data_34070 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Biosynthetic engineered A22S-B3K-B31R human insulin monomer structure in water/acetonitrile solutions. ; _BMRB_accession_number 34070 _BMRB_flat_file_name bmr34070.str _Entry_type original _Submission_date 2016-11-24 _Accession_date 2016-11-24 _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 Bocian W. . . 2 Kozerski L. . . 3 Bednarek E. . . 4 Sitkowski J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 295 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-04 original BMRB . stop_ _Original_release_date 2017-07-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and pharmaceutical formulation development of a new long-acting recombinant human insulin analog studied by NMR and MS. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28024260 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bednarek E. . . 2 Sitkowski J. . . 3 Bocian W. . . 4 Borowicz P. . . 5 Pucienniczak G. . . 6 Stadnik D. . . 7 Surmacz-Chwedoruk W. . . 8 Jaworska B. . . 9 Kozerski L. . . stop_ _Journal_abbreviation 'J. Pharm. Biomed. Anal.' _Journal_volume 135 _Journal_issue . _Journal_ISSN 1873-264X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 126 _Page_last 132 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Insulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _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 Insulin _Molecular_mass 2470.776 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GIVEQCCTSICSLYQLENYC NS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 VAL 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 22 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Insulin _Molecular_mass 3606.224 _Mol_thiol_state . _Details . _Residue_count 31 _Mol_residue_sequence ; FVKQHLCGSHLVEALYLVCG ERGFFYTPKTR ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 VAL 3 LYS 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 THR 31 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens INS $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens INS 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 . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.5 mM None Insulin, 73 % None H2O, 27 % 2H CD3CN, H2O / CD3CN' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling CD3CN 27 % [U-2H] H2O 73 % 'natural abundance' $entity_1 2.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2.5 mM None Insulin, 73 % 2H D2O, 27 % 2H CD3CN, D2O / CD3CN' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling CD3CN 27 % [U-2H] D2O 73 % [U-2H] $entity_1 2.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 1 . mM pH 2.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal direct . . . 1.0 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 1 1 GLY HA2 H 3.942 0.005 2 2 1 1 GLY HA3 H 3.942 0.005 2 3 2 2 ILE H H 8.414 0.001 1 4 2 2 ILE HA H 3.946 0.001 1 5 2 2 ILE HB H 1.321 0.015 1 6 2 2 ILE HG12 H 1.181 0.011 2 7 2 2 ILE HG13 H 0.930 0.001 2 8 2 2 ILE HG2 H 0.739 0.001 1 9 2 2 ILE HD1 H 0.649 0.002 1 10 3 3 VAL H H 7.961 0.001 1 11 3 3 VAL HA H 3.643 0.001 1 12 3 3 VAL HB H 1.976 0.003 1 13 3 3 VAL HG1 H 0.924 0.002 1 14 3 3 VAL HG2 H 0.872 0.002 1 15 4 4 GLU H H 8.072 0.005 1 16 4 4 GLU HA H 4.201 0.001 1 17 4 4 GLU HB2 H 2.056 0.000 2 18 4 4 GLU HB3 H 1.980 0.004 2 19 4 4 GLU HG2 H 2.466 0.003 2 20 5 5 GLN H H 8.235 0.002 1 21 5 5 GLN HA H 4.003 0.002 1 22 5 5 GLN HB2 H 2.067 0.006 2 23 5 5 GLN HB3 H 2.002 0.001 2 24 5 5 GLN HG2 H 2.425 0.001 2 25 5 5 GLN HG3 H 2.344 0.001 2 26 5 5 GLN HE21 H 7.431 0.004 2 27 5 5 GLN HE22 H 6.773 0.000 2 28 6 6 CYS H H 8.158 0.002 1 29 6 6 CYS HA H 4.834 0.009 1 30 6 6 CYS HB2 H 3.280 0.002 2 31 6 6 CYS HB3 H 2.821 0.001 2 32 7 7 CYS H H 8.252 0.002 1 33 7 7 CYS HA H 4.782 0.001 1 34 7 7 CYS HB2 H 3.722 0.001 2 35 7 7 CYS HB3 H 3.279 0.002 2 36 8 8 THR H H 8.077 0.001 1 37 8 8 THR HA H 4.012 0.001 1 38 8 8 THR HB H 4.346 0.002 1 39 8 8 THR HG2 H 1.210 0.001 1 40 9 9 SER H H 7.374 0.003 1 41 9 9 SER HA H 4.705 0.009 1 42 9 9 SER HB2 H 3.999 0.006 2 43 9 9 SER HB3 H 3.833 0.002 2 44 10 10 ILE H H 7.767 0.001 1 45 10 10 ILE HA H 4.412 0.000 1 46 10 10 ILE HB H 1.548 0.004 1 47 10 10 ILE HG12 H 1.089 0.015 2 48 10 10 ILE HG13 H 0.495 0.001 2 49 10 10 ILE HG2 H 0.634 0.001 1 50 10 10 ILE HD1 H 0.505 0.023 1 51 11 11 CYS H H 9.460 0.001 1 52 11 11 CYS HA H 5.024 0.004 1 53 11 11 CYS HB2 H 3.263 0.007 2 54 11 11 CYS HB3 H 3.110 0.001 2 55 12 12 SER H H 8.654 0.002 1 56 12 12 SER HA H 4.562 0.002 1 57 12 12 SER HB2 H 4.279 0.000 2 58 12 12 SER HB3 H 3.943 0.002 2 59 13 13 LEU H H 8.521 0.001 1 60 13 13 LEU HA H 3.879 0.044 1 61 13 13 LEU HB2 H 1.375 0.003 2 62 13 13 LEU HB3 H 1.455 0.001 2 63 13 13 LEU HG H 1.423 0.000 1 64 13 13 LEU HD1 H 0.803 0.002 1 65 13 13 LEU HD2 H 0.752 0.002 1 66 14 14 TYR H H 7.486 0.001 1 67 14 14 TYR HA H 4.106 0.002 1 68 14 14 TYR HB2 H 2.942 0.008 2 69 14 14 TYR HB3 H 2.903 0.002 2 70 14 14 TYR HD1 H 7.041 0.003 3 71 14 14 TYR HD2 H 7.041 0.003 3 72 14 14 TYR HE1 H 6.814 0.003 3 73 14 14 TYR HE2 H 6.814 0.003 3 74 15 15 GLN H H 7.500 0.002 1 75 15 15 GLN HA H 3.935 0.005 1 76 15 15 GLN HB3 H 1.978 0.003 2 77 15 15 GLN HG2 H 2.411 0.005 2 78 15 15 GLN HG3 H 2.326 0.015 2 79 15 15 GLN HE21 H 7.043 0.002 2 80 15 15 GLN HE22 H 6.885 0.000 2 81 16 16 LEU H H 7.935 0.002 1 82 16 16 LEU HA H 4.109 0.001 1 83 16 16 LEU HB2 H 1.560 0.005 2 84 16 16 LEU HB3 H 1.869 0.004 2 85 16 16 LEU HG H 1.705 0.002 1 86 16 16 LEU HD1 H 0.804 0.004 1 87 16 16 LEU HD2 H 0.758 0.009 1 88 17 17 GLU HA H 4.089 0.003 1 89 17 17 GLU HB2 H 2.062 0.004 2 90 17 17 GLU HG2 H 2.510 0.000 2 91 17 17 GLU HG3 H 2.295 0.002 2 92 18 18 ASN H H 7.476 0.001 1 93 18 18 ASN HA H 4.395 0.003 1 94 18 18 ASN HB2 H 2.574 0.004 2 95 18 18 ASN HB3 H 2.492 0.004 2 96 18 18 ASN HD21 H 7.133 0.002 2 97 18 18 ASN HD22 H 6.348 0.001 2 98 19 19 TYR H H 7.853 0.001 1 99 19 19 TYR HA H 4.356 0.010 1 100 19 19 TYR HB2 H 3.270 0.001 2 101 19 19 TYR HB3 H 2.964 0.002 2 102 19 19 TYR HD1 H 7.251 0.001 3 103 19 19 TYR HD2 H 7.251 0.001 3 104 19 19 TYR HE1 H 6.735 0.001 3 105 19 19 TYR HE2 H 6.735 0.001 3 106 20 20 CYS H H 7.550 0.001 1 107 20 20 CYS HA H 4.620 0.004 1 108 20 20 CYS HB2 H 3.178 0.003 2 109 20 20 CYS HB3 H 2.808 0.001 2 110 21 21 ASN H H 8.003 0.003 1 111 21 21 ASN HA H 4.739 0.002 1 112 21 21 ASN HB2 H 2.814 0.006 2 113 21 21 ASN HB3 H 2.644 0.004 2 114 21 21 ASN HD21 H 7.444 0.001 2 115 21 21 ASN HD22 H 6.664 0.000 2 116 22 22 SER H H 7.900 0.001 1 117 22 22 SER HA H 4.444 0.003 1 118 22 22 SER HB2 H 3.932 0.004 2 119 22 22 SER HB3 H 3.875 0.003 2 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 4.261 0.003 1 2 1 1 PHE HB2 H 3.151 0.002 2 3 1 1 PHE HD1 H 7.245 0.003 3 4 1 1 PHE HD2 H 7.245 0.003 3 5 1 1 PHE HZ H 7.328 0.001 1 6 2 2 VAL H H 8.060 0.003 1 7 2 2 VAL HA H 4.079 0.005 1 8 2 2 VAL HB H 1.902 0.004 1 9 2 2 VAL HG1 H 0.852 0.002 1 10 2 2 VAL HG2 H 0.859 0.009 1 11 3 3 LYS H H 8.192 0.002 1 12 3 3 LYS HA H 4.238 0.006 1 13 3 3 LYS HB3 H 1.648 0.002 2 14 3 3 LYS HG2 H 1.473 0.004 2 15 3 3 LYS HG3 H 1.375 0.006 2 16 3 3 LYS HD2 H 1.637 0.004 2 17 3 3 LYS HD3 H 1.637 0.004 2 18 3 3 LYS HE2 H 2.915 0.005 2 19 3 3 LYS HE3 H 2.915 0.005 2 20 4 4 GLN H H 8.092 0.002 1 21 4 4 GLN HA H 4.485 0.000 1 22 4 4 GLN HB2 H 2.024 0.004 2 23 4 4 GLN HB3 H 1.940 0.003 2 24 4 4 GLN HG2 H 2.231 0.002 2 25 4 4 GLN HG3 H 2.224 0.002 2 26 4 4 GLN HE21 H 7.338 0.001 2 27 4 4 GLN HE22 H 6.647 0.001 2 28 5 5 HIS H H 8.570 0.001 1 29 5 5 HIS HA H 4.497 0.023 1 30 5 5 HIS HB2 H 3.518 0.005 2 31 5 5 HIS HB3 H 3.180 0.001 2 32 5 5 HIS HD2 H 7.357 0.001 1 33 5 5 HIS HE1 H 8.496 0.001 1 34 6 6 LEU H H 8.942 0.002 1 35 6 6 LEU HA H 4.480 0.002 1 36 6 6 LEU HB2 H 1.694 0.001 2 37 6 6 LEU HB3 H 0.913 0.014 2 38 6 6 LEU HG H 1.555 0.004 1 39 6 6 LEU HD1 H 0.850 0.001 1 40 6 6 LEU HD2 H 0.712 0.004 1 41 7 7 CYS H H 8.217 0.001 1 42 7 7 CYS HA H 4.925 0.001 1 43 7 7 CYS HB2 H 3.200 0.007 2 44 7 7 CYS HB3 H 2.931 0.002 2 45 8 8 GLY H H 8.959 0.006 1 46 8 8 GLY HA2 H 3.965 0.000 2 47 8 8 GLY HA3 H 3.781 0.003 2 48 9 9 SER H H 8.968 0.001 1 49 9 9 SER HA H 4.064 0.001 1 50 9 9 SER HB2 H 3.846 0.002 2 51 9 9 SER HB3 H 3.846 0.002 2 52 10 10 HIS H H 7.952 0.001 1 53 10 10 HIS HA H 4.474 0.001 1 54 10 10 HIS HB2 H 3.525 0.005 2 55 10 10 HIS HB3 H 3.242 0.008 2 56 10 10 HIS HD2 H 7.430 0.000 1 57 10 10 HIS HE1 H 8.637 0.000 1 58 11 11 LEU H H 7.013 0.001 1 59 11 11 LEU HA H 3.981 0.003 1 60 11 11 LEU HB2 H 1.862 0.001 2 61 11 11 LEU HB3 H 1.178 0.003 2 62 11 11 LEU HG H 1.335 0.005 1 63 11 11 LEU HD1 H 0.797 0.005 1 64 11 11 LEU HD2 H 0.725 0.003 1 65 12 12 VAL H H 7.248 0.001 1 66 12 12 VAL HA H 3.358 0.003 1 67 12 12 VAL HB H 2.040 0.006 1 68 12 12 VAL HG1 H 0.949 0.003 1 69 12 12 VAL HG2 H 0.907 0.001 1 70 13 13 GLU H H 7.955 0.001 1 71 13 13 GLU HA H 4.055 0.003 1 72 13 13 GLU HB2 H 2.128 0.003 2 73 13 13 GLU HB3 H 2.051 0.005 2 74 13 13 GLU HG2 H 2.504 0.006 2 75 14 14 ALA H H 7.729 0.001 1 76 14 14 ALA HA H 4.060 0.003 1 77 14 14 ALA HB H 1.455 0.001 1 78 15 15 LEU H H 8.084 0.001 1 79 15 15 LEU HA H 3.923 0.001 1 80 15 15 LEU HB2 H 1.545 0.003 2 81 15 15 LEU HB3 H 1.130 0.002 2 82 15 15 LEU HD1 H 0.696 0.006 1 83 15 15 LEU HD2 H 0.554 0.001 1 84 16 16 TYR H H 8.176 0.002 1 85 16 16 TYR HA H 4.182 0.001 1 86 16 16 TYR HB2 H 3.102 0.001 2 87 16 16 TYR HB3 H 3.102 0.001 2 88 16 16 TYR HD1 H 7.083 0.001 3 89 16 16 TYR HD2 H 7.083 0.001 3 90 16 16 TYR HE1 H 6.734 0.002 3 91 16 16 TYR HE2 H 6.734 0.002 3 92 17 17 LEU H H 7.918 0.004 1 93 17 17 LEU HA H 4.046 0.002 1 94 17 17 LEU HB2 H 1.881 0.007 2 95 17 17 LEU HB3 H 1.615 0.004 2 96 17 17 LEU HG H 1.867 0.000 1 97 17 17 LEU HD1 H 0.935 0.003 1 98 17 17 LEU HD2 H 0.908 0.002 1 99 18 18 VAL H H 8.418 0.002 1 100 18 18 VAL HA H 3.821 0.001 1 101 18 18 VAL HB H 2.080 0.001 1 102 18 18 VAL HG1 H 0.993 0.001 1 103 18 18 VAL HG2 H 0.857 0.001 1 104 19 19 CYS H H 8.628 0.003 1 105 19 19 CYS HA H 4.702 0.003 1 106 19 19 CYS HB2 H 3.183 0.001 2 107 19 19 CYS HB3 H 2.926 0.005 2 108 20 20 GLY H H 7.766 0.001 1 109 20 20 GLY HA2 H 3.874 0.001 2 110 20 20 GLY HA3 H 3.874 0.001 2 111 21 21 GLU H H 8.126 0.001 1 112 21 21 GLU HA H 4.193 0.002 1 113 21 21 GLU HB2 H 2.134 0.001 2 114 21 21 GLU HB3 H 2.049 0.002 2 115 21 21 GLU HG2 H 2.479 0.060 2 116 21 21 GLU HG3 H 2.446 0.001 2 117 22 22 ARG H H 7.862 0.001 1 118 22 22 ARG HA H 4.183 0.002 1 119 22 22 ARG HB2 H 1.898 0.004 2 120 22 22 ARG HB3 H 1.844 0.003 2 121 22 22 ARG HG2 H 1.679 0.005 2 122 22 22 ARG HG3 H 1.679 0.005 2 123 22 22 ARG HD2 H 3.186 0.003 2 124 22 22 ARG HD3 H 3.186 0.003 2 125 22 22 ARG HE H 7.147 0.002 1 126 23 23 GLY H H 7.786 0.001 1 127 23 23 GLY HA2 H 3.887 0.001 2 128 23 23 GLY HA3 H 3.789 0.008 2 129 24 24 PHE H H 7.678 0.001 1 130 24 24 PHE HA H 4.631 0.000 1 131 24 24 PHE HB2 H 2.984 0.006 2 132 24 24 PHE HB3 H 2.868 0.004 2 133 24 24 PHE HD1 H 6.984 0.002 3 134 24 24 PHE HD2 H 6.984 0.002 3 135 24 24 PHE HE1 H 7.149 0.000 3 136 24 24 PHE HE2 H 7.149 0.000 3 137 25 25 PHE H H 7.978 0.001 1 138 25 25 PHE HA H 4.565 0.002 1 139 25 25 PHE HB2 H 3.066 0.002 2 140 25 25 PHE HB3 H 2.944 0.005 2 141 25 25 PHE HD1 H 7.173 0.001 3 142 25 25 PHE HD2 H 7.173 0.001 3 143 25 25 PHE HE1 H 7.275 0.001 3 144 25 25 PHE HE2 H 7.275 0.001 3 145 26 26 TYR H H 7.796 0.002 1 146 26 26 TYR HA H 4.563 0.005 1 147 26 26 TYR HB2 H 2.941 0.006 2 148 26 26 TYR HB3 H 2.898 0.002 2 149 26 26 TYR HD1 H 7.036 0.004 3 150 26 26 TYR HD2 H 7.036 0.004 3 151 26 26 TYR HE1 H 6.756 0.002 3 152 26 26 TYR HE2 H 6.756 0.002 3 153 27 27 THR H H 7.690 0.001 1 154 27 27 THR HA H 4.551 0.009 1 155 27 27 THR HB H 4.068 0.002 1 156 27 27 THR HG2 H 1.163 0.001 1 157 28 28 PRO HB2 H 2.238 0.002 2 158 28 28 PRO HB3 H 1.899 0.004 2 159 28 28 PRO HG3 H 1.942 0.001 2 160 28 28 PRO HD2 H 3.638 0.001 2 161 28 28 PRO HD3 H 3.638 0.001 2 162 29 29 LYS H H 8.135 0.003 1 163 29 29 LYS HA H 4.315 0.003 1 164 29 29 LYS HB2 H 1.817 0.001 2 165 29 29 LYS HB3 H 1.719 0.002 2 166 29 29 LYS HG2 H 1.433 0.002 2 167 29 29 LYS HG3 H 1.433 0.002 2 168 29 29 LYS HE2 H 2.929 0.003 2 169 29 29 LYS HE3 H 2.929 0.003 2 170 30 30 THR H H 7.878 0.001 1 171 30 30 THR HA H 4.290 0.009 1 172 30 30 THR HG2 H 1.178 0.001 1 173 31 31 ARG H H 8.104 0.000 1 174 31 31 ARG HA H 4.326 0.001 1 175 31 31 ARG HB2 H 1.882 0.003 2 176 31 31 ARG HB3 H 1.750 0.000 2 stop_ save_