . 4 LEU HB2 H 1.49 . 1 25 . 4 LEU HB3 H 1.49 . 1 26 . 4 LEU HG H 1.63 . 1 27 . 4 LEU HD1 H .82 . 2 28 . 4 LEU HD2 H .88 . 2 29 . 5 GLY H H 8.23 . 1 30 . 5 GLY HA2 H 3.75 . 1 31 . 5 GLY HA3 H 3.75 . 1 32 . 6 ASN H H 8.23 . 1 33 . 6 ASN HA H 4.59 . 1 34 . 6 ASN HB2 H 2.51 . 2 35 . 6 ASN HB3 H 2.58 . 2 36 . 7 GLN H H 8.23 . 1 37 . 7 GLN HA H 4.26 . 1 38 . 7 GLN HB2 H 1.75 . 2 39 . 7 GLN HB3 H 1.88 . 2 40 . 7 GLN HG2 H 2.15 . 1 41 . 7 GLN HG3 H 2.15 . 1 42 . 8 TRP H H 8.08 . 1 43 . 8 TRP HA H 4.48 . 1 44 . 8 TRP HB2 H 3.02 . 2 45 . 8 TRP HB3 H 3.19 . 2 46 . 8 TRP HD1 H 7.17 . 1 47 . 8 TRP HE1 H 10.81 . 1 48 . 8 TRP HE3 H 7.54 . 1 49 . 8 TRP HZ2 H 7.33 . 1 50 . 8 TRP HZ3 H 7.01 . 1 51 . 8 TRP HH2 H 7.04 . 1 52 . 9 ALA H H 7.89 . 1 53 . 9 ALA HA H 4.34 . 1 54 . 9 ALA HB H 1.24 . 1 55 . 10 VAL H H 7.64 . 1 56 . 10 VAL HA H 4.12 . 1 57 . 10 VAL HB H 1.96 . 1 58 . 10 VAL HG1 H .82 . 2 59 . 10 VAL HG2 H .88 . 2 60 . 11 GLY H H 8.23 . 1 61 . 11 GLY HA2 H 3.75 . 1 62 . 11 GLY HA3 H 3.75 . 1 63 . 12 HIS H H 8.14 . 1 64 . 12 HIS HA H 4.62 . 1 65 . 12 HIS HB2 H 3 . 2 66 . 12 HIS HB3 H 3.16 . 2 67 . 12 HIS HD2 H 7.34 . 1 68 . 12 HIS HE1 H 8.97 . 1 69 . 13 LEU H H 8.19 . 1 70 . 13 LEU HA H 4.25 . 1 71 . 13 LEU HB2 H 1.49 . 1 72 . 13 LEU HB3 H 1.49 . 1 73 . 13 LEU HG H 1.63 . 1 74 . 13 LEU HD1 H .88 . 2 75 . 13 LEU HD2 H .82 . 2 76 . 14 MET H H 8.08 . 1 77 . 14 MET HA H 4.28 . 1 78 . 14 MET HB2 H 1.95 . 2 79 . 14 MET HB3 H 1.79 . 2 80 . 14 MET HG2 H 2.44 . 1 81 . 14 MET HG3 H 2.44 . 1 82 . 14 MET HE H 2.01 . 1 stop_ save_