data_237 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Systematic Application of Two-Dimensional 1H Nuclear-Magnetic-Resonance Techniques for Studies of Proteins 1. Combined Use of Spin-Echo-Correlated Spectroscopy and J-Resolved Spectroscopy for the Identification of Complete Spin Systems of ; _BMRB_accession_number 237 _BMRB_flat_file_name bmr237.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _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 Nagayama Kuniaki . . 2 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" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 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 ; Nagayama, Kuniaki, Wuthrich, Kurt, "Systematic Application of Two-Dimensional 1H Nuclear-Magnetic-Resonance Techniques for Studies of Proteins 1. Combined Use of Spin-Echo-Correlated Spectroscopy and J-Resolved Spectroscopy for the Identification of Complete Spin Systems of," Eur. J. Biochem. 114, 365-374 (1981). ; _Citation_title ; Systematic Application of Two-Dimensional 1H Nuclear-Magnetic-Resonance Techniques for Studies of Proteins 1. Combined Use of Spin-Echo-Correlated Spectroscopy and J-Resolved Spectroscopy for the Identification of Complete Spin Systems of ; _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 Nagayama Kuniaki . . 2 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 114 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 365 _Page_last 374 _Year 1981 _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' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # 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_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 1039 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 1156 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 1179 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 236 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 262 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 263 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 264 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 338 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 411 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 412 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 413 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 414 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 415 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 416 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 419 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 45 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 BMRB 46 "basic pancreatic trypsin inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 1B0C "Evidence Of A Common Decamer In Three Crystal Structures Of Bpti, Crystallized From Thiocyanate, Chloride Or Sulfate" 100.00 58 100.00 100.00 1.23e-33 PDB 1BHC "Bovine Pancreatic Trypsin Inhibitor Crystallized From Thiocyanate" 100.00 58 100.00 100.00 1.23e-33 PDB 1BPI "The Structure Of Bovine Pancreatic Trypsin Inhibitor At 125k: Definition Of Carboxyl-Terminal Residues Glycine-57 And Alanine-5" 100.00 58 100.00 100.00 1.23e-33 PDB 1BPT "Crevice-Forming Mutants Of Bpti: Crystal Structures Of F22a, Y23a, N43g, And F45a" 100.00 58 98.28 98.28 1.27e-32 PDB 1BTH "Structure Of Thrombin Complexed With Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 1BTI "Crevice-Forming Mutants In The Rigid Core Of Bovine Pancreatic Trypsin Inhibitor: Crystal Structures Of F22a, Y23a, N43g, And F" 100.00 58 98.28 98.28 1.28e-32 PDB 1BZ5 "Evidence Of A Common Decamer In Three Crystal Structures Of Bpti, Crystallize From Thiocyanate, Chloride Or Sulfate" 100.00 58 100.00 100.00 1.23e-33 PDB 1BZX "The Crystal Structure Of Anionic Salmon Trypsin In Complex With Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 1CBW "Bovine Chymotrypsin Complexed To Bpti" 100.00 58 100.00 100.00 1.23e-33 PDB 1CO7 "R117h Mutant Rat Anionic Trypsin Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" 100.00 99 100.00 100.00 1.98e-34 PDB 1D0D "Crystal Structure Of Tick Anticoagulant Protein Complexed With Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 1EAW "Crystal Structure Of The Mtsp1 (matriptase)-bpti (aprotinin) Complex" 100.00 58 100.00 100.00 1.23e-33 PDB 1F5R "Rat Trypsinogen Mutant Complexed With Bovine Pancreatic Trypsin Inhibitor" 100.00 65 100.00 100.00 1.18e-33 PDB 1F7Z "Rat Trypsinogen K15a Complexed With Bovine Pancreatic Trypsin Inhibitor" 100.00 65 100.00 100.00 1.18e-33 PDB 1FAN "Crevice-Forming Mutants In The Rigid Core Of Bovine Pancreatic Trypsin Inhibitor: Crystal Structures Of F22a, Y23a, N43g, And F" 100.00 58 98.28 98.28 1.28e-32 PDB 1FY8 "Crystal Structure Of The Deltaile16val17 Rat Anionic Trypsinogen-Bpti Complex" 100.00 58 100.00 100.00 1.23e-33 PDB 1JV8 "Nmr Structure Of Bpti Mutant G37a" 100.00 58 98.28 98.28 4.98e-33 PDB 1JV9 "Nmr Structure Of Bpti Mutant G37a" 100.00 58 98.28 98.28 4.98e-33 PDB 1MTN "Bovine Alpha-Chymotrypsin:bpti Crystallization" 100.00 58 100.00 100.00 1.23e-33 PDB 1NAG "Crevice-forming Mutants In The Rigid Core Of Bovine Pancreatic Trypsin Inhibitor: Crystal Structures Of F22a, Y23a, N43g, And F" 100.00 58 98.28 98.28 9.98e-33 PDB 1OA5 "The Solution Structure Of Bovine Pancreatic Trypsin Inhibitor At High Pressure" 100.00 58 100.00 100.00 1.23e-33 PDB 1OA6 "The Solution Structure Of Bovine Pancreatic Trypsin Inhibitor At High Pressure" 100.00 58 100.00 100.00 1.23e-33 PDB 1PIT "Determination Of A High-Quality Nuclear Magnetic Resonance Solution Structure Of The Bovine Pancreatic Trypsin Inhibitor And Co" 98.28 58 100.00 100.00 5.99e-33 PDB 1TPA "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" 100.00 58 100.00 100.00 1.23e-33 PDB 1UUA "Solution Structure Of A Truncated Bovine Pancreatic Trypsin Inhibitor, 3-58 Bpti" 96.55 56 100.00 100.00 4.65e-32 PDB 1YKT "TrypsinBPTI COMPLEX MUTANT" 96.55 56 100.00 100.00 2.82e-32 PDB 2FI4 "Crystal Structure Of A Bpti Variant (Cys14->ser) In Complex With Trypsin" 100.00 58 98.28 98.28 9.05e-33 PDB 2FI5 "Crystal Structure Of A Bpti Variant (Cys38->ser) In Complex With Trypsin" 100.00 58 98.28 98.28 9.05e-33 PDB 2FTL "Crystal Structure Of Trypsin Complexed With Bpti At 100k" 100.00 58 100.00 100.00 1.23e-33 PDB 2FTM "Crystal Structure Of Trypsin Complexed With The Bpti Variant (Tyr35- >gly)" 100.00 58 98.28 98.28 2.43e-32 PDB 2HEX "Decamers Observed In The Crystals Of Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 2IJO "Crystal Structure Of The West Nile Virus Ns2b-Ns3 Protease Complexed With Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 2KAI "Refined 2.5 Angstroms X-Ray Crystal Structure Of The Complex Formed By Porcine Kallikrein A And The Bovine Pancreatic Trypsin I" 100.00 58 100.00 100.00 1.23e-33 PDB 2PTC "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" 100.00 58 100.00 100.00 1.23e-33 PDB 2R9P "Human Mesotrypsin Complexed With Bovine Pancreatic Trypsin Inhibitor(Bpti)" 100.00 58 100.00 100.00 1.23e-33 PDB 2RA3 "Human Cationic Trypsin Complexed With Bovine Pancreatic Trypsin Inhibitor (bpti)" 100.00 58 100.00 100.00 1.23e-33 PDB 2TGP "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" 100.00 58 100.00 100.00 1.23e-33 PDB 2TPI "On The Disordered Activation Domain In Trypsinogen. Chemical Labelling And Low-Temperature Crystallography" 100.00 58 100.00 100.00 1.23e-33 PDB 3BTK "The Crystal Structures Of The Complexes Between Bovine Beta- Trypsin And Ten P1 Variants Of Bpti" 100.00 58 100.00 100.00 1.23e-33 PDB 3FP6 "Anionic Trypsin In Complex With Bovine Pancreatic Trypsin Inhibitor (Bpti) Determined To The 1.49 A Resolution Limit" 100.00 58 100.00 100.00 1.23e-33 PDB 3FP7 "Anionic Trypsin Variant S195a In Complex With Bovine Pancreatic Trypsin Inhibitor (Bpti) Cleaved At The Scissile Bond (Lys15-Al" 74.14 43 100.00 100.00 2.29e-21 PDB 3FP8 "Anionic Trypsin Variant S195a In Complex With Bovine Pancreatic Trypsin Inhibitor (Bpti) Determined To The 1.46 A Resolution Li" 100.00 58 100.00 100.00 1.23e-33 PDB 3GYM "Structure Of Prostasin In Complex With Aprotinin" 100.00 58 100.00 100.00 1.23e-33 PDB 3LDI "Crystal Structure Of Aprotinin In Complex With Sucrose Octasulfate: Unusual Interactions And Implication For Heparin Binding" 100.00 58 100.00 100.00 1.23e-33 PDB 3LDJ "Crystal Structure Of Aprotinin In Complex With Sucrose Octasulfate: Unusual Interactions And Implication For Heparin Binding" 100.00 58 100.00 100.00 1.23e-33 PDB 3LDM "Crystal Structure Of Aprotinin In Complex With Sucrose Octasulfate: Unusual Interactions And Implication For Heparin Binding" 100.00 58 100.00 100.00 1.23e-33 PDB 3OTJ "A Crystal Structure Of Trypsin Complexed With Bpti (Bovine Pancreatic Trypsin Inhibitor) By X-RayNEUTRON JOINT REFINEMENT" 98.28 58 100.00 100.00 5.99e-33 PDB 3TGI "Wild-Type Rat Anionic Trypsin Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" 100.00 65 100.00 100.00 1.18e-33 PDB 3TGJ "S195a Trypsinogen Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" 100.00 65 100.00 100.00 1.18e-33 PDB 3TGK "Trypsinogen Mutant D194n And Deletion Of Ile 16-Val 17 Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" 100.00 65 100.00 100.00 1.18e-33 PDB 3TPI "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" 100.00 58 100.00 100.00 1.23e-33 PDB 3U1J "Aprotinin Bound To Dengue Virus Protease" 100.00 58 100.00 100.00 1.23e-33 PDB 4BNR "Extremely Stable Complex Of Crayfish Trypsin With Bovine Trypsin Inhibitor" 100.00 100 100.00 100.00 1.77e-34 PDB 4DG4 "Human Mesotrypsin-s39y Complexed With Bovine Pancreatic Trypsin Inhibitor (bpti)" 100.00 58 100.00 100.00 1.23e-33 PDB 4PTI "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" 100.00 58 100.00 100.00 1.23e-33 PDB 4TPI "The Refined 2.2-angstroms (0.22-nm) X-ray Crystal Structure Of The Ternary Complex Formed By Bovine Trypsinogen, Valine-valine " 100.00 58 98.28 100.00 3.60e-33 PDB 4WWY "Human Cationic Trypsin G193r Mutant In Complex With Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 4WXV "Human Cationic Trypsin K97d Mutant In Complex With Bovine Pancreatic Trypsin Inhibitor (bpti)" 94.83 55 100.00 100.00 1.64e-31 PDB 4Y0Z "Trypsin In Complex With With Bpti Mutant Aminobutyric Acid" 100.00 58 98.28 98.28 7.21e-33 PDB 4Y10 "Trypsin In Complex With With Bpti Mutant (2s)-2-amino-4,4- Difluorobutanoic Acid" 100.00 58 98.28 98.28 7.21e-33 PDB 4Y11 "Trypsin In Complex With With Bpti Mutant (2s)-2-amino-4,4,4- Trifluorobutanoic Acid" 100.00 58 98.28 98.28 7.21e-33 PDB 5PTI "Structure Of Bovine Pancreatic Trypsin Inhibitor. Results Of Joint Neutron And X-Ray Refinement Of Crystal Form Ii" 98.28 58 100.00 100.00 5.99e-33 PDB 6PTI "Structure Of Form Iii Crystals Of Bovine Pancreatic Trypsin Inhibitor" 100.00 58 100.00 100.00 1.23e-33 PDB 8PTI "Crystal Structure Of A Y35g Mutant Of Bovine Pancreatic Trypsin Inhibitor" 100.00 58 98.28 98.28 2.43e-32 PDB 9PTI "Basic Pancreatic Trypsin Inhibitor (met 52 Oxidized)" 100.00 58 98.28 98.28 1.37e-32 EMBL CAA27062 "unnamed protein product [Bos taurus]" 100.00 89 100.00 100.00 1.32e-33 EMBL CAA27063 "unnamed protein product [Bos taurus]" 100.00 58 100.00 100.00 1.23e-33 EMBL CAA28371 "unnamed protein product [synthetic construct]" 100.00 59 100.00 100.00 1.00e-33 EMBL CAA28886 "trypsin ihibitor precursor [Bos taurus]" 100.00 92 100.00 100.00 2.19e-34 EMBL CAA37967 "aprotinin [synthetic construct]" 100.00 59 100.00 100.00 1.28e-33 GB AAA72535 "alkaline phosphatase/pancreatic trypsin inhibitor precursor [synthetic construct]" 100.00 79 98.28 100.00 5.32e-34 GB AAB25189 "major cationic kallikrein inhibitor [cattle, posterior pituitary gland, Peptide, 58 aa]" 100.00 58 100.00 100.00 1.23e-33 GB AAD13685 "trypsin inhibitor [Bos taurus]" 100.00 100 100.00 100.00 1.77e-34 GB ABX57797 "aprotinin precursor [Plastid transformation vector pAPR20]" 100.00 104 100.00 100.00 6.00e-35 GB ABX57799 "aprotinin precursor [Plastid transformation vector pAPR21]" 100.00 100 100.00 100.00 8.29e-35 PRF 1405218A "aprotinin analog" 98.28 57 100.00 100.00 5.03e-33 PRF 1405218D "aprotinin analog" 100.00 59 100.00 100.00 1.03e-33 PRF 1510193A BPTI 100.00 100 98.28 100.00 7.33e-34 PRF 681071A "inhibitor,basic pancreatic trypsin" 100.00 58 100.00 100.00 1.23e-33 SP P00974 "RecName: Full=Pancreatic trypsin inhibitor; AltName: Full=Aprotinin; AltName: Full=Basic protease inhibitor; Short=BPI; Short=B" 100.00 100 100.00 100.00 1.77e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $basic_pancreatic_trypsin_inhibitor cow 9913 Eukaryota Metazoa Bos taurus 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 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 4.6 . na temperature 297 . 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 TSP 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 '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 . 11 THR HA H 4.53 . 1 2 . 11 THR HB H 4.04 . 1 3 . 11 THR HG2 H 1.39 . 1 4 . 16 ALA HB H 1.19 . 1 5 . 18 ILE HA H 4.19 . 1 6 . 18 ILE HB H 1.87 . 1 7 . 18 ILE HG12 H 1.07 . 1 8 . 18 ILE HG13 H 1.07 . 1 9 . 18 ILE HG2 H .97 . 1 10 . 18 ILE HD1 H .68 . 1 11 . 19 ILE HA H 4.3 . 1 12 . 19 ILE HB H 1.96 . 1 13 . 19 ILE HG12 H 1.46 . 1 14 . 19 ILE HG13 H 1.46 . 1 15 . 19 ILE HG2 H .73 . 1 16 . 19 ILE HD1 H .68 . 1 17 . 21 TYR HA H 5.7 . 1 18 . 21 TYR HB2 H 2.7 . 1 19 . 21 TYR HB3 H 2.7 . 1 20 . 22 PHE HA H 5.29 . 1 21 . 22 PHE HB2 H 2.81 . 2 22 . 22 PHE HB3 H 2.92 . 2 23 . 23 TYR HA H 4.31 . 1 24 . 23 TYR HB2 H 2.72 . 2 25 . 23 TYR HB3 H 3.45 . 2 26 . 24 ASN HA H 4.6 . 1 27 . 24 ASN HB2 H 2.18 . 2 28 . 24 ASN HB3 H 2.85 . 2 29 . 25 ALA HA H 3.76 . 1 30 . 25 ALA HB H 1.57 . 1 31 . 27 ALA HB H 1.19 . 1 32 . 28 GLY HA2 H 3.61 . 2 33 . 28 GLY HA3 H 3.91 . 2 34 . 30 CYS HA H 5.63 . 1 35 . 30 CYS HB2 H 2.67 . 2 36 . 30 CYS HB3 H 3.69 . 2 37 . 31 GLN HA H 4.82 . 1 38 . 31 GLN HB2 H 1.72 . 2 39 . 31 GLN HB3 H 2.15 . 2 40 . 31 GLN HG2 H 1.83 . 2 41 . 31 GLN HG3 H 2.02 . 2 42 . 32 THR HA H 5.28 . 1 43 . 32 THR HB H 4.04 . 1 44 . 32 THR HG2 H .59 . 1 45 . 33 PHE HA H 4.86 . 1 46 . 33 PHE HB2 H 2.98 . 2 47 . 33 PHE HB3 H 3.11 . 2 48 . 34 VAL HA H 3.92 . 1 49 . 34 VAL HB H 1.95 . 1 50 . 34 VAL HG1 H .81 . 2 51 . 34 VAL HG2 H .71 . 2 52 . 35 TYR HA H 4.89 . 1 53 . 35 TYR HB2 H 2.52 . 2 54 . 35 TYR HB3 H 2.69 . 2 55 . 36 GLY HA2 H 3.25 . 2 56 . 36 GLY HA3 H 4.35 . 2 57 . 40 ALA HA H 4.09 . 1 58 . 40 ALA HB H 1.21 . 1 59 . 43 ASN HA H 5.09 . 1 60 . 43 ASN HB2 H 3.39 . 2 61 . 43 ASN HB3 H 3.31 . 2 62 . 44 ASN HA H 4.94 . 1 63 . 44 ASN HB2 H 2.51 . 2 64 . 44 ASN HB3 H 2.79 . 2 65 . 45 PHE HA H 5.12 . 1 66 . 45 PHE HB2 H 2.79 . 2 67 . 45 PHE HB3 H 3.42 . 2 68 . 47 SER HA H 4.51 . 1 69 . 47 SER HB2 H 3.84 . 2 70 . 47 SER HB3 H 4.08 . 2 71 . 48 ALA HA H 3.14 . 1 72 . 48 ALA HB H 1.06 . 1 73 . 52 MET HA H 4.17 . 1 74 . 52 MET HB2 H 2 . 2 75 . 52 MET HB3 H 2.07 . 2 76 . 52 MET HG2 H 2.7 . 1 77 . 52 MET HG3 H 2.7 . 1 78 . 54 THR HA H 4.07 . 1 79 . 54 THR HB H 3.95 . 1 80 . 54 THR HG2 H 1.61 . 1 81 . 56 GLY HA2 H 3.8 . 2 82 . 56 GLY HA3 H 3.96 . 2 83 . 57 GLY HA2 H 3.8 . 2 84 . 57 GLY HA3 H 3.96 . 2 85 . 58 ALA HA H 4.01 . 1 86 . 58 ALA HB H 1.31 . 1 stop_ save_