data_18411 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a putative protein disulfide isomerase from Bacteroides thetaiotaomicron ; _BMRB_accession_number 18411 _BMRB_flat_file_name bmr18411.str _Entry_type original _Submission_date 2012-04-20 _Accession_date 2012-04-20 _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" 908 "13C chemical shifts" 695 "15N chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-22 original author . stop_ _Original_release_date 2012-05-22 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a putative protein disulfide isomerase from Bacteroides thetaiotaomicron' _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 'putative protein disulfide isomerase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative protein disulfide isomerase' $putative_protein_disulfide_isomerase 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_putative_protein_disulfide_isomerase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common putative_protein_disulfide_isomerase _Molecular_mass 18022.982 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; MSLGYIVRIGEMAPDFTITL TDGKQVTLSSLRGKVVMLQF TASWCGVCRKEMPFIEKDIW LKHKDNADFALIGIDRDEPL EKVLAFAKSTGVTYPLGLDP GADIFAKYALRDAGITRNVL IDREGKIVKLTRLYNEEEFA SLVQQINEMLKEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 GLY 5 TYR 6 ILE 7 VAL 8 ARG 9 ILE 10 GLY 11 GLU 12 MET 13 ALA 14 PRO 15 ASP 16 PHE 17 THR 18 ILE 19 THR 20 LEU 21 THR 22 ASP 23 GLY 24 LYS 25 GLN 26 VAL 27 THR 28 LEU 29 SER 30 SER 31 LEU 32 ARG 33 GLY 34 LYS 35 VAL 36 VAL 37 MET 38 LEU 39 GLN 40 PHE 41 THR 42 ALA 43 SER 44 TRP 45 CYS 46 GLY 47 VAL 48 CYS 49 ARG 50 LYS 51 GLU 52 MET 53 PRO 54 PHE 55 ILE 56 GLU 57 LYS 58 ASP 59 ILE 60 TRP 61 LEU 62 LYS 63 HIS 64 LYS 65 ASP 66 ASN 67 ALA 68 ASP 69 PHE 70 ALA 71 LEU 72 ILE 73 GLY 74 ILE 75 ASP 76 ARG 77 ASP 78 GLU 79 PRO 80 LEU 81 GLU 82 LYS 83 VAL 84 LEU 85 ALA 86 PHE 87 ALA 88 LYS 89 SER 90 THR 91 GLY 92 VAL 93 THR 94 TYR 95 PRO 96 LEU 97 GLY 98 LEU 99 ASP 100 PRO 101 GLY 102 ALA 103 ASP 104 ILE 105 PHE 106 ALA 107 LYS 108 TYR 109 ALA 110 LEU 111 ARG 112 ASP 113 ALA 114 GLY 115 ILE 116 THR 117 ARG 118 ASN 119 VAL 120 LEU 121 ILE 122 ASP 123 ARG 124 GLU 125 GLY 126 LYS 127 ILE 128 VAL 129 LYS 130 LEU 131 THR 132 ARG 133 LEU 134 TYR 135 ASN 136 GLU 137 GLU 138 GLU 139 PHE 140 ALA 141 SER 142 LEU 143 VAL 144 GLN 145 GLN 146 ILE 147 ASN 148 GLU 149 MET 150 LEU 151 LYS 152 GLU 153 GLY 154 HIS 155 HIS 156 HIS 157 HIS 158 HIS 159 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2LS5 "Solution Structure Of A Putative Protein Disulfide Isomerase From Bacteroides Thetaiotaomicron" 100.00 159 100.00 100.00 2.66e-113 EMBL CDE75657 "uncharacterized protein BN644_01685 [Bacteroides thetaiotaomicron CAG:40]" 94.34 215 98.67 99.33 4.83e-104 EMBL CUN16544 "protein disulfide isomerase [Bacteroides thetaiotaomicron]" 94.34 215 99.33 99.33 9.09e-105 EMBL CUP25757 "protein disulfide isomerase [Bacteroides thetaiotaomicron]" 94.34 215 97.33 98.00 3.02e-102 EMBL CUQ38286 "protein disulfide isomerase [Bacteroides thetaiotaomicron]" 94.34 215 98.67 99.33 4.94e-104 GB AAO76690 "putative protein disulfide isomerase [Bacteroides thetaiotaomicron VPI-5482]" 94.34 200 99.33 99.33 3.42e-105 GB ALJ41047 "Thiol-disulfide oxidoreductase ResA [Bacteroides thetaiotaomicron]" 94.34 215 99.33 99.33 8.61e-105 GB EES65847 "hypothetical protein BSIG_5041 [Bacteroides sp. 1_1_6]" 94.34 215 98.67 99.33 4.83e-104 GB EFI03545 "protein disulfide isomerase [Bacteroides sp. 1_1_14]" 94.34 200 99.33 99.33 3.24e-105 GB EOS03325 "hypothetical protein C799_00307 [Bacteroides thetaiotaomicron dnLKV9]" 94.34 215 98.67 99.33 4.83e-104 REF NP_810496 "protein disulfide isomerase [Bacteroides thetaiotaomicron VPI-5482]" 94.34 200 99.33 99.33 3.42e-105 REF WP_011107875 "protein disulfide-isomerase [Bacteroides thetaiotaomicron]" 94.34 200 99.33 99.33 3.42e-105 REF WP_032813276 "MULTISPECIES: protein disulfide-isomerase [Bacteroides]" 94.34 200 98.67 99.33 2.03e-104 REF WP_055221217 "protein disulfide-isomerase [Bacteroides thetaiotaomicron]" 94.34 200 98.67 99.33 1.78e-104 REF WP_055229342 "protein disulfide-isomerase [Bacteroides thetaiotaomicron]" 94.34 200 99.33 99.33 3.53e-105 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $putative_protein_disulfide_isomerase 'Bacteroides fragilis subsp. thetaiotaomicron' 818 Baceteria . Bacteroides thetaiotaomicron 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 $putative_protein_disulfide_isomerase 'recombinant technology' . Escherichia coli BL21(DE3) pET 'modified pET26' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 50mM NaCl, pH 7.4, 1mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_protein_disulfide_isomerase 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' 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, pH 7.4, 1mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_protein_disulfide_isomerase 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' 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_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.0 loop_ _Vendor _Address _Electronic_address '(MDDNMR) Orekhov, Jaravine, Kazimierczuk' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_MDDGUI _Saveframe_category software _Name MDDGUI _Version 1.0 loop_ _Vendor _Address _Electronic_address '(MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # 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_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_CT-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C CT-HSQC' _Sample_label $sample_2 save_ save_aromatic_13C_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 7.4 . 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 'putative protein disulfide isomerase' _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 3 3 LEU HA H 3.930 0.006 1 2 3 3 LEU HB2 H 1.858 0.010 1 3 3 3 LEU HB3 H 1.858 0.010 1 4 3 3 LEU HG H 1.639 0.005 1 5 3 3 LEU HD1 H 1.054 0.008 2 6 3 3 LEU HD2 H 1.003 0.011 2 7 3 3 LEU CA C 58.669 0.050 1 8 3 3 LEU CB C 42.010 0.050 1 9 3 3 LEU CG C 27.605 0.050 1 10 3 3 LEU CD1 C 23.982 0.011 2 11 3 3 LEU CD2 C 25.538 0.027 2 12 4 4 GLY HA2 H 4.048 0.008 2 13 4 4 GLY HA3 H 3.654 0.006 2 14 4 4 GLY C C 173.604 0.021 1 15 4 4 GLY CA C 46.072 0.080 1 16 5 5 TYR H H 7.849 0.004 1 17 5 5 TYR HA H 4.769 0.006 1 18 5 5 TYR HB2 H 3.179 0.008 2 19 5 5 TYR HB3 H 3.323 0.005 2 20 5 5 TYR HD1 H 7.560 0.009 3 21 5 5 TYR HD2 H 7.560 0.009 3 22 5 5 TYR HE1 H 6.564 0.006 3 23 5 5 TYR HE2 H 6.564 0.006 3 24 5 5 TYR C C 177.898 0.001 1 25 5 5 TYR CA C 60.102 0.073 1 26 5 5 TYR CB C 39.615 0.049 1 27 5 5 TYR CD1 C 134.279 0.034 3 28 5 5 TYR CD2 C 134.279 0.034 3 29 5 5 TYR CE1 C 118.498 0.026 3 30 5 5 TYR CE2 C 118.498 0.026 3 31 5 5 TYR N N 116.195 0.024 1 32 6 6 ILE H H 8.687 0.003 1 33 6 6 ILE HA H 4.514 0.002 1 34 6 6 ILE HB H 1.945 0.002 1 35 6 6 ILE HG12 H 1.015 0.005 2 36 6 6 ILE HG13 H 0.394 0.007 2 37 6 6 ILE HG2 H 0.773 0.006 1 38 6 6 ILE HD1 H 0.698 0.004 1 39 6 6 ILE C C 175.977 0.069 1 40 6 6 ILE CA C 61.623 0.090 1 41 6 6 ILE CB C 38.270 0.032 1 42 6 6 ILE CG1 C 26.716 0.023 1 43 6 6 ILE CG2 C 18.174 0.004 1 44 6 6 ILE CD1 C 14.358 0.011 1 45 6 6 ILE N N 115.338 0.035 1 46 7 7 VAL H H 6.845 0.002 1 47 7 7 VAL HA H 4.730 0.002 1 48 7 7 VAL HB H 2.055 0.006 1 49 7 7 VAL HG1 H 0.826 0.006 2 50 7 7 VAL HG2 H 1.021 0.006 2 51 7 7 VAL C C 174.331 0.001 1 52 7 7 VAL CA C 58.867 0.090 1 53 7 7 VAL CB C 34.475 0.027 1 54 7 7 VAL CG1 C 22.541 0.034 2 55 7 7 VAL CG2 C 18.497 0.013 2 56 7 7 VAL N N 113.122 0.024 1 57 8 8 ARG H H 7.978 0.003 1 58 8 8 ARG HA H 4.539 0.003 1 59 8 8 ARG HB2 H 1.805 0.005 2 60 8 8 ARG HB3 H 1.442 0.003 2 61 8 8 ARG HG2 H 1.571 0.004 2 62 8 8 ARG HG3 H 1.446 0.003 2 63 8 8 ARG HD2 H 3.139 0.012 2 64 8 8 ARG HD3 H 3.116 0.007 2 65 8 8 ARG C C 175.618 0.005 1 66 8 8 ARG CA C 53.717 0.054 1 67 8 8 ARG CB C 34.126 0.025 1 68 8 8 ARG CG C 27.058 0.028 1 69 8 8 ARG CD C 43.274 0.029 1 70 8 8 ARG N N 117.597 0.045 1 71 9 9 ILE H H 8.085 0.004 1 72 9 9 ILE HA H 3.465 0.004 1 73 9 9 ILE HB H 1.775 0.003 1 74 9 9 ILE HG12 H 1.542 0.003 2 75 9 9 ILE HG13 H 1.158 0.004 2 76 9 9 ILE HG2 H 0.912 0.003 1 77 9 9 ILE HD1 H 0.818 0.004 1 78 9 9 ILE C C 177.771 0.009 1 79 9 9 ILE CA C 62.350 0.073 1 80 9 9 ILE CB C 37.049 0.034 1 81 9 9 ILE CG1 C 27.813 0.009 1 82 9 9 ILE CG2 C 17.454 0.004 1 83 9 9 ILE CD1 C 12.238 0.007 1 84 9 9 ILE N N 118.377 0.042 1 85 10 10 GLY H H 9.149 0.002 1 86 10 10 GLY HA2 H 3.655 0.006 2 87 10 10 GLY HA3 H 4.395 0.004 2 88 10 10 GLY C C 174.235 0.003 1 89 10 10 GLY CA C 44.763 0.082 1 90 10 10 GLY N N 115.204 0.018 1 91 11 11 GLU H H 7.631 0.001 1 92 11 11 GLU HA H 4.392 0.003 1 93 11 11 GLU HB2 H 2.218 0.006 2 94 11 11 GLU HB3 H 2.044 0.007 2 95 11 11 GLU HG2 H 2.317 0.005 2 96 11 11 GLU HG3 H 2.223 0.004 2 97 11 11 GLU C C 176.729 0.035 1 98 11 11 GLU CA C 55.108 0.065 1 99 11 11 GLU CB C 31.473 0.026 1 100 11 11 GLU CG C 37.133 0.031 1 101 11 11 GLU N N 119.157 0.012 1 102 12 12 MET H H 8.566 0.002 1 103 12 12 MET HA H 4.593 0.005 1 104 12 12 MET HB2 H 1.950 0.007 2 105 12 12 MET HB3 H 1.890 0.005 2 106 12 12 MET HG2 H 2.683 0.004 2 107 12 12 MET HG3 H 2.552 0.004 2 108 12 12 MET HE H 2.130 0.004 1 109 12 12 MET C C 177.162 0.010 1 110 12 12 MET CA C 54.475 0.077 1 111 12 12 MET CB C 30.749 0.047 1 112 12 12 MET CG C 31.947 0.009 1 113 12 12 MET CE C 16.379 0.003 1 114 12 12 MET N N 119.646 0.055 1 115 13 13 ALA H H 8.626 0.003 1 116 13 13 ALA HA H 4.293 0.003 1 117 13 13 ALA HB H 1.592 0.004 1 118 13 13 ALA C C 175.992 0.050 1 119 13 13 ALA CA C 50.676 0.023 1 120 13 13 ALA CB C 18.125 0.056 1 121 13 13 ALA N N 129.735 0.032 1 122 14 14 PRO HA H 4.253 0.002 1 123 14 14 PRO HB2 H 2.279 0.003 2 124 14 14 PRO HB3 H 1.673 0.004 2 125 14 14 PRO HG2 H 1.663 0.004 2 126 14 14 PRO HG3 H 1.446 0.006 2 127 14 14 PRO HD2 H 3.818 0.003 2 128 14 14 PRO HD3 H 3.081 0.006 2 129 14 14 PRO C C 176.066 0.050 1 130 14 14 PRO CA C 63.478 0.047 1 131 14 14 PRO CB C 32.987 0.021 1 132 14 14 PRO CG C 26.998 0.024 1 133 14 14 PRO CD C 51.028 0.009 1 134 15 15 ASP H H 8.373 0.003 1 135 15 15 ASP HA H 4.700 0.003 1 136 15 15 ASP HB2 H 2.707 0.009 2 137 15 15 ASP HB3 H 2.626 0.006 2 138 15 15 ASP C C 176.067 0.009 1 139 15 15 ASP CA C 53.628 0.050 1 140 15 15 ASP CB C 41.613 0.054 1 141 15 15 ASP N N 123.075 0.015 1 142 16 16 PHE H H 7.950 0.002 1 143 16 16 PHE HA H 4.869 0.006 1 144 16 16 PHE HB2 H 3.408 0.007 2 145 16 16 PHE HB3 H 3.095 0.009 2 146 16 16 PHE HD1 H 7.182 0.006 3 147 16 16 PHE HD2 H 7.182 0.006 3 148 16 16 PHE HE1 H 7.190 0.007 3 149 16 16 PHE HE2 H 7.190 0.007 3 150 16 16 PHE HZ H 6.956 0.004 1 151 16 16 PHE C C 173.028 0.050 1 152 16 16 PHE CA C 56.721 0.068 1 153 16 16 PHE CB C 40.560 0.044 1 154 16 16 PHE CD1 C 133.617 0.035 3 155 16 16 PHE CD2 C 133.617 0.035 3 156 16 16 PHE CE1 C 130.287 0.088 3 157 16 16 PHE CE2 C 130.287 0.088 3 158 16 16 PHE CZ C 129.412 0.057 1 159 16 16 PHE N N 114.256 0.021 1 160 17 17 THR H H 8.596 0.003 1 161 17 17 THR HA H 5.244 0.005 1 162 17 17 THR HB H 3.894 0.005 1 163 17 17 THR HG2 H 1.124 0.005 1 164 17 17 THR C C 172.722 0.015 1 165 17 17 THR CA C 62.061 0.078 1 166 17 17 THR CB C 70.882 0.041 1 167 17 17 THR CG2 C 21.297 0.016 1 168 17 17 THR N N 116.459 0.023 1 169 18 18 ILE H H 9.574 0.002 1 170 18 18 ILE HA H 4.995 0.003 1 171 18 18 ILE HB H 1.822 0.005 1 172 18 18 ILE HG12 H 1.074 0.006 2 173 18 18 ILE HG13 H 2.167 0.011 2 174 18 18 ILE HG2 H 1.074 0.004 1 175 18 18 ILE HD1 H 0.708 0.006 1 176 18 18 ILE C C 172.309 0.015 1 177 18 18 ILE CA C 59.123 0.045 1 178 18 18 ILE CB C 43.984 0.020 1 179 18 18 ILE CG1 C 29.648 0.025 1 180 18 18 ILE CG2 C 15.205 0.014 1 181 18 18 ILE CD1 C 17.497 0.003 1 182 18 18 ILE N N 128.165 0.012 1 183 19 19 THR H H 9.081 0.003 1 184 19 19 THR HA H 4.821 0.005 1 185 19 19 THR HB H 4.162 0.003 1 186 19 19 THR HG2 H 1.347 0.003 1 187 19 19 THR C C 174.104 0.006 1 188 19 19 THR CA C 62.316 0.075 1 189 19 19 THR CB C 69.287 0.037 1 190 19 19 THR CG2 C 21.514 0.011 1 191 19 19 THR N N 124.473 0.050 1 192 20 20 LEU H H 9.227 0.002 1 193 20 20 LEU HA H 5.082 0.008 1 194 20 20 LEU HB2 H 1.642 0.004 2 195 20 20 LEU HB3 H 2.407 0.007 2 196 20 20 LEU HG H 1.807 0.006 1 197 20 20 LEU HD1 H 0.952 0.005 2 198 20 20 LEU HD2 H 0.656 0.006 2 199 20 20 LEU C C 181.023 0.020 1 200 20 20 LEU CA C 54.191 0.071 1 201 20 20 LEU CB C 42.219 0.041 1 202 20 20 LEU CG C 27.322 0.024 1 203 20 20 LEU CD1 C 25.881 0.019 2 204 20 20 LEU CD2 C 22.486 0.031 2 205 20 20 LEU N N 125.167 0.016 1 206 21 21 THR H H 8.603 0.002 1 207 21 21 THR HA H 3.831 0.005 1 208 21 21 THR HB H 4.335 0.004 1 209 21 21 THR HG2 H 1.152 0.005 1 210 21 21 THR C C 174.716 0.018 1 211 21 21 THR CA C 64.992 0.091 1 212 21 21 THR CB C 68.529 0.063 1 213 21 21 THR CG2 C 22.154 0.014 1 214 21 21 THR N N 109.887 0.038 1 215 22 22 ASP H H 7.530 0.001 1 216 22 22 ASP HA H 4.594 0.003 1 217 22 22 ASP HB2 H 3.075 0.002 2 218 22 22 ASP HB3 H 2.556 0.009 2 219 22 22 ASP C C 177.771 0.042 1 220 22 22 ASP CA C 53.173 0.070 1 221 22 22 ASP CB C 40.449 0.037 1 222 22 22 ASP N N 117.311 0.012 1 223 23 23 GLY H H 8.203 0.002 1 224 23 23 GLY HA2 H 3.570 0.008 2 225 23 23 GLY HA3 H 4.370 0.005 2 226 23 23 GLY C C 174.806 0.026 1 227 23 23 GLY CA C 45.028 0.101 1 228 23 23 GLY N N 108.847 0.025 1 229 24 24 LYS H H 7.881 0.002 1 230 24 24 LYS HA H 4.267 0.005 1 231 24 24 LYS HB2 H 1.967 0.010 2 232 24 24 LYS HB3 H 1.813 0.008 2 233 24 24 LYS HG2 H 1.495 0.006 2 234 24 24 LYS HG3 H 1.368 0.005 2 235 24 24 LYS HD2 H 1.757 0.003 2 236 24 24 LYS HD3 H 1.703 0.005 2 237 24 24 LYS HE2 H 3.004 0.007 2 238 24 24 LYS HE3 H 2.999 0.005 2 239 24 24 LYS C C 175.350 0.005 1 240 24 24 LYS CA C 57.060 0.061 1 241 24 24 LYS CB C 33.271 0.027 1 242 24 24 LYS CG C 25.540 0.019 1 243 24 24 LYS CD C 29.030 0.012 1 244 24 24 LYS CE C 41.755 0.050 1 245 24 24 LYS N N 122.092 0.014 1 246 25 25 GLN H H 8.365 0.002 1 247 25 25 GLN HA H 5.561 0.005 1 248 25 25 GLN HB2 H 1.959 0.003 2 249 25 25 GLN HB3 H 1.772 0.006 2 250 25 25 GLN HG2 H 2.340 0.005 1 251 25 25 GLN HG3 H 2.340 0.005 1 252 25 25 GLN HE21 H 6.830 0.002 1 253 25 25 GLN HE22 H 7.356 0.001 1 254 25 25 GLN C C 176.631 0.010 1 255 25 25 GLN CA C 54.572 0.050 1 256 25 25 GLN CB C 31.621 0.020 1 257 25 25 GLN CG C 34.783 0.005 1 258 25 25 GLN N N 119.585 0.016 1 259 25 25 GLN NE2 N 112.281 0.047 1 260 26 26 VAL H H 9.069 0.002 1 261 26 26 VAL HA H 4.466 0.004 1 262 26 26 VAL HB H 1.835 0.004 1 263 26 26 VAL HG1 H 0.776 0.007 2 264 26 26 VAL HG2 H 0.890 0.005 2 265 26 26 VAL C C 174.390 0.012 1 266 26 26 VAL CA C 61.142 0.064 1 267 26 26 VAL CB C 35.962 0.015 1 268 26 26 VAL CG1 C 20.742 0.008 2 269 26 26 VAL CG2 C 21.424 0.008 2 270 26 26 VAL N N 123.115 0.017 1 271 27 27 THR H H 8.256 0.003 1 272 27 27 THR HA H 5.437 0.005 1 273 27 27 THR HB H 3.958 0.004 1 274 27 27 THR HG2 H 1.293 0.005 1 275 27 27 THR C C 176.330 0.023 1 276 27 27 THR CA C 60.068 0.065 1 277 27 27 THR CB C 70.655 0.039 1 278 27 27 THR CG2 C 22.096 0.013 1 279 27 27 THR N N 122.509 0.044 1 280 28 28 LEU H H 8.311 0.003 1 281 28 28 LEU HA H 3.607 0.004 1 282 28 28 LEU HB2 H 2.098 0.010 2 283 28 28 LEU HB3 H 0.311 0.006 2 284 28 28 LEU HG H 1.404 0.006 1 285 28 28 LEU HD1 H 0.903 0.005 2 286 28 28 LEU HD2 H 0.760 0.003 2 287 28 28 LEU C C 180.093 0.019 1 288 28 28 LEU CA C 59.264 0.060 1 289 28 28 LEU CB C 39.396 0.029 1 290 28 28 LEU CG C 26.590 0.050 1 291 28 28 LEU CD1 C 26.783 0.013 2 292 28 28 LEU CD2 C 23.862 0.005 2 293 28 28 LEU N N 131.816 0.026 1 294 29 29 SER H H 9.491 0.001 1 295 29 29 SER HA H 4.003 0.004 1 296 29 29 SER HB2 H 3.805 0.006 2 297 29 29 SER HB3 H 3.713 0.010 2 298 29 29 SER C C 177.762 0.050 1 299 29 29 SER CA C 60.896 0.096 1 300 29 29 SER CB C 61.091 0.032 1 301 29 29 SER N N 114.727 0.027 1 302 30 30 SER H H 7.878 0.002 1 303 30 30 SER HA H 4.476 0.003 1 304 30 30 SER HB2 H 4.133 0.005 2 305 30 30 SER HB3 H 4.001 0.005 2 306 30 30 SER C C 175.104 0.050 1 307 30 30 SER CA C 60.661 0.087 1 308 30 30 SER CB C 63.174 0.044 1 309 30 30 SER N N 119.100 0.019 1 310 31 31 LEU H H 8.026 0.002 1 311 31 31 LEU HA H 4.258 0.004 1 312 31 31 LEU HB2 H 1.810 0.008 2 313 31 31 LEU HB3 H 1.452 0.012 2 314 31 31 LEU HG H 1.609 0.005 1 315 31 31 LEU HD1 H 0.653 0.009 2 316 31 31 LEU HD2 H 0.640 0.004 2 317 31 31 LEU C C 175.710 0.050 1 318 31 31 LEU CA C 53.804 0.065 1 319 31 31 LEU CB C 41.285 0.076 1 320 31 31 LEU CG C 26.326 0.009 1 321 31 31 LEU CD1 C 25.623 0.016 2 322 31 31 LEU CD2 C 22.053 0.016 2 323 31 31 LEU N N 121.415 0.014 1 324 32 32 ARG H H 6.788 0.002 1 325 32 32 ARG HA H 4.411 0.004 1 326 32 32 ARG HB2 H 1.805 0.006 1 327 32 32 ARG HB3 H 1.805 0.006 1 328 32 32 ARG HG2 H 1.738 0.007 1 329 32 32 ARG HG3 H 1.738 0.007 1 330 32 32 ARG HD2 H 3.131 0.007 2 331 32 32 ARG HD3 H 3.097 0.008 2 332 32 32 ARG C C 177.585 0.005 1 333 32 32 ARG CA C 57.590 0.099 1 334 32 32 ARG CB C 29.497 0.034 1 335 32 32 ARG CG C 27.825 0.011 1 336 32 32 ARG CD C 42.824 0.017 1 337 32 32 ARG N N 119.061 0.030 1 338 33 33 GLY H H 9.120 0.002 1 339 33 33 GLY HA2 H 3.584 0.006 2 340 33 33 GLY HA3 H 4.574 0.007 2 341 33 33 GLY C C 173.456 0.009 1 342 33 33 GLY CA C 44.684 0.068 1 343 33 33 GLY N N 114.033 0.028 1 344 34 34 LYS H H 8.146 0.004 1 345 34 34 LYS HA H 4.606 0.006 1 346 34 34 LYS HB2 H 1.349 0.004 2 347 34 34 LYS HB3 H 1.757 0.009 2 348 34 34 LYS HG2 H 1.399 0.006 2 349 34 34 LYS HG3 H 1.204 0.008 2 350 34 34 LYS HD2 H 1.496 0.003 2 351 34 34 LYS HD3 H 1.402 0.004 2 352 34 34 LYS HE2 H 3.107 0.004 2 353 34 34 LYS HE3 H 3.030 0.004 2 354 34 34 LYS C C 175.350 0.003 1 355 34 34 LYS CA C 54.786 0.075 1 356 34 34 LYS CB C 34.125 0.063 1 357 34 34 LYS CG C 25.832 0.013 1 358 34 34 LYS CD C 30.159 0.016 1 359 34 34 LYS CE C 42.334 0.050 1 360 34 34 LYS N N 120.270 0.015 1 361 35 35 VAL H H 8.757 0.004 1 362 35 35 VAL HA H 4.020 0.006 1 363 35 35 VAL HB H 2.264 0.008 1 364 35 35 VAL HG1 H 1.064 0.006 2 365 35 35 VAL HG2 H 1.037 0.004 2 366 35 35 VAL C C 174.699 0.006 1 367 35 35 VAL CA C 63.108 0.059 1 368 35 35 VAL CB C 33.022 0.039 1 369 35 35 VAL CG1 C 21.156 0.024 2 370 35 35 VAL CG2 C 23.307 0.021 2 371 35 35 VAL N N 122.059 0.020 1 372 36 36 VAL H H 8.485 0.002 1 373 36 36 VAL HA H 4.856 0.006 1 374 36 36 VAL HB H 1.682 0.006 1 375 36 36 VAL HG1 H 0.669 0.007 2 376 36 36 VAL HG2 H 0.516 0.004 2 377 36 36 VAL C C 174.622 0.024 1 378 36 36 VAL CA C 60.078 0.042 1 379 36 36 VAL CB C 35.605 0.043 1 380 36 36 VAL CG1 C 22.234 0.023 2 381 36 36 VAL CG2 C 21.012 0.010 2 382 36 36 VAL N N 125.815 0.018 1 383 37 37 MET H H 8.694 0.003 1 384 37 37 MET HA H 5.383 0.007 1 385 37 37 MET HB2 H 2.036 0.008 2 386 37 37 MET HB3 H 1.587 0.007 2 387 37 37 MET HG2 H 2.579 0.006 2 388 37 37 MET HG3 H 1.733 0.011 2 389 37 37 MET HE H 1.774 0.004 1 390 37 37 MET C C 173.473 0.009 1 391 37 37 MET CA C 53.661 0.046 1 392 37 37 MET CB C 35.948 0.025 1 393 37 37 MET CG C 33.713 0.018 1 394 37 37 MET CE C 18.984 0.003 1 395 37 37 MET N N 126.478 0.016 1 396 38 38 LEU H H 9.181 0.002 1 397 38 38 LEU HA H 5.100 0.008 1 398 38 38 LEU HB2 H 1.523 0.012 2 399 38 38 LEU HB3 H 0.663 0.008 2 400 38 38 LEU HG H 1.513 0.005 1 401 38 38 LEU HD1 H 0.662 0.007 2 402 38 38 LEU HD2 H 0.704 0.006 2 403 38 38 LEU C C 175.828 0.033 1 404 38 38 LEU CA C 52.144 0.049 1 405 38 38 LEU CB C 42.898 0.031 1 406 38 38 LEU CG C 26.591 0.050 1 407 38 38 LEU CD1 C 25.629 0.016 2 408 38 38 LEU CD2 C 22.857 0.019 2 409 38 38 LEU N N 124.275 0.017 1 410 39 39 GLN H H 8.325 0.004 1 411 39 39 GLN HA H 5.369 0.006 1 412 39 39 GLN HB2 H 2.293 0.007 2 413 39 39 GLN HB3 H 1.282 0.009 2 414 39 39 GLN HG2 H 1.892 0.006 2 415 39 39 GLN HG3 H 2.671 0.007 2 416 39 39 GLN HE21 H 7.726 0.007 1 417 39 39 GLN HE22 H 5.626 0.005 1 418 39 39 GLN C C 175.696 0.004 1 419 39 39 GLN CA C 54.025 0.060 1 420 39 39 GLN CB C 28.735 0.055 1 421 39 39 GLN CG C 31.942 0.039 1 422 39 39 GLN N N 124.390 0.031 1 423 39 39 GLN NE2 N 104.556 0.049 1 424 40 40 PHE H H 8.899 0.004 1 425 40 40 PHE HA H 5.182 0.005 1 426 40 40 PHE HB2 H 3.268 0.012 2 427 40 40 PHE HB3 H 3.565 0.006 2 428 40 40 PHE HD1 H 7.498 0.004 3 429 40 40 PHE HD2 H 7.498 0.004 3 430 40 40 PHE HE1 H 6.719 0.004 3 431 40 40 PHE HE2 H 6.719 0.004 3 432 40 40 PHE HZ H 6.132 0.003 1 433 40 40 PHE C C 175.432 0.079 1 434 40 40 PHE CA C 59.370 0.051 1 435 40 40 PHE CB C 39.256 0.035 1 436 40 40 PHE CD1 C 132.700 0.056 3 437 40 40 PHE CD2 C 132.700 0.056 3 438 40 40 PHE CE1 C 130.132 0.054 3 439 40 40 PHE CE2 C 130.132 0.054 3 440 40 40 PHE CZ C 129.428 0.091 1 441 40 40 PHE N N 128.800 0.019 1 442 41 41 THR H H 8.589 0.003 1 443 41 41 THR HA H 5.274 0.005 1 444 41 41 THR HB H 3.845 0.004 1 445 41 41 THR HG2 H 0.840 0.004 1 446 41 41 THR C C 170.795 0.030 1 447 41 41 THR CA C 59.448 0.043 1 448 41 41 THR CB C 70.892 0.035 1 449 41 41 THR CG2 C 18.042 0.030 1 450 41 41 THR N N 117.616 0.039 1 451 42 42 ALA H H 7.201 0.004 1 452 42 42 ALA HA H 4.162 0.006 1 453 42 42 ALA HB H 0.386 0.008 1 454 42 42 ALA C C 177.618 0.011 1 455 42 42 ALA CA C 52.454 0.087 1 456 42 42 ALA CB C 20.704 0.011 1 457 42 42 ALA N N 122.005 0.018 1 458 43 43 SER H H 9.472 0.001 1 459 43 43 SER HA H 1.542 0.002 1 460 43 43 SER HB2 H 3.180 0.006 2 461 43 43 SER HB3 H 3.050 0.009 2 462 43 43 SER C C 174.845 0.050 1 463 43 43 SER CA C 60.202 0.054 1 464 43 43 SER CB C 63.040 0.036 1 465 43 43 SER N N 117.426 0.012 1 466 44 44 TRP H H 6.345 0.002 1 467 44 44 TRP HA H 4.495 0.003 1 468 44 44 TRP HB2 H 3.626 0.004 2 469 44 44 TRP HB3 H 3.015 0.004 2 470 44 44 TRP HD1 H 7.192 0.005 1 471 44 44 TRP HE1 H 10.753 0.001 1 472 44 44 TRP HE3 H 7.300 0.006 1 473 44 44 TRP HZ2 H 7.249 0.007 1 474 44 44 TRP HZ3 H 7.185 0.007 1 475 44 44 TRP HH2 H 7.186 0.004 1 476 44 44 TRP C C 176.297 0.003 1 477 44 44 TRP CA C 53.405 0.070 1 478 44 44 TRP CB C 29.450 0.045 1 479 44 44 TRP CD1 C 128.594 0.036 1 480 44 44 TRP CE3 C 121.742 0.129 1 481 44 44 TRP CZ2 C 114.254 0.045 1 482 44 44 TRP CZ3 C 122.029 0.081 1 483 44 44 TRP CH2 C 125.380 0.098 1 484 44 44 TRP N N 116.512 0.014 1 485 44 44 TRP NE1 N 132.273 0.030 1 486 45 45 CYS H H 6.982 0.002 1 487 45 45 CYS HA H 4.501 0.003 1 488 45 45 CYS HB2 H 2.816 0.021 2 489 45 45 CYS HB3 H 1.895 0.005 2 490 45 45 CYS C C 176.409 0.050 1 491 45 45 CYS CA C 58.904 0.063 1 492 45 45 CYS CB C 28.203 0.038 1 493 45 45 CYS N N 125.015 0.016 1 494 46 46 GLY HA2 H 4.073 0.010 2 495 46 46 GLY HA3 H 3.886 0.006 2 496 46 46 GLY CA C 47.225 0.012 1 497 47 47 VAL HA H 3.804 0.002 1 498 47 47 VAL HB H 2.277 0.005 1 499 47 47 VAL HG1 H 1.127 0.005 2 500 47 47 VAL HG2 H 1.124 0.004 2 501 47 47 VAL CA C 66.661 0.012 1 502 47 47 VAL CB C 31.506 0.023 1 503 47 47 VAL CG1 C 21.989 0.022 2 504 47 47 VAL CG2 C 23.758 0.021 2 505 48 48 CYS HA H 3.875 0.009 1 506 48 48 CYS HB2 H 3.182 0.013 2 507 48 48 CYS HB3 H 3.079 0.011 2 508 48 48 CYS C C 177.961 0.050 1 509 48 48 CYS CA C 65.053 0.032 1 510 48 48 CYS CB C 28.741 0.037 1 511 49 49 ARG H H 7.658 0.003 1 512 49 49 ARG HA H 3.898 0.003 1 513 49 49 ARG HB2 H 1.969 0.004 2 514 49 49 ARG HB3 H 1.901 0.008 2 515 49 49 ARG HG2 H 1.797 0.012 2 516 49 49 ARG HG3 H 1.604 0.008 2 517 49 49 ARG HD2 H 3.145 0.006 2 518 49 49 ARG HD3 H 3.359 0.004 2 519 49 49 ARG C C 177.871 0.003 1 520 49 49 ARG CA C 59.837 0.060 1 521 49 49 ARG CB C 30.585 0.049 1 522 49 49 ARG CG C 28.884 0.038 1 523 49 49 ARG CD C 43.051 0.010 1 524 49 49 ARG N N 115.039 0.028 1 525 50 50 LYS H H 7.385 0.002 1 526 50 50 LYS HA H 4.098 0.003 1 527 50 50 LYS HB2 H 2.010 0.008 1 528 50 50 LYS HB3 H 2.010 0.008 1 529 50 50 LYS HG2 H 1.605 0.007 2 530 50 50 LYS HG3 H 1.459 0.006 2 531 50 50 LYS HD2 H 1.802 0.006 1 532 50 50 LYS HD3 H 1.802 0.006 1 533 50 50 LYS HE2 H 3.073 0.003 1 534 50 50 LYS HE3 H 3.073 0.003 1 535 50 50 LYS C C 177.723 0.013 1 536 50 50 LYS CA C 58.198 0.070 1 537 50 50 LYS CB C 32.803 0.042 1 538 50 50 LYS CG C 25.228 0.026 1 539 50 50 LYS CD C 29.504 0.027 1 540 50 50 LYS CE C 42.021 0.032 1 541 50 50 LYS N N 117.909 0.015 1 542 51 51 GLU H H 7.764 0.002 1 543 51 51 GLU HA H 3.453 0.024 1 544 51 51 GLU HB2 H 1.442 0.003 2 545 51 51 GLU HB3 H 1.442 0.008 2 546 51 51 GLU HG2 H 2.148 0.011 2 547 51 51 GLU HG3 H 1.713 0.005 2 548 51 51 GLU C C 179.194 0.034 1 549 51 51 GLU CA C 57.754 0.119 1 550 51 51 GLU CB C 29.825 0.039 1 551 51 51 GLU CG C 34.397 0.007 1 552 51 51 GLU N N 117.196 0.037 1 553 52 52 MET H H 8.100 0.005 1 554 52 52 MET HA H 3.979 0.004 1 555 52 52 MET HB2 H 1.942 0.006 1 556 52 52 MET HB3 H 1.942 0.006 1 557 52 52 MET HG2 H 2.843 0.005 2 558 52 52 MET HG3 H 2.691 0.004 2 559 52 52 MET HE H 1.371 0.005 1 560 52 52 MET C C 174.346 0.050 1 561 52 52 MET CA C 62.384 0.017 1 562 52 52 MET CB C 32.805 0.050 1 563 52 52 MET CG C 34.700 0.017 1 564 52 52 MET CE C 15.402 0.007 1 565 52 52 MET N N 118.785 0.070 1 566 53 53 PRO HA H 4.299 0.003 1 567 53 53 PRO HB2 H 1.283 0.003 2 568 53 53 PRO HB3 H 2.256 0.004 2 569 53 53 PRO HG2 H 1.964 0.004 1 570 53 53 PRO HG3 H 1.963 0.004 1 571 53 53 PRO HD2 H 3.607 0.006 2 572 53 53 PRO HD3 H 3.467 0.006 2 573 53 53 PRO C C 179.242 0.004 1 574 53 53 PRO CA C 65.708 0.045 1 575 53 53 PRO CB C 31.570 0.020 1 576 53 53 PRO CG C 28.579 0.023 1 577 53 53 PRO CD C 50.723 0.027 1 578 54 54 PHE H H 7.251 0.002 1 579 54 54 PHE HA H 4.372 0.004 1 580 54 54 PHE HB2 H 3.111 0.005 2 581 54 54 PHE HB3 H 2.703 0.006 2 582 54 54 PHE HD1 H 7.309 0.012 3 583 54 54 PHE HD2 H 7.309 0.012 3 584 54 54 PHE HE1 H 7.286 0.009 3 585 54 54 PHE HE2 H 7.286 0.009 3 586 54 54 PHE HZ H 7.275 0.010 1 587 54 54 PHE C C 178.283 0.016 1 588 54 54 PHE CA C 61.249 0.061 1 589 54 54 PHE CB C 38.366 0.045 1 590 54 54 PHE CD1 C 131.698 0.091 3 591 54 54 PHE CD2 C 131.698 0.091 3 592 54 54 PHE CE1 C 131.773 0.035 3 593 54 54 PHE CE2 C 131.773 0.035 3 594 54 54 PHE CZ C 129.774 0.050 1 595 54 54 PHE N N 116.067 0.014 1 596 55 55 ILE H H 7.935 0.003 1 597 55 55 ILE HA H 3.746 0.004 1 598 55 55 ILE HB H 2.288 0.009 1 599 55 55 ILE HG12 H 0.952 0.007 2 600 55 55 ILE HG13 H 1.933 0.009 2 601 55 55 ILE HG2 H 0.613 0.006 1 602 55 55 ILE HD1 H 0.755 0.006 1 603 55 55 ILE C C 179.005 0.018 1 604 55 55 ILE CA C 66.678 0.067 1 605 55 55 ILE CB C 37.449 0.069 1 606 55 55 ILE CG1 C 30.582 0.030 1 607 55 55 ILE CG2 C 19.124 0.015 1 608 55 55 ILE CD1 C 12.868 0.011 1 609 55 55 ILE N N 122.051 0.042 1 610 56 56 GLU H H 8.657 0.003 1 611 56 56 GLU HA H 4.578 0.006 1 612 56 56 GLU HB2 H 2.545 0.005 2 613 56 56 GLU HB3 H 2.127 0.007 2 614 56 56 GLU C C 177.034 0.012 1 615 56 56 GLU CA C 59.607 0.048 1 616 56 56 GLU CB C 29.640 0.032 1 617 56 56 GLU N N 120.941 0.017 1 618 57 57 LYS H H 7.719 0.002 1 619 57 57 LYS HA H 4.165 0.004 1 620 57 57 LYS HB2 H 1.923 0.004 2 621 57 57 LYS HB3 H 1.843 0.003 2 622 57 57 LYS HG2 H 1.553 0.004 1 623 57 57 LYS HG3 H 1.553 0.004 1 624 57 57 LYS HD2 H 1.670 0.003 1 625 57 57 LYS HD3 H 1.670 0.003 1 626 57 57 LYS HE2 H 2.955 0.007 1 627 57 57 LYS HE3 H 2.955 0.007 1 628 57 57 LYS C C 177.831 0.005 1 629 57 57 LYS CA C 59.905 0.063 1 630 57 57 LYS CB C 33.873 0.031 1 631 57 57 LYS CG C 24.660 0.011 1 632 57 57 LYS CD C 29.335 0.050 1 633 57 57 LYS CE C 41.938 0.050 1 634 57 57 LYS N N 114.712 0.022 1 635 58 58 ASP H H 8.783 0.002 1 636 58 58 ASP HA H 4.843 0.003 1 637 58 58 ASP HB2 H 3.140 0.005 2 638 58 58 ASP HB3 H 2.817 0.005 2 639 58 58 ASP C C 176.515 0.007 1 640 58 58 ASP CA C 56.125 0.048 1 641 58 58 ASP CB C 42.087 0.043 1 642 58 58 ASP N N 114.953 0.026 1 643 59 59 ILE H H 7.455 0.002 1 644 59 59 ILE HA H 4.268 0.006 1 645 59 59 ILE HB H 2.332 0.006 1 646 59 59 ILE HG12 H 0.896 0.006 2 647 59 59 ILE HG13 H 1.636 0.008 2 648 59 59 ILE HG2 H 1.065 0.004 1 649 59 59 ILE HD1 H 0.735 0.005 1 650 59 59 ILE C C 176.369 0.013 1 651 59 59 ILE CA C 63.757 0.067 1 652 59 59 ILE CB C 40.396 0.028 1 653 59 59 ILE CG1 C 28.247 0.004 1 654 59 59 ILE CG2 C 18.969 0.014 1 655 59 59 ILE CD1 C 14.334 0.011 1 656 59 59 ILE N N 115.807 0.024 1 657 60 60 TRP H H 9.012 0.002 1 658 60 60 TRP HA H 4.727 0.004 1 659 60 60 TRP HB2 H 3.081 0.010 2 660 60 60 TRP HB3 H 3.837 0.007 2 661 60 60 TRP HD1 H 7.517 0.010 1 662 60 60 TRP HE1 H 9.233 0.001 1 663 60 60 TRP HE3 H 7.636 0.009 1 664 60 60 TRP HZ2 H 7.619 0.006 1 665 60 60 TRP HZ3 H 7.266 0.004 1 666 60 60 TRP HH2 H 7.504 0.007 1 667 60 60 TRP C C 177.428 0.007 1 668 60 60 TRP CA C 60.644 0.038 1 669 60 60 TRP CB C 30.907 0.026 1 670 60 60 TRP CD1 C 130.232 0.031 1 671 60 60 TRP CE3 C 122.055 0.031 1 672 60 60 TRP CZ2 C 115.190 0.028 1 673 60 60 TRP CZ3 C 122.204 0.032 1 674 60 60 TRP CH2 C 125.455 0.070 1 675 60 60 TRP N N 120.937 0.016 1 676 60 60 TRP NE1 N 128.591 0.013 1 677 61 61 LEU H H 9.210 0.002 1 678 61 61 LEU HA H 3.572 0.004 1 679 61 61 LEU HB2 H 1.936 0.006 2 680 61 61 LEU HB3 H 1.382 0.004 2 681 61 61 LEU HG H 2.041 0.006 1 682 61 61 LEU HD1 H 0.824 0.003 2 683 61 61 LEU HD2 H 1.026 0.003 2 684 61 61 LEU C C 179.473 0.009 1 685 61 61 LEU CA C 57.569 0.042 1 686 61 61 LEU CB C 41.040 0.021 1 687 61 61 LEU CG C 26.732 0.007 1 688 61 61 LEU CD1 C 22.145 0.019 2 689 61 61 LEU CD2 C 25.741 0.038 2 690 61 61 LEU N N 113.624 0.035 1 691 62 62 LYS H H 6.216 0.002 1 692 62 62 LYS HA H 3.889 0.004 1 693 62 62 LYS HB2 H 1.172 0.004 2 694 62 62 LYS HB3 H 1.006 0.003 2 695 62 62 LYS HG2 H 1.042 0.006 2 696 62 62 LYS HG3 H 0.941 0.006 2 697 62 62 LYS HD2 H 1.491 0.007 2 698 62 62 LYS HD3 H 1.448 0.007 2 699 62 62 LYS HE2 H 2.953 0.004 1 700 62 62 LYS HE3 H 2.953 0.004 1 701 62 62 LYS C C 178.111 0.007 1 702 62 62 LYS CA C 56.667 0.059 1 703 62 62 LYS CB C 31.651 0.024 1 704 62 62 LYS CG C 23.925 0.014 1 705 62 62 LYS CD C 27.853 0.017 1 706 62 62 LYS CE C 42.008 0.050 1 707 62 62 LYS N N 112.991 0.025 1 708 63 63 HIS H H 7.067 0.003 1 709 63 63 HIS HA H 4.943 0.005 1 710 63 63 HIS HB2 H 2.705 0.004 2 711 63 63 HIS HB3 H 2.053 0.004 2 712 63 63 HIS HD2 H 6.470 0.005 1 713 63 63 HIS HE1 H 7.654 0.010 1 714 63 63 HIS C C 177.057 0.005 1 715 63 63 HIS CA C 56.133 0.045 1 716 63 63 HIS CB C 33.235 0.054 1 717 63 63 HIS CD2 C 119.320 0.073 1 718 63 63 HIS CE1 C 137.564 0.032 1 719 63 63 HIS N N 114.656 0.037 1 720 64 64 LYS H H 8.114 0.003 1 721 64 64 LYS HA H 3.513 0.004 1 722 64 64 LYS HB2 H 0.076 0.006 2 723 64 64 LYS HB3 H 0.478 0.005 2 724 64 64 LYS HG2 H 0.899 0.011 2 725 64 64 LYS HG3 H 0.748 0.005 2 726 64 64 LYS HD2 H 1.007 0.003 2 727 64 64 LYS HD3 H 0.934 0.006 2 728 64 64 LYS HE2 H 2.846 0.003 1 729 64 64 LYS HE3 H 2.846 0.003 1 730 64 64 LYS C C 177.074 0.050 1 731 64 64 LYS CA C 59.166 0.046 1 732 64 64 LYS CB C 28.740 0.023 1 733 64 64 LYS CG C 22.171 0.034 1 734 64 64 LYS CD C 29.047 0.013 1 735 64 64 LYS CE C 41.713 0.044 1 736 64 64 LYS N N 119.155 0.071 1 737 65 65 ASP H H 7.963 0.002 1 738 65 65 ASP HA H 4.714 0.003 1 739 65 65 ASP HB2 H 2.413 0.001 2 740 65 65 ASP HB3 H 2.820 0.010 2 741 65 65 ASP C C 175.195 0.012 1 742 65 65 ASP CA C 54.204 0.097 1 743 65 65 ASP CB C 40.564 0.035 1 744 65 65 ASP N N 117.882 0.018 1 745 66 66 ASN H H 8.184 0.002 1 746 66 66 ASN HA H 4.659 0.008 1 747 66 66 ASN HB2 H 3.455 0.007 2 748 66 66 ASN HB3 H 2.787 0.003 2 749 66 66 ASN HD21 H 8.453 0.003 1 750 66 66 ASN HD22 H 7.376 0.002 1 751 66 66 ASN C C 176.046 0.011 1 752 66 66 ASN CA C 52.799 0.082 1 753 66 66 ASN CB C 39.054 0.037 1 754 66 66 ASN N N 122.091 0.032 1 755 66 66 ASN ND2 N 113.686 0.044 1 756 67 67 ALA H H 8.806 0.003 1 757 67 67 ALA HA H 4.295 0.007 1 758 67 67 ALA HB H 1.501 0.003 1 759 67 67 ALA C C 177.886 0.008 1 760 67 67 ALA CA C 54.049 0.090 1 761 67 67 ALA CB C 18.549 0.029 1 762 67 67 ALA N N 128.893 0.023 1 763 68 68 ASP H H 8.759 0.002 1 764 68 68 ASP HA H 4.823 0.005 1 765 68 68 ASP HB2 H 3.091 0.010 2 766 68 68 ASP HB3 H 2.798 0.005 2 767 68 68 ASP C C 173.310 0.008 1 768 68 68 ASP CA C 54.202 0.051 1 769 68 68 ASP CB C 40.892 0.024 1 770 68 68 ASP N N 116.612 0.025 1 771 69 69 PHE H H 7.912 0.002 1 772 69 69 PHE HA H 5.741 0.005 1 773 69 69 PHE HB2 H 3.113 0.010 2 774 69 69 PHE HB3 H 2.859 0.007 2 775 69 69 PHE HD1 H 7.059 0.006 3 776 69 69 PHE HD2 H 7.059 0.006 3 777 69 69 PHE HE1 H 7.059 0.006 3 778 69 69 PHE HE2 H 7.059 0.006 3 779 69 69 PHE HZ H 6.990 0.006 1 780 69 69 PHE C C 173.860 0.005 1 781 69 69 PHE CA C 56.192 0.049 1 782 69 69 PHE CB C 43.496 0.046 1 783 69 69 PHE CD1 C 132.196 0.030 3 784 69 69 PHE CD2 C 132.196 0.030 3 785 69 69 PHE CE1 C 130.710 0.070 3 786 69 69 PHE CE2 C 130.710 0.070 3 787 69 69 PHE CZ C 129.393 0.069 1 788 69 69 PHE N N 119.640 0.017 1 789 70 70 ALA H H 8.298 0.002 1 790 70 70 ALA HA H 4.321 0.002 1 791 70 70 ALA HB H 1.190 0.004 1 792 70 70 ALA C C 171.945 0.005 1 793 70 70 ALA CA C 51.573 0.051 1 794 70 70 ALA CB C 23.273 0.017 1 795 70 70 ALA N N 130.226 0.023 1 796 71 71 LEU H H 7.217 0.002 1 797 71 71 LEU HA H 5.120 0.008 1 798 71 71 LEU HB2 H 1.446 0.007 1 799 71 71 LEU HB3 H 1.446 0.007 1 800 71 71 LEU HG H 0.955 0.008 1 801 71 71 LEU HD1 H 0.547 0.005 2 802 71 71 LEU HD2 H 0.060 0.005 2 803 71 71 LEU C C 174.836 0.012 1 804 71 71 LEU CA C 53.348 0.039 1 805 71 71 LEU CB C 46.617 0.077 1 806 71 71 LEU CG C 28.460 0.050 1 807 71 71 LEU CD1 C 22.501 0.007 2 808 71 71 LEU CD2 C 26.370 0.009 2 809 71 71 LEU N N 122.090 0.018 1 810 72 72 ILE H H 8.211 0.002 1 811 72 72 ILE HA H 4.336 0.005 1 812 72 72 ILE HB H 1.468 0.004 1 813 72 72 ILE HG12 H 1.260 0.004 2 814 72 72 ILE HG13 H 0.776 0.005 2 815 72 72 ILE HG2 H 0.612 0.003 1 816 72 72 ILE HD1 H 0.607 0.002 1 817 72 72 ILE C C 175.377 0.016 1 818 72 72 ILE CA C 60.236 0.023 1 819 72 72 ILE CB C 42.355 0.029 1 820 72 72 ILE CG1 C 27.298 0.010 1 821 72 72 ILE CG2 C 17.726 0.007 1 822 72 72 ILE CD1 C 13.124 0.008 1 823 72 72 ILE N N 123.189 0.025 1 824 73 73 GLY H H 9.202 0.002 1 825 73 73 GLY HA2 H 3.408 0.006 2 826 73 73 GLY HA3 H 5.161 0.009 2 827 73 73 GLY C C 172.626 0.003 1 828 73 73 GLY CA C 44.213 0.044 1 829 73 73 GLY N N 114.189 0.038 1 830 74 74 ILE H H 9.279 0.003 1 831 74 74 ILE HA H 3.873 0.004 1 832 74 74 ILE HB H 1.393 0.007 1 833 74 74 ILE HG12 H 1.036 0.007 2 834 74 74 ILE HG13 H 0.367 0.003 2 835 74 74 ILE HG2 H 0.669 0.003 1 836 74 74 ILE HD1 H 0.051 0.004 1 837 74 74 ILE C C 174.792 0.018 1 838 74 74 ILE CA C 61.660 0.041 1 839 74 74 ILE CB C 37.394 0.022 1 840 74 74 ILE CG1 C 26.371 0.031 1 841 74 74 ILE CG2 C 18.554 0.009 1 842 74 74 ILE CD1 C 15.075 0.004 1 843 74 74 ILE N N 126.577 0.013 1 844 75 75 ASP H H 8.592 0.002 1 845 75 75 ASP HA H 5.213 0.006 1 846 75 75 ASP HB2 H 2.066 0.009 2 847 75 75 ASP HB3 H 3.081 0.008 2 848 75 75 ASP C C 175.696 0.019 1 849 75 75 ASP CA C 52.425 0.074 1 850 75 75 ASP CB C 41.673 0.052 1 851 75 75 ASP N N 129.040 0.037 1 852 76 76 ARG H H 8.842 0.003 1 853 76 76 ARG HA H 4.346 0.005 1 854 76 76 ARG HB2 H 1.925 0.012 1 855 76 76 ARG HB3 H 1.925 0.012 1 856 76 76 ARG HG2 H 1.646 0.013 2 857 76 76 ARG HG3 H 1.412 0.008 2 858 76 76 ARG HD2 H 2.664 0.003 2 859 76 76 ARG HD3 H 2.009 0.007 2 860 76 76 ARG C C 174.562 0.002 1 861 76 76 ARG CA C 58.885 0.076 1 862 76 76 ARG CB C 32.732 0.061 1 863 76 76 ARG CG C 27.845 0.003 1 864 76 76 ARG CD C 43.443 0.007 1 865 76 76 ARG N N 128.762 0.054 1 866 77 77 ASP H H 8.256 0.002 1 867 77 77 ASP HA H 4.473 0.004 1 868 77 77 ASP HB2 H 3.270 0.004 2 869 77 77 ASP HB3 H 2.127 0.007 2 870 77 77 ASP C C 173.969 0.050 1 871 77 77 ASP CA C 56.139 0.068 1 872 77 77 ASP CB C 42.541 0.020 1 873 77 77 ASP N N 128.451 0.021 1 874 78 78 GLU H H 8.010 0.002 1 875 78 78 GLU HA H 5.060 0.002 1 876 78 78 GLU HB2 H 1.907 0.003 2 877 78 78 GLU HB3 H 1.762 0.006 2 878 78 78 GLU HG2 H 2.821 0.006 2 879 78 78 GLU HG3 H 2.167 0.008 2 880 78 78 GLU C C 174.225 0.050 1 881 78 78 GLU CA C 54.220 0.019 1 882 78 78 GLU CB C 32.842 0.028 1 883 78 78 GLU CG C 37.691 0.016 1 884 78 78 GLU N N 114.796 0.021 1 885 79 79 PRO HA H 4.579 0.003 1 886 79 79 PRO HB2 H 2.510 0.003 2 887 79 79 PRO HB3 H 2.197 0.005 2 888 79 79 PRO HG2 H 2.210 0.004 2 889 79 79 PRO HG3 H 2.008 0.004 2 890 79 79 PRO HD2 H 3.985 0.002 2 891 79 79 PRO HD3 H 3.582 0.005 2 892 79 79 PRO C C 177.508 0.012 1 893 79 79 PRO CA C 62.067 0.054 1 894 79 79 PRO CB C 33.096 0.018 1 895 79 79 PRO CG C 27.727 0.027 1 896 79 79 PRO CD C 51.050 0.020 1 897 80 80 LEU H H 8.943 0.001 1 898 80 80 LEU HA H 3.927 0.004 1 899 80 80 LEU HB2 H 1.850 0.005 2 900 80 80 LEU HB3 H 1.706 0.009 2 901 80 80 LEU HG H 1.581 0.009 1 902 80 80 LEU HD1 H 1.064 0.008 2 903 80 80 LEU HD2 H 1.029 0.004 2 904 80 80 LEU C C 177.847 0.014 1 905 80 80 LEU CA C 59.188 0.073 1 906 80 80 LEU CB C 42.001 0.078 1 907 80 80 LEU CG C 27.313 0.050 1 908 80 80 LEU CD1 C 23.976 0.006 2 909 80 80 LEU CD2 C 25.749 0.039 2 910 80 80 LEU N N 122.209 0.019 1 911 81 81 GLU H H 9.534 0.002 1 912 81 81 GLU HA H 3.999 0.004 1 913 81 81 GLU HB2 H 2.072 0.005 1 914 81 81 GLU HB3 H 2.072 0.005 1 915 81 81 GLU HG2 H 2.361 0.003 1 916 81 81 GLU HG3 H 2.361 0.002 1 917 81 81 GLU C C 180.044 0.003 1 918 81 81 GLU CA C 60.552 0.057 1 919 81 81 GLU CB C 28.723 0.042 1 920 81 81 GLU CG C 36.320 0.011 1 921 81 81 GLU N N 115.361 0.022 1 922 82 82 LYS H H 7.332 0.001 1 923 82 82 LYS HA H 4.183 0.004 1 924 82 82 LYS HB2 H 1.975 0.007 2 925 82 82 LYS HB3 H 1.753 0.008 2 926 82 82 LYS HG2 H 1.579 0.007 2 927 82 82 LYS HG3 H 1.479 0.007 2 928 82 82 LYS HD2 H 1.691 0.004 1 929 82 82 LYS HD3 H 1.691 0.004 1 930 82 82 LYS HE2 H 3.003 0.008 1 931 82 82 LYS HE3 H 3.003 0.008 1 932 82 82 LYS C C 179.226 0.006 1 933 82 82 LYS CA C 58.248 0.078 1 934 82 82 LYS CB C 32.912 0.030 1 935 82 82 LYS CG C 25.369 0.033 1 936 82 82 LYS CD C 28.983 0.050 1 937 82 82 LYS CE C 41.950 0.050 1 938 82 82 LYS N N 118.582 0.013 1 939 83 83 VAL H H 7.743 0.001 1 940 83 83 VAL HA H 3.554 0.006 1 941 83 83 VAL HB H 2.026 0.007 1 942 83 83 VAL HG1 H 0.793 0.005 2 943 83 83 VAL HG2 H 0.847 0.005 2 944 83 83 VAL C C 178.331 0.005 1 945 83 83 VAL CA C 67.063 0.071 1 946 83 83 VAL CB C 31.497 0.034 1 947 83 83 VAL CG1 C 22.832 0.019 2 948 83 83 VAL CG2 C 22.883 0.014 2 949 83 83 VAL N N 122.971 0.010 1 950 84 84 LEU H H 8.706 0.002 1 951 84 84 LEU HA H 4.030 0.006 1 952 84 84 LEU HB2 H 1.848 0.005 2 953 84 84 LEU HB3 H 1.457 0.006 2 954 84 84 LEU HG H 1.731 0.005 1 955 84 84 LEU HD1 H 0.917 0.008 2 956 84 84 LEU HD2 H 0.887 0.007 2 957 84 84 LEU C C 180.647 0.002 1 958 84 84 LEU CA C 57.975 0.066 1 959 84 84 LEU CB C 42.010 0.039 1 960 84 84 LEU CG C 27.023 0.027 1 961 84 84 LEU CD1 C 25.863 0.005 2 962 84 84 LEU CD2 C 22.495 0.019 2 963 84 84 LEU N N 119.209 0.030 1 964 85 85 ALA H H 7.440 0.002 1 965 85 85 ALA HA H 4.198 0.005 1 966 85 85 ALA HB H 1.563 0.004 1 967 85 85 ALA C C 180.253 0.004 1 968 85 85 ALA CA C 54.947 0.079 1 969 85 85 ALA CB C 17.973 0.059 1 970 85 85 ALA N N 120.801 0.033 1 971 86 86 PHE H H 8.040 0.002 1 972 86 86 PHE HA H 4.905 0.004 1 973 86 86 PHE HB2 H 3.311 0.010 2 974 86 86 PHE HB3 H 3.467 0.009 2 975 86 86 PHE HD1 H 7.170 0.004 3 976 86 86 PHE HD2 H 7.170 0.004 3 977 86 86 PHE HE1 H 6.984 0.009 3 978 86 86 PHE HE2 H 6.984 0.009 3 979 86 86 PHE HZ H 6.907 0.007 1 980 86 86 PHE C C 179.015 0.037 1 981 86 86 PHE CA C 56.648 0.057 1 982 86 86 PHE CB C 39.249 0.061 1 983 86 86 PHE CD1 C 130.648 0.072 3 984 86 86 PHE CD2 C 130.648 0.072 3 985 86 86 PHE CE1 C 131.272 0.049 3 986 86 86 PHE CE2 C 131.272 0.049 3 987 86 86 PHE N N 123.035 0.010 1 988 87 87 ALA H H 8.453 0.002 1 989 87 87 ALA HA H 3.480 0.006 1 990 87 87 ALA HB H 1.284 0.005 1 991 87 87 ALA C C 179.800 0.006 1 992 87 87 ALA CA C 55.183 0.066 1 993 87 87 ALA CB C 17.602 0.026 1 994 87 87 ALA N N 123.932 0.012 1 995 88 88 LYS H H 7.664 0.003 1 996 88 88 LYS HA H 4.030 0.004 1 997 88 88 LYS HB2 H 1.925 0.005 1 998 88 88 LYS HB3 H 1.925 0.005 1 999 88 88 LYS HG2 H 1.532 0.006 2 1000 88 88 LYS HG3 H 1.453 0.007 2 1001 88 88 LYS HD2 H 1.694 0.007 1 1002 88 88 LYS HD3 H 1.694 0.007 1 1003 88 88 LYS HE2 H 2.970 0.009 1 1004 88 88 LYS HE3 H 2.970 0.009 1 1005 88 88 LYS C C 179.562 0.025 1 1006 88 88 LYS CA C 59.063 0.077 1 1007 88 88 LYS CB C 32.466 0.064 1 1008 88 88 LYS CG C 24.897 0.010 1 1009 88 88 LYS CD C 29.516 0.052 1 1010 88 88 LYS CE C 41.536 0.050 1 1011 88 88 LYS N N 116.535 0.026 1 1012 89 89 SER H H 8.417 0.003 1 1013 89 89 SER HA H 4.271 0.003 1 1014 89 89 SER HB2 H 4.128 0.004 1 1015 89 89 SER HB3 H 4.128 0.004 1 1016 89 89 SER C C 177.004 0.007 1 1017 89 89 SER CA C 61.139 0.079 1 1018 89 89 SER CB C 63.327 0.039 1 1019 89 89 SER N N 113.619 0.021 1 1020 90 90 THR H H 7.710 0.001 1 1021 90 90 THR HA H 4.287 0.003 1 1022 90 90 THR HB H 3.899 0.002 1 1023 90 90 THR HG1 H 3.269 0.010 1 1024 90 90 THR HG2 H 1.261 0.003 1 1025 90 90 THR C C 176.074 0.020 1 1026 90 90 THR CA C 62.926 0.067 1 1027 90 90 THR CB C 70.563 0.047 1 1028 90 90 THR CG2 C 23.257 0.011 1 1029 90 90 THR N N 109.601 0.016 1 1030 91 91 GLY H H 7.609 0.001 1 1031 91 91 GLY HA2 H 3.749 0.004 2 1032 91 91 GLY HA3 H 3.926 0.004 2 1033 91 91 GLY C C 174.815 0.008 1 1034 91 91 GLY CA C 46.042 0.111 1 1035 91 91 GLY N N 110.243 0.019 1 1036 92 92 VAL H H 7.046 0.001 1 1037 92 92 VAL HA H 4.309 0.008 1 1038 92 92 VAL HB H 1.718 0.006 1 1039 92 92 VAL HG1 H 0.688 0.004 2 1040 92 92 VAL HG2 H 0.138 0.003 2 1041 92 92 VAL C C 178.372 0.010 1 1042 92 92 VAL CA C 60.696 0.070 1 1043 92 92 VAL CB C 32.337 0.050 1 1044 92 92 VAL CG1 C 22.269 0.013 2 1045 92 92 VAL CG2 C 16.663 0.016 2 1046 92 92 VAL N N 112.099 0.022 1 1047 93 93 THR H H 10.844 0.002 1 1048 93 93 THR HA H 4.457 0.004 1 1049 93 93 THR HB H 4.585 0.003 1 1050 93 93 THR HG2 H 1.140 0.003 1 1051 93 93 THR C C 175.115 0.004 1 1052 93 93 THR CA C 61.280 0.098 1 1053 93 93 THR CB C 70.314 0.060 1 1054 93 93 THR CG2 C 20.970 0.027 1 1055 93 93 THR N N 114.289 0.029 1 1056 94 94 TYR H H 6.391 0.002 1 1057 94 94 TYR HA H 3.740 0.004 1 1058 94 94 TYR HB2 H 0.636 0.006 2 1059 94 94 TYR HB3 H 1.714 0.010 2 1060 94 94 TYR HD1 H 6.841 0.006 3 1061 94 94 TYR HD2 H 6.841 0.006 3 1062 94 94 TYR HE1 H 6.500 0.008 3 1063 94 94 TYR HE2 H 6.500 0.008 3 1064 94 94 TYR C C 171.563 0.050 1 1065 94 94 TYR CA C 53.080 0.022 1 1066 94 94 TYR CB C 34.195 0.030 1 1067 94 94 TYR CD1 C 134.883 0.034 3 1068 94 94 TYR CD2 C 134.883 0.034 3 1069 94 94 TYR CE1 C 118.021 0.050 3 1070 94 94 TYR CE2 C 118.021 0.050 3 1071 94 94 TYR N N 122.050 0.016 1 1072 95 95 PRO HA H 4.105 0.004 1 1073 95 95 PRO HB2 H 2.017 0.007 2 1074 95 95 PRO HB3 H 2.271 0.005 2 1075 95 95 PRO HG2 H 2.189 0.007 2 1076 95 95 PRO HG3 H 1.917 0.013 2 1077 95 95 PRO HD2 H 3.379 0.009 2 1078 95 95 PRO HD3 H 3.117 0.004 2 1079 95 95 PRO C C 175.152 0.002 1 1080 95 95 PRO CA C 63.799 0.065 1 1081 95 95 PRO CB C 32.919 0.079 1 1082 95 95 PRO CG C 27.878 0.037 1 1083 95 95 PRO CD C 50.518 0.017 1 1084 96 96 LEU H H 8.256 0.004 1 1085 96 96 LEU HA H 5.143 0.004 1 1086 96 96 LEU HB2 H 1.402 0.004 2 1087 96 96 LEU HB3 H 1.042 0.004 2 1088 96 96 LEU HG H 1.398 0.002 1 1089 96 96 LEU HD1 H 0.540 0.005 2 1090 96 96 LEU HD2 H 0.453 0.004 2 1091 96 96 LEU C C 176.072 0.004 1 1092 96 96 LEU CA C 52.794 0.063 1 1093 96 96 LEU CB C 45.567 0.014 1 1094 96 96 LEU CG C 27.118 0.050 1 1095 96 96 LEU CD1 C 24.877 0.038 2 1096 96 96 LEU CD2 C 25.791 0.007 2 1097 96 96 LEU N N 122.325 0.062 1 1098 97 97 GLY H H 9.177 0.002 1 1099 97 97 GLY HA2 H 3.390 0.006 2 1100 97 97 GLY HA3 H 5.059 0.008 2 1101 97 97 GLY C C 171.546 0.004 1 1102 97 97 GLY CA C 44.069 0.057 1 1103 97 97 GLY N N 107.295 0.022 1 1104 98 98 LEU H H 8.106 0.003 1 1105 98 98 LEU HA H 4.872 0.006 1 1106 98 98 LEU HB2 H 1.863 0.007 2 1107 98 98 LEU HB3 H 1.691 0.007 2 1108 98 98 LEU HG H 1.749 0.006 1 1109 98 98 LEU HD1 H 0.977 0.003 2 1110 98 98 LEU HD2 H 0.915 0.005 2 1111 98 98 LEU C C 176.132 0.003 1 1112 98 98 LEU CA C 54.460 0.082 1 1113 98 98 LEU CB C 43.567 0.031 1 1114 98 98 LEU CG C 28.341 0.027 1 1115 98 98 LEU CD1 C 25.551 0.017 2 1116 98 98 LEU CD2 C 23.867 0.011 2 1117 98 98 LEU N N 118.550 0.066 1 1118 99 99 ASP H H 8.481 0.002 1 1119 99 99 ASP HA H 5.403 0.003 1 1120 99 99 ASP HB2 H 2.212 0.009 2 1121 99 99 ASP HB3 H 3.284 0.005 2 1122 99 99 ASP C C 175.069 0.050 1 1123 99 99 ASP CA C 51.057 0.037 1 1124 99 99 ASP CB C 42.069 0.028 1 1125 99 99 ASP N N 118.061 0.022 1 1126 100 100 PRO HA H 4.564 0.004 1 1127 100 100 PRO HB2 H 2.374 0.003 2 1128 100 100 PRO HB3 H 2.130 0.003 2 1129 100 100 PRO HG2 H 2.285 0.004 2 1130 100 100 PRO HG3 H 2.193 0.005 2 1131 100 100 PRO HD2 H 4.075 0.003 2 1132 100 100 PRO HD3 H 3.513 0.002 2 1133 100 100 PRO C C 179.600 0.002 1 1134 100 100 PRO CA C 64.020 0.055 1 1135 100 100 PRO CB C 31.455 0.025 1 1136 100 100 PRO CG C 27.777 0.026 1 1137 100 100 PRO CD C 51.207 0.014 1 1138 101 101 GLY H H 9.045 0.002 1 1139 101 101 GLY HA2 H 3.646 0.003 2 1140 101 101 GLY HA3 H 4.094 0.005 2 1141 101 101 GLY C C 173.600 0.010 1 1142 101 101 GLY CA C 46.175 0.158 1 1143 101 101 GLY N N 114.780 0.033 1 1144 102 102 ALA H H 8.257 0.002 1 1145 102 102 ALA HA H 4.376 0.008 1 1146 102 102 ALA HB H 1.538 0.004 1 1147 102 102 ALA C C 175.955 0.017 1 1148 102 102 ALA CA C 52.693 0.073 1 1149 102 102 ALA CB C 18.256 0.022 1 1150 102 102 ALA N N 117.089 0.028 1 1151 103 103 ASP H H 6.739 0.002 1 1152 103 103 ASP HA H 4.444 0.004 1 1153 103 103 ASP HB2 H 2.727 0.005 2 1154 103 103 ASP HB3 H 2.951 0.005 2 1155 103 103 ASP C C 179.021 0.002 1 1156 103 103 ASP CA C 57.935 0.083 1 1157 103 103 ASP CB C 41.368 0.033 1 1158 103 103 ASP N N 118.691 0.018 1 1159 104 104 ILE H H 11.476 0.002 1 1160 104 104 ILE HA H 3.682 0.005 1 1161 104 104 ILE HB H 1.588 0.008 1 1162 104 104 ILE HG12 H 1.820 0.008 2 1163 104 104 ILE HG13 H 0.682 0.009 2 1164 104 104 ILE HG2 H 0.120 0.005 1 1165 104 104 ILE HD1 H 0.890 0.005 1 1166 104 104 ILE C C 179.321 0.076 1 1167 104 104 ILE CA C 66.522 0.066 1 1168 104 104 ILE CB C 36.754 0.042 1 1169 104 104 ILE CG1 C 29.539 0.023 1 1170 104 104 ILE CG2 C 17.039 0.014 1 1171 104 104 ILE CD1 C 14.199 0.009 1 1172 104 104 ILE N N 126.075 0.018 1 1173 105 105 PHE H H 9.473 0.001 1 1174 105 105 PHE HA H 3.646 0.008 1 1175 105 105 PHE HB2 H 3.479 0.007 2 1176 105 105 PHE HB3 H 2.909 0.008 2 1177 105 105 PHE HD1 H 6.925 0.010 3 1178 105 105 PHE HD2 H 6.925 0.010 3 1179 105 105 PHE HE1 H 7.358 0.008 3 1180 105 105 PHE HE2 H 7.358 0.008 3 1181 105 105 PHE HZ H 6.892 0.001 1 1182 105 105 PHE C C 177.818 0.011 1 1183 105 105 PHE CA C 62.948 0.079 1 1184 105 105 PHE CB C 38.350 0.051 1 1185 105 105 PHE CD1 C 132.234 0.060 3 1186 105 105 PHE CD2 C 132.234 0.060 3 1187 105 105 PHE CE1 C 132.004 0.050 3 1188 105 105 PHE CE2 C 132.004 0.050 3 1189 105 105 PHE CZ C 129.699 0.019 1 1190 105 105 PHE N N 124.513 0.015 1 1191 106 106 ALA H H 8.418 0.002 1 1192 106 106 ALA HA H 4.927 0.005 1 1193 106 106 ALA HB H 1.636 0.004 1 1194 106 106 ALA C C 179.271 0.024 1 1195 106 106 ALA CA C 52.672 0.064 1 1196 106 106 ALA CB C 19.093 0.023 1 1197 106 106 ALA N N 115.835 0.024 1 1198 107 107 LYS H H 8.106 0.002 1 1199 107 107 LYS HA H 4.145 0.004 1 1200 107 107 LYS HB2 H 1.663 0.011 2 1201 107 107 LYS HB3 H 2.272 0.007 2 1202 107 107 LYS HG2 H 2.079 0.006 2 1203 107 107 LYS HG3 H 1.560 0.006 2 1204 107 107 LYS HD2 H 1.909 0.006 2 1205 107 107 LYS HD3 H 1.770 0.005 2 1206 107 107 LYS HE2 H 3.332 0.002 2 1207 107 107 LYS HE3 H 3.141 0.003 2 1208 107 107 LYS C C 176.006 0.016 1 1209 107 107 LYS CA C 57.980 0.079 1 1210 107 107 LYS CB C 33.041 0.078 1 1211 107 107 LYS CG C 25.808 0.031 1 1212 107 107 LYS CD C 30.044 0.030 1 1213 107 107 LYS CE C 42.523 0.025 1 1214 107 107 LYS N N 116.823 0.022 1 1215 108 108 TYR H H 7.811 0.002 1 1216 108 108 TYR HA H 4.311 0.005 1 1217 108 108 TYR HB2 H 2.518 0.004 1 1218 108 108 TYR HB3 H 2.517 0.004 1 1219 108 108 TYR HD1 H 7.309 0.007 3 1220 108 108 TYR HD2 H 7.309 0.007 3 1221 108 108 TYR HE1 H 6.741 0.007 3 1222 108 108 TYR HE2 H 6.741 0.007 3 1223 108 108 TYR C C 176.010 0.050 1 1224 108 108 TYR CA C 59.270 0.070 1 1225 108 108 TYR CB C 40.965 0.023 1 1226 108 108 TYR CD1 C 133.501 0.056 3 1227 108 108 TYR CD2 C 133.501 0.056 3 1228 108 108 TYR CE1 C 119.805 0.024 3 1229 108 108 TYR CE2 C 119.805 0.024 3 1230 108 108 TYR N N 114.793 0.019 1 1231 109 109 ALA H H 8.595 0.004 1 1232 109 109 ALA HA H 4.760 0.005 1 1233 109 109 ALA HB H 0.163 0.003 1 1234 109 109 ALA C C 174.711 0.016 1 1235 109 109 ALA CA C 50.276 0.065 1 1236 109 109 ALA CB C 21.924 0.009 1 1237 109 109 ALA N N 125.709 0.016 1 1238 110 110 LEU H H 7.814 0.002 1 1239 110 110 LEU HA H 4.137 0.006 1 1240 110 110 LEU HB2 H 1.629 0.008 2 1241 110 110 LEU HB3 H 1.590 0.001 2 1242 110 110 LEU HG H 1.589 0.005 1 1243 110 110 LEU HD1 H 0.874 0.002 2 1244 110 110 LEU HD2 H 0.931 0.007 2 1245 110 110 LEU C C 179.153 0.006 1 1246 110 110 LEU CA C 55.164 0.090 1 1247 110 110 LEU CB C 42.292 0.055 1 1248 110 110 LEU CG C 27.320 0.050 1 1249 110 110 LEU CD1 C 22.783 0.013 2 1250 110 110 LEU CD2 C 25.852 0.004 2 1251 110 110 LEU N N 117.834 0.027 1 1252 111 111 ARG H H 8.655 0.003 1 1253 111 111 ARG HA H 3.916 0.003 1 1254 111 111 ARG HB2 H 1.845 0.004 1 1255 111 111 ARG HB3 H 1.845 0.004 1 1256 111 111 ARG HG2 H 1.928 0.005 2 1257 111 111 ARG HG3 H 1.735 0.005 2 1258 111 111 ARG HD2 H 3.346 0.004 2 1259 111 111 ARG HD3 H 3.235 0.002 2 1260 111 111 ARG C C 176.962 0.001 1 1261 111 111 ARG CA C 60.538 0.050 1 1262 111 111 ARG CB C 30.424 0.038 1 1263 111 111 ARG CG C 29.939 0.017 1 1264 111 111 ARG CD C 43.038 0.031 1 1265 111 111 ARG N N 119.787 0.030 1 1266 112 112 ASP H H 8.205 0.002 1 1267 112 112 ASP HA H 4.662 0.004 1 1268 112 112 ASP HB2 H 2.610 0.005 2 1269 112 112 ASP HB3 H 2.819 0.003 2 1270 112 112 ASP C C 176.387 0.050 1 1271 112 112 ASP CA C 52.833 0.102 1 1272 112 112 ASP CB C 40.135 0.052 1 1273 112 112 ASP N N 113.338 0.028 1 1274 113 113 ALA H H 7.919 0.001 1 1275 113 113 ALA HA H 4.347 0.006 1 1276 113 113 ALA HB H 1.582 0.005 1 1277 113 113 ALA C C 177.740 0.050 1 1278 113 113 ALA CA C 51.983 0.042 1 1279 113 113 ALA CB C 20.558 0.027 1 1280 113 113 ALA N N 122.885 0.025 1 1281 114 114 GLY HA2 H 4.143 0.009 2 1282 114 114 GLY HA3 H 3.907 0.004 2 1283 114 114 GLY CA C 45.480 0.016 1 1284 115 115 ILE H H 8.253 0.002 1 1285 115 115 ILE HA H 4.119 0.004 1 1286 115 115 ILE HB H 1.634 0.005 1 1287 115 115 ILE HG12 H 1.045 0.004 2 1288 115 115 ILE HG13 H 0.959 0.007 2 1289 115 115 ILE HG2 H 0.849 0.006 1 1290 115 115 ILE HD1 H 0.729 0.004 1 1291 115 115 ILE CA C 60.788 0.050 1 1292 115 115 ILE CB C 39.651 0.032 1 1293 115 115 ILE CG1 C 29.641 0.003 1 1294 115 115 ILE CG2 C 20.374 0.018 1 1295 115 115 ILE CD1 C 16.583 0.007 1 1296 115 115 ILE N N 122.165 0.038 1 1297 116 116 THR H H 7.033 0.001 1 1298 116 116 THR HA H 4.101 0.006 1 1299 116 116 THR HB H 3.948 0.015 1 1300 116 116 THR HG2 H 1.281 0.004 1 1301 116 116 THR CA C 62.947 0.019 1 1302 116 116 THR CB C 69.031 0.018 1 1303 116 116 THR CG2 C 22.055 0.013 1 1304 116 116 THR N N 110.198 0.030 1 1305 117 117 ARG H H 8.250 0.006 1 1306 117 117 ARG HA H 4.997 0.010 1 1307 117 117 ARG HB2 H 2.346 0.005 2 1308 117 117 ARG HB3 H 2.040 0.027 2 1309 117 117 ARG HG2 H 1.901 0.010 2 1310 117 117 ARG HG3 H 1.568 0.009 2 1311 117 117 ARG HD2 H 2.527 0.010 2 1312 117 117 ARG HD3 H 2.171 0.002 2 1313 117 117 ARG C C 173.296 0.017 1 1314 117 117 ARG CA C 56.468 0.062 1 1315 117 117 ARG CB C 31.949 0.050 1 1316 117 117 ARG CD C 43.279 0.050 1 1317 117 117 ARG N N 130.624 0.078 1 1318 118 118 ASN H H 7.730 0.003 1 1319 118 118 ASN HA H 6.127 0.008 1 1320 118 118 ASN HB2 H 3.078 0.007 2 1321 118 118 ASN HB3 H 2.377 0.006 2 1322 118 118 ASN HD21 H 7.112 0.002 1 1323 118 118 ASN HD22 H 6.323 0.002 1 1324 118 118 ASN C C 173.805 0.007 1 1325 118 118 ASN CA C 51.759 0.066 1 1326 118 118 ASN CB C 41.892 0.034 1 1327 118 118 ASN N N 118.226 0.023 1 1328 118 118 ASN ND2 N 112.414 0.065 1 1329 119 119 VAL H H 9.269 0.002 1 1330 119 119 VAL HA H 4.766 0.005 1 1331 119 119 VAL HB H 1.973 0.008 1 1332 119 119 VAL HG1 H 1.197 0.006 2 1333 119 119 VAL HG2 H 1.133 0.008 2 1334 119 119 VAL C C 173.809 0.008 1 1335 119 119 VAL CA C 60.808 0.055 1 1336 119 119 VAL CB C 35.887 0.030 1 1337 119 119 VAL CG1 C 21.075 0.017 2 1338 119 119 VAL CG2 C 21.487 0.029 2 1339 119 119 VAL N N 120.477 0.017 1 1340 120 120 LEU H H 8.829 0.002 1 1341 120 120 LEU HA H 5.350 0.005 1 1342 120 120 LEU HB2 H 1.878 0.010 2 1343 120 120 LEU HB3 H 0.980 0.012 2 1344 120 120 LEU HG H 1.288 0.006 1 1345 120 120 LEU HD1 H 0.882 0.007 2 1346 120 120 LEU HD2 H 0.810 0.006 2 1347 120 120 LEU C C 174.606 0.008 1 1348 120 120 LEU CA C 53.563 0.033 1 1349 120 120 LEU CB C 46.211 0.037 1 1350 120 120 LEU CG C 27.510 0.050 1 1351 120 120 LEU CD1 C 23.318 0.025 2 1352 120 120 LEU CD2 C 26.190 0.010 2 1353 120 120 LEU N N 128.017 0.050 1 1354 121 121 ILE H H 9.659 0.001 1 1355 121 121 ILE HA H 4.799 0.005 1 1356 121 121 ILE HB H 1.824 0.006 1 1357 121 121 ILE HG12 H 1.592 0.011 2 1358 121 121 ILE HG13 H 0.691 0.009 2 1359 121 121 ILE HG2 H 1.036 0.006 1 1360 121 121 ILE HD1 H 0.830 0.004 1 1361 121 121 ILE C C 174.731 0.014 1 1362 121 121 ILE CA C 60.450 0.045 1 1363 121 121 ILE CB C 41.651 0.048 1 1364 121 121 ILE CG1 C 29.585 0.007 1 1365 121 121 ILE CG2 C 17.113 0.009 1 1366 121 121 ILE CD1 C 15.377 0.006 1 1367 121 121 ILE N N 131.629 0.012 1 1368 122 122 ASP H H 9.128 0.002 1 1369 122 122 ASP HA H 4.513 0.003 1 1370 122 122 ASP HB2 H 3.511 0.005 2 1371 122 122 ASP HB3 H 2.639 0.005 2 1372 122 122 ASP C C 177.586 0.003 1 1373 122 122 ASP CA C 52.442 0.047 1 1374 122 122 ASP CB C 41.476 0.019 1 1375 122 122 ASP N N 124.197 0.022 1 1376 123 123 ARG H H 7.870 0.002 1 1377 123 123 ARG HA H 4.186 0.003 1 1378 123 123 ARG HB2 H 1.709 0.015 2 1379 123 123 ARG HB3 H 1.570 0.014 2 1380 123 123 ARG HG2 H 1.145 0.011 1 1381 123 123 ARG HG3 H 1.145 0.011 1 1382 123 123 ARG HD2 H 3.077 0.010 2 1383 123 123 ARG HD3 H 2.964 0.006 2 1384 123 123 ARG C C 178.717 0.015 1 1385 123 123 ARG CA C 58.243 0.064 1 1386 123 123 ARG CB C 30.783 0.006 1 1387 123 123 ARG CG C 29.442 0.050 1 1388 123 123 ARG CD C 43.677 0.010 1 1389 123 123 ARG N N 113.396 0.041 1 1390 124 124 GLU H H 8.155 0.004 1 1391 124 124 GLU HA H 4.310 0.002 1 1392 124 124 GLU HB2 H 2.229 0.009 2 1393 124 124 GLU HB3 H 2.102 0.005 2 1394 124 124 GLU HG2 H 2.222 0.002 1 1395 124 124 GLU HG3 H 2.222 0.002 1 1396 124 124 GLU C C 176.034 0.008 1 1397 124 124 GLU CA C 56.164 0.086 1 1398 124 124 GLU CB C 30.541 0.033 1 1399 124 124 GLU CG C 37.194 0.050 1 1400 124 124 GLU N N 117.427 0.023 1 1401 125 125 GLY H H 8.094 0.002 1 1402 125 125 GLY HA2 H 3.360 0.005 2 1403 125 125 GLY HA3 H 4.308 0.005 2 1404 125 125 GLY C C 174.204 0.009 1 1405 125 125 GLY CA C 45.160 0.059 1 1406 125 125 GLY N N 105.681 0.022 1 1407 126 126 LYS H H 8.502 0.002 1 1408 126 126 LYS HA H 4.647 0.007 1 1409 126 126 LYS HB2 H 1.939 0.008 2 1410 126 126 LYS HB3 H 1.384 0.006 2 1411 126 126 LYS HG2 H 1.285 0.006 2 1412 126 126 LYS HG3 H 1.195 0.007 2 1413 126 126 LYS HD2 H 1.607 0.010 1 1414 126 126 LYS HD3 H 1.608 0.010 1 1415 126 126 LYS HE2 H 2.925 0.003 1 1416 126 126 LYS HE3 H 2.925 0.003 1 1417 126 126 LYS C C 176.390 0.002 1 1418 126 126 LYS CA C 55.393 0.060 1 1419 126 126 LYS CB C 33.569 0.021 1 1420 126 126 LYS CG C 25.751 0.032 1 1421 126 126 LYS CD C 29.138 0.011 1 1422 126 126 LYS CE C 41.892 0.028 1 1423 126 126 LYS N N 122.326 0.012 1 1424 127 127 ILE H H 8.739 0.005 1 1425 127 127 ILE HA H 4.048 0.012 1 1426 127 127 ILE HB H 2.028 0.008 1 1427 127 127 ILE HG12 H 1.942 0.008 1 1428 127 127 ILE HG13 H 1.944 0.008 1 1429 127 127 ILE HG2 H 0.808 0.004 1 1430 127 127 ILE HD1 H 0.957 0.007 1 1431 127 127 ILE C C 177.735 0.011 1 1432 127 127 ILE CA C 63.200 0.077 1 1433 127 127 ILE CB C 38.106 0.026 1 1434 127 127 ILE CG1 C 29.423 0.050 1 1435 127 127 ILE CG2 C 18.223 0.015 1 1436 127 127 ILE CD1 C 14.309 0.005 1 1437 127 127 ILE N N 121.946 0.029 1 1438 128 128 VAL H H 9.397 0.002 1 1439 128 128 VAL HA H 4.695 0.004 1 1440 128 128 VAL HB H 2.204 0.004 1 1441 128 128 VAL HG1 H 1.003 0.005 2 1442 128 128 VAL HG2 H 0.813 0.004 2 1443 128 128 VAL C C 175.968 0.007 1 1444 128 128 VAL CA C 61.535 0.052 1 1445 128 128 VAL CB C 33.996 0.017 1 1446 128 128 VAL CG1 C 22.508 0.013 2 1447 128 128 VAL CG2 C 19.928 0.005 2 1448 128 128 VAL N N 122.026 0.015 1 1449 129 129 LYS H H 7.708 0.001 1 1450 129 129 LYS HA H 4.359 0.005 1 1451 129 129 LYS HB2 H 1.933 0.007 2 1452 129 129 LYS HB3 H 1.592 0.009 2 1453 129 129 LYS HG2 H 1.279 0.004 2 1454 129 129 LYS HG3 H 1.578 0.007 2 1455 129 129 LYS HD2 H 1.779 0.007 2 1456 129 129 LYS HD3 H 1.608 0.005 2 1457 129 129 LYS HE2 H 2.846 0.005 2 1458 129 129 LYS HE3 H 2.923 0.004 2 1459 129 129 LYS C C 172.896 0.016 1 1460 129 129 LYS CA C 57.322 0.071 1 1461 129 129 LYS CB C 36.802 0.026 1 1462 129 129 LYS CG C 25.536 0.032 1 1463 129 129 LYS CD C 28.787 0.049 1 1464 129 129 LYS CE C 41.538 0.025 1 1465 129 129 LYS N N 121.635 0.014 1 1466 130 130 LEU H H 8.301 0.002 1 1467 130 130 LEU HA H 5.140 0.007 1 1468 130 130 LEU HB2 H 1.480 0.012 2 1469 130 130 LEU HB3 H 1.034 0.010 2 1470 130 130 LEU HG H 1.159 0.004 1 1471 130 130 LEU HD1 H 0.536 0.007 2 1472 130 130 LEU HD2 H 0.335 0.005 2 1473 130 130 LEU C C 176.956 0.005 1 1474 130 130 LEU CA C 53.572 0.095 1 1475 130 130 LEU CB C 44.700 0.043 1 1476 130 130 LEU CG C 25.740 0.050 1 1477 130 130 LEU CD1 C 25.108 0.033 2 1478 130 130 LEU CD2 C 25.598 0.007 2 1479 130 130 LEU N N 126.219 0.016 1 1480 131 131 THR H H 9.298 0.004 1 1481 131 131 THR HA H 5.136 0.002 1 1482 131 131 THR HB H 4.640 0.002 1 1483 131 131 THR HG2 H 1.192 0.004 1 1484 131 131 THR C C 175.492 0.050 1 1485 131 131 THR CA C 61.033 0.038 1 1486 131 131 THR CB C 70.922 0.026 1 1487 131 131 THR CG2 C 21.528 0.017 1 1488 131 131 THR N N 113.484 0.029 1 1489 132 132 ARG HA H 5.150 0.007 1 1490 132 132 ARG HB2 H 1.971 0.007 2 1491 132 132 ARG HB3 H 1.883 0.007 2 1492 132 132 ARG HG2 H 1.635 0.005 2 1493 132 132 ARG HG3 H 1.882 0.005 2 1494 132 132 ARG HD2 H 3.450 0.002 2 1495 132 132 ARG HD3 H 3.278 0.008 2 1496 132 132 ARG CA C 55.585 0.030 1 1497 132 132 ARG CB C 33.035 0.050 1 1498 132 132 ARG CG C 27.872 0.029 1 1499 132 132 ARG CD C 43.226 0.037 1 1500 133 133 LEU H H 8.167 0.003 1 1501 133 133 LEU HA H 4.302 0.001 1 1502 133 133 LEU HB2 H 1.694 0.005 2 1503 133 133 LEU HB3 H 2.007 0.008 2 1504 133 133 LEU HG H 1.755 0.007 1 1505 133 133 LEU HD1 H 1.047 0.006 2 1506 133 133 LEU HD2 H 0.986 0.005 2 1507 133 133 LEU CA C 56.200 0.029 1 1508 133 133 LEU CB C 41.616 0.003 1 1509 133 133 LEU CG C 27.079 0.011 1 1510 133 133 LEU CD1 C 25.281 0.068 2 1511 133 133 LEU CD2 C 23.494 0.012 2 1512 133 133 LEU N N 118.967 0.054 1 1513 134 134 TYR H H 7.805 0.003 1 1514 134 134 TYR HA H 4.963 0.010 1 1515 134 134 TYR HB2 H 2.771 0.016 2 1516 134 134 TYR HB3 H 2.736 0.010 2 1517 134 134 TYR HD1 H 6.944 0.004 3 1518 134 134 TYR HD2 H 6.944 0.004 3 1519 134 134 TYR HE1 H 6.270 0.003 3 1520 134 134 TYR HE2 H 6.270 0.003 3 1521 134 134 TYR CA C 57.154 0.020 1 1522 134 134 TYR CB C 38.948 0.015 1 1523 134 134 TYR CD1 C 132.286 0.055 3 1524 134 134 TYR CD2 C 132.286 0.055 3 1525 134 134 TYR CE1 C 117.298 0.032 3 1526 134 134 TYR CE2 C 117.298 0.032 3 1527 134 134 TYR N N 124.816 0.038 1 1528 135 135 ASN HA H 4.415 0.002 1 1529 135 135 ASN HB2 H 2.881 0.008 1 1530 135 135 ASN HB3 H 2.879 0.009 1 1531 135 135 ASN HD21 H 7.691 0.002 1 1532 135 135 ASN HD22 H 7.133 0.001 1 1533 135 135 ASN CA C 51.995 0.014 1 1534 135 135 ASN CB C 40.521 0.024 1 1535 135 135 ASN ND2 N 114.145 0.044 1 1536 136 136 GLU HA H 3.694 0.005 1 1537 136 136 GLU HB2 H 1.975 0.002 1 1538 136 136 GLU HB3 H 1.975 0.002 1 1539 136 136 GLU HG2 H 2.223 0.003 2 1540 136 136 GLU HG3 H 2.167 0.004 2 1541 136 136 GLU C C 178.797 0.006 1 1542 136 136 GLU CA C 61.052 0.055 1 1543 136 136 GLU CB C 29.353 0.024 1 1544 136 136 GLU CG C 36.826 0.025 1 1545 137 137 GLU H H 8.364 0.002 1 1546 137 137 GLU HA H 4.176 0.003 1 1547 137 137 GLU HB2 H 2.163 0.005 2 1548 137 137 GLU HB3 H 2.088 0.006 2 1549 137 137 GLU HG2 H 2.320 0.003 1 1550 137 137 GLU HG3 H 2.320 0.003 1 1551 137 137 GLU C C 179.707 0.014 1 1552 137 137 GLU CA C 59.800 0.073 1 1553 137 137 GLU CB C 29.284 0.048 1 1554 137 137 GLU CG C 36.785 0.004 1 1555 137 137 GLU N N 120.717 0.013 1 1556 138 138 GLU H H 8.448 0.002 1 1557 138 138 GLU HA H 4.190 0.006 1 1558 138 138 GLU HB2 H 2.184 0.004 2 1559 138 138 GLU HB3 H 2.148 0.007 2 1560 138 138 GLU HG2 H 2.375 0.006 1 1561 138 138 GLU HG3 H 2.375 0.006 1 1562 138 138 GLU C C 179.927 0.034 1 1563 138 138 GLU CA C 59.129 0.082 1 1564 138 138 GLU CB C 30.064 0.024 1 1565 138 138 GLU CG C 37.058 0.024 1 1566 138 138 GLU N N 122.448 0.017 1 1567 139 139 PHE H H 8.895 0.004 1 1568 139 139 PHE HA H 4.171 0.003 1 1569 139 139 PHE HB2 H 3.366 0.011 2 1570 139 139 PHE HB3 H 3.057 0.011 2 1571 139 139 PHE HD1 H 7.416 0.010 3 1572 139 139 PHE HD2 H 7.416 0.010 3 1573 139 139 PHE HE1 H 7.304 0.008 3 1574 139 139 PHE HE2 H 7.304 0.008 3 1575 139 139 PHE HZ H 6.873 0.008 1 1576 139 139 PHE C C 177.370 0.025 1 1577 139 139 PHE CA C 62.690 0.070 1 1578 139 139 PHE CB C 39.579 0.029 1 1579 139 139 PHE CD1 C 132.130 0.050 3 1580 139 139 PHE CD2 C 132.130 0.050 3 1581 139 139 PHE CE1 C 131.738 0.043 3 1582 139 139 PHE CE2 C 131.738 0.043 3 1583 139 139 PHE CZ C 129.180 0.051 1 1584 139 139 PHE N N 122.454 0.037 1 1585 140 140 ALA H H 8.240 0.002 1 1586 140 140 ALA HA H 4.100 0.004 1 1587 140 140 ALA HB H 1.589 0.004 1 1588 140 140 ALA C C 181.270 0.007 1 1589 140 140 ALA CA C 55.203 0.075 1 1590 140 140 ALA CB C 17.716 0.041 1 1591 140 140 ALA N N 120.155 0.029 1 1592 141 141 SER H H 7.835 0.003 1 1593 141 141 SER HA H 4.267 0.007 1 1594 141 141 SER HB2 H 4.078 0.003 1 1595 141 141 SER HB3 H 4.078 0.003 1 1596 141 141 SER C C 176.895 0.059 1 1597 141 141 SER CA C 61.291 0.119 1 1598 141 141 SER CB C 62.690 0.036 1 1599 141 141 SER N N 114.095 0.050 1 1600 142 142 LEU H H 7.833 0.001 1 1601 142 142 LEU HA H 3.908 0.004 1 1602 142 142 LEU HB2 H 2.237 0.012 2 1603 142 142 LEU HB3 H 1.285 0.007 2 1604 142 142 LEU HG H 1.390 0.006 1 1605 142 142 LEU HD1 H 0.817 0.008 2 1606 142 142 LEU HD2 H 0.849 0.007 2 1607 142 142 LEU C C 176.876 0.005 1 1608 142 142 LEU CA C 58.757 0.066 1 1609 142 142 LEU CB C 41.653 0.058 1 1610 142 142 LEU CG C 27.143 0.050 1 1611 142 142 LEU CD1 C 26.183 0.009 2 1612 142 142 LEU CD2 C 24.387 0.005 2 1613 142 142 LEU N N 126.764 0.015 1 1614 143 143 VAL H H 8.010 0.003 1 1615 143 143 VAL HA H 3.174 0.005 1 1616 143 143 VAL HB H 2.001 0.011 1 1617 143 143 VAL HG1 H 0.908 0.007 2 1618 143 143 VAL HG2 H 0.595 0.004 2 1619 143 143 VAL C C 178.479 0.001 1 1620 143 143 VAL CA C 66.864 0.068 1 1621 143 143 VAL CB C 32.350 0.035 1 1622 143 143 VAL CG1 C 21.516 0.006 2 1623 143 143 VAL CG2 C 23.428 0.005 2 1624 143 143 VAL N N 119.066 0.041 1 1625 144 144 GLN H H 7.935 0.001 1 1626 144 144 GLN HA H 4.028 0.005 1 1627 144 144 GLN HB2 H 1.908 0.007 1 1628 144 144 GLN HB3 H 1.908 0.007 1 1629 144 144 GLN C C 178.335 0.050 1 1630 144 144 GLN CA C 59.591 0.098 1 1631 144 144 GLN CB C 32.906 0.077 1 1632 144 144 GLN N N 118.170 0.017 1 1633 145 145 GLN H H 7.986 0.002 1 1634 145 145 GLN HA H 4.029 0.005 1 1635 145 145 GLN HB2 H 2.196 0.005 2 1636 145 145 GLN HB3 H 1.952 0.003 2 1637 145 145 GLN HG2 H 2.455 0.005 2 1638 145 145 GLN HG3 H 2.270 0.001 2 1639 145 145 GLN HE21 H 6.967 0.010 1 1640 145 145 GLN HE22 H 6.384 0.003 1 1641 145 145 GLN C C 178.686 0.001 1 1642 145 145 GLN CA C 59.270 0.076 1 1643 145 145 GLN CB C 27.587 0.048 1 1644 145 145 GLN CG C 33.484 0.025 1 1645 145 145 GLN N N 119.839 0.028 1 1646 145 145 GLN NE2 N 108.282 0.018 1 1647 146 146 ILE H H 8.171 0.002 1 1648 146 146 ILE HA H 3.345 0.005 1 1649 146 146 ILE HB H 1.713 0.010 1 1650 146 146 ILE HG12 H 1.886 0.006 2 1651 146 146 ILE HG13 H 0.708 0.007 2 1652 146 146 ILE HG2 H 0.268 0.005 1 1653 146 146 ILE HD1 H 0.893 0.005 1 1654 146 146 ILE C C 177.393 0.018 1 1655 146 146 ILE CA C 66.902 0.063 1 1656 146 146 ILE CB C 38.281 0.028 1 1657 146 146 ILE CG1 C 31.688 0.030 1 1658 146 146 ILE CG2 C 18.196 0.005 1 1659 146 146 ILE CD1 C 15.529 0.008 1 1660 146 146 ILE N N 119.900 0.035 1 1661 147 147 ASN H H 7.896 0.002 1 1662 147 147 ASN HA H 4.196 0.004 1 1663 147 147 ASN HB2 H 3.105 0.007 2 1664 147 147 ASN HB3 H 2.788 0.004 2 1665 147 147 ASN HD21 H 7.476 0.001 1 1666 147 147 ASN HD22 H 6.831 0.003 1 1667 147 147 ASN C C 179.035 0.014 1 1668 147 147 ASN CA C 56.348 0.073 1 1669 147 147 ASN CB C 38.062 0.051 1 1670 147 147 ASN N N 116.163 0.017 1 1671 147 147 ASN ND2 N 111.267 0.032 1 1672 148 148 GLU H H 8.311 0.002 1 1673 148 148 GLU HA H 3.970 0.002 1 1674 148 148 GLU HB2 H 2.176 0.005 2 1675 148 148 GLU HB3 H 2.084 0.002 2 1676 148 148 GLU HG2 H 2.442 0.013 2 1677 148 148 GLU HG3 H 2.313 0.013 2 1678 148 148 GLU C C 179.964 0.008 1 1679 148 148 GLU CA C 59.340 0.060 1 1680 148 148 GLU CB C 29.572 0.037 1 1681 148 148 GLU CG C 36.439 0.099 1 1682 148 148 GLU N N 118.645 0.015 1 1683 149 149 MET H H 8.527 0.003 1 1684 149 149 MET HA H 4.140 0.006 1 1685 149 149 MET HB2 H 2.268 0.007 2 1686 149 149 MET HB3 H 2.135 0.005 2 1687 149 149 MET HG2 H 3.018 0.006 2 1688 149 149 MET HG3 H 2.631 0.006 2 1689 149 149 MET HE H 2.138 0.005 1 1690 149 149 MET C C 179.419 0.008 1 1691 149 149 MET CA C 59.040 0.037 1 1692 149 149 MET CB C 35.293 0.029 1 1693 149 149 MET CG C 32.233 0.027 1 1694 149 149 MET CE C 17.623 0.002 1 1695 149 149 MET N N 119.218 0.018 1 1696 150 150 LEU H H 7.917 0.002 1 1697 150 150 LEU HA H 4.245 0.006 1 1698 150 150 LEU HB2 H 1.550 0.004 2 1699 150 150 LEU HB3 H 1.375 0.006 2 1700 150 150 LEU HG H 1.553 0.005 1 1701 150 150 LEU HD1 H 0.773 0.006 2 1702 150 150 LEU HD2 H -0.091 0.004 2 1703 150 150 LEU C C 178.141 0.010 1 1704 150 150 LEU CA C 55.824 0.081 1 1705 150 150 LEU CB C 41.533 0.059 1 1706 150 150 LEU CG C 26.719 0.050 1 1707 150 150 LEU CD1 C 22.820 0.010 2 1708 150 150 LEU CD2 C 25.610 0.006 2 1709 150 150 LEU N N 118.078 0.024 1 1710 151 151 LYS H H 7.466 0.002 1 1711 151 151 LYS HA H 4.181 0.002 1 1712 151 151 LYS HB2 H 1.912 0.004 1 1713 151 151 LYS HB3 H 1.912 0.004 1 1714 151 151 LYS HG2 H 1.555 0.004 2 1715 151 151 LYS HG3 H 1.489 0.004 2 1716 151 151 LYS HD2 H 1.680 0.006 1 1717 151 151 LYS HD3 H 1.680 0.006 1 1718 151 151 LYS HE2 H 2.962 0.004 1 1719 151 151 LYS HE3 H 2.962 0.004 1 1720 151 151 LYS C C 177.029 0.004 1 1721 151 151 LYS CA C 57.490 0.071 1 1722 151 151 LYS CB C 32.921 0.041 1 1723 151 151 LYS CG C 24.882 0.050 1 1724 151 151 LYS N N 120.096 0.019 1 1725 152 152 GLU H H 7.820 0.001 1 1726 152 152 GLU HA H 4.264 0.006 1 1727 152 152 GLU HB2 H 2.075 0.006 2 1728 152 152 GLU HB3 H 2.056 0.006 2 1729 152 152 GLU HG2 H 2.439 0.016 2 1730 152 152 GLU HG3 H 2.318 0.017 2 1731 152 152 GLU C C 177.259 0.015 1 1732 152 152 GLU CA C 57.070 0.072 1 1733 152 152 GLU CB C 30.385 0.036 1 1734 152 152 GLU CG C 36.532 0.039 1 1735 152 152 GLU N N 120.188 0.013 1 1736 153 153 GLY H H 8.278 0.002 1 1737 153 153 GLY HA2 H 3.939 0.007 1 1738 153 153 GLY HA3 H 3.939 0.007 1 1739 153 153 GLY C C 174.204 0.050 1 1740 153 153 GLY CA C 45.327 0.083 1 1741 153 153 GLY N N 109.046 0.022 1 1742 158 158 HIS HA H 4.606 0.008 1 1743 158 158 HIS C C 174.423 0.007 1 1744 158 158 HIS CA C 56.235 0.112 1 1745 158 158 HIS CB C 31.028 0.050 1 1746 159 159 HIS H H 7.943 0.003 1 1747 159 159 HIS C C 179.815 0.050 1 1748 159 159 HIS CA C 57.820 0.050 1 1749 159 159 HIS CB C 31.125 0.050 1 1750 159 159 HIS N N 125.848 0.020 1 stop_ save_