data_18394 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the uncharacterized thioredoxin-like protein BVU_1432 from Bacteroides vulgatus ; _BMRB_accession_number 18394 _BMRB_flat_file_name bmr18394.str _Entry_type original _Submission_date 2012-04-13 _Accession_date 2012-04-13 _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" 875 "13C chemical shifts" 662 "15N chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-24 original author . stop_ _Original_release_date 2012-04-24 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the uncharacterized thioredoxin-like protein BVU_1432 from Bacteroides vulgatus' _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 'uncharacterized thioredoxin-like protein BVU_1432' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'uncharacterized thioredoxin-like protein' $uncharacterized_thioredoxin-like_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_uncharacterized_thioredoxin-like_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common uncharacterized_thioredoxin-like_protein _Molecular_mass 17321.625 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 152 _Mol_residue_sequence ; MSLEIPEDKIKEASIIDIQL KDLKGNTRSLTDLKGKVVLI DFTVYNNAMSAAHNLALREL YNKYASQGFEIYQISLDGDE HFWKTSADNLPWVCVRDANG AYSSYISLYNVTNLPSVFLV NRNNELSARGENIKDLDEAI KKLLEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 GLU 5 ILE 6 PRO 7 GLU 8 ASP 9 LYS 10 ILE 11 LYS 12 GLU 13 ALA 14 SER 15 ILE 16 ILE 17 ASP 18 ILE 19 GLN 20 LEU 21 LYS 22 ASP 23 LEU 24 LYS 25 GLY 26 ASN 27 THR 28 ARG 29 SER 30 LEU 31 THR 32 ASP 33 LEU 34 LYS 35 GLY 36 LYS 37 VAL 38 VAL 39 LEU 40 ILE 41 ASP 42 PHE 43 THR 44 VAL 45 TYR 46 ASN 47 ASN 48 ALA 49 MET 50 SER 51 ALA 52 ALA 53 HIS 54 ASN 55 LEU 56 ALA 57 LEU 58 ARG 59 GLU 60 LEU 61 TYR 62 ASN 63 LYS 64 TYR 65 ALA 66 SER 67 GLN 68 GLY 69 PHE 70 GLU 71 ILE 72 TYR 73 GLN 74 ILE 75 SER 76 LEU 77 ASP 78 GLY 79 ASP 80 GLU 81 HIS 82 PHE 83 TRP 84 LYS 85 THR 86 SER 87 ALA 88 ASP 89 ASN 90 LEU 91 PRO 92 TRP 93 VAL 94 CYS 95 VAL 96 ARG 97 ASP 98 ALA 99 ASN 100 GLY 101 ALA 102 TYR 103 SER 104 SER 105 TYR 106 ILE 107 SER 108 LEU 109 TYR 110 ASN 111 VAL 112 THR 113 ASN 114 LEU 115 PRO 116 SER 117 VAL 118 PHE 119 LEU 120 VAL 121 ASN 122 ARG 123 ASN 124 ASN 125 GLU 126 LEU 127 SER 128 ALA 129 ARG 130 GLY 131 GLU 132 ASN 133 ILE 134 LYS 135 ASP 136 LEU 137 ASP 138 GLU 139 ALA 140 ILE 141 LYS 142 LYS 143 LEU 144 LEU 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 2LRT "Solution Structure Of The Uncharacterized Thioredoxin-Like Protein Bvu_1432 From Bacteroides Vulgatus" 100.00 152 100.00 100.00 2.26e-106 EMBL CDF16966 "putative uncharacterized protein [Bacteroides vulgatus CAG:6]" 94.08 382 98.60 100.00 3.12e-95 EMBL CUO29636 "alkyl hydroperoxide reductase [Bacteroides vulgatus]" 94.08 411 98.60 100.00 1.03e-94 EMBL CUO85201 "alkyl hydroperoxide reductase [Bacteroides vulgatus]" 94.08 382 98.60 100.00 3.12e-95 EMBL CUQ48135 "alkyl hydroperoxide reductase [Bacteroides vulgatus]" 94.08 411 98.60 100.00 1.03e-94 GB ABR39120 "conserved hypothetical protein [Bacteroides vulgatus ATCC 8482]" 94.08 382 98.60 100.00 3.12e-95 GB AII62029 "hypothetical protein EL88_02010 [Bacteroides dorei]" 94.08 382 97.20 99.30 2.53e-94 GB AII66966 "hypothetical protein GV66_04190 [Bacteroides dorei]" 94.08 382 97.20 99.30 2.53e-94 GB ALA72799 "peroxiredoxin [Bacteroides dorei]" 94.08 382 97.20 99.30 2.53e-94 GB ALB76210 "ahpC/TSA family protein [uncultured bacterium 35i19]" 94.08 382 98.60 100.00 3.12e-95 REF WP_005845396 "MULTISPECIES: hypothetical protein [Bacteroides]" 94.08 382 98.60 100.00 3.12e-95 REF WP_007842036 "hypothetical protein [Bacteroides dorei]" 94.08 382 97.20 99.30 2.73e-94 REF WP_007847144 "hypothetical protein [Bacteroides dorei]" 94.08 382 97.20 99.30 2.35e-94 REF WP_007855055 "hypothetical protein [Bacteroides dorei]" 94.08 382 97.20 99.30 3.95e-94 REF WP_008655597 "MULTISPECIES: hypothetical protein [Bacteroides]" 94.08 382 97.20 99.30 2.53e-94 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $uncharacterized_thioredoxin-like_protein 'Bacteroides vulgatus' 821 Bacteria . Bacteroides vulgatus 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 $uncharacterized_thioredoxin-like_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 6.8, 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $uncharacterized_thioredoxin-like_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, pD6.4, 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $uncharacterized_thioredoxin-like_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 . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement 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_VNMR _Saveframe_category software _Name VNMR _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_ 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 'Collection and processing of 3D Non-Uniform Sampled data' 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 'Collection and processing of 3D NUS data' 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_ ######################### # 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 700 _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_CT-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C CT-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 6.8 . 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 . 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 CT-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 'uncharacterized thioredoxin-like 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 1 1 MET HE H 2.105 0.01 1 2 1 1 MET CE C 17.322 0.05 1 3 3 3 LEU HA H 4.402 0.002 1 4 3 3 LEU HB2 H 1.653 0.001 1 5 3 3 LEU HB3 H 1.653 0.001 1 6 3 3 LEU HG H 1.645 0.001 1 7 3 3 LEU HD1 H 0.955 0.01 2 8 3 3 LEU HD2 H 0.916 0.001 2 9 3 3 LEU C C 177.012 0.008 1 10 3 3 LEU CA C 55.472 0.005 1 11 3 3 LEU CB C 42.419 0.05 1 12 3 3 LEU CG C 27.135 0.05 1 13 3 3 LEU CD1 C 24.869 0.05 2 14 3 3 LEU CD2 C 23.746 0.05 2 15 4 4 GLU H H 8.480 0.002 1 16 4 4 GLU HA H 4.302 0.003 1 17 4 4 GLU HB2 H 2.007 0.01 2 18 4 4 GLU HB3 H 1.918 0.001 2 19 4 4 GLU HG2 H 2.258 0.001 1 20 4 4 GLU HG3 H 2.258 0.001 1 21 4 4 GLU C C 175.961 0.003 1 22 4 4 GLU CA C 56.681 0.05 1 23 4 4 GLU CB C 30.320 0.001 1 24 4 4 GLU CG C 36.390 0.010 1 25 4 4 GLU N N 121.947 0.041 1 26 5 5 ILE H H 8.169 0.003 1 27 5 5 ILE HA H 4.511 0.002 1 28 5 5 ILE HB H 1.909 0.003 1 29 5 5 ILE HG12 H 1.188 0.002 2 30 5 5 ILE HG13 H 1.512 0.003 2 31 5 5 ILE HG2 H 0.962 0.004 1 32 5 5 ILE HD1 H 0.888 0.002 1 33 5 5 ILE C C 174.393 0.05 1 34 5 5 ILE CA C 58.392 0.015 1 35 5 5 ILE CB C 38.769 0.013 1 36 5 5 ILE CG1 C 26.974 0.004 1 37 5 5 ILE CG2 C 17.388 0.05 1 38 5 5 ILE CD1 C 12.735 0.05 1 39 5 5 ILE N N 123.409 0.049 1 40 6 6 PRO HA H 4.451 0.003 1 41 6 6 PRO HB2 H 2.345 0.002 2 42 6 6 PRO HB3 H 1.972 0.004 2 43 6 6 PRO HG2 H 2.087 0.005 2 44 6 6 PRO HG3 H 2.027 0.004 2 45 6 6 PRO HD2 H 3.889 0.002 2 46 6 6 PRO HD3 H 3.727 0.001 2 47 6 6 PRO C C 177.079 0.010 1 48 6 6 PRO CA C 63.417 0.003 1 49 6 6 PRO CB C 32.261 0.031 1 50 6 6 PRO CG C 27.504 0.002 1 51 6 6 PRO CD C 51.151 0.003 1 52 7 7 GLU H H 8.564 0.002 1 53 7 7 GLU HA H 4.240 0.004 1 54 7 7 GLU HB2 H 2.102 0.001 2 55 7 7 GLU HB3 H 1.955 0.003 2 56 7 7 GLU HG2 H 2.314 0.001 1 57 7 7 GLU HG3 H 2.314 0.001 1 58 7 7 GLU C C 176.376 0.004 1 59 7 7 GLU CA C 57.100 0.006 1 60 7 7 GLU CB C 30.381 0.007 1 61 7 7 GLU CG C 36.527 0.005 1 62 7 7 GLU N N 121.146 0.019 1 63 8 8 ASP H H 8.361 0.002 1 64 8 8 ASP HA H 4.598 0.003 1 65 8 8 ASP HB2 H 2.697 0.003 2 66 8 8 ASP HB3 H 2.666 0.004 2 67 8 8 ASP C C 176.185 0.002 1 68 8 8 ASP CA C 54.497 0.001 1 69 8 8 ASP CB C 41.048 0.021 1 70 8 8 ASP N N 121.037 0.023 1 71 9 9 LYS H H 8.080 0.002 1 72 9 9 LYS HA H 4.341 0.002 1 73 9 9 LYS HB2 H 1.866 0.001 2 74 9 9 LYS HB3 H 1.790 0.003 2 75 9 9 LYS HG2 H 1.461 0.002 1 76 9 9 LYS HG3 H 1.461 0.002 1 77 9 9 LYS HD2 H 1.720 0.004 1 78 9 9 LYS HD3 H 1.720 0.004 1 79 9 9 LYS HE2 H 3.021 0.004 1 80 9 9 LYS HE3 H 3.020 0.004 1 81 9 9 LYS C C 176.634 0.003 1 82 9 9 LYS CA C 56.365 0.020 1 83 9 9 LYS CB C 33.157 0.05 1 84 9 9 LYS CG C 24.744 0.05 1 85 9 9 LYS CD C 28.815 0.008 1 86 9 9 LYS CE C 41.990 0.05 1 87 9 9 LYS N N 121.047 0.037 1 88 10 10 ILE H H 8.040 0.002 1 89 10 10 ILE HA H 4.103 0.002 1 90 10 10 ILE HB H 1.886 0.002 1 91 10 10 ILE HG12 H 1.495 0.002 2 92 10 10 ILE HG13 H 1.219 0.003 2 93 10 10 ILE HG2 H 0.909 0.003 1 94 10 10 ILE HD1 H 0.864 0.001 1 95 10 10 ILE C C 176.219 0.003 1 96 10 10 ILE CA C 61.449 0.007 1 97 10 10 ILE CB C 38.359 0.008 1 98 10 10 ILE CG1 C 27.640 0.007 1 99 10 10 ILE CG2 C 17.601 0.05 1 100 10 10 ILE CD1 C 12.871 0.05 1 101 10 10 ILE N N 121.823 0.028 1 102 11 11 LYS H H 8.265 0.002 1 103 11 11 LYS HA H 4.335 0.004 1 104 11 11 LYS HB2 H 1.859 0.003 2 105 11 11 LYS HB3 H 1.785 0.001 2 106 11 11 LYS HG2 H 1.454 0.002 1 107 11 11 LYS HG3 H 1.454 0.003 1 108 11 11 LYS HD2 H 1.722 0.002 1 109 11 11 LYS HD3 H 1.722 0.001 1 110 11 11 LYS HE2 H 3.011 0.002 1 111 11 11 LYS HE3 H 3.011 0.002 1 112 11 11 LYS C C 176.391 0.006 1 113 11 11 LYS CA C 56.288 0.002 1 114 11 11 LYS CB C 33.161 0.006 1 115 11 11 LYS CG C 24.756 0.002 1 116 11 11 LYS CD C 28.996 0.010 1 117 11 11 LYS CE C 42.003 0.05 1 118 11 11 LYS N N 125.173 0.027 1 119 12 12 GLU H H 8.408 0.002 1 120 12 12 GLU HA H 4.263 0.003 1 121 12 12 GLU HB2 H 2.055 0.01 2 122 12 12 GLU HB3 H 1.949 0.003 2 123 12 12 GLU HG2 H 2.309 0.003 1 124 12 12 GLU HG3 H 2.309 0.003 1 125 12 12 GLU C C 175.973 0.009 1 126 12 12 GLU CA C 56.848 0.026 1 127 12 12 GLU CB C 30.385 0.007 1 128 12 12 GLU CG C 36.269 0.05 1 129 12 12 GLU N N 122.514 0.023 1 130 13 13 ALA H H 8.347 0.002 1 131 13 13 ALA HA H 4.415 0.002 1 132 13 13 ALA HB H 1.447 0.003 1 133 13 13 ALA C C 177.244 0.007 1 134 13 13 ALA CA C 52.305 0.003 1 135 13 13 ALA CB C 19.578 0.001 1 136 13 13 ALA N N 124.793 0.030 1 137 14 14 SER H H 8.303 0.002 1 138 14 14 SER HA H 4.511 0.003 1 139 14 14 SER HB2 H 3.914 0.004 1 140 14 14 SER HB3 H 3.914 0.004 1 141 14 14 SER C C 173.855 0.027 1 142 14 14 SER CA C 58.572 0.006 1 143 14 14 SER CB C 64.060 0.012 1 144 14 14 SER N N 115.542 0.034 1 145 15 15 ILE H H 8.066 0.003 1 146 15 15 ILE HA H 4.225 0.004 1 147 15 15 ILE HB H 1.919 0.002 1 148 15 15 ILE HG12 H 1.372 0.003 2 149 15 15 ILE HG13 H 1.090 0.003 2 150 15 15 ILE HG2 H 0.761 0.003 1 151 15 15 ILE HD1 H 0.750 0.004 1 152 15 15 ILE C C 174.715 0.002 1 153 15 15 ILE CA C 60.540 0.002 1 154 15 15 ILE CB C 39.782 0.005 1 155 15 15 ILE CG1 C 28.331 0.002 1 156 15 15 ILE CG2 C 17.644 0.003 1 157 15 15 ILE CD1 C 14.952 0.003 1 158 15 15 ILE N N 121.719 0.034 1 159 16 16 ILE H H 7.638 0.002 1 160 16 16 ILE HA H 4.131 0.003 1 161 16 16 ILE HB H 1.646 0.004 1 162 16 16 ILE HG12 H 1.363 0.003 2 163 16 16 ILE HG13 H 1.050 0.004 2 164 16 16 ILE HG2 H 0.958 0.004 1 165 16 16 ILE HD1 H 0.556 0.003 1 166 16 16 ILE C C 175.159 0.009 1 167 16 16 ILE CA C 60.206 0.004 1 168 16 16 ILE CB C 37.820 0.003 1 169 16 16 ILE CG1 C 27.062 0.006 1 170 16 16 ILE CG2 C 17.970 0.05 1 171 16 16 ILE CD1 C 13.181 0.005 1 172 16 16 ILE N N 125.279 0.038 1 173 17 17 ASP H H 8.476 0.002 1 174 17 17 ASP HA H 4.479 0.005 1 175 17 17 ASP HB2 H 2.648 0.005 2 176 17 17 ASP HB3 H 2.544 0.002 2 177 17 17 ASP C C 175.198 0.026 1 178 17 17 ASP CA C 54.644 0.007 1 179 17 17 ASP CB C 41.442 0.028 1 180 17 17 ASP N N 126.992 0.028 1 181 18 18 ILE H H 7.410 0.002 1 182 18 18 ILE HA H 3.744 0.004 1 183 18 18 ILE HB H 1.064 0.005 1 184 18 18 ILE HG12 H 0.298 0.004 2 185 18 18 ILE HG13 H 1.520 0.003 2 186 18 18 ILE HG2 H 0.133 0.005 1 187 18 18 ILE HD1 H 0.190 0.006 1 188 18 18 ILE C C 173.870 0.003 1 189 18 18 ILE CA C 61.346 0.004 1 190 18 18 ILE CB C 40.840 0.05 1 191 18 18 ILE CG1 C 26.114 0.006 1 192 18 18 ILE CG2 C 17.015 0.002 1 193 18 18 ILE CD1 C 14.230 0.002 1 194 18 18 ILE N N 123.674 0.029 1 195 19 19 GLN H H 7.078 0.003 1 196 19 19 GLN HA H 4.936 0.006 1 197 19 19 GLN HB2 H 1.986 0.003 2 198 19 19 GLN HB3 H 1.720 0.003 2 199 19 19 GLN HG2 H 2.209 0.004 1 200 19 19 GLN HG3 H 2.209 0.004 1 201 19 19 GLN HE21 H 7.628 0.001 1 202 19 19 GLN HE22 H 6.712 0.001 1 203 19 19 GLN C C 174.248 0.008 1 204 19 19 GLN CA C 54.627 0.007 1 205 19 19 GLN CB C 30.009 0.025 1 206 19 19 GLN CG C 33.146 0.004 1 207 19 19 GLN N N 123.334 0.037 1 208 19 19 GLN NE2 N 111.295 0.042 1 209 20 20 LEU H H 7.573 0.002 1 210 20 20 LEU HA H 4.933 0.005 1 211 20 20 LEU HB2 H 1.519 0.005 2 212 20 20 LEU HB3 H 1.411 0.003 2 213 20 20 LEU HG H 1.506 0.006 1 214 20 20 LEU HD1 H 1.325 0.005 2 215 20 20 LEU HD2 H 0.639 0.005 2 216 20 20 LEU C C 174.830 0.012 1 217 20 20 LEU CA C 52.942 0.017 1 218 20 20 LEU CB C 48.800 0.05 1 219 20 20 LEU CG C 27.044 0.005 1 220 20 20 LEU CD1 C 23.317 0.004 2 221 20 20 LEU CD2 C 28.161 0.012 2 222 20 20 LEU N N 124.582 0.031 1 223 21 21 LYS H H 8.513 0.002 1 224 21 21 LYS HA H 5.083 0.006 1 225 21 21 LYS HB2 H 2.052 0.003 2 226 21 21 LYS HB3 H 1.640 0.005 2 227 21 21 LYS HG2 H 1.501 0.003 2 228 21 21 LYS HG3 H 1.233 0.003 2 229 21 21 LYS HD2 H 1.648 0.003 1 230 21 21 LYS HD3 H 1.648 0.003 1 231 21 21 LYS HE2 H 3.025 0.003 1 232 21 21 LYS HE3 H 3.025 0.003 1 233 21 21 LYS C C 177.040 0.028 1 234 21 21 LYS CA C 56.090 0.006 1 235 21 21 LYS CB C 34.984 0.016 1 236 21 21 LYS CG C 26.177 0.003 1 237 21 21 LYS CD C 29.541 0.006 1 238 21 21 LYS CE C 42.088 0.05 1 239 21 21 LYS N N 118.739 0.021 1 240 22 22 ASP H H 8.484 0.002 1 241 22 22 ASP HA H 5.565 0.004 1 242 22 22 ASP HB2 H 3.770 0.006 2 243 22 22 ASP HB3 H 2.695 0.006 2 244 22 22 ASP C C 179.403 0.001 1 245 22 22 ASP CA C 52.205 0.008 1 246 22 22 ASP CB C 42.610 0.007 1 247 22 22 ASP N N 120.570 0.036 1 248 23 23 LEU H H 8.124 0.003 1 249 23 23 LEU HA H 4.041 0.004 1 250 23 23 LEU HB2 H 1.602 0.004 2 251 23 23 LEU HB3 H 1.360 0.003 2 252 23 23 LEU HG H 1.365 0.01 1 253 23 23 LEU HD1 H 0.627 0.004 2 254 23 23 LEU HD2 H 0.224 0.004 2 255 23 23 LEU C C 178.241 0.001 1 256 23 23 LEU CA C 58.240 0.006 1 257 23 23 LEU CB C 42.615 0.008 1 258 23 23 LEU CG C 27.373 0.005 1 259 23 23 LEU CD1 C 25.636 0.003 2 260 23 23 LEU CD2 C 24.715 0.05 2 261 23 23 LEU N N 118.386 0.035 1 262 24 24 LYS H H 8.030 0.002 1 263 24 24 LYS HA H 4.426 0.006 1 264 24 24 LYS HB2 H 2.077 0.003 2 265 24 24 LYS HB3 H 1.943 0.005 2 266 24 24 LYS HG2 H 1.497 0.003 2 267 24 24 LYS HG3 H 1.386 0.004 2 268 24 24 LYS HD2 H 1.676 0.003 1 269 24 24 LYS HD3 H 1.676 0.003 1 270 24 24 LYS HE2 H 2.988 0.002 1 271 24 24 LYS HE3 H 2.988 0.001 1 272 24 24 LYS C C 176.679 0.005 1 273 24 24 LYS CA C 55.397 0.006 1 274 24 24 LYS CB C 32.801 0.003 1 275 24 24 LYS CG C 25.425 0.010 1 276 24 24 LYS CD C 28.789 0.05 1 277 24 24 LYS CE C 42.044 0.05 1 278 24 24 LYS N N 117.724 0.021 1 279 25 25 GLY H H 8.269 0.002 1 280 25 25 GLY HA2 H 4.346 0.003 2 281 25 25 GLY HA3 H 3.739 0.004 2 282 25 25 GLY C C 174.014 0.002 1 283 25 25 GLY CA C 45.385 0.003 1 284 25 25 GLY N N 107.824 0.047 1 285 26 26 ASN H H 8.643 0.001 1 286 26 26 ASN HA H 4.938 0.005 1 287 26 26 ASN HB2 H 2.977 0.004 2 288 26 26 ASN HB3 H 2.657 0.003 2 289 26 26 ASN HD21 H 7.052 0.001 1 290 26 26 ASN HD22 H 8.312 0.001 1 291 26 26 ASN C C 175.342 0.012 1 292 26 26 ASN CA C 52.434 0.002 1 293 26 26 ASN CB C 39.194 0.003 1 294 26 26 ASN N N 120.757 0.024 1 295 26 26 ASN ND2 N 116.236 0.051 1 296 27 27 THR H H 9.026 0.002 1 297 27 27 THR HA H 4.051 0.006 1 298 27 27 THR HB H 4.046 0.002 1 299 27 27 THR HG2 H 1.064 0.003 1 300 27 27 THR C C 173.858 0.05 1 301 27 27 THR CA C 64.595 0.006 1 302 27 27 THR CB C 68.537 0.009 1 303 27 27 THR CG2 C 22.093 0.008 1 304 27 27 THR N N 120.881 0.034 1 305 28 28 ARG H H 9.329 0.004 1 306 28 28 ARG HA H 4.868 0.003 1 307 28 28 ARG HB2 H 2.149 0.004 2 308 28 28 ARG HB3 H 1.875 0.007 2 309 28 28 ARG HG2 H 1.569 0.003 2 310 28 28 ARG HG3 H 1.774 0.005 2 311 28 28 ARG HD2 H 3.415 0.002 2 312 28 28 ARG HD3 H 3.064 0.005 2 313 28 28 ARG HE H 7.716 0.01 1 314 28 28 ARG C C 175.764 0.008 1 315 28 28 ARG CA C 52.678 0.001 1 316 28 28 ARG CB C 29.672 0.011 1 317 28 28 ARG CG C 26.926 0.05 1 318 28 28 ARG CD C 40.956 0.004 1 319 28 28 ARG N N 128.859 0.027 1 320 28 28 ARG NE N 82.369 0.05 1 321 29 29 SER H H 8.597 0.002 1 322 29 29 SER HA H 6.038 0.005 1 323 29 29 SER HB2 H 4.014 0.004 2 324 29 29 SER HB3 H 3.969 0.005 2 325 29 29 SER C C 175.783 0.017 1 326 29 29 SER CA C 56.212 0.007 1 327 29 29 SER CB C 65.283 0.009 1 328 29 29 SER N N 121.833 0.024 1 329 30 30 LEU H H 8.394 0.002 1 330 30 30 LEU HA H 3.761 0.005 1 331 30 30 LEU HB2 H 1.529 0.003 1 332 30 30 LEU HB3 H 1.529 0.003 1 333 30 30 LEU HG H 1.274 0.003 1 334 30 30 LEU HD1 H 0.650 0.003 2 335 30 30 LEU HD2 H 0.295 0.005 2 336 30 30 LEU C C 180.717 0.05 1 337 30 30 LEU CA C 57.475 0.003 1 338 30 30 LEU CB C 41.947 0.003 1 339 30 30 LEU CG C 27.162 0.005 1 340 30 30 LEU CD1 C 25.495 0.05 2 341 30 30 LEU CD2 C 24.332 0.05 2 342 30 30 LEU N N 127.157 0.028 1 343 31 31 THR H H 8.572 0.002 1 344 31 31 THR HA H 4.392 0.006 1 345 31 31 THR HB H 4.230 0.002 1 346 31 31 THR HG2 H 1.274 0.005 1 347 31 31 THR C C 177.631 0.016 1 348 31 31 THR CA C 64.273 0.003 1 349 31 31 THR CB C 69.100 0.006 1 350 31 31 THR CG2 C 21.706 0.002 1 351 31 31 THR N N 112.301 0.029 1 352 32 32 ASP H H 7.496 0.002 1 353 32 32 ASP HA H 4.565 0.004 1 354 32 32 ASP HB2 H 2.985 0.004 2 355 32 32 ASP HB3 H 2.909 0.003 2 356 32 32 ASP C C 177.149 0.006 1 357 32 32 ASP CA C 56.187 0.05 1 358 32 32 ASP CB C 41.010 0.018 1 359 32 32 ASP N N 121.006 0.024 1 360 33 33 LEU H H 7.565 0.002 1 361 33 33 LEU HA H 4.385 0.003 1 362 33 33 LEU HB2 H 1.744 0.003 2 363 33 33 LEU HB3 H 1.605 0.001 2 364 33 33 LEU HG H 1.651 0.004 1 365 33 33 LEU HD1 H 0.942 0.004 2 366 33 33 LEU HD2 H 0.891 0.005 2 367 33 33 LEU C C 175.763 0.008 1 368 33 33 LEU CA C 53.636 0.011 1 369 33 33 LEU CB C 42.529 0.011 1 370 33 33 LEU CG C 27.130 0.05 1 371 33 33 LEU CD1 C 26.810 0.014 2 372 33 33 LEU CD2 C 23.443 0.005 2 373 33 33 LEU N N 117.749 0.037 1 374 34 34 LYS H H 6.914 0.002 1 375 34 34 LYS HA H 4.116 0.005 1 376 34 34 LYS HB2 H 1.857 0.003 2 377 34 34 LYS HB3 H 1.708 0.003 2 378 34 34 LYS HG2 H 1.438 0.007 1 379 34 34 LYS HG3 H 1.438 0.007 1 380 34 34 LYS HD2 H 1.736 0.002 1 381 34 34 LYS HD3 H 1.736 0.003 1 382 34 34 LYS HE2 H 2.972 0.001 1 383 34 34 LYS HE3 H 2.972 0.001 1 384 34 34 LYS C C 176.478 0.035 1 385 34 34 LYS CA C 59.209 0.012 1 386 34 34 LYS CB C 32.224 0.023 1 387 34 34 LYS CG C 25.946 0.040 1 388 34 34 LYS CD C 29.587 0.011 1 389 34 34 LYS CE C 41.951 0.05 1 390 34 34 LYS N N 120.816 0.026 1 391 35 35 GLY H H 8.727 0.001 1 392 35 35 GLY HA2 H 4.628 0.003 2 393 35 35 GLY HA3 H 3.670 0.003 2 394 35 35 GLY C C 173.917 0.008 1 395 35 35 GLY CA C 44.983 0.004 1 396 35 35 GLY N N 115.981 0.023 1 397 36 36 LYS H H 8.123 0.001 1 398 36 36 LYS HA H 4.648 0.005 1 399 36 36 LYS HB2 H 1.732 0.003 2 400 36 36 LYS HB3 H 1.593 0.003 2 401 36 36 LYS HG2 H 1.387 0.007 2 402 36 36 LYS HG3 H 1.126 0.003 2 403 36 36 LYS HD2 H 1.449 0.005 1 404 36 36 LYS HD3 H 1.449 0.005 1 405 36 36 LYS HE2 H 2.977 0.002 1 406 36 36 LYS HE3 H 2.977 0.002 1 407 36 36 LYS C C 175.512 0.006 1 408 36 36 LYS CA C 55.280 0.010 1 409 36 36 LYS CB C 33.799 0.011 1 410 36 36 LYS CG C 26.328 0.006 1 411 36 36 LYS CD C 30.120 0.003 1 412 36 36 LYS CE C 42.124 0.05 1 413 36 36 LYS N N 121.425 0.023 1 414 37 37 VAL H H 8.188 0.002 1 415 37 37 VAL HA H 4.196 0.004 1 416 37 37 VAL HB H 2.031 0.005 1 417 37 37 VAL HG1 H 1.165 0.005 2 418 37 37 VAL HG2 H 1.004 0.005 2 419 37 37 VAL C C 174.862 0.001 1 420 37 37 VAL CA C 62.903 0.006 1 421 37 37 VAL CB C 33.170 0.006 1 422 37 37 VAL CG1 C 21.796 0.05 2 423 37 37 VAL CG2 C 25.117 0.007 2 424 37 37 VAL N N 120.657 0.026 1 425 38 38 VAL H H 8.452 0.002 1 426 38 38 VAL HA H 5.111 0.004 1 427 38 38 VAL HB H 1.685 0.006 1 428 38 38 VAL HG1 H 0.744 0.005 2 429 38 38 VAL HG2 H 0.611 0.004 2 430 38 38 VAL C C 174.528 0.025 1 431 38 38 VAL CA C 59.573 0.006 1 432 38 38 VAL CB C 36.212 0.013 1 433 38 38 VAL CG1 C 23.253 0.005 2 434 38 38 VAL CG2 C 22.201 0.05 2 435 38 38 VAL N N 125.806 0.035 1 436 39 39 LEU H H 8.400 0.002 1 437 39 39 LEU HA H 5.361 0.005 1 438 39 39 LEU HB2 H 1.903 0.003 2 439 39 39 LEU HB3 H 1.534 0.002 2 440 39 39 LEU HG H 1.653 0.006 1 441 39 39 LEU HD1 H 0.950 0.005 2 442 39 39 LEU HD2 H 0.821 0.005 2 443 39 39 LEU C C 175.075 0.024 1 444 39 39 LEU CA C 53.747 0.005 1 445 39 39 LEU CB C 45.037 0.002 1 446 39 39 LEU CG C 28.059 0.05 1 447 39 39 LEU CD1 C 27.714 0.009 2 448 39 39 LEU CD2 C 26.295 0.05 2 449 39 39 LEU N N 128.980 0.030 1 450 40 40 ILE H H 9.450 0.003 1 451 40 40 ILE HA H 4.832 0.005 1 452 40 40 ILE HB H 1.907 0.004 1 453 40 40 ILE HG12 H 1.589 0.007 2 454 40 40 ILE HG13 H 0.652 0.003 2 455 40 40 ILE HG2 H 0.552 0.006 1 456 40 40 ILE HD1 H 0.688 0.003 1 457 40 40 ILE C C 174.342 0.017 1 458 40 40 ILE CA C 60.807 0.008 1 459 40 40 ILE CB C 39.809 0.010 1 460 40 40 ILE CG1 C 27.432 0.001 1 461 40 40 ILE CG2 C 18.769 0.007 1 462 40 40 ILE CD1 C 15.650 0.002 1 463 40 40 ILE N N 128.862 0.023 1 464 41 41 ASP H H 8.677 0.002 1 465 41 41 ASP HA H 5.763 0.006 1 466 41 41 ASP HB2 H 2.307 0.007 2 467 41 41 ASP HB3 H 2.140 0.005 2 468 41 41 ASP C C 174.050 0.031 1 469 41 41 ASP CA C 52.489 0.011 1 470 41 41 ASP CB C 45.547 0.005 1 471 41 41 ASP N N 128.974 0.036 1 472 42 42 PHE H H 9.411 0.003 1 473 42 42 PHE HA H 5.101 0.005 1 474 42 42 PHE HB2 H 3.188 0.007 2 475 42 42 PHE HB3 H 2.655 0.003 2 476 42 42 PHE HD1 H 7.201 0.008 3 477 42 42 PHE HD2 H 7.201 0.008 3 478 42 42 PHE HE1 H 6.661 0.006 3 479 42 42 PHE HE2 H 6.661 0.006 3 480 42 42 PHE HZ H 6.371 0.006 1 481 42 42 PHE C C 174.742 0.016 1 482 42 42 PHE CA C 57.540 0.012 1 483 42 42 PHE CB C 40.988 0.017 1 484 42 42 PHE CD1 C 131.673 0.012 3 485 42 42 PHE CD2 C 131.673 0.012 3 486 42 42 PHE CE1 C 130.961 0.035 3 487 42 42 PHE CE2 C 130.961 0.035 3 488 42 42 PHE CZ C 129.217 0.017 1 489 42 42 PHE N N 125.442 0.029 1 490 43 43 THR H H 8.955 0.002 1 491 43 43 THR HA H 4.583 0.005 1 492 43 43 THR HB H 4.117 0.003 1 493 43 43 THR HG2 H 0.804 0.004 1 494 43 43 THR C C 170.994 0.008 1 495 43 43 THR CA C 59.236 0.002 1 496 43 43 THR CB C 70.846 0.006 1 497 43 43 THR CG2 C 19.319 0.002 1 498 43 43 THR N N 115.723 0.021 1 499 44 44 VAL H H 7.507 0.002 1 500 44 44 VAL HA H 4.138 0.003 1 501 44 44 VAL HB H 1.914 0.003 1 502 44 44 VAL HG1 H 0.838 0.005 2 503 44 44 VAL HG2 H 0.825 0.005 2 504 44 44 VAL C C 175.809 0.012 1 505 44 44 VAL CA C 61.240 0.012 1 506 44 44 VAL CB C 35.234 0.002 1 507 44 44 VAL CG1 C 22.245 0.012 2 508 44 44 VAL CG2 C 21.838 0.010 2 509 44 44 VAL N N 119.945 0.023 1 510 45 45 TYR H H 11.758 0.002 1 511 45 45 TYR HA H 5.469 0.007 1 512 45 45 TYR HB2 H 3.391 0.004 2 513 45 45 TYR HB3 H 3.309 0.003 2 514 45 45 TYR HD1 H 7.377 0.008 3 515 45 45 TYR HD2 H 7.377 0.008 3 516 45 45 TYR HE1 H 6.941 0.008 3 517 45 45 TYR HE2 H 6.941 0.008 3 518 45 45 TYR C C 179.160 0.017 1 519 45 45 TYR CA C 56.874 0.006 1 520 45 45 TYR CB C 37.744 0.006 1 521 45 45 TYR CD1 C 132.184 0.014 3 522 45 45 TYR CD2 C 132.184 0.014 3 523 45 45 TYR CE1 C 117.570 0.021 3 524 45 45 TYR CE2 C 117.570 0.021 3 525 45 45 TYR N N 129.009 0.040 1 526 46 46 ASN H H 8.974 0.002 1 527 46 46 ASN HA H 4.749 0.003 1 528 46 46 ASN HB2 H 2.764 0.007 2 529 46 46 ASN HB3 H 2.242 0.004 2 530 46 46 ASN HD21 H 7.097 0.001 1 531 46 46 ASN HD22 H 6.602 0.001 1 532 46 46 ASN C C 174.461 0.021 1 533 46 46 ASN CA C 51.987 0.003 1 534 46 46 ASN CB C 36.635 0.008 1 535 46 46 ASN N N 119.330 0.028 1 536 46 46 ASN ND2 N 110.173 0.046 1 537 47 47 ASN H H 8.075 0.002 1 538 47 47 ASN HA H 4.618 0.005 1 539 47 47 ASN HB2 H 2.897 0.003 2 540 47 47 ASN HB3 H 2.718 0.005 2 541 47 47 ASN HD21 H 7.748 0.001 1 542 47 47 ASN HD22 H 6.903 0.01 1 543 47 47 ASN C C 175.954 0.05 1 544 47 47 ASN CA C 53.394 0.006 1 545 47 47 ASN CB C 41.420 0.025 1 546 47 47 ASN N N 119.307 0.046 1 547 47 47 ASN ND2 N 113.349 0.023 1 548 48 48 ALA HA H 4.315 0.002 1 549 48 48 ALA HB H 1.559 0.004 1 550 48 48 ALA C C 178.729 0.030 1 551 48 48 ALA CA C 55.052 0.05 1 552 48 48 ALA CB C 18.953 0.003 1 553 49 49 MET H H 8.572 0.003 1 554 49 49 MET HA H 4.701 0.003 1 555 49 49 MET HB2 H 2.270 0.002 2 556 49 49 MET HB3 H 2.160 0.007 2 557 49 49 MET HG2 H 2.688 0.006 2 558 49 49 MET HG3 H 2.650 0.006 2 559 49 49 MET HE H 1.471 0.01 1 560 49 49 MET C C 177.501 0.018 1 561 49 49 MET CA C 56.023 0.013 1 562 49 49 MET CB C 32.225 0.026 1 563 49 49 MET CG C 32.539 0.011 1 564 49 49 MET CE C 16.228 0.05 1 565 49 49 MET N N 114.764 0.043 1 566 50 50 SER H H 7.854 0.003 1 567 50 50 SER HA H 4.300 0.004 1 568 50 50 SER HB2 H 4.479 0.004 2 569 50 50 SER HB3 H 4.361 0.003 2 570 50 50 SER C C 177.054 0.05 1 571 50 50 SER CA C 61.759 0.012 1 572 50 50 SER CB C 63.246 0.004 1 573 50 50 SER N N 115.359 0.030 1 574 51 51 ALA H H 8.874 0.003 1 575 51 51 ALA HA H 4.267 0.003 1 576 51 51 ALA HB H 1.601 0.002 1 577 51 51 ALA C C 181.150 0.002 1 578 51 51 ALA CA C 56.055 0.002 1 579 51 51 ALA CB C 18.213 0.002 1 580 51 51 ALA N N 123.092 0.032 1 581 52 52 ALA H H 8.684 0.004 1 582 52 52 ALA HA H 4.293 0.010 1 583 52 52 ALA HB H 1.563 0.005 1 584 52 52 ALA C C 180.887 0.008 1 585 52 52 ALA CA C 55.038 0.006 1 586 52 52 ALA CB C 18.947 0.003 1 587 52 52 ALA N N 121.006 0.033 1 588 53 53 HIS H H 8.152 0.003 1 589 53 53 HIS HA H 4.609 0.003 1 590 53 53 HIS HB2 H 3.681 0.005 2 591 53 53 HIS HB3 H 3.277 0.006 2 592 53 53 HIS HD2 H 7.258 0.006 1 593 53 53 HIS HE1 H 7.859 0.003 1 594 53 53 HIS C C 176.652 0.009 1 595 53 53 HIS CA C 59.239 0.004 1 596 53 53 HIS CB C 28.762 0.029 1 597 53 53 HIS CD2 C 123.633 0.030 1 598 53 53 HIS CE1 C 136.145 0.013 1 599 53 53 HIS N N 120.494 0.040 1 600 54 54 ASN H H 9.016 0.003 1 601 54 54 ASN HA H 4.756 0.003 1 602 54 54 ASN HB2 H 3.176 0.004 2 603 54 54 ASN HB3 H 2.932 0.004 2 604 54 54 ASN HD21 H 5.634 0.001 1 605 54 54 ASN HD22 H 8.106 0.001 1 606 54 54 ASN C C 178.608 0.016 1 607 54 54 ASN CA C 55.400 0.003 1 608 54 54 ASN CB C 36.984 0.004 1 609 54 54 ASN N N 117.176 0.021 1 610 54 54 ASN ND2 N 108.590 0.034 1 611 55 55 LEU H H 8.187 0.002 1 612 55 55 LEU HA H 4.267 0.004 1 613 55 55 LEU HB2 H 1.954 0.004 2 614 55 55 LEU HB3 H 1.833 0.004 2 615 55 55 LEU HG H 1.856 0.002 1 616 55 55 LEU HD1 H 0.989 0.003 2 617 55 55 LEU HD2 H 1.010 0.007 2 618 55 55 LEU C C 179.125 0.005 1 619 55 55 LEU CA C 58.615 0.004 1 620 55 55 LEU CB C 41.789 0.002 1 621 55 55 LEU CG C 27.054 0.001 1 622 55 55 LEU CD1 C 24.079 0.001 2 623 55 55 LEU CD2 C 24.699 0.007 2 624 55 55 LEU N N 122.922 0.041 1 625 56 56 ALA H H 7.725 0.002 1 626 56 56 ALA HA H 4.262 0.004 1 627 56 56 ALA HB H 1.604 0.006 1 628 56 56 ALA C C 181.692 0.014 1 629 56 56 ALA CA C 55.037 0.008 1 630 56 56 ALA CB C 17.477 0.004 1 631 56 56 ALA N N 123.266 0.024 1 632 57 57 LEU H H 8.134 0.002 1 633 57 57 LEU HA H 3.860 0.006 1 634 57 57 LEU HB2 H 1.776 0.006 2 635 57 57 LEU HB3 H 0.686 0.005 2 636 57 57 LEU HG H 1.274 0.004 1 637 57 57 LEU HD1 H 0.404 0.007 2 638 57 57 LEU HD2 H 0.299 0.007 2 639 57 57 LEU C C 178.814 0.020 1 640 57 57 LEU CA C 57.958 0.010 1 641 57 57 LEU CB C 40.934 0.021 1 642 57 57 LEU CG C 26.680 0.002 1 643 57 57 LEU CD1 C 22.438 0.05 2 644 57 57 LEU CD2 C 24.752 0.05 2 645 57 57 LEU N N 118.912 0.035 1 646 58 58 ARG H H 8.756 0.002 1 647 58 58 ARG HA H 4.373 0.005 1 648 58 58 ARG HB2 H 2.240 0.008 2 649 58 58 ARG HB3 H 2.310 0.006 2 650 58 58 ARG HG2 H 1.990 0.006 2 651 58 58 ARG HG3 H 1.898 0.004 2 652 58 58 ARG HD2 H 3.315 0.008 2 653 58 58 ARG HD3 H 3.285 0.005 2 654 58 58 ARG C C 178.156 0.003 1 655 58 58 ARG CA C 59.974 0.006 1 656 58 58 ARG CB C 30.278 0.008 1 657 58 58 ARG CG C 28.678 0.007 1 658 58 58 ARG CD C 43.865 0.004 1 659 58 58 ARG N N 120.557 0.030 1 660 59 59 GLU H H 7.886 0.002 1 661 59 59 GLU HA H 4.209 0.004 1 662 59 59 GLU HB2 H 2.278 0.003 2 663 59 59 GLU HB3 H 2.183 0.002 2 664 59 59 GLU HG2 H 2.488 0.002 2 665 59 59 GLU HG3 H 2.350 0.001 2 666 59 59 GLU C C 179.762 0.007 1 667 59 59 GLU CA C 59.734 0.003 1 668 59 59 GLU CB C 29.415 0.004 1 669 59 59 GLU CG C 36.278 0.001 1 670 59 59 GLU N N 119.103 0.040 1 671 60 60 LEU H H 7.313 0.002 1 672 60 60 LEU HA H 4.051 0.006 1 673 60 60 LEU HB2 H 1.532 0.005 2 674 60 60 LEU HB3 H 1.882 0.002 2 675 60 60 LEU HG H 1.994 0.004 1 676 60 60 LEU HD1 H 0.939 0.006 2 677 60 60 LEU HD2 H 0.872 0.005 2 678 60 60 LEU C C 178.287 0.003 1 679 60 60 LEU CA C 57.583 0.004 1 680 60 60 LEU CB C 42.787 0.013 1 681 60 60 LEU CG C 26.397 0.05 1 682 60 60 LEU CD1 C 23.041 0.001 2 683 60 60 LEU CD2 C 26.075 0.018 2 684 60 60 LEU N N 118.254 0.039 1 685 61 61 TYR H H 9.285 0.002 1 686 61 61 TYR HA H 4.237 0.004 1 687 61 61 TYR HB2 H 3.505 0.005 2 688 61 61 TYR HB3 H 3.445 0.004 2 689 61 61 TYR HD1 H 7.230 0.008 3 690 61 61 TYR HD2 H 7.230 0.008 3 691 61 61 TYR HE1 H 7.200 0.005 3 692 61 61 TYR HE2 H 7.200 0.005 3 693 61 61 TYR C C 178.279 0.012 1 694 61 61 TYR CA C 63.773 0.002 1 695 61 61 TYR CB C 39.940 0.009 1 696 61 61 TYR CD1 C 132.846 0.034 3 697 61 61 TYR CD2 C 132.846 0.034 3 698 61 61 TYR CE1 C 119.299 0.029 3 699 61 61 TYR CE2 C 119.299 0.029 3 700 61 61 TYR N N 122.128 0.030 1 701 62 62 ASN H H 9.053 0.003 1 702 62 62 ASN HA H 4.537 0.003 1 703 62 62 ASN HB2 H 3.017 0.005 2 704 62 62 ASN HB3 H 2.916 0.006 2 705 62 62 ASN HD21 H 7.720 0.001 1 706 62 62 ASN HD22 H 6.899 0.001 1 707 62 62 ASN C C 177.759 0.008 1 708 62 62 ASN CA C 55.422 0.005 1 709 62 62 ASN CB C 37.833 0.012 1 710 62 62 ASN N N 116.128 0.022 1 711 62 62 ASN ND2 N 110.879 0.040 1 712 63 63 LYS H H 7.365 0.002 1 713 63 63 LYS HA H 3.929 0.004 1 714 63 63 LYS HB2 H 1.303 0.005 2 715 63 63 LYS HB3 H 0.929 0.006 2 716 63 63 LYS HG2 H 1.156 0.003 2 717 63 63 LYS HG3 H 0.583 0.001 2 718 63 63 LYS HD2 H 1.390 0.007 1 719 63 63 LYS HD3 H 1.390 0.007 1 720 63 63 LYS HE2 H 2.723 0.001 1 721 63 63 LYS HE3 H 2.723 0.001 1 722 63 63 LYS C C 178.842 0.023 1 723 63 63 LYS CA C 59.333 0.002 1 724 63 63 LYS CB C 33.252 0.003 1 725 63 63 LYS CG C 25.136 0.007 1 726 63 63 LYS CD C 30.052 0.004 1 727 63 63 LYS CE C 41.673 0.002 1 728 63 63 LYS N N 118.110 0.020 1 729 64 64 TYR H H 7.845 0.002 1 730 64 64 TYR HA H 4.852 0.006 1 731 64 64 TYR HB2 H 2.836 0.006 2 732 64 64 TYR HB3 H 2.236 0.007 2 733 64 64 TYR HD1 H 6.734 0.008 3 734 64 64 TYR HD2 H 6.734 0.008 3 735 64 64 TYR HE1 H 6.652 0.006 3 736 64 64 TYR HE2 H 6.652 0.006 3 737 64 64 TYR C C 177.472 0.051 1 738 64 64 TYR CA C 58.903 0.013 1 739 64 64 TYR CB C 40.694 0.009 1 740 64 64 TYR CD1 C 133.259 0.012 3 741 64 64 TYR CD2 C 133.259 0.012 3 742 64 64 TYR CE1 C 116.935 0.018 3 743 64 64 TYR CE2 C 116.935 0.018 3 744 64 64 TYR N N 113.631 0.026 1 745 65 65 ALA H H 9.038 0.002 1 746 65 65 ALA HA H 4.749 0.006 1 747 65 65 ALA HB H 0.886 0.004 1 748 65 65 ALA C C 181.727 0.006 1 749 65 65 ALA CA C 56.891 0.020 1 750 65 65 ALA CB C 16.958 0.004 1 751 65 65 ALA N N 124.975 0.033 1 752 66 66 SER H H 8.725 0.001 1 753 66 66 SER HA H 4.335 0.003 1 754 66 66 SER HB2 H 4.104 0.01 2 755 66 66 SER HB3 H 3.973 0.002 2 756 66 66 SER C C 175.637 0.05 1 757 66 66 SER CA C 60.655 0.002 1 758 66 66 SER CB C 62.602 0.005 1 759 66 66 SER N N 111.436 0.038 1 760 67 67 GLN H H 8.120 0.002 1 761 67 67 GLN HA H 4.538 0.003 1 762 67 67 GLN HB2 H 2.608 0.005 2 763 67 67 GLN HB3 H 2.224 0.003 2 764 67 67 GLN HG2 H 2.480 0.006 2 765 67 67 GLN HG3 H 2.456 0.005 2 766 67 67 GLN HE21 H 7.555 0.001 1 767 67 67 GLN HE22 H 6.873 0.001 1 768 67 67 GLN C C 174.862 0.018 1 769 67 67 GLN CA C 56.037 0.003 1 770 67 67 GLN CB C 30.192 0.005 1 771 67 67 GLN CG C 34.777 0.003 1 772 67 67 GLN N N 120.428 0.028 1 773 67 67 GLN NE2 N 111.480 0.034 1 774 68 68 GLY H H 8.159 0.001 1 775 68 68 GLY HA2 H 4.506 0.002 2 776 68 68 GLY HA3 H 3.876 0.003 2 777 68 68 GLY C C 171.007 0.023 1 778 68 68 GLY CA C 46.559 0.003 1 779 68 68 GLY N N 108.159 0.030 1 780 69 69 PHE H H 7.316 0.002 1 781 69 69 PHE HA H 5.886 0.005 1 782 69 69 PHE HB2 H 2.800 0.005 2 783 69 69 PHE HB3 H 2.558 0.006 2 784 69 69 PHE HD1 H 6.925 0.007 3 785 69 69 PHE HD2 H 6.925 0.007 3 786 69 69 PHE HE1 H 7.028 0.006 3 787 69 69 PHE HE2 H 7.028 0.006 3 788 69 69 PHE HZ H 6.976 0.005 1 789 69 69 PHE C C 172.372 0.007 1 790 69 69 PHE CA C 54.827 0.004 1 791 69 69 PHE CB C 43.758 0.007 1 792 69 69 PHE CD1 C 132.154 0.028 3 793 69 69 PHE CD2 C 132.154 0.028 3 794 69 69 PHE CE1 C 130.309 0.029 3 795 69 69 PHE CE2 C 130.309 0.029 3 796 69 69 PHE CZ C 129.482 0.05 1 797 69 69 PHE N N 122.337 0.026 1 798 70 70 GLU H H 8.716 0.003 1 799 70 70 GLU HA H 5.067 0.004 1 800 70 70 GLU HB2 H 1.890 0.003 2 801 70 70 GLU HB3 H 1.658 0.002 2 802 70 70 GLU HG2 H 2.418 0.005 2 803 70 70 GLU HG3 H 2.340 0.004 2 804 70 70 GLU C C 172.298 0.009 1 805 70 70 GLU CA C 52.594 0.002 1 806 70 70 GLU CB C 35.622 0.007 1 807 70 70 GLU CG C 37.206 0.003 1 808 70 70 GLU N N 127.814 0.024 1 809 71 71 ILE H H 9.348 0.003 1 810 71 71 ILE HA H 4.656 0.006 1 811 71 71 ILE HB H 0.938 0.005 1 812 71 71 ILE HG12 H 1.289 0.005 2 813 71 71 ILE HG13 H 0.688 0.005 2 814 71 71 ILE HG2 H -0.086 0.005 1 815 71 71 ILE HD1 H 0.297 0.005 1 816 71 71 ILE C C 172.346 0.016 1 817 71 71 ILE CA C 59.813 0.002 1 818 71 71 ILE CB C 40.188 0.05 1 819 71 71 ILE CG1 C 29.049 0.004 1 820 71 71 ILE CG2 C 15.445 0.003 1 821 71 71 ILE CD1 C 15.240 0.003 1 822 71 71 ILE N N 124.970 0.038 1 823 72 72 TYR H H 8.797 0.002 1 824 72 72 TYR HA H 4.790 0.008 1 825 72 72 TYR HB2 H 2.907 0.006 2 826 72 72 TYR HB3 H 1.967 0.005 2 827 72 72 TYR HD1 H 6.643 0.005 3 828 72 72 TYR HD2 H 6.643 0.005 3 829 72 72 TYR HE1 H 6.086 0.004 3 830 72 72 TYR HE2 H 6.086 0.004 3 831 72 72 TYR C C 172.804 0.002 1 832 72 72 TYR CA C 56.949 0.009 1 833 72 72 TYR CB C 40.577 0.006 1 834 72 72 TYR CD1 C 132.263 0.023 3 835 72 72 TYR CD2 C 132.263 0.023 3 836 72 72 TYR CE1 C 117.392 0.026 3 837 72 72 TYR CE2 C 117.392 0.026 3 838 72 72 TYR N N 131.612 0.030 1 839 73 73 GLN H H 9.369 0.003 1 840 73 73 GLN HA H 5.077 0.005 1 841 73 73 GLN HB2 H 2.839 0.007 2 842 73 73 GLN HB3 H 2.727 0.003 2 843 73 73 GLN HG2 H 1.892 0.005 1 844 73 73 GLN HG3 H 1.892 0.005 1 845 73 73 GLN HE21 H 7.749 0.001 1 846 73 73 GLN HE22 H 9.706 0.002 1 847 73 73 GLN C C 172.885 0.019 1 848 73 73 GLN CA C 55.258 0.005 1 849 73 73 GLN CB C 32.167 0.005 1 850 73 73 GLN CG C 35.414 0.013 1 851 73 73 GLN N N 127.516 0.026 1 852 73 73 GLN NE2 N 122.349 0.047 1 853 74 74 ILE H H 9.349 0.002 1 854 74 74 ILE HA H 3.904 0.005 1 855 74 74 ILE HB H 1.336 0.007 1 856 74 74 ILE HG12 H 1.061 0.003 2 857 74 74 ILE HG13 H 0.370 0.003 2 858 74 74 ILE HG2 H 0.495 0.003 1 859 74 74 ILE HD1 H -0.139 0.003 1 860 74 74 ILE C C 174.519 0.025 1 861 74 74 ILE CA C 60.236 0.011 1 862 74 74 ILE CB C 39.819 0.002 1 863 74 74 ILE CG1 C 27.497 0.007 1 864 74 74 ILE CG2 C 18.600 0.006 1 865 74 74 ILE CD1 C 16.212 0.005 1 866 74 74 ILE N N 130.847 0.029 1 867 75 75 SER H H 8.596 0.002 1 868 75 75 SER HA H 4.771 0.004 1 869 75 75 SER HB2 H 3.739 0.004 2 870 75 75 SER HB3 H 3.259 0.003 2 871 75 75 SER C C 175.690 0.010 1 872 75 75 SER CA C 56.695 0.011 1 873 75 75 SER CB C 64.416 0.015 1 874 75 75 SER N N 119.783 0.028 1 875 76 76 LEU H H 8.252 0.002 1 876 76 76 LEU HA H 4.812 0.003 1 877 76 76 LEU HB2 H 1.670 0.003 2 878 76 76 LEU HB3 H 1.424 0.004 2 879 76 76 LEU HG H 1.862 0.005 1 880 76 76 LEU HD1 H 1.079 0.007 2 881 76 76 LEU HD2 H 1.007 0.004 2 882 76 76 LEU C C 176.615 0.008 1 883 76 76 LEU CA C 52.636 0.012 1 884 76 76 LEU CB C 40.123 0.05 1 885 76 76 LEU CG C 27.312 0.022 1 886 76 76 LEU CD1 C 23.449 0.05 2 887 76 76 LEU CD2 C 26.178 0.05 2 888 76 76 LEU N N 126.997 0.027 1 889 77 77 ASP H H 8.808 0.001 1 890 77 77 ASP HA H 4.352 0.002 1 891 77 77 ASP HB2 H 2.794 0.002 2 892 77 77 ASP HB3 H 2.521 0.003 2 893 77 77 ASP C C 177.285 0.05 1 894 77 77 ASP CA C 56.237 0.009 1 895 77 77 ASP CB C 41.874 0.009 1 896 77 77 ASP N N 121.063 0.034 1 897 78 78 GLY HA2 H 3.965 0.01 2 898 78 78 GLY HA3 H 4.081 0.01 2 899 78 78 GLY C C 173.157 0.025 1 900 78 78 GLY CA C 46.229 0.003 1 901 79 79 ASP H H 7.810 0.003 1 902 79 79 ASP HA H 4.985 0.003 1 903 79 79 ASP HB2 H 3.218 0.003 2 904 79 79 ASP HB3 H 2.637 0.002 2 905 79 79 ASP C C 175.804 0.021 1 906 79 79 ASP CA C 52.818 0.05 1 907 79 79 ASP CB C 42.518 0.006 1 908 79 79 ASP N N 119.859 0.034 1 909 80 80 GLU H H 9.074 0.002 1 910 80 80 GLU HA H 3.974 0.005 1 911 80 80 GLU HB2 H 2.229 0.005 2 912 80 80 GLU HB3 H 2.161 0.001 2 913 80 80 GLU HG2 H 2.418 0.003 1 914 80 80 GLU HG3 H 2.418 0.003 1 915 80 80 GLU C C 177.339 0.007 1 916 80 80 GLU CA C 60.141 0.004 1 917 80 80 GLU CB C 30.665 0.004 1 918 80 80 GLU CG C 36.820 0.003 1 919 80 80 GLU N N 127.460 0.039 1 920 81 81 HIS H H 8.458 0.002 1 921 81 81 HIS HA H 4.413 0.006 1 922 81 81 HIS HB2 H 3.366 0.003 1 923 81 81 HIS HB3 H 3.366 0.003 1 924 81 81 HIS HD2 H 7.143 0.002 1 925 81 81 HIS HE1 H 7.903 0.001 1 926 81 81 HIS C C 178.043 0.016 1 927 81 81 HIS CA C 59.962 0.002 1 928 81 81 HIS CB C 29.902 0.004 1 929 81 81 HIS CD2 C 119.499 0.05 1 930 81 81 HIS CE1 C 138.385 0.001 1 931 81 81 HIS N N 119.441 0.032 1 932 82 82 PHE H H 8.349 0.002 1 933 82 82 PHE HA H 4.070 0.005 1 934 82 82 PHE HB2 H 3.318 0.003 2 935 82 82 PHE HB3 H 3.243 0.005 2 936 82 82 PHE HD1 H 7.254 0.006 3 937 82 82 PHE HD2 H 7.254 0.006 3 938 82 82 PHE HE1 H 7.429 0.01 3 939 82 82 PHE HE2 H 7.429 0.01 3 940 82 82 PHE C C 178.803 0.008 1 941 82 82 PHE CA C 61.339 0.015 1 942 82 82 PHE CB C 39.521 0.005 1 943 82 82 PHE CD1 C 131.478 0.048 3 944 82 82 PHE CD2 C 131.478 0.048 3 945 82 82 PHE CE1 C 131.715 0.002 3 946 82 82 PHE CE2 C 131.715 0.002 3 947 82 82 PHE N N 122.824 0.035 1 948 83 83 TRP H H 8.467 0.002 1 949 83 83 TRP HA H 4.281 0.006 1 950 83 83 TRP HB2 H 3.753 0.007 2 951 83 83 TRP HB3 H 3.228 0.004 2 952 83 83 TRP HD1 H 7.444 0.004 1 953 83 83 TRP HE1 H 10.920 0.001 1 954 83 83 TRP HE3 H 7.729 0.004 1 955 83 83 TRP HZ2 H 7.090 0.006 1 956 83 83 TRP HZ3 H 7.165 0.004 1 957 83 83 TRP HH2 H 6.868 0.003 1 958 83 83 TRP C C 175.792 0.015 1 959 83 83 TRP CA C 62.411 0.018 1 960 83 83 TRP CB C 27.894 0.015 1 961 83 83 TRP CD1 C 128.662 0.015 1 962 83 83 TRP CE3 C 120.887 0.028 1 963 83 83 TRP CZ2 C 114.284 0.019 1 964 83 83 TRP CZ3 C 122.179 0.009 1 965 83 83 TRP CH2 C 124.095 0.011 1 966 83 83 TRP N N 121.190 0.028 1 967 83 83 TRP NE1 N 132.030 0.051 1 968 84 84 LYS H H 8.270 0.002 1 969 84 84 LYS HA H 2.998 0.005 1 970 84 84 LYS HB2 H 1.835 0.004 2 971 84 84 LYS HB3 H 1.684 0.004 2 972 84 84 LYS HG2 H 1.701 0.003 2 973 84 84 LYS HG3 H 1.146 0.002 2 974 84 84 LYS HD2 H 1.696 0.004 1 975 84 84 LYS HD3 H 1.696 0.004 1 976 84 84 LYS HE2 H 3.029 0.002 1 977 84 84 LYS HE3 H 3.029 0.002 1 978 84 84 LYS C C 178.634 0.019 1 979 84 84 LYS CA C 59.892 0.006 1 980 84 84 LYS CB C 32.317 0.004 1 981 84 84 LYS CG C 26.392 0.014 1 982 84 84 LYS CD C 29.633 0.009 1 983 84 84 LYS CE C 42.244 0.05 1 984 84 84 LYS N N 117.547 0.028 1 985 85 85 THR H H 7.706 0.002 1 986 85 85 THR HA H 3.807 0.003 1 987 85 85 THR HB H 3.954 0.001 1 988 85 85 THR HG2 H 1.025 0.003 1 989 85 85 THR C C 176.447 0.007 1 990 85 85 THR CA C 64.975 0.006 1 991 85 85 THR CB C 68.849 0.001 1 992 85 85 THR CG2 C 21.373 0.016 1 993 85 85 THR N N 110.576 0.040 1 994 86 86 SER H H 7.449 0.003 1 995 86 86 SER HA H 3.910 0.002 1 996 86 86 SER HB2 H 3.531 0.004 2 997 86 86 SER HB3 H 2.914 0.005 2 998 86 86 SER C C 174.826 0.05 1 999 86 86 SER CA C 61.357 0.007 1 1000 86 86 SER CB C 63.782 0.007 1 1001 86 86 SER N N 117.069 0.024 1 1002 87 87 ALA H H 8.008 0.002 1 1003 87 87 ALA HA H 4.011 0.004 1 1004 87 87 ALA HB H 0.996 0.006 1 1005 87 87 ALA C C 178.211 0.001 1 1006 87 87 ALA CA C 52.594 0.003 1 1007 87 87 ALA CB C 18.966 0.003 1 1008 87 87 ALA N N 121.990 0.023 1 1009 88 88 ASP H H 7.016 0.002 1 1010 88 88 ASP HA H 4.049 0.003 1 1011 88 88 ASP HB2 H 2.645 0.003 2 1012 88 88 ASP HB3 H 2.335 0.003 2 1013 88 88 ASP C C 175.989 0.014 1 1014 88 88 ASP CA C 56.824 0.002 1 1015 88 88 ASP CB C 41.736 0.004 1 1016 88 88 ASP N N 117.503 0.023 1 1017 89 89 ASN H H 7.522 0.002 1 1018 89 89 ASN HA H 4.624 0.003 1 1019 89 89 ASN HB2 H 2.711 0.002 2 1020 89 89 ASN HB3 H 2.579 0.003 2 1021 89 89 ASN HD21 H 7.346 0.001 1 1022 89 89 ASN HD22 H 6.688 0.001 1 1023 89 89 ASN C C 174.810 0.007 1 1024 89 89 ASN CA C 52.444 0.001 1 1025 89 89 ASN CB C 39.172 0.003 1 1026 89 89 ASN N N 112.578 0.025 1 1027 89 89 ASN ND2 N 112.399 0.030 1 1028 90 90 LEU H H 7.106 0.002 1 1029 90 90 LEU HA H 4.028 0.004 1 1030 90 90 LEU HB2 H -0.624 0.01 2 1031 90 90 LEU HB3 H 1.459 0.007 2 1032 90 90 LEU HG H 1.309 0.003 1 1033 90 90 LEU HD1 H 0.909 0.005 2 1034 90 90 LEU HD2 H 0.418 0.005 2 1035 90 90 LEU C C 177.009 0.05 1 1036 90 90 LEU CA C 51.562 0.004 1 1037 90 90 LEU CB C 39.755 0.020 1 1038 90 90 LEU CG C 25.431 0.05 1 1039 90 90 LEU CD1 C 25.514 0.004 2 1040 90 90 LEU CD2 C 21.614 0.05 2 1041 90 90 LEU N N 121.102 0.028 1 1042 91 91 PRO HA H 4.390 0.002 1 1043 91 91 PRO HB2 H 2.128 0.001 2 1044 91 91 PRO HB3 H 1.718 0.002 2 1045 91 91 PRO HG2 H 1.360 0.007 2 1046 91 91 PRO HG3 H 1.863 0.002 2 1047 91 91 PRO HD2 H 3.156 0.004 2 1048 91 91 PRO HD3 H 1.947 0.004 2 1049 91 91 PRO C C 175.450 0.05 1 1050 91 91 PRO CA C 64.024 0.008 1 1051 91 91 PRO CB C 32.136 0.005 1 1052 91 91 PRO CG C 26.982 0.008 1 1053 91 91 PRO CD C 49.114 0.003 1 1054 92 92 TRP H H 5.418 0.002 1 1055 92 92 TRP HA H 5.190 0.005 1 1056 92 92 TRP HB2 H 4.152 0.006 2 1057 92 92 TRP HB3 H 2.656 0.005 2 1058 92 92 TRP HD1 H 7.093 0.006 1 1059 92 92 TRP HE1 H 9.622 0.003 1 1060 92 92 TRP HE3 H 6.509 0.005 1 1061 92 92 TRP HZ2 H 7.314 0.004 1 1062 92 92 TRP HZ3 H 6.510 0.006 1 1063 92 92 TRP HH2 H 7.355 0.008 1 1064 92 92 TRP C C 173.969 0.009 1 1065 92 92 TRP CA C 55.550 0.013 1 1066 92 92 TRP CB C 28.198 0.003 1 1067 92 92 TRP CD1 C 127.770 0.012 1 1068 92 92 TRP CE3 C 119.503 0.005 1 1069 92 92 TRP CZ2 C 114.949 0.012 1 1070 92 92 TRP CZ3 C 120.159 0.004 1 1071 92 92 TRP CH2 C 124.737 0.021 1 1072 92 92 TRP N N 117.561 0.032 1 1073 92 92 TRP NE1 N 133.220 0.043 1 1074 93 93 VAL H H 8.414 0.001 1 1075 93 93 VAL HA H 3.924 0.003 1 1076 93 93 VAL HB H 2.577 0.003 1 1077 93 93 VAL HG1 H 1.109 0.004 2 1078 93 93 VAL HG2 H 0.752 0.003 2 1079 93 93 VAL C C 174.289 0.024 1 1080 93 93 VAL CA C 64.648 0.048 1 1081 93 93 VAL CB C 31.635 0.004 1 1082 93 93 VAL CG1 C 21.413 0.008 2 1083 93 93 VAL CG2 C 21.595 0.008 2 1084 93 93 VAL N N 120.522 0.042 1 1085 94 94 CYS H H 8.108 0.002 1 1086 94 94 CYS HA H 5.438 0.004 1 1087 94 94 CYS HB2 H 3.264 0.005 2 1088 94 94 CYS HB3 H 2.910 0.004 2 1089 94 94 CYS C C 174.242 0.038 1 1090 94 94 CYS CA C 59.230 0.004 1 1091 94 94 CYS CB C 29.361 0.004 1 1092 94 94 CYS N N 127.065 0.035 1 1093 95 95 VAL H H 8.576 0.003 1 1094 95 95 VAL HA H 5.250 0.006 1 1095 95 95 VAL HB H 1.773 0.005 1 1096 95 95 VAL HG1 H 0.389 0.006 2 1097 95 95 VAL HG2 H 0.224 0.006 2 1098 95 95 VAL C C 173.882 0.044 1 1099 95 95 VAL CA C 58.542 0.007 1 1100 95 95 VAL CB C 35.731 0.008 1 1101 95 95 VAL CG1 C 20.525 0.05 2 1102 95 95 VAL CG2 C 19.813 0.05 2 1103 95 95 VAL N N 114.717 0.033 1 1104 96 96 ARG H H 6.824 0.002 1 1105 96 96 ARG HA H 4.852 0.006 1 1106 96 96 ARG HB2 H 0.220 0.003 2 1107 96 96 ARG HB3 H -0.723 0.003 2 1108 96 96 ARG HG2 H 0.549 0.003 2 1109 96 96 ARG HG3 H 1.080 0.005 2 1110 96 96 ARG HD2 H 2.315 0.003 2 1111 96 96 ARG HD3 H 2.501 0.002 2 1112 96 96 ARG HE H 7.093 0.001 1 1113 96 96 ARG C C 174.171 0.009 1 1114 96 96 ARG CA C 53.699 0.008 1 1115 96 96 ARG CB C 31.267 0.006 1 1116 96 96 ARG CG C 27.941 0.013 1 1117 96 96 ARG CD C 42.540 0.006 1 1118 96 96 ARG N N 118.481 0.025 1 1119 96 96 ARG NE N 83.958 0.05 1 1120 97 97 ASP H H 7.966 0.003 1 1121 97 97 ASP HA H 4.933 0.004 1 1122 97 97 ASP HB2 H 3.090 0.004 2 1123 97 97 ASP HB3 H 2.356 0.006 2 1124 97 97 ASP C C 176.675 0.002 1 1125 97 97 ASP CA C 52.471 0.031 1 1126 97 97 ASP CB C 42.179 0.010 1 1127 97 97 ASP N N 124.078 0.033 1 1128 98 98 ALA H H 8.820 0.004 1 1129 98 98 ALA HA H 3.919 0.004 1 1130 98 98 ALA HB H 1.475 0.004 1 1131 98 98 ALA C C 178.104 0.012 1 1132 98 98 ALA CA C 53.930 0.001 1 1133 98 98 ALA CB C 18.684 0.001 1 1134 98 98 ALA N N 128.940 0.029 1 1135 99 99 ASN H H 9.036 0.002 1 1136 99 99 ASN HA H 4.707 0.002 1 1137 99 99 ASN HB2 H 2.725 0.007 2 1138 99 99 ASN HB3 H 2.554 0.004 2 1139 99 99 ASN HD21 H 8.257 0.001 1 1140 99 99 ASN HD22 H 7.057 0.001 1 1141 99 99 ASN C C 177.057 0.011 1 1142 99 99 ASN CA C 53.947 0.004 1 1143 99 99 ASN CB C 38.434 0.007 1 1144 99 99 ASN N N 114.892 0.020 1 1145 99 99 ASN ND2 N 115.981 0.037 1 1146 100 100 GLY H H 8.108 0.002 1 1147 100 100 GLY HA2 H 3.825 0.003 2 1148 100 100 GLY HA3 H 3.576 0.002 2 1149 100 100 GLY C C 174.384 0.014 1 1150 100 100 GLY CA C 47.406 0.004 1 1151 100 100 GLY N N 109.981 0.026 1 1152 101 101 ALA H H 8.885 0.003 1 1153 101 101 ALA HA H 3.943 0.005 1 1154 101 101 ALA HB H 1.177 0.006 1 1155 101 101 ALA C C 177.022 0.014 1 1156 101 101 ALA CA C 53.715 0.003 1 1157 101 101 ALA CB C 18.043 0.001 1 1158 101 101 ALA N N 127.546 0.020 1 1159 102 102 TYR H H 7.750 0.003 1 1160 102 102 TYR HA H 4.548 0.003 1 1161 102 102 TYR HB2 H 3.404 0.003 2 1162 102 102 TYR HB3 H 2.844 0.004 2 1163 102 102 TYR HD1 H 7.224 0.004 3 1164 102 102 TYR HD2 H 7.224 0.004 3 1165 102 102 TYR HE1 H 6.867 0.002 3 1166 102 102 TYR HE2 H 6.867 0.002 3 1167 102 102 TYR C C 175.285 0.008 1 1168 102 102 TYR CA C 56.891 0.014 1 1169 102 102 TYR CB C 37.289 0.027 1 1170 102 102 TYR CD1 C 133.150 0.015 3 1171 102 102 TYR CD2 C 133.150 0.015 3 1172 102 102 TYR CE1 C 118.126 0.010 3 1173 102 102 TYR CE2 C 118.126 0.010 3 1174 102 102 TYR N N 114.478 0.029 1 1175 103 103 SER H H 7.506 0.002 1 1176 103 103 SER HA H 4.106 0.01 1 1177 103 103 SER HB2 H 4.215 0.005 2 1178 103 103 SER HB3 H 3.716 0.002 2 1179 103 103 SER C C 177.930 0.05 1 1180 103 103 SER CA C 58.517 0.005 1 1181 103 103 SER CB C 64.394 0.022 1 1182 103 103 SER N N 114.164 0.027 1 1183 104 104 SER HA H 4.274 0.003 1 1184 104 104 SER HB2 H 3.795 0.005 2 1185 104 104 SER HB3 H 3.642 0.002 2 1186 104 104 SER C C 176.051 0.05 1 1187 104 104 SER CA C 61.096 0.011 1 1188 104 104 SER CB C 62.511 0.003 1 1189 105 105 TYR H H 8.058 0.002 1 1190 105 105 TYR HA H 4.409 0.003 1 1191 105 105 TYR HB2 H 3.299 0.004 2 1192 105 105 TYR HB3 H 2.935 0.005 2 1193 105 105 TYR HD1 H 7.267 0.004 3 1194 105 105 TYR HD2 H 7.267 0.004 3 1195 105 105 TYR HE1 H 7.090 0.001 3 1196 105 105 TYR HE2 H 7.090 0.001 3 1197 105 105 TYR C C 177.088 0.010 1 1198 105 105 TYR CA C 61.807 0.007 1 1199 105 105 TYR CB C 37.803 0.011 1 1200 105 105 TYR CD1 C 132.555 0.024 3 1201 105 105 TYR CD2 C 132.555 0.024 3 1202 105 105 TYR CE1 C 120.038 0.007 3 1203 105 105 TYR CE2 C 120.038 0.007 3 1204 105 105 TYR N N 119.044 0.051 1 1205 106 106 ILE H H 7.143 0.002 1 1206 106 106 ILE HA H 3.494 0.006 1 1207 106 106 ILE HB H 2.124 0.003 1 1208 106 106 ILE HG12 H 1.168 0.004 2 1209 106 106 ILE HG13 H 1.569 0.004 2 1210 106 106 ILE HG2 H 0.945 0.005 1 1211 106 106 ILE HD1 H 0.820 0.006 1 1212 106 106 ILE C C 177.604 0.009 1 1213 106 106 ILE CA C 63.719 0.009 1 1214 106 106 ILE CB C 36.955 0.003 1 1215 106 106 ILE CG1 C 28.606 0.009 1 1216 106 106 ILE CG2 C 16.964 0.007 1 1217 106 106 ILE CD1 C 12.408 0.006 1 1218 106 106 ILE N N 118.274 0.028 1 1219 107 107 SER H H 7.121 0.003 1 1220 107 107 SER HA H 4.454 0.003 1 1221 107 107 SER HB2 H 3.967 0.002 1 1222 107 107 SER HB3 H 3.967 0.002 1 1223 107 107 SER C C 178.159 0.05 1 1224 107 107 SER CA C 60.636 0.005 1 1225 107 107 SER CB C 62.609 0.004 1 1226 107 107 SER N N 112.781 0.028 1 1227 108 108 LEU H H 8.053 0.003 1 1228 108 108 LEU HA H 4.082 0.002 1 1229 108 108 LEU HB2 H 1.873 0.006 2 1230 108 108 LEU HB3 H 1.521 0.005 2 1231 108 108 LEU HG H 1.715 0.002 1 1232 108 108 LEU HD1 H 0.831 0.005 2 1233 108 108 LEU HD2 H 0.917 0.003 2 1234 108 108 LEU C C 178.144 0.05 1 1235 108 108 LEU CA C 57.864 0.016 1 1236 108 108 LEU CB C 42.801 0.007 1 1237 108 108 LEU CG C 27.101 0.001 1 1238 108 108 LEU CD1 C 25.172 0.005 2 1239 108 108 LEU CD2 C 23.062 0.05 2 1240 108 108 LEU N N 121.868 0.039 1 1241 109 109 TYR H H 7.845 0.002 1 1242 109 109 TYR HA H 4.071 0.004 1 1243 109 109 TYR HB2 H 2.744 0.006 2 1244 109 109 TYR HB3 H 2.629 0.006 2 1245 109 109 TYR HD1 H 6.490 0.005 3 1246 109 109 TYR HD2 H 6.490 0.005 3 1247 109 109 TYR HE1 H 6.409 0.006 3 1248 109 109 TYR HE2 H 6.409 0.006 3 1249 109 109 TYR C C 174.483 0.017 1 1250 109 109 TYR CA C 59.261 0.012 1 1251 109 109 TYR CB C 37.719 0.006 1 1252 109 109 TYR CD1 C 131.459 0.027 3 1253 109 109 TYR CD2 C 131.459 0.027 3 1254 109 109 TYR CE1 C 117.644 0.014 3 1255 109 109 TYR CE2 C 117.644 0.014 3 1256 109 109 TYR N N 114.726 0.023 1 1257 110 110 ASN H H 7.670 0.002 1 1258 110 110 ASN HA H 4.376 0.006 1 1259 110 110 ASN HB2 H 3.139 0.003 2 1260 110 110 ASN HB3 H 2.623 0.003 2 1261 110 110 ASN HD21 H 6.723 0.01 1 1262 110 110 ASN HD22 H 7.431 0.001 1 1263 110 110 ASN C C 173.956 0.002 1 1264 110 110 ASN CA C 54.072 0.001 1 1265 110 110 ASN CB C 37.270 0.001 1 1266 110 110 ASN N N 119.036 0.026 1 1267 110 110 ASN ND2 N 111.206 0.030 1 1268 111 111 VAL H H 8.404 0.002 1 1269 111 111 VAL HA H 3.958 0.004 1 1270 111 111 VAL HB H 1.814 0.004 1 1271 111 111 VAL HG1 H 0.687 0.004 2 1272 111 111 VAL HG2 H 0.286 0.002 2 1273 111 111 VAL C C 176.526 0.028 1 1274 111 111 VAL CA C 63.273 0.006 1 1275 111 111 VAL CB C 32.141 0.005 1 1276 111 111 VAL CG1 C 21.177 0.006 2 1277 111 111 VAL CG2 C 21.329 0.006 2 1278 111 111 VAL N N 121.300 0.038 1 1279 112 112 THR H H 8.937 0.004 1 1280 112 112 THR HA H 4.351 0.003 1 1281 112 112 THR HB H 4.283 0.003 1 1282 112 112 THR HG2 H 1.087 0.002 1 1283 112 112 THR C C 173.801 0.026 1 1284 112 112 THR CA C 61.489 0.002 1 1285 112 112 THR CB C 69.880 0.002 1 1286 112 112 THR CG2 C 21.484 0.003 1 1287 112 112 THR N N 119.234 0.033 1 1288 113 113 ASN H H 7.879 0.002 1 1289 113 113 ASN HA H 4.795 0.005 1 1290 113 113 ASN HB2 H 2.671 0.005 2 1291 113 113 ASN HB3 H 2.591 0.001 2 1292 113 113 ASN HD21 H 7.552 0.01 1 1293 113 113 ASN HD22 H 6.848 0.01 1 1294 113 113 ASN C C 172.574 0.001 1 1295 113 113 ASN CA C 52.647 0.009 1 1296 113 113 ASN CB C 41.438 0.004 1 1297 113 113 ASN N N 119.815 0.023 1 1298 113 113 ASN ND2 N 114.328 0.024 1 1299 114 114 LEU H H 8.338 0.002 1 1300 114 114 LEU HA H 4.611 0.004 1 1301 114 114 LEU HB2 H 1.680 0.004 2 1302 114 114 LEU HB3 H 1.089 0.003 2 1303 114 114 LEU HG H 1.500 0.003 1 1304 114 114 LEU HD1 H 0.801 0.002 2 1305 114 114 LEU HD2 H 0.700 0.006 2 1306 114 114 LEU C C 174.946 0.05 1 1307 114 114 LEU CA C 51.593 0.003 1 1308 114 114 LEU CB C 44.194 0.004 1 1309 114 114 LEU CG C 26.694 0.05 1 1310 114 114 LEU CD1 C 26.277 0.05 2 1311 114 114 LEU CD2 C 24.212 0.05 2 1312 114 114 LEU N N 120.180 0.035 1 1313 115 115 PRO HA H 5.171 0.005 1 1314 115 115 PRO HB2 H 2.262 0.005 2 1315 115 115 PRO HB3 H 1.681 0.004 2 1316 115 115 PRO HG2 H 1.248 0.004 2 1317 115 115 PRO HG3 H 1.009 0.005 2 1318 115 115 PRO HD2 H 3.501 0.004 2 1319 115 115 PRO HD3 H 3.399 0.002 2 1320 115 115 PRO C C 176.687 0.05 1 1321 115 115 PRO CA C 63.044 0.002 1 1322 115 115 PRO CB C 34.919 0.008 1 1323 115 115 PRO CG C 23.862 0.005 1 1324 115 115 PRO CD C 50.030 0.006 1 1325 116 116 SER H H 8.746 0.002 1 1326 116 116 SER HA H 4.995 0.002 1 1327 116 116 SER HB2 H 3.956 0.004 1 1328 116 116 SER HB3 H 3.956 0.004 1 1329 116 116 SER C C 172.468 0.018 1 1330 116 116 SER CA C 58.800 0.002 1 1331 116 116 SER CB C 67.819 0.007 1 1332 116 116 SER N N 115.986 0.038 1 1333 117 117 VAL H H 8.438 0.002 1 1334 117 117 VAL HA H 5.902 0.005 1 1335 117 117 VAL HB H 2.047 0.004 1 1336 117 117 VAL HG1 H 1.080 0.004 2 1337 117 117 VAL HG2 H 1.016 0.003 2 1338 117 117 VAL C C 175.544 0.004 1 1339 117 117 VAL CA C 59.707 0.009 1 1340 117 117 VAL CB C 35.166 0.015 1 1341 117 117 VAL CG1 C 21.485 0.005 2 1342 117 117 VAL CG2 C 20.355 0.003 2 1343 117 117 VAL N N 119.802 0.041 1 1344 118 118 PHE H H 9.310 0.002 1 1345 118 118 PHE HA H 4.998 0.005 1 1346 118 118 PHE HB2 H 3.179 0.005 2 1347 118 118 PHE HB3 H 2.999 0.004 2 1348 118 118 PHE HD1 H 7.379 0.009 3 1349 118 118 PHE HD2 H 7.379 0.009 3 1350 118 118 PHE HE1 H 7.305 0.005 3 1351 118 118 PHE HE2 H 7.305 0.005 3 1352 118 118 PHE HZ H 7.284 0.01 1 1353 118 118 PHE C C 174.126 0.009 1 1354 118 118 PHE CA C 56.938 0.011 1 1355 118 118 PHE CB C 43.368 0.002 1 1356 118 118 PHE CD1 C 131.666 0.017 3 1357 118 118 PHE CD2 C 131.666 0.017 3 1358 118 118 PHE CE1 C 131.774 0.008 3 1359 118 118 PHE CE2 C 131.774 0.008 3 1360 118 118 PHE CZ C 129.998 0.021 1 1361 118 118 PHE N N 121.358 0.038 1 1362 119 119 LEU H H 9.035 0.002 1 1363 119 119 LEU HA H 5.505 0.004 1 1364 119 119 LEU HB2 H 1.524 0.004 2 1365 119 119 LEU HB3 H 1.467 0.004 2 1366 119 119 LEU HG H 1.467 0.003 1 1367 119 119 LEU HD1 H 0.872 0.003 2 1368 119 119 LEU HD2 H 0.823 0.003 2 1369 119 119 LEU C C 174.940 0.037 1 1370 119 119 LEU CA C 53.728 0.003 1 1371 119 119 LEU CB C 45.313 0.004 1 1372 119 119 LEU CG C 27.314 0.007 1 1373 119 119 LEU CD1 C 24.789 0.001 2 1374 119 119 LEU CD2 C 25.788 0.003 2 1375 119 119 LEU N N 121.021 0.032 1 1376 120 120 VAL H H 9.637 0.002 1 1377 120 120 VAL HA H 4.760 0.004 1 1378 120 120 VAL HB H 2.169 0.005 1 1379 120 120 VAL HG1 H 1.044 0.006 2 1380 120 120 VAL HG2 H 0.907 0.003 2 1381 120 120 VAL C C 175.120 0.027 1 1382 120 120 VAL CA C 60.644 0.018 1 1383 120 120 VAL CB C 34.686 0.008 1 1384 120 120 VAL CG1 C 21.065 0.007 2 1385 120 120 VAL CG2 C 22.763 0.016 2 1386 120 120 VAL N N 127.062 0.034 1 1387 121 121 ASN H H 8.613 0.001 1 1388 121 121 ASN HA H 4.708 0.004 1 1389 121 121 ASN HB2 H 2.971 0.004 2 1390 121 121 ASN HB3 H 3.873 0.007 2 1391 121 121 ASN HD21 H 7.699 0.001 1 1392 121 121 ASN HD22 H 7.800 0.01 1 1393 121 121 ASN C C 175.996 0.016 1 1394 121 121 ASN CA C 51.704 0.003 1 1395 121 121 ASN CB C 39.250 0.005 1 1396 121 121 ASN N N 121.952 0.033 1 1397 121 121 ASN ND2 N 113.237 0.035 1 1398 122 122 ARG H H 8.756 0.003 1 1399 122 122 ARG HA H 4.106 0.010 1 1400 122 122 ARG HB2 H 1.764 0.01 1 1401 122 122 ARG HB3 H 1.764 0.01 1 1402 122 122 ARG HG2 H 1.334 0.01 1 1403 122 122 ARG HG3 H 1.334 0.01 1 1404 122 122 ARG HD2 H 3.070 0.01 1 1405 122 122 ARG HD3 H 3.070 0.01 1 1406 122 122 ARG C C 177.354 0.007 1 1407 122 122 ARG CA C 59.329 0.002 1 1408 122 122 ARG CB C 30.710 0.05 1 1409 122 122 ARG N N 115.347 0.035 1 1410 123 123 ASN H H 7.842 0.003 1 1411 123 123 ASN HA H 4.839 0.005 1 1412 123 123 ASN HB2 H 2.913 0.004 2 1413 123 123 ASN HB3 H 2.517 0.003 2 1414 123 123 ASN HD21 H 7.562 0.001 1 1415 123 123 ASN HD22 H 6.802 0.001 1 1416 123 123 ASN C C 174.195 0.008 1 1417 123 123 ASN CA C 52.686 0.001 1 1418 123 123 ASN CB C 38.445 0.005 1 1419 123 123 ASN N N 116.940 0.044 1 1420 123 123 ASN ND2 N 112.351 0.036 1 1421 124 124 ASN H H 8.573 0.001 1 1422 124 124 ASN HA H 3.940 0.005 1 1423 124 124 ASN HB2 H 3.386 0.004 2 1424 124 124 ASN HB3 H 2.424 0.005 2 1425 124 124 ASN HD21 H 5.981 0.001 1 1426 124 124 ASN HD22 H 7.920 0.001 1 1427 124 124 ASN C C 172.362 0.029 1 1428 124 124 ASN CA C 54.907 0.003 1 1429 124 124 ASN CB C 40.959 0.006 1 1430 124 124 ASN N N 117.991 0.025 1 1431 124 124 ASN ND2 N 102.732 0.041 1 1432 125 125 GLU H H 7.342 0.002 1 1433 125 125 GLU HA H 4.526 0.006 1 1434 125 125 GLU HB2 H 1.979 0.006 2 1435 125 125 GLU HB3 H 1.835 0.002 2 1436 125 125 GLU HG2 H 2.120 0.004 1 1437 125 125 GLU HG3 H 2.120 0.004 1 1438 125 125 GLU C C 176.135 0.002 1 1439 125 125 GLU CA C 53.959 0.003 1 1440 125 125 GLU CB C 31.106 0.007 1 1441 125 125 GLU CG C 35.860 0.005 1 1442 125 125 GLU N N 114.734 0.022 1 1443 126 126 LEU H H 8.820 0.002 1 1444 126 126 LEU HA H 4.238 0.006 1 1445 126 126 LEU HB2 H 1.509 0.004 2 1446 126 126 LEU HB3 H 1.957 0.005 2 1447 126 126 LEU HG H 1.639 0.004 1 1448 126 126 LEU HD1 H 1.125 0.005 2 1449 126 126 LEU HD2 H 0.997 0.006 2 1450 126 126 LEU C C 176.198 0.022 1 1451 126 126 LEU CA C 56.768 0.026 1 1452 126 126 LEU CB C 41.832 0.010 1 1453 126 126 LEU CG C 27.615 0.011 1 1454 126 126 LEU CD1 C 24.726 0.001 2 1455 126 126 LEU CD2 C 25.753 0.006 2 1456 126 126 LEU N N 124.503 0.029 1 1457 127 127 SER H H 9.521 0.003 1 1458 127 127 SER HA H 4.709 0.003 1 1459 127 127 SER HB2 H 3.743 0.004 2 1460 127 127 SER HB3 H 3.660 0.003 2 1461 127 127 SER C C 174.528 0.05 1 1462 127 127 SER CA C 59.689 0.012 1 1463 127 127 SER CB C 65.094 0.006 1 1464 127 127 SER N N 123.570 0.031 1 1465 128 128 ALA H H 7.875 0.002 1 1466 128 128 ALA HA H 4.772 0.008 1 1467 128 128 ALA HB H 1.398 0.004 1 1468 128 128 ALA C C 175.634 0.012 1 1469 128 128 ALA CA C 52.267 0.043 1 1470 128 128 ALA CB C 22.917 0.002 1 1471 128 128 ALA N N 117.731 0.029 1 1472 129 129 ARG H H 8.874 0.003 1 1473 129 129 ARG HA H 4.732 0.005 1 1474 129 129 ARG HB2 H 2.178 0.002 2 1475 129 129 ARG HB3 H 1.761 0.004 2 1476 129 129 ARG HG2 H 1.780 0.002 1 1477 129 129 ARG HG3 H 1.780 0.003 1 1478 129 129 ARG HD2 H 3.538 0.002 2 1479 129 129 ARG HD3 H 3.226 0.003 2 1480 129 129 ARG C C 177.127 0.011 1 1481 129 129 ARG CA C 55.153 0.007 1 1482 129 129 ARG CB C 32.753 0.008 1 1483 129 129 ARG CG C 27.664 0.003 1 1484 129 129 ARG CD C 43.432 0.004 1 1485 129 129 ARG N N 119.678 0.031 1 1486 130 130 GLY H H 8.366 0.002 1 1487 130 130 GLY HA2 H 3.541 0.005 2 1488 130 130 GLY HA3 H 4.045 0.004 2 1489 130 130 GLY C C 175.100 0.001 1 1490 130 130 GLY CA C 47.869 0.007 1 1491 130 130 GLY N N 109.845 0.025 1 1492 131 131 GLU H H 9.421 0.004 1 1493 131 131 GLU HA H 4.286 0.005 1 1494 131 131 GLU HB2 H 2.097 0.003 2 1495 131 131 GLU HB3 H 2.015 0.002 2 1496 131 131 GLU HG2 H 2.315 0.003 2 1497 131 131 GLU HG3 H 2.294 0.002 2 1498 131 131 GLU C C 176.508 0.009 1 1499 131 131 GLU CA C 58.632 0.001 1 1500 131 131 GLU CB C 28.700 0.007 1 1501 131 131 GLU CG C 35.887 0.003 1 1502 131 131 GLU N N 119.296 0.033 1 1503 132 132 ASN H H 8.064 0.002 1 1504 132 132 ASN HA H 5.018 0.005 1 1505 132 132 ASN HB2 H 3.182 0.003 2 1506 132 132 ASN HB3 H 2.791 0.004 2 1507 132 132 ASN HD21 H 7.867 0.002 1 1508 132 132 ASN HD22 H 7.108 0.002 1 1509 132 132 ASN C C 174.707 0.007 1 1510 132 132 ASN CA C 52.593 0.004 1 1511 132 132 ASN CB C 39.938 0.003 1 1512 132 132 ASN N N 115.828 0.017 1 1513 132 132 ASN ND2 N 112.608 0.033 1 1514 133 133 ILE H H 7.639 0.002 1 1515 133 133 ILE HA H 4.110 0.005 1 1516 133 133 ILE HB H 1.879 0.004 1 1517 133 133 ILE HG12 H 1.588 0.003 2 1518 133 133 ILE HG13 H 0.942 0.002 2 1519 133 133 ILE HG2 H 0.743 0.003 1 1520 133 133 ILE HD1 H 0.626 0.004 1 1521 133 133 ILE C C 175.528 0.05 1 1522 133 133 ILE CA C 60.800 0.012 1 1523 133 133 ILE CB C 39.114 0.012 1 1524 133 133 ILE CG1 C 26.480 0.016 1 1525 133 133 ILE CG2 C 17.895 0.007 1 1526 133 133 ILE CD1 C 13.359 0.007 1 1527 133 133 ILE N N 122.062 0.034 1 1528 134 134 LYS HA H 4.262 0.001 1 1529 134 134 LYS HB2 H 1.857 0.001 1 1530 134 134 LYS HB3 H 1.857 0.001 1 1531 134 134 LYS HG2 H 1.539 0.001 2 1532 134 134 LYS HG3 H 1.447 0.002 2 1533 134 134 LYS HD2 H 1.705 0.003 1 1534 134 134 LYS HD3 H 1.705 0.003 1 1535 134 134 LYS HE2 H 3.041 0.01 1 1536 134 134 LYS HE3 H 3.041 0.01 1 1537 134 134 LYS C C 176.617 0.05 1 1538 134 134 LYS CA C 58.007 0.006 1 1539 134 134 LYS CB C 32.496 0.014 1 1540 134 134 LYS CG C 24.971 0.007 1 1541 134 134 LYS CD C 28.887 0.05 1 1542 134 134 LYS CE C 42.008 0.05 1 1543 135 135 ASP H H 7.535 0.001 1 1544 135 135 ASP HA H 4.813 0.002 1 1545 135 135 ASP HB2 H 2.819 0.001 2 1546 135 135 ASP HB3 H 2.536 0.002 2 1547 135 135 ASP CA C 53.339 0.005 1 1548 135 135 ASP CB C 42.471 0.005 1 1549 135 135 ASP N N 117.896 0.027 1 1550 136 136 LEU H H 8.877 0.001 1 1551 136 136 LEU HA H 3.929 0.004 1 1552 136 136 LEU HB2 H 1.734 0.003 2 1553 136 136 LEU HB3 H 1.608 0.002 2 1554 136 136 LEU HG H 1.708 0.001 1 1555 136 136 LEU HD1 H 0.935 0.004 2 1556 136 136 LEU HD2 H 0.862 0.004 2 1557 136 136 LEU C C 177.057 0.05 1 1558 136 136 LEU CA C 58.171 0.003 1 1559 136 136 LEU CB C 42.477 0.003 1 1560 136 136 LEU CG C 27.190 0.001 1 1561 136 136 LEU CD1 C 24.404 0.007 2 1562 136 136 LEU CD2 C 24.809 0.008 2 1563 136 136 LEU N N 128.582 0.05 1 1564 137 137 ASP H H 7.898 0.002 1 1565 137 137 ASP HA H 4.066 0.005 1 1566 137 137 ASP HB2 H 2.917 0.004 2 1567 137 137 ASP HB3 H 2.737 0.004 2 1568 137 137 ASP C C 176.955 0.022 1 1569 137 137 ASP CA C 58.337 0.011 1 1570 137 137 ASP CB C 42.105 0.039 1 1571 137 137 ASP N N 118.104 0.030 1 1572 138 138 GLU H H 7.770 0.002 1 1573 138 138 GLU HA H 3.867 0.004 1 1574 138 138 GLU HB2 H 1.985 0.003 1 1575 138 138 GLU HB3 H 1.985 0.003 1 1576 138 138 GLU HG2 H 2.326 0.002 2 1577 138 138 GLU HG3 H 2.223 0.003 2 1578 138 138 GLU C C 178.390 0.014 1 1579 138 138 GLU CA C 58.889 0.008 1 1580 138 138 GLU CB C 29.875 0.002 1 1581 138 138 GLU CG C 36.288 0.004 1 1582 138 138 GLU N N 116.989 0.029 1 1583 139 139 ALA H H 7.821 0.002 1 1584 139 139 ALA HA H 4.039 0.003 1 1585 139 139 ALA HB H 1.395 0.006 1 1586 139 139 ALA C C 180.472 0.006 1 1587 139 139 ALA CA C 54.981 0.002 1 1588 139 139 ALA CB C 18.946 0.004 1 1589 139 139 ALA N N 120.003 0.032 1 1590 140 140 ILE H H 8.145 0.002 1 1591 140 140 ILE HA H 3.237 0.005 1 1592 140 140 ILE HB H 1.360 0.004 1 1593 140 140 ILE HG12 H 1.751 0.003 2 1594 140 140 ILE HG13 H 0.595 0.004 2 1595 140 140 ILE HG2 H -0.323 0.004 1 1596 140 140 ILE HD1 H 0.601 0.005 1 1597 140 140 ILE C C 176.857 0.013 1 1598 140 140 ILE CA C 66.027 0.013 1 1599 140 140 ILE CB C 37.981 0.010 1 1600 140 140 ILE CG1 C 31.133 0.007 1 1601 140 140 ILE CG2 C 16.839 0.002 1 1602 140 140 ILE CD1 C 16.312 0.006 1 1603 140 140 ILE N N 119.172 0.054 1 1604 141 141 LYS H H 7.926 0.002 1 1605 141 141 LYS HA H 3.496 0.005 1 1606 141 141 LYS HB2 H 2.074 0.005 2 1607 141 141 LYS HB3 H 1.836 0.002 2 1608 141 141 LYS HG2 H 1.562 0.003 2 1609 141 141 LYS HG3 H 1.365 0.002 2 1610 141 141 LYS HD2 H 1.785 0.01 2 1611 141 141 LYS HD3 H 1.744 0.005 2 1612 141 141 LYS HE2 H 3.011 0.001 1 1613 141 141 LYS HE3 H 3.011 0.001 1 1614 141 141 LYS C C 179.287 0.028 1 1615 141 141 LYS CA C 60.622 0.004 1 1616 141 141 LYS CB C 32.091 0.007 1 1617 141 141 LYS CG C 25.192 0.009 1 1618 141 141 LYS CD C 29.613 0.008 1 1619 141 141 LYS CE C 41.867 0.05 1 1620 141 141 LYS N N 119.800 0.025 1 1621 142 142 LYS H H 7.847 0.002 1 1622 142 142 LYS HA H 4.078 0.006 1 1623 142 142 LYS HB2 H 1.848 0.002 1 1624 142 142 LYS HB3 H 1.848 0.002 1 1625 142 142 LYS HG2 H 1.599 0.003 2 1626 142 142 LYS HG3 H 1.466 0.001 2 1627 142 142 LYS HD2 H 1.711 0.01 1 1628 142 142 LYS HD3 H 1.711 0.01 1 1629 142 142 LYS HE2 H 2.930 0.005 1 1630 142 142 LYS HE3 H 2.930 0.005 1 1631 142 142 LYS C C 179.824 0.003 1 1632 142 142 LYS CA C 59.017 0.018 1 1633 142 142 LYS CB C 32.457 0.019 1 1634 142 142 LYS CG C 25.432 0.004 1 1635 142 142 LYS CD C 29.043 0.05 1 1636 142 142 LYS CE C 41.911 0.05 1 1637 142 142 LYS N N 116.088 0.018 1 1638 143 143 LEU H H 7.599 0.002 1 1639 143 143 LEU HA H 4.282 0.004 1 1640 143 143 LEU HB2 H 1.993 0.002 2 1641 143 143 LEU HB3 H 1.560 0.006 2 1642 143 143 LEU HG H 1.977 0.002 1 1643 143 143 LEU HD1 H 0.968 0.004 2 1644 143 143 LEU HD2 H 0.851 0.006 2 1645 143 143 LEU C C 179.903 0.013 1 1646 143 143 LEU CA C 57.043 0.016 1 1647 143 143 LEU CB C 42.738 0.016 1 1648 143 143 LEU CG C 26.966 0.005 1 1649 143 143 LEU CD1 C 23.103 0.003 2 1650 143 143 LEU CD2 C 26.753 0.013 2 1651 143 143 LEU N N 119.111 0.025 1 1652 144 144 LEU H H 8.431 0.001 1 1653 144 144 LEU HA H 4.037 0.004 1 1654 144 144 LEU HB2 H 1.517 0.003 2 1655 144 144 LEU HB3 H 1.961 0.003 2 1656 144 144 LEU HG H 1.612 0.005 1 1657 144 144 LEU HD1 H 0.780 0.007 2 1658 144 144 LEU HD2 H 0.547 0.005 2 1659 144 144 LEU C C 179.071 0.007 1 1660 144 144 LEU CA C 56.956 0.004 1 1661 144 144 LEU CB C 42.572 0.009 1 1662 144 144 LEU CG C 26.687 0.021 1 1663 144 144 LEU CD1 C 23.621 0.049 2 1664 144 144 LEU CD2 C 28.098 0.007 2 1665 144 144 LEU N N 120.969 0.030 1 1666 145 145 GLU H H 7.575 0.002 1 1667 145 145 GLU HA H 4.265 0.004 1 1668 145 145 GLU HB2 H 2.127 0.003 1 1669 145 145 GLU HB3 H 2.127 0.003 1 1670 145 145 GLU HG2 H 2.535 0.002 2 1671 145 145 GLU HG3 H 2.341 0.001 2 1672 145 145 GLU C C 177.204 0.005 1 1673 145 145 GLU CA C 57.184 0.025 1 1674 145 145 GLU CB C 30.326 0.002 1 1675 145 145 GLU CG C 36.479 0.006 1 1676 145 145 GLU N N 117.481 0.022 1 1677 146 146 GLY H H 7.891 0.002 1 1678 146 146 GLY HA2 H 3.955 0.002 1 1679 146 146 GLY HA3 H 3.955 0.002 1 1680 146 146 GLY C C 173.691 0.05 1 1681 146 146 GLY CA C 45.608 0.05 1 1682 146 146 GLY N N 107.455 0.030 1 1683 151 151 HIS HA H 4.629 0.01 1 1684 151 151 HIS C C 174.021 0.006 1 1685 151 151 HIS CA C 56.278 0.05 1 1686 151 151 HIS CB C 31.108 0.05 1 1687 152 152 HIS H H 7.995 0.003 1 1688 152 152 HIS HA H 4.436 0.001 1 1689 152 152 HIS HB2 H 3.193 0.001 2 1690 152 152 HIS HB3 H 3.074 0.003 2 1691 152 152 HIS C C 179.273 0.05 1 1692 152 152 HIS CA C 57.465 0.002 1 1693 152 152 HIS CB C 30.773 0.006 1 1694 152 152 HIS N N 125.640 0.018 1 stop_ save_