data_17108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF HUMAN INSULIN MUTANT ILE-A2-LEU, VAL-A3-LEU 2 HIS-B10-ASP, PRO-B28-LYS, LYS-B29-PRO, 20 STRUCTURES ; _BMRB_accession_number 17108 _BMRB_flat_file_name bmr17108.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Wan Z. L. . 2 Hua Q. X. . 3 Huang K. . . 4 Hu S. Q. . 5 Philips N. B. . 6 Katsoyannis J. Whitt . 7 Weiss M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 293 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17107 'GLY-B20-D-ALA, GLY-B23 2 PRO-B28-LYS, LYS-B29-PRO' stop_ _Original_release_date 2012-08-02 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chiral Protein Engineering and its Application in G Health' _Citation_status 'in preparation' _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 Wan Z. L. . 2 Hua Q. X. . 3 Huang K. . . 4 Hu S. Q. . 5 Philips N. B. . 6 Whittaker J. . . 7 Katsoyannis P. G. . 8 Weiss M. A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Insulin Mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Insulin Mutant, 1' $entity_1 'Human Insulin Mutant, 2' $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2434.771 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GLLEQCCHSICSLYQLENYC N ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 LEU 4 GLU 5 GLN 6 CYS 7 CYS 8 HIS 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 2014-03-04 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 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 21 100.00 100.00 7.05e-05 PDB 3V19 "Forestalling Insulin Fibrillation By Insertion Of A Chiral Clamp Mechanism-Based Application Of Protein Engineering To Global H" 100.00 21 100.00 100.00 7.05e-05 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human Insulin' _Molecular_mass 3410.921 _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 2015-01-30 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 15454 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 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 $entity_1 'recombinant technology' . Escherichia coli . pBR322 $entity_2 'recombinant technology' . Escherichia coli . pBR22 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 $entity_1 0.5 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.5 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 7.0 . pH pressure . . mbar temperature 298 . K 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 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human Insulin Mutant, 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 1 1 GLY HA2 H 3.97 0.01 1 2 1 1 GLY HA3 H 3.97 0.01 1 3 2 2 LEU H H 8.62 0.01 1 4 2 2 LEU HA H 4.04 0.01 1 5 2 2 LEU HB2 H 1.36 0.01 1 6 2 2 LEU HB3 H 1.36 0.01 1 7 2 2 LEU HD1 H 0.67 0.01 1 8 2 2 LEU HD2 H 0.67 0.01 1 9 2 2 LEU HG H 1.50 0.01 1 10 3 3 LEU H H 8.35 0.01 1 11 3 3 LEU HA H 3.98 0.01 1 12 3 3 LEU HB2 H 1.64 0.01 2 13 3 3 LEU HB3 H 1.50 0.01 2 14 3 3 LEU HD1 H 0.77 0.01 2 15 3 3 LEU HD2 H 0.83 0.01 2 16 3 3 LEU HG H 1.53 0.01 1 17 4 4 GLU H H 8.08 0.01 1 18 4 4 GLU HA H 4.02 0.01 1 19 4 4 GLU HB2 H 2.07 0.01 1 20 4 4 GLU HB3 H 2.07 0.01 1 21 4 4 GLU HG2 H 2.48 0.01 2 22 4 4 GLU HG3 H 2.40 0.01 2 23 5 5 GLN H H 8.31 0.01 1 24 5 5 GLN HA H 4.13 0.01 1 25 5 5 GLN HB2 H 2.20 0.01 2 26 5 5 GLN HB3 H 2.12 0.01 2 27 5 5 GLN HE21 H 6.95 0.01 2 28 5 5 GLN HE22 H 7.54 0.01 2 29 5 5 GLN HG2 H 2.43 0.01 2 30 5 5 GLN HG3 H 2.49 0.01 2 31 6 6 CYS H H 8.35 0.01 1 32 6 6 CYS HA H 4.94 0.01 1 33 6 6 CYS HB2 H 3.40 0.01 2 34 6 6 CYS HB3 H 2.83 0.01 2 35 7 7 CYS H H 7.87 0.01 1 36 7 7 CYS HA H 4.77 0.01 1 37 7 7 CYS HB2 H 3.60 0.01 2 38 7 7 CYS HB3 H 3.00 0.01 2 39 8 8 HIS H H 8.21 0.01 1 40 8 8 HIS HA H 4.59 0.01 1 41 8 8 HIS HB2 H 3.50 0.01 2 42 8 8 HIS HB3 H 3.28 0.01 2 43 8 8 HIS HD2 H 7.32 0.01 1 44 8 8 HIS HE1 H 8.71 0.01 1 45 9 9 SER H H 7.63 0.01 1 46 9 9 SER HA H 4.76 0.01 1 47 9 9 SER HB2 H 4.07 0.01 2 48 9 9 SER HB3 H 3.93 0.01 2 49 10 10 ILE H H 7.99 0.01 1 50 10 10 ILE HA H 4.39 0.01 1 51 10 10 ILE HB H 1.70 0.01 1 52 10 10 ILE HD1 H 0.61 0.01 1 53 10 10 ILE HG12 H 1.26 0.01 1 54 10 10 ILE HG13 H 1.26 0.01 1 55 10 10 ILE HG2 H 0.72 0.01 1 56 11 11 CYS H H 9.52 0.01 1 57 11 11 CYS HA H 4.95 0.01 1 58 11 11 CYS HB2 H 3.19 0.01 1 59 11 11 CYS HB3 H 3.19 0.01 1 60 12 12 SER H H 8.81 0.01 1 61 12 12 SER HA H 4.64 0.01 1 62 12 12 SER HB2 H 4.32 0.01 2 63 12 12 SER HB3 H 4.01 0.01 2 64 13 13 LEU H H 8.67 0.01 1 65 13 13 LEU HA H 3.89 0.01 1 66 13 13 LEU HB2 H 1.40 0.01 1 67 13 13 LEU HB3 H 1.40 0.01 1 68 13 13 LEU HD1 H 0.83 0.01 2 69 13 13 LEU HD2 H 0.77 0.01 2 70 13 13 LEU HG H 1.46 0.01 1 71 14 14 TYR H H 7.57 0.01 1 72 14 14 TYR HA H 4.19 0.01 1 73 14 14 TYR HB2 H 3.02 0.01 1 74 14 14 TYR HB3 H 2.94 0.01 1 75 14 14 TYR HD1 H 7.08 0.01 1 76 14 14 TYR HD2 H 7.08 0.01 1 77 14 14 TYR HE1 H 6.85 0.01 1 78 14 14 TYR HE2 H 6.85 0.01 1 79 15 15 GLN H H 7.59 0.01 1 80 15 15 GLN HA H 4.03 0.01 1 81 15 15 GLN HB2 H 2.40 0.01 2 82 15 15 GLN HB3 H 2.07 0.01 2 83 15 15 GLN HG2 H 2.46 0.01 1 84 15 15 GLN HG3 H 2.46 0.01 1 85 16 16 LEU H H 8.02 0.01 1 86 16 16 LEU HA H 4.15 0.01 1 87 16 16 LEU HB2 H 1.95 0.01 2 88 16 16 LEU HB3 H 1.52 0.01 2 89 16 16 LEU HD1 H 0.80 0.01 2 90 16 16 LEU HD2 H 0.90 0.01 2 91 16 16 LEU HG H 1.76 0.01 1 92 17 17 GLU H H 8.08 0.01 1 93 17 17 GLU HA H 4.20 0.01 1 94 17 17 GLU HB2 H 2.13 0.01 2 95 17 17 GLU HB3 H 2.08 0.01 2 96 17 17 GLU HG2 H 2.58 0.01 2 97 17 17 GLU HG3 H 2.40 0.01 2 98 18 18 ASN H H 7.44 0.01 1 99 18 18 ASN HA H 4.50 0.01 1 100 18 18 ASN HB2 H 2.65 0.01 2 101 18 18 ASN HB3 H 2.59 0.01 2 102 18 18 ASN HD21 H 6.61 0.01 2 103 18 18 ASN HD22 H 7.23 0.01 2 104 19 19 TYR H H 7.97 0.01 1 105 19 19 TYR HA H 4.40 0.01 1 106 19 19 TYR HB2 H 3.38 0.01 2 107 19 19 TYR HB3 H 2.94 0.01 2 108 19 19 TYR HD1 H 7.29 0.01 1 109 19 19 TYR HD2 H 7.29 0.01 1 110 19 19 TYR HE1 H 6.80 0.01 1 111 19 19 TYR HE2 H 6.80 0.01 1 112 20 20 CYS H H 7.40 0.01 1 113 20 20 CYS HA H 4.95 0.01 1 114 20 20 CYS HB2 H 3.26 0.01 2 115 20 20 CYS HB3 H 2.84 0.01 2 116 21 21 ASN H H 8.29 0.01 1 117 21 21 ASN HA H 4.75 0.01 1 118 21 21 ASN HB2 H 2.89 0.01 2 119 21 21 ASN HB3 H 2.75 0.01 2 120 21 21 ASN HD21 H 6.70 0.01 1 121 21 21 ASN HD22 H 7.55 0.01 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human Insulin Mutant, 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 4.31 0.01 1 2 1 1 PHE HB2 H 3.19 0.01 1 3 1 1 PHE HB3 H 3.19 0.01 1 4 1 1 PHE HD1 H 7.23 0.01 1 5 1 1 PHE HD2 H 7.23 0.01 1 6 2 2 VAL H H 8.24 0.01 1 7 2 2 VAL HA H 4.15 0.01 1 8 2 2 VAL HB H 1.95 0.01 1 9 2 2 VAL HG1 H 0.88 0.01 1 10 2 2 VAL HG2 H 0.88 0.01 1 11 3 3 ASN H H 8.51 0.01 1 12 3 3 ASN HA H 4.73 0.01 1 13 3 3 ASN HB2 H 2.78 0.01 1 14 3 3 ASN HB3 H 2.78 0.01 1 15 3 3 ASN HD21 H 6.98 0.01 1 16 3 3 ASN HD22 H 7.61 0.01 1 17 4 4 GLN H H 8.43 0.01 1 18 4 4 GLN HA H 4.45 0.01 1 19 4 4 GLN HB2 H 2.10 0.01 2 20 4 4 GLN HB3 H 1.92 0.01 2 21 4 4 GLN HE21 H 6.85 0.01 2 22 4 4 GLN HE22 H 7.36 0.01 2 23 4 4 GLN HG2 H 2.22 0.01 2 24 4 4 GLN HG3 H 2.27 0.01 2 25 5 5 HIS H H 8.62 0.01 1 26 5 5 HIS HA H 4.60 0.01 1 27 5 5 HIS HB2 H 3.54 0.01 2 28 5 5 HIS HB3 H 3.28 0.01 2 29 5 5 HIS HD2 H 7.34 0.01 1 30 5 5 HIS HE1 H 8.61 0.01 1 31 6 6 LEU HA H 4.52 0.01 1 32 6 6 LEU HB2 H 1.72 0.01 2 33 6 6 LEU HB3 H 1.02 0.01 2 34 6 6 LEU HD1 H 0.78 0.01 2 35 6 6 LEU HD2 H 0.90 0.01 2 36 6 6 LEU HG H 1.61 0.01 1 37 7 7 CYS H H 8.31 0.01 1 38 7 7 CYS HA H 4.82 0.01 1 39 7 7 CYS HB2 H 3.24 0.01 2 40 7 7 CYS HB3 H 3.02 0.01 2 41 8 8 GLY H H 8.77 0.01 1 42 8 8 GLY HA2 H 4.02 0.01 2 43 8 8 GLY HA3 H 3.92 0.01 2 44 9 9 SER H H 8.92 0.01 1 45 9 9 SER HA H 4.21 0.01 1 46 9 9 SER HB2 H 3.98 0.01 1 47 9 9 SER HB3 H 3.98 0.01 1 48 10 10 ASP H H 8.30 0.01 1 49 10 10 ASP HA H 4.54 0.01 1 50 10 10 ASP HB2 H 3.15 0.01 2 51 10 10 ASP HB3 H 2.90 0.01 2 52 11 11 LEU H H 7.33 0.01 1 53 11 11 LEU HA H 4.02 0.01 1 54 11 11 LEU HB2 H 1.85 0.01 2 55 11 11 LEU HB3 H 1.27 0.01 2 56 11 11 LEU HD1 H 0.76 0.01 1 57 11 11 LEU HD2 H 0.76 0.01 1 58 11 11 LEU HG H 1.38 0.01 1 59 12 12 VAL H H 7.25 0.01 1 60 12 12 VAL HA H 3.34 0.01 1 61 12 12 VAL HB H 2.12 0.01 1 62 12 12 VAL HG1 H 0.98 0.01 1 63 12 12 VAL HG2 H 0.98 0.01 1 64 13 13 GLU H H 7.92 0.01 1 65 13 13 GLU HA H 4.15 0.01 1 66 13 13 GLU HB2 H 2.19 0.01 2 67 13 13 GLU HB3 H 2.11 0.01 2 68 13 13 GLU HG2 H 2.55 0.01 1 69 13 13 GLU HG3 H 2.55 0.01 1 70 14 14 ALA H H 7.83 0.01 1 71 14 14 ALA HA H 4.10 0.01 1 72 14 14 ALA HB H 1.48 0.01 1 73 15 15 LEU H H 8.10 0.01 1 74 15 15 LEU HA H 3.88 0.01 1 75 15 15 LEU HB2 H 1.36 0.01 1 76 15 15 LEU HB3 H 1.36 0.01 1 77 15 15 LEU HD1 H 0.67 0.01 2 78 15 15 LEU HD2 H 0.45 0.01 2 79 15 15 LEU HG H 1.48 0.01 1 80 16 16 TYR H H 8.18 0.01 1 81 16 16 TYR HA H 4.30 0.01 1 82 16 16 TYR HB2 H 3.17 0.01 1 83 16 16 TYR HB3 H 3.17 0.01 1 84 16 16 TYR HD1 H 7.15 0.01 1 85 16 16 TYR HD2 H 7.15 0.01 1 86 16 16 TYR HE1 H 6.80 0.01 1 87 16 16 TYR HE2 H 6.80 0.01 1 88 17 17 LEU H H 7.89 0.01 1 89 17 17 LEU HA H 4.10 0.01 1 90 17 17 LEU HB2 H 1.95 0.01 2 91 17 17 LEU HB3 H 1.67 0.01 2 92 17 17 LEU HD1 H 0.94 0.01 1 93 17 17 LEU HD2 H 0.94 0.01 1 94 17 17 LEU HG H 1.86 0.01 1 95 18 18 VAL H H 8.53 0.01 1 96 18 18 VAL HA H 3.87 0.01 1 97 18 18 VAL HB H 2.11 0.01 1 98 18 18 VAL HG1 H 1.04 0.01 2 99 18 18 VAL HG2 H 0.89 0.01 2 100 19 19 CYS H H 8.74 0.01 1 101 19 19 CYS HA H 4.82 0.01 1 102 19 19 CYS HB2 H 3.27 0.01 2 103 19 19 CYS HB3 H 2.94 0.01 2 104 20 20 GLY H H 7.79 0.01 1 105 20 20 GLY HA2 H 3.96 0.01 1 106 20 20 GLY HA3 H 3.96 0.01 1 107 21 21 GLU H H 8.53 0.01 1 108 21 21 GLU HA H 4.24 0.01 1 109 21 21 GLU HB2 H 2.21 0.01 2 110 21 21 GLU HB3 H 2.11 0.01 2 111 21 21 GLU HG2 H 2.55 0.01 1 112 21 21 GLU HG3 H 2.55 0.01 1 113 22 22 ARG H H 8.03 0.01 1 114 22 22 ARG HA H 4.23 0.01 1 115 22 22 ARG HB2 H 1.99 0.01 1 116 22 22 ARG HB3 H 1.99 0.01 1 117 22 22 ARG HD2 H 3.29 0.01 1 118 22 22 ARG HD3 H 3.29 0.01 1 119 22 22 ARG HG2 H 1.80 0.01 1 120 22 22 ARG HG3 H 1.80 0.01 1 121 23 23 GLY H H 7.67 0.01 1 122 23 23 GLY HA2 H 4.06 0.01 2 123 23 23 GLY HA3 H 3.85 0.01 2 124 24 24 PHE H H 7.75 0.01 1 125 24 24 PHE HA H 4.93 0.01 1 126 24 24 PHE HB2 H 3.10 0.01 2 127 24 24 PHE HB3 H 2.94 0.01 2 128 24 24 PHE HD1 H 6.91 0.01 1 129 24 24 PHE HD2 H 6.91 0.01 1 130 24 24 PHE HE1 H 7.04 0.01 1 131 24 24 PHE HE2 H 7.04 0.01 1 132 25 25 PHE H H 8.33 0.01 1 133 25 25 PHE HA H 4.71 0.01 1 134 25 25 PHE HB2 H 3.11 0.01 1 135 25 25 PHE HB3 H 3.07 0.01 1 136 25 25 PHE HD1 H 7.10 0.01 1 137 25 25 PHE HD2 H 7.10 0.01 1 138 25 25 PHE HE1 H 7.29 0.01 1 139 25 25 PHE HE2 H 7.29 0.01 1 140 26 26 TYR H H 8.01 0.01 1 141 26 26 TYR HA H 4.65 0.01 1 142 26 26 TYR HB2 H 3.00 0.01 1 143 26 26 TYR HB3 H 2.96 0.01 1 144 26 26 TYR HD1 H 7.07 0.01 1 145 26 26 TYR HD2 H 7.07 0.01 1 146 26 26 TYR HE1 H 6.77 0.01 1 147 26 26 TYR HE2 H 6.77 0.01 1 148 27 27 THR H H 7.84 0.01 1 149 27 27 THR HA H 4.38 0.01 1 150 27 27 THR HB H 4.13 0.01 1 151 27 27 THR HG2 H 1.18 0.01 1 152 28 28 LYS H H 8.24 0.01 1 153 28 28 LYS HA H 4.50 0.01 1 154 28 28 LYS HB2 H 1.83 0.01 2 155 28 28 LYS HB3 H 1.74 0.01 2 156 28 28 LYS HD2 H 1.74 0.01 1 157 28 28 LYS HD3 H 1.74 0.01 1 158 28 28 LYS HE2 H 3.20 0.01 1 159 28 28 LYS HE3 H 3.20 0.01 1 160 28 28 LYS HG2 H 1.47 0.01 1 161 28 28 LYS HG3 H 1.47 0.01 1 162 29 29 PRO HA H 4.52 0.01 1 163 29 29 PRO HB2 H 2.30 0.01 1 164 29 29 PRO HB3 H 2.30 0.01 1 165 29 29 PRO HD2 H 3.64 0.01 2 166 29 29 PRO HD3 H 3.79 0.01 2 167 29 29 PRO HG2 H 1.97 0.01 1 168 29 29 PRO HG3 H 1.97 0.01 1 169 30 30 THR H H 8.13 0.01 1 170 30 30 THR HA H 4.52 0.01 1 171 30 30 THR HB H 4.43 0.01 1 172 30 30 THR HG2 H 1.20 0.01 1 stop_ save_