data_936 #Corrected using PDB structure: 2OMII # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.12 N/A N/A N/A N/A 0.00 # #bmr936.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr936.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.08 N/A N/A N/A N/A +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.784 N/A N/A N/A N/A 0.744 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.182 N/A N/A N/A N/A 0.224 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Two-dimensional NMR studies on des-pentapeptide-insulin Proton resonance assignments and secondary structure analysis ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boelens Rolf . . 2 Ganadu Maria Luisa . 3 Verheyden Patricia . . 4 Kaptein Robert . . stop_ _BMRB_accession_number 936 _BMRB_flat_file_name bmr936.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 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 ; Boelens, Rolf, Ganadu, Maria Luisa, Verheyden, Patricia, Kaptein, Robert, "Two-dimensional NMR studies on des-pentapeptide-insulin Proton resonance assignments and secondary structure analysis," Eur. J. Biochem. 191, 147-153 (1990). ; _Citation_title ; Two-dimensional NMR studies on des-pentapeptide-insulin Proton resonance assignments and secondary structure analysis ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boelens Rolf . . 2 Ganadu Maria Luisa . 3 Verheyden Patricia . . 4 Kaptein Robert . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 191 _Page_first 147 _Page_last 153 _Year 1990 save_ ################################## # Molecular system description # ################################## save_system_insulin_A_chain _Saveframe_category molecular_system _Mol_system_name 'insulin A chain' _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label 'insulin A chain' $insulin_A_chain stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1XDA "A Chain A, Structure Of Insulin" . PDB 2TCI "A Chain A, Mol_id: 1; Molecule: Thiocyanate Insulin; Chain: A, B, C, D" . PDB 3MTH "A Chain A, Mol_id: 1; Molecule: Methylparaben Insulin; Chain: A, B, C, D" . PDB 1TYL "A Chain A, Insulin (T3r3) (Ph 6.4, 0.75 M Nacl) Complexed With Two Zinc Ions And Tylenol (4'-Hydroxyacetanilide)" . PDB 1TYM "A Chain A, Insulin (T3r3) (Ph 5.6, 1.0 M Nacl) Complexed With Two Zinc Ions And Tylenol (4'-Hydroxyacetanilide)" . PDB 1ZNJ "C Chain C, Insulin, Monoclinic Crystal Form" . PDB 1QIZ "A Chain A, Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Resorcinol" . PDB 7INS "A Chain A, Insulin Complex With Clupeine Z, Meta-Cresol, And Zinc" . PDB 1IZB "A Chain A, Insulin Mutant With Glu B 13 Replaced By Gln And With Glu D 13 Replaced By Gln (E(B 13)q,E(D 13)q) Complex With Zinc" . PDB 1QIY "A Chain A, Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Phenol" . PDB 1MPJ "A Chain A, Mol_id: 1; Molecule: Phenol Insulin; Chain: A, B, C, D" . PDB 1LPH "C Chain C, Lys(B28)pro(B29)-Human Insulin" . PDB 1QJ0 "A Chain A, Human Insulin Hexamers With Chain B His Mutated To Tyr" . PDB 1WAV "A Chain A, Crystal Structure Of Form B Monoclinic Crystal Of Insulin" . PDB 1B9E "A Chain A, Human Insulin Mutant Serb9glu" . PDB 1IZA "A Chain A, Insulin Mutant With Glu B 13 Replaced By Gln And With Glu D 13 Replaced By Gln (E(B 13)q,E(D 13)q)" . PDB 1AI0 "A Chain A, R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" . PDB 1AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" . PDB 2AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" . PDB 3AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" . PDB 4AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" . PDB 5AIY "A Chain A, R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" . PDB 1A7F "A Chain A, Insulin Mutant B16 Glu, B24 Gly, Des-B30, Nmr, 20 Structures" . PDB 1BZV "A Chain A, [d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" . PDB 1HIQ "A Chain A, Insulin (Human) Mutant With Phe B 24 Replaced By Ser (F24s) (Nmr, Representative Plus 9 Structures)" . PDB 1HIS "A Chain A, Insulin (Human, Des-Pentapeptide (B 26 - B 30)) (Nmr, Representative Plus 14 Structures)" . PDB 1HIT "A Chain A, Insulin (Human) Mutant With Phe B 24 Replaced By Gly (F24g) (Nmr, Representative Plus 8 Structures)" . PDB 1HLS "A Chain A, Nmr Structure Of The Human Insulin-His(B16)" . PDB 1HUI "A Chain A, Insulin Mutant (B1, B10, B16, B27)glu, Des-B30, Nmr, 25 Structures" . PDB 1EFE "A Chain A, An Active Mini-Proinsulin, M2pi" . PDB 1ZEI "A Chain A, Cross-Linked B28 Asp Insulin" . PDB 1SJU "Mini-Proinsulin, Single Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp And Peptide Bond Between Lys B 29 And Gly A 1, Nmr, 20 Structures" . PDB 6INS "E Chain E, Insulin (Peptide-Linked, 29b - 1a, Des-30b)" . PDB 2HIU "A Chain A, Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc-Free, 10 Structures" . PDB 1XGL "A Chain A, Human Insulin Disulfide Isomer, Nmr, 10 Structures" . PDB 1VKS "A Chain A, Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28-Lys, Lys-B29-Pro, 10 Structures" . PDB 1SJT "A Chain A, Mini-Proinsulin, Two Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp, Nmr, 20 Structures" . PDB 1MHJ "A Chain A, Mol_id: 1; Molecule: Insulin; Chain: A, B; Engineered: Yes Mutation: Des-[phe(B 25)];" . PDB 1FU2 "A Chain A, First Protein Structure Determined From X-Ray Powder Diffraction Data" . PDB 1FUB "A Chain A, First Protein Structure Determined From X-Ray Powder Diffraction Data" . PDB 1EV3 "A Chain A, Structure Of The Rhombohedral Form Of The M-CresolINSULIN R6 Hexamer" . PDB 1EV6 "A Chain A, Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" . PDB 1EVR "A Chain A, The Structure Of The ResorcinolINSULIN R6 HEXAMER" . PDB 1BEN "C Chain C, Insulin Complexed With 4-Hydroxybenzamide" . PDB 1ZEH "A Chain A, Structure Of Insulin" . PDB 1ZNI "A Chain A, Insulin" . PDB 3INS "A Chain A, 2Zn-Insulin (Joint X-Ray And Neutron Refinement)" . PDB 4INS "A Chain A, Insulin" . PDB 1ZEG "A Chain A, Structure Of B28 Asp Insulin In Complex With Phenol" . PDB 1TRZ "A Chain A, Insulin (T3r3) Complex With Two Zinc Ions" . PDB 1DEI "A Chain A, Desheptapeptide (B24-B30) Insulin" . PDB 9INS "A Chain A, Insulin" . PDB 1SDB "A Chain A, Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" . stop_ save_ ######################## # Monomeric polymers # ######################## save_insulin_A_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'insulin A chain' _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIVEQCCTSICSLYQLENYC N ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 VAL 4 GLU 5 GLN 6 CYS 7 CYS 8 THR 9 SER 10 ILE 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-24 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 PDB 1A7F "A Chain A, Insulin Mutant B16 Glu, B24 Gly,Des-B30, Nmr, 20 Structures" 100.00 21 100 100 6e-06 PDB 1AI0 "A Chain A, R6 Human Insulin Hexamer(Non-Symmetric), Nmr, 10 Structures" 100.00 21 100 100 6e-06 PDB 1AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 10 Structures" 100.00 21 100 100 6e-06 PDB 1B17 "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.00Coordinates)" 100.00 21 100 100 6e-06 PDB 1B18 "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.53Coordinates)" 100.00 21 100 100 6e-06 PDB 1B19 "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 5.80Coordinates)" 100.00 21 100 100 6e-06 PDB 1B2A "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.00Coordinates)" 100.00 21 100 100 6e-06 PDB 1B2B "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.16Coordinates)" 100.00 21 100 100 6e-06 PDB 1B2C "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.26Coordinates)" 100.00 21 100 100 6e-06 PDB 1B2D "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.35Coordinates)" 100.00 21 100 100 6e-06 PDB 1B2E "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.50Coordinates)" 100.00 21 100 100 6e-06 PDB 1B2F "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 6.98Coordinates)" 100.00 21 100 100 6e-06 PDB 1B2G "A Chain A, Ph Affects Glu B13 Switching AndSulfate Binding In Cubic Insulin Crystals (Ph 9.00Coordinates)" 100.00 21 100 100 6e-06 PDB 1B9E "A Chain A, Human Insulin Mutant Serb9glu" 100.00 21 100 100 6e-06 PDB 1BEN "A Chain A, Insulin Complexed With4-Hydroxybenzamide" 100.00 21 100 100 6e-06 PDB 1BZV "A Chain A,[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A SuperpotentSingle-Replacement Insulin Analogue, Nmr, MinimizedAverage Structure" 100.00 21 100 100 6e-06 PDB 1DEI "A Chain A, Desheptapeptide (B24-B30) Insulin" 100.00 21 100 100 6e-06 PDB 1EV3 "A Chain A, Structure Of The RhombohedralForm Of The M-CresolINSULIN R6 Hexamer" 100.00 21 100 100 6e-06 PDB 1EV6 "A Chain A, Structure Of The Monoclinic FormOf The M-CresolINSULIN R6 Hexamer" 100.00 21 100 100 6e-06 PDB 1EVR "A Chain A, The Structure Of TheResorcinolINSULIN R6 HEXAMER" 100.00 21 100 100 6e-06 PDB 1FU2 "A Chain A, First Protein StructureDetermined From X-Ray Powder Diffraction Data" 100.00 21 100 100 6e-06 PDB 1FUB "A Chain A, First Protein StructureDetermined From X-Ray Powder Diffraction Data" 100.00 21 100 100 6e-06 PDB 1G7A "A Chain A, 1.2 A Structure Of T3r3 HumanInsulin At 100 K" 100.00 21 100 100 6e-06 PDB 1G7B "A Chain A, 1.3 A Structure Of T3r3 HumanInsulin At 100 K" 100.00 21 100 100 6e-06 PDB 1GUJ "A Chain A, Insulin At Ph 2: StructuralAnalysis Of The Conditions Promoting Insulin FibreFormation." 100.00 21 100 100 6e-06 PDB 1HIQ "A Chain A, Insulin (Human) Mutant With Phe B24 Replaced By Ser (F24s) (Nmr, Representative Plus 9Structures)" 100.00 21 100 100 6e-06 PDB 1HIS "A Chain A, Insulin (Human, Des-Pentapeptide (B26 - B 30)) (Nmr, Representative Plus 14 Structures)" 100.00 21 100 100 6e-06 PDB 1HIT "A Chain A, Insulin (Human) Mutant With Phe B24 Replaced By Gly (F24g) (Nmr, Representative Plus 8Structures)" 100.00 21 100 100 6e-06 PDB 1HLS "A Chain A, Nmr Structure Of The HumanInsulin-His(B16)" 100.00 21 100 100 6e-06 PDB 1HTV "A Chain A, Crystal Structure OfDestripeptide (B28-B30) Insulin" 100.00 21 100 100 6e-06 PDB 1HUI "A Chain A, Insulin Mutant (B1, B10, B16,B27)glu, Des-B30, Nmr, 25 Structures" 100.00 21 100 100 6e-06 PDB 1IZA "A Chain A, Insulin Mutant With Glu B 13Replaced By Gln And With Glu D 13 Replaced By Gln (E(B13)q,E(D 13)q)" 100.00 21 100 100 6e-06 PDB 1IZB "A Chain A, Insulin Mutant With Glu B 13Replaced By Gln And With Glu D 13 Replaced By Gln (E(B13)q,E(D 13)q) Complex With Zinc" 100.00 21 100 100 6e-06 PDB 1JCO "A Chain A, Solution Structure Of TheMonomeric [thr(B27)->pro,Pro(B28)- >thr] Insulin Mutant(Pt Insulin)" 100.00 21 100 100 6e-06 PDB 1LKQ "A Chain A, Nmr Structure Of Human InsulinMutant Ile-A2-Gly, Val-A3- Gly, His-B10-Asp,Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100 100 2e-04 PDB 1LNP "A Chain A, Nmr Structure Of Human InsulinMutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20Structures" 100.00 21 100 100 6e-06 PDB 1LPH "A Chain A, Lys(B28)pro(B29)-Human Insulin" 100.00 21 100 100 6e-06 PDB 1M5A "A Chain A, Crystal Structure Of2-Co(2+)-Insulin At 1.2a Resolution" 100.00 21 100 100 6e-06 PDB 1MHI "A Chain A, Mol_id: 1; Molecule: Insulin;Chain: A, B; Engineered: Yes Mutation: S(B 9)d;" 100.00 21 100 100 3e-05 PDB 1MHJ "A Chain A, Mol_id: 1; Molecule: Insulin;Chain: A, B; Engineered: Yes Mutation: Des-[phe(B 25)];" 100.00 21 100 100 6e-06 PDB 1MPJ "A Chain A, Mol_id: 1; Molecule: PhenolInsulin; Chain: A, B, C, D" 100.00 21 100 100 6e-06 PDB 1MSO "A Chain A, T6 Human Insulin At 1.0 AResolution" 100.00 21 100 100 6e-06 PDB 1OS3 "A Chain A, Dehydrated T6 Human Insulin At100 K" 100.00 21 100 100 6e-06 PDB 1OS4 "A Chain A, Dehydrated T6 Human Insulin At295 K" 100.00 21 100 100 6e-06 PDB 1QIY "A Chain A, Human Insulin Hexamers With ChainB His Mutated To Tyr Complexed With Phenol" 100.00 21 100 100 6e-06 PDB 1QIZ "A Chain A, Human Insulin Hexamers With ChainB His Mutated To Tyr Complexed With Resorcinol" 100.00 21 100 100 6e-06 PDB 1QJ0 "A Chain A, Human Insulin Hexamers With ChainB His Mutated To Tyr" 100.00 21 100 100 6e-06 PDB 1SDB "A Chain A, Porcine Desb1-2Despentapeptide(B26-B30) Insulin" 100.00 21 100 100 6e-06 PDB 1SF1 "A Chain A, Nmr Structure Of Human InsulinUnder Amyloidogenic Condition, 15 Structures" 100.00 21 100 100 6e-06 PDB 1SJT "A Chain A, Mini-Proinsulin, Two Chain InsulinAnalog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp,Nmr, 20 Structures" 100.00 21 100 100 6e-06 PDB 1TRZ "A Chain A, Insulin (T3r3) Complex With TwoZinc Ions" 100.00 21 100 100 6e-06 PDB 1TYL "A Chain A, Insulin (T3r3) (Ph 6.4, 0.75 MNacl) Complexed With Two Zinc Ions And Tylenol(4'-Hydroxyacetanilide)" 100.00 21 100 100 6e-06 PDB 1TYM "A Chain A, Insulin (T3r3) (Ph 5.6, 1.0 M Nacl)Complexed With Two Zinc Ions And Tylenol(4'-Hydroxyacetanilide)" 100.00 21 100 100 6e-06 PDB 1WAV "A Chain A, Crystal Structure Of Form BMonoclinic Crystal Of Insulin" 100.00 21 100 100 6e-06 PDB 1XDA "A Chain A, Structure Of Insulin" 100.00 21 100 100 6e-06 PDB 1XGL "A Chain A, Human Insulin Disulfide Isomer,Nmr, 10 Structures" 100.00 21 100 100 6e-06 PDB 1ZEG "A Chain A, Structure Of B28 Asp Insulin InComplex With Phenol" 100.00 21 100 100 6e-06 PDB 1ZEH "A Chain A, Structure Of Insulin" 100.00 21 100 100 6e-06 PDB 1ZNI "A Chain A, Insulin" 100.00 21 100 100 6e-06 PDB 1ZNJ "A Chain A, Insulin, Monoclinic Crystal Form" 100.00 21 100 100 6e-06 PDB 2AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 20 Structures" 100.00 21 100 100 6e-06 PDB 2HIU "A Chain A, Nmr Structure Of Human Insulin In20% Acetic Acid, Zinc-Free, 10 Structures" 100.00 21 100 100 6e-06 PDB 2TCI "A Chain A, Mol_id: 1; Molecule: ThiocyanateInsulin; Chain: A, B, C, D" 100.00 21 100 100 6e-06 PDB 3AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, Refined Average Structure" 100.00 21 100 100 6e-06 PDB 3INS "A Chain A, 2Zn-Insulin (Joint X-Ray AndNeutron Refinement)" 100.00 21 100 100 6e-06 PDB 3MTH "A Chain A, Mol_id: 1; Molecule: MethylparabenInsulin; Chain: A, B, C, D" 100.00 21 100 100 6e-06 PDB 4AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 'green' Substate, Average Structure" 100.00 21 100 100 6e-06 PDB 4INS "A Chain A, Insulin" 100.00 21 100 100 6e-06 PDB 5AIY "A Chain A, R6 Human Insulin Hexamer(Symmetric), Nmr, 'red' Substate, Average Structure" 100.00 21 100 100 6e-06 PDB 7INS "A Chain A, Insulin Complex With Clupeine Z,Meta-Cresol, And Zinc" 100.00 21 100 100 6e-06 PDB 9INS "A Chain A, Monovalent Cation Binding In CubicInsulin Crystals" 100.00 21 100 100 6e-06 PDB 1SJU "Mini-Proinsulin, Single Chain InsulinAnalog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp AndPeptide Bond Between Lys B 29 And Gly A 1, Nmr, 20Structures" 42.00 50 100 100 6e-06 PDB 6INS "E Chain E, Insulin (Peptide-Linked, 29b - 1a,Des-30b)" 42.00 50 100 100 6e-06 PDB 1ZEI "A Chain A, Cross-Linked B28 Asp Insulin" 39.62 53 100 100 6e-06 PDB 1EFE "A Chain A, An Active Mini-Proinsulin, M2pi" 35.00 60 100 100 6e-06 EMBL CAA23475.1 "preproinsulin [Canis sp.]" 19.09 110 100 100 6e-06 EMBL CAA23828.1 "preproinsulin [Homo sapiens]" 19.09 110 100 100 6e-06 EMBL CAA43403.1 "Preproinsulin [Pan troglodytes]" 19.09 110 100 100 6e-06 EMBL CAA43405.1 "Preproinsulin [Cercopithecus aethiops]" 19.09 110 100 100 6e-06 EMBL CAA49913.1 "pre-proinsulin [Homo sapiens]" 19.09 110 100 100 6e-06 GenBank AAA72916.1 "insulin alpha chain [syntheticconstruct]" 100.00 21 100 100 6e-06 GenBank AAA72170.1 "insulin A chain" 95.45 22 100 100 6e-06 GenBank AAA59179.1 insulin 19.63 107 100 100 6e-06 GenBank AAA36849.1 preproinsulin 19.09 110 100 100 6e-06 GenBank AAP36446.1 "Homo sapiens insulin [syntheticconstruct]" 18.92 111 100 100 6e-06 PIR INWHF "insulin - finback whale (tentative sequence)" 41.18 51 100 100 6e-06 PIR INWHP "insulin - sperm whale" 41.18 51 100 100 6e-06 PIR A42179 "insulin precursor - chimpanzee" 19.09 110 100 100 6e-06 PIR INRB "insulin precursor - rabbit" 19.09 110 100 100 6e-06 PIR JQ0178 "insulin precursor - crab-eating macaque" 19.09 110 100 100 6e-06 PRF 560164B insulin 100.00 21 100 100 6e-06 PRF 580107B insulin 42.00 50 100 100 6e-06 PRF 600165A insulin 41.18 51 100 100 6e-06 PRF 1006230A insulin,pro- 24.42 86 100 100 6e-06 PRF 0601246A insulin,prepro 19.09 110 100 100 6e-06 REF NP_000198.1 "proinsulin precursor [Homo sapiens]" 19.09 110 100 100 6e-06 SWISS-PROT ? "P01312_2 [Segment 2 of 2] Insulin" 100.00 21 100 100 6e-06 SWISS-PROT P01311 "INS_RABIT Insulin precursor" 19.09 110 100 100 6e-06 SWISS-PROT P30406 "INS_MACFA Insulin precursor" 19.09 110 100 100 6e-06 SWISS-PROT P30410 "INS_PANTR Insulin precursor" 19.09 110 100 100 6e-06 SWISS-PROT Q91XI3 "INS_SPETR Insulin precursor" 19.09 110 100 100 6e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species _Strain _Tissue $insulin_A_chain pig ? Sus scrofo generic pancreas stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $insulin_A_chain 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 1.9 . 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 loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value H2O/HDO H ppm 4.75 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts 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' loop_ _Atom_shift_assign_ID _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 3.84 . 2 2 1 GLY HA3 H 4.09 . 2 3 2 ILE H H 8.51 . 1 4 2 ILE HA H 3.96 . 1 5 2 ILE HB H 1.42 . 1 6 2 ILE HG12 H 1.21 . 1 7 2 ILE HG13 H 1.21 . 1 8 2 ILE HG2 H 0.97 . 1 9 2 ILE HD1 H 0.76 . 1 10 3 VAL H H 8.10 . 1 11 3 VAL HA H 3.70 . 1 12 3 VAL HB H 1.93 . 1 13 3 VAL HG1 H 0.87 . 2 14 3 VAL HG2 H 0.92 . 2 15 4 GLU H H 8.15 . 1 16 4 GLU HA H 4.25 . 1 17 4 GLU HB2 H 2.10 . 2 18 4 GLU HB3 H 2.23 . 2 19 4 GLU HG2 H 2.50 . 1 20 4 GLU HG3 H 2.50 . 1 21 5 GLN H H 8.25 . 1 22 5 GLN HA H 4.09 . 1 23 5 GLN HB2 H 2.10 . 1 24 5 GLN HB3 H 2.10 . 1 25 5 GLN HG2 H 2.41 . 1 26 5 GLN HG3 H 2.41 . 1 27 5 GLN HE21 H 6.77 . 2 28 5 GLN HE22 H 7.50 . 2 29 6 CYS H H 8.30 . 1 30 6 CYS HA H 4.94 . 1 31 6 CYS HB2 H 2.83 . 2 32 6 CYS HB3 H 3.34 . 2 33 7 CYS H H 8.32 . 1 34 7 CYS HA H 4.84 . 1 35 7 CYS HB2 H 3.28 . 2 36 7 CYS HB3 H 3.71 . 2 37 8 THR H H 8.24 . 1 38 8 THR HA H 4.04 . 1 39 8 THR HB H 4.38 . 1 40 8 THR HG2 H 1.24 . 1 41 9 SER H H 7.48 . 1 42 9 SER HA H 4.76 . 1 43 9 SER HB2 H 3.88 . 2 44 9 SER HB3 H 4.01 . 2 45 10 ILE H H 7.96 . 1 46 10 ILE HA H 4.30 . 1 47 10 ILE HB H 1.59 . 1 48 10 ILE HG12 H 1.10 . 1 49 10 ILE HG13 H 1.10 . 1 50 10 ILE HG2 H 0.69 . 1 51 10 ILE HD1 H 0.51 . 1 52 11 CYS H H 9.61 . 1 53 11 CYS HA H 4.94 . 1 54 11 CYS HB2 H 2.83 . 2 55 11 CYS HB3 H 3.37 . 2 56 12 SER H H 8.49 . 1 57 12 SER HA H 4.60 . 1 58 12 SER HB2 H 3.99 . 2 59 12 SER HB3 H 4.27 . 2 60 13 LEU H H 8.66 . 1 61 13 LEU HA H 3.80 . 1 62 13 LEU HB2 H 1.36 . 1 63 13 LEU HB3 H 1.36 . 1 64 13 LEU HG H 1.24 . 1 65 13 LEU HD1 H 0.42 . 2 66 13 LEU HD2 H 0.70 . 2 67 14 TYR H H 7.59 . 1 68 14 TYR HA H 4.14 . 1 69 14 TYR HB2 H 2.96 . 2 70 14 TYR HB3 H 3.24 . 2 71 14 TYR HD1 H 7.07 . 1 72 14 TYR HD2 H 7.07 . 1 73 14 TYR HE1 H 6.78 . 1 74 14 TYR HE2 H 6.78 . 1 75 15 GLN H H 7.54 . 1 76 15 GLN HA H 3.96 . 1 77 15 GLN HB2 H 2.34 . 2 78 15 GLN HB3 H 2.48 . 2 79 15 GLN HG2 H 2.08 . 1 80 15 GLN HG3 H 2.08 . 1 81 15 GLN HE21 H 6.94 . 2 82 15 GLN HE22 H 7.49 . 2 83 16 LEU H H 7.95 . 1 84 16 LEU HA H 4.15 . 1 85 16 LEU HB2 H 1.75 . 1 86 16 LEU HB3 H 1.75 . 1 87 16 LEU HG H 1.54 . 1 88 16 LEU HD1 H 0.88 . 2 89 16 LEU HD2 H 0.93 . 2 90 17 GLU H H 7.95 . 1 91 17 GLU HA H 4.16 . 1 92 17 GLU HB2 H 2.09 . 1 93 17 GLU HB3 H 2.09 . 1 94 17 GLU HG2 H 2.33 . 2 95 17 GLU HG3 H 2.52 . 2 96 18 ASN H H 7.40 . 1 97 18 ASN HA H 4.50 . 1 98 18 ASN HB2 H 2.62 . 2 99 18 ASN HB3 H 2.55 . 2 100 18 ASN HD21 H 6.59 . 2 101 18 ASN HD22 H 7.17 . 2 102 19 TYR H H 7.87 . 1 103 19 TYR HA H 4.36 . 1 104 19 TYR HB2 H 2.91 . 2 105 19 TYR HB3 H 3.21 . 2 106 19 TYR HD1 H 7.23 . 1 107 19 TYR HD2 H 7.23 . 1 108 19 TYR HE1 H 6.78 . 1 109 19 TYR HE2 H 6.78 . 1 110 20 CYS H H 7.43 . 1 111 20 CYS HA H 4.97 . 1 112 20 CYS HB2 H 2.82 . 2 113 20 CYS HB3 H 3.24 . 2 114 21 ASN H H 8.27 . 1 115 21 ASN HA H 4.76 . 1 116 21 ASN HB2 H 2.72 . 2 117 21 ASN HB3 H 2.87 . 2 stop_ save_