data_1762 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Heteronuclear 2D NMR Studies of an Engineered Insulin Monomer: Assignment and Characterization of the Receptor-Binding Surface by Selective 2H and 13C Labeling with Application to Protein Design ; _BMRB_accession_number 1762 _BMRB_flat_file_name bmr1762.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 Weiss Michael A. . 2 Hua Qing-Xin . . 3 Lynch Claire S. . 4 Frank Bruce H. . 5 Shoelson Steven E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 13 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 ; Weiss, Michael A., Hua, Qing-Xin, Lynch, Claire S., Frank, Bruce H., Shoelson, Steven E., "Heteronuclear 2D NMR Studies of an Engineered Insulin Monomer: Assignment and Characterization of the Receptor-Binding Surface by Selective 2H and 13C Labeling with Application to Protein Design," Biochemistry 30 (30), 7373-7389 (1991). ; _Citation_title ; Heteronuclear 2D NMR Studies of an Engineered Insulin Monomer: Assignment and Characterization of the Receptor-Binding Surface by Selective 2H and 13C Labeling with Application to Protein Design ; _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 Weiss Michael A. . 2 Hua Qing-Xin . . 3 Lynch Claire S. . 4 Frank Bruce H. . 5 Shoelson Steven E. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7373 _Page_last 7389 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_insulin_B_chain _Saveframe_category molecular_system _Mol_system_name 'insulin B chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'insulin B chain' $insulin_B_chain stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_insulin_B_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'insulin B chain' _Name_variant 'DKP-insulin beta chain: H10D, P28K, K29P' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSDLVEALYLVCG ERGFFYTKPT ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 VAL 3 ASN 4 GLN 5 HIS 6 LEU 7 CYS 8 GLY 9 SER 10 ASP 11 LEU 12 VAL 13 GLU 14 ALA 15 LEU 16 TYR 17 LEU 18 VAL 19 CYS 20 GLY 21 GLU 22 ARG 23 GLY 24 PHE 25 PHE 26 TYR 27 THR 28 LYS 29 PRO 30 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 16608 Proinsulin 100.00 86 100.00 100.00 1.29e-12 BMRB 1760 "insulin B chain" 100.00 30 100.00 100.00 8.13e-13 PDB 1K3M "Nmr Structure Of Human Insulin Mutant Ile-A2-Ala, His-B10- Asp, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 30 100.00 100.00 8.13e-13 PDB 1KMF "Nmr Structure Of Human Insulin Mutant Ile-A2-Allo-Ile, His- B10-Asp, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 30 100.00 100.00 8.13e-13 PDB 1LKQ "Nmr Structure Of Human Insulin Mutant Ile-A2-Gly, Val-A3- Gly, His-B10-Asp, Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 30 100.00 100.00 8.13e-13 PDB 1VKT "Human Insulin Two Disulfide Model, Nmr, 10 Structures" 100.00 30 100.00 100.00 8.13e-13 PDB 2JMN "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20 Structures" 100.00 30 100.00 100.00 8.13e-13 PDB 2JUM Thra3-Dkp-Insulin 100.00 30 100.00 100.00 8.13e-13 PDB 2JUU "Allo-Thra3 Dkp-Insulin" 100.00 30 100.00 100.00 8.13e-13 PDB 2JUV Abaa3-Dkp-Insulin 100.00 30 100.00 100.00 8.13e-13 PDB 2KQP "Nmr Structure Of Proinsulin" 100.00 86 100.00 100.00 1.29e-12 PDB 2L1Z "Nmr Structure Of Human Insulin Mutant Gly-B20-D-Ala, Gly-B23-D-Ala Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 30 100.00 100.00 8.13e-13 PDB 4IUZ "High Resolution Crystal Structure Of Racemic Ester Insulin" 100.00 30 100.00 100.00 8.13e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $insulin_B_chain 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 $insulin_B_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 8 . na temperature 310 . 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 p-dioxane C . . ppm 67.8 . . . . . $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 B 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 . 23 GLY CA C 43 . 1 2 . 24 PHE CD1 C 131.15 . 1 3 . 24 PHE CD2 C 131.15 . 1 4 . 24 PHE CE1 C 128.3 . 3 5 . 24 PHE CE2 C 129.4 . 3 6 . 25 PHE CD1 C 130.75 . 1 7 . 25 PHE CD2 C 130.75 . 1 8 . 25 PHE CE1 C 128.2 . 3 9 . 25 PHE CE2 C 129.8 . 3 10 . 26 TYR CD1 C 131.2 . 1 11 . 26 TYR CD2 C 131.2 . 1 12 . 26 TYR CE1 C 116.6 . 1 13 . 26 TYR CE2 C 116.6 . 1 stop_ save_