data_410 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Two-dimensional 1H NMR spectroscopy of two chemically modified analogs of the basic pancreatic trypsin inhibitor Sequence-specific resonance assignments and sequence location of conformation changes relative to the native protein ; _BMRB_accession_number 410 _BMRB_flat_file_name bmr410.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 Stassinopoulou Chariclia I. . 2 Wagner Gerhard . . 3 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 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' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Stassinopoulou, Chariclia I., Wagner, Gerhard, Wuthrich, Kurt, "Two-dimensional 1H NMR spectroscopy of two chemically modified analogs of the basic pancreatic trypsin inhibitor Sequence-specific resonance assignments and sequence location of conformation changes relative to the native protein," Eur. J. Biochem. 145, 423-430 (1984). ; _Citation_title ; Two-dimensional 1H NMR spectroscopy of two chemically modified analogs of the basic pancreatic trypsin inhibitor Sequence-specific resonance assignments and sequence location of conformation changes relative to the native protein ; _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 Stassinopoulou Chariclia I. . 2 Wagner Gerhard . . 3 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 145 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 423 _Page_last 430 _Year 1984 _Details . save_ ################################## # Molecular system description # ################################## save_system_basic_pancreatic_trypsin_inhibitor _Saveframe_category molecular_system _Mol_system_name 'basic pancreatic trypsin inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'basic pancreatic trypsin inhibitor' $basic_pancreatic_trypsin_inhibitor stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_basic_pancreatic_trypsin_inhibitor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'basic pancreatic trypsin inhibitor' _Name_variant 'transaminated at R1 (TRAM-BPTI)' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; XXXXCLEXXXXXXXXXXXXX XXYNXXXXXXXTXXXXXXXA XXXXXXXXEDCXRTCXXA ; loop_ _Residue_seq_code _Residue_label 1 aKeto_R 2 X 3 X 4 X 5 CYS 6 LEU 7 GLU 8 X 9 X 10 X 11 X 12 X 13 X 14 X 15 X 16 X 17 X 18 X 19 X 20 X 21 X 22 X 23 TYR 24 ASN 25 X 26 X 27 X 28 X 29 X 30 X 31 X 32 THR 33 X 34 X 35 X 36 X 37 X 38 X 39 X 40 ALA 41 X 42 X 43 X 44 X 45 X 46 X 47 X 48 X 49 GLU 50 ASP 51 CYS 52 X 53 ARG 54 THR 55 CYS 56 X 57 X 58 ALA stop_ _Sequence_homology_query_date 2008-05-15 _Sequence_homology_query_revised_last_date 2001-05-09 save_ ###################### # Polymer residues # ###################### save_aKeto_R _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common alpha-keto-arginine _Abbreviation_common aKeto_R _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $basic_pancreatic_trypsin_inhibitor 1 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . 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 $basic_pancreatic_trypsin_inhibitor cow . . . Bos primigenius generic pancreas 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 $basic_pancreatic_trypsin_inhibitor 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . 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 4.6 . n/a temperature 341 . 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 TSP H . . ppm 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_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 'basic pancreatic trypsin inhibitor' _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 . 5 CYS H H 7.34 0.02 1 2 . 5 CYS HA H 4.42 0.02 1 3 . 5 CYS HB2 H 2.85 0.02 2 4 . 5 CYS HB3 H 2.72 0.02 2 5 . 6 LEU HA H 4.49 0.02 1 6 . 6 LEU HB2 H 1.85 0.02 1 7 . 6 LEU HB3 H 1.85 0.02 1 8 . 7 GLU H H 7.48 0.02 1 9 . 7 GLU HA H 4.6 0.02 1 10 . 7 GLU HB2 H 2.38 0.02 2 11 . 7 GLU HB3 H 2.21 0.02 2 12 . 23 TYR H H 10.5 0.02 1 13 . 23 TYR HA H 4.36 0.02 1 14 . 23 TYR HB2 H 3.49 0.02 2 15 . 23 TYR HB3 H 2.85 0.02 2 16 . 23 TYR HD1 H 7.2 0.02 1 17 . 23 TYR HD2 H 7.2 0.02 1 18 . 23 TYR HE1 H 6.44 0.02 3 19 . 23 TYR HE2 H 6.37 0.02 3 20 . 24 ASN H H 7.79 0.02 1 21 . 24 ASN HA H 4.66 0.02 1 22 . 24 ASN HB2 H 2.2 0.02 2 23 . 24 ASN HB3 H 2.93 0.02 2 24 . 24 ASN HD21 H 7.74 0.02 2 25 . 24 ASN HD22 H 6.96 0.02 2 26 . 32 THR H H 7.93 0.02 1 27 . 32 THR HA H 5.32 0.02 1 28 . 32 THR HB H 4.05 0.02 1 29 . 32 THR HG2 H .64 0.02 1 30 . 40 ALA H H 7.36 0.02 1 31 . 40 ALA HA H 4.09 0.02 1 32 . 40 ALA HB H 1.27 0.02 1 33 . 49 GLU H H 8.51 0.02 1 34 . 49 GLU HA H 3.9 0.02 1 35 . 49 GLU HB2 H 2.04 0.02 2 36 . 49 GLU HB3 H 1.88 0.02 2 37 . 49 GLU HG2 H 2.38 0.02 2 38 . 49 GLU HG3 H 2.27 0.02 2 39 . 50 ASP H H 7.7 0.02 1 40 . 50 ASP HA H 4.3 0.02 1 41 . 50 ASP HB2 H 2.88 0.02 2 42 . 50 ASP HB3 H 2.75 0.02 2 43 . 51 CYS H H 6.9 0.02 1 44 . 51 CYS HA H 1.8 0.02 1 45 . 51 CYS HB2 H 3.23 0.02 2 46 . 51 CYS HB3 H 2.9 0.02 2 47 . 53 ARG H H 8.18 0.02 1 48 . 53 ARG HA H 4.04 0.02 1 49 . 53 ARG HB2 H 1.91 0.02 1 50 . 53 ARG HB3 H 1.91 0.02 1 51 . 54 THR H H 7.35 0.02 1 52 . 54 THR HA H 4.1 0.02 1 53 . 54 THR HB H 4.03 0.02 1 54 . 55 CYS HB2 H 2.15 0.02 2 55 . 55 CYS HB3 H 1.99 0.02 2 stop_ save_