data_1442 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 2D 1H NMR Studies of Monomeric Insulin ; _BMRB_accession_number 1442 _BMRB_flat_file_name bmr1442.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 Higgins Kerry A. . 2 Craik David J. . 3 Hall Jon G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 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 ; Higgins, Kerry A., Craik, David J., Hall, Jon G., "2D 1H NMR Studies of Monomeric Insulin," Biochem. Int. 22 (4), 627-637 (1990). ; _Citation_title '2D 1H NMR Studies of Monomeric Insulin' _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 Higgins Kerry A. . 2 Craik David J. . 3 Hall Jon G. . stop_ _Journal_abbreviation 'Biochem. Int.' _Journal_volume 22 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 627 _Page_last 637 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_insulin_A_chain _Saveframe_category molecular_system _Mol_system_name 'insulin A chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'insulin A chain' $insulin_A_chain stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_insulin_A_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'insulin A chain' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIVEQCCASVCSLYQLENYC N ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 VAL 4 GLU 5 GLN 6 CYS 7 CYS 8 ALA 9 SER 10 VAL 11 CYS 12 SER 13 LEU 14 TYR 15 GLN 16 LEU 17 GLU 18 ASN 19 TYR 20 CYS 21 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 1443 "insulin A chain" 100.00 21 100.00 100.00 1.67e-04 PDB 1APH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 21 100.00 100.00 1.67e-04 PDB 1BPH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 21 100.00 100.00 1.67e-04 PDB 1CPH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 21 100.00 100.00 1.67e-04 PDB 1DPH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 21 100.00 100.00 1.67e-04 PDB 1PID "Bovine Despentapeptide Insulin" 100.00 21 100.00 100.00 1.67e-04 PDB 2A3G "The Structure Of T6 Bovine Insulin" 100.00 21 100.00 100.00 1.67e-04 PDB 2BN1 "Insulin After A High Dose X-ray Burn" 100.00 21 100.00 100.00 1.67e-04 PDB 2INS "The Structure Of Des-Phe B1 Bovine Insulin" 100.00 21 100.00 100.00 1.67e-04 PDB 2ZP6 "Crystal Structure Of Bovine Insulin (Hexameric Form)" 100.00 21 100.00 100.00 1.67e-04 PDB 3W14 "Insulin Receptor Ectodomain Construct Comprising Domains L1,cr,l2, Fniii-1 And Alphact Peptide In Complex With Bovine Insulin A" 100.00 21 100.00 100.00 1.67e-04 PDB 4E7T "The Structure Of T6 Bovine Insulin" 100.00 21 100.00 100.00 1.67e-04 PDB 4E7U "The Structure Of T3r3 Bovine Insulin" 100.00 21 100.00 100.00 1.67e-04 PDB 4E7V "The Structure Of R6 Bovine Insulin" 100.00 21 100.00 100.00 1.67e-04 PDB 4I5Y "Insulin Protein Crystallization Via Langmuir-blodgett" 100.00 21 100.00 100.00 1.67e-04 PDB 4I5Z "Insulin Protein Crystallization Via Langmuir-blodgett" 100.00 21 100.00 100.00 1.67e-04 PDB 4IDW "Polycrystalline T6 Bovine Insulin: Anisotropic Lattice Evolution And Novel Structure Refinement Strategy" 100.00 21 100.00 100.00 1.67e-04 PDB 4IHN "High Resolution Insulin By Langmuir-blodgett Modified Hanging Drop Vapour Diffusion" 100.00 21 100.00 100.00 1.67e-04 PDB 4M4F "Radiation Damage Study Of Cu T6-insulin - 0.01 Mgy" 100.00 21 100.00 100.00 1.67e-04 PDB 4M4H "Radiation Damage Study Of Cu T6-insulin - 0.06 Mgy" 100.00 21 100.00 100.00 1.67e-04 PDB 4M4I "Radiation Damage Study Of Cu T6-insulin - 0.12 Mgy" 100.00 21 100.00 100.00 1.67e-04 PDB 4M4J "Radiation Damage Study Of Cu T6-insulin - 0.30 Mgy" 100.00 21 100.00 100.00 1.67e-04 PDB 4M4L "The Structure Of Cu T6 Bovine Insulin" 100.00 21 100.00 100.00 1.67e-04 PDB 4M4M "The Structure Of Ni T6 Bovine Insulin" 100.00 21 100.00 100.00 1.67e-04 DBJ BAE80772 "proinsulin [Bubalus bubalis]" 100.00 81 100.00 100.00 6.82e-05 GB AAA30722 "preproinsulin [Bos taurus]" 100.00 105 100.00 100.00 3.46e-05 GB AAI42035 "INS protein [Bos taurus]" 100.00 105 100.00 100.00 3.89e-05 GB ACD35246 "insulin [Bos taurus]" 100.00 105 100.00 100.00 3.89e-05 GB AFO70114 "proinsulin, partial [Bos taurus]" 100.00 81 100.00 100.00 6.82e-05 PIR A59151 "insulin precursor - jack bean (fragments)" 100.00 51 100.00 100.00 1.21e-04 PRF 550085A insulin 100.00 51 100.00 100.00 1.21e-04 PRF 721138A insulin 100.00 51 100.00 100.00 1.17e-04 REF NP_001172055 "insulin preproprotein [Bos taurus]" 100.00 105 100.00 100.00 3.89e-05 REF NP_776351 "insulin preproprotein [Bos taurus]" 100.00 105 100.00 100.00 3.89e-05 REF XP_005903567 "PREDICTED: insulin [Bos mutus]" 100.00 114 100.00 100.00 2.62e-05 REF XP_006051533 "PREDICTED: insulin isoform X1 [Bubalus bubalis]" 100.00 105 100.00 100.00 3.93e-05 REF XP_006051534 "PREDICTED: insulin isoform X2 [Bubalus bubalis]" 100.00 105 100.00 100.00 3.93e-05 SP P01317 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 105 100.00 100.00 3.46e-05 SP P01320 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain" 100.00 51 100.00 100.00 1.17e-04 TPG DAA13523 "TPA: proinsulin precursor [Bos taurus]" 100.00 105 100.00 100.00 3.89e-05 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 _Tissue $insulin_A_chain cow 9909 Eukaryota Metazoa Bos primigenius generic 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 $insulin_A_chain '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 2.6 . 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 DSS 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 'insulin A chain' _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 GLY HA2 H 4.25 . 2 2 . 1 GLY HA3 H 4.16 . 2 3 . 2 ILE H H 8.55 . 1 4 . 2 ILE HA H 4.04 . 1 5 . 2 ILE HB H 1.8 . 1 6 . 2 ILE HG12 H 1.32 . 1 7 . 2 ILE HG13 H 1.32 . 1 8 . 2 ILE HG2 H 1.05 . 1 9 . 2 ILE HD1 H .72 . 1 10 . 3 VAL H H 8.18 . 1 11 . 3 VAL HA H 3.68 . 1 12 . 3 VAL HB H 2.1 . 1 13 . 3 VAL HG1 H 1.06 . 1 14 . 3 VAL HG2 H 1.06 . 1 15 . 4 GLU H H 8.27 . 1 16 . 4 GLU HA H 4.32 . 1 17 . 4 GLU HB2 H 2.14 . 2 18 . 4 GLU HB3 H 2.19 . 2 19 . 4 GLU HG2 H 2.56 . 1 20 . 4 GLU HG3 H 2.56 . 1 21 . 5 GLN H H 8.26 . 1 22 . 5 GLN HA H 4.14 . 1 23 . 5 GLN HB2 H 2.32 . 1 24 . 5 GLN HB3 H 2.32 . 1 25 . 5 GLN HG2 H 2.48 . 1 26 . 5 GLN HG3 H 2.48 . 1 27 . 5 GLN HE21 H 6.68 . 2 28 . 5 GLN HE22 H 7.57 . 2 29 . 6 CYS H H 8.78 . 1 30 . 6 CYS HA H 4.92 . 1 31 . 7 CYS HA H 5.21 . 1 32 . 7 CYS HB2 H 3.15 . 1 33 . 7 CYS HB3 H 3.15 . 1 34 . 8 ALA H H 8.17 . 1 35 . 8 ALA HA H 4.4 . 1 36 . 9 SER H H 8.6 . 1 37 . 9 SER HA H 4.78 . 1 38 . 9 SER HB2 H 4.08 . 2 39 . 9 SER HB3 H 4.22 . 2 40 . 10 VAL H H 7.95 . 1 41 . 10 VAL HA H 4.61 . 1 42 . 10 VAL HB H 1.96 . 1 43 . 10 VAL HG1 H .81 . 1 44 . 10 VAL HG2 H .81 . 1 45 . 11 CYS H H 7.4 . 1 46 . 11 CYS HA H 5.03 . 1 47 . 11 CYS HB2 H 3.08 . 1 48 . 11 CYS HB3 H 3.08 . 1 49 . 12 SER H H 8.6 . 1 50 . 12 SER HA H 4.72 . 1 51 . 12 SER HB2 H 3.97 . 2 52 . 12 SER HB3 H 4.36 . 2 53 . 13 LEU H H 8.15 . 1 54 . 13 LEU HA H 4.13 . 1 55 . 13 LEU HB2 H 2.14 . 1 56 . 13 LEU HB3 H 2.14 . 1 57 . 14 TYR H H 8.42 . 1 58 . 14 TYR HA H 4.32 . 1 59 . 14 TYR HB2 H 3.09 . 1 60 . 14 TYR HB3 H 3.09 . 1 61 . 14 TYR HD1 H 7.16 . 1 62 . 14 TYR HD2 H 7.16 . 1 63 . 14 TYR HE1 H 6.87 . 1 64 . 14 TYR HE2 H 6.87 . 1 65 . 15 GLN H H 7.62 . 1 66 . 15 GLN HA H 4.04 . 1 67 . 15 GLN HB2 H 2.09 . 1 68 . 15 GLN HB3 H 2.09 . 1 69 . 15 GLN HG2 H 2.46 . 2 70 . 15 GLN HG3 H 2.34 . 2 71 . 15 GLN HE21 H 7.03 . 2 72 . 15 GLN HE22 H 7.58 . 2 73 . 16 LEU H H 8.09 . 1 74 . 16 LEU HA H 4.32 . 1 75 . 16 LEU HB2 H 1.76 . 1 76 . 16 LEU HB3 H 1.76 . 1 77 . 16 LEU HG H 1.87 . 1 78 . 16 LEU HD1 H .98 . 1 79 . 16 LEU HD2 H .98 . 1 80 . 17 GLU H H 8.27 . 1 81 . 17 GLU HA H 4.32 . 1 82 . 17 GLU HB2 H 2.16 . 1 83 . 17 GLU HB3 H 2.16 . 1 84 . 17 GLU HG2 H 2.22 . 1 85 . 17 GLU HG3 H 2.22 . 1 86 . 18 ASN H H 7.54 . 1 87 . 18 ASN HA H 4.5 . 1 88 . 18 ASN HB2 H 2.56 . 2 89 . 18 ASN HB3 H 2.65 . 2 90 . 18 ASN HD21 H 6.41 . 2 91 . 18 ASN HD22 H 7.25 . 2 92 . 19 TYR H H 8.07 . 1 93 . 19 TYR HA H 4.06 . 1 94 . 19 TYR HB2 H 3.48 . 2 95 . 19 TYR HB3 H 3.16 . 2 96 . 19 TYR HD1 H 7.4 . 1 97 . 19 TYR HD2 H 7.4 . 1 98 . 19 TYR HE1 H 6.87 . 1 99 . 19 TYR HE2 H 6.87 . 1 100 . 20 CYS H H 7.56 . 1 101 . 20 CYS HA H 4.88 . 1 102 . 20 CYS HB2 H 2.89 . 2 103 . 20 CYS HB3 H 3.26 . 2 104 . 21 ASN H H 8.12 . 1 105 . 21 ASN HA H 4.83 . 1 106 . 21 ASN HB2 H 2.89 . 2 107 . 21 ASN HB3 H 2.99 . 2 108 . 21 ASN HD21 H 6.98 . 2 109 . 21 ASN HD22 H 7.54 . 2 stop_ save_