data_18387 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a thiol:disulfide interchange protein from Bacteroides sp. ; _BMRB_accession_number 18387 _BMRB_flat_file_name bmr18387.str _Entry_type original _Submission_date 2012-04-10 _Accession_date 2012-04-10 _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 Harris R. . . 2 Bandaranayake A. D. . 3 Banu R. . . 4 Bonanno J. B. . 5 Calarese D. A. . 6 Celikgil A. . . 7 Chamala S. . . 8 Chan M. K. . 9 Chaparro R. . . 10 Evans B. . . 11 Garforth S. . . 12 Gizzi A. . . 13 Hillerich B. . . 14 Kar A. . . 15 Lafleur J. . . 16 Lim S. . . 17 Love J. . . 18 Matikainen B. . . 19 Patel H. . . 20 Seidel R. D. . 21 Smith B. . . 22 Stead M. . . 23 Girvin M. E. . 24 Almo S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 874 "13C chemical shifts" 676 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-21 original author . stop_ _Original_release_date 2012-05-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a thiol:disulfide interchange protein from Bacteroides sp.' _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 Harris R. . . 2 Bandaranayake A. D. . 3 Banu R. . . 4 Bonanno J. B. . 5 Calarese D. A. . 6 Celikgil A. . . 7 Chamala S. . . 8 Chan M. K. . 9 Chaparro R. . . 10 Evans B. . . 11 Garforth S. . . 12 Gizzi A. . . 13 Hillerich B. . . 14 Kar A. . . 15 Lafleur J. . . 16 Lim S. . . 17 Love J. . . 18 Matikainen B. . . 19 Patel H. . . 20 Seidel R. D. . 21 Smith B. . . 22 Stead M. . . 23 Girvin M. E. . 24 Almo S. C. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _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 'thiol:disulfide interchange protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'thiol:disulfide interchange protein' $thiol:disulfide_interchange_protein 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_thiol:disulfide_interchange_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thiol:disulfide_interchange_protein _Molecular_mass 17364.814 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 152 _Mol_residue_sequence ; MSLATGSVAPAITGIDLKGN SVSLNDFKGKYVLVDFWFAG CSWCRKETPYLLKTYNAFKD KGFTIYGVSTDRREEDWKKA IEEDKSYWNQVLLQKDDVKD VLESYCIVGFPHIILVDPEG KIVAKELRGDDLYNTVEKFV NGAKEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 ALA 5 THR 6 GLY 7 SER 8 VAL 9 ALA 10 PRO 11 ALA 12 ILE 13 THR 14 GLY 15 ILE 16 ASP 17 LEU 18 LYS 19 GLY 20 ASN 21 SER 22 VAL 23 SER 24 LEU 25 ASN 26 ASP 27 PHE 28 LYS 29 GLY 30 LYS 31 TYR 32 VAL 33 LEU 34 VAL 35 ASP 36 PHE 37 TRP 38 PHE 39 ALA 40 GLY 41 CYS 42 SER 43 TRP 44 CYS 45 ARG 46 LYS 47 GLU 48 THR 49 PRO 50 TYR 51 LEU 52 LEU 53 LYS 54 THR 55 TYR 56 ASN 57 ALA 58 PHE 59 LYS 60 ASP 61 LYS 62 GLY 63 PHE 64 THR 65 ILE 66 TYR 67 GLY 68 VAL 69 SER 70 THR 71 ASP 72 ARG 73 ARG 74 GLU 75 GLU 76 ASP 77 TRP 78 LYS 79 LYS 80 ALA 81 ILE 82 GLU 83 GLU 84 ASP 85 LYS 86 SER 87 TYR 88 TRP 89 ASN 90 GLN 91 VAL 92 LEU 93 LEU 94 GLN 95 LYS 96 ASP 97 ASP 98 VAL 99 LYS 100 ASP 101 VAL 102 LEU 103 GLU 104 SER 105 TYR 106 CYS 107 ILE 108 VAL 109 GLY 110 PHE 111 PRO 112 HIS 113 ILE 114 ILE 115 LEU 116 VAL 117 ASP 118 PRO 119 GLU 120 GLY 121 LYS 122 ILE 123 VAL 124 ALA 125 LYS 126 GLU 127 LEU 128 ARG 129 GLY 130 ASP 131 ASP 132 LEU 133 TYR 134 ASN 135 THR 136 VAL 137 GLU 138 LYS 139 PHE 140 VAL 141 ASN 142 GLY 143 ALA 144 LYS 145 GLU 146 GLY 147 HIS 148 HIS 149 HIS 150 HIS 151 HIS 152 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2LRN "Solution Structure Of A Thiol:disulfide Interchange Protein From Bacteroides Sp." 100.00 152 100.00 100.00 2.63e-107 PDB 4GRF "Crystal Structure Of Thioredoxin Domain Of Thiol-Disulfide Oxidoreductase Bvu-2223 (Target Efi-501010) From Bacteroides Vulgatu" 100.00 152 100.00 100.00 2.63e-107 EMBL CDF17112 "thiol-disulfide oxidoreductase [Bacteroides vulgatus CAG:6]" 92.76 392 100.00 100.00 6.02e-97 EMBL CUO45804 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 92.76 392 100.00 100.00 6.56e-97 EMBL CUP23578 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 92.76 392 100.00 100.00 6.02e-97 EMBL CUQ28905 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 92.76 392 100.00 100.00 6.15e-97 GB ABR39883 "putative thiol-disulfide oxidoreductase [Bacteroides vulgatus ATCC 8482]" 92.76 392 100.00 100.00 6.15e-97 GB AII62327 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 92.76 392 98.58 100.00 2.51e-95 GB AII68254 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 92.76 392 98.58 100.00 2.51e-95 GB ALA74015 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 92.76 392 98.58 100.00 2.51e-95 GB ALK84387 "Thiol-disulfide oxidoreductase resA [Bacteroides vulgatus]" 92.76 392 100.00 100.00 6.15e-97 REF WP_005839115 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 92.76 392 100.00 100.00 6.15e-97 REF WP_005848742 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 92.76 392 100.00 100.00 6.02e-97 REF WP_007844725 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 92.76 392 98.58 100.00 3.01e-95 REF WP_007845545 "MULTISPECIES: thiol-disulfide oxidoreductase [Bacteroides]" 92.76 392 98.58 100.00 2.51e-95 REF WP_008668408 "MULTISPECIES: thiol-disulfide oxidoreductase [Bacteroides]" 92.76 392 100.00 100.00 6.02e-97 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $thiol:disulfide_interchange_protein 'Bacteroides sp.' 29523 Bacteria . Bacteroides sp. stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $thiol:disulfide_interchange_protein 'recombinant technology' . Escherichia coli BL21(DE3) pET 'modified pET26' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $thiol:disulfide_interchange_protein 1 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 50mM NaCl, pD6.6, 1mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $thiol:disulfide_interchange_protein 1 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.0 loop_ _Vendor _Address _Electronic_address '(MDDNMR) Orekhov, Jaravine, Kazimierczuk' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_MDDGUI _Saveframe_category software _Name MDDGUI _Version 1.0 loop_ _Vendor _Address _Electronic_address '(MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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 Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_CT-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C CT-HSQC' _Sample_label $sample_2 save_ save_aromatic_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_aromatic_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C aromatic NOESY-HSQC' _Sample_label $sample_2 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _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' 70 . mM pH 7.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical Shifts reference to internal DSS' 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C CT-HSQC' 'aromatic 13C HSQC' HNCO HNCACO 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 'thiol:disulfide interchange protein' _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 SER HA H 3.992 0.002 1 2 2 2 SER HB2 H 3.934 0.001 1 3 2 2 SER HB3 H 3.934 0.001 1 4 2 2 SER CA C 57.555 0.007 1 5 2 2 SER CB C 64.977 0.014 1 6 3 3 LEU HA H 4.439 0.002 1 7 3 3 LEU HB2 H 1.456 0.002 2 8 3 3 LEU HB3 H 1.587 0.002 2 9 3 3 LEU HG H 1.530 0.001 1 10 3 3 LEU HD1 H 0.812 0.004 2 11 3 3 LEU HD2 H 0.868 0.002 2 12 3 3 LEU C C 176.631 0.011 1 13 3 3 LEU CA C 54.564 0.018 1 14 3 3 LEU CB C 42.724 0.009 1 15 3 3 LEU CG C 27.260 0.015 1 16 3 3 LEU CD1 C 25.607 0.013 2 17 3 3 LEU CD2 C 23.949 0.006 2 18 4 4 ALA H H 8.483 0.001 1 19 4 4 ALA HA H 4.379 0.000 1 20 4 4 ALA HB H 1.415 0.001 1 21 4 4 ALA C C 179.642 0.000 1 22 4 4 ALA CA C 51.735 0.012 1 23 4 4 ALA CB C 19.752 0.015 1 24 4 4 ALA N N 125.483 0.005 1 25 5 5 THR HA H 3.845 0.003 1 26 5 5 THR HB H 4.192 0.000 1 27 5 5 THR HG2 H 1.190 0.001 1 28 5 5 THR C C 175.487 0.006 1 29 5 5 THR CA C 64.531 0.026 1 30 5 5 THR CB C 68.108 0.018 1 31 5 5 THR CG2 C 22.701 0.001 1 32 6 6 GLY H H 9.511 0.003 1 33 6 6 GLY HA2 H 4.470 0.002 2 34 6 6 GLY HA3 H 3.660 0.002 2 35 6 6 GLY C C 174.324 0.009 1 36 6 6 GLY CA C 44.835 0.016 1 37 6 6 GLY N N 114.298 0.027 1 38 7 7 SER H H 7.736 0.003 1 39 7 7 SER HA H 4.500 0.001 1 40 7 7 SER HB2 H 3.824 0.001 2 41 7 7 SER HB3 H 3.930 0.002 2 42 7 7 SER C C 173.315 0.011 1 43 7 7 SER CA C 58.915 0.024 1 44 7 7 SER CB C 64.308 0.018 1 45 7 7 SER N N 115.270 0.012 1 46 8 8 VAL H H 8.632 0.002 1 47 8 8 VAL HA H 3.832 0.001 1 48 8 8 VAL HB H 1.908 0.000 1 49 8 8 VAL HG1 H 0.889 0.002 2 50 8 8 VAL HG2 H 1.016 0.002 2 51 8 8 VAL C C 176.673 0.007 1 52 8 8 VAL CA C 63.673 0.019 1 53 8 8 VAL CB C 32.222 0.024 1 54 8 8 VAL CG1 C 21.451 0.004 2 55 8 8 VAL CG2 C 22.205 0.001 2 56 8 8 VAL N N 123.708 0.020 1 57 9 9 ALA H H 8.448 0.002 1 58 9 9 ALA HA H 4.263 0.003 1 59 9 9 ALA HB H 1.577 0.002 1 60 9 9 ALA C C 175.404 0.000 1 61 9 9 ALA CA C 50.955 0.010 1 62 9 9 ALA CB C 18.030 0.014 1 63 9 9 ALA N N 133.040 0.019 1 64 10 10 PRO HA H 4.331 0.001 1 65 10 10 PRO HB2 H 1.926 0.002 2 66 10 10 PRO HB3 H 2.350 0.001 2 67 10 10 PRO HG2 H 1.336 0.002 2 68 10 10 PRO HG3 H 1.661 0.001 2 69 10 10 PRO HD2 H 2.567 0.001 2 70 10 10 PRO HD3 H 3.961 0.002 2 71 10 10 PRO C C 175.071 0.006 1 72 10 10 PRO CA C 62.641 0.049 1 73 10 10 PRO CB C 32.324 0.008 1 74 10 10 PRO CG C 27.299 0.008 1 75 10 10 PRO CD C 51.316 0.006 1 76 11 11 ALA H H 8.221 0.001 1 77 11 11 ALA HA H 4.244 0.001 1 78 11 11 ALA HB H 1.428 0.000 1 79 11 11 ALA C C 177.688 0.006 1 80 11 11 ALA CA C 53.621 0.024 1 81 11 11 ALA CB C 19.327 0.029 1 82 11 11 ALA N N 124.172 0.006 1 83 12 12 ILE H H 7.693 0.001 1 84 12 12 ILE HA H 4.328 0.001 1 85 12 12 ILE HB H 1.866 0.003 1 86 12 12 ILE HG12 H 1.181 0.003 2 87 12 12 ILE HG13 H 2.270 0.003 2 88 12 12 ILE HG2 H 1.105 0.005 1 89 12 12 ILE HD1 H 0.981 0.003 1 90 12 12 ILE C C 175.013 0.024 1 91 12 12 ILE CA C 62.166 0.024 1 92 12 12 ILE CB C 44.290 0.006 1 93 12 12 ILE CG1 C 27.353 0.018 1 94 12 12 ILE CG2 C 19.157 0.002 1 95 12 12 ILE CD1 C 15.999 0.001 1 96 12 12 ILE N N 117.815 0.026 1 97 13 13 THR H H 8.363 0.001 1 98 13 13 THR HA H 4.840 0.001 1 99 13 13 THR HB H 3.878 0.000 1 100 13 13 THR HG2 H 1.160 0.001 1 101 13 13 THR C C 172.625 0.011 1 102 13 13 THR CA C 62.297 0.018 1 103 13 13 THR CB C 71.585 0.018 1 104 13 13 THR CG2 C 21.640 0.004 1 105 13 13 THR N N 121.186 0.030 1 106 14 14 GLY H H 7.993 0.002 1 107 14 14 GLY HA2 H 3.404 0.002 2 108 14 14 GLY HA3 H 4.522 0.002 2 109 14 14 GLY C C 170.040 0.002 1 110 14 14 GLY CA C 44.390 0.012 1 111 14 14 GLY N N 110.785 0.010 1 112 15 15 ILE H H 7.973 0.001 1 113 15 15 ILE HA H 5.125 0.003 1 114 15 15 ILE HB H 1.868 0.002 1 115 15 15 ILE HG12 H 1.358 0.003 2 116 15 15 ILE HG13 H 1.469 0.001 2 117 15 15 ILE HG2 H 1.068 0.003 1 118 15 15 ILE HD1 H 0.735 0.002 1 119 15 15 ILE C C 176.359 0.004 1 120 15 15 ILE CA C 58.614 0.017 1 121 15 15 ILE CB C 38.639 0.007 1 122 15 15 ILE CG1 C 27.263 0.017 1 123 15 15 ILE CG2 C 17.731 0.001 1 124 15 15 ILE CD1 C 11.007 0.014 1 125 15 15 ILE N N 119.088 0.027 1 126 16 16 ASP H H 9.335 0.002 1 127 16 16 ASP HA H 5.849 0.002 1 128 16 16 ASP HB2 H 2.824 0.003 2 129 16 16 ASP HB3 H 3.771 0.001 2 130 16 16 ASP C C 179.190 0.003 1 131 16 16 ASP CA C 52.880 0.014 1 132 16 16 ASP CB C 42.275 0.011 1 133 16 16 ASP N N 126.633 0.009 1 134 17 17 LEU H H 8.071 0.002 1 135 17 17 LEU HA H 4.174 0.003 1 136 17 17 LEU HB2 H 1.567 0.003 2 137 17 17 LEU HB3 H 1.810 0.002 2 138 17 17 LEU HG H 1.624 0.001 1 139 17 17 LEU HD1 H 0.423 0.003 2 140 17 17 LEU HD2 H 0.854 0.001 2 141 17 17 LEU C C 178.432 0.031 1 142 17 17 LEU CA C 57.981 0.019 1 143 17 17 LEU CB C 42.986 0.012 1 144 17 17 LEU CG C 27.532 0.009 1 145 17 17 LEU CD1 C 24.280 0.005 2 146 17 17 LEU CD2 C 25.554 0.004 2 147 17 17 LEU N N 116.648 0.009 1 148 18 18 LYS H H 8.207 0.001 1 149 18 18 LYS HA H 4.509 0.001 1 150 18 18 LYS HB2 H 1.946 0.001 2 151 18 18 LYS HB3 H 2.101 0.001 2 152 18 18 LYS HG2 H 1.420 0.001 2 153 18 18 LYS HG3 H 1.500 0.002 2 154 18 18 LYS HD2 H 1.718 0.001 1 155 18 18 LYS HD3 H 1.718 0.001 1 156 18 18 LYS HE2 H 3.017 0.000 1 157 18 18 LYS HE3 H 3.017 0.000 1 158 18 18 LYS C C 176.793 0.005 1 159 18 18 LYS CA C 55.435 0.019 1 160 18 18 LYS CB C 33.063 0.008 1 161 18 18 LYS CG C 25.370 0.010 1 162 18 18 LYS CD C 28.884 0.004 1 163 18 18 LYS CE C 42.071 0.000 1 164 18 18 LYS N N 117.401 0.033 1 165 19 19 GLY H H 8.099 0.002 1 166 19 19 GLY HA2 H 4.334 0.002 2 167 19 19 GLY HA3 H 3.666 0.003 2 168 19 19 GLY C C 174.649 0.002 1 169 19 19 GLY CA C 45.597 0.018 1 170 19 19 GLY N N 108.061 0.007 1 171 20 20 ASN H H 8.945 0.001 1 172 20 20 ASN HA H 4.905 0.001 1 173 20 20 ASN HB2 H 2.702 0.001 2 174 20 20 ASN HB3 H 2.894 0.002 2 175 20 20 ASN HD21 H 8.320 0.001 1 176 20 20 ASN HD22 H 7.043 0.001 1 177 20 20 ASN C C 174.827 0.012 1 178 20 20 ASN CA C 52.467 0.023 1 179 20 20 ASN CB C 39.676 0.018 1 180 20 20 ASN N N 121.012 0.005 1 181 20 20 ASN ND2 N 116.476 0.012 1 182 21 21 SER H H 8.740 0.001 1 183 21 21 SER HA H 5.000 0.003 1 184 21 21 SER HB2 H 3.751 0.001 1 185 21 21 SER HB3 H 3.752 0.001 1 186 21 21 SER C C 174.911 0.022 1 187 21 21 SER CA C 58.730 0.018 1 188 21 21 SER CB C 63.162 0.019 1 189 21 21 SER N N 117.285 0.003 1 190 22 22 VAL H H 9.125 0.001 1 191 22 22 VAL HA H 4.380 0.002 1 192 22 22 VAL HB H 2.114 0.001 1 193 22 22 VAL HG1 H 1.097 0.004 2 194 22 22 VAL HG2 H 1.332 0.003 2 195 22 22 VAL C C 176.276 0.006 1 196 22 22 VAL CA C 62.953 0.010 1 197 22 22 VAL CB C 35.582 0.007 1 198 22 22 VAL CG1 C 21.795 0.007 2 199 22 22 VAL CG2 C 22.048 0.005 2 200 22 22 VAL N N 128.665 0.007 1 201 23 23 SER H H 8.971 0.001 1 202 23 23 SER HA H 5.878 0.003 1 203 23 23 SER HB2 H 3.796 0.000 2 204 23 23 SER HB3 H 4.026 0.002 2 205 23 23 SER C C 174.436 0.005 1 206 23 23 SER CA C 57.101 0.022 1 207 23 23 SER CB C 66.078 0.018 1 208 23 23 SER N N 127.457 0.016 1 209 24 24 LEU H H 8.450 0.001 1 210 24 24 LEU HA H 3.467 0.003 1 211 24 24 LEU HB2 H 1.328 0.001 2 212 24 24 LEU HB3 H 2.039 0.002 2 213 24 24 LEU HG H 1.585 0.001 1 214 24 24 LEU HD1 H 0.992 0.003 2 215 24 24 LEU HD2 H 0.710 0.003 2 216 24 24 LEU C C 179.852 0.011 1 217 24 24 LEU CA C 58.203 0.014 1 218 24 24 LEU CB C 41.978 0.020 1 219 24 24 LEU CG C 27.020 0.000 1 220 24 24 LEU CD1 C 26.839 0.015 2 221 24 24 LEU CD2 C 23.972 0.006 2 222 24 24 LEU N N 126.734 0.007 1 223 25 25 ASN H H 8.505 0.001 1 224 25 25 ASN HA H 4.242 0.002 1 225 25 25 ASN HB2 H 2.687 0.001 2 226 25 25 ASN HB3 H 2.816 0.001 2 227 25 25 ASN HD21 H 6.870 0.000 1 228 25 25 ASN HD22 H 7.738 0.000 1 229 25 25 ASN C C 176.246 0.003 1 230 25 25 ASN CA C 55.370 0.032 1 231 25 25 ASN CB C 38.771 0.011 1 232 25 25 ASN N N 115.642 0.012 1 233 25 25 ASN ND2 N 113.486 0.015 1 234 26 26 ASP H H 7.731 0.001 1 235 26 26 ASP HA H 4.205 0.002 1 236 26 26 ASP HB2 H 2.108 0.002 2 237 26 26 ASP HB3 H 2.326 0.003 2 238 26 26 ASP C C 176.708 0.006 1 239 26 26 ASP CA C 56.525 0.013 1 240 26 26 ASP CB C 39.280 0.012 1 241 26 26 ASP N N 119.722 0.018 1 242 27 27 PHE H H 7.390 0.001 1 243 27 27 PHE HA H 4.480 0.002 1 244 27 27 PHE HB2 H 2.428 0.002 2 245 27 27 PHE HB3 H 3.156 0.003 2 246 27 27 PHE HD1 H 6.978 0.002 3 247 27 27 PHE HD2 H 6.978 0.002 3 248 27 27 PHE HE1 H 7.034 0.004 3 249 27 27 PHE HE2 H 7.034 0.004 3 250 27 27 PHE HZ H 7.078 0.001 1 251 27 27 PHE C C 174.227 0.010 1 252 27 27 PHE CA C 57.071 0.028 1 253 27 27 PHE CB C 39.719 0.012 1 254 27 27 PHE CD1 C 131.753 0.011 3 255 27 27 PHE CD2 C 131.753 0.011 3 256 27 27 PHE CE1 C 131.837 0.004 3 257 27 27 PHE CE2 C 131.837 0.004 3 258 27 27 PHE CZ C 128.527 0.019 1 259 27 27 PHE N N 116.827 0.026 1 260 28 28 LYS H H 6.883 0.002 1 261 28 28 LYS HA H 4.387 0.003 1 262 28 28 LYS HB2 H 1.722 0.002 2 263 28 28 LYS HB3 H 1.826 0.001 2 264 28 28 LYS HG2 H 1.459 0.002 2 265 28 28 LYS HG3 H 1.581 0.002 2 266 28 28 LYS HD2 H 1.679 0.002 1 267 28 28 LYS HD3 H 1.679 0.002 1 268 28 28 LYS HE2 H 2.966 0.002 1 269 28 28 LYS HE3 H 2.966 0.002 1 270 28 28 LYS C C 177.845 0.001 1 271 28 28 LYS CA C 58.002 0.024 1 272 28 28 LYS CB C 32.544 0.017 1 273 28 28 LYS CG C 25.408 0.004 1 274 28 28 LYS CD C 28.903 0.000 1 275 28 28 LYS CE C 42.155 0.000 1 276 28 28 LYS N N 120.357 0.007 1 277 29 29 GLY H H 8.930 0.001 1 278 29 29 GLY HA2 H 4.622 0.002 2 279 29 29 GLY HA3 H 3.612 0.004 2 280 29 29 GLY C C 173.799 0.005 1 281 29 29 GLY CA C 44.988 0.027 1 282 29 29 GLY N N 112.653 0.004 1 283 30 30 LYS H H 8.098 0.001 1 284 30 30 LYS HA H 4.635 0.002 1 285 30 30 LYS HB2 H 1.713 0.003 1 286 30 30 LYS HB3 H 1.713 0.003 1 287 30 30 LYS HG2 H 1.230 0.001 2 288 30 30 LYS HG3 H 1.464 0.002 2 289 30 30 LYS HD2 H 1.473 0.003 2 290 30 30 LYS HD3 H 1.574 0.004 2 291 30 30 LYS HE2 H 3.085 0.001 1 292 30 30 LYS HE3 H 3.084 0.001 1 293 30 30 LYS C C 176.505 0.014 1 294 30 30 LYS CA C 55.180 0.014 1 295 30 30 LYS CB C 34.857 0.016 1 296 30 30 LYS CG C 26.033 0.009 1 297 30 30 LYS CD C 30.130 0.012 1 298 30 30 LYS CE C 42.277 0.000 1 299 30 30 LYS N N 120.516 0.005 1 300 31 31 TYR H H 8.263 0.001 1 301 31 31 TYR HA H 4.654 0.005 1 302 31 31 TYR HB2 H 2.921 0.002 2 303 31 31 TYR HB3 H 3.094 0.003 2 304 31 31 TYR HD1 H 7.139 0.002 3 305 31 31 TYR HD2 H 7.139 0.002 3 306 31 31 TYR HE1 H 6.815 0.002 3 307 31 31 TYR HE2 H 6.815 0.002 3 308 31 31 TYR C C 175.551 0.012 1 309 31 31 TYR CA C 60.165 0.010 1 310 31 31 TYR CB C 41.193 0.018 1 311 31 31 TYR CD1 C 133.648 0.005 3 312 31 31 TYR CD2 C 133.648 0.005 3 313 31 31 TYR CE1 C 118.806 0.037 3 314 31 31 TYR CE2 C 118.806 0.037 3 315 31 31 TYR N N 117.383 0.037 1 316 32 32 VAL H H 9.244 0.003 1 317 32 32 VAL HA H 4.439 0.002 1 318 32 32 VAL HB H 1.632 0.002 1 319 32 32 VAL HG1 H 0.474 0.004 2 320 32 32 VAL HG2 H 0.519 0.004 2 321 32 32 VAL C C 175.975 0.017 1 322 32 32 VAL CA C 59.706 0.009 1 323 32 32 VAL CB C 35.507 0.010 1 324 32 32 VAL CG1 C 22.528 0.040 2 325 32 32 VAL CG2 C 22.653 0.012 2 326 32 32 VAL N N 120.900 0.008 1 327 33 33 LEU H H 8.161 0.001 1 328 33 33 LEU HA H 5.173 0.003 1 329 33 33 LEU HB2 H 1.727 0.003 2 330 33 33 LEU HB3 H 1.502 0.003 2 331 33 33 LEU HG H 1.495 0.002 1 332 33 33 LEU HD1 H 0.755 0.001 2 333 33 33 LEU HD2 H 0.802 0.005 2 334 33 33 LEU C C 174.693 0.010 1 335 33 33 LEU CA C 53.348 0.007 1 336 33 33 LEU CB C 44.321 0.018 1 337 33 33 LEU CG C 26.786 0.000 1 338 33 33 LEU CD1 C 27.443 0.012 2 339 33 33 LEU CD2 C 26.842 0.013 2 340 33 33 LEU N N 130.058 0.007 1 341 34 34 VAL H H 9.296 0.002 1 342 34 34 VAL HA H 4.982 0.003 1 343 34 34 VAL HB H 2.028 0.002 1 344 34 34 VAL HG1 H 0.465 0.004 2 345 34 34 VAL HG2 H 0.966 0.005 2 346 34 34 VAL C C 174.285 0.005 1 347 34 34 VAL CA C 61.506 0.009 1 348 34 34 VAL CB C 32.378 0.015 1 349 34 34 VAL CG1 C 22.413 0.033 2 350 34 34 VAL CG2 C 22.871 0.028 2 351 34 34 VAL N N 129.232 0.013 1 352 35 35 ASP H H 8.015 0.001 1 353 35 35 ASP HA H 5.349 0.003 1 354 35 35 ASP HB2 H 2.092 0.003 2 355 35 35 ASP HB3 H 2.673 0.003 2 356 35 35 ASP C C 174.258 0.008 1 357 35 35 ASP CA C 51.054 0.014 1 358 35 35 ASP CB C 40.462 0.016 1 359 35 35 ASP N N 123.675 0.008 1 360 36 36 PHE H H 9.171 0.001 1 361 36 36 PHE HA H 5.935 0.004 1 362 36 36 PHE HB2 H 3.000 0.003 2 363 36 36 PHE HB3 H 3.626 0.004 2 364 36 36 PHE HD1 H 7.322 0.002 3 365 36 36 PHE HD2 H 7.322 0.002 3 366 36 36 PHE HE1 H 6.681 0.004 3 367 36 36 PHE HE2 H 6.681 0.004 3 368 36 36 PHE HZ H 5.688 0.003 1 369 36 36 PHE C C 175.432 0.012 1 370 36 36 PHE CA C 58.095 0.019 1 371 36 36 PHE CB C 40.030 0.012 1 372 36 36 PHE CD1 C 132.435 0.040 3 373 36 36 PHE CD2 C 132.435 0.040 3 374 36 36 PHE CE1 C 130.492 0.038 3 375 36 36 PHE CE2 C 130.492 0.038 3 376 36 36 PHE CZ C 130.247 0.051 1 377 36 36 PHE N N 126.959 0.009 1 378 37 37 TRP H H 9.280 0.002 1 379 37 37 TRP HA H 5.757 0.003 1 380 37 37 TRP HB2 H 3.184 0.001 2 381 37 37 TRP HB3 H 3.427 0.002 2 382 37 37 TRP HD1 H 7.714 0.002 1 383 37 37 TRP HE1 H 10.442 0.000 1 384 37 37 TRP HE3 H 7.233 0.003 1 385 37 37 TRP HZ2 H 7.443 0.000 1 386 37 37 TRP HZ3 H 6.704 0.004 1 387 37 37 TRP HH2 H 7.051 0.003 1 388 37 37 TRP C C 172.412 0.003 1 389 37 37 TRP CA C 55.909 0.005 1 390 37 37 TRP CB C 32.680 0.017 1 391 37 37 TRP CD1 C 128.589 0.008 1 392 37 37 TRP CE3 C 120.303 0.026 1 393 37 37 TRP CZ2 C 115.169 0.015 1 394 37 37 TRP CZ3 C 120.109 0.029 1 395 37 37 TRP CH2 C 122.803 0.044 1 396 37 37 TRP N N 120.839 0.010 1 397 37 37 TRP NE1 N 130.018 0.009 1 398 38 38 PHE H H 7.062 0.002 1 399 38 38 PHE HA H 3.933 0.001 1 400 38 38 PHE HB2 H 2.553 0.003 2 401 38 38 PHE HB3 H 3.137 0.003 2 402 38 38 PHE HD1 H 6.709 0.001 3 403 38 38 PHE HD2 H 6.709 0.001 3 404 38 38 PHE HE1 H 6.937 0.000 3 405 38 38 PHE HE2 H 6.937 0.000 3 406 38 38 PHE HZ H 7.251 0.000 1 407 38 38 PHE C C 176.141 0.002 1 408 38 38 PHE CA C 57.011 0.013 1 409 38 38 PHE CB C 39.619 0.010 1 410 38 38 PHE CD1 C 132.770 0.006 3 411 38 38 PHE CD2 C 132.770 0.006 3 412 38 38 PHE CE1 C 131.316 0.010 3 413 38 38 PHE CE2 C 131.316 0.010 3 414 38 38 PHE CZ C 129.732 0.002 1 415 38 38 PHE N N 109.215 0.004 1 416 39 39 ALA H H 10.355 0.000 1 417 39 39 ALA HA H 4.065 0.003 1 418 39 39 ALA HB H 1.473 0.002 1 419 39 39 ALA C C 179.349 0.005 1 420 39 39 ALA CA C 56.064 0.019 1 421 39 39 ALA CB C 19.897 0.016 1 422 39 39 ALA N N 125.193 0.004 1 423 40 40 GLY H H 8.583 0.001 1 424 40 40 GLY HA2 H 4.073 0.002 2 425 40 40 GLY HA3 H 3.730 0.003 2 426 40 40 GLY C C 172.732 0.004 1 427 40 40 GLY CA C 44.936 0.017 1 428 40 40 GLY N N 103.437 0.005 1 429 41 41 CYS H H 6.946 0.002 1 430 41 41 CYS HA H 4.404 0.001 1 431 41 41 CYS HB2 H 1.668 0.005 2 432 41 41 CYS HB3 H 2.341 0.002 2 433 41 41 CYS C C 176.620 0.000 1 434 41 41 CYS CA C 58.375 0.007 1 435 41 41 CYS CB C 28.376 0.016 1 436 41 41 CYS N N 124.859 0.004 1 437 42 42 SER HA H 4.040 0.001 1 438 42 42 SER HB2 H 3.632 0.001 2 439 42 42 SER HB3 H 3.691 0.000 2 440 42 42 SER CA C 61.552 0.010 1 441 42 42 SER CB C 62.675 0.015 1 442 43 43 TRP HA H 4.549 0.001 1 443 43 43 TRP HB2 H 3.389 0.002 2 444 43 43 TRP HB3 H 3.589 0.003 2 445 43 43 TRP HD1 H 7.546 0.001 1 446 43 43 TRP HE1 H 10.337 0.000 1 447 43 43 TRP HE3 H 7.814 0.002 1 448 43 43 TRP HZ2 H 7.627 0.001 1 449 43 43 TRP HZ3 H 7.294 0.002 1 450 43 43 TRP HH2 H 7.351 0.000 1 451 43 43 TRP C C 180.400 0.008 1 452 43 43 TRP CA C 60.249 0.017 1 453 43 43 TRP CB C 29.592 0.015 1 454 43 43 TRP CD1 C 128.274 0.017 1 455 43 43 TRP CE3 C 120.831 0.029 1 456 43 43 TRP CZ2 C 115.380 0.009 1 457 43 43 TRP CZ3 C 122.558 0.018 1 458 43 43 TRP CH2 C 125.220 0.015 1 459 43 43 TRP N N 129.748 0.000 1 460 43 43 TRP NE1 N 129.693 0.007 1 461 44 44 CYS H H 9.591 0.001 1 462 44 44 CYS HA H 4.251 0.004 1 463 44 44 CYS HB2 H 3.254 0.005 2 464 44 44 CYS HB3 H 3.821 0.006 2 465 44 44 CYS C C 178.643 0.009 1 466 44 44 CYS CA C 64.849 0.012 1 467 44 44 CYS CB C 29.422 0.014 1 468 44 44 CYS N N 124.462 0.008 1 469 45 45 ARG H H 7.955 0.001 1 470 45 45 ARG HA H 4.176 0.002 1 471 45 45 ARG HB2 H 1.900 0.002 2 472 45 45 ARG HB3 H 2.267 0.001 2 473 45 45 ARG HG2 H 2.015 0.003 1 474 45 45 ARG HG3 H 2.015 0.003 1 475 45 45 ARG HD2 H 3.626 0.003 2 476 45 45 ARG HD3 H 3.149 0.002 2 477 45 45 ARG HE H 9.329 0.000 1 478 45 45 ARG C C 180.302 0.010 1 479 45 45 ARG CA C 56.943 0.012 1 480 45 45 ARG CB C 27.631 0.029 1 481 45 45 ARG CG C 25.769 0.005 1 482 45 45 ARG CD C 40.015 0.008 1 483 45 45 ARG N N 117.248 0.025 1 484 45 45 ARG NE N 81.954 0.011 1 485 46 46 LYS H H 8.129 0.001 1 486 46 46 LYS HA H 4.272 0.002 1 487 46 46 LYS HB2 H 2.148 0.003 2 488 46 46 LYS HB3 H 2.202 0.006 2 489 46 46 LYS HG2 H 1.624 0.001 2 490 46 46 LYS HG3 H 1.756 0.002 2 491 46 46 LYS HD2 H 1.564 0.003 2 492 46 46 LYS HD3 H 1.755 0.003 2 493 46 46 LYS HE2 H 2.888 0.001 1 494 46 46 LYS HE3 H 2.888 0.001 1 495 46 46 LYS C C 177.755 0.005 1 496 46 46 LYS CA C 58.769 0.012 1 497 46 46 LYS CB C 33.157 0.016 1 498 46 46 LYS CG C 26.257 0.003 1 499 46 46 LYS CD C 29.566 0.009 1 500 46 46 LYS CE C 42.020 0.005 1 501 46 46 LYS N N 120.318 0.013 1 502 47 47 GLU H H 7.386 0.002 1 503 47 47 GLU HA H 4.891 0.002 1 504 47 47 GLU HB2 H 2.071 0.003 2 505 47 47 GLU HB3 H 2.498 0.003 2 506 47 47 GLU HG2 H 2.403 0.001 2 507 47 47 GLU HG3 H 2.615 0.002 2 508 47 47 GLU C C 178.701 0.002 1 509 47 47 GLU CA C 56.554 0.014 1 510 47 47 GLU CB C 29.766 0.014 1 511 47 47 GLU CG C 36.128 0.008 1 512 47 47 GLU N N 114.278 0.014 1 513 48 48 THR H H 7.810 0.001 1 514 48 48 THR HA H 4.048 0.002 1 515 48 48 THR HB H 4.450 0.002 1 516 48 48 THR HG2 H 1.287 0.002 1 517 48 48 THR C C 172.392 0.000 1 518 48 48 THR CA C 69.426 0.011 1 519 48 48 THR CB C 66.906 0.027 1 520 48 48 THR CG2 C 23.166 0.008 1 521 48 48 THR N N 115.665 0.011 1 522 49 49 PRO HA H 4.289 0.002 1 523 49 49 PRO HB2 H 1.331 0.001 2 524 49 49 PRO HB3 H 2.190 0.001 2 525 49 49 PRO HG2 H 1.862 0.001 2 526 49 49 PRO HG3 H 1.949 0.001 2 527 49 49 PRO HD2 H 3.649 0.001 2 528 49 49 PRO HD3 H 3.828 0.004 2 529 49 49 PRO C C 179.828 0.000 1 530 49 49 PRO CA C 66.599 0.014 1 531 49 49 PRO CB C 31.034 0.012 1 532 49 49 PRO CG C 28.535 0.008 1 533 49 49 PRO CD C 49.995 0.005 1 534 50 50 TYR H H 7.071 0.002 1 535 50 50 TYR HA H 4.138 0.004 1 536 50 50 TYR HB2 H 3.233 0.004 1 537 50 50 TYR HB3 H 3.233 0.004 1 538 50 50 TYR HD1 H 7.198 0.004 3 539 50 50 TYR HD2 H 7.198 0.004 3 540 50 50 TYR HE1 H 6.995 0.002 3 541 50 50 TYR HE2 H 6.995 0.002 3 542 50 50 TYR C C 179.488 0.014 1 543 50 50 TYR CA C 61.135 0.015 1 544 50 50 TYR CB C 38.301 0.022 1 545 50 50 TYR CD1 C 133.620 0.025 3 546 50 50 TYR CD2 C 133.620 0.025 3 547 50 50 TYR CE1 C 119.094 0.038 3 548 50 50 TYR CE2 C 119.094 0.038 3 549 50 50 TYR N N 116.950 0.021 1 550 51 51 LEU H H 8.243 0.001 1 551 51 51 LEU HA H 3.670 0.002 1 552 51 51 LEU HB2 H 0.812 0.005 2 553 51 51 LEU HB3 H 2.013 0.002 2 554 51 51 LEU HG H 1.602 0.002 1 555 51 51 LEU HD1 H 0.606 0.003 2 556 51 51 LEU HD2 H 0.790 0.002 2 557 51 51 LEU C C 178.072 0.024 1 558 51 51 LEU CA C 58.676 0.012 1 559 51 51 LEU CB C 42.617 0.025 1 560 51 51 LEU CG C 27.203 0.000 1 561 51 51 LEU CD1 C 25.684 0.005 2 562 51 51 LEU CD2 C 26.746 0.014 2 563 51 51 LEU N N 123.989 0.013 1 564 52 52 LEU H H 9.085 0.000 1 565 52 52 LEU HA H 4.327 0.005 1 566 52 52 LEU HB2 H 1.783 0.002 2 567 52 52 LEU HB3 H 1.834 0.005 2 568 52 52 LEU HG H 1.836 0.004 1 569 52 52 LEU HD1 H 1.127 0.003 2 570 52 52 LEU HD2 H 1.089 0.003 2 571 52 52 LEU C C 178.704 0.007 1 572 52 52 LEU CA C 58.575 0.014 1 573 52 52 LEU CB C 42.738 0.006 1 574 52 52 LEU CG C 27.580 0.004 1 575 52 52 LEU CD1 C 24.862 0.005 2 576 52 52 LEU CD2 C 24.735 0.010 2 577 52 52 LEU N N 119.857 0.012 1 578 53 53 LYS H H 7.807 0.003 1 579 53 53 LYS HA H 4.109 0.003 1 580 53 53 LYS HB2 H 1.921 0.002 2 581 53 53 LYS HB3 H 2.055 0.002 2 582 53 53 LYS HG2 H 1.362 0.004 2 583 53 53 LYS HG3 H 1.459 0.002 2 584 53 53 LYS HD2 H 1.379 0.002 2 585 53 53 LYS HD3 H 1.538 0.002 2 586 53 53 LYS HE2 H 2.144 0.002 2 587 53 53 LYS HE3 H 2.466 0.002 2 588 53 53 LYS C C 179.786 0.004 1 589 53 53 LYS CA C 59.721 0.018 1 590 53 53 LYS CB C 33.159 0.011 1 591 53 53 LYS CG C 24.921 0.013 1 592 53 53 LYS CD C 29.996 0.009 1 593 53 53 LYS CE C 41.306 0.006 1 594 53 53 LYS N N 118.658 0.024 1 595 54 54 THR H H 7.771 0.003 1 596 54 54 THR HA H 3.965 0.003 1 597 54 54 THR HB H 4.293 0.002 1 598 54 54 THR HG2 H 1.065 0.003 1 599 54 54 THR C C 175.328 0.004 1 600 54 54 THR CA C 67.683 0.008 1 601 54 54 THR CB C 68.452 0.021 1 602 54 54 THR CG2 C 22.684 0.009 1 603 54 54 THR N N 116.869 0.008 1 604 55 55 TYR H H 9.145 0.001 1 605 55 55 TYR HA H 4.272 0.003 1 606 55 55 TYR HB2 H 3.165 0.002 2 607 55 55 TYR HB3 H 3.259 0.005 2 608 55 55 TYR HD1 H 7.149 0.002 3 609 55 55 TYR HD2 H 7.149 0.002 3 610 55 55 TYR HE1 H 7.146 0.003 3 611 55 55 TYR HE2 H 7.146 0.003 3 612 55 55 TYR C C 176.809 0.005 1 613 55 55 TYR CA C 62.737 0.032 1 614 55 55 TYR CB C 39.280 0.018 1 615 55 55 TYR CD1 C 132.921 0.010 3 616 55 55 TYR CD2 C 132.921 0.010 3 617 55 55 TYR CE1 C 119.031 0.026 3 618 55 55 TYR CE2 C 119.031 0.026 3 619 55 55 TYR N N 122.202 0.008 1 620 56 56 ASN H H 8.850 0.001 1 621 56 56 ASN HA H 4.263 0.002 1 622 56 56 ASN HB2 H 2.768 0.001 2 623 56 56 ASN HB3 H 2.867 0.003 2 624 56 56 ASN HD21 H 7.088 0.001 1 625 56 56 ASN HD22 H 7.494 0.000 1 626 56 56 ASN C C 177.427 0.003 1 627 56 56 ASN CA C 55.930 0.026 1 628 56 56 ASN CB C 37.954 0.018 1 629 56 56 ASN N N 113.858 0.006 1 630 56 56 ASN ND2 N 111.483 0.012 1 631 57 57 ALA H H 7.436 0.001 1 632 57 57 ALA HA H 4.064 0.001 1 633 57 57 ALA HB H 0.822 0.002 1 634 57 57 ALA C C 180.445 0.007 1 635 57 57 ALA CA C 54.351 0.017 1 636 57 57 ALA CB C 19.194 0.021 1 637 57 57 ALA N N 118.829 0.011 1 638 58 58 PHE H H 7.480 0.001 1 639 58 58 PHE HA H 4.921 0.003 1 640 58 58 PHE HB2 H 2.262 0.002 2 641 58 58 PHE HB3 H 3.079 0.003 2 642 58 58 PHE HD1 H 6.892 0.003 3 643 58 58 PHE HD2 H 6.892 0.003 3 644 58 58 PHE HE1 H 6.682 0.004 3 645 58 58 PHE HE2 H 6.682 0.004 3 646 58 58 PHE C C 176.999 0.004 1 647 58 58 PHE CA C 58.067 0.013 1 648 58 58 PHE CB C 40.490 0.013 1 649 58 58 PHE CD1 C 132.311 0.040 3 650 58 58 PHE CD2 C 132.311 0.040 3 651 58 58 PHE CE1 C 130.321 0.047 3 652 58 58 PHE CE2 C 130.321 0.047 3 653 58 58 PHE N N 112.082 0.036 1 654 59 59 LYS H H 8.411 0.001 1 655 59 59 LYS HA H 4.803 0.002 1 656 59 59 LYS HB2 H 1.430 0.002 2 657 59 59 LYS HB3 H 1.697 0.001 2 658 59 59 LYS HG2 H 1.183 0.003 2 659 59 59 LYS HG3 H 1.325 0.002 2 660 59 59 LYS HD2 H 1.129 0.001 2 661 59 59 LYS HD3 H 1.304 0.003 2 662 59 59 LYS HE2 H 2.989 0.002 1 663 59 59 LYS HE3 H 2.989 0.002 1 664 59 59 LYS C C 177.157 0.026 1 665 59 59 LYS CA C 59.081 0.016 1 666 59 59 LYS CB C 30.568 0.009 1 667 59 59 LYS CG C 23.082 0.004 1 668 59 59 LYS CD C 29.423 0.006 1 669 59 59 LYS CE C 42.225 0.000 1 670 59 59 LYS N N 120.666 0.023 1 671 60 60 ASP H H 8.574 0.001 1 672 60 60 ASP HA H 5.125 0.002 1 673 60 60 ASP HB2 H 2.645 0.000 2 674 60 60 ASP HB3 H 2.937 0.002 2 675 60 60 ASP C C 176.889 0.017 1 676 60 60 ASP CA C 54.649 0.017 1 677 60 60 ASP CB C 40.712 0.014 1 678 60 60 ASP N N 118.908 0.011 1 679 61 61 LYS H H 8.278 0.001 1 680 61 61 LYS HA H 4.714 0.001 1 681 61 61 LYS HB2 H 1.836 0.002 2 682 61 61 LYS HB3 H 2.331 0.001 2 683 61 61 LYS HG2 H 1.478 0.002 2 684 61 61 LYS HG3 H 1.601 0.001 2 685 61 61 LYS HD2 H 1.787 0.002 2 686 61 61 LYS HD3 H 1.839 0.002 2 687 61 61 LYS HE2 H 3.119 0.002 1 688 61 61 LYS HE3 H 3.119 0.002 1 689 61 61 LYS C C 175.968 0.000 1 690 61 61 LYS CA C 55.137 0.008 1 691 61 61 LYS CB C 33.078 0.010 1 692 61 61 LYS CG C 25.385 0.006 1 693 61 61 LYS CD C 29.540 0.015 1 694 61 61 LYS CE C 42.295 0.007 1 695 61 61 LYS N N 121.021 0.010 1 696 62 62 GLY HA2 H 4.360 0.001 2 697 62 62 GLY HA3 H 3.908 0.001 2 698 62 62 GLY C C 173.837 0.000 1 699 62 62 GLY CA C 47.050 0.014 1 700 63 63 PHE H H 7.413 0.002 1 701 63 63 PHE HA H 6.033 0.002 1 702 63 63 PHE HB2 H 2.896 0.004 1 703 63 63 PHE HB3 H 2.896 0.004 1 704 63 63 PHE HD1 H 6.817 0.004 3 705 63 63 PHE HD2 H 6.817 0.004 3 706 63 63 PHE HE1 H 6.934 0.004 3 707 63 63 PHE HE2 H 6.934 0.004 3 708 63 63 PHE HZ H 6.805 0.003 1 709 63 63 PHE C C 173.613 0.014 1 710 63 63 PHE CA C 55.850 0.011 1 711 63 63 PHE CB C 42.675 0.016 1 712 63 63 PHE CD1 C 131.641 0.000 3 713 63 63 PHE CD2 C 131.641 0.000 3 714 63 63 PHE CE1 C 131.384 0.015 3 715 63 63 PHE CE2 C 131.384 0.015 3 716 63 63 PHE CZ C 129.792 0.025 1 717 63 63 PHE N N 120.476 0.020 1 718 64 64 THR H H 7.665 0.003 1 719 64 64 THR HA H 4.097 0.002 1 720 64 64 THR HB H 3.982 0.000 1 721 64 64 THR HG2 H 0.510 0.003 1 722 64 64 THR C C 170.397 0.004 1 723 64 64 THR CA C 60.261 0.020 1 724 64 64 THR CB C 69.507 0.020 1 725 64 64 THR CG2 C 18.405 0.008 1 726 64 64 THR N N 119.903 0.022 1 727 65 65 ILE H H 7.321 0.001 1 728 65 65 ILE HA H 4.476 0.003 1 729 65 65 ILE HB H 0.432 0.005 1 730 65 65 ILE HG12 H 0.686 0.002 2 731 65 65 ILE HG13 H 1.316 0.004 2 732 65 65 ILE HG2 H -0.164 0.003 1 733 65 65 ILE HD1 H -0.021 0.003 1 734 65 65 ILE C C 173.056 0.004 1 735 65 65 ILE CA C 59.708 0.012 1 736 65 65 ILE CB C 39.845 0.011 1 737 65 65 ILE CG1 C 28.040 0.006 1 738 65 65 ILE CG2 C 14.821 0.007 1 739 65 65 ILE CD1 C 14.605 0.002 1 740 65 65 ILE N N 117.277 0.030 1 741 66 66 TYR H H 9.038 0.002 1 742 66 66 TYR HA H 5.247 0.003 1 743 66 66 TYR HB2 H 2.041 0.003 2 744 66 66 TYR HB3 H 2.683 0.003 2 745 66 66 TYR HD1 H 6.799 0.002 3 746 66 66 TYR HD2 H 6.799 0.002 3 747 66 66 TYR HE1 H 6.429 0.002 3 748 66 66 TYR HE2 H 6.429 0.002 3 749 66 66 TYR C C 174.074 0.012 1 750 66 66 TYR CA C 54.965 0.014 1 751 66 66 TYR CB C 41.117 0.014 1 752 66 66 TYR CD1 C 132.881 0.020 3 753 66 66 TYR CD2 C 132.881 0.020 3 754 66 66 TYR CE1 C 117.973 0.025 3 755 66 66 TYR CE2 C 117.973 0.025 3 756 66 66 TYR N N 131.968 0.010 1 757 67 67 GLY H H 9.188 0.001 1 758 67 67 GLY HA2 H 4.732 0.003 2 759 67 67 GLY HA3 H 4.260 0.003 2 760 67 67 GLY C C 172.461 0.002 1 761 67 67 GLY CA C 45.000 0.018 1 762 67 67 GLY N N 114.364 0.003 1 763 68 68 VAL H H 9.309 0.003 1 764 68 68 VAL HA H 4.136 0.002 1 765 68 68 VAL HB H 1.521 0.001 1 766 68 68 VAL HG1 H 0.094 0.002 2 767 68 68 VAL HG2 H 0.681 0.003 2 768 68 68 VAL C C 173.822 0.010 1 769 68 68 VAL CA C 61.498 0.014 1 770 68 68 VAL CB C 33.558 0.011 1 771 68 68 VAL CG1 C 21.401 0.004 2 772 68 68 VAL CG2 C 22.448 0.005 2 773 68 68 VAL N N 126.938 0.033 1 774 69 69 SER H H 8.124 0.001 1 775 69 69 SER HA H 5.527 0.005 1 776 69 69 SER HB2 H 3.109 0.002 1 777 69 69 SER HB3 H 3.109 0.002 1 778 69 69 SER C C 175.753 0.020 1 779 69 69 SER CA C 54.407 0.012 1 780 69 69 SER CB C 63.630 0.022 1 781 69 69 SER N N 118.813 0.025 1 782 70 70 THR H H 7.656 0.001 1 783 70 70 THR HA H 4.381 0.002 1 784 70 70 THR HB H 4.409 0.003 1 785 70 70 THR HG2 H 1.256 0.003 1 786 70 70 THR C C 175.001 0.013 1 787 70 70 THR CA C 60.259 0.020 1 788 70 70 THR CB C 67.291 0.021 1 789 70 70 THR CG2 C 22.614 0.006 1 790 70 70 THR N N 113.861 0.008 1 791 71 71 ASP H H 8.931 0.001 1 792 71 71 ASP HA H 4.070 0.002 1 793 71 71 ASP HB2 H 2.116 0.003 2 794 71 71 ASP HB3 H 2.357 0.002 2 795 71 71 ASP C C 175.685 0.004 1 796 71 71 ASP CA C 57.612 0.018 1 797 71 71 ASP CB C 42.369 0.006 1 798 71 71 ASP N N 125.133 0.010 1 799 72 72 ARG H H 8.057 0.001 1 800 72 72 ARG HA H 4.195 0.002 1 801 72 72 ARG HB2 H 1.822 0.001 2 802 72 72 ARG HB3 H 1.897 0.001 2 803 72 72 ARG HG2 H 1.730 0.001 1 804 72 72 ARG HG3 H 1.730 0.000 1 805 72 72 ARG HD2 H 3.226 0.001 1 806 72 72 ARG HD3 H 3.226 0.001 1 807 72 72 ARG C C 177.300 0.007 1 808 72 72 ARG CA C 56.809 0.022 1 809 72 72 ARG CB C 31.111 0.010 1 810 72 72 ARG CG C 27.641 0.004 1 811 72 72 ARG CD C 43.189 0.006 1 812 72 72 ARG N N 118.814 0.028 1 813 73 73 ARG H H 8.639 0.001 1 814 73 73 ARG HA H 4.754 0.001 1 815 73 73 ARG HB2 H 1.935 0.001 1 816 73 73 ARG HB3 H 1.935 0.002 1 817 73 73 ARG HG2 H 1.619 0.001 1 818 73 73 ARG HG3 H 1.619 0.001 1 819 73 73 ARG HD2 H 3.291 0.000 1 820 73 73 ARG HD3 H 3.291 0.000 1 821 73 73 ARG C C 176.503 0.000 1 822 73 73 ARG CA C 54.536 0.021 1 823 73 73 ARG CB C 31.028 0.012 1 824 73 73 ARG CG C 27.060 0.003 1 825 73 73 ARG CD C 43.339 0.006 1 826 73 73 ARG N N 118.174 0.011 1 827 74 74 GLU H H 9.129 0.001 1 828 74 74 GLU HA H 4.079 0.003 1 829 74 74 GLU HB2 H 2.098 0.001 2 830 74 74 GLU HB3 H 2.236 0.002 2 831 74 74 GLU HG2 H 2.399 0.003 2 832 74 74 GLU HG3 H 2.457 0.001 2 833 74 74 GLU C C 178.107 0.006 1 834 74 74 GLU CA C 59.785 0.008 1 835 74 74 GLU CB C 30.098 0.011 1 836 74 74 GLU CG C 36.559 0.008 1 837 74 74 GLU N N 127.609 0.022 1 838 75 75 GLU H H 9.745 0.000 1 839 75 75 GLU HA H 4.100 0.001 1 840 75 75 GLU HB2 H 2.032 0.002 1 841 75 75 GLU HB3 H 2.032 0.002 1 842 75 75 GLU HG2 H 2.384 0.001 1 843 75 75 GLU HG3 H 2.384 0.001 1 844 75 75 GLU C C 178.993 0.004 1 845 75 75 GLU CA C 60.127 0.011 1 846 75 75 GLU CB C 29.291 0.022 1 847 75 75 GLU CG C 36.597 0.001 1 848 75 75 GLU N N 117.874 0.003 1 849 76 76 ASP H H 7.004 0.002 1 850 76 76 ASP HA H 4.366 0.001 1 851 76 76 ASP HB2 H 2.596 0.001 2 852 76 76 ASP HB3 H 2.932 0.002 2 853 76 76 ASP C C 178.107 0.002 1 854 76 76 ASP CA C 56.973 0.017 1 855 76 76 ASP CB C 40.520 0.012 1 856 76 76 ASP N N 119.182 0.011 1 857 77 77 TRP H H 7.112 0.002 1 858 77 77 TRP HA H 4.149 0.003 1 859 77 77 TRP HB2 H 3.030 0.003 2 860 77 77 TRP HB3 H 3.645 0.003 2 861 77 77 TRP HD1 H 6.876 0.002 1 862 77 77 TRP HE1 H 11.170 0.001 1 863 77 77 TRP HE3 H 7.657 0.003 1 864 77 77 TRP HZ2 H 6.831 0.003 1 865 77 77 TRP HZ3 H 7.013 0.002 1 866 77 77 TRP HH2 H 6.943 0.002 1 867 77 77 TRP C C 176.236 0.004 1 868 77 77 TRP CA C 60.483 0.015 1 869 77 77 TRP CB C 28.535 0.013 1 870 77 77 TRP CD1 C 126.552 0.029 1 871 77 77 TRP CE3 C 121.124 0.025 1 872 77 77 TRP CZ2 C 113.897 0.020 1 873 77 77 TRP CZ3 C 121.829 0.025 1 874 77 77 TRP CH2 C 125.313 0.022 1 875 77 77 TRP N N 123.008 0.013 1 876 77 77 TRP NE1 N 133.176 0.003 1 877 78 78 LYS H H 8.431 0.001 1 878 78 78 LYS HA H 3.245 0.002 1 879 78 78 LYS HB2 H 1.721 0.002 1 880 78 78 LYS HB3 H 1.721 0.003 1 881 78 78 LYS HG2 H 1.045 0.002 1 882 78 78 LYS HG3 H 1.045 0.002 1 883 78 78 LYS HD2 H 1.704 0.002 1 884 78 78 LYS HD3 H 1.705 0.003 1 885 78 78 LYS HE2 H 3.001 0.004 2 886 78 78 LYS HE3 H 3.040 0.003 2 887 78 78 LYS C C 179.426 0.001 1 888 78 78 LYS CA C 60.432 0.014 1 889 78 78 LYS CB C 32.745 0.013 1 890 78 78 LYS CG C 27.318 0.003 1 891 78 78 LYS CD C 29.762 0.006 1 892 78 78 LYS CE C 42.394 0.013 1 893 78 78 LYS N N 115.727 0.026 1 894 79 79 LYS H H 7.690 0.001 1 895 79 79 LYS HA H 4.020 0.001 1 896 79 79 LYS HB2 H 1.891 0.004 2 897 79 79 LYS HB3 H 1.939 0.002 2 898 79 79 LYS HG2 H 1.389 0.001 2 899 79 79 LYS HG3 H 1.530 0.001 2 900 79 79 LYS HD2 H 1.724 0.000 1 901 79 79 LYS HD3 H 1.724 0.002 1 902 79 79 LYS HE2 H 2.994 0.002 1 903 79 79 LYS HE3 H 2.994 0.002 1 904 79 79 LYS C C 178.239 0.005 1 905 79 79 LYS CA C 59.067 0.018 1 906 79 79 LYS CB C 32.463 0.021 1 907 79 79 LYS CG C 24.907 0.015 1 908 79 79 LYS CD C 29.300 0.000 1 909 79 79 LYS CE C 41.962 0.000 1 910 79 79 LYS N N 118.321 0.021 1 911 80 80 ALA H H 7.560 0.001 1 912 80 80 ALA HA H 4.155 0.002 1 913 80 80 ALA HB H 1.704 0.003 1 914 80 80 ALA C C 178.811 0.008 1 915 80 80 ALA CA C 55.087 0.017 1 916 80 80 ALA CB C 18.758 0.015 1 917 80 80 ALA N N 120.679 0.013 1 918 81 81 ILE H H 7.514 0.001 1 919 81 81 ILE HA H 3.402 0.002 1 920 81 81 ILE HB H 1.243 0.002 1 921 81 81 ILE HG12 H 1.567 0.004 2 922 81 81 ILE HG13 H 0.601 0.003 2 923 81 81 ILE HG2 H 0.181 0.003 1 924 81 81 ILE HD1 H -0.153 0.003 1 925 81 81 ILE C C 178.113 0.004 1 926 81 81 ILE CA C 64.520 0.010 1 927 81 81 ILE CB C 38.204 0.027 1 928 81 81 ILE CG1 C 29.237 0.006 1 929 81 81 ILE CG2 C 16.050 0.002 1 930 81 81 ILE CD1 C 13.916 0.004 1 931 81 81 ILE N N 118.019 0.011 1 932 82 82 GLU H H 7.401 0.001 1 933 82 82 GLU HA H 4.094 0.002 1 934 82 82 GLU HB2 H 2.066 0.001 1 935 82 82 GLU HB3 H 2.066 0.001 1 936 82 82 GLU HG2 H 2.287 0.002 2 937 82 82 GLU HG3 H 2.316 0.001 2 938 82 82 GLU C C 179.558 0.001 1 939 82 82 GLU CA C 58.580 0.014 1 940 82 82 GLU CB C 29.383 0.023 1 941 82 82 GLU CG C 36.097 0.019 1 942 82 82 GLU N N 117.252 0.033 1 943 83 83 GLU H H 8.191 0.001 1 944 83 83 GLU HA H 3.898 0.001 1 945 83 83 GLU HB2 H 1.862 0.002 2 946 83 83 GLU HB3 H 2.075 0.002 2 947 83 83 GLU HG2 H 2.225 0.001 2 948 83 83 GLU HG3 H 2.511 0.002 2 949 83 83 GLU C C 178.740 0.002 1 950 83 83 GLU CA C 58.999 0.016 1 951 83 83 GLU CB C 29.920 0.010 1 952 83 83 GLU CG C 36.578 0.006 1 953 83 83 GLU N N 119.340 0.008 1 954 84 84 ASP H H 8.252 0.001 1 955 84 84 ASP HA H 4.274 0.002 1 956 84 84 ASP HB2 H 2.411 0.002 2 957 84 84 ASP HB3 H 2.596 0.002 2 958 84 84 ASP C C 175.597 0.005 1 959 84 84 ASP CA C 55.047 0.020 1 960 84 84 ASP CB C 39.896 0.007 1 961 84 84 ASP N N 118.449 0.022 1 962 85 85 LYS H H 7.890 0.001 1 963 85 85 LYS HA H 3.173 0.002 1 964 85 85 LYS HB2 H 2.076 0.001 1 965 85 85 LYS HB3 H 2.076 0.002 1 966 85 85 LYS HG2 H 1.345 0.001 1 967 85 85 LYS HG3 H 1.345 0.002 1 968 85 85 LYS HD2 H 1.803 0.003 2 969 85 85 LYS HD3 H 1.662 0.001 2 970 85 85 LYS C C 176.856 0.032 1 971 85 85 LYS CA C 55.973 0.026 1 972 85 85 LYS CB C 28.868 0.019 1 973 85 85 LYS CG C 24.764 0.001 1 974 85 85 LYS CD C 29.128 0.004 1 975 85 85 LYS N N 116.410 0.025 1 976 86 86 SER H H 7.327 0.002 1 977 86 86 SER HA H 3.139 0.003 1 978 86 86 SER HB2 H 1.946 0.003 2 979 86 86 SER HB3 H 2.407 0.002 2 980 86 86 SER C C 175.805 0.008 1 981 86 86 SER CA C 53.637 0.028 1 982 86 86 SER CB C 60.736 0.013 1 983 86 86 SER N N 112.295 0.010 1 984 87 87 TYR H H 6.933 0.001 1 985 87 87 TYR HA H 4.305 0.003 1 986 87 87 TYR HB2 H 2.538 0.001 2 987 87 87 TYR HB3 H 3.310 0.003 2 988 87 87 TYR HD1 H 6.823 0.002 3 989 87 87 TYR HD2 H 6.823 0.002 3 990 87 87 TYR HE1 H 6.629 0.002 3 991 87 87 TYR HE2 H 6.629 0.002 3 992 87 87 TYR C C 177.064 0.003 1 993 87 87 TYR CA C 57.223 0.015 1 994 87 87 TYR CB C 36.353 0.018 1 995 87 87 TYR CD1 C 132.337 0.022 3 996 87 87 TYR CD2 C 132.337 0.022 3 997 87 87 TYR CE1 C 118.254 0.020 3 998 87 87 TYR CE2 C 118.254 0.020 3 999 87 87 TYR N N 120.962 0.004 1 1000 88 88 TRP H H 6.552 0.001 1 1001 88 88 TRP HA H 4.851 0.001 1 1002 88 88 TRP HB2 H 1.945 0.003 2 1003 88 88 TRP HB3 H 2.927 0.002 2 1004 88 88 TRP HD1 H 6.703 0.002 1 1005 88 88 TRP HE1 H 9.588 0.001 1 1006 88 88 TRP HE3 H 6.709 0.004 1 1007 88 88 TRP HZ2 H 7.103 0.002 1 1008 88 88 TRP HZ3 H 6.629 0.004 1 1009 88 88 TRP HH2 H 6.796 0.003 1 1010 88 88 TRP C C 175.456 0.005 1 1011 88 88 TRP CA C 56.236 0.012 1 1012 88 88 TRP CB C 25.727 0.013 1 1013 88 88 TRP CD1 C 125.646 0.036 1 1014 88 88 TRP CE3 C 120.113 0.024 1 1015 88 88 TRP CZ2 C 114.904 0.025 1 1016 88 88 TRP CZ3 C 120.873 0.034 1 1017 88 88 TRP CH2 C 125.362 0.028 1 1018 88 88 TRP N N 118.597 0.007 1 1019 88 88 TRP NE1 N 132.159 0.010 1 1020 89 89 ASN H H 7.864 0.002 1 1021 89 89 ASN HA H 5.049 0.002 1 1022 89 89 ASN HB2 H 2.719 0.003 2 1023 89 89 ASN HB3 H 3.334 0.001 2 1024 89 89 ASN C C 173.773 0.003 1 1025 89 89 ASN CA C 55.456 0.027 1 1026 89 89 ASN CB C 39.197 0.016 1 1027 89 89 ASN N N 118.067 0.029 1 1028 90 90 GLN H H 7.904 0.001 1 1029 90 90 GLN HA H 5.497 0.003 1 1030 90 90 GLN HB2 H 2.178 0.004 2 1031 90 90 GLN HB3 H 1.916 0.005 2 1032 90 90 GLN HE21 H 7.251 0.001 1 1033 90 90 GLN HE22 H 5.354 0.001 1 1034 90 90 GLN C C 176.491 0.005 1 1035 90 90 GLN CA C 55.460 0.014 1 1036 90 90 GLN CB C 31.227 0.013 1 1037 90 90 GLN N N 125.392 0.007 1 1038 90 90 GLN NE2 N 112.354 0.014 1 1039 91 91 VAL H H 9.585 0.001 1 1040 91 91 VAL HA H 5.480 0.003 1 1041 91 91 VAL HB H 1.790 0.002 1 1042 91 91 VAL HG1 H 0.662 0.003 2 1043 91 91 VAL HG2 H 0.963 0.004 2 1044 91 91 VAL C C 174.248 0.028 1 1045 91 91 VAL CA C 59.006 0.025 1 1046 91 91 VAL CB C 36.638 0.009 1 1047 91 91 VAL CG1 C 17.515 0.004 2 1048 91 91 VAL CG2 C 22.164 0.005 2 1049 91 91 VAL N N 114.434 0.006 1 1050 92 92 LEU H H 8.941 0.002 1 1051 92 92 LEU HA H 4.069 0.003 1 1052 92 92 LEU HB2 H -1.332 0.002 2 1053 92 92 LEU HB3 H 0.906 0.003 2 1054 92 92 LEU HG H 0.867 0.002 1 1055 92 92 LEU HD1 H 0.125 0.003 2 1056 92 92 LEU HD2 H 0.333 0.002 2 1057 92 92 LEU C C 177.696 0.007 1 1058 92 92 LEU CA C 52.844 0.016 1 1059 92 92 LEU CB C 42.947 0.025 1 1060 92 92 LEU CG C 25.731 0.009 1 1061 92 92 LEU CD1 C 23.296 0.013 2 1062 92 92 LEU CD2 C 26.117 0.007 2 1063 92 92 LEU N N 126.910 0.014 1 1064 93 93 LEU H H 8.038 0.000 1 1065 93 93 LEU HA H 4.400 0.003 1 1066 93 93 LEU HB2 H 1.288 0.002 2 1067 93 93 LEU HB3 H 1.723 0.002 2 1068 93 93 LEU HG H 1.621 0.001 1 1069 93 93 LEU HD1 H 0.918 0.003 2 1070 93 93 LEU HD2 H 0.873 0.001 2 1071 93 93 LEU C C 177.291 0.010 1 1072 93 93 LEU CA C 54.951 0.023 1 1073 93 93 LEU CB C 43.179 0.007 1 1074 93 93 LEU CG C 26.884 0.000 1 1075 93 93 LEU CD1 C 23.773 0.011 2 1076 93 93 LEU CD2 C 26.931 0.005 2 1077 93 93 LEU N N 125.673 0.005 1 1078 94 94 GLN H H 9.298 0.001 1 1079 94 94 GLN HA H 4.237 0.001 1 1080 94 94 GLN HB2 H 2.006 0.001 2 1081 94 94 GLN HB3 H 2.268 0.001 2 1082 94 94 GLN HG2 H 2.403 0.003 2 1083 94 94 GLN HG3 H 2.548 0.001 2 1084 94 94 GLN HE21 H 6.968 0.001 1 1085 94 94 GLN HE22 H 7.428 0.000 1 1086 94 94 GLN C C 178.246 0.004 1 1087 94 94 GLN CA C 55.775 0.019 1 1088 94 94 GLN CB C 29.255 0.013 1 1089 94 94 GLN CG C 34.989 0.005 1 1090 94 94 GLN N N 122.206 0.007 1 1091 94 94 GLN NE2 N 113.011 0.013 1 1092 95 95 LYS H H 8.645 0.001 1 1093 95 95 LYS HA H 3.966 0.001 1 1094 95 95 LYS HB2 H 1.832 0.002 2 1095 95 95 LYS HB3 H 1.928 0.002 2 1096 95 95 LYS HG2 H 1.461 0.002 2 1097 95 95 LYS HG3 H 1.500 0.000 2 1098 95 95 LYS HD2 H 1.717 0.001 1 1099 95 95 LYS HD3 H 1.717 0.001 1 1100 95 95 LYS HE2 H 3.045 0.000 1 1101 95 95 LYS HE3 H 3.045 0.000 1 1102 95 95 LYS C C 178.787 0.006 1 1103 95 95 LYS CA C 60.072 0.019 1 1104 95 95 LYS CB C 32.465 0.013 1 1105 95 95 LYS CG C 24.238 0.007 1 1106 95 95 LYS CD C 29.342 0.000 1 1107 95 95 LYS CE C 41.995 0.000 1 1108 95 95 LYS N N 122.668 0.010 1 1109 96 96 ASP H H 8.606 0.001 1 1110 96 96 ASP HA H 4.580 0.001 1 1111 96 96 ASP HB2 H 2.560 0.001 2 1112 96 96 ASP HB3 H 2.863 0.001 2 1113 96 96 ASP C C 176.220 0.001 1 1114 96 96 ASP CA C 56.346 0.005 1 1115 96 96 ASP CB C 40.557 0.006 1 1116 96 96 ASP N N 116.775 0.024 1 1117 97 97 ASP H H 7.988 0.001 1 1118 97 97 ASP HA H 4.927 0.002 1 1119 97 97 ASP HB2 H 2.845 0.001 2 1120 97 97 ASP HB3 H 2.937 0.001 2 1121 97 97 ASP C C 176.954 0.002 1 1122 97 97 ASP CA C 55.359 0.019 1 1123 97 97 ASP CB C 42.324 0.008 1 1124 97 97 ASP N N 118.213 0.011 1 1125 98 98 VAL H H 7.098 0.001 1 1126 98 98 VAL HA H 3.416 0.003 1 1127 98 98 VAL HB H 2.023 0.002 1 1128 98 98 VAL HG1 H 0.944 0.003 2 1129 98 98 VAL HG2 H 1.005 0.001 2 1130 98 98 VAL C C 176.470 0.010 1 1131 98 98 VAL CA C 67.778 0.016 1 1132 98 98 VAL CB C 32.391 0.016 1 1133 98 98 VAL CG1 C 21.402 0.003 2 1134 98 98 VAL CG2 C 23.454 0.005 2 1135 98 98 VAL N N 118.907 0.005 1 1136 99 99 LYS H H 8.304 0.001 1 1137 99 99 LYS HA H 3.943 0.001 1 1138 99 99 LYS HB2 H 1.857 0.002 1 1139 99 99 LYS HB3 H 1.857 0.002 1 1140 99 99 LYS HG2 H 1.401 0.003 2 1141 99 99 LYS HG3 H 1.505 0.002 2 1142 99 99 LYS HD2 H 1.695 0.001 1 1143 99 99 LYS HD3 H 1.695 0.001 1 1144 99 99 LYS HE2 H 3.008 0.001 1 1145 99 99 LYS HE3 H 3.008 0.001 1 1146 99 99 LYS C C 178.762 0.007 1 1147 99 99 LYS CA C 60.145 0.022 1 1148 99 99 LYS CB C 32.012 0.025 1 1149 99 99 LYS CG C 24.629 0.001 1 1150 99 99 LYS CD C 29.427 0.000 1 1151 99 99 LYS CE C 42.137 0.000 1 1152 99 99 LYS N N 117.909 0.027 1 1153 100 100 ASP H H 8.024 0.000 1 1154 100 100 ASP HA H 4.478 0.001 1 1155 100 100 ASP HB2 H 2.812 0.001 1 1156 100 100 ASP HB3 H 2.812 0.001 1 1157 100 100 ASP C C 179.694 0.014 1 1158 100 100 ASP CA C 57.526 0.016 1 1159 100 100 ASP CB C 40.828 0.010 1 1160 100 100 ASP N N 117.843 0.019 1 1161 101 101 VAL H H 8.205 0.002 1 1162 101 101 VAL HA H 3.995 0.003 1 1163 101 101 VAL HB H 2.201 0.002 1 1164 101 101 VAL HG1 H 1.132 0.005 2 1165 101 101 VAL HG2 H 1.369 0.003 2 1166 101 101 VAL C C 178.533 0.003 1 1167 101 101 VAL CA C 67.002 0.015 1 1168 101 101 VAL CB C 32.037 0.011 1 1169 101 101 VAL CG1 C 22.925 0.007 2 1170 101 101 VAL CG2 C 23.818 0.016 2 1171 101 101 VAL N N 122.202 0.008 1 1172 102 102 LEU H H 8.422 0.001 1 1173 102 102 LEU HA H 3.780 0.003 1 1174 102 102 LEU HB2 H 1.460 0.001 2 1175 102 102 LEU HB3 H 1.953 0.002 2 1176 102 102 LEU HG H 2.041 0.003 1 1177 102 102 LEU HD1 H 0.924 0.003 2 1178 102 102 LEU HD2 H 0.779 0.002 2 1179 102 102 LEU C C 180.254 0.008 1 1180 102 102 LEU CA C 58.941 0.010 1 1181 102 102 LEU CB C 40.439 0.012 1 1182 102 102 LEU CG C 27.241 0.004 1 1183 102 102 LEU CD1 C 25.387 0.004 2 1184 102 102 LEU CD2 C 22.998 0.010 2 1185 102 102 LEU N N 118.798 0.020 1 1186 103 103 GLU H H 8.262 0.001 1 1187 103 103 GLU HA H 4.135 0.002 1 1188 103 103 GLU HB2 H 2.100 0.001 2 1189 103 103 GLU HB3 H 2.203 0.002 2 1190 103 103 GLU HG2 H 2.252 0.000 2 1191 103 103 GLU HG3 H 2.489 0.001 2 1192 103 103 GLU C C 180.910 0.007 1 1193 103 103 GLU CA C 59.403 0.019 1 1194 103 103 GLU CB C 29.731 0.013 1 1195 103 103 GLU CG C 36.918 0.004 1 1196 103 103 GLU N N 116.915 0.065 1 1197 104 104 SER H H 8.544 0.001 1 1198 104 104 SER HA H 4.216 0.001 1 1199 104 104 SER HB2 H 3.969 0.003 2 1200 104 104 SER HB3 H 4.072 0.002 2 1201 104 104 SER C C 175.455 0.002 1 1202 104 104 SER CA C 62.019 0.023 1 1203 104 104 SER CB C 62.891 0.016 1 1204 104 104 SER N N 117.866 0.020 1 1205 105 105 TYR H H 7.691 0.001 1 1206 105 105 TYR HA H 4.272 0.002 1 1207 105 105 TYR HB2 H 2.412 0.003 2 1208 105 105 TYR HB3 H 2.735 0.002 2 1209 105 105 TYR HD1 H 7.447 0.002 3 1210 105 105 TYR HD2 H 7.447 0.002 3 1211 105 105 TYR HE1 H 6.691 0.003 3 1212 105 105 TYR HE2 H 6.691 0.003 3 1213 105 105 TYR C C 174.750 0.031 1 1214 105 105 TYR CA C 59.859 0.019 1 1215 105 105 TYR CB C 39.711 0.008 1 1216 105 105 TYR CD1 C 133.417 0.016 3 1217 105 105 TYR CD2 C 133.417 0.016 3 1218 105 105 TYR CE1 C 118.965 0.015 3 1219 105 105 TYR CE2 C 118.965 0.015 3 1220 105 105 TYR N N 117.278 0.029 1 1221 106 106 CYS H H 7.862 0.001 1 1222 106 106 CYS HA H 3.895 0.001 1 1223 106 106 CYS HB2 H 2.956 0.000 2 1224 106 106 CYS HB3 H 3.044 0.001 2 1225 106 106 CYS C C 174.056 0.011 1 1226 106 106 CYS CA C 59.610 0.019 1 1227 106 106 CYS CB C 25.032 0.024 1 1228 106 106 CYS N N 116.897 0.014 1 1229 107 107 ILE H H 7.707 0.001 1 1230 107 107 ILE HA H 3.339 0.002 1 1231 107 107 ILE HB H 1.227 0.003 1 1232 107 107 ILE HG12 H 0.759 0.006 2 1233 107 107 ILE HG13 H -0.596 0.003 2 1234 107 107 ILE HG2 H 0.108 0.002 1 1235 107 107 ILE HD1 H -0.512 0.002 1 1236 107 107 ILE C C 176.793 0.000 1 1237 107 107 ILE CA C 62.745 0.017 1 1238 107 107 ILE CB C 38.079 0.007 1 1239 107 107 ILE CG1 C 27.437 0.007 1 1240 107 107 ILE CG2 C 17.110 0.005 1 1241 107 107 ILE CD1 C 12.128 0.006 1 1242 107 107 ILE N N 118.885 0.020 1 1243 108 108 VAL H H 8.656 0.002 1 1244 108 108 VAL HA H 4.274 0.002 1 1245 108 108 VAL HB H 2.220 0.001 1 1246 108 108 VAL HG1 H 0.840 0.001 2 1247 108 108 VAL HG2 H 0.853 0.002 2 1248 108 108 VAL C C 175.476 0.008 1 1249 108 108 VAL CA C 61.624 0.012 1 1250 108 108 VAL CB C 33.008 0.009 1 1251 108 108 VAL CG1 C 19.418 0.003 2 1252 108 108 VAL CG2 C 21.241 0.005 2 1253 108 108 VAL N N 123.983 0.013 1 1254 109 109 GLY H H 7.500 0.001 1 1255 109 109 GLY HA2 H 4.112 0.002 2 1256 109 109 GLY HA3 H 3.900 0.001 2 1257 109 109 GLY C C 169.982 0.003 1 1258 109 109 GLY CA C 44.603 0.019 1 1259 109 109 GLY N N 110.120 0.007 1 1260 110 110 PHE H H 8.203 0.002 1 1261 110 110 PHE HA H 4.774 0.001 1 1262 110 110 PHE HB2 H 3.098 0.002 2 1263 110 110 PHE HB3 H 3.124 0.002 2 1264 110 110 PHE HD1 H 7.447 0.002 3 1265 110 110 PHE HD2 H 7.447 0.002 3 1266 110 110 PHE HE1 H 7.220 0.003 3 1267 110 110 PHE HE2 H 7.220 0.003 3 1268 110 110 PHE HZ H 7.130 0.002 1 1269 110 110 PHE C C 174.361 0.000 1 1270 110 110 PHE CA C 55.687 0.005 1 1271 110 110 PHE CB C 41.951 0.022 1 1272 110 110 PHE CD1 C 132.204 0.014 3 1273 110 110 PHE CD2 C 132.204 0.014 3 1274 110 110 PHE CE1 C 131.153 0.027 3 1275 110 110 PHE CE2 C 131.153 0.027 3 1276 110 110 PHE CZ C 129.735 0.014 1 1277 110 110 PHE N N 115.276 0.013 1 1278 111 111 PRO HA H 5.359 0.003 1 1279 111 111 PRO HB2 H 2.320 0.003 2 1280 111 111 PRO HB3 H 3.177 0.003 2 1281 111 111 PRO HG2 H 1.943 0.001 2 1282 111 111 PRO HG3 H 2.102 0.001 2 1283 111 111 PRO HD2 H 3.569 0.001 2 1284 111 111 PRO HD3 H 3.825 0.001 2 1285 111 111 PRO C C 175.691 0.012 1 1286 111 111 PRO CA C 63.157 0.009 1 1287 111 111 PRO CB C 35.304 0.011 1 1288 111 111 PRO CG C 25.005 0.006 1 1289 111 111 PRO CD C 50.768 0.005 1 1290 112 112 HIS H H 8.952 0.001 1 1291 112 112 HIS HA H 4.963 0.005 1 1292 112 112 HIS HB2 H 3.108 0.002 2 1293 112 112 HIS HB3 H 3.379 0.003 2 1294 112 112 HIS HE1 H 7.746 0.002 1 1295 112 112 HIS C C 173.649 0.004 1 1296 112 112 HIS CA C 57.074 0.035 1 1297 112 112 HIS CB C 32.197 0.007 1 1298 112 112 HIS CE1 C 138.885 0.000 1 1299 112 112 HIS N N 123.708 0.007 1 1300 113 113 ILE H H 8.808 0.002 1 1301 113 113 ILE HA H 5.697 0.003 1 1302 113 113 ILE HB H 2.219 0.004 1 1303 113 113 ILE HG12 H 1.791 0.002 2 1304 113 113 ILE HG13 H 1.187 0.002 2 1305 113 113 ILE HG2 H 0.800 0.004 1 1306 113 113 ILE HD1 H 0.932 0.002 1 1307 113 113 ILE C C 176.130 0.005 1 1308 113 113 ILE CA C 60.995 0.014 1 1309 113 113 ILE CB C 38.055 0.019 1 1310 113 113 ILE CG1 C 28.268 0.005 1 1311 113 113 ILE CG2 C 19.171 0.009 1 1312 113 113 ILE CD1 C 13.354 0.014 1 1313 113 113 ILE N N 128.596 0.007 1 1314 114 114 ILE H H 8.721 0.001 1 1315 114 114 ILE HA H 4.973 0.003 1 1316 114 114 ILE HB H 2.215 0.003 1 1317 114 114 ILE HG12 H 1.463 0.005 2 1318 114 114 ILE HG13 H 1.662 0.002 2 1319 114 114 ILE HG2 H 1.140 0.002 1 1320 114 114 ILE HD1 H 1.317 0.003 1 1321 114 114 ILE C C 173.186 0.000 1 1322 114 114 ILE CA C 58.730 0.008 1 1323 114 114 ILE CB C 42.540 0.011 1 1324 114 114 ILE CG1 C 27.189 0.007 1 1325 114 114 ILE CG2 C 18.795 0.009 1 1326 114 114 ILE CD1 C 15.166 0.003 1 1327 114 114 ILE N N 119.668 0.010 1 1328 115 115 LEU H H 8.665 0.002 1 1329 115 115 LEU HA H 5.275 0.003 1 1330 115 115 LEU HB2 H 0.914 0.003 2 1331 115 115 LEU HB3 H 1.800 0.002 2 1332 115 115 LEU HG H 1.272 0.003 1 1333 115 115 LEU HD1 H 0.415 0.001 2 1334 115 115 LEU HD2 H 1.027 0.003 2 1335 115 115 LEU C C 173.601 0.015 1 1336 115 115 LEU CA C 53.782 0.012 1 1337 115 115 LEU CB C 46.134 0.006 1 1338 115 115 LEU CG C 27.437 0.015 1 1339 115 115 LEU CD1 C 27.533 0.008 2 1340 115 115 LEU CD2 C 23.540 0.004 2 1341 115 115 LEU N N 122.770 0.013 1 1342 116 116 VAL H H 9.472 0.002 1 1343 116 116 VAL HA H 4.858 0.002 1 1344 116 116 VAL HB H 2.193 0.003 1 1345 116 116 VAL HG1 H 0.991 0.003 2 1346 116 116 VAL HG2 H 1.050 0.003 2 1347 116 116 VAL C C 174.565 0.002 1 1348 116 116 VAL CA C 60.804 0.008 1 1349 116 116 VAL CB C 33.915 0.008 1 1350 116 116 VAL CG1 C 22.954 0.005 2 1351 116 116 VAL CG2 C 21.260 0.011 2 1352 116 116 VAL N N 130.411 0.006 1 1353 117 117 ASP H H 9.429 0.002 1 1354 117 117 ASP HA H 4.392 0.004 1 1355 117 117 ASP HB2 H 2.614 0.002 2 1356 117 117 ASP HB3 H 2.962 0.002 2 1357 117 117 ASP C C 176.567 0.000 1 1358 117 117 ASP CA C 52.600 0.008 1 1359 117 117 ASP CB C 40.584 0.013 1 1360 117 117 ASP N N 127.896 0.005 1 1361 118 118 PRO HA H 4.194 0.002 1 1362 118 118 PRO HB2 H 1.685 0.003 2 1363 118 118 PRO HB3 H 1.824 0.002 2 1364 118 118 PRO HG2 H 1.061 0.003 2 1365 118 118 PRO HG3 H 1.800 0.001 2 1366 118 118 PRO HD2 H 1.581 0.002 2 1367 118 118 PRO HD3 H 3.102 0.004 2 1368 118 118 PRO C C 177.534 0.007 1 1369 118 118 PRO CA C 65.165 0.015 1 1370 118 118 PRO CB C 32.813 0.005 1 1371 118 118 PRO CG C 28.192 0.028 1 1372 118 118 PRO CD C 50.443 0.009 1 1373 119 119 GLU H H 7.733 0.003 1 1374 119 119 GLU HA H 4.339 0.002 1 1375 119 119 GLU HB2 H 2.060 0.001 2 1376 119 119 GLU HB3 H 2.247 0.003 2 1377 119 119 GLU HG2 H 2.202 0.000 1 1378 119 119 GLU HG3 H 2.202 0.000 1 1379 119 119 GLU C C 176.722 0.006 1 1380 119 119 GLU CA C 55.639 0.009 1 1381 119 119 GLU CB C 30.577 0.013 1 1382 119 119 GLU CG C 37.136 0.000 1 1383 119 119 GLU N N 114.015 0.041 1 1384 120 120 GLY H H 8.588 0.002 1 1385 120 120 GLY HA2 H 4.273 0.005 2 1386 120 120 GLY HA3 H 3.430 0.001 2 1387 120 120 GLY C C 174.110 0.005 1 1388 120 120 GLY CA C 45.396 0.014 1 1389 120 120 GLY N N 108.218 0.009 1 1390 121 121 LYS H H 8.600 0.002 1 1391 121 121 LYS HA H 4.859 0.002 1 1392 121 121 LYS HB2 H 1.338 0.003 2 1393 121 121 LYS HB3 H 1.863 0.003 2 1394 121 121 LYS HG2 H 1.152 0.002 2 1395 121 121 LYS HG3 H 1.262 0.001 2 1396 121 121 LYS HD2 H 1.580 0.003 2 1397 121 121 LYS HD3 H 1.611 0.003 2 1398 121 121 LYS HE2 H 2.923 0.001 1 1399 121 121 LYS HE3 H 2.923 0.001 1 1400 121 121 LYS C C 176.458 0.002 1 1401 121 121 LYS CA C 54.962 0.012 1 1402 121 121 LYS CB C 33.452 0.008 1 1403 121 121 LYS CG C 25.563 0.008 1 1404 121 121 LYS CD C 28.846 0.007 1 1405 121 121 LYS CE C 41.982 0.009 1 1406 121 121 LYS N N 121.778 0.007 1 1407 122 122 ILE H H 9.006 0.001 1 1408 122 122 ILE HA H 4.272 0.003 1 1409 122 122 ILE HB H 1.925 0.003 1 1410 122 122 ILE HG12 H 1.118 0.004 2 1411 122 122 ILE HG13 H 1.871 0.007 2 1412 122 122 ILE HG2 H 0.933 0.002 1 1413 122 122 ILE HD1 H 0.988 0.002 1 1414 122 122 ILE C C 177.084 0.007 1 1415 122 122 ILE CA C 62.819 0.038 1 1416 122 122 ILE CB C 38.648 0.009 1 1417 122 122 ILE CG1 C 29.154 0.005 1 1418 122 122 ILE CG2 C 17.279 0.003 1 1419 122 122 ILE CD1 C 14.819 0.002 1 1420 122 122 ILE N N 122.058 0.008 1 1421 123 123 VAL H H 9.054 0.001 1 1422 123 123 VAL HA H 4.755 0.002 1 1423 123 123 VAL HB H 2.243 0.002 1 1424 123 123 VAL HG1 H 0.948 0.004 2 1425 123 123 VAL HG2 H 0.216 0.003 2 1426 123 123 VAL C C 175.584 0.002 1 1427 123 123 VAL CA C 61.151 0.006 1 1428 123 123 VAL CB C 33.401 0.011 1 1429 123 123 VAL CG1 C 22.778 0.005 2 1430 123 123 VAL CG2 C 18.230 0.017 2 1431 123 123 VAL N N 120.561 0.008 1 1432 124 124 ALA H H 7.793 0.001 1 1433 124 124 ALA HA H 4.657 0.001 1 1434 124 124 ALA HB H 1.473 0.004 1 1435 124 124 ALA C C 174.832 0.004 1 1436 124 124 ALA CA C 52.460 0.019 1 1437 124 124 ALA CB C 22.830 0.010 1 1438 124 124 ALA N N 121.102 0.010 1 1439 125 125 LYS H H 8.872 0.001 1 1440 125 125 LYS HA H 5.033 0.002 1 1441 125 125 LYS HB2 H 1.893 0.002 1 1442 125 125 LYS HB3 H 1.893 0.002 1 1443 125 125 LYS HG2 H 1.332 0.003 2 1444 125 125 LYS HG3 H 1.380 0.002 2 1445 125 125 LYS HD2 H 1.769 0.002 1 1446 125 125 LYS HD3 H 1.769 0.002 1 1447 125 125 LYS HE2 H 3.074 0.001 1 1448 125 125 LYS HE3 H 3.074 0.001 1 1449 125 125 LYS C C 173.417 0.010 1 1450 125 125 LYS CA C 55.141 0.017 1 1451 125 125 LYS CB C 36.651 0.007 1 1452 125 125 LYS CG C 23.625 0.025 1 1453 125 125 LYS CD C 29.414 0.000 1 1454 125 125 LYS CE C 42.426 0.000 1 1455 125 125 LYS N N 117.637 0.008 1 1456 126 126 GLU H H 7.941 0.001 1 1457 126 126 GLU HA H 3.998 0.001 1 1458 126 126 GLU HB2 H 2.134 0.000 2 1459 126 126 GLU HB3 H 2.195 0.002 2 1460 126 126 GLU HG2 H 2.193 0.003 1 1461 126 126 GLU HG3 H 2.192 0.002 1 1462 126 126 GLU C C 175.998 0.009 1 1463 126 126 GLU CA C 56.962 0.016 1 1464 126 126 GLU CB C 26.435 0.012 1 1465 126 126 GLU CG C 37.143 0.011 1 1466 126 126 GLU N N 115.236 0.010 1 1467 127 127 LEU H H 7.300 0.001 1 1468 127 127 LEU HA H 4.382 0.002 1 1469 127 127 LEU HB2 H 0.889 0.002 2 1470 127 127 LEU HB3 H 1.474 0.002 2 1471 127 127 LEU HG H 1.361 0.003 1 1472 127 127 LEU HD1 H 0.688 0.003 2 1473 127 127 LEU HD2 H 0.787 0.002 2 1474 127 127 LEU C C 176.766 0.004 1 1475 127 127 LEU CA C 54.609 0.024 1 1476 127 127 LEU CB C 43.963 0.020 1 1477 127 127 LEU CG C 27.033 0.014 1 1478 127 127 LEU CD1 C 26.323 0.006 2 1479 127 127 LEU CD2 C 23.560 0.011 2 1480 127 127 LEU N N 118.584 0.009 1 1481 128 128 ARG H H 7.929 0.001 1 1482 128 128 ARG HA H 4.475 0.001 1 1483 128 128 ARG HB2 H 1.632 0.002 2 1484 128 128 ARG HB3 H 1.945 0.001 2 1485 128 128 ARG HG2 H 1.351 0.001 2 1486 128 128 ARG HG3 H 1.541 0.002 2 1487 128 128 ARG HD2 H 3.147 0.002 2 1488 128 128 ARG HD3 H 3.212 0.001 2 1489 128 128 ARG C C 177.113 0.031 1 1490 128 128 ARG CA C 53.390 0.036 1 1491 128 128 ARG CB C 34.612 0.010 1 1492 128 128 ARG CG C 26.802 0.010 1 1493 128 128 ARG CD C 41.953 0.009 1 1494 128 128 ARG N N 118.625 0.014 1 1495 129 129 GLY H H 10.649 0.001 1 1496 129 129 GLY HA2 H 3.324 0.002 2 1497 129 129 GLY HA3 H 1.885 0.002 2 1498 129 129 GLY C C 175.931 0.003 1 1499 129 129 GLY CA C 45.461 0.021 1 1500 129 129 GLY N N 114.010 0.005 1 1501 130 130 ASP H H 8.540 0.001 1 1502 130 130 ASP HA H 4.532 0.003 1 1503 130 130 ASP HB2 H 2.544 0.002 2 1504 130 130 ASP HB3 H 2.760 0.001 2 1505 130 130 ASP C C 177.507 0.014 1 1506 130 130 ASP CA C 57.372 0.009 1 1507 130 130 ASP CB C 40.903 0.007 1 1508 130 130 ASP N N 123.975 0.009 1 1509 131 131 ASP H H 7.907 0.001 1 1510 131 131 ASP HA H 4.570 0.002 1 1511 131 131 ASP HB2 H 2.738 0.001 2 1512 131 131 ASP HB3 H 2.932 0.001 2 1513 131 131 ASP C C 179.038 0.008 1 1514 131 131 ASP CA C 56.983 0.016 1 1515 131 131 ASP CB C 40.934 0.013 1 1516 131 131 ASP N N 116.806 0.013 1 1517 132 132 LEU H H 7.542 0.003 1 1518 132 132 LEU HA H 3.791 0.002 1 1519 132 132 LEU HB2 H 1.583 0.002 2 1520 132 132 LEU HB3 H 1.820 0.003 2 1521 132 132 LEU HG H 1.415 0.002 1 1522 132 132 LEU HD1 H 0.790 0.002 2 1523 132 132 LEU HD2 H 0.925 0.003 2 1524 132 132 LEU C C 176.343 0.008 1 1525 132 132 LEU CA C 59.784 0.016 1 1526 132 132 LEU CB C 41.768 0.016 1 1527 132 132 LEU CG C 27.588 0.015 1 1528 132 132 LEU CD1 C 26.238 0.019 2 1529 132 132 LEU CD2 C 27.822 0.019 2 1530 132 132 LEU N N 123.869 0.010 1 1531 133 133 TYR H H 7.384 0.001 1 1532 133 133 TYR HA H 3.996 0.003 1 1533 133 133 TYR HB2 H 3.006 0.003 2 1534 133 133 TYR HB3 H 3.246 0.002 2 1535 133 133 TYR HD1 H 7.210 0.005 3 1536 133 133 TYR HD2 H 7.210 0.005 3 1537 133 133 TYR HE1 H 6.663 0.003 3 1538 133 133 TYR HE2 H 6.663 0.003 3 1539 133 133 TYR C C 177.426 0.006 1 1540 133 133 TYR CA C 62.133 0.011 1 1541 133 133 TYR CB C 38.576 0.017 1 1542 133 133 TYR CD1 C 133.885 0.027 3 1543 133 133 TYR CD2 C 133.885 0.027 3 1544 133 133 TYR CE1 C 118.516 0.019 3 1545 133 133 TYR CE2 C 118.516 0.019 3 1546 133 133 TYR N N 120.042 0.009 1 1547 134 134 ASN H H 8.399 0.001 1 1548 134 134 ASN HA H 4.403 0.002 1 1549 134 134 ASN HB2 H 2.921 0.001 1 1550 134 134 ASN HB3 H 2.921 0.001 1 1551 134 134 ASN HD21 H 7.018 0.001 1 1552 134 134 ASN HD22 H 7.841 0.000 1 1553 134 134 ASN C C 178.703 0.005 1 1554 134 134 ASN CA C 55.809 0.016 1 1555 134 134 ASN CB C 38.208 0.029 1 1556 134 134 ASN N N 114.936 0.016 1 1557 134 134 ASN ND2 N 112.061 0.024 1 1558 135 135 THR H H 8.265 0.002 1 1559 135 135 THR HA H 3.920 0.002 1 1560 135 135 THR HB H 4.190 0.001 1 1561 135 135 THR HG2 H 1.249 0.002 1 1562 135 135 THR C C 175.323 0.015 1 1563 135 135 THR CA C 67.402 0.024 1 1564 135 135 THR CB C 68.111 0.023 1 1565 135 135 THR CG2 C 21.453 0.005 1 1566 135 135 THR N N 117.387 0.036 1 1567 136 136 VAL H H 7.595 0.001 1 1568 136 136 VAL HA H 3.015 0.001 1 1569 136 136 VAL HB H 1.530 0.002 1 1570 136 136 VAL HG1 H -0.569 0.002 2 1571 136 136 VAL HG2 H 0.819 0.003 2 1572 136 136 VAL C C 176.457 0.006 1 1573 136 136 VAL CA C 68.272 0.016 1 1574 136 136 VAL CB C 30.941 0.003 1 1575 136 136 VAL CG1 C 21.999 0.003 2 1576 136 136 VAL CG2 C 24.568 0.014 2 1577 136 136 VAL N N 121.207 0.015 1 1578 137 137 GLU H H 8.114 0.001 1 1579 137 137 GLU HA H 2.682 0.001 1 1580 137 137 GLU HB2 H 1.661 0.002 2 1581 137 137 GLU HB3 H 1.998 0.001 2 1582 137 137 GLU HG2 H 2.077 0.005 2 1583 137 137 GLU HG3 H 2.134 0.002 2 1584 137 137 GLU C C 177.482 0.005 1 1585 137 137 GLU CA C 59.930 0.014 1 1586 137 137 GLU CB C 29.782 0.011 1 1587 137 137 GLU CG C 36.647 0.011 1 1588 137 137 GLU N N 118.266 0.039 1 1589 138 138 LYS H H 7.133 0.001 1 1590 138 138 LYS HA H 3.768 0.002 1 1591 138 138 LYS HB2 H 1.687 0.001 2 1592 138 138 LYS HB3 H 1.762 0.002 2 1593 138 138 LYS HG2 H 1.043 0.002 2 1594 138 138 LYS HG3 H 1.300 0.001 2 1595 138 138 LYS HD2 H 1.459 0.001 1 1596 138 138 LYS HD3 H 1.459 0.001 1 1597 138 138 LYS HE2 H 2.679 0.000 2 1598 138 138 LYS HE3 H 2.743 0.003 2 1599 138 138 LYS C C 179.193 0.010 1 1600 138 138 LYS CA C 59.040 0.027 1 1601 138 138 LYS CB C 32.158 0.010 1 1602 138 138 LYS CG C 24.617 0.012 1 1603 138 138 LYS CD C 29.299 0.009 1 1604 138 138 LYS CE C 41.890 0.009 1 1605 138 138 LYS N N 116.431 0.014 1 1606 139 139 PHE H H 7.338 0.002 1 1607 139 139 PHE HA H 4.010 0.002 1 1608 139 139 PHE HB2 H 2.223 0.003 2 1609 139 139 PHE HB3 H 2.308 0.002 2 1610 139 139 PHE HD1 H 7.456 0.003 3 1611 139 139 PHE HD2 H 7.456 0.003 3 1612 139 139 PHE HE1 H 7.322 0.002 3 1613 139 139 PHE HE2 H 7.322 0.002 3 1614 139 139 PHE C C 177.855 0.001 1 1615 139 139 PHE CA C 62.384 0.016 1 1616 139 139 PHE CB C 39.352 0.008 1 1617 139 139 PHE CD1 C 132.604 0.026 3 1618 139 139 PHE CD2 C 132.604 0.026 3 1619 139 139 PHE CE1 C 131.287 0.024 3 1620 139 139 PHE CE2 C 131.287 0.024 3 1621 139 139 PHE N N 116.336 0.042 1 1622 140 140 VAL H H 8.332 0.001 1 1623 140 140 VAL HA H 3.524 0.001 1 1624 140 140 VAL HB H 1.464 0.002 1 1625 140 140 VAL HG1 H 0.770 0.003 2 1626 140 140 VAL HG2 H 0.336 0.002 2 1627 140 140 VAL C C 177.747 0.017 1 1628 140 140 VAL CA C 65.242 0.015 1 1629 140 140 VAL CB C 31.390 0.015 1 1630 140 140 VAL CG1 C 21.906 0.005 2 1631 140 140 VAL CG2 C 22.576 0.009 2 1632 140 140 VAL N N 116.491 0.008 1 1633 141 141 ASN H H 7.862 0.001 1 1634 141 141 ASN HA H 4.826 0.001 1 1635 141 141 ASN HB2 H 2.788 0.004 2 1636 141 141 ASN HB3 H 2.842 0.003 2 1637 141 141 ASN HD21 H 6.914 0.000 1 1638 141 141 ASN HD22 H 7.804 0.000 1 1639 141 141 ASN C C 176.997 0.008 1 1640 141 141 ASN CA C 53.677 0.023 1 1641 141 141 ASN CB C 38.448 0.020 1 1642 141 141 ASN N N 116.956 0.011 1 1643 141 141 ASN ND2 N 111.238 0.007 1 1644 142 142 GLY H H 7.466 0.002 1 1645 142 142 GLY HA2 H 3.976 0.002 2 1646 142 142 GLY HA3 H 3.902 0.001 2 1647 142 142 GLY C C 174.336 0.002 1 1648 142 142 GLY CA C 45.985 0.017 1 1649 142 142 GLY N N 107.938 0.005 1 1650 143 143 ALA H H 7.950 0.001 1 1651 143 143 ALA HA H 4.341 0.001 1 1652 143 143 ALA HB H 1.473 0.004 1 1653 143 143 ALA C C 178.212 0.003 1 1654 143 143 ALA CA C 52.826 0.023 1 1655 143 143 ALA CB C 19.244 0.025 1 1656 143 143 ALA N N 123.441 0.007 1 1657 144 144 LYS H H 8.187 0.001 1 1658 144 144 LYS HA H 4.295 0.003 1 1659 144 144 LYS HB2 H 1.793 0.001 2 1660 144 144 LYS HB3 H 1.858 0.001 2 1661 144 144 LYS HG2 H 1.456 0.002 1 1662 144 144 LYS HG3 H 1.456 0.002 1 1663 144 144 LYS HD2 H 1.690 0.000 1 1664 144 144 LYS HD3 H 1.690 0.000 1 1665 144 144 LYS HE2 H 3.024 0.001 1 1666 144 144 LYS HE3 H 3.024 0.001 1 1667 144 144 LYS C C 176.945 0.004 1 1668 144 144 LYS CA C 56.519 0.021 1 1669 144 144 LYS CB C 33.030 0.011 1 1670 144 144 LYS CG C 24.763 0.000 1 1671 144 144 LYS CD C 29.002 0.000 1 1672 144 144 LYS CE C 42.078 0.000 1 1673 144 144 LYS N N 120.149 0.009 1 1674 145 145 GLU H H 8.363 0.001 1 1675 145 145 GLU HA H 4.295 0.001 1 1676 145 145 GLU HB2 H 1.970 0.001 2 1677 145 145 GLU HB3 H 2.077 0.001 2 1678 145 145 GLU HG2 H 2.293 0.001 1 1679 145 145 GLU HG3 H 2.293 0.001 1 1680 145 145 GLU C C 177.116 0.024 1 1681 145 145 GLU CA C 56.903 0.014 1 1682 145 145 GLU CB C 30.242 0.017 1 1683 145 145 GLU CG C 36.408 0.000 1 1684 145 145 GLU N N 120.992 0.061 1 1685 146 146 GLY H H 8.371 0.001 1 1686 146 146 GLY HA2 H 3.910 0.000 2 1687 146 146 GLY HA3 H 3.961 0.000 2 1688 146 146 GLY C C 174.108 0.000 1 1689 146 146 GLY CA C 45.401 0.009 1 1690 146 146 GLY N N 109.467 0.007 1 1691 151 151 HIS HA H 4.609 0.001 1 1692 151 151 HIS C C 174.258 0.000 1 1693 151 151 HIS CA C 56.165 0.020 1 1694 151 151 HIS CB C 30.833 0.000 1 1695 152 152 HIS H H 7.964 0.000 1 1696 152 152 HIS C C 179.586 0.000 1 1697 152 152 HIS CA C 57.656 0.000 1 1698 152 152 HIS CB C 31.022 0.000 1 1699 152 152 HIS N N 125.705 0.009 1 stop_ save_