data_561
#######################
# 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 561
_BMRB_flat_file_name bmr561.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 558 "soybean trypsin inhibitor" 77.78 63 100.00 100.00 3.76e-26
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 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
$soybean_trypsin_inhibitor soybean 3847 Eukaryota Viridiplantae Glycine max
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 C C 179 . 1
stop_
save_