data_1814 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Calorimetric and Spectroscopic Examination of the Solution Phase Structures of Prekallikrein Binding Domain Peptides of High Molecular Weight Kininogen ; _BMRB_accession_number 1814 _BMRB_flat_file_name bmr1814.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 You Jun-ling . . 2 Scarsdale J. Neel . 3 Harris Robert B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 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 ; You, Jun-ling, Scarsdale, J. Neel, Harris, Robert B., "Calorimetric and Spectroscopic Examination of the Solution Phase Structures of Prekallikrein Binding Domain Peptides of High Molecular Weight Kininogen," J. Protein Chem. 10 (3), 301-311 (1991). ; _Citation_title ; Calorimetric and Spectroscopic Examination of the Solution Phase Structures of Prekallikrein Binding Domain Peptides of High Molecular Weight Kininogen ; _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 You Jun-ling . . 2 Scarsdale J. Neel . 3 Harris Robert B. . stop_ _Journal_abbreviation 'J. Protein Chem.' _Journal_volume 10 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 301 _Page_last 311 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_kininogen _Saveframe_category molecular_system _Mol_system_name kininogen _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label kininogen $kininogen stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_kininogen _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common kininogen _Name_variant 'pre-kallikrein binding domain residues 576-595' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; DPNGLSFNPISDFPDTTSPK ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PRO 3 ASN 4 GLY 5 LEU 6 SER 7 PHE 8 ASN 9 PRO 10 ILE 11 SER 12 ASP 13 PHE 14 PRO 15 ASP 16 THR 17 THR 18 SER 19 PRO 20 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-24 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 1588 kininogen 100.00 27 100.00 100.00 9.50e-04 BMRB 1589 kininogen 100.00 31 100.00 100.00 1.09e-03 BMRB 1815 kininogen 100.00 20 100.00 100.00 1.11e-03 DBJ BAG64734 "unnamed protein product [Homo sapiens]" 100.00 644 100.00 100.00 1.69e-03 GB AAB59550 "kininogen [Homo sapiens]" 100.00 644 100.00 100.00 1.66e-03 GB EAW78180 "kininogen 1, isoform CRA_b [Homo sapiens]" 100.00 644 100.00 100.00 1.69e-03 PRF 1312232A "kininogen L,high MW" 100.00 267 100.00 100.00 8.98e-04 REF NP_001095886 "kininogen-1 isoform 1 precursor [Homo sapiens]" 100.00 644 100.00 100.00 1.66e-03 REF XP_004038217 "PREDICTED: kininogen-1 [Gorilla gorilla gorilla]" 100.00 644 100.00 100.00 1.83e-03 REF XP_009237905 "PREDICTED: LOW QUALITY PROTEIN: kininogen-1-like, partial [Pongo abelii]" 100.00 333 100.00 100.00 1.36e-03 REF XP_011892291 "PREDICTED: kininogen-1 isoform X1 [Cercocebus atys]" 100.00 644 100.00 100.00 1.66e-03 REF XP_011892292 "PREDICTED: kininogen-1 isoform X2 [Cercocebus atys]" 100.00 608 100.00 100.00 1.51e-03 SP P01042 "RecName: Full=Kininogen-1; AltName: Full=Alpha-2-thiol proteinase inhibitor; AltName: Full=Fitzgerald factor; AltName: Full=Hig" 100.00 644 100.00 100.00 1.66e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $kininogen Human 9606 Eukaryota Metazoa Homo sapiens 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 $kininogen '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 5.7 . na temperature 298 . 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 H2O/HDO H . . ppm 3.4 . . . . . $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 kininogen _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 . 1 ASP H H 8.03 . 1 2 . 1 ASP HA H 4.61 . 1 3 . 1 ASP HB2 H 2.73 . 1 4 . 1 ASP HB3 H 2.73 . 1 5 . 2 PRO HA H 4.4 . 1 6 . 2 PRO HB2 H 2.07 . 1 7 . 2 PRO HB3 H 2.07 . 1 8 . 3 ASN H H 8.56 . 1 9 . 3 ASN HA H 4.61 . 1 10 . 3 ASN HB2 H 2.65 . 2 11 . 3 ASN HB3 H 2.49 . 2 12 . 4 GLY H H 8.04 . 1 13 . 4 GLY HA2 H 3.74 . 2 14 . 4 GLY HA3 H 4.5 . 2 15 . 5 LEU H H 7.92 . 1 16 . 5 LEU HA H 4.36 . 1 17 . 5 LEU HB2 H 1.45 . 1 18 . 5 LEU HB3 H 1.45 . 1 19 . 5 LEU HG H 1.8 . 1 20 . 5 LEU HD1 H .81 . 2 21 . 5 LEU HD2 H 1.13 . 2 22 . 6 SER H H 7.68 . 1 23 . 6 SER HA H 4.3 . 1 24 . 6 SER HB2 H 3.53 . 2 25 . 6 SER HB3 H 3.62 . 2 26 . 7 PHE H H 8.3 . 1 27 . 7 PHE HA H 4.46 . 1 28 . 7 PHE HB2 H 2.75 . 2 29 . 7 PHE HB3 H 2.99 . 2 30 . 8 ASN H H 8.18 . 1 31 . 8 ASN HA H 4.5 . 1 32 . 8 ASN HB2 H 2.44 . 2 33 . 8 ASN HB3 H 2.58 . 2 34 . 9 PRO HA H 4.39 . 1 35 . 9 PRO HB2 H 1.88 . 1 36 . 9 PRO HB3 H 1.88 . 1 37 . 9 PRO HD2 H 3.66 . 1 38 . 9 PRO HD3 H 3.66 . 1 39 . 10 ILE H H 7.89 . 1 40 . 10 ILE HA H 4.11 . 1 41 . 10 ILE HB H 1.8 . 1 42 . 10 ILE HG12 H 1.29 . 1 43 . 10 ILE HG13 H 1.29 . 1 44 . 10 ILE HG2 H .82 . 1 45 . 10 ILE HD1 H 1.13 . 1 46 . 11 SER H H 7.68 . 1 47 . 11 SER HA H 4.3 . 1 48 . 11 SER HB2 H 3.53 . 2 49 . 11 SER HB3 H 3.62 . 2 50 . 12 ASP H H 8.45 . 1 51 . 12 ASP HA H 4.8 . 1 52 . 12 ASP HB2 H 2.65 . 2 53 . 12 ASP HB3 H 2.39 . 2 54 . 13 PHE H H 7.76 . 1 55 . 13 PHE HA H 4.54 . 1 56 . 13 PHE HB2 H 2.79 . 2 57 . 13 PHE HB3 H 2.99 . 2 58 . 14 PRO HA H 4.4 . 1 59 . 14 PRO HB2 H 2.03 . 1 60 . 14 PRO HB3 H 2.03 . 1 61 . 15 ASP H H 8.34 . 1 62 . 15 ASP HA H 4.66 . 1 63 . 15 ASP HB2 H 2.51 . 2 64 . 15 ASP HB3 H 2.83 . 2 65 . 16 THR H H 7.48 . 1 66 . 16 THR HA H 4.32 . 1 67 . 16 THR HB H 4.02 . 1 68 . 16 THR HG2 H 1.03 . 1 69 . 17 THR H H 7.71 . 1 70 . 17 THR HA H 4.26 . 1 71 . 17 THR HB H 4 . 1 72 . 17 THR HG2 H 1.06 . 1 73 . 18 SER H H 8.98 . 1 74 . 18 SER HA H 4.63 . 1 75 . 18 SER HB2 H 3.62 . 1 76 . 18 SER HB3 H 3.62 . 1 77 . 19 PRO HA H 4.96 . 1 78 . 19 PRO HB2 H 1.26 . 1 79 . 19 PRO HB3 H 1.26 . 1 80 . 19 PRO HD2 H 4.01 . 1 81 . 19 PRO HD3 H 4.01 . 1 82 . 20 LYS H H 8.22 . 1 83 . 20 LYS HA H 4.2 . 1 84 . 20 LYS HB2 H 1.56 . 2 85 . 20 LYS HB3 H 1.7 . 2 stop_ save_