data_558 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Soybean Trypsin Inhibitor (Kunitz) and Its Complex with Trypsin. Carbon-13 Nuclear Magnetic Resonance Studies of the Reactive Site Arginine ; _BMRB_accession_number 558 _BMRB_flat_file_name bmr558.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _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 Baillargeon Mary Welch . 2 Laskowski Michael . Jr 3 Neves Darrow E. . 4 Porubcan Michael A. . 5 Santini Robert E. . 6 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 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 ; Baillargeon, Mary Welch, Laskowski, Jr., Michael, Neves, Darrow E., Porubcan, Michael A., Santini, Robert E., Markley, John L., "Soybean Trypsin Inhibitor (Kunitz) and Its Complex with Trypsin. Carbon-13 Nuclear Magnetic Resonance Studies of the Reactive Site Arginine," Biochemistry 19 (25), 5703-5710 (1980). ; _Citation_title ; Soybean Trypsin Inhibitor (Kunitz) and Its Complex with Trypsin. Carbon-13 Nuclear Magnetic Resonance Studies of the Reactive Site Arginine ; _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 Baillargeon Mary Welch . 2 Laskowski . . Jr 3 Neves Darrow E. . 4 Porubcan Michael A. . 5 Santini Robert E. . 6 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 19 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5703 _Page_last 5710 _Year 1980 _Details . save_ ################################## # Molecular system description # ################################## save_system_soybean_trypsin_inhibitor _Saveframe_category molecular_system _Mol_system_name 'soybean trypsin inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'soybean trypsin inhibitor' $soybean_trypsin_inhibitor stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_soybean_trypsin_inhibitor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'soybean trypsin inhibitor' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; DFVLDNEGNPLENGGTYYIL SDITAFGGIRAAPTGNERCP LTVVQSRNEXXXXXXXXXXX XXR ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PHE 3 VAL 4 LEU 5 ASP 6 ASN 7 GLU 8 GLY 9 ASN 10 PRO 11 LEU 12 GLU 13 ASN 14 GLY 15 GLY 16 THR 17 TYR 18 TYR 19 ILE 20 LEU 21 SER 22 ASP 23 ILE 24 THR 25 ALA 26 PHE 27 GLY 28 GLY 29 ILE 30 ARG 31 ALA 32 ALA 33 PRO 34 THR 35 GLY 36 ASN 37 GLU 38 ARG 39 CYS 40 PRO 41 LEU 42 THR 43 VAL 44 VAL 45 GLN 46 SER 47 ARG 48 ASN 49 GLU 50 X 51 X 52 X 53 X 54 X 55 X 56 X 57 X 58 X 59 X 60 X 61 X 62 X 63 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 559 "soybean trypsin inhibitor" 77.78 63 100.00 100.00 3.76e-26 BMRB 560 "soybean trypsin inhibitor" 77.78 63 100.00 100.00 3.76e-26 BMRB 561 "soybean trypsin inhibitor" 77.78 63 100.00 100.00 3.76e-26 BMRB 562 "soybean trypsin inhibitor" 77.78 63 100.00 100.00 3.76e-26 BMRB 563 "soybean trypsin inhibitor" 77.78 63 100.00 100.00 3.76e-26 PDB 1AVU "Trypsin Inhibitor From Soybean (Sti)" 77.78 181 100.00 100.00 1.64e-25 PDB 1AVW "Complex Porcine Pancreatic TrypsinSOYBEAN TRYPSIN Inhibitor, Orthorhombic Crystal Form" 77.78 177 100.00 100.00 1.92e-25 PDB 1AVX "Complex Porcine Pancreatic TrypsinSOYBEAN TRYPSIN Inhibitor, Tetragonal Crystal Form" 77.78 177 100.00 100.00 1.92e-25 PDB 1BA7 "Soybean Trypsin Inhibitor" 77.78 181 100.00 100.00 1.64e-25 DBJ BAB63285 "Kunitz trypsin inhibitor [Glycine max]" 77.78 217 100.00 100.00 1.55e-26 DBJ BAD04939 "Kunitz trypsin inhibitor [Glycine max]" 77.78 217 100.00 100.00 2.10e-25 DBJ BAD04941 "Kunitz trypsin inhibitor [Glycine max]" 77.78 217 100.00 100.00 2.08e-25 DBJ BAE94326 "Kunitz trypsin inhibitor [Glycine soja]" 77.78 217 100.00 100.00 1.99e-25 DBJ BAF95191 "Kunitz trypsin inhibitor [Glycine soja]" 77.78 217 100.00 100.00 2.08e-25 EMBL CAA45777 "trypsin inhibitor subtype A [Glycine max]" 77.78 217 100.00 100.00 2.10e-25 GB AAB23464 "Kunitz trypsin inhibitor [Glycine max]" 77.78 216 100.00 100.00 2.06e-25 GB AAF65315 "kunitz trypsin inhibitor 3 [Glycine max]" 77.78 216 97.96 97.96 6.93e-25 GB AAK20289 "Kunitz trypsin inhibitor [Glycine max]" 77.78 216 100.00 100.00 9.64e-27 GB ABQ32298 "protease inhibitor [Glycine max]" 77.78 217 100.00 100.00 2.10e-25 GB ACU16498 "unknown [Glycine max]" 77.78 217 100.00 100.00 1.70e-26 PIR TISYC "trypsin inhibitor C (Kunitz) - soybean" 77.78 181 100.00 100.00 1.56e-25 PRF 1108235A "inhibitor Tia,trypsin" 77.78 181 100.00 100.00 1.64e-25 PRF 1108235B "inhibitor Tib,trypsin" 77.78 181 97.96 97.96 9.61e-25 PRF 1108235C "inhibitor Tic,trypsin" 77.78 181 100.00 100.00 1.56e-25 REF NP_001235651 "uncharacterized protein LOC100527408 precursor [Glycine max]" 77.78 217 100.00 100.00 1.70e-26 REF NP_001236752 "trypsin inhibitor subtype A precursor [Glycine max]" 77.78 217 100.00 100.00 2.10e-25 REF NP_001238611 "trypsin inhibitor A precursor [Glycine max]" 77.78 216 100.00 100.00 2.06e-25 SP P01070 "RecName: Full=Trypsin inhibitor A; AltName: Full=Kunitz-type trypsin inhibitor A; Flags: Precursor [Glycine max]" 77.78 216 100.00 100.00 2.06e-25 SP P01071 "RecName: Full=Trypsin inhibitor B; AltName: Full=Kunitz-type trypsin inhibitor B [Glycine max]" 77.78 181 97.96 97.96 9.61e-25 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 $soybean_trypsin_inhibitor soybean 3847 Eukaryota Viridiplantae Glycine max generic 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 $soybean_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 unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' 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 7 . 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 C . . 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 'soybean 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 . 63 ARG CZ C 157.81 . 1 stop_ save_