data_1442 #Corrected using PDB structure: 2A3GA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 7 C HA 5.06 4.26 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.15 N/A N/A N/A N/A 0.00 # #bmr1442.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr1442.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 +/-0.12 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.726 N/A N/A N/A N/A 0.262 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.176 N/A N/A N/A N/A 0.254 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 2D 1H NMR Studies of Monomeric Insulin ; 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_ _BMRB_accession_number 1442 _BMRB_flat_file_name bmr1442.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' 109 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 ; 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 _MEDLINE_UI_code ? 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 _Page_first 627 _Page_last 637 _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 1PID "A Chain A, Bovine Despentapeptide Insulin" . PDB 1CPH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph10" . PDB 1DPH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph11" . PDB 1BPH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph9" . PDB 1APH "A Chain A, Insulin (Cubic) In 0.1m Sodium Salt Solution At Ph7" . PDB 2INS "A Chain A, Des-Phe B1 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 ; 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1APH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph7" 100.00 21 100 100 8e-06 PDB 1BPH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph9" 100.00 21 100 100 8e-06 PDB 1CPH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph10" 100.00 21 100 100 8e-06 PDB 1DPH "A Chain A, Insulin (Cubic) In 0.1m Sodium SaltSolution At Ph11" 100.00 21 100 100 8e-06 PDB 1PID "A Chain A, Bovine Despentapeptide Insulin" 100.00 21 100 100 8e-06 PDB 2INS "A Chain A, Des-Phe B1 Insulin" 100.00 21 100 100 8e-06 GenBank AAA30722.1 preproinsulin 20.00 105 100 100 8e-06 PIR A59151 "insulin precursor - jack bean (fragments)" 41.18 51 100 100 8e-06 PIR INCMA "insulin - Arabian camel (tentative sequence)" 41.18 51 100 100 8e-06 PIR IPBO "insulin precursor - bovine" 20.00 105 100 100 8e-06 PRF 550085A insulin 41.18 51 100 100 8e-06 PRF 721138A insulin 41.18 51 100 100 8e-06 REF NP_776351.1 "insulin [Bos taurus]" 20.00 105 100 100 8e-06 SWISS-PROT ? "P01320_2 [Segment 2 of 2] Insulin" 100.00 21 100 100 8e-06 SWISS-PROT P01317 "INS_BOVIN Insulin precursor" 20.00 105 100 100 8e-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 cow ? Bos primigenius 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 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 loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value DSS H ppm 0 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 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 1.80 . 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 0.72 . 1 10 3 VAL H H 8.18 . 1 11 3 VAL HA H 3.68 . 1 12 3 VAL HB H 2.10 . 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 4.40 . 1 36 9 SER H H 8.60 . 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 0.81 . 1 44 10 VAL HG2 H 0.81 . 1 45 11 CYS H H 7.40 . 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 8.60 . 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 0.98 . 1 79 16 LEU HD2 H 0.98 . 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 4.50 . 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 7.40 . 1 97 19 TYR HD2 H 7.40 . 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_