data_17275 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Thioredoxin from Bacteroides Vulgatus ; _BMRB_accession_number 17275 _BMRB_flat_file_name bmr17275.str _Entry_type original _Submission_date 2010-11-02 _Accession_date 2010-11-02 _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 Foti R. . . 3 Seidel R. D. . 4 Bonanno J. B. . 5 Freeman J. . . 6 Bain K. T. . 7 Sauder J. M. . 8 Burley S. K. . 9 Girvin M. E. . 10 Almo S. C. . 11 Harris R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 800 "13C chemical shifts" 602 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-15 original author . stop_ _Original_release_date 2010-11-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Thioredoxin 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 Foti R. . . 3 Seidel R. D. . 4 Bonanno J. B. . 5 Freeman J. . . 6 Bain K. T. . 7 Sauder J. M. . 8 Burley S. K. . 9 Girvin M. E. . 10 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 . loop_ _Keyword 'ELECTRON TRANSPORT' 'STRUCTURAL GENOMICS' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name thioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thioredoxin $thioredoxin 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_thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thioredoxin _Molecular_mass 15426.890 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MSLATEGNGKVIHLTKAEFL AKVYNFEKNPEEWKYEGDKP AIVDFYADWCGPCKMVAPIL DELAKEYDGQIVIYKVDTEK EQELAGAFGIRSIPSILFIP MEGKPEMAQGAMPKASFKKA IDEFLLKKEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 ALA 5 THR 6 GLU 7 GLY 8 ASN 9 GLY 10 LYS 11 VAL 12 ILE 13 HIS 14 LEU 15 THR 16 LYS 17 ALA 18 GLU 19 PHE 20 LEU 21 ALA 22 LYS 23 VAL 24 TYR 25 ASN 26 PHE 27 GLU 28 LYS 29 ASN 30 PRO 31 GLU 32 GLU 33 TRP 34 LYS 35 TYR 36 GLU 37 GLY 38 ASP 39 LYS 40 PRO 41 ALA 42 ILE 43 VAL 44 ASP 45 PHE 46 TYR 47 ALA 48 ASP 49 TRP 50 CYS 51 GLY 52 PRO 53 CYS 54 LYS 55 MET 56 VAL 57 ALA 58 PRO 59 ILE 60 LEU 61 ASP 62 GLU 63 LEU 64 ALA 65 LYS 66 GLU 67 TYR 68 ASP 69 GLY 70 GLN 71 ILE 72 VAL 73 ILE 74 TYR 75 LYS 76 VAL 77 ASP 78 THR 79 GLU 80 LYS 81 GLU 82 GLN 83 GLU 84 LEU 85 ALA 86 GLY 87 ALA 88 PHE 89 GLY 90 ILE 91 ARG 92 SER 93 ILE 94 PRO 95 SER 96 ILE 97 LEU 98 PHE 99 ILE 100 PRO 101 MET 102 GLU 103 GLY 104 LYS 105 PRO 106 GLU 107 MET 108 ALA 109 GLN 110 GLY 111 ALA 112 MET 113 PRO 114 LYS 115 ALA 116 SER 117 PHE 118 LYS 119 LYS 120 ALA 121 ILE 122 ASP 123 GLU 124 PHE 125 LEU 126 LEU 127 LYS 128 LYS 129 GLU 130 GLY 131 HIS 132 HIS 133 HIS 134 HIS 135 HIS 136 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 2L5L "Solution Structure Of Thioredoxin From Bacteroides Vulgatus" 100.00 136 100.00 100.00 6.04e-94 EMBL CDF17279 "thioredoxin [Bacteroides vulgatus CAG:6]" 93.38 159 98.43 100.00 1.44e-85 EMBL CUO83964 "thioredoxin [Bacteroides vulgatus]" 93.38 159 98.43 100.00 1.44e-85 EMBL CUO94190 "thioredoxin [Bacteroides vulgatus]" 93.38 159 98.43 100.00 1.44e-85 EMBL CUQ52614 "thioredoxin [Bacteroides vulgatus]" 93.38 159 98.43 100.00 1.44e-85 GB ABR38998 "thioredoxin [Bacteroides vulgatus ATCC 8482]" 93.38 159 98.43 100.00 1.44e-85 GB ALK84285 "Thioredoxin [Bacteroides vulgatus]" 93.38 159 98.43 100.00 1.44e-85 GB EET13984 "thioredoxin [Bacteroides sp. 4_3_47FAA]" 93.38 159 98.43 100.00 1.44e-85 GB EFG19548 "thioredoxin [Bacteroides vulgatus PC510]" 93.38 159 98.43 100.00 1.44e-85 GB EFV69404 "thioredoxin [Bacteroides sp. 3_1_40A]" 93.38 159 98.43 100.00 1.44e-85 REF WP_005838762 "MULTISPECIES: thioredoxin [Bacteroides]" 93.38 159 98.43 100.00 1.44e-85 REF WP_016275089 "MULTISPECIES: thioredoxin [Bacteroides]" 93.38 159 97.64 100.00 4.99e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $thioredoxin 'Bacteroides vulgatus' 821 Bacteria . Bacteroides vulgatus BVU_1309 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 $thioredoxin '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 $thioredoxin 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 $thioredoxin 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % '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_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 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 DRX _Field_strength 600 _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_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C 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' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS 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_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '15N HSQC' '13C HSQC' 'aromatic 13C HSQC' 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 thioredoxin _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 4.108 0.000 1 2 2 2 SER HB2 H 3.987 0.000 1 3 2 2 SER HB3 H 3.987 0.000 1 4 2 2 SER CA C 57.363 0.000 1 5 2 2 SER CB C 63.806 0.000 1 6 3 3 LEU HA H 4.416 0.009 1 7 3 3 LEU HB2 H 1.666 0.004 1 8 3 3 LEU HB3 H 1.666 0.004 1 9 3 3 LEU HD1 H 0.959 0.000 2 10 3 3 LEU HD2 H 0.932 0.011 2 11 3 3 LEU HG H 1.685 0.000 1 12 3 3 LEU C C 177.501 0.004 1 13 3 3 LEU CA C 55.533 0.064 1 14 3 3 LEU CB C 42.553 0.024 1 15 3 3 LEU CD1 C 24.885 0.000 2 16 3 3 LEU CD2 C 23.645 0.026 2 17 3 3 LEU CG C 27.114 0.000 1 18 4 4 ALA H H 8.465 0.005 1 19 4 4 ALA HA H 4.400 0.015 1 20 4 4 ALA HB H 1.445 0.004 1 21 4 4 ALA C C 178.249 0.009 1 22 4 4 ALA CA C 52.963 0.045 1 23 4 4 ALA CB C 19.143 0.014 1 24 4 4 ALA N N 124.792 0.064 1 25 5 5 THR H H 8.022 0.007 1 26 5 5 THR HA H 4.363 0.013 1 27 5 5 THR HB H 4.333 0.006 1 28 5 5 THR HG2 H 1.229 0.008 1 29 5 5 THR C C 174.947 0.015 1 30 5 5 THR CA C 61.772 0.070 1 31 5 5 THR CB C 69.721 0.024 1 32 5 5 THR CG2 C 21.711 0.000 1 33 5 5 THR N N 112.012 0.046 1 34 6 6 GLU H H 8.315 0.011 1 35 6 6 GLU HA H 4.371 0.011 1 36 6 6 GLU HB2 H 2.104 0.004 2 37 6 6 GLU HB3 H 2.007 0.007 2 38 6 6 GLU HG2 H 2.316 0.005 1 39 6 6 GLU HG3 H 2.316 0.005 1 40 6 6 GLU C C 176.915 0.011 1 41 6 6 GLU CA C 56.804 0.053 1 42 6 6 GLU CB C 30.524 0.003 1 43 6 6 GLU CG C 36.634 0.000 1 44 6 6 GLU N N 122.881 0.067 1 45 7 7 GLY H H 8.453 0.018 1 46 7 7 GLY HA2 H 4.027 0.010 1 47 7 7 GLY HA3 H 4.027 0.010 1 48 7 7 GLY C C 173.989 0.015 1 49 7 7 GLY CA C 45.395 0.081 1 50 7 7 GLY N N 109.559 0.088 1 51 8 8 ASN H H 8.406 0.008 1 52 8 8 ASN HA H 4.817 0.009 1 53 8 8 ASN HB2 H 2.943 0.007 2 54 8 8 ASN HB3 H 2.816 0.011 2 55 8 8 ASN HD21 H 7.781 0.004 1 56 8 8 ASN HD22 H 6.913 0.003 1 57 8 8 ASN C C 175.896 0.000 1 58 8 8 ASN CA C 53.366 0.049 1 59 8 8 ASN CB C 39.232 0.021 1 60 8 8 ASN N N 118.405 0.035 1 61 8 8 ASN ND2 N 113.463 0.045 1 62 9 9 GLY H H 8.560 0.008 1 63 9 9 GLY HA2 H 3.826 0.009 1 64 9 9 GLY HA3 H 3.826 0.009 1 65 9 9 GLY C C 173.365 0.007 1 66 9 9 GLY CA C 46.555 0.038 1 67 9 9 GLY N N 109.155 0.071 1 68 10 10 LYS H H 7.806 0.023 1 69 10 10 LYS HA H 4.545 0.009 1 70 10 10 LYS HB2 H 1.835 0.005 2 71 10 10 LYS HB3 H 1.641 0.006 2 72 10 10 LYS HD2 H 1.648 0.004 1 73 10 10 LYS HD3 H 1.647 0.004 1 74 10 10 LYS HE2 H 3.015 0.004 1 75 10 10 LYS HE3 H 3.015 0.004 1 76 10 10 LYS HG2 H 1.329 0.005 1 77 10 10 LYS HG3 H 1.329 0.005 1 78 10 10 LYS C C 175.707 0.023 1 79 10 10 LYS CA C 54.600 0.057 1 80 10 10 LYS CB C 35.682 0.046 1 81 10 10 LYS CD C 28.980 0.000 1 82 10 10 LYS CE C 42.051 0.000 1 83 10 10 LYS CG C 24.407 0.000 1 84 10 10 LYS N N 118.317 0.129 1 85 11 11 VAL H H 8.464 0.004 1 86 11 11 VAL HA H 4.207 0.009 1 87 11 11 VAL HB H 1.790 0.007 1 88 11 11 VAL HG1 H 0.779 0.006 2 89 11 11 VAL HG2 H 0.652 0.007 2 90 11 11 VAL C C 176.221 0.015 1 91 11 11 VAL CA C 62.206 0.055 1 92 11 11 VAL CB C 31.737 0.059 1 93 11 11 VAL CG1 C 21.446 0.024 2 94 11 11 VAL CG2 C 21.456 0.042 2 95 11 11 VAL N N 121.098 0.063 1 96 12 12 ILE H H 8.777 0.008 1 97 12 12 ILE HA H 4.359 0.006 1 98 12 12 ILE HB H 1.994 0.008 1 99 12 12 ILE HD1 H 0.881 0.004 1 100 12 12 ILE HG12 H 1.627 0.010 2 101 12 12 ILE HG13 H 1.171 0.004 2 102 12 12 ILE HG2 H 1.127 0.006 1 103 12 12 ILE C C 176.303 0.000 1 104 12 12 ILE CA C 60.704 0.059 1 105 12 12 ILE CB C 40.499 0.043 1 106 12 12 ILE CD1 C 13.459 0.018 1 107 12 12 ILE CG1 C 27.498 0.053 1 108 12 12 ILE CG2 C 17.351 0.012 1 109 12 12 ILE N N 128.755 0.071 1 110 13 13 HIS H H 9.043 0.006 1 111 13 13 HIS HA H 5.055 0.008 1 112 13 13 HIS HB2 H 3.186 0.005 1 113 13 13 HIS HB3 H 3.186 0.005 1 114 13 13 HIS HD2 H 7.161 0.004 1 115 13 13 HIS C C 175.616 0.005 1 116 13 13 HIS CA C 57.141 0.043 1 117 13 13 HIS CB C 31.029 0.052 1 118 13 13 HIS CD2 C 120.985 0.058 1 119 13 13 HIS N N 128.017 0.041 1 120 14 14 LEU H H 8.446 0.005 1 121 14 14 LEU HA H 5.086 0.010 1 122 14 14 LEU HB2 H 1.711 0.007 2 123 14 14 LEU HB3 H 1.530 0.007 2 124 14 14 LEU HD1 H 0.607 0.009 2 125 14 14 LEU HD2 H 0.136 0.006 2 126 14 14 LEU HG H 1.545 0.009 1 127 14 14 LEU C C 176.792 0.000 1 128 14 14 LEU CA C 54.153 0.044 1 129 14 14 LEU CB C 46.421 0.028 1 130 14 14 LEU CD1 C 23.753 0.011 2 131 14 14 LEU CD2 C 27.092 0.019 2 132 14 14 LEU CG C 26.150 0.065 1 133 14 14 LEU N N 121.472 0.117 1 134 15 15 THR H H 7.749 0.004 1 135 15 15 THR HA H 4.753 0.010 1 136 15 15 THR HB H 4.673 0.006 1 137 15 15 THR HG2 H 1.417 0.004 1 138 15 15 THR C C 176.535 0.035 1 139 15 15 THR CA C 59.479 0.039 1 140 15 15 THR CB C 72.461 0.026 1 141 15 15 THR CG2 C 21.831 0.000 1 142 15 15 THR N N 110.537 0.053 1 143 16 16 LYS H H 8.285 0.007 1 144 16 16 LYS HA H 3.961 0.008 1 145 16 16 LYS HB2 H 2.402 0.008 2 146 16 16 LYS HB3 H 1.978 0.010 2 147 16 16 LYS HD2 H 1.839 0.007 1 148 16 16 LYS HD3 H 1.839 0.007 1 149 16 16 LYS HE2 H 2.893 0.003 1 150 16 16 LYS HE3 H 2.893 0.003 1 151 16 16 LYS HG2 H 1.432 0.006 1 152 16 16 LYS HG3 H 1.432 0.007 1 153 16 16 LYS C C 177.338 0.010 1 154 16 16 LYS CA C 61.920 0.040 1 155 16 16 LYS CB C 31.587 0.035 1 156 16 16 LYS CD C 29.437 0.000 1 157 16 16 LYS CE C 42.045 0.004 1 158 16 16 LYS CG C 25.800 0.084 1 159 16 16 LYS N N 121.194 0.067 1 160 17 17 ALA H H 8.842 0.006 1 161 17 17 ALA HA H 4.009 0.008 1 162 17 17 ALA HB H 1.429 0.006 1 163 17 17 ALA C C 181.468 0.003 1 164 17 17 ALA CA C 55.697 0.034 1 165 17 17 ALA CB C 18.309 0.023 1 166 17 17 ALA N N 118.579 0.048 1 167 18 18 GLU H H 7.381 0.007 1 168 18 18 GLU HA H 4.198 0.013 1 169 18 18 GLU HB2 H 2.207 0.009 2 170 18 18 GLU HB3 H 2.029 0.008 2 171 18 18 GLU HG2 H 2.264 0.004 2 172 18 18 GLU HG3 H 2.360 0.008 2 173 18 18 GLU C C 178.079 0.014 1 174 18 18 GLU CA C 58.523 0.054 1 175 18 18 GLU CB C 31.751 0.046 1 176 18 18 GLU CG C 37.104 0.030 1 177 18 18 GLU N N 116.399 0.072 1 178 19 19 PHE H H 9.030 0.005 1 179 19 19 PHE HA H 3.714 0.011 1 180 19 19 PHE HB2 H 3.707 0.009 2 181 19 19 PHE HB3 H 2.871 0.008 2 182 19 19 PHE HD1 H 7.237 0.006 3 183 19 19 PHE HD2 H 7.237 0.006 3 184 19 19 PHE HE1 H 7.617 0.008 3 185 19 19 PHE HE2 H 7.617 0.008 3 186 19 19 PHE HZ H 7.373 0.009 1 187 19 19 PHE C C 178.315 0.026 1 188 19 19 PHE CA C 61.831 0.042 1 189 19 19 PHE CB C 40.570 0.056 1 190 19 19 PHE CD1 C 133.518 0.020 3 191 19 19 PHE CD2 C 133.518 0.020 3 192 19 19 PHE CE1 C 130.809 0.088 3 193 19 19 PHE CE2 C 130.809 0.088 3 194 19 19 PHE CZ C 131.191 0.000 1 195 19 19 PHE N N 122.740 0.051 1 196 20 20 LEU H H 8.519 0.012 1 197 20 20 LEU HA H 4.133 0.006 1 198 20 20 LEU HB2 H 1.853 0.007 2 199 20 20 LEU HB3 H 1.167 0.008 2 200 20 20 LEU HD1 H 0.654 0.007 2 201 20 20 LEU HD2 H 0.352 0.006 2 202 20 20 LEU HG H 1.969 0.011 1 203 20 20 LEU C C 177.190 0.013 1 204 20 20 LEU CA C 57.399 0.038 1 205 20 20 LEU CB C 41.860 0.057 1 206 20 20 LEU CD1 C 25.911 0.019 2 207 20 20 LEU CD2 C 23.034 0.016 2 208 20 20 LEU CG C 26.325 0.039 1 209 20 20 LEU N N 118.763 0.047 1 210 21 21 ALA H H 6.807 0.008 1 211 21 21 ALA HA H 4.162 0.010 1 212 21 21 ALA HB H 1.435 0.006 1 213 21 21 ALA C C 179.530 0.009 1 214 21 21 ALA CA C 53.527 0.053 1 215 21 21 ALA CB C 19.910 0.007 1 216 21 21 ALA N N 114.733 0.047 1 217 22 22 LYS H H 8.139 0.004 1 218 22 22 LYS HA H 4.222 0.009 1 219 22 22 LYS HB2 H 1.741 0.013 2 220 22 22 LYS HB3 H 1.455 0.010 2 221 22 22 LYS HD2 H 1.756 0.000 1 222 22 22 LYS HD3 H 1.756 0.000 1 223 22 22 LYS HE2 H 3.009 0.004 1 224 22 22 LYS HE3 H 3.009 0.004 1 225 22 22 LYS HG2 H 1.484 0.010 1 226 22 22 LYS HG3 H 1.484 0.010 1 227 22 22 LYS C C 176.734 0.011 1 228 22 22 LYS CA C 56.608 0.043 1 229 22 22 LYS CB C 34.422 0.036 1 230 22 22 LYS CD C 29.255 0.000 1 231 22 22 LYS CE C 42.006 0.000 1 232 22 22 LYS CG C 25.426 0.000 1 233 22 22 LYS N N 112.597 0.035 1 234 23 23 VAL H H 8.087 0.005 1 235 23 23 VAL HA H 4.245 0.011 1 236 23 23 VAL HB H 0.547 0.009 1 237 23 23 VAL HG1 H 0.750 0.009 2 238 23 23 VAL HG2 H 0.135 0.005 2 239 23 23 VAL C C 173.216 0.019 1 240 23 23 VAL CA C 63.891 0.036 1 241 23 23 VAL CB C 32.028 0.049 1 242 23 23 VAL CG1 C 23.202 0.020 2 243 23 23 VAL CG2 C 21.737 0.005 2 244 23 23 VAL N N 118.201 0.044 1 245 24 24 TYR H H 7.094 0.004 1 246 24 24 TYR HA H 5.042 0.006 1 247 24 24 TYR HB2 H 2.889 0.012 2 248 24 24 TYR HB3 H 2.656 0.009 2 249 24 24 TYR HD1 H 7.359 0.006 3 250 24 24 TYR HD2 H 7.359 0.006 3 251 24 24 TYR HE1 H 7.176 0.008 3 252 24 24 TYR HE2 H 7.176 0.008 3 253 24 24 TYR C C 172.835 0.017 1 254 24 24 TYR CA C 55.520 0.039 1 255 24 24 TYR CB C 41.034 0.035 1 256 24 24 TYR CD1 C 132.675 0.060 3 257 24 24 TYR CD2 C 132.675 0.060 3 258 24 24 TYR CE1 C 118.911 0.019 3 259 24 24 TYR CE2 C 118.911 0.019 3 260 24 24 TYR N N 119.252 0.054 1 261 25 25 ASN H H 9.854 0.004 1 262 25 25 ASN HA H 4.662 0.008 1 263 25 25 ASN HB2 H 3.074 0.009 2 264 25 25 ASN HB3 H 2.872 0.008 2 265 25 25 ASN HD21 H 7.116 0.012 1 266 25 25 ASN HD22 H 7.666 0.010 1 267 25 25 ASN C C 174.669 0.000 1 268 25 25 ASN CA C 50.710 0.044 1 269 25 25 ASN CB C 36.000 0.008 1 270 25 25 ASN N N 127.668 0.068 1 271 25 25 ASN ND2 N 112.940 0.064 1 272 26 26 PHE H H 6.369 0.004 1 273 26 26 PHE HA H 3.675 0.009 1 274 26 26 PHE HB2 H 3.277 0.007 2 275 26 26 PHE HB3 H 2.526 0.003 2 276 26 26 PHE HD1 H 7.108 0.008 3 277 26 26 PHE HD2 H 7.108 0.008 3 278 26 26 PHE HE1 H 7.352 0.012 3 279 26 26 PHE HE2 H 7.352 0.012 3 280 26 26 PHE HZ H 7.108 0.007 1 281 26 26 PHE C C 175.512 0.023 1 282 26 26 PHE CA C 56.705 0.042 1 283 26 26 PHE CB C 36.901 0.011 1 284 26 26 PHE CD1 C 132.648 0.000 3 285 26 26 PHE CD2 C 132.648 0.000 3 286 26 26 PHE CE1 C 132.672 0.056 3 287 26 26 PHE CE2 C 132.672 0.056 3 288 26 26 PHE CZ C 128.978 0.044 1 289 26 26 PHE N N 119.426 0.043 1 290 27 27 GLU H H 6.871 0.005 1 291 27 27 GLU HA H 4.126 0.009 1 292 27 27 GLU HB2 H 1.859 0.008 1 293 27 27 GLU HB3 H 1.858 0.008 1 294 27 27 GLU HG2 H 2.018 0.003 2 295 27 27 GLU HG3 H 1.849 0.007 2 296 27 27 GLU C C 177.872 0.008 1 297 27 27 GLU CA C 58.388 0.053 1 298 27 27 GLU CB C 29.105 0.021 1 299 27 27 GLU CG C 37.120 0.024 1 300 27 27 GLU N N 120.303 0.055 1 301 28 28 LYS H H 7.139 0.006 1 302 28 28 LYS HA H 4.132 0.007 1 303 28 28 LYS HB2 H 1.581 0.010 1 304 28 28 LYS HB3 H 1.581 0.010 1 305 28 28 LYS HD2 H 1.635 0.004 1 306 28 28 LYS HD3 H 1.635 0.004 1 307 28 28 LYS HE2 H 2.973 0.004 1 308 28 28 LYS HE3 H 2.973 0.004 1 309 28 28 LYS HG2 H 1.423 0.005 2 310 28 28 LYS HG3 H 1.373 0.004 2 311 28 28 LYS C C 176.281 0.013 1 312 28 28 LYS CA C 57.136 0.056 1 313 28 28 LYS CB C 34.302 0.022 1 314 28 28 LYS CD C 29.119 0.000 1 315 28 28 LYS CE C 42.028 0.000 1 316 28 28 LYS CG C 25.088 0.000 1 317 28 28 LYS N N 118.675 0.040 1 318 29 29 ASN H H 7.847 0.007 1 319 29 29 ASN HA H 5.452 0.003 1 320 29 29 ASN HB2 H 2.890 0.007 2 321 29 29 ASN HB3 H 3.250 0.006 2 322 29 29 ASN HD21 H 7.677 0.004 1 323 29 29 ASN HD22 H 7.296 0.004 1 324 29 29 ASN CA C 51.493 0.020 1 325 29 29 ASN CB C 40.031 0.035 1 326 29 29 ASN N N 113.786 0.039 1 327 29 29 ASN ND2 N 116.224 0.045 1 328 30 30 PRO HA H 4.570 0.008 1 329 30 30 PRO HB2 H 2.538 0.007 2 330 30 30 PRO HB3 H 2.057 0.006 2 331 30 30 PRO HD2 H 3.743 0.006 2 332 30 30 PRO HD3 H 3.225 0.007 2 333 30 30 PRO HG2 H 2.086 0.003 2 334 30 30 PRO HG3 H 1.985 0.004 2 335 30 30 PRO C C 178.135 0.003 1 336 30 30 PRO CA C 65.264 0.046 1 337 30 30 PRO CB C 32.362 0.043 1 338 30 30 PRO CD C 50.765 0.021 1 339 30 30 PRO CG C 27.339 0.028 1 340 31 31 GLU H H 8.769 0.007 1 341 31 31 GLU HA H 4.328 0.009 1 342 31 31 GLU HB2 H 2.028 0.001 1 343 31 31 GLU HB3 H 2.028 0.001 1 344 31 31 GLU HG2 H 2.275 0.003 1 345 31 31 GLU HG3 H 2.280 0.009 1 346 31 31 GLU C C 176.233 0.012 1 347 31 31 GLU CA C 57.637 0.055 1 348 31 31 GLU CB C 30.208 0.004 1 349 31 31 GLU CG C 36.393 0.000 1 350 31 31 GLU N N 116.254 0.050 1 351 32 32 GLU H H 7.301 0.005 1 352 32 32 GLU HA H 4.607 0.010 1 353 32 32 GLU HB2 H 1.989 0.009 2 354 32 32 GLU HB3 H 1.985 0.014 2 355 32 32 GLU HG2 H 2.249 0.007 1 356 32 32 GLU HG3 H 2.249 0.007 1 357 32 32 GLU C C 173.967 0.010 1 358 32 32 GLU CA C 54.988 0.053 1 359 32 32 GLU CB C 32.818 0.033 1 360 32 32 GLU CG C 35.885 0.000 1 361 32 32 GLU N N 117.597 0.073 1 362 33 33 TRP H H 8.515 0.006 1 363 33 33 TRP HA H 3.693 0.007 1 364 33 33 TRP HB2 H 2.961 0.005 2 365 33 33 TRP HB3 H 3.250 0.008 2 366 33 33 TRP HD1 H 7.052 0.005 1 367 33 33 TRP HE1 H 10.222 0.005 1 368 33 33 TRP HE3 H 7.033 0.008 1 369 33 33 TRP HH2 H 6.989 0.006 1 370 33 33 TRP HZ2 H 7.285 0.006 1 371 33 33 TRP HZ3 H 7.092 0.005 1 372 33 33 TRP C C 175.487 0.000 1 373 33 33 TRP CA C 58.327 0.035 1 374 33 33 TRP CB C 29.152 0.052 1 375 33 33 TRP CD1 C 127.235 0.021 1 376 33 33 TRP CE3 C 121.357 0.089 1 377 33 33 TRP CH2 C 122.724 0.105 1 378 33 33 TRP CZ2 C 113.239 0.053 1 379 33 33 TRP CZ3 C 121.807 0.000 1 380 33 33 TRP N N 123.347 0.057 1 381 33 33 TRP NE1 N 128.581 0.065 1 382 34 34 LYS HA H 4.185 0.010 1 383 34 34 LYS HB2 H 1.748 0.010 1 384 34 34 LYS HB3 H 1.748 0.010 1 385 34 34 LYS HD2 H 1.612 0.004 1 386 34 34 LYS HD3 H 1.612 0.004 1 387 34 34 LYS HE2 H 2.960 0.009 1 388 34 34 LYS HE3 H 2.960 0.009 1 389 34 34 LYS HG2 H 1.313 0.006 2 390 34 34 LYS HG3 H 1.178 0.005 2 391 34 34 LYS C C 174.002 0.000 1 392 34 34 LYS CA C 55.717 0.044 1 393 34 34 LYS CB C 34.330 0.053 1 394 34 34 LYS CD C 28.928 0.000 1 395 34 34 LYS CE C 41.873 0.000 1 396 34 34 LYS CG C 24.741 0.021 1 397 35 35 TYR H H 8.937 0.007 1 398 35 35 TYR HA H 5.036 0.011 1 399 35 35 TYR HB2 H 3.345 0.008 2 400 35 35 TYR HB3 H 3.132 0.007 2 401 35 35 TYR HD1 H 7.106 0.005 3 402 35 35 TYR HD2 H 7.106 0.005 3 403 35 35 TYR HE1 H 6.902 0.011 3 404 35 35 TYR HE2 H 6.902 0.011 3 405 35 35 TYR C C 177.754 0.022 1 406 35 35 TYR CA C 55.506 0.028 1 407 35 35 TYR CB C 39.085 0.019 1 408 35 35 TYR CD1 C 130.923 0.037 3 409 35 35 TYR CD2 C 130.923 0.037 3 410 35 35 TYR CE1 C 118.291 0.083 3 411 35 35 TYR CE2 C 118.291 0.083 3 412 35 35 TYR N N 127.992 0.039 1 413 36 36 GLU H H 8.396 0.005 1 414 36 36 GLU HA H 4.111 0.008 1 415 36 36 GLU HB2 H 0.770 0.003 2 416 36 36 GLU HB3 H 2.101 0.013 2 417 36 36 GLU HG2 H 2.125 0.009 1 418 36 36 GLU HG3 H 2.125 0.009 1 419 36 36 GLU C C 177.162 0.000 1 420 36 36 GLU CA C 55.756 0.023 1 421 36 36 GLU CB C 30.465 0.039 1 422 36 36 GLU CG C 33.526 0.030 1 423 36 36 GLU N N 126.715 0.042 1 424 37 37 GLY HA2 H 3.339 0.009 2 425 37 37 GLY HA3 H 4.140 0.010 2 426 37 37 GLY C C 171.854 0.005 1 427 37 37 GLY CA C 45.527 0.058 1 428 38 38 ASP H H 8.433 0.004 1 429 38 38 ASP HA H 4.739 0.009 1 430 38 38 ASP HB2 H 2.887 0.012 2 431 38 38 ASP HB3 H 2.623 0.009 2 432 38 38 ASP C C 175.592 0.004 1 433 38 38 ASP CA C 53.601 0.041 1 434 38 38 ASP CB C 41.935 0.044 1 435 38 38 ASP N N 114.588 0.023 1 436 39 39 LYS H H 7.787 0.013 1 437 39 39 LYS HA H 4.998 0.008 1 438 39 39 LYS HB2 H 1.952 0.006 2 439 39 39 LYS HB3 H 1.653 0.005 2 440 39 39 LYS HD2 H 1.427 0.014 2 441 39 39 LYS HD3 H 1.363 0.008 2 442 39 39 LYS HE2 H 2.931 0.005 1 443 39 39 LYS HE3 H 2.931 0.005 1 444 39 39 LYS HG2 H 1.478 0.002 1 445 39 39 LYS HG3 H 1.478 0.002 1 446 39 39 LYS C C 172.297 0.000 1 447 39 39 LYS CA C 54.152 0.046 1 448 39 39 LYS CB C 33.489 0.038 1 449 39 39 LYS CD C 28.944 0.015 1 450 39 39 LYS CE C 41.441 0.054 1 451 39 39 LYS CG C 23.599 0.008 1 452 39 39 LYS N N 119.409 0.065 1 453 40 40 PRO HA H 4.518 0.010 1 454 40 40 PRO HB2 H 2.622 0.006 2 455 40 40 PRO HB3 H 1.887 0.007 2 456 40 40 PRO HD2 H 4.154 0.005 2 457 40 40 PRO HD3 H 3.972 0.005 2 458 40 40 PRO HG2 H 2.097 0.012 2 459 40 40 PRO HG3 H 2.095 0.013 2 460 40 40 PRO C C 173.640 0.014 1 461 40 40 PRO CA C 63.759 0.027 1 462 40 40 PRO CB C 34.202 0.048 1 463 40 40 PRO CD C 50.337 0.026 1 464 40 40 PRO CG C 28.056 0.064 1 465 41 41 ALA H H 8.621 0.007 1 466 41 41 ALA HA H 6.020 0.010 1 467 41 41 ALA HB H 1.533 0.010 1 468 41 41 ALA C C 176.036 0.007 1 469 41 41 ALA CA C 50.148 0.030 1 470 41 41 ALA CB C 25.045 0.064 1 471 41 41 ALA N N 119.286 0.114 1 472 42 42 ILE H H 8.224 0.005 1 473 42 42 ILE HA H 4.965 0.013 1 474 42 42 ILE HB H 1.423 0.010 1 475 42 42 ILE HD1 H 0.704 0.005 1 476 42 42 ILE HG12 H 1.580 0.007 2 477 42 42 ILE HG13 H 0.842 0.006 2 478 42 42 ILE HG2 H 0.494 0.009 1 479 42 42 ILE C C 175.411 0.010 1 480 42 42 ILE CA C 59.671 0.024 1 481 42 42 ILE CB C 42.294 0.049 1 482 42 42 ILE CD1 C 13.737 0.012 1 483 42 42 ILE CG1 C 28.218 0.019 1 484 42 42 ILE CG2 C 17.077 0.008 1 485 42 42 ILE N N 118.154 0.045 1 486 43 43 VAL H H 9.236 0.008 1 487 43 43 VAL HA H 4.645 0.009 1 488 43 43 VAL HB H 2.098 0.006 1 489 43 43 VAL HG1 H 1.005 0.007 2 490 43 43 VAL HG2 H 0.245 0.004 2 491 43 43 VAL C C 173.775 0.023 1 492 43 43 VAL CA C 60.882 0.037 1 493 43 43 VAL CB C 33.662 0.061 1 494 43 43 VAL CG1 C 21.316 0.028 2 495 43 43 VAL CG2 C 22.346 0.012 2 496 43 43 VAL N N 124.214 0.054 1 497 44 44 ASP H H 9.005 0.005 1 498 44 44 ASP HA H 5.026 0.014 1 499 44 44 ASP HB2 H 2.924 0.009 2 500 44 44 ASP HB3 H 2.247 0.010 2 501 44 44 ASP C C 174.519 0.000 1 502 44 44 ASP CA C 52.385 0.039 1 503 44 44 ASP CB C 40.183 0.048 1 504 44 44 ASP N N 126.112 0.044 1 505 45 45 PHE H H 9.329 0.009 1 506 45 45 PHE HA H 5.322 0.010 1 507 45 45 PHE HB2 H 3.491 0.009 2 508 45 45 PHE HB3 H 2.636 0.006 2 509 45 45 PHE HD1 H 7.096 0.006 3 510 45 45 PHE HD2 H 7.096 0.006 3 511 45 45 PHE HE1 H 6.827 0.006 3 512 45 45 PHE HE2 H 6.827 0.006 3 513 45 45 PHE HZ H 6.462 0.003 1 514 45 45 PHE C C 173.849 0.014 1 515 45 45 PHE CA C 58.088 0.032 1 516 45 45 PHE CB C 38.407 0.039 1 517 45 45 PHE CD1 C 132.586 0.027 3 518 45 45 PHE CD2 C 132.586 0.027 3 519 45 45 PHE CE1 C 129.871 0.058 3 520 45 45 PHE CE2 C 129.871 0.058 3 521 45 45 PHE CZ C 128.627 0.060 1 522 45 45 PHE N N 127.228 0.059 1 523 46 46 TYR H H 8.960 0.007 1 524 46 46 TYR HA H 5.334 0.009 1 525 46 46 TYR HB2 H 3.044 0.008 2 526 46 46 TYR HB3 H 2.915 0.012 2 527 46 46 TYR HD1 H 6.849 0.008 3 528 46 46 TYR HD2 H 6.849 0.008 3 529 46 46 TYR HE1 H 6.735 0.008 3 530 46 46 TYR HE2 H 6.735 0.008 3 531 46 46 TYR C C 172.898 0.012 1 532 46 46 TYR CA C 55.291 0.028 1 533 46 46 TYR CB C 44.016 0.044 1 534 46 46 TYR CD1 C 133.671 0.037 3 535 46 46 TYR CD2 C 133.671 0.037 3 536 46 46 TYR CE1 C 117.849 0.030 3 537 46 46 TYR CE2 C 117.849 0.030 3 538 46 46 TYR N N 121.652 0.066 1 539 47 47 ALA H H 7.433 0.006 1 540 47 47 ALA HA H 4.266 0.010 1 541 47 47 ALA HB H 0.841 0.007 1 542 47 47 ALA C C 178.623 0.011 1 543 47 47 ALA CA C 52.534 0.040 1 544 47 47 ALA CB C 22.539 0.048 1 545 47 47 ALA N N 120.600 0.051 1 546 48 48 ASP H H 9.816 0.005 1 547 48 48 ASP HA H 4.463 0.008 1 548 48 48 ASP HB2 H 2.769 0.006 1 549 48 48 ASP HB3 H 2.769 0.006 1 550 48 48 ASP C C 176.512 0.011 1 551 48 48 ASP CA C 57.258 0.044 1 552 48 48 ASP CB C 41.475 0.014 1 553 48 48 ASP N N 122.237 0.050 1 554 49 49 TRP H H 6.935 0.003 1 555 49 49 TRP HA H 4.534 0.011 1 556 49 49 TRP HB2 H 3.668 0.006 2 557 49 49 TRP HB3 H 3.242 0.007 2 558 49 49 TRP HD1 H 7.476 0.005 1 559 49 49 TRP HE1 H 10.653 0.005 1 560 49 49 TRP HE3 H 7.508 0.008 1 561 49 49 TRP HH2 H 7.317 0.003 1 562 49 49 TRP HZ2 H 7.492 0.007 1 563 49 49 TRP HZ3 H 7.265 0.008 1 564 49 49 TRP C C 176.251 0.009 1 565 49 49 TRP CA C 55.371 0.052 1 566 49 49 TRP CB C 29.221 0.028 1 567 49 49 TRP CD1 C 128.284 0.021 1 568 49 49 TRP CE3 C 121.405 0.097 1 569 49 49 TRP CH2 C 125.139 0.031 1 570 49 49 TRP CZ2 C 115.183 0.035 1 571 49 49 TRP CZ3 C 121.632 0.019 1 572 49 49 TRP N N 112.276 0.036 1 573 49 49 TRP NE1 N 132.245 0.017 1 574 50 50 CYS H H 6.551 0.004 1 575 50 50 CYS HA H 4.318 0.004 1 576 50 50 CYS HB2 H 2.369 0.008 2 577 50 50 CYS HB3 H 1.181 0.013 2 578 50 50 CYS C C 175.871 0.000 1 579 50 50 CYS CA C 58.889 0.029 1 580 50 50 CYS CB C 27.234 0.043 1 581 50 50 CYS N N 122.745 0.046 1 582 51 51 GLY HA2 H 4.327 0.009 2 583 51 51 GLY HA3 H 3.959 0.006 2 584 51 51 GLY CA C 49.153 0.017 1 585 52 52 PRO HA H 4.462 0.012 1 586 52 52 PRO HB2 H 2.514 0.005 2 587 52 52 PRO HB3 H 1.864 0.008 2 588 52 52 PRO HD2 H 4.664 0.003 2 589 52 52 PRO HD3 H 3.727 0.011 2 590 52 52 PRO HG2 H 2.303 0.004 2 591 52 52 PRO HG3 H 2.114 0.009 2 592 52 52 PRO C C 178.960 0.000 1 593 52 52 PRO CA C 65.841 0.028 1 594 52 52 PRO CB C 32.556 0.025 1 595 52 52 PRO CD C 51.285 0.050 1 596 52 52 PRO CG C 28.015 0.015 1 597 53 53 CYS H H 7.807 0.008 1 598 53 53 CYS HA H 4.134 0.011 1 599 53 53 CYS HB2 H 3.610 0.005 2 600 53 53 CYS HB3 H 3.165 0.005 2 601 53 53 CYS C C 177.753 0.019 1 602 53 53 CYS CA C 63.844 0.074 1 603 53 53 CYS CB C 28.115 0.025 1 604 53 53 CYS N N 114.833 0.079 1 605 54 54 LYS H H 8.095 0.005 1 606 54 54 LYS HA H 4.128 0.010 1 607 54 54 LYS HB2 H 2.152 0.012 2 608 54 54 LYS HB3 H 1.958 0.013 2 609 54 54 LYS HD2 H 1.678 0.000 1 610 54 54 LYS HD3 H 1.678 0.000 1 611 54 54 LYS HE2 H 3.056 0.004 1 612 54 54 LYS HE3 H 3.056 0.004 1 613 54 54 LYS HG2 H 1.605 0.023 2 614 54 54 LYS HG3 H 1.559 0.014 2 615 54 54 LYS C C 178.868 0.016 1 616 54 54 LYS CA C 58.878 0.057 1 617 54 54 LYS CB C 31.968 0.036 1 618 54 54 LYS CD C 28.923 0.000 1 619 54 54 LYS CE C 42.091 0.000 1 620 54 54 LYS CG C 25.438 0.000 1 621 54 54 LYS N N 121.146 0.055 1 622 55 55 MET H H 7.603 0.007 1 623 55 55 MET HA H 4.338 0.009 1 624 55 55 MET HB2 H 2.281 0.008 1 625 55 55 MET HB3 H 2.282 0.008 1 626 55 55 MET HE H 2.106 0.001 1 627 55 55 MET HG2 H 2.731 0.002 2 628 55 55 MET HG3 H 2.610 0.003 2 629 55 55 MET C C 178.340 0.006 1 630 55 55 MET CA C 57.701 0.062 1 631 55 55 MET CB C 32.619 0.082 1 632 55 55 MET CE C 17.028 0.018 1 633 55 55 MET CG C 32.081 0.022 1 634 55 55 MET N N 116.356 0.039 1 635 56 56 VAL H H 7.259 0.005 1 636 56 56 VAL HA H 4.129 0.012 1 637 56 56 VAL HB H 2.284 0.007 1 638 56 56 VAL HG1 H 1.255 0.012 2 639 56 56 VAL HG2 H 1.163 0.010 2 640 56 56 VAL C C 176.894 0.012 1 641 56 56 VAL CA C 63.852 0.048 1 642 56 56 VAL CB C 32.924 0.046 1 643 56 56 VAL CG1 C 22.407 0.026 2 644 56 56 VAL CG2 C 21.964 0.006 2 645 56 56 VAL N N 113.931 0.042 1 646 57 57 ALA H H 7.360 0.005 1 647 57 57 ALA HA H 3.910 0.006 1 648 57 57 ALA HB H 1.460 0.005 1 649 57 57 ALA C C 176.198 0.000 1 650 57 57 ALA CA C 57.612 0.025 1 651 57 57 ALA CB C 15.474 0.012 1 652 57 57 ALA N N 122.783 0.070 1 653 58 58 PRO HA H 4.524 0.009 1 654 58 58 PRO HB2 H 1.978 0.007 2 655 58 58 PRO HB3 H 2.354 0.009 2 656 58 58 PRO HD2 H 3.859 0.007 2 657 58 58 PRO HD3 H 3.655 0.008 2 658 58 58 PRO HG2 H 2.088 0.013 1 659 58 58 PRO HG3 H 2.088 0.013 1 660 58 58 PRO C C 179.622 0.005 1 661 58 58 PRO CA C 65.590 0.030 1 662 58 58 PRO CB C 30.863 0.018 1 663 58 58 PRO CD C 50.668 0.034 1 664 58 58 PRO CG C 28.090 0.052 1 665 59 59 ILE H H 6.672 0.005 1 666 59 59 ILE HA H 3.690 0.010 1 667 59 59 ILE HB H 1.987 0.005 1 668 59 59 ILE HD1 H 1.153 0.006 1 669 59 59 ILE HG12 H 1.853 0.007 2 670 59 59 ILE HG13 H 1.161 0.005 2 671 59 59 ILE HG2 H 0.650 0.008 1 672 59 59 ILE C C 178.339 0.000 1 673 59 59 ILE CA C 64.736 0.063 1 674 59 59 ILE CB C 37.895 0.043 1 675 59 59 ILE CD1 C 14.324 0.010 1 676 59 59 ILE CG1 C 28.898 0.023 1 677 59 59 ILE CG2 C 17.610 0.017 1 678 59 59 ILE N N 118.402 0.046 1 679 60 60 LEU H H 7.600 0.016 1 680 60 60 LEU HA H 3.676 0.008 1 681 60 60 LEU HB2 H 1.885 0.008 2 682 60 60 LEU HB3 H 1.172 0.005 2 683 60 60 LEU HD1 H 0.646 0.005 2 684 60 60 LEU HD2 H 0.337 0.005 2 685 60 60 LEU HG H 1.434 0.005 1 686 60 60 LEU C C 178.295 0.016 1 687 60 60 LEU CA C 57.838 0.028 1 688 60 60 LEU CB C 40.302 0.016 1 689 60 60 LEU CD1 C 26.678 0.026 2 690 60 60 LEU CD2 C 22.042 0.018 2 691 60 60 LEU CG C 26.374 0.030 1 692 60 60 LEU N N 118.114 0.101 1 693 61 61 ASP H H 7.547 0.009 1 694 61 61 ASP HA H 4.295 0.015 1 695 61 61 ASP HB2 H 2.627 0.011 2 696 61 61 ASP HB3 H 2.795 0.005 2 697 61 61 ASP C C 179.489 0.044 1 698 61 61 ASP CA C 57.931 0.061 1 699 61 61 ASP CB C 40.415 0.037 1 700 61 61 ASP N N 118.023 0.105 1 701 62 62 GLU H H 7.612 0.006 1 702 62 62 GLU HA H 4.066 0.014 1 703 62 62 GLU HB2 H 2.249 0.008 2 704 62 62 GLU HB3 H 2.057 0.012 2 705 62 62 GLU HG2 H 2.597 0.001 1 706 62 62 GLU HG3 H 2.597 0.001 1 707 62 62 GLU C C 180.064 0.020 1 708 62 62 GLU CA C 59.597 0.071 1 709 62 62 GLU CB C 29.553 0.029 1 710 62 62 GLU CG C 36.547 0.008 1 711 62 62 GLU N N 119.833 0.080 1 712 63 63 LEU H H 8.529 0.007 1 713 63 63 LEU HA H 4.190 0.012 1 714 63 63 LEU HB2 H 1.754 0.008 2 715 63 63 LEU HB3 H 1.144 0.010 2 716 63 63 LEU HD1 H 0.493 0.008 2 717 63 63 LEU HD2 H 0.974 0.005 2 718 63 63 LEU HG H 1.895 0.004 1 719 63 63 LEU C C 178.355 0.007 1 720 63 63 LEU CA C 57.673 0.045 1 721 63 63 LEU CB C 42.260 0.045 1 722 63 63 LEU CD1 C 27.811 0.009 2 723 63 63 LEU CD2 C 23.045 0.017 2 724 63 63 LEU CG C 26.426 0.050 1 725 63 63 LEU N N 120.352 0.053 1 726 64 64 ALA H H 8.531 0.007 1 727 64 64 ALA HA H 3.872 0.010 1 728 64 64 ALA HB H 1.209 0.008 1 729 64 64 ALA C C 179.628 0.004 1 730 64 64 ALA CA C 54.477 0.021 1 731 64 64 ALA CB C 17.906 0.019 1 732 64 64 ALA N N 121.016 0.089 1 733 65 65 LYS H H 6.901 0.003 1 734 65 65 LYS HA H 4.197 0.012 1 735 65 65 LYS HB2 H 1.994 0.006 1 736 65 65 LYS HB3 H 1.994 0.006 1 737 65 65 LYS HD2 H 1.762 0.004 1 738 65 65 LYS HD3 H 1.762 0.004 1 739 65 65 LYS HE2 H 3.029 0.014 1 740 65 65 LYS HE3 H 3.029 0.014 1 741 65 65 LYS HG2 H 1.623 0.006 1 742 65 65 LYS HG3 H 1.623 0.006 1 743 65 65 LYS C C 179.432 0.033 1 744 65 65 LYS CA C 58.605 0.104 1 745 65 65 LYS CB C 32.817 0.029 1 746 65 65 LYS CD C 29.102 0.000 1 747 65 65 LYS CE C 42.040 0.000 1 748 65 65 LYS CG C 25.092 0.027 1 749 65 65 LYS N N 114.900 0.068 1 750 66 66 GLU H H 8.277 0.005 1 751 66 66 GLU HA H 3.872 0.008 1 752 66 66 GLU HB2 H 2.038 0.008 2 753 66 66 GLU HB3 H 1.821 0.004 2 754 66 66 GLU HG2 H 2.229 0.008 2 755 66 66 GLU HG3 H 1.763 0.004 2 756 66 66 GLU C C 178.164 0.006 1 757 66 66 GLU CA C 59.397 0.044 1 758 66 66 GLU CB C 30.047 0.044 1 759 66 66 GLU CG C 35.801 0.022 1 760 66 66 GLU N N 121.309 0.056 1 761 67 67 TYR H H 8.294 0.004 1 762 67 67 TYR HA H 4.592 0.007 1 763 67 67 TYR HB2 H 3.397 0.009 2 764 67 67 TYR HB3 H 2.602 0.007 2 765 67 67 TYR HD1 H 7.120 0.010 3 766 67 67 TYR HD2 H 7.120 0.010 3 767 67 67 TYR HE1 H 6.691 0.003 3 768 67 67 TYR HE2 H 6.691 0.003 3 769 67 67 TYR C C 174.905 0.014 1 770 67 67 TYR CA C 58.025 0.036 1 771 67 67 TYR CB C 38.071 0.030 1 772 67 67 TYR CD1 C 132.670 0.061 3 773 67 67 TYR CD2 C 132.670 0.061 3 774 67 67 TYR CE1 C 119.289 0.064 3 775 67 67 TYR CE2 C 119.289 0.064 3 776 67 67 TYR N N 113.292 0.036 1 777 68 68 ASP H H 6.914 0.010 1 778 68 68 ASP HA H 4.533 0.008 1 779 68 68 ASP HB2 H 3.180 0.008 2 780 68 68 ASP HB3 H 2.663 0.006 2 781 68 68 ASP C C 177.624 0.001 1 782 68 68 ASP CA C 57.028 0.055 1 783 68 68 ASP CB C 41.831 0.017 1 784 68 68 ASP N N 122.548 0.078 1 785 69 69 GLY H H 9.241 0.006 1 786 69 69 GLY HA2 H 3.719 0.006 2 787 69 69 GLY HA3 H 4.436 0.010 2 788 69 69 GLY C C 174.056 0.011 1 789 69 69 GLY CA C 45.778 0.058 1 790 69 69 GLY N N 117.298 0.062 1 791 70 70 GLN H H 8.614 0.006 1 792 70 70 GLN HA H 4.609 0.009 1 793 70 70 GLN HB2 H 2.371 0.000 1 794 70 70 GLN HB3 H 2.371 0.000 1 795 70 70 GLN HE21 H 7.789 0.008 1 796 70 70 GLN HE22 H 6.826 0.012 1 797 70 70 GLN HG2 H 2.280 0.007 1 798 70 70 GLN HG3 H 2.280 0.007 1 799 70 70 GLN C C 175.976 0.010 1 800 70 70 GLN CA C 57.384 0.048 1 801 70 70 GLN CB C 32.435 0.061 1 802 70 70 GLN CG C 34.800 0.010 1 803 70 70 GLN N N 117.726 0.063 1 804 70 70 GLN NE2 N 111.797 0.053 1 805 71 71 ILE H H 7.646 0.012 1 806 71 71 ILE HA H 5.066 0.010 1 807 71 71 ILE HB H 1.702 0.007 1 808 71 71 ILE HD1 H 0.449 0.005 1 809 71 71 ILE HG12 H 1.001 0.007 1 810 71 71 ILE HG13 H 1.001 0.007 1 811 71 71 ILE HG2 H 0.729 0.010 1 812 71 71 ILE C C 174.295 0.015 1 813 71 71 ILE CA C 58.174 0.041 1 814 71 71 ILE CB C 41.734 0.046 1 815 71 71 ILE CD1 C 14.060 0.018 1 816 71 71 ILE CG1 C 25.155 0.034 1 817 71 71 ILE CG2 C 17.706 0.065 1 818 71 71 ILE N N 108.904 0.113 1 819 72 72 VAL H H 8.600 0.008 1 820 72 72 VAL HA H 4.461 0.011 1 821 72 72 VAL HB H 1.625 0.005 1 822 72 72 VAL HG1 H 0.694 0.007 2 823 72 72 VAL HG2 H 0.697 0.005 2 824 72 72 VAL C C 172.659 0.007 1 825 72 72 VAL CA C 59.974 0.039 1 826 72 72 VAL CB C 34.712 0.049 1 827 72 72 VAL CG1 C 20.733 0.051 2 828 72 72 VAL CG2 C 20.744 0.055 2 829 72 72 VAL N N 121.601 0.075 1 830 73 73 ILE H H 8.688 0.007 1 831 73 73 ILE HA H 4.638 0.011 1 832 73 73 ILE HB H 1.613 0.009 1 833 73 73 ILE HD1 H 0.626 0.006 1 834 73 73 ILE HG12 H 0.722 0.009 2 835 73 73 ILE HG13 H 1.469 0.009 2 836 73 73 ILE HG2 H 0.710 0.008 1 837 73 73 ILE C C 173.409 0.022 1 838 73 73 ILE CA C 60.549 0.044 1 839 73 73 ILE CB C 38.471 0.048 1 840 73 73 ILE CD1 C 13.723 0.006 1 841 73 73 ILE CG1 C 27.110 0.056 1 842 73 73 ILE CG2 C 18.484 0.016 1 843 73 73 ILE N N 124.261 0.029 1 844 74 74 TYR H H 9.249 0.006 1 845 74 74 TYR HA H 6.111 0.009 1 846 74 74 TYR HB2 H 2.939 0.006 2 847 74 74 TYR HB3 H 2.750 0.011 2 848 74 74 TYR HD1 H 6.982 0.008 3 849 74 74 TYR HD2 H 6.982 0.008 3 850 74 74 TYR HE1 H 6.589 0.003 3 851 74 74 TYR HE2 H 6.589 0.003 3 852 74 74 TYR C C 175.771 0.027 1 853 74 74 TYR CA C 55.025 0.028 1 854 74 74 TYR CB C 43.439 0.031 1 855 74 74 TYR CD1 C 133.019 0.047 3 856 74 74 TYR CD2 C 133.019 0.047 3 857 74 74 TYR CE1 C 117.636 0.020 3 858 74 74 TYR CE2 C 117.636 0.020 3 859 74 74 TYR N N 124.644 0.082 1 860 75 75 LYS H H 8.747 0.023 1 861 75 75 LYS HA H 5.242 0.010 1 862 75 75 LYS HB2 H 1.617 0.007 2 863 75 75 LYS HB3 H 1.298 0.005 2 864 75 75 LYS HD2 H 1.241 0.010 2 865 75 75 LYS HD3 H 1.084 0.005 2 866 75 75 LYS HE2 H 2.321 0.007 1 867 75 75 LYS HE3 H 2.321 0.007 1 868 75 75 LYS HG2 H 1.178 0.006 1 869 75 75 LYS HG3 H 1.178 0.006 1 870 75 75 LYS C C 174.180 0.031 1 871 75 75 LYS CA C 54.422 0.020 1 872 75 75 LYS CB C 35.836 0.035 1 873 75 75 LYS CD C 29.255 0.019 1 874 75 75 LYS CE C 41.344 0.028 1 875 75 75 LYS CG C 24.734 0.026 1 876 75 75 LYS N N 118.423 0.070 1 877 76 76 VAL H H 8.943 0.007 1 878 76 76 VAL HA H 4.329 0.008 1 879 76 76 VAL HB H 1.387 0.009 1 880 76 76 VAL HG1 H 0.795 0.009 2 881 76 76 VAL HG2 H 0.548 0.005 2 882 76 76 VAL C C 172.952 0.011 1 883 76 76 VAL CA C 61.069 0.050 1 884 76 76 VAL CB C 35.648 0.063 1 885 76 76 VAL CG1 C 21.978 0.044 2 886 76 76 VAL CG2 C 21.160 0.010 2 887 76 76 VAL N N 120.918 0.038 1 888 77 77 ASP H H 9.037 0.006 1 889 77 77 ASP HA H 3.711 0.004 1 890 77 77 ASP HB2 H 2.971 0.008 2 891 77 77 ASP HB3 H 2.734 0.008 2 892 77 77 ASP C C 177.640 0.000 1 893 77 77 ASP CA C 52.326 0.042 1 894 77 77 ASP CB C 40.159 0.039 1 895 77 77 ASP N N 128.051 0.060 1 896 78 78 THR H H 9.129 0.020 1 897 78 78 THR HA H 3.687 0.011 1 898 78 78 THR HB H 4.206 0.002 1 899 78 78 THR HG2 H 1.411 0.008 1 900 78 78 THR C C 175.434 0.000 1 901 78 78 THR CA C 64.986 0.067 1 902 78 78 THR CB C 68.437 0.039 1 903 78 78 THR CG2 C 23.875 0.007 1 904 78 78 THR N N 118.512 0.075 1 905 79 79 GLU H H 8.254 0.007 1 906 79 79 GLU HA H 4.342 0.013 1 907 79 79 GLU HB2 H 2.261 0.012 1 908 79 79 GLU HB3 H 2.263 0.011 1 909 79 79 GLU HG2 H 2.604 0.006 2 910 79 79 GLU HG3 H 2.358 0.007 2 911 79 79 GLU C C 178.113 0.012 1 912 79 79 GLU CA C 58.013 0.141 1 913 79 79 GLU CB C 30.084 0.054 1 914 79 79 GLU CG C 37.289 0.038 1 915 79 79 GLU N N 119.534 0.065 1 916 80 80 LYS H H 7.041 0.004 1 917 80 80 LYS HA H 4.475 0.006 1 918 80 80 LYS HB2 H 2.085 0.004 2 919 80 80 LYS HB3 H 1.840 0.010 2 920 80 80 LYS HD2 H 1.828 0.007 1 921 80 80 LYS HD3 H 1.828 0.007 1 922 80 80 LYS HE2 H 3.139 0.007 2 923 80 80 LYS HE3 H 3.127 0.011 2 924 80 80 LYS HG2 H 1.598 0.005 2 925 80 80 LYS HG3 H 1.525 0.008 2 926 80 80 LYS C C 177.890 0.021 1 927 80 80 LYS CA C 56.954 0.035 1 928 80 80 LYS CB C 34.733 0.020 1 929 80 80 LYS CD C 28.818 0.000 1 930 80 80 LYS CE C 41.462 0.005 1 931 80 80 LYS CG C 25.448 0.002 1 932 80 80 LYS N N 117.784 0.040 1 933 81 81 GLU H H 8.439 0.011 1 934 81 81 GLU HA H 4.974 0.009 1 935 81 81 GLU HB2 H 2.149 0.008 2 936 81 81 GLU HB3 H 1.801 0.007 2 937 81 81 GLU HG2 H 2.582 0.008 2 938 81 81 GLU HG3 H 2.436 0.005 2 939 81 81 GLU C C 176.791 0.018 1 940 81 81 GLU CA C 53.183 0.039 1 941 81 81 GLU CB C 27.014 0.027 1 942 81 81 GLU CG C 34.714 0.020 1 943 81 81 GLU N N 120.690 0.104 1 944 82 82 GLN H H 7.851 0.004 1 945 82 82 GLN HA H 4.059 0.012 1 946 82 82 GLN HB2 H 2.118 0.014 2 947 82 82 GLN HB3 H 2.105 0.013 2 948 82 82 GLN HE21 H 7.642 0.004 1 949 82 82 GLN HE22 H 6.845 0.005 1 950 82 82 GLN HG2 H 2.502 0.009 2 951 82 82 GLN HG3 H 2.498 0.009 2 952 82 82 GLN C C 180.035 0.003 1 953 82 82 GLN CA C 59.535 0.031 1 954 82 82 GLN CB C 28.480 0.026 1 955 82 82 GLN CG C 34.281 0.007 1 956 82 82 GLN N N 119.711 0.059 1 957 82 82 GLN NE2 N 111.889 0.038 1 958 83 83 GLU H H 8.694 0.012 1 959 83 83 GLU HA H 4.139 0.008 1 960 83 83 GLU HB2 H 2.124 0.012 2 961 83 83 GLU HB3 H 2.119 0.011 2 962 83 83 GLU HG2 H 2.451 0.007 2 963 83 83 GLU HG3 H 2.342 0.002 2 964 83 83 GLU C C 179.735 0.015 1 965 83 83 GLU CA C 59.626 0.044 1 966 83 83 GLU CB C 29.240 0.032 1 967 83 83 GLU CG C 37.030 0.010 1 968 83 83 GLU N N 120.076 0.037 1 969 84 84 LEU H H 8.173 0.005 1 970 84 84 LEU HA H 4.010 0.011 1 971 84 84 LEU HB2 H 1.789 0.009 2 972 84 84 LEU HB3 H 1.717 0.011 2 973 84 84 LEU HD1 H 0.635 0.007 2 974 84 84 LEU HD2 H 0.635 0.007 2 975 84 84 LEU HG H 1.624 0.004 1 976 84 84 LEU C C 177.418 0.001 1 977 84 84 LEU CA C 57.972 0.046 1 978 84 84 LEU CB C 42.361 0.035 1 979 84 84 LEU CD1 C 24.596 0.087 2 980 84 84 LEU CD2 C 24.575 0.080 2 981 84 84 LEU CG C 27.355 0.042 1 982 84 84 LEU N N 121.131 0.048 1 983 85 85 ALA H H 7.977 0.006 1 984 85 85 ALA HA H 3.873 0.008 1 985 85 85 ALA HB H 1.451 0.007 1 986 85 85 ALA C C 180.276 0.012 1 987 85 85 ALA CA C 55.254 0.043 1 988 85 85 ALA CB C 17.990 0.022 1 989 85 85 ALA N N 118.714 0.048 1 990 86 86 GLY H H 8.365 0.005 1 991 86 86 GLY HA2 H 3.886 0.012 1 992 86 86 GLY HA3 H 3.886 0.012 1 993 86 86 GLY C C 177.225 0.008 1 994 86 86 GLY CA C 46.733 0.068 1 995 86 86 GLY N N 104.861 0.030 1 996 87 87 ALA H H 7.819 0.004 1 997 87 87 ALA HA H 3.847 0.008 1 998 87 87 ALA HB H 0.671 0.006 1 999 87 87 ALA C C 178.467 0.011 1 1000 87 87 ALA CA C 54.269 0.050 1 1001 87 87 ALA CB C 17.097 0.045 1 1002 87 87 ALA N N 125.109 0.069 1 1003 88 88 PHE H H 7.098 0.006 1 1004 88 88 PHE HA H 4.293 0.010 1 1005 88 88 PHE HB2 H 3.084 0.009 2 1006 88 88 PHE HB3 H 2.310 0.007 2 1007 88 88 PHE HD1 H 7.368 0.011 3 1008 88 88 PHE HD2 H 7.368 0.011 3 1009 88 88 PHE HE1 H 7.408 0.015 3 1010 88 88 PHE HE2 H 7.408 0.015 3 1011 88 88 PHE HZ H 7.786 0.007 1 1012 88 88 PHE C C 175.242 0.012 1 1013 88 88 PHE CA C 57.954 0.040 1 1014 88 88 PHE CB C 40.153 0.017 1 1015 88 88 PHE CD1 C 131.975 0.065 3 1016 88 88 PHE CD2 C 131.975 0.065 3 1017 88 88 PHE CE1 C 131.316 0.051 3 1018 88 88 PHE CE2 C 131.316 0.051 3 1019 88 88 PHE CZ C 128.404 0.003 1 1020 88 88 PHE N N 113.009 0.032 1 1021 89 89 GLY H H 7.671 0.004 1 1022 89 89 GLY HA2 H 3.772 0.012 1 1023 89 89 GLY HA3 H 3.772 0.012 1 1024 89 89 GLY C C 175.112 0.002 1 1025 89 89 GLY CA C 46.888 0.071 1 1026 89 89 GLY N N 109.183 0.043 1 1027 90 90 ILE H H 7.578 0.004 1 1028 90 90 ILE HA H 3.726 0.007 1 1029 90 90 ILE HB H 1.739 0.004 1 1030 90 90 ILE HD1 H 0.035 0.003 1 1031 90 90 ILE HG12 H 1.239 0.007 2 1032 90 90 ILE HG13 H 0.695 0.006 2 1033 90 90 ILE HG2 H 0.734 0.007 1 1034 90 90 ILE C C 176.653 0.017 1 1035 90 90 ILE CA C 60.870 0.049 1 1036 90 90 ILE CB C 35.738 0.070 1 1037 90 90 ILE CD1 C 10.061 0.008 1 1038 90 90 ILE CG1 C 27.391 0.030 1 1039 90 90 ILE CG2 C 17.677 0.070 1 1040 90 90 ILE N N 117.787 0.042 1 1041 91 91 ARG H H 8.859 0.009 1 1042 91 91 ARG HA H 4.504 0.011 1 1043 91 91 ARG HB2 H 1.972 0.008 2 1044 91 91 ARG HB3 H 1.721 0.005 2 1045 91 91 ARG HD2 H 3.183 0.005 1 1046 91 91 ARG HD3 H 3.183 0.005 1 1047 91 91 ARG HG2 H 1.621 0.006 1 1048 91 91 ARG HG3 H 1.621 0.006 1 1049 91 91 ARG C C 175.549 0.016 1 1050 91 91 ARG CA C 55.784 0.048 1 1051 91 91 ARG CB C 32.108 0.051 1 1052 91 91 ARG CD C 43.028 0.006 1 1053 91 91 ARG CG C 26.972 0.019 1 1054 91 91 ARG N N 128.212 0.055 1 1055 92 92 SER H H 7.788 0.014 1 1056 92 92 SER HA H 4.682 0.011 1 1057 92 92 SER HB2 H 3.715 0.008 1 1058 92 92 SER HB3 H 3.715 0.008 1 1059 92 92 SER C C 172.045 0.005 1 1060 92 92 SER CA C 57.558 0.064 1 1061 92 92 SER CB C 64.572 0.057 1 1062 92 92 SER N N 115.020 0.116 1 1063 93 93 ILE H H 8.235 0.010 1 1064 93 93 ILE HA H 4.689 0.004 1 1065 93 93 ILE HB H 1.749 0.002 1 1066 93 93 ILE HD1 H 0.589 0.005 1 1067 93 93 ILE HG12 H 1.540 0.004 2 1068 93 93 ILE HG13 H 1.202 0.006 2 1069 93 93 ILE HG2 H 0.780 0.003 1 1070 93 93 ILE C C 173.402 0.000 1 1071 93 93 ILE CA C 57.565 0.045 1 1072 93 93 ILE CB C 40.745 0.038 1 1073 93 93 ILE CD1 C 14.818 0.008 1 1074 93 93 ILE CG1 C 25.237 0.036 1 1075 93 93 ILE CG2 C 19.064 0.018 1 1076 93 93 ILE N N 118.277 0.113 1 1077 94 94 PRO HA H 5.082 0.012 1 1078 94 94 PRO HB2 H 1.998 0.008 2 1079 94 94 PRO HB3 H 2.841 0.008 2 1080 94 94 PRO HD2 H 3.620 0.007 1 1081 94 94 PRO HD3 H 3.620 0.006 1 1082 94 94 PRO HG2 H 1.885 0.006 2 1083 94 94 PRO HG3 H 1.767 0.010 2 1084 94 94 PRO C C 177.384 0.000 1 1085 94 94 PRO CA C 63.174 0.024 1 1086 94 94 PRO CB C 34.810 0.025 1 1087 94 94 PRO CD C 51.036 0.064 1 1088 94 94 PRO CG C 24.680 0.024 1 1089 95 95 SER H H 8.607 0.006 1 1090 95 95 SER HA H 5.342 0.009 1 1091 95 95 SER HB2 H 4.257 0.008 2 1092 95 95 SER HB3 H 3.875 0.007 2 1093 95 95 SER C C 171.643 0.003 1 1094 95 95 SER CA C 60.035 0.037 1 1095 95 95 SER CB C 67.165 0.020 1 1096 95 95 SER N N 120.870 0.062 1 1097 96 96 ILE H H 9.373 0.007 1 1098 96 96 ILE HA H 5.149 0.007 1 1099 96 96 ILE HB H 1.844 0.009 1 1100 96 96 ILE HD1 H 0.954 0.006 1 1101 96 96 ILE HG12 H 1.508 0.008 2 1102 96 96 ILE HG13 H 1.363 0.007 2 1103 96 96 ILE HG2 H 0.353 0.006 1 1104 96 96 ILE C C 173.631 0.023 1 1105 96 96 ILE CA C 59.185 0.029 1 1106 96 96 ILE CB C 39.791 0.044 1 1107 96 96 ILE CD1 C 13.270 0.012 1 1108 96 96 ILE CG1 C 27.556 0.032 1 1109 96 96 ILE CG2 C 20.292 0.031 1 1110 96 96 ILE N N 125.784 0.040 1 1111 97 97 LEU H H 9.412 0.008 1 1112 97 97 LEU HA H 5.145 0.009 1 1113 97 97 LEU HB2 H 1.985 0.009 2 1114 97 97 LEU HB3 H 1.539 0.008 2 1115 97 97 LEU HD1 H 0.886 0.008 2 1116 97 97 LEU HD2 H 0.831 0.007 2 1117 97 97 LEU HG H 1.483 0.007 1 1118 97 97 LEU C C 175.266 0.006 1 1119 97 97 LEU CA C 53.571 0.044 1 1120 97 97 LEU CB C 46.344 0.023 1 1121 97 97 LEU CD1 C 26.340 0.025 2 1122 97 97 LEU CD2 C 23.649 0.026 2 1123 97 97 LEU CG C 27.294 0.000 1 1124 97 97 LEU N N 129.182 0.037 1 1125 98 98 PHE H H 9.544 0.008 1 1126 98 98 PHE HA H 4.884 0.009 1 1127 98 98 PHE HB2 H 3.343 0.008 2 1128 98 98 PHE HB3 H 3.008 0.009 2 1129 98 98 PHE HD1 H 7.200 0.008 3 1130 98 98 PHE HD2 H 7.200 0.008 3 1131 98 98 PHE HE1 H 7.342 0.015 3 1132 98 98 PHE HE2 H 7.342 0.015 3 1133 98 98 PHE HZ H 6.942 0.006 1 1134 98 98 PHE C C 174.681 0.008 1 1135 98 98 PHE CA C 57.907 0.037 1 1136 98 98 PHE CB C 40.516 0.023 1 1137 98 98 PHE CD1 C 132.005 0.033 3 1138 98 98 PHE CD2 C 132.005 0.033 3 1139 98 98 PHE CE1 C 131.922 0.038 3 1140 98 98 PHE CE2 C 131.922 0.038 3 1141 98 98 PHE CZ C 128.910 0.025 1 1142 98 98 PHE N N 125.352 0.083 1 1143 99 99 ILE H H 9.527 0.007 1 1144 99 99 ILE HA H 4.393 0.004 1 1145 99 99 ILE HB H 1.702 0.009 1 1146 99 99 ILE HD1 H 0.967 0.004 1 1147 99 99 ILE HG2 H 0.391 0.006 1 1148 99 99 ILE C C 172.258 0.000 1 1149 99 99 ILE CA C 58.761 0.019 1 1150 99 99 ILE CB C 40.353 0.060 1 1151 99 99 ILE CD1 C 16.244 0.017 1 1152 99 99 ILE CG2 C 17.342 0.015 1 1153 99 99 ILE N N 125.043 0.043 1 1154 100 100 PRO HA H 4.548 0.010 1 1155 100 100 PRO HB2 H 2.002 0.012 2 1156 100 100 PRO HB3 H 1.432 0.007 2 1157 100 100 PRO HD2 H 3.743 0.008 2 1158 100 100 PRO HD3 H 3.344 0.005 2 1159 100 100 PRO HG2 H 1.546 0.007 2 1160 100 100 PRO HG3 H 1.445 0.006 2 1161 100 100 PRO C C 175.170 0.011 1 1162 100 100 PRO CA C 61.350 0.049 1 1163 100 100 PRO CB C 32.102 0.037 1 1164 100 100 PRO CD C 50.353 0.031 1 1165 100 100 PRO CG C 25.558 0.004 1 1166 101 101 MET H H 8.748 0.008 1 1167 101 101 MET HA H 4.591 0.013 1 1168 101 101 MET HB2 H 2.209 0.008 2 1169 101 101 MET HB3 H 2.044 0.000 2 1170 101 101 MET HE H 2.098 0.005 1 1171 101 101 MET HG2 H 2.920 0.006 2 1172 101 101 MET HG3 H 2.394 0.006 2 1173 101 101 MET C C 177.420 0.016 1 1174 101 101 MET CA C 56.036 0.038 1 1175 101 101 MET CB C 30.256 0.057 1 1176 101 101 MET CE C 15.114 0.004 1 1177 101 101 MET CG C 32.026 0.031 1 1178 101 101 MET N N 114.638 0.067 1 1179 102 102 GLU H H 7.654 0.004 1 1180 102 102 GLU HA H 4.670 0.007 1 1181 102 102 GLU HB2 H 2.028 0.010 2 1182 102 102 GLU HB3 H 1.934 0.011 2 1183 102 102 GLU HG2 H 2.241 0.007 1 1184 102 102 GLU HG3 H 2.241 0.007 1 1185 102 102 GLU C C 175.408 0.012 1 1186 102 102 GLU CA C 55.359 0.060 1 1187 102 102 GLU CB C 32.472 0.017 1 1188 102 102 GLU CG C 36.301 0.000 1 1189 102 102 GLU N N 115.593 0.030 1 1190 103 103 GLY H H 8.486 0.004 1 1191 103 103 GLY HA2 H 3.866 0.006 2 1192 103 103 GLY HA3 H 4.364 0.011 2 1193 103 103 GLY C C 172.865 0.012 1 1194 103 103 GLY CA C 43.548 0.060 1 1195 103 103 GLY N N 110.624 0.029 1 1196 104 104 LYS H H 8.113 0.005 1 1197 104 104 LYS HA H 4.079 0.005 1 1198 104 104 LYS HB2 H 1.727 0.007 1 1199 104 104 LYS HB3 H 1.726 0.007 1 1200 104 104 LYS HD2 H 1.760 0.002 1 1201 104 104 LYS HD3 H 1.754 0.008 1 1202 104 104 LYS HE2 H 3.106 0.004 1 1203 104 104 LYS HE3 H 3.106 0.004 1 1204 104 104 LYS HG2 H 1.543 0.005 1 1205 104 104 LYS HG3 H 1.543 0.005 1 1206 104 104 LYS C C 174.526 0.000 1 1207 104 104 LYS CA C 54.457 0.026 1 1208 104 104 LYS CB C 32.137 0.033 1 1209 104 104 LYS CD C 29.245 0.000 1 1210 104 104 LYS CE C 42.005 0.000 1 1211 104 104 LYS CG C 25.411 0.000 1 1212 104 104 LYS N N 118.915 0.041 1 1213 105 105 PRO HA H 4.829 0.009 1 1214 105 105 PRO HB2 H 1.635 0.008 2 1215 105 105 PRO HB3 H 1.513 0.006 2 1216 105 105 PRO HD2 H 2.759 0.006 2 1217 105 105 PRO HD3 H 1.932 0.007 2 1218 105 105 PRO HG2 H 0.803 0.009 2 1219 105 105 PRO HG3 H 0.125 0.008 2 1220 105 105 PRO C C 175.756 0.024 1 1221 105 105 PRO CA C 62.253 0.014 1 1222 105 105 PRO CB C 34.104 0.040 1 1223 105 105 PRO CD C 48.758 0.027 1 1224 105 105 PRO CG C 25.887 0.029 1 1225 106 106 GLU H H 8.497 0.005 1 1226 106 106 GLU HA H 4.595 0.007 1 1227 106 106 GLU HB2 H 1.760 0.011 2 1228 106 106 GLU HB3 H 1.471 0.006 2 1229 106 106 GLU HG2 H 1.900 0.008 2 1230 106 106 GLU HG3 H 1.827 0.005 2 1231 106 106 GLU C C 174.435 0.018 1 1232 106 106 GLU CA C 54.917 0.051 1 1233 106 106 GLU CB C 33.370 0.029 1 1234 106 106 GLU CG C 35.661 0.010 1 1235 106 106 GLU N N 118.848 0.080 1 1236 107 107 MET H H 8.826 0.006 1 1237 107 107 MET HA H 5.485 0.008 1 1238 107 107 MET HB2 H 2.161 0.008 2 1239 107 107 MET HB3 H 1.815 0.005 2 1240 107 107 MET HE H 1.983 0.003 1 1241 107 107 MET HG2 H 2.500 0.006 2 1242 107 107 MET HG3 H 2.290 0.004 2 1243 107 107 MET C C 175.214 0.010 1 1244 107 107 MET CA C 53.927 0.038 1 1245 107 107 MET CB C 35.404 0.022 1 1246 107 107 MET CE C 17.978 0.006 1 1247 107 107 MET CG C 31.999 0.016 1 1248 107 107 MET N N 125.320 0.078 1 1249 108 108 ALA H H 9.792 0.006 1 1250 108 108 ALA HA H 4.809 0.008 1 1251 108 108 ALA HB H 1.497 0.007 1 1252 108 108 ALA C C 176.261 0.025 1 1253 108 108 ALA CA C 50.774 0.074 1 1254 108 108 ALA CB C 22.019 0.017 1 1255 108 108 ALA N N 132.638 0.121 1 1256 109 109 GLN H H 8.634 0.005 1 1257 109 109 GLN HA H 4.967 0.011 1 1258 109 109 GLN HB2 H 2.081 0.006 2 1259 109 109 GLN HB3 H 1.969 0.010 2 1260 109 109 GLN HE21 H 7.414 0.012 1 1261 109 109 GLN HE22 H 6.837 0.003 1 1262 109 109 GLN HG2 H 2.325 0.011 2 1263 109 109 GLN HG3 H 2.320 0.010 2 1264 109 109 GLN C C 176.157 0.023 1 1265 109 109 GLN CA C 55.349 0.061 1 1266 109 109 GLN CB C 31.218 0.021 1 1267 109 109 GLN CG C 34.377 0.003 1 1268 109 109 GLN N N 120.503 0.039 1 1269 109 109 GLN NE2 N 111.635 0.112 1 1270 110 110 GLY H H 7.992 0.005 1 1271 110 110 GLY HA2 H 3.645 0.008 2 1272 110 110 GLY HA3 H 4.373 0.010 2 1273 110 110 GLY C C 172.111 0.010 1 1274 110 110 GLY CA C 43.978 0.053 1 1275 110 110 GLY N N 110.217 0.046 1 1276 111 111 ALA H H 8.321 0.008 1 1277 111 111 ALA HA H 4.074 0.009 1 1278 111 111 ALA HB H 1.415 0.007 1 1279 111 111 ALA C C 176.465 0.015 1 1280 111 111 ALA CA C 52.302 0.035 1 1281 111 111 ALA CB C 19.051 0.011 1 1282 111 111 ALA N N 118.978 0.063 1 1283 112 112 MET H H 6.803 0.004 1 1284 112 112 MET HA H 4.813 0.005 1 1285 112 112 MET HB2 H 1.821 0.008 2 1286 112 112 MET HB3 H 1.629 0.004 2 1287 112 112 MET HE H 1.448 0.006 1 1288 112 112 MET HG2 H 2.013 0.010 1 1289 112 112 MET HG3 H 2.012 0.009 1 1290 112 112 MET C C 172.766 0.000 1 1291 112 112 MET CA C 53.397 0.030 1 1292 112 112 MET CB C 34.475 0.072 1 1293 112 112 MET CE C 16.200 0.006 1 1294 112 112 MET CG C 31.347 0.066 1 1295 112 112 MET N N 118.023 0.049 1 1296 113 113 PRO HA H 4.758 0.009 1 1297 113 113 PRO HB2 H 2.520 0.005 2 1298 113 113 PRO HB3 H 2.173 0.010 2 1299 113 113 PRO HD2 H 3.827 0.005 2 1300 113 113 PRO HD3 H 3.659 0.008 2 1301 113 113 PRO HG2 H 2.139 0.006 2 1302 113 113 PRO HG3 H 2.035 0.004 2 1303 113 113 PRO C C 178.005 0.000 1 1304 113 113 PRO CA C 61.897 0.017 1 1305 113 113 PRO CB C 32.674 0.037 1 1306 113 113 PRO CD C 50.425 0.030 1 1307 113 113 PRO CG C 27.626 0.019 1 1308 114 114 LYS H H 9.500 0.006 1 1309 114 114 LYS HA H 4.083 0.007 1 1310 114 114 LYS HB2 H 2.024 0.007 2 1311 114 114 LYS HB3 H 1.927 0.000 2 1312 114 114 LYS HD2 H 1.821 0.006 1 1313 114 114 LYS HD3 H 1.822 0.006 1 1314 114 114 LYS HE2 H 2.949 0.008 2 1315 114 114 LYS HE3 H 2.784 0.005 2 1316 114 114 LYS HG2 H 1.590 0.008 2 1317 114 114 LYS HG3 H 1.253 0.006 2 1318 114 114 LYS C C 178.461 0.036 1 1319 114 114 LYS CA C 61.735 0.030 1 1320 114 114 LYS CB C 32.453 0.078 1 1321 114 114 LYS CD C 29.829 0.000 1 1322 114 114 LYS CE C 42.112 0.011 1 1323 114 114 LYS CG C 26.190 0.033 1 1324 114 114 LYS N N 123.780 0.043 1 1325 115 115 ALA H H 9.161 0.005 1 1326 115 115 ALA HA H 4.183 0.011 1 1327 115 115 ALA HB H 1.512 0.008 1 1328 115 115 ALA C C 180.970 0.001 1 1329 115 115 ALA CA C 55.596 0.042 1 1330 115 115 ALA CB C 18.535 0.049 1 1331 115 115 ALA N N 118.171 0.040 1 1332 116 116 SER H H 7.425 0.005 1 1333 116 116 SER HA H 4.346 0.010 1 1334 116 116 SER HB2 H 3.946 0.008 2 1335 116 116 SER HB3 H 3.848 0.004 2 1336 116 116 SER C C 177.422 0.000 1 1337 116 116 SER CA C 61.799 0.073 1 1338 116 116 SER CB C 62.700 0.034 1 1339 116 116 SER N N 113.825 0.049 1 1340 117 117 PHE H H 7.803 0.006 1 1341 117 117 PHE HA H 4.153 0.008 1 1342 117 117 PHE HB2 H 3.390 0.010 2 1343 117 117 PHE HB3 H 2.840 0.008 2 1344 117 117 PHE HD1 H 7.208 0.009 3 1345 117 117 PHE HD2 H 7.208 0.009 3 1346 117 117 PHE HE1 H 7.109 0.009 3 1347 117 117 PHE HE2 H 7.109 0.009 3 1348 117 117 PHE HZ H 6.878 0.006 1 1349 117 117 PHE C C 177.964 0.014 1 1350 117 117 PHE CA C 63.258 0.036 1 1351 117 117 PHE CB C 40.912 0.048 1 1352 117 117 PHE CD1 C 131.900 0.041 3 1353 117 117 PHE CD2 C 131.900 0.041 3 1354 117 117 PHE CE1 C 130.917 0.032 3 1355 117 117 PHE CE2 C 130.917 0.032 3 1356 117 117 PHE CZ C 129.062 0.089 1 1357 117 117 PHE N N 121.889 0.056 1 1358 118 118 LYS H H 8.599 0.010 1 1359 118 118 LYS HA H 3.870 0.009 1 1360 118 118 LYS HB2 H 1.994 0.007 2 1361 118 118 LYS HB3 H 1.817 0.008 2 1362 118 118 LYS HD2 H 1.806 0.008 1 1363 118 118 LYS HD3 H 1.806 0.008 1 1364 118 118 LYS HE2 H 3.073 0.004 1 1365 118 118 LYS HE3 H 3.073 0.004 1 1366 118 118 LYS HG2 H 1.543 0.006 1 1367 118 118 LYS HG3 H 1.543 0.006 1 1368 118 118 LYS C C 176.872 0.015 1 1369 118 118 LYS CA C 60.524 0.038 1 1370 118 118 LYS CB C 31.708 0.031 1 1371 118 118 LYS CD C 29.160 0.000 1 1372 118 118 LYS CE C 41.998 0.000 1 1373 118 118 LYS CG C 25.844 0.000 1 1374 118 118 LYS N N 117.411 0.122 1 1375 119 119 LYS H H 7.544 0.005 1 1376 119 119 LYS HA H 4.093 0.009 1 1377 119 119 LYS HB2 H 1.832 0.009 1 1378 119 119 LYS HB3 H 1.832 0.009 1 1379 119 119 LYS HD2 H 1.655 0.004 1 1380 119 119 LYS HD3 H 1.658 0.006 1 1381 119 119 LYS HE2 H 3.003 0.003 1 1382 119 119 LYS HE3 H 3.003 0.003 1 1383 119 119 LYS HG2 H 1.475 0.000 2 1384 119 119 LYS HG3 H 1.295 0.009 2 1385 119 119 LYS C C 177.816 0.006 1 1386 119 119 LYS CA C 59.781 0.073 1 1387 119 119 LYS CB C 32.808 0.052 1 1388 119 119 LYS CD C 29.468 0.000 1 1389 119 119 LYS CE C 42.052 0.000 1 1390 119 119 LYS CG C 24.710 0.007 1 1391 119 119 LYS N N 118.221 0.046 1 1392 120 120 ALA H H 7.153 0.007 1 1393 120 120 ALA HA H 4.010 0.010 1 1394 120 120 ALA HB H 0.797 0.007 1 1395 120 120 ALA C C 180.789 0.006 1 1396 120 120 ALA CA C 54.774 0.032 1 1397 120 120 ALA CB C 18.244 0.020 1 1398 120 120 ALA N N 119.675 0.057 1 1399 121 121 ILE H H 8.620 0.006 1 1400 121 121 ILE HA H 3.402 0.009 1 1401 121 121 ILE HB H 1.680 0.010 1 1402 121 121 ILE HD1 H 0.464 0.005 1 1403 121 121 ILE HG12 H 0.689 0.010 2 1404 121 121 ILE HG13 H 1.987 0.014 2 1405 121 121 ILE HG2 H 0.169 0.005 1 1406 121 121 ILE C C 176.996 0.000 1 1407 121 121 ILE CA C 66.009 0.023 1 1408 121 121 ILE CB C 38.643 0.038 1 1409 121 121 ILE CD1 C 15.505 0.008 1 1410 121 121 ILE CG1 C 30.212 0.041 1 1411 121 121 ILE CG2 C 17.780 0.010 1 1412 121 121 ILE N N 119.121 0.048 1 1413 122 122 ASP H H 8.770 0.008 1 1414 122 122 ASP HA H 4.351 0.015 1 1415 122 122 ASP HB2 H 2.795 0.007 2 1416 122 122 ASP HB3 H 2.618 0.011 2 1417 122 122 ASP C C 177.739 0.022 1 1418 122 122 ASP CA C 58.060 0.077 1 1419 122 122 ASP CB C 40.480 0.060 1 1420 122 122 ASP N N 118.370 0.033 1 1421 123 123 GLU H H 8.422 0.008 1 1422 123 123 GLU HA H 4.336 0.009 1 1423 123 123 GLU HB2 H 2.042 0.009 1 1424 123 123 GLU HB3 H 2.042 0.009 1 1425 123 123 GLU HG2 H 2.477 0.011 2 1426 123 123 GLU HG3 H 2.173 0.002 2 1427 123 123 GLU C C 177.431 0.008 1 1428 123 123 GLU CA C 57.901 0.083 1 1429 123 123 GLU CB C 30.244 0.039 1 1430 123 123 GLU CG C 36.719 0.030 1 1431 123 123 GLU N N 113.587 0.045 1 1432 124 124 PHE H H 7.840 0.007 1 1433 124 124 PHE HA H 4.843 0.011 1 1434 124 124 PHE HB2 H 3.451 0.006 2 1435 124 124 PHE HB3 H 3.097 0.006 2 1436 124 124 PHE HD1 H 7.017 0.005 3 1437 124 124 PHE HD2 H 7.017 0.005 3 1438 124 124 PHE HE1 H 7.343 0.007 3 1439 124 124 PHE HE2 H 7.343 0.007 3 1440 124 124 PHE HZ H 7.434 0.005 1 1441 124 124 PHE C C 176.023 0.021 1 1442 124 124 PHE CA C 59.189 0.052 1 1443 124 124 PHE CB C 40.088 0.017 1 1444 124 124 PHE CD1 C 131.268 0.020 3 1445 124 124 PHE CD2 C 131.268 0.020 3 1446 124 124 PHE CE1 C 131.280 0.074 3 1447 124 124 PHE CE2 C 131.280 0.074 3 1448 124 124 PHE CZ C 131.099 0.000 1 1449 124 124 PHE N N 118.520 0.041 1 1450 125 125 LEU H H 8.065 0.007 1 1451 125 125 LEU HA H 4.024 0.012 1 1452 125 125 LEU HB2 H 2.570 0.012 2 1453 125 125 LEU HB3 H 1.252 0.007 2 1454 125 125 LEU HD1 H 0.951 0.007 2 1455 125 125 LEU HD2 H 0.793 0.008 2 1456 125 125 LEU C C 178.286 0.018 1 1457 125 125 LEU CA C 57.767 0.037 1 1458 125 125 LEU CB C 40.616 0.034 1 1459 125 125 LEU CD1 C 26.349 0.017 2 1460 125 125 LEU CD2 C 22.692 0.038 2 1461 125 125 LEU N N 115.628 0.049 1 1462 126 126 LEU H H 8.278 0.004 1 1463 126 126 LEU HA H 4.550 0.008 1 1464 126 126 LEU HB2 H 1.646 0.011 2 1465 126 126 LEU HB3 H 2.073 0.010 2 1466 126 126 LEU HD1 H 1.008 0.007 2 1467 126 126 LEU HD2 H 0.861 0.007 2 1468 126 126 LEU HG H 1.556 0.009 1 1469 126 126 LEU C C 177.189 0.017 1 1470 126 126 LEU CA C 54.281 0.031 1 1471 126 126 LEU CB C 41.571 0.050 1 1472 126 126 LEU CD1 C 26.635 0.012 2 1473 126 126 LEU CD2 C 22.335 0.029 2 1474 126 126 LEU CG C 26.946 0.000 1 1475 126 126 LEU N N 114.734 0.032 1 1476 127 127 LYS H H 6.786 0.003 1 1477 127 127 LYS HA H 4.126 0.011 1 1478 127 127 LYS HB2 H 1.919 0.009 2 1479 127 127 LYS HB3 H 1.789 0.010 2 1480 127 127 LYS HD2 H 1.660 0.000 1 1481 127 127 LYS HD3 H 1.660 0.000 1 1482 127 127 LYS HE2 H 3.042 0.000 2 1483 127 127 LYS HE3 H 2.985 0.009 2 1484 127 127 LYS HG2 H 1.334 0.008 2 1485 127 127 LYS HG3 H 1.253 0.001 2 1486 127 127 LYS C C 176.514 0.001 1 1487 127 127 LYS CA C 56.489 0.055 1 1488 127 127 LYS CB C 30.469 0.031 1 1489 127 127 LYS CD C 29.106 0.000 1 1490 127 127 LYS CE C 42.254 0.000 1 1491 127 127 LYS CG C 24.445 0.005 1 1492 127 127 LYS N N 115.786 0.038 1 1493 128 128 LYS H H 8.552 0.013 1 1494 128 128 LYS HA H 4.279 0.011 1 1495 128 128 LYS HB2 H 1.827 0.002 2 1496 128 128 LYS HB3 H 1.729 0.006 2 1497 128 128 LYS HD2 H 1.698 0.014 1 1498 128 128 LYS HD3 H 1.688 0.005 1 1499 128 128 LYS HE2 H 3.013 0.004 1 1500 128 128 LYS HE3 H 3.013 0.004 1 1501 128 128 LYS HG2 H 1.490 0.000 2 1502 128 128 LYS HG3 H 1.444 0.000 2 1503 128 128 LYS C C 177.018 0.021 1 1504 128 128 LYS CA C 56.774 0.059 1 1505 128 128 LYS CB C 32.870 0.018 1 1506 128 128 LYS CD C 29.207 0.000 1 1507 128 128 LYS CE C 42.056 0.000 1 1508 128 128 LYS CG C 25.108 0.009 1 1509 128 128 LYS N N 120.430 0.066 1 1510 129 129 GLU H H 8.437 0.010 1 1511 129 129 GLU HA H 4.331 0.011 1 1512 129 129 GLU HB2 H 2.097 0.012 2 1513 129 129 GLU HB3 H 1.957 0.012 2 1514 129 129 GLU HG2 H 2.297 0.015 1 1515 129 129 GLU HG3 H 2.297 0.015 1 1516 129 129 GLU C C 177.055 0.011 1 1517 129 129 GLU CA C 56.574 0.052 1 1518 129 129 GLU CB C 30.502 0.023 1 1519 129 129 GLU CG C 36.396 0.000 1 1520 129 129 GLU N N 121.214 0.114 1 1521 130 130 GLY H H 8.492 0.004 1 1522 130 130 GLY HA2 H 3.921 0.003 1 1523 130 130 GLY HA3 H 3.921 0.003 1 1524 130 130 GLY C C 174.054 0.000 1 1525 130 130 GLY CA C 45.356 0.079 1 1526 130 130 GLY N N 109.823 0.083 1 stop_ save_