data_2457 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Preliminary Structural Comparison of the Proteinase Isoinhibitors IIA and IIB from Bull Seminal Plasma Based on Individual Assignments of the 1H Nuclear Magnetic Resonance Spectra by Two-dimensional Nuclear Magnetic Resonance at 500 MHz ; _BMRB_accession_number 2457 _BMRB_flat_file_name bmr2457.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 Strop Petr . . 2 Cechova Dana . . 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" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Strop, Petr, Cechova, Dana, Wuthrich, Kurt, "Preliminary Structural Comparison of the Proteinase Isoinhibitors IIA and IIB from Bull Seminal Plasma Based on Individual Assignments of the 1H Nuclear Magnetic Resonance Spectra by Two-dimensional Nuclear Magnetic Resonance at 500 MHz," J. Mol. Biol. 166, 669-676 (1983). ; _Citation_title ; Preliminary Structural Comparison of the Proteinase Isoinhibitors IIA and IIB from Bull Seminal Plasma Based on Individual Assignments of the 1H Nuclear Magnetic Resonance Spectra by Two-dimensional Nuclear Magnetic Resonance at 500 MHz ; _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 Strop Petr . . 2 Cechova Dana . . 3 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 166 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 669 _Page_last 676 _Year 1983 _Details . save_ ################################## # Molecular system description # ################################## save_system_proteinase_inhibitor_IIB _Saveframe_category molecular_system _Mol_system_name 'proteinase inhibitor IIB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'proteinase inhibitor IIB' $proteinase_inhibitor_IIB stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_proteinase_inhibitor_IIB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'proteinase inhibitor IIB' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; XLFQVDCXXXXXXXXXXXXX XXXXCXXXXXXXXXXXXXXX XXXXXXXXXNLXHR ; loop_ _Residue_seq_code _Residue_label 1 X 2 LEU 3 PHE 4 GLN 5 VAL 6 ASP 7 CYS 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 X 24 X 25 CYS 26 X 27 X 28 X 29 X 30 X 31 X 32 X 33 X 34 X 35 X 36 X 37 X 38 X 39 X 40 X 41 X 42 X 43 X 44 X 45 X 46 X 47 X 48 X 49 X 50 ASN 51 LEU 52 X 53 HIS 54 ARG stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2001-05-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Fraction $proteinase_inhibitor_IIB cow . . . Bos primigenius generic 'seminal plasma' 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 $proteinase_inhibitor_IIB '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_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.9 . na temperature 318 . 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 'proteinase inhibitor IIB' _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 . 2 LEU HA H 4.06 . 1 2 . 2 LEU HB2 H 1.73 . 1 3 . 2 LEU HB3 H 1.73 . 1 4 . 2 LEU HG H 1.65 . 1 5 . 2 LEU HD1 H .95 . 1 6 . 2 LEU HD2 H .95 . 1 7 . 3 PHE H H 8.27 . 1 8 . 3 PHE HA H 4.35 . 1 9 . 3 PHE HB2 H 3.19 . 2 10 . 3 PHE HB3 H 3.29 . 2 11 . 3 PHE HD1 H 7.39 . 1 12 . 3 PHE HD2 H 7.39 . 1 13 . 3 PHE HE1 H 7.385 . 1 14 . 3 PHE HE2 H 7.385 . 1 15 . 3 PHE HZ H 7.385 . 1 16 . 4 GLN H H 8.37 . 1 17 . 4 GLN HA H 4.43 . 1 18 . 4 GLN HB2 H 1.96 . 2 19 . 4 GLN HB3 H 2.09 . 2 20 . 4 GLN HG2 H 2.36 . 1 21 . 4 GLN HG3 H 2.36 . 1 22 . 5 VAL H H 8.21 . 1 23 . 5 VAL HA H 4.15 . 1 24 . 5 VAL HB H 2.16 . 1 25 . 5 VAL HG1 H 1.05 . 1 26 . 5 VAL HG2 H 1.05 . 1 27 . 6 ASP H H 8.63 . 1 28 . 6 ASP HA H 4.77 . 1 29 . 6 ASP HB2 H 2.68 . 2 30 . 6 ASP HB3 H 2.91 . 2 31 . 7 CYS H H 8.59 . 1 32 . 7 CYS HA H 5.16 . 1 33 . 7 CYS HB2 H 3.46 . 2 34 . 7 CYS HB3 H 2.75 . 2 35 . 25 CYS H H 8.25 . 1 36 . 25 CYS HA H 5.19 . 1 37 . 25 CYS HB2 H 1.84 . 2 38 . 25 CYS HB3 H 2.57 . 2 39 . 50 ASN H H 8.73 . 1 40 . 50 ASN HA H 5.07 . 1 41 . 50 ASN HB2 H 2.84 . 2 42 . 50 ASN HB3 H 2.89 . 2 43 . 51 LEU H H 8.96 . 1 44 . 51 LEU HA H 4.29 . 1 45 . 51 LEU HB2 H 1.21 . 2 46 . 51 LEU HB3 H 2.02 . 2 47 . 51 LEU HG H .95 . 1 48 . 51 LEU HD1 H .21 . 2 49 . 51 LEU HD2 H .63 . 2 50 . 53 HIS H H 7.05 . 1 51 . 53 HIS HA H 4.52 . 1 52 . 53 HIS HB2 H 3.21 . 2 53 . 53 HIS HB3 H 3.85 . 2 54 . 53 HIS HD2 H 7.11 . 1 55 . 53 HIS HE1 H 8.79 . 1 56 . 54 ARG H H 9.05 . 1 57 . 54 ARG HA H 3.84 . 1 58 . 54 ARG HB2 H 1.74 . 1 59 . 54 ARG HB3 H 1.74 . 1 stop_ save_