data_883 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Nuclear Magnetic Resonance Study of the Histidine Residues of Insulin ; _BMRB_accession_number 883 _BMRB_flat_file_name bmr883.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 Bradbury J. Howard . 2 Ramesh Vasudevan . . 3 Dodson Guy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 2 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 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 ; Bradbury, J. Howard, Ramesh, Vasudevan, Dodson, Guy, "1H Nuclear Magnetic Resonance Study of the Histidine Residues of Insulin," J. Mol. Biol. 150, 609-613 (1981). ; _Citation_title '1H Nuclear Magnetic Resonance Study of the Histidine Residues of 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 Bradbury J. Howard . 2 Ramesh Vasudevan . . 3 Dodson Guy . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 150 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 609 _Page_last 613 _Year 1981 _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' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKA ; 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 HIS 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 PRO 29 LYS 30 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1023 "insulin B chain" 73.33 42 100.00 100.00 4.65e-06 BMRB 1444 "insulin B chain" 100.00 30 100.00 100.00 1.18e-12 BMRB 18858 entity_2 90.00 30 100.00 100.00 4.32e-10 BMRB 18859 entity_2 90.00 30 100.00 100.00 4.32e-10 BMRB 4266 D-AlaB26_DTI-amide 83.33 47 100.00 100.00 2.11e-08 BMRB 884 "insulin B chain" 100.00 30 100.00 100.00 1.18e-12 BMRB 937 "insulin B chain" 83.33 25 100.00 100.00 2.49e-08 PDB 1APH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 30 100.00 100.00 1.18e-12 PDB 1B17 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.00 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B18 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.53 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B19 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.80 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B2A "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.00 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B2B "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.16 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B2C "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.26 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B2D "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.35 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B2E "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.50 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B2F "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.98 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1B2G "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 9.00 Coordinates)" 100.00 30 100.00 100.00 1.18e-12 PDB 1BPH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 30 100.00 100.00 1.18e-12 PDB 1BZV "[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" 83.33 26 100.00 100.00 2.49e-08 PDB 1CPH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 30 100.00 100.00 1.18e-12 PDB 1DEI "Desheptapeptide (B24-B30) Insulin" 76.67 23 100.00 100.00 8.49e-07 PDB 1DPH "Conformational Changes In Cubic Insulin Crystals In The Ph Range 7-11" 100.00 30 100.00 100.00 1.18e-12 PDB 1HIS "Structure And Dynamics Of Des-Pentapeptide-Insulin In Solution: The Molten-Globule Hypothesis" 83.33 25 100.00 100.00 2.49e-08 PDB 1HTV "Crystal Structure Of Destripeptide (B28-B30) Insulin" 90.00 27 100.00 100.00 5.14e-10 PDB 1LPH "Lys(B28)pro(B29)-Human Insulin" 90.00 30 100.00 100.00 4.32e-10 PDB 1M5A "Crystal Structure Of 2-Co(2+)-Insulin At 1.2a Resolution" 100.00 30 100.00 100.00 1.18e-12 PDB 1MPJ "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 30 100.00 100.00 1.18e-12 PDB 1PID "Bovine Despentapeptide Insulin" 83.33 25 100.00 100.00 2.49e-08 PDB 1SDB "Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" 76.67 23 100.00 100.00 5.85e-07 PDB 1UZ9 "Crystallographic And Solution Studies Of N-Lithocholyl Insulin: A New Generation Of Prolonged-Acting Insulins." 96.67 29 100.00 100.00 5.78e-12 PDB 1WAV "Crystal Structure Of Form B Monoclinic Crystal Of Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 1XDA "Structure Of Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 1ZNI Insulin 100.00 30 100.00 100.00 1.18e-12 PDB 2A3G "The Structure Of T6 Bovine Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 2BN1 "Insulin After A High Dose X-ray Burn" 100.00 30 100.00 100.00 1.18e-12 PDB 2BN3 "Insulin Before A High Dose X-Ray Burn" 100.00 30 100.00 100.00 1.18e-12 PDB 2C8Q "Insuline(1sec) And Uv Laser Excited Fluorescence" 96.67 29 100.00 100.00 5.78e-12 PDB 2C8R "Insuline(60sec) And Uv Laser Excited Fluorescence" 96.67 29 100.00 100.00 5.78e-12 PDB 2CEU "Despentapeptide Insulin In Acetic Acid (Ph 2)" 83.33 25 100.00 100.00 2.49e-08 PDB 2EFA "Neutron Crystal Structure Of Cubic Insulin At Pd6.6" 100.00 30 100.00 100.00 1.18e-12 PDB 2G4M "Insulin Collected At 2.0 A Wavelength" 100.00 30 100.00 100.00 1.18e-12 PDB 2INS "The Structure Of Des-Phe B1 Bovine Insulin" 96.67 29 100.00 100.00 6.71e-12 PDB 2KJJ "Dynamics Of Insulin Probed By 1h-Nmr Amide Proton Exchange A Flexibility Of The Receptor-Binding Surface" 90.00 30 100.00 100.00 4.32e-10 PDB 2M1D "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water/acetonitrile Solutions." 90.00 30 100.00 100.00 4.32e-10 PDB 2M1E "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water Solutions" 90.00 30 100.00 100.00 4.32e-10 PDB 2TCI "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 30 100.00 100.00 1.18e-12 PDB 2W44 "Structure Deltaa1-a4 Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 2WBY "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Insulin" 63.33 19 100.00 100.00 1.54e-03 PDB 2WRU "Semi-synthetic Highly Active Analogue Of Human Insulin Nmealab26-dti-nh2" 83.33 26 100.00 100.00 2.49e-08 PDB 2WRV "Semi-Synthetic Highly Active Analogue Of Human Insulin Nmehisb26-Dti-Nh2" 83.33 26 100.00 100.00 2.49e-08 PDB 2WRW "Semi-Synthetic Highly Active Analogue Of Human Insulin D- Prob26-Dti-Nh2" 83.33 26 100.00 100.00 2.49e-08 PDB 2WS4 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti In Monomer Form" 83.33 26 100.00 100.00 2.63e-08 PDB 2WS7 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti" 83.33 26 100.00 100.00 2.63e-08 PDB 2ZP6 "Crystal Structure Of Bovine Insulin (Hexameric Form)" 100.00 30 100.00 100.00 1.18e-12 PDB 2ZPP "Neutron Crystal Structure Of Cubic Insulin At Pd9" 100.00 30 100.00 100.00 1.18e-12 PDB 3BRR "Crystal Structure Of Insulin In Complex With Sulfatide" 100.00 30 100.00 100.00 1.18e-12 PDB 3E7Y "Structure Of Human Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 3E7Z "Structure Of Human Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 3FHP "A Neutron Crystallographic Analysis Of A Porcine 2zn Insulin At 2.0 A Resolution" 100.00 30 100.00 100.00 1.18e-12 PDB 3GKY "The Structural Basis Of An Er Stress-Associated Bottleneck In A Protein Folding Landscape" 100.00 30 100.00 100.00 1.18e-12 PDB 3I3Z "Human Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 3I40 "Human Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 3INS "Structure Of Insulin. Results Of Joint Neutron And X-ray Refinement" 100.00 30 100.00 100.00 1.18e-12 PDB 3MTH "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 30 100.00 100.00 1.18e-12 PDB 3RTO "Acoustically Mounted Porcine Insulin Microcrystals Yield An X-Ray Sad Structure" 100.00 30 100.00 100.00 1.18e-12 PDB 3T2A "Tmao-Grown Cubic Insulin (Porcine)" 100.00 30 100.00 100.00 1.18e-12 PDB 3W12 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" 83.33 26 100.00 100.00 2.49e-08 PDB 3W13 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" 83.33 26 100.00 100.00 2.49e-08 PDB 3W14 "Insulin Receptor Ectodomain Construct Comprising Domains L1,cr,l2, Fniii-1 And Alphact Peptide In Complex With Bovine Insulin A" 100.00 30 100.00 100.00 1.18e-12 PDB 4A7E "X-Ray Crystal Structure Of Porcine Insulin Flash-Cooled At High Pressure" 100.00 30 100.00 100.00 1.18e-12 PDB 4AJX "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 4AJZ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 4AK0 "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 4AKJ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 96.67 29 100.00 100.00 5.78e-12 PDB 4BS3 "Bovin Insulin Structure Determined By In Situ Crystal Analysis And Sulfur-sad Phasing At Room Temperature" 100.00 30 100.00 100.00 1.18e-12 PDB 4E7T "The Structure Of T6 Bovine Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 4E7U "The Structure Of T3r3 Bovine Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 4E7V "The Structure Of R6 Bovine Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 4I5Y "Insulin Protein Crystallization Via Langmuir-blodgett" 100.00 30 100.00 100.00 1.18e-12 PDB 4I5Z "Insulin Protein Crystallization Via Langmuir-blodgett" 100.00 30 100.00 100.00 1.18e-12 PDB 4IDW "Polycrystalline T6 Bovine Insulin: Anisotropic Lattice Evolution And Novel Structure Refinement Strategy" 100.00 30 100.00 100.00 1.18e-12 PDB 4IHN "High Resolution Insulin By Langmuir-blodgett Modified Hanging Drop Vapour Diffusion" 100.00 30 100.00 100.00 1.18e-12 PDB 4INS "The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution" 100.00 30 100.00 100.00 1.18e-12 PDB 4IYD "Insulin Glargine Crystal Structure 1" 96.67 29 100.00 100.00 5.78e-12 PDB 4IYF "Insulin Glargine Crystal Structure 2" 96.67 29 100.00 100.00 5.78e-12 PDB 4M4F "Radiation Damage Study Of Cu T6-insulin - 0.01 Mgy" 100.00 30 100.00 100.00 1.18e-12 PDB 4M4H "Radiation Damage Study Of Cu T6-insulin - 0.06 Mgy" 100.00 30 100.00 100.00 1.18e-12 PDB 4M4I "Radiation Damage Study Of Cu T6-insulin - 0.12 Mgy" 100.00 30 100.00 100.00 1.18e-12 PDB 4M4J "Radiation Damage Study Of Cu T6-insulin - 0.30 Mgy" 100.00 30 100.00 100.00 1.18e-12 PDB 4M4L "The Structure Of Cu T6 Bovine Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 4M4M "The Structure Of Ni T6 Bovine Insulin" 100.00 30 100.00 100.00 1.18e-12 PDB 7INS "Structure Of Porcine Insulin Cocrystallized With Clupeine Z" 100.00 30 100.00 100.00 1.18e-12 PDB 9INS "Monovalent Cation Binding In Cubic Insulin Crystals" 100.00 30 100.00 100.00 1.18e-12 DBJ BAB84110 "preproinsulin [Felis catus]" 100.00 110 100.00 100.00 1.49e-12 DBJ BAE80772 "proinsulin [Bubalus bubalis]" 100.00 81 100.00 100.00 2.47e-12 DBJ BAJ17943 "insulin [synthetic construct]" 96.67 110 100.00 100.00 6.46e-12 EMBL CAA08766 "insulin [Homo sapiens]" 96.67 59 100.00 100.00 1.39e-12 EMBL CAA23475 "preproinsulin [Canis sp.]" 100.00 110 100.00 100.00 1.41e-12 EMBL CAA23828 "preproinsulin [Homo sapiens]" 96.67 110 100.00 100.00 6.46e-12 EMBL CAA49913 "pre-proinsulin [Homo sapiens]" 96.67 110 100.00 100.00 6.46e-12 EMBL CAA66897 "preproinsulin [Psammomys obesus]" 96.67 110 100.00 100.00 9.13e-12 GB AAA30722 "preproinsulin [Bos taurus]" 100.00 105 100.00 100.00 2.07e-12 GB AAA36849 "preproinsulin [Macaca fascicularis]" 96.67 110 100.00 100.00 6.81e-12 GB AAA59172 "insulin [Homo sapiens]" 96.67 110 100.00 100.00 6.46e-12 GB AAA59173 "insulin [Homo sapiens]" 96.67 110 100.00 100.00 6.46e-12 GB AAA59179 "insulin [Homo sapiens]" 96.67 107 100.00 100.00 6.27e-12 PIR A59151 "insulin precursor - jack bean (fragments)" 100.00 51 100.00 100.00 1.31e-12 PIR S15778 "insulin chain B - bovine (fragments)" 56.67 17 100.00 100.00 1.68e-02 PRF 0601246A insulin,prepro 96.67 110 100.00 100.00 6.46e-12 PRF 550085A insulin 100.00 51 100.00 100.00 1.31e-12 PRF 550086A insulin 100.00 51 100.00 100.00 1.33e-12 PRF 550086B insulin 100.00 51 100.00 100.00 1.74e-12 PRF 560164A insulin 100.00 51 100.00 100.00 1.64e-12 REF NP_000198 "insulin preproprotein [Homo sapiens]" 96.67 110 100.00 100.00 6.46e-12 REF NP_001009272 "insulin precursor [Felis catus]" 100.00 110 100.00 100.00 1.49e-12 REF NP_001035835 "insulin, isoform 2 precursor [Homo sapiens]" 96.67 200 100.00 100.00 1.56e-13 REF NP_001103242 "insulin precursor [Sus scrofa]" 100.00 108 100.00 100.00 1.59e-12 REF NP_001123565 "insulin precursor [Canis lupus familiaris]" 100.00 110 100.00 100.00 1.41e-12 SP F8WCM5 "RecName: Full=Insulin, isoform 2; AltName: Full=INS-IGF2 readthrough transcript protein [Homo sapiens]" 96.67 200 100.00 100.00 1.56e-13 SP P01308 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Homo" 96.67 110 100.00 100.00 6.46e-12 SP P01310 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Equu" 100.00 86 100.00 100.00 2.37e-12 SP P01314 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain, partial [Balaenoptera " 100.00 51 100.00 100.00 1.27e-12 SP P01315 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Sus " 100.00 108 100.00 100.00 1.59e-12 TPG DAA13523 "TPA: proinsulin precursor [Bos taurus]" 100.00 105 100.00 100.00 1.79e-12 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_B_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_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 9.85 . 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 H . . ppm 3.76 . . . . . $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 . 5 HIS HE1 H 7.56 . 1 2 . 10 HIS HE1 H 7.7 . 1 stop_ save_