data_5307 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Basic Pancreatic Trypsin Inhibitor ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahasrabudhe Parag . . 2 Baran Michael C . 3 Montelione Gaetano T . stop_ _BMRB_accession_number 5307 _BMRB_flat_file_name bmr5307.str _Entry_type new _Submission_date 2002-02-27 _Accession_date 2002-02-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count NMR_applied_experiment 8 stop_ loop_ _Data_type _Data_type_count "NMR applied experiment" 8 stop_ loop_ _Related_BMRB_accession_number _Relationship 4968 "chemical shift assignments of BPTI at pH 6.5" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Basic Pancreatic Trypsin Inhibitor ; _Citation_status submitted _Citation_type 'BMRB only' _MEDLINE_UI_code . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahasrabudhe Parag . . 2 Baran Michael C . 3 Montelione Gaetano T . stop_ _Journal_abbreviation ? _Journal_volume ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_system_BPTI _Saveframe_category molecular_system _Mol_system_name 'Basic Pancreatic Trypsin Inhibitor' _Abbreviation_common BPTI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Basic Pancreatic Trypsin Inhibitor' $BPTI stop_ _System_molecular_weight 6000 _System_physical_state native _System_oligomer_state monomer _System_type simple _System_paramagnetic no _System_thiol_state 'all disulfide bound' save_ ######################## # Monomeric polymers # ######################## save_BPTI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Basic Pancreatic Trypsin Inhibitor' _Abbreviation_common BPTI _Molecular_mass 6000 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; RPDFCLEPPYTGPCKARIIR YFYNAKAGLCQTFVYGGCRA KRNNFKSAEDCMRTCGGA ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 ASP 4 PHE 5 CYS 6 LEU 7 GLU 8 PRO 9 PRO 10 TYR 11 THR 12 GLY 13 PRO 14 CYS 15 LYS 16 ALA 17 ARG 18 ILE 19 ILE 20 ARG 21 TYR 22 PHE 23 TYR 24 ASN 25 ALA 26 LYS 27 ALA 28 GLY 29 LEU 30 CYS 31 GLN 32 THR 33 PHE 34 VAL 35 TYR 36 GLY 37 GLY 38 CYS 39 ARG 40 ALA 41 LYS 42 ARG 43 ASN 44 ASN 45 PHE 46 LYS 47 SER 48 ALA 49 GLU 50 ASP 51 CYS 52 MET 53 ARG 54 THR 55 CYS 56 GLY 57 GLY 58 ALA stop_ loop_ _Database_name _Database_accession_code PDB 1PIT PDB 1B0C PDB 3BTK PDB 1BZ5 PDB 1BHC PDB 2KAI PDB 6PTI PDB 2HEX PDB 1MTN PDB 1CBW PDB 1BTH PDB 1BZX PDB 2PTC PDB 1TPA PDB 2TPI PDB 1f5R SWISS-PROT P00974 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _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 'Basic Pancreatic Trypsin Inhibitor' 5 CYS SG 'Basic Pancreatic Trypsin Inhibitor' 55 CYS SG single disulfide 'Basic Pancreatic Trypsin Inhibitor' 14 CYS SG 'Basic Pancreatic Trypsin Inhibitor' 38 CYS SG single disulfide 'Basic Pancreatic Trypsin Inhibitor' 30 CYS SG 'Basic Pancreatic Trypsin Inhibitor' 51 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source_BPTI _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BPTI cow 9913 Eukaryota Metazoa Bos taurus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_BPTI _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $BPTI 'recombinant technology' "E. coli" Escherichia coli n/a n/a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_BPTI _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BPTI 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################# # Purity of the molecules # ############################# save_sample_mol_purity _Saveframe_category sample_mol_purity _Sample_label $sample_BPTI loop_ _Mol_label _Mol_purity_value _Mol_purity_value_units _Mol_purity_measurement_method $BPTI 95 % 'SDS gel electrophoresis' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Platform_vendor _Platform_model _Operating_system _Operating_system_version _Hardware_code Sun . . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer varian _Model 'UNITY Inova' _Field_strength 500 _Software_version_number VNMR6.1B save_ ############################# # NMR applied experiments # ############################# save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_hnco_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_H(CCCO)NH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH-TOCSY _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_C_hacaconh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_hnca_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_(HA)CANH_1_H _Saveframe_category NMR_applied_experiment _Experiment_name (HA)CANH _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_H_hacanh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_(HA)CANH_2_C _Saveframe_category NMR_applied_experiment _Experiment_name (HA)CANH _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_C_hacanh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_(H)CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name (H)CBCA(CO)NH _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_C_cbcaconh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_(HA)CA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name (HA)CA(CO)NH _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_H_hacaconh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N_HSQC _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfghetzych2_NH_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_C_cbcaconh _Saveframe_category NMR_applied_experiment _Experiment_name C_cbcaconh _Sample_label $sample_BPTI _BMRB_pulse_sequence_accession_number . _Pulse_sequence_file_name pfg_C_cbcanh_se1.c _Pulse_sequence_parameter_file_name procpar save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . n/a Temperature 30 . C stop_ save_