data_15454 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; allo-ThrA3 DKP-insulin ; _BMRB_accession_number 15454 _BMRB_flat_file_name bmr15454.str _Entry_type new _Submission_date 2007-09-03 _Accession_date 2007-09-03 _Entry_origination author _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 Huang Kun . . 2 Chan Shu . . 3 Hua Qing-xin . . 4 Chu Ying-Chi . . 5 Wang Run-ying . . 6 Klaproth Birgit . . 7 Jia Wenhua . . 8 Whittaker Jonathan . . 9 'De Meyts' Pierre . . 10 Nakagawa Satoe H. . 11 Steiner Donald F. . 12 Katsoyannis Panayotis G. . 13 Weiss Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15455 AbaA3-DKP-insulin stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The A-chain of insulin contacts the insert domain of the insulin receptor. Photo-cross-linking and mutagenesis of a diabetes-related crevice' _Citation_status Published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17884811 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Kun . . 2 Chan Shu . . 3 Hua Qing-xin . . 4 Chu Ying-Chi . . 5 Wang Run-ying . . 6 Klaproth Birgit . . 7 Jia Wenhua . . 8 Whittaker Jonathan . . 9 'De Meyts' Pierre . . 10 Nakagawa Satoe H. . 11 Steiner Donald F. . 12 Katsoyannis Panayotis G. . 13 Weiss Michael A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35337 _Page_last 35349 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ALOA3-DKP-insulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $allo-Thr_A_chain entity_2 $B_chain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_allo-Thr_A_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common allo-Thr_A_chain _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIXEQCCTSICSLYQLENYC N ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 ALO 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 . _Sequence_homology_query_revised_last_date 2015-01-31 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 15455 A_chain 100.00 21 100.00 100.00 8.01e-04 PDB 2JUU "Allo-Thra3 Dkp-Insulin" 100.00 21 100.00 100.00 8.01e-04 PDB 2JUV Abaa3-Dkp-Insulin 100.00 21 100.00 100.00 8.01e-04 PDB 2W44 "Structure Deltaa1-a4 Insulin" 80.95 17 100.00 100.00 9.66e-02 stop_ save_ save_B_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common B_chain _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _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 2015-01-31 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 15450 B-chain 100.00 30 100.00 100.00 8.07e-13 BMRB 15455 B_chain 100.00 30 100.00 100.00 8.07e-13 BMRB 16608 Proinsulin 100.00 86 100.00 100.00 1.28e-12 BMRB 17108 "Human Insulin" 100.00 30 100.00 100.00 8.07e-13 BMRB 1760 "insulin B chain" 100.00 30 100.00 100.00 8.07e-13 BMRB 1762 "insulin B chain" 100.00 30 100.00 100.00 8.07e-13 BMRB 5246 HI_B 100.00 30 100.00 100.00 8.07e-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 8.07e-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 8.07e-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 8.07e-13 PDB 1VKT "Human Insulin Two Disulfide Model, Nmr, 10 Structures" 100.00 30 100.00 100.00 8.07e-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 8.07e-13 PDB 2JUM Thra3-Dkp-Insulin 100.00 30 100.00 100.00 8.07e-13 PDB 2JUU "Allo-Thra3 Dkp-Insulin" 100.00 30 100.00 100.00 8.07e-13 PDB 2JUV Abaa3-Dkp-Insulin 100.00 30 100.00 100.00 8.07e-13 PDB 2KQP "Nmr Structure Of Proinsulin" 100.00 86 100.00 100.00 1.28e-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 8.07e-13 PDB 4IUZ "High Resolution Crystal Structure Of Racemic Ester Insulin" 100.00 30 100.00 100.00 8.07e-13 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ALO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common ALLO-THREONINE _BMRB_code . _PDB_code ALO _Standard_residue_derivative . _Molecular_mass 119.119 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 20 18:24:50 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CA CA C S 0 . ? CB CB C S 0 . ? CG2 CG2 C N 0 . ? OG1 OG1 O N 0 . ? C C C N 0 . ? O O O N 0 . ? OXT OXT O N 0 . ? HN1 HN1 H N 0 . ? HN2 HN2 H N 0 . ? HA HA H N 0 . ? HB HB H N 0 . ? HG21 HG21 H N 0 . ? HG22 HG22 H N 0 . ? HG23 HG23 H N 0 . ? HOG HOG H N 0 . ? HXT HXT H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 HOG ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name 1 disulphide entity_1 6 CYS SG entity_1 11 CYS SG 1 disulphide entity_1 7 CYS SG entity_2 7 CYS SG 1 disulphide entity_1 20 CYS SG entity_2 19 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $allo-Thr_A_chain . . . . . . 'A human insulin mutant containing allo-ThrA3, AspB10, LysB28, and ProB29' $B_chain . . . . . . 'A human insulin mutant containing allo-ThrA3, AspB10, LysB28, and ProB29' 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 $allo-Thr_A_chain 'chemical synthesis' . . . . . $B_chain 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pD 6.6 25 degree' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'pH 1.9, 25 degree' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1 mM 'natural abundance' 'D-acetic acid' 3.1 M 'natural abundance' H2O 80 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'pD 1.9, 25 degree' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1 mM 'natural abundance' 'D-acetic acid' 3.1 M 'natural abundance' H2O 80 % . stop_ save_ ############################ # Computer software used # ############################ save_DGII _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_DQF-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_DQF-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 7 . pH pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pD 6.6 . pH temperature 308 . K pressure 1 . bar stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pD 7.6 . pH temperature 315 . K pressure 1 . atm stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 1.9 . pH temperature 308 . K pressure 1 . atm stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pD 1.9 . pH temperature 308 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS H 1 'methly protons' ppm 0 internal direct . . . 1 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_ALO-A3_A_chain_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 2 2 ILE HA H 3.92 0.02 1 2 2 2 ILE HB H 1.37 0.02 1 3 2 2 ILE HD1 H 0.49 0.02 1 4 2 2 ILE HG12 H 1.13 0.02 2 5 2 2 ILE HG2 H 0.64 0.02 1 6 3 3 ALO H H 7.92 0.02 1 7 3 3 ALO HA H 4.13 0.02 1 8 3 3 ALO HB H 3.93 0.02 1 9 3 3 ALO HG1 H 1.19 0.02 1 10 4 4 GLU H H 8.17 0.02 1 11 4 4 GLU HA H 4.33 0.02 1 12 4 4 GLU HB2 H 2.03 0.02 2 13 4 4 GLU HB3 H 2.03 0.02 2 14 4 4 GLU HG2 H 2.39 0.02 2 15 5 5 GLN H H 7.88 0.02 1 16 5 5 GLN HA H 4.08 0.02 1 17 5 5 GLN HB2 H 2.17 0.02 2 18 5 5 GLN HB3 H 2.09 0.02 2 19 5 5 GLN HG2 H 2.36 0.02 2 20 5 5 GLN HG3 H 2.36 0.02 2 21 6 6 CYS HA H 5.04 0.02 1 22 6 6 CYS HB2 H 3.40 0.02 2 23 6 6 CYS HB3 H 2.83 0.02 2 24 7 7 CYS HA H 4.86 0.02 1 25 7 7 CYS HB2 H 3.75 0.02 2 26 7 7 CYS HB3 H 3.43 0.02 2 27 8 8 THR H H 7.83 0.02 1 28 8 8 THR HA H 4.09 0.02 1 29 8 8 THR HB H 4.38 0.02 1 30 8 8 THR HG2 H 1.17 0.02 1 31 9 9 SER H H 7.16 0.02 1 32 9 9 SER HA H 4.76 0.02 1 33 9 9 SER HB2 H 4.01 0.02 2 34 9 9 SER HB3 H 3.87 0.02 2 35 10 10 ILE H H 7.95 0.02 1 36 10 10 ILE HA H 4.28 0.02 1 37 10 10 ILE HB H 1.57 0.02 1 38 10 10 ILE HD1 H 0.50 0.02 1 39 10 10 ILE HG12 H 1.10 0.02 2 40 10 10 ILE HG13 H 0.40 0.02 2 41 10 10 ILE HG2 H 0.66 0.02 1 42 11 11 CYS HA H 4.95 0.02 1 43 11 11 CYS HB2 H 3.24 0.02 2 44 11 11 CYS HB3 H 2.97 0.02 2 45 12 12 SER HA H 4.63 0.02 1 46 12 12 SER HB2 H 4.18 0.02 2 47 12 12 SER HB3 H 4.02 0.02 2 48 13 13 LEU HA H 3.89 0.02 1 49 13 13 LEU HB2 H 1.53 0.02 2 50 13 13 LEU HB3 H 1.43 0.02 2 51 13 13 LEU HD1 H 0.85 0.02 2 52 13 13 LEU HD2 H 0.78 0.02 2 53 13 13 LEU HG H 1.53 0.02 1 54 14 14 TYR H H 7.69 0.02 1 55 14 14 TYR HA H 4.32 0.02 1 56 14 14 TYR HB2 H 3.02 0.02 2 57 14 14 TYR HB3 H 3.02 0.02 2 58 14 14 TYR HD1 H 7.14 0.02 3 59 14 14 TYR HE1 H 6.88 0.02 3 60 15 15 GLN H H 7.48 0.02 1 61 15 15 GLN HA H 3.97 0.02 1 62 15 15 GLN HB2 H 2.35 0.02 2 63 15 15 GLN HB3 H 2.23 0.02 2 64 15 15 GLN HG2 H 2.42 0.02 1 65 16 16 LEU H H 7.87 0.02 1 66 16 16 LEU HA H 4.10 0.02 1 67 16 16 LEU HB2 H 1.94 0.02 2 68 16 16 LEU HD1 H 0.73 0.02 2 69 16 16 LEU HD2 H 0.70 0.02 2 70 16 16 LEU HG H 1.79 0.02 1 71 17 17 GLU H H 8.13 0.02 1 72 17 17 GLU HA H 4.19 0.02 1 73 17 17 GLU HB2 H 2.18 0.02 2 74 17 17 GLU HB3 H 2.18 0.02 2 75 17 17 GLU HG2 H 2.48 0.02 2 76 17 17 GLU HG3 H 2.32 0.02 2 77 18 18 ASN H H 7.34 0.02 1 78 18 18 ASN HA H 4.49 0.02 1 79 18 18 ASN HB2 H 2.65 0.02 2 80 18 18 ASN HB3 H 2.57 0.02 2 81 19 19 TYR H H 7.99 0.02 1 82 19 19 TYR HA H 4.32 0.02 1 83 19 19 TYR HB2 H 3.39 0.02 2 84 19 19 TYR HB3 H 2.88 0.02 2 85 19 19 TYR HD1 H 7.37 0.02 3 86 19 19 TYR HE1 H 6.83 0.02 3 87 20 20 CYS H H 7.42 0.02 1 88 20 20 CYS HA H 5.15 0.02 1 89 20 20 CYS HB2 H 3.33 0.02 2 90 20 20 CYS HB3 H 2.85 0.02 2 91 21 21 ASN H H 8.08 0.02 1 92 21 21 ASN HA H 4.49 0.02 1 93 21 21 ASN HB2 H 2.79 0.02 2 94 21 21 ASN HB3 H 2.66 0.02 2 stop_ save_ save_ALO-A3_A_chain_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 1 PHE HA H 4.10 0.02 1 2 1 1 PHE HB2 H 3.13 0.02 2 3 1 1 PHE HB3 H 3.14 0.02 2 4 1 1 PHE HD1 H 7.22 0.02 3 5 1 1 PHE HD2 H 7.22 0.02 3 6 1 1 PHE HE1 H 7.33 0.02 3 7 1 1 PHE HE2 H 7.33 0.02 3 8 2 2 VAL H H 8.03 0.02 1 9 2 2 VAL HA H 4.05 0.02 1 10 2 2 VAL HB H 1.94 0.02 1 11 2 2 VAL HG1 H 0.83 0.02 2 12 2 2 VAL HG2 H 0.83 0.02 2 13 3 3 ASN HA H 4.62 0.02 1 14 3 3 ASN HB2 H 2.82 0.02 2 15 3 3 ASN HB3 H 2.73 0.02 2 16 4 4 GLN HA H 4.49 0.02 1 17 4 4 GLN HB2 H 2.02 0.02 2 18 4 4 GLN HB3 H 1.98 0.02 2 19 4 4 GLN HG2 H 2.20 0.02 2 20 4 4 GLN HG3 H 2.15 0.02 2 21 5 5 HIS HA H 4.43 0.02 1 22 5 5 HIS HB2 H 3.50 0.02 2 23 5 5 HIS HB3 H 3.18 0.02 2 24 6 6 LEU H H 9.02 0.02 1 25 6 6 LEU HA H 4.60 0.02 1 26 6 6 LEU HB2 H 1.75 0.02 2 27 6 6 LEU HB3 H 0.85 0.02 2 28 6 6 LEU HD1 H 0.68 0.02 2 29 6 6 LEU HD2 H 0.75 0.02 2 30 6 6 LEU HG H 1.63 0.02 1 31 7 7 CYS H H 8.91 0.02 1 32 7 7 CYS HA H 4.96 0.02 1 33 7 7 CYS HB2 H 3.23 0.02 1 34 7 7 CYS HB3 H 2.98 0.02 1 35 8 8 GLY HA2 H 4.06 0.02 2 36 8 8 GLY HA3 H 3.93 0.02 2 37 10 10 ASP H H 8.03 0.02 1 38 10 10 ASP HA H 4.42 0.02 1 39 10 10 ASP HB2 H 3.03 0.02 2 40 10 10 ASP HB3 H 2.65 0.02 2 41 11 11 LEU H H 6.97 0.02 1 42 11 11 LEU HA H 3.92 0.02 1 43 11 11 LEU HB2 H 1.84 0.02 2 44 11 11 LEU HB3 H 1.15 0.02 2 45 11 11 LEU HD1 H 0.72 0.02 2 46 11 11 LEU HD2 H 0.65 0.02 2 47 11 11 LEU HG H 1.23 0.02 1 48 12 12 VAL H H 6.88 0.02 1 49 12 12 VAL HA H 3.09 0.02 1 50 12 12 VAL HB H 2.12 0.02 1 51 12 12 VAL HG1 H 1.01 0.02 2 52 12 12 VAL HG2 H 0.97 0.02 2 53 13 13 GLU H H 7.88 0.02 1 54 13 13 GLU HA H 4.06 0.02 1 55 13 13 GLU HB2 H 2.38 0.02 2 56 13 13 GLU HB3 H 2.08 0.02 2 57 14 14 ALA H H 7.55 0.02 1 58 14 14 ALA HA H 4.18 0.02 1 59 14 14 ALA HB H 1.38 0.02 1 60 15 15 LEU H H 8.03 0.02 1 61 15 15 LEU HA H 3.73 0.02 1 62 15 15 LEU HB2 H 0.95 0.02 1 63 15 15 LEU HB3 H 0.15 0.02 1 64 15 15 LEU HD1 H 0.53 0.02 2 65 15 15 LEU HD2 H 0.16 0.02 2 66 15 15 LEU HG H 1.28 0.02 1 67 16 16 TYR H H 8.07 0.02 1 68 16 16 TYR HA H 4.42 0.02 1 69 16 16 TYR HB2 H 3.17 0.02 2 70 16 16 TYR HB3 H 3.17 0.02 2 71 16 16 TYR HD1 H 7.32 0.02 1 72 16 16 TYR HD2 H 7.32 0.02 1 73 16 16 TYR HE1 H 6.86 0.02 1 74 16 16 TYR HE2 H 6.86 0.02 1 75 17 17 LEU H H 7.63 0.02 1 76 17 17 LEU HA H 4.13 0.02 1 77 17 17 LEU HB2 H 1.98 0.02 1 78 17 17 LEU HB3 H 1.74 0.02 1 79 17 17 LEU HD1 H 0.94 0.02 1 80 17 17 LEU HD2 H 0.94 0.02 1 81 18 18 VAL H H 8.45 0.02 1 82 18 18 VAL HA H 3.76 0.02 1 83 18 18 VAL HB H 1.98 0.02 1 84 18 18 VAL HG1 H 1.00 0.02 1 85 18 18 VAL HG2 H 0.86 0.02 1 86 19 19 CYS H H 8.82 0.02 1 87 19 19 CYS HA H 4.84 0.02 1 88 19 19 CYS HB2 H 3.32 0.02 1 89 19 19 CYS HB3 H 2.92 0.02 1 90 20 20 GLY H H 7.69 0.02 1 91 20 20 GLY HA2 H 3.93 0.02 1 92 20 20 GLY HA3 H 4.02 0.02 1 93 21 21 GLU HA H 4.21 0.02 1 94 21 21 GLU HB2 H 2.22 0.02 1 95 21 21 GLU HB3 H 2.06 0.02 1 96 21 21 GLU HG2 H 2.39 0.02 1 97 21 21 GLU HG3 H 2.39 0.02 1 98 22 22 ARG H H 8.14 0.02 1 99 22 22 ARG HA H 4.18 0.02 1 100 22 22 ARG HB2 H 2.19 0.02 2 101 22 22 ARG HB3 H 2.08 0.02 2 102 22 22 ARG HD2 H 3.40 0.02 2 103 22 22 ARG HD3 H 3.33 0.02 2 104 22 22 ARG HG2 H 1.88 0.02 2 105 22 22 ARG HG3 H 1.88 0.02 2 106 23 23 GLY H H 7.34 0.02 1 107 23 23 GLY HA2 H 4.15 0.02 2 108 23 23 GLY HA3 H 3.80 0.02 2 109 24 24 PHE H H 7.62 0.02 1 110 24 24 PHE HA H 5.23 0.02 1 111 24 24 PHE HB2 H 3.29 0.02 2 112 24 24 PHE HB3 H 2.93 0.02 2 113 24 24 PHE HD1 H 6.76 0.02 3 114 24 24 PHE HD2 H 6.76 0.02 3 115 24 24 PHE HE1 H 6.92 0.02 3 116 24 24 PHE HE2 H 6.92 0.02 3 117 24 24 PHE HZ H 6.99 0.02 1 118 25 25 PHE H H 8.58 0.02 1 119 25 25 PHE HA H 4.89 0.02 1 120 25 25 PHE HB2 H 3.23 0.02 2 121 25 25 PHE HB3 H 3.22 0.02 2 122 25 25 PHE HD1 H 7.24 0.02 3 123 25 25 PHE HD2 H 7.24 0.02 3 124 25 25 PHE HE1 H 7.34 0.02 3 125 25 25 PHE HE2 H 7.34 0.02 3 126 26 26 TYR H H 8.64 0.02 1 127 26 26 TYR HA H 4.59 0.02 1 128 26 26 TYR HB2 H 2.91 0.02 2 129 26 26 TYR HB3 H 2.83 0.02 2 130 26 26 TYR HD1 H 6.96 0.02 3 131 26 26 TYR HD2 H 6.96 0.02 3 132 26 26 TYR HE1 H 6.69 0.02 3 133 26 26 TYR HE2 H 6.69 0.02 3 134 27 27 THR H H 7.83 0.02 1 135 27 27 THR HA H 4.44 0.02 1 136 27 27 THR HB H 4.08 0.02 1 137 27 27 THR HG2 H 1.25 0.02 2 138 28 28 LYS HA H 4.34 0.02 1 139 28 28 LYS HB2 H 1.80 0.02 2 140 28 28 LYS HB3 H 1.73 0.02 2 141 28 28 LYS HD2 H 1.65 0.02 2 142 28 28 LYS HD3 H 1.65 0.02 2 143 28 28 LYS HE2 H 2.94 0.02 2 144 28 28 LYS HE3 H 2.94 0.02 2 145 28 28 LYS HG2 H 1.44 0.02 2 146 28 28 LYS HG3 H 1.44 0.02 2 147 29 29 PRO HA H 4.50 0.02 1 148 29 29 PRO HB2 H 2.30 0.02 2 149 29 29 PRO HB3 H 2.07 0.02 2 150 29 29 PRO HD2 H 3.78 0.02 2 151 29 29 PRO HD3 H 3.63 0.02 2 152 29 29 PRO HG2 H 1.99 0.02 2 153 29 29 PRO HG3 H 1.99 0.02 2 154 30 30 THR H H 7.84 0.02 1 155 30 30 THR HA H 4.10 0.02 1 156 30 30 THR HB H 4.23 0.02 1 157 30 30 THR HG2 H 1.18 0.02 2 stop_ save_