data_17927 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus ; _BMRB_accession_number 17927 _BMRB_flat_file_name bmr17927.str _Entry_type original _Submission_date 2011-09-09 _Accession_date 2011-09-09 _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 Seidel R. D. . 3 Hillerich B. . . 4 Gizzi A. . . 5 Kar A. . . 6 LaFleur J. . . 7 Chamala S. . . 8 Foti R. . . 9 Villegas G. . . 10 Evans B. . . 11 Zencheck W. . . 12 Girvin M. E. . 13 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" 849 "13C chemical shifts" 644 "15N chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-10 original author . stop_ _Original_release_date 2011-10-10 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a putative thiol-disulfide oxidoreductase 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 Seidel R. D. . 3 Hillerich B. . . 4 Gizzi A. . . 5 Kar A. . . 6 LaFleur J. . . 7 Chamala S. . . 8 Foti R. . . 9 Villegas G. . . 10 Evans B. . . 11 Zencheck W. . . 12 Girvin M. E. . 13 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 thiol-disulfide oxidoreductase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative thiol-disulfide oxidoreductase' $putative_thiol-disulfide_oxidoreductase 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_thiol-disulfide_oxidoreductase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common putative_thiol-disulfide_oxidoreductase _Molecular_mass 17183.805 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 152 _Mol_residue_sequence ; MSLRSGNPSAASFSYPDING KTVSLADLKGKYIYIDVWAT WCGPCRGELPALKELEEKYA GKDIHFVSLSCDKNKKAWEN MVTKDQLKGIQLHMGTDRTF MDAYLINGIPRFILLDRDGK IISANMTRPSDPKTAEKFNE LLGLEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 ARG 5 SER 6 GLY 7 ASN 8 PRO 9 SER 10 ALA 11 ALA 12 SER 13 PHE 14 SER 15 TYR 16 PRO 17 ASP 18 ILE 19 ASN 20 GLY 21 LYS 22 THR 23 VAL 24 SER 25 LEU 26 ALA 27 ASP 28 LEU 29 LYS 30 GLY 31 LYS 32 TYR 33 ILE 34 TYR 35 ILE 36 ASP 37 VAL 38 TRP 39 ALA 40 THR 41 TRP 42 CYS 43 GLY 44 PRO 45 CYS 46 ARG 47 GLY 48 GLU 49 LEU 50 PRO 51 ALA 52 LEU 53 LYS 54 GLU 55 LEU 56 GLU 57 GLU 58 LYS 59 TYR 60 ALA 61 GLY 62 LYS 63 ASP 64 ILE 65 HIS 66 PHE 67 VAL 68 SER 69 LEU 70 SER 71 CYS 72 ASP 73 LYS 74 ASN 75 LYS 76 LYS 77 ALA 78 TRP 79 GLU 80 ASN 81 MET 82 VAL 83 THR 84 LYS 85 ASP 86 GLN 87 LEU 88 LYS 89 GLY 90 ILE 91 GLN 92 LEU 93 HIS 94 MET 95 GLY 96 THR 97 ASP 98 ARG 99 THR 100 PHE 101 MET 102 ASP 103 ALA 104 TYR 105 LEU 106 ILE 107 ASN 108 GLY 109 ILE 110 PRO 111 ARG 112 PHE 113 ILE 114 LEU 115 LEU 116 ASP 117 ARG 118 ASP 119 GLY 120 LYS 121 ILE 122 ILE 123 SER 124 ALA 125 ASN 126 MET 127 THR 128 ARG 129 PRO 130 SER 131 ASP 132 PRO 133 LYS 134 THR 135 ALA 136 GLU 137 LYS 138 PHE 139 ASN 140 GLU 141 LEU 142 LEU 143 GLY 144 LEU 145 GLU 146 GLY 147 HIS 148 HIS 149 HIS 150 HIS 151 HIS 152 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LJA "Solution Structure Of A Putative Thiol-Disulfide Oxidoreductase From Bacteroides Vulgatus" 100.00 152 100.00 100.00 7.52e-109 EMBL CDF17378 "uncharacterized protein BN728_01787 [Bacteroides vulgatus CAG:6]" 78.95 120 97.50 98.33 6.16e-80 EMBL CUN52396 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 93.42 449 100.00 100.00 1.47e-98 EMBL CUP75658 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 78.95 120 99.17 100.00 1.96e-82 EMBL CUQ21146 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 93.42 449 100.00 100.00 1.08e-98 GB ABR39649 "putative thiol-disulfide oxidoreductase [Bacteroides vulgatus ATCC 8482]" 93.42 449 100.00 100.00 1.47e-98 GB AII64815 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 93.42 449 97.18 98.59 5.10e-96 GB AII68048 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 93.42 449 97.18 98.59 5.68e-96 GB ALA73774 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 93.42 449 97.18 98.59 5.68e-96 GB ALK83822 "Thiol:disulfide interchange protein [Bacteroides vulgatus]" 93.42 457 100.00 100.00 1.54e-98 REF WP_005848950 "MULTISPECIES: thiol-disulfide oxidoreductase [Bacteroides]" 93.42 449 100.00 100.00 1.08e-98 REF WP_007836144 "MULTISPECIES: thiol-disulfide oxidoreductase [Bacteroides]" 93.42 449 97.18 98.59 5.68e-96 REF WP_007856260 "thiol-disulfide oxidoreductase [Bacteroides dorei]" 93.42 449 97.18 98.59 5.32e-96 REF WP_011965399 "thiol-disulfide oxidoreductase [Bacteroides vulgatus]" 93.42 449 100.00 100.00 1.47e-98 REF WP_025018063 "thiol-disulfide oxidoreductase [Bacteroides sartorii]" 93.42 449 98.59 99.30 1.44e-97 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $putative_thiol-disulfide_oxidoreductase 'Bacteroides vulgatus' 821 Bacteria . Bacteroides vulgatus BVU_1977 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_thiol-disulfide_oxidoreductase '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 5.8, 1mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_thiol-disulfide_oxidoreductase 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' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 50mM NaCl, pD5.4, 1mM DTT, 1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_thiol-disulfide_oxidoreductase 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' EDTA 1 mM 'natural abundance' D2O 100 % '[U-100% 2H]' DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Orekhov, Jaravine, Maxim, Kazimiercsuk' . . stop_ loop_ _Task processing stop_ _Details 'Processing of NUS data' save_ save_MDDGUI _Saveframe_category software _Name MDDGUI _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Gutmanas, Arrowsmith' . . stop_ loop_ _Task processing stop_ _Details 'Processing of NUS data' 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' 70 . mM pH 5.8 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C 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 'putative thiol-disulfide oxidoreductase' _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 4.121 0.000 1 2 2 2 SER HB2 H 3.989 0.005 1 3 2 2 SER HB3 H 3.982 0.010 1 4 2 2 SER CA C 57.293 0.000 1 5 2 2 SER CB C 63.545 0.000 1 6 3 3 LEU HA H 4.432 0.005 1 7 3 3 LEU HB2 H 1.659 0.005 1 8 3 3 LEU HB3 H 1.659 0.005 1 9 3 3 LEU HD1 H 0.917 0.005 2 10 3 3 LEU HD2 H 0.910 0.006 2 11 3 3 LEU C C 177.383 0.005 1 12 3 3 LEU CA C 55.575 0.142 1 13 3 3 LEU CB C 42.584 0.116 1 14 3 3 LEU CD1 C 23.732 0.004 2 15 3 3 LEU CD2 C 23.754 0.019 2 16 4 4 ARG H H 8.410 0.002 1 17 4 4 ARG HA H 4.384 0.004 1 18 4 4 ARG HB2 H 1.892 0.008 2 19 4 4 ARG HB3 H 1.795 0.008 2 20 4 4 ARG HG2 H 1.673 0.004 1 21 4 4 ARG HG3 H 1.673 0.004 1 22 4 4 ARG HD2 H 3.233 0.001 1 23 4 4 ARG HD3 H 3.233 0.001 1 24 4 4 ARG C C 176.410 0.008 1 25 4 4 ARG CA C 56.269 0.143 1 26 4 4 ARG CB C 30.842 0.074 1 27 4 4 ARG CG C 27.183 0.000 1 28 4 4 ARG CD C 43.308 0.014 1 29 4 4 ARG N N 122.080 0.083 1 30 5 5 SER H H 8.292 0.003 1 31 5 5 SER HA H 4.423 0.004 1 32 5 5 SER HB2 H 3.914 0.000 2 33 5 5 SER HB3 H 3.868 0.000 2 34 5 5 SER C C 175.039 0.012 1 35 5 5 SER CA C 58.605 0.110 1 36 5 5 SER CB C 64.044 0.176 1 37 5 5 SER N N 117.023 0.024 1 38 6 6 GLY H H 8.446 0.002 1 39 6 6 GLY HA2 H 3.979 0.008 1 40 6 6 GLY HA3 H 3.979 0.008 1 41 6 6 GLY C C 173.654 0.009 1 42 6 6 GLY CA C 45.273 0.129 1 43 6 6 GLY N N 110.718 0.026 1 44 7 7 ASN H H 8.273 0.001 1 45 7 7 ASN HA H 5.024 0.004 1 46 7 7 ASN HB2 H 2.845 0.007 2 47 7 7 ASN HB3 H 2.690 0.009 2 48 7 7 ASN HD21 H 7.603 0.005 1 49 7 7 ASN HD22 H 6.979 0.002 1 50 7 7 ASN C C 173.672 0.000 1 51 7 7 ASN CA C 51.357 0.060 1 52 7 7 ASN CB C 38.927 0.045 1 53 7 7 ASN N N 119.287 0.026 1 54 7 7 ASN ND2 N 112.992 0.015 1 55 8 8 PRO HA H 4.447 0.004 1 56 8 8 PRO HB2 H 2.235 0.005 2 57 8 8 PRO HB3 H 1.902 0.004 2 58 8 8 PRO HG2 H 1.903 0.004 1 59 8 8 PRO HG3 H 1.903 0.003 1 60 8 8 PRO HD2 H 3.798 0.002 2 61 8 8 PRO HD3 H 3.701 0.003 2 62 8 8 PRO C C 176.899 0.005 1 63 8 8 PRO CA C 63.429 0.065 1 64 8 8 PRO CB C 32.216 0.045 1 65 8 8 PRO CG C 27.288 0.005 1 66 8 8 PRO CD C 50.673 0.022 1 67 9 9 SER H H 8.336 0.002 1 68 9 9 SER HA H 4.415 0.008 1 69 9 9 SER HB2 H 3.911 0.000 2 70 9 9 SER HB3 H 3.866 0.000 2 71 9 9 SER C C 174.714 0.014 1 72 9 9 SER CA C 58.488 0.103 1 73 9 9 SER CB C 64.048 0.182 1 74 9 9 SER N N 115.642 0.025 1 75 10 10 ALA H H 8.137 0.003 1 76 10 10 ALA HA H 4.262 0.006 1 77 10 10 ALA HB H 1.354 0.008 1 78 10 10 ALA C C 177.233 0.001 1 79 10 10 ALA CA C 53.230 0.089 1 80 10 10 ALA CB C 19.187 0.095 1 81 10 10 ALA N N 126.808 0.031 1 82 11 11 ALA H H 7.851 0.002 1 83 11 11 ALA HA H 4.261 0.006 1 84 11 11 ALA HB H 1.337 0.010 1 85 11 11 ALA C C 177.469 0.023 1 86 11 11 ALA CA C 52.475 0.126 1 87 11 11 ALA CB C 19.485 0.065 1 88 11 11 ALA N N 120.449 0.028 1 89 12 12 SER H H 7.990 0.003 1 90 12 12 SER HA H 4.312 0.005 1 91 12 12 SER HB2 H 3.691 0.007 2 92 12 12 SER HB3 H 3.690 0.007 2 93 12 12 SER C C 173.593 0.014 1 94 12 12 SER CA C 58.099 0.109 1 95 12 12 SER CB C 63.320 0.162 1 96 12 12 SER N N 114.186 0.022 1 97 13 13 PHE H H 7.147 0.002 1 98 13 13 PHE HA H 4.780 0.007 1 99 13 13 PHE HB2 H 3.189 0.006 2 100 13 13 PHE HB3 H 2.996 0.008 2 101 13 13 PHE HD1 H 7.266 0.005 3 102 13 13 PHE HD2 H 7.266 0.005 3 103 13 13 PHE HE1 H 7.136 0.009 3 104 13 13 PHE HE2 H 7.136 0.009 3 105 13 13 PHE HZ H 6.948 0.007 1 106 13 13 PHE C C 174.220 0.006 1 107 13 13 PHE CA C 56.717 0.093 1 108 13 13 PHE CB C 41.151 0.061 1 109 13 13 PHE CD1 C 132.916 0.025 3 110 13 13 PHE CD2 C 132.916 0.025 3 111 13 13 PHE CE1 C 131.326 0.000 3 112 13 13 PHE CE2 C 131.326 0.000 3 113 13 13 PHE CZ C 128.966 0.017 1 114 13 13 PHE N N 118.092 0.016 1 115 14 14 SER H H 7.616 0.005 1 116 14 14 SER HA H 5.162 0.011 1 117 14 14 SER HB2 H 3.462 0.005 1 118 14 14 SER HB3 H 3.462 0.005 1 119 14 14 SER C C 172.626 0.002 1 120 14 14 SER CA C 57.390 0.102 1 121 14 14 SER CB C 64.518 0.138 1 122 14 14 SER N N 116.456 0.021 1 123 15 15 TYR H H 8.558 0.005 1 124 15 15 TYR HA H 5.206 0.001 1 125 15 15 TYR HB2 H 3.216 0.011 2 126 15 15 TYR HB3 H 2.205 0.006 2 127 15 15 TYR HD1 H 6.942 0.010 3 128 15 15 TYR HD2 H 6.942 0.010 3 129 15 15 TYR HE1 H 6.647 0.005 3 130 15 15 TYR HE2 H 6.647 0.005 3 131 15 15 TYR C C 172.543 0.000 1 132 15 15 TYR CA C 55.946 0.052 1 133 15 15 TYR CB C 43.227 0.060 1 134 15 15 TYR CD1 C 133.360 0.027 3 135 15 15 TYR CD2 C 133.360 0.027 3 136 15 15 TYR CE1 C 117.640 0.052 3 137 15 15 TYR CE2 C 117.640 0.052 3 138 15 15 TYR N N 122.384 0.022 1 139 16 16 PRO HA H 5.109 0.011 1 140 16 16 PRO HB2 H 2.157 0.010 1 141 16 16 PRO HB3 H 2.157 0.010 1 142 16 16 PRO HG2 H 2.459 0.007 2 143 16 16 PRO HG3 H 2.258 0.004 2 144 16 16 PRO HD2 H 4.531 0.010 2 145 16 16 PRO HD3 H 3.919 0.007 2 146 16 16 PRO C C 176.475 0.006 1 147 16 16 PRO CA C 61.981 0.057 1 148 16 16 PRO CB C 32.662 0.100 1 149 16 16 PRO CG C 27.531 0.030 1 150 16 16 PRO CD C 50.474 0.027 1 151 17 17 ASP H H 8.643 0.002 1 152 17 17 ASP HA H 5.739 0.006 1 153 17 17 ASP HB2 H 3.672 0.007 2 154 17 17 ASP HB3 H 2.733 0.009 2 155 17 17 ASP C C 180.740 0.009 1 156 17 17 ASP CA C 51.717 0.083 1 157 17 17 ASP CB C 42.561 0.062 1 158 17 17 ASP N N 119.834 0.021 1 159 18 18 ILE H H 8.450 0.004 1 160 18 18 ILE HA H 4.451 0.008 1 161 18 18 ILE HB H 1.773 0.009 1 162 18 18 ILE HG12 H 1.353 0.006 2 163 18 18 ILE HG13 H 1.276 0.010 2 164 18 18 ILE HG2 H 0.898 0.009 1 165 18 18 ILE HD1 H 0.480 0.006 1 166 18 18 ILE C C 175.742 0.040 1 167 18 18 ILE CA C 61.894 0.088 1 168 18 18 ILE CB C 39.240 0.053 1 169 18 18 ILE CG1 C 29.041 0.012 1 170 18 18 ILE CG2 C 17.413 0.018 1 171 18 18 ILE CD1 C 14.926 0.012 1 172 18 18 ILE N N 118.340 0.064 1 173 19 19 ASN H H 8.376 0.002 1 174 19 19 ASN HA H 5.015 0.010 1 175 19 19 ASN HB2 H 3.051 0.007 2 176 19 19 ASN HB3 H 2.948 0.014 2 177 19 19 ASN HD21 H 8.144 0.005 1 178 19 19 ASN HD22 H 7.019 0.002 1 179 19 19 ASN C C 175.892 0.000 1 180 19 19 ASN CA C 53.307 0.105 1 181 19 19 ASN CB C 39.825 0.116 1 182 19 19 ASN N N 119.377 0.027 1 183 19 19 ASN ND2 N 115.884 0.018 1 184 20 20 GLY H H 8.539 0.002 1 185 20 20 GLY HA2 H 3.827 0.010 2 186 20 20 GLY HA3 H 4.333 0.007 2 187 20 20 GLY C C 174.285 0.001 1 188 20 20 GLY CA C 45.793 0.142 1 189 20 20 GLY N N 109.535 0.026 1 190 21 21 LYS H H 8.608 0.003 1 191 21 21 LYS HA H 4.443 0.007 1 192 21 21 LYS HB2 H 1.981 0.011 2 193 21 21 LYS HB3 H 1.868 0.014 2 194 21 21 LYS HG2 H 1.478 0.001 2 195 21 21 LYS HG3 H 1.315 0.005 2 196 21 21 LYS C C 176.537 0.007 1 197 21 21 LYS CA C 55.444 0.104 1 198 21 21 LYS CB C 32.754 0.106 1 199 21 21 LYS CG C 24.890 0.000 1 200 21 21 LYS N N 124.675 0.023 1 201 22 22 THR H H 8.595 0.003 1 202 22 22 THR HA H 4.087 0.012 1 203 22 22 THR HB H 3.937 0.004 1 204 22 22 THR HG2 H 0.983 0.006 1 205 22 22 THR C C 174.431 0.002 1 206 22 22 THR CA C 64.292 0.119 1 207 22 22 THR CB C 69.069 0.118 1 208 22 22 THR CG2 C 22.413 0.002 1 209 22 22 THR N N 120.666 0.021 1 210 23 23 VAL H H 8.937 0.001 1 211 23 23 VAL HA H 4.192 0.007 1 212 23 23 VAL HB H 2.229 0.013 1 213 23 23 VAL HG1 H 0.951 0.010 2 214 23 23 VAL HG2 H 1.026 0.005 2 215 23 23 VAL C C 174.244 0.021 1 216 23 23 VAL CA C 62.456 0.101 1 217 23 23 VAL CB C 33.791 0.047 1 218 23 23 VAL CG1 C 20.568 0.007 2 219 23 23 VAL CG2 C 21.432 0.010 2 220 23 23 VAL N N 131.207 0.048 1 221 24 24 SER H H 8.554 0.003 1 222 24 24 SER HA H 5.407 0.006 1 223 24 24 SER HB2 H 3.825 0.011 2 224 24 24 SER HB3 H 3.769 0.006 2 225 24 24 SER C C 176.169 0.017 1 226 24 24 SER CA C 55.135 0.116 1 227 24 24 SER CB C 65.646 0.116 1 228 24 24 SER N N 120.787 0.026 1 229 25 25 LEU H H 7.811 0.006 1 230 25 25 LEU HA H 3.687 0.007 1 231 25 25 LEU HB2 H 1.195 0.011 2 232 25 25 LEU HB3 H 1.528 0.012 2 233 25 25 LEU HD1 H 0.937 0.014 2 234 25 25 LEU HD2 H 0.888 0.009 2 235 25 25 LEU C C 179.364 0.001 1 236 25 25 LEU CA C 58.217 0.094 1 237 25 25 LEU CB C 40.538 0.082 1 238 25 25 LEU CD1 C 24.834 0.021 2 239 25 25 LEU CD2 C 24.937 0.031 2 240 25 25 LEU N N 124.332 0.020 1 241 26 26 ALA H H 8.099 0.002 1 242 26 26 ALA HA H 3.993 0.008 1 243 26 26 ALA HB H 1.366 0.006 1 244 26 26 ALA C C 179.719 0.011 1 245 26 26 ALA CA C 54.663 0.106 1 246 26 26 ALA CB C 18.323 0.082 1 247 26 26 ALA N N 119.799 0.062 1 248 27 27 ASP H H 7.572 0.001 1 249 27 27 ASP HA H 4.473 0.007 1 250 27 27 ASP HB2 H 2.984 0.014 2 251 27 27 ASP HB3 H 2.836 0.006 2 252 27 27 ASP C C 176.915 0.008 1 253 27 27 ASP CA C 56.251 0.110 1 254 27 27 ASP CB C 40.788 0.102 1 255 27 27 ASP N N 116.553 0.014 1 256 28 28 LEU H H 7.363 0.002 1 257 28 28 LEU HA H 4.233 0.007 1 258 28 28 LEU HB2 H 1.746 0.011 2 259 28 28 LEU HB3 H 1.516 0.006 2 260 28 28 LEU HG H 1.520 0.007 1 261 28 28 LEU HD1 H 0.658 0.006 2 262 28 28 LEU HD2 H 0.065 0.009 2 263 28 28 LEU C C 175.542 0.012 1 264 28 28 LEU CA C 53.706 0.095 1 265 28 28 LEU CB C 41.049 0.090 1 266 28 28 LEU CG C 26.146 0.000 1 267 28 28 LEU CD1 C 26.579 0.011 2 268 28 28 LEU CD2 C 20.460 0.008 2 269 28 28 LEU N N 118.950 0.016 1 270 29 29 LYS H H 6.780 0.001 1 271 29 29 LYS HA H 4.352 0.009 1 272 29 29 LYS HB2 H 1.862 0.009 1 273 29 29 LYS HB3 H 1.862 0.009 1 274 29 29 LYS HG2 H 1.628 0.008 2 275 29 29 LYS HG3 H 1.433 0.009 2 276 29 29 LYS HD2 H 1.763 0.008 1 277 29 29 LYS HD3 H 1.764 0.008 1 278 29 29 LYS HE2 H 3.015 0.003 1 279 29 29 LYS HE3 H 3.015 0.003 1 280 29 29 LYS C C 178.063 0.011 1 281 29 29 LYS CA C 57.777 0.112 1 282 29 29 LYS CB C 33.440 0.106 1 283 29 29 LYS CG C 25.194 0.003 1 284 29 29 LYS CD C 29.500 0.020 1 285 29 29 LYS CE C 41.962 0.000 1 286 29 29 LYS N N 118.429 0.016 1 287 30 30 GLY H H 9.398 0.003 1 288 30 30 GLY HA2 H 3.663 0.003 2 289 30 30 GLY HA3 H 4.647 0.007 2 290 30 30 GLY C C 173.801 0.003 1 291 30 30 GLY CA C 44.611 0.114 1 292 30 30 GLY N N 112.426 0.018 1 293 31 31 LYS H H 7.496 0.001 1 294 31 31 LYS HA H 4.152 0.008 1 295 31 31 LYS HB2 H 1.287 0.014 2 296 31 31 LYS HB3 H 1.196 0.014 2 297 31 31 LYS HD2 H 1.072 0.003 2 298 31 31 LYS HD3 H 0.735 0.013 2 299 31 31 LYS HE2 H 2.869 0.006 1 300 31 31 LYS HE3 H 2.869 0.006 1 301 31 31 LYS C C 173.862 0.008 1 302 31 31 LYS CA C 55.188 0.111 1 303 31 31 LYS CB C 36.968 0.075 1 304 31 31 LYS CD C 29.038 0.000 1 305 31 31 LYS CE C 41.864 0.000 1 306 31 31 LYS N N 119.295 0.014 1 307 32 32 TYR H H 7.521 0.003 1 308 32 32 TYR HA H 4.157 0.012 1 309 32 32 TYR HB2 H 2.856 0.014 2 310 32 32 TYR HB3 H 2.581 0.010 2 311 32 32 TYR HD1 H 7.384 0.010 3 312 32 32 TYR HD2 H 7.384 0.010 3 313 32 32 TYR HE1 H 6.834 0.008 3 314 32 32 TYR HE2 H 6.834 0.008 3 315 32 32 TYR C C 175.226 0.008 1 316 32 32 TYR CA C 60.590 0.075 1 317 32 32 TYR CB C 39.121 0.080 1 318 32 32 TYR CD1 C 133.029 0.039 3 319 32 32 TYR CD2 C 133.029 0.039 3 320 32 32 TYR CE1 C 118.237 0.041 3 321 32 32 TYR CE2 C 118.237 0.041 3 322 32 32 TYR N N 116.984 0.020 1 323 33 33 ILE H H 8.467 0.003 1 324 33 33 ILE HA H 4.907 0.009 1 325 33 33 ILE HB H 1.802 0.017 1 326 33 33 ILE HG2 H 0.881 0.004 1 327 33 33 ILE HD1 H 0.948 0.013 1 328 33 33 ILE C C 174.308 0.011 1 329 33 33 ILE CA C 60.702 0.059 1 330 33 33 ILE CB C 41.616 0.040 1 331 33 33 ILE CG2 C 19.144 0.013 1 332 33 33 ILE CD1 C 16.334 0.028 1 333 33 33 ILE N N 118.052 0.037 1 334 34 34 TYR H H 8.905 0.001 1 335 34 34 TYR HA H 5.526 0.010 1 336 34 34 TYR HB2 H 2.867 0.011 2 337 34 34 TYR HB3 H 2.320 0.010 2 338 34 34 TYR HD1 H 7.394 0.010 3 339 34 34 TYR HD2 H 7.394 0.010 3 340 34 34 TYR HE1 H 6.647 0.008 3 341 34 34 TYR HE2 H 6.647 0.008 3 342 34 34 TYR C C 174.245 0.000 1 343 34 34 TYR CA C 56.158 0.042 1 344 34 34 TYR CB C 40.133 0.079 1 345 34 34 TYR CD1 C 133.046 0.034 3 346 34 34 TYR CD2 C 133.046 0.034 3 347 34 34 TYR CE1 C 117.616 0.047 3 348 34 34 TYR CE2 C 117.616 0.047 3 349 34 34 TYR N N 130.242 0.020 1 350 35 35 ILE H H 9.445 0.002 1 351 35 35 ILE HA H 5.342 0.010 1 352 35 35 ILE HB H 1.666 0.007 1 353 35 35 ILE HG12 H 0.660 0.007 2 354 35 35 ILE HG13 H 1.661 0.011 2 355 35 35 ILE HG2 H 0.589 0.007 1 356 35 35 ILE HD1 H 0.769 0.008 1 357 35 35 ILE C C 174.520 0.030 1 358 35 35 ILE CA C 59.749 0.059 1 359 35 35 ILE CB C 40.899 0.058 1 360 35 35 ILE CG1 C 29.098 0.006 1 361 35 35 ILE CG2 C 17.652 0.014 1 362 35 35 ILE CD1 C 14.118 0.010 1 363 35 35 ILE N N 128.697 0.025 1 364 36 36 ASP H H 8.875 0.001 1 365 36 36 ASP HA H 4.848 0.007 1 366 36 36 ASP HB2 H 3.011 0.009 2 367 36 36 ASP HB3 H 2.465 0.008 2 368 36 36 ASP C C 174.385 0.006 1 369 36 36 ASP CA C 51.294 0.098 1 370 36 36 ASP CB C 41.778 0.070 1 371 36 36 ASP N N 123.675 0.032 1 372 37 37 VAL H H 8.603 0.004 1 373 37 37 VAL HA H 4.959 0.009 1 374 37 37 VAL HB H 1.973 0.011 1 375 37 37 VAL HG1 H 0.875 0.011 2 376 37 37 VAL HG2 H 0.794 0.009 2 377 37 37 VAL C C 175.046 0.001 1 378 37 37 VAL CA C 62.245 0.075 1 379 37 37 VAL CB C 31.807 0.035 1 380 37 37 VAL CG1 C 21.939 0.005 2 381 37 37 VAL CG2 C 21.820 0.013 2 382 37 37 VAL N N 127.159 0.081 1 383 38 38 TRP H H 8.562 0.002 1 384 38 38 TRP HA H 5.237 0.008 1 385 38 38 TRP HB2 H 3.191 0.014 2 386 38 38 TRP HB3 H 3.104 0.009 2 387 38 38 TRP HD1 H 7.067 0.009 1 388 38 38 TRP HE1 H 10.741 0.002 1 389 38 38 TRP HE3 H 7.007 0.000 1 390 38 38 TRP HZ2 H 7.105 0.009 1 391 38 38 TRP HZ3 H 7.060 0.000 1 392 38 38 TRP HH2 H 6.844 0.006 1 393 38 38 TRP C C 171.995 0.010 1 394 38 38 TRP CA C 55.207 0.052 1 395 38 38 TRP CB C 33.187 0.060 1 396 38 38 TRP CD1 C 125.682 0.035 1 397 38 38 TRP CE3 C 121.615 0.000 1 398 38 38 TRP CZ2 C 113.895 0.065 1 399 38 38 TRP CZ3 C 122.052 0.000 1 400 38 38 TRP CH2 C 124.054 0.028 1 401 38 38 TRP N N 124.161 0.030 1 402 38 38 TRP NE1 N 130.972 0.027 1 403 39 39 ALA H H 6.757 0.001 1 404 39 39 ALA HA H 3.678 0.014 1 405 39 39 ALA HB H 0.327 0.009 1 406 39 39 ALA C C 178.664 0.009 1 407 39 39 ALA CA C 51.466 0.124 1 408 39 39 ALA CB C 22.341 0.057 1 409 39 39 ALA N N 116.252 0.016 1 410 40 40 THR H H 9.639 0.001 1 411 40 40 THR HA H 3.907 0.011 1 412 40 40 THR HB H 4.132 0.008 1 413 40 40 THR HG2 H 1.537 0.008 1 414 40 40 THR C C 175.885 0.004 1 415 40 40 THR CA C 65.447 0.118 1 416 40 40 THR CB C 70.106 0.097 1 417 40 40 THR CG2 C 22.838 0.012 1 418 40 40 THR N N 114.321 0.018 1 419 41 41 TRP H H 6.401 0.002 1 420 41 41 TRP HA H 4.563 0.007 1 421 41 41 TRP HB2 H 3.764 0.009 2 422 41 41 TRP HB3 H 3.126 0.009 2 423 41 41 TRP HD1 H 7.257 0.008 1 424 41 41 TRP HE1 H 10.473 0.001 1 425 41 41 TRP HE3 H 7.457 0.006 1 426 41 41 TRP HZ2 H 7.378 0.005 1 427 41 41 TRP HZ3 H 7.267 0.012 1 428 41 41 TRP HH2 H 7.256 0.006 1 429 41 41 TRP C C 176.189 0.015 1 430 41 41 TRP CA C 54.698 0.091 1 431 41 41 TRP CB C 29.977 0.087 1 432 41 41 TRP CD1 C 128.363 0.016 1 433 41 41 TRP CE3 C 121.651 0.000 1 434 41 41 TRP CZ2 C 114.962 0.030 1 435 41 41 TRP CZ3 C 121.802 0.000 1 436 41 41 TRP CH2 C 125.499 0.031 1 437 41 41 TRP N N 114.483 0.016 1 438 41 41 TRP NE1 N 131.877 0.006 1 439 42 42 CYS H H 6.883 0.003 1 440 42 42 CYS HA H 4.568 0.011 1 441 42 42 CYS HB2 H 2.394 0.011 2 442 42 42 CYS HB3 H 1.503 0.012 2 443 42 42 CYS C C 175.726 0.018 1 444 42 42 CYS CA C 58.700 0.063 1 445 42 42 CYS CB C 27.121 0.036 1 446 42 42 CYS N N 123.536 0.018 1 447 43 43 GLY H H 9.653 0.003 1 448 43 43 GLY HA2 H 4.398 0.005 2 449 43 43 GLY HA3 H 3.915 0.005 2 450 43 43 GLY CA C 49.204 0.099 1 451 43 43 GLY N N 120.977 0.021 1 452 44 44 PRO HA H 4.487 0.008 1 453 44 44 PRO HB2 H 2.577 0.003 2 454 44 44 PRO HB3 H 1.900 0.010 2 455 44 44 PRO HG2 H 2.314 0.013 2 456 44 44 PRO HG3 H 2.120 0.005 2 457 44 44 PRO HD2 H 4.672 0.003 2 458 44 44 PRO HD3 H 3.792 0.004 2 459 44 44 PRO C C 179.956 0.031 1 460 44 44 PRO CA C 65.642 0.045 1 461 44 44 PRO CB C 32.578 0.060 1 462 44 44 PRO CG C 28.066 0.015 1 463 44 44 PRO CD C 51.664 0.030 1 464 45 45 CYS H H 7.676 0.002 1 465 45 45 CYS HA H 4.313 0.006 1 466 45 45 CYS HB2 H 3.365 0.010 2 467 45 45 CYS HB3 H 3.827 0.011 2 468 45 45 CYS C C 178.325 0.006 1 469 45 45 CYS CA C 63.392 0.037 1 470 45 45 CYS CB C 28.505 0.074 1 471 45 45 CYS N N 113.925 0.037 1 472 46 46 ARG H H 8.109 0.002 1 473 46 46 ARG HA H 4.069 0.012 1 474 46 46 ARG HB2 H 2.042 0.015 2 475 46 46 ARG HB3 H 2.222 0.011 2 476 46 46 ARG HG2 H 2.053 0.011 2 477 46 46 ARG HG3 H 1.503 0.009 2 478 46 46 ARG HD2 H 3.642 0.003 2 479 46 46 ARG HD3 H 3.425 0.001 2 480 46 46 ARG HE H 7.023 0.008 1 481 46 46 ARG C C 180.446 0.014 1 482 46 46 ARG CA C 59.785 0.110 1 483 46 46 ARG CB C 29.868 0.090 1 484 46 46 ARG CG C 28.286 0.035 1 485 46 46 ARG CD C 43.320 0.013 1 486 46 46 ARG N N 120.336 0.063 1 487 46 46 ARG NE N 84.960 0.039 1 488 47 47 GLY H H 8.466 0.002 1 489 47 47 GLY HA2 H 4.057 0.009 1 490 47 47 GLY HA3 H 4.057 0.009 1 491 47 47 GLY C C 175.258 0.006 1 492 47 47 GLY CA C 46.594 0.103 1 493 47 47 GLY N N 105.408 0.029 1 494 48 48 GLU H H 7.050 0.002 1 495 48 48 GLU HA H 4.525 0.010 1 496 48 48 GLU HB2 H 2.516 0.007 2 497 48 48 GLU HB3 H 2.012 0.012 2 498 48 48 GLU HG2 H 2.610 0.013 2 499 48 48 GLU HG3 H 2.400 0.009 2 500 48 48 GLU C C 176.535 0.000 1 501 48 48 GLU CA C 55.792 0.129 1 502 48 48 GLU CB C 30.982 0.080 1 503 48 48 GLU CG C 35.979 0.002 1 504 48 48 GLU N N 116.343 0.019 1 505 49 49 LEU H H 7.385 0.003 1 506 49 49 LEU HA H 4.152 0.009 1 507 49 49 LEU HB2 H 2.083 0.011 2 508 49 49 LEU HB3 H 1.434 0.008 2 509 49 49 LEU HG H 1.913 0.008 1 510 49 49 LEU HD1 H 0.843 0.007 2 511 49 49 LEU HD2 H 0.366 0.005 2 512 49 49 LEU C C 176.832 0.000 1 513 49 49 LEU CA C 59.345 0.076 1 514 49 49 LEU CB C 38.496 0.048 1 515 49 49 LEU CG C 26.209 0.063 1 516 49 49 LEU CD1 C 25.892 0.014 2 517 49 49 LEU CD2 C 22.194 0.010 2 518 49 49 LEU N N 118.652 0.025 1 519 50 50 PRO HA H 4.253 0.008 1 520 50 50 PRO HB2 H 2.356 0.005 2 521 50 50 PRO HB3 H 1.939 0.006 2 522 50 50 PRO HG2 H 2.178 0.006 2 523 50 50 PRO HG3 H 1.947 0.005 2 524 50 50 PRO HD2 H 3.819 0.017 2 525 50 50 PRO HD3 H 3.685 0.009 2 526 50 50 PRO C C 179.744 0.004 1 527 50 50 PRO CA C 66.559 0.053 1 528 50 50 PRO CB C 30.762 0.044 1 529 50 50 PRO CG C 28.590 0.024 1 530 50 50 PRO CD C 50.402 0.002 1 531 51 51 ALA H H 7.731 0.004 1 532 51 51 ALA HA H 4.145 0.010 1 533 51 51 ALA HB H 1.295 0.010 1 534 51 51 ALA C C 180.329 0.013 1 535 51 51 ALA CA C 54.434 0.112 1 536 51 51 ALA CB C 18.370 0.091 1 537 51 51 ALA N N 120.418 0.020 1 538 52 52 LEU H H 8.355 0.002 1 539 52 52 LEU HA H 3.988 0.013 1 540 52 52 LEU HB2 H 1.987 0.010 2 541 52 52 LEU HB3 H 1.465 0.011 2 542 52 52 LEU HG H 1.573 0.009 1 543 52 52 LEU HD1 H 0.924 0.011 2 544 52 52 LEU HD2 H 1.185 0.012 2 545 52 52 LEU C C 177.944 0.007 1 546 52 52 LEU CA C 58.327 0.069 1 547 52 52 LEU CB C 42.382 0.060 1 548 52 52 LEU CG C 26.885 0.024 1 549 52 52 LEU CD1 C 26.286 0.016 2 550 52 52 LEU CD2 C 23.674 0.000 2 551 52 52 LEU N N 121.506 0.021 1 552 53 53 LYS H H 8.148 0.003 1 553 53 53 LYS HA H 3.903 0.008 1 554 53 53 LYS HB2 H 1.923 0.006 1 555 53 53 LYS HB3 H 1.923 0.006 1 556 53 53 LYS HG2 H 1.648 0.009 2 557 53 53 LYS HG3 H 1.449 0.005 2 558 53 53 LYS C C 179.030 0.003 1 559 53 53 LYS CA C 59.846 0.105 1 560 53 53 LYS CB C 32.211 0.061 1 561 53 53 LYS CG C 25.446 0.000 1 562 53 53 LYS N N 119.732 0.019 1 563 54 54 GLU H H 7.585 0.002 1 564 54 54 GLU HA H 4.059 0.008 1 565 54 54 GLU HB2 H 2.102 0.013 1 566 54 54 GLU HB3 H 2.106 0.011 1 567 54 54 GLU HG2 H 2.223 0.011 2 568 54 54 GLU HG3 H 2.423 0.009 2 569 54 54 GLU C C 179.646 0.019 1 570 54 54 GLU CA C 59.625 0.100 1 571 54 54 GLU CB C 29.567 0.064 1 572 54 54 GLU CG C 36.383 0.000 1 573 54 54 GLU N N 117.779 0.020 1 574 55 55 LEU H H 8.096 0.003 1 575 55 55 LEU HA H 4.193 0.013 1 576 55 55 LEU HB2 H 1.642 0.012 2 577 55 55 LEU HB3 H 1.973 0.012 2 578 55 55 LEU HG H 1.990 0.007 1 579 55 55 LEU HD1 H 0.964 0.008 2 580 55 55 LEU HD2 H 0.967 0.009 2 581 55 55 LEU C C 178.557 0.001 1 582 55 55 LEU CA C 58.235 0.074 1 583 55 55 LEU CB C 43.011 0.081 1 584 55 55 LEU CG C 26.442 0.029 1 585 55 55 LEU CD1 C 25.616 0.025 2 586 55 55 LEU CD2 C 24.139 0.013 2 587 55 55 LEU N N 120.581 0.031 1 588 56 56 GLU H H 8.181 0.001 1 589 56 56 GLU HA H 3.177 0.010 1 590 56 56 GLU HB2 H 1.866 0.009 2 591 56 56 GLU HB3 H 1.652 0.015 2 592 56 56 GLU HG2 H 1.872 0.008 2 593 56 56 GLU HG3 H 1.576 0.010 2 594 56 56 GLU C C 179.650 0.010 1 595 56 56 GLU CA C 58.871 0.050 1 596 56 56 GLU CB C 26.985 0.141 1 597 56 56 GLU CG C 33.321 0.013 1 598 56 56 GLU N N 118.023 0.014 1 599 57 57 GLU H H 7.762 0.002 1 600 57 57 GLU HA H 4.104 0.008 1 601 57 57 GLU HB2 H 2.129 0.016 1 602 57 57 GLU HB3 H 2.127 0.014 1 603 57 57 GLU HG2 H 2.459 0.000 2 604 57 57 GLU HG3 H 2.228 0.002 2 605 57 57 GLU C C 179.700 0.011 1 606 57 57 GLU CA C 59.027 0.078 1 607 57 57 GLU CB C 29.665 0.059 1 608 57 57 GLU CG C 36.528 0.007 1 609 57 57 GLU N N 117.828 0.018 1 610 58 58 LYS H H 8.410 0.002 1 611 58 58 LYS HA H 3.979 0.006 1 612 58 58 LYS HB2 H 1.920 0.008 2 613 58 58 LYS HB3 H 1.712 0.011 2 614 58 58 LYS HG2 H 1.334 0.009 2 615 58 58 LYS HG3 H 0.955 0.009 2 616 58 58 LYS HD2 H 1.607 0.005 1 617 58 58 LYS HD3 H 1.606 0.006 1 618 58 58 LYS HE2 H 2.922 0.006 2 619 58 58 LYS HE3 H 2.894 0.001 2 620 58 58 LYS C C 178.715 0.006 1 621 58 58 LYS CA C 59.078 0.101 1 622 58 58 LYS CB C 32.980 0.061 1 623 58 58 LYS CG C 25.196 0.002 1 624 58 58 LYS CD C 29.252 0.018 1 625 58 58 LYS CE C 41.860 0.002 1 626 58 58 LYS N N 120.896 0.031 1 627 59 59 TYR H H 8.102 0.002 1 628 59 59 TYR HA H 4.312 0.008 1 629 59 59 TYR HB2 H 3.372 0.008 2 630 59 59 TYR HB3 H 2.915 0.013 2 631 59 59 TYR HD1 H 7.379 0.010 3 632 59 59 TYR HD2 H 7.379 0.010 3 633 59 59 TYR HE1 H 6.810 0.007 3 634 59 59 TYR HE2 H 6.810 0.007 3 635 59 59 TYR C C 175.025 0.010 1 636 59 59 TYR CA C 58.973 0.092 1 637 59 59 TYR CB C 37.434 0.067 1 638 59 59 TYR CD1 C 133.079 0.033 3 639 59 59 TYR CD2 C 133.079 0.033 3 640 59 59 TYR CE1 C 117.780 0.066 3 641 59 59 TYR CE2 C 117.780 0.066 3 642 59 59 TYR N N 113.713 0.016 1 643 60 60 ALA H H 7.201 0.001 1 644 60 60 ALA HA H 4.418 0.010 1 645 60 60 ALA HB H 1.595 0.008 1 646 60 60 ALA C C 179.208 0.005 1 647 60 60 ALA CA C 54.534 0.136 1 648 60 60 ALA CB C 18.589 0.083 1 649 60 60 ALA N N 126.637 0.020 1 650 61 61 GLY H H 9.184 0.003 1 651 61 61 GLY HA2 H 3.926 0.002 2 652 61 61 GLY HA3 H 4.275 0.003 2 653 61 61 GLY C C 174.698 0.008 1 654 61 61 GLY CA C 45.904 0.144 1 655 61 61 GLY N N 111.816 0.022 1 656 62 62 LYS H H 8.019 0.002 1 657 62 62 LYS HA H 4.879 0.007 1 658 62 62 LYS HB2 H 2.237 0.009 2 659 62 62 LYS HB3 H 2.166 0.009 2 660 62 62 LYS HG3 H 1.499 0.005 1 661 62 62 LYS HD2 H 1.710 0.001 2 662 62 62 LYS HD3 H 1.767 0.001 2 663 62 62 LYS HE2 H 3.051 0.000 1 664 62 62 LYS HE3 H 3.051 0.000 1 665 62 62 LYS C C 179.019 0.006 1 666 62 62 LYS CA C 53.988 0.106 1 667 62 62 LYS CB C 33.840 0.096 1 668 62 62 LYS CG C 25.568 0.000 1 669 62 62 LYS CD C 28.891 0.000 1 670 62 62 LYS CE C 41.946 0.000 1 671 62 62 LYS N N 118.497 0.036 1 672 63 63 ASP H H 8.709 0.004 1 673 63 63 ASP HA H 4.527 0.009 1 674 63 63 ASP HB2 H 3.154 0.010 2 675 63 63 ASP HB3 H 2.756 0.009 2 676 63 63 ASP C C 174.065 0.000 1 677 63 63 ASP CA C 55.055 0.121 1 678 63 63 ASP CB C 38.582 0.088 1 679 63 63 ASP N N 122.982 0.039 1 680 64 64 ILE H H 8.678 0.003 1 681 64 64 ILE HA H 4.607 0.008 1 682 64 64 ILE HB H 1.148 0.009 1 683 64 64 ILE HG12 H 0.856 0.011 2 684 64 64 ILE HG13 H 0.066 0.006 2 685 64 64 ILE HG2 H -0.006 0.007 1 686 64 64 ILE HD1 H -0.557 0.007 1 687 64 64 ILE C C 174.627 0.022 1 688 64 64 ILE CA C 59.712 0.093 1 689 64 64 ILE CB C 42.133 0.054 1 690 64 64 ILE CG1 C 27.500 0.017 1 691 64 64 ILE CG2 C 15.648 0.007 1 692 64 64 ILE CD1 C 12.962 0.005 1 693 64 64 ILE N N 122.219 0.031 1 694 65 65 HIS H H 9.204 0.002 1 695 65 65 HIS HA H 5.043 0.007 1 696 65 65 HIS HB2 H 3.014 0.009 2 697 65 65 HIS HB3 H 2.748 0.008 2 698 65 65 HIS HD2 H 7.006 0.003 1 699 65 65 HIS HE1 H 7.846 0.005 1 700 65 65 HIS C C 174.153 0.004 1 701 65 65 HIS CA C 54.959 0.092 1 702 65 65 HIS CB C 34.156 0.053 1 703 65 65 HIS CD2 C 120.576 0.000 1 704 65 65 HIS CE1 C 139.084 0.008 1 705 65 65 HIS N N 125.584 0.020 1 706 66 66 PHE H H 9.262 0.004 1 707 66 66 PHE HA H 5.210 0.008 1 708 66 66 PHE HB2 H 3.346 0.010 2 709 66 66 PHE HB3 H 3.070 0.010 2 710 66 66 PHE HD1 H 7.531 0.006 3 711 66 66 PHE HD2 H 7.531 0.006 3 712 66 66 PHE HE1 H 7.122 0.009 3 713 66 66 PHE HE2 H 7.122 0.009 3 714 66 66 PHE HZ H 6.707 0.002 1 715 66 66 PHE C C 175.463 0.008 1 716 66 66 PHE CA C 58.088 0.077 1 717 66 66 PHE CB C 39.637 0.071 1 718 66 66 PHE CD1 C 132.922 0.016 3 719 66 66 PHE CD2 C 132.922 0.016 3 720 66 66 PHE CE1 C 130.889 0.000 3 721 66 66 PHE CE2 C 130.889 0.000 3 722 66 66 PHE CZ C 128.748 0.017 1 723 66 66 PHE N N 123.244 0.022 1 724 67 67 VAL H H 8.843 0.002 1 725 67 67 VAL HA H 4.834 0.006 1 726 67 67 VAL HB H 1.775 0.010 1 727 67 67 VAL HG1 H 0.851 0.012 2 728 67 67 VAL HG2 H 0.679 0.008 2 729 67 67 VAL C C 174.364 0.004 1 730 67 67 VAL CA C 60.724 0.082 1 731 67 67 VAL CB C 34.893 0.044 1 732 67 67 VAL CG1 C 22.705 0.011 2 733 67 67 VAL CG2 C 21.221 0.005 2 734 67 67 VAL N N 126.201 0.020 1 735 68 68 SER H H 9.243 0.003 1 736 68 68 SER HA H 5.585 0.010 1 737 68 68 SER HB2 H 3.896 0.008 1 738 68 68 SER HB3 H 3.896 0.007 1 739 68 68 SER C C 172.858 0.004 1 740 68 68 SER CA C 57.282 0.087 1 741 68 68 SER CB C 65.032 0.144 1 742 68 68 SER N N 124.528 0.022 1 743 69 69 LEU H H 9.360 0.002 1 744 69 69 LEU HA H 4.517 0.008 1 745 69 69 LEU HB2 H 1.343 0.014 2 746 69 69 LEU HB3 H 0.966 0.010 2 747 69 69 LEU HG H 0.959 0.008 1 748 69 69 LEU HD1 H -0.246 0.005 2 749 69 69 LEU HD2 H 0.134 0.006 2 750 69 69 LEU C C 174.652 0.016 1 751 69 69 LEU CA C 52.827 0.082 1 752 69 69 LEU CB C 43.895 0.070 1 753 69 69 LEU CG C 26.192 0.000 1 754 69 69 LEU CD1 C 25.527 0.008 2 755 69 69 LEU CD2 C 25.956 0.006 2 756 69 69 LEU N N 126.695 0.016 1 757 70 70 SER H H 7.981 0.001 1 758 70 70 SER HA H 4.905 0.008 1 759 70 70 SER HB2 H 3.502 0.009 2 760 70 70 SER HB3 H 2.894 0.010 2 761 70 70 SER C C 176.307 0.007 1 762 70 70 SER CA C 55.213 0.075 1 763 70 70 SER CB C 63.519 0.143 1 764 70 70 SER N N 116.379 0.020 1 765 71 71 CYS H H 8.609 0.003 1 766 71 71 CYS HA H 4.958 0.008 1 767 71 71 CYS HB2 H 3.150 0.013 2 768 71 71 CYS HB3 H 2.455 0.019 2 769 71 71 CYS C C 173.996 0.014 1 770 71 71 CYS CA C 55.483 0.089 1 771 71 71 CYS CB C 28.112 0.137 1 772 71 71 CYS N N 124.670 0.024 1 773 72 72 ASP H H 8.557 0.004 1 774 72 72 ASP HA H 4.292 0.008 1 775 72 72 ASP HB2 H 2.555 0.010 2 776 72 72 ASP HB3 H 2.232 0.015 2 777 72 72 ASP C C 176.653 0.000 1 778 72 72 ASP CA C 56.782 0.066 1 779 72 72 ASP CB C 41.526 0.049 1 780 72 72 ASP N N 122.398 0.025 1 781 73 73 LYS HA H 4.065 0.009 1 782 73 73 LYS HB2 H 1.865 0.010 1 783 73 73 LYS HB3 H 1.865 0.010 1 784 73 73 LYS HG2 H 1.471 0.008 1 785 73 73 LYS HG3 H 1.471 0.008 1 786 73 73 LYS C C 176.545 0.000 1 787 73 73 LYS CA C 58.458 0.095 1 788 73 73 LYS CB C 32.641 0.061 1 789 73 73 LYS CG C 25.087 0.000 1 790 74 74 ASN H H 8.625 0.003 1 791 74 74 ASN HA H 4.905 0.009 1 792 74 74 ASN HB2 H 3.379 0.009 2 793 74 74 ASN HB3 H 2.724 0.009 2 794 74 74 ASN HD21 H 7.750 0.001 1 795 74 74 ASN HD22 H 7.009 0.003 1 796 74 74 ASN C C 174.894 0.000 1 797 74 74 ASN CA C 51.521 0.116 1 798 74 74 ASN CB C 38.109 0.100 1 799 74 74 ASN N N 117.616 0.011 1 800 74 74 ASN ND2 N 111.970 0.017 1 801 75 75 LYS H H 8.588 0.002 1 802 75 75 LYS HA H 3.423 0.008 1 803 75 75 LYS HB2 H 1.840 0.013 2 804 75 75 LYS HB3 H 1.737 0.005 2 805 75 75 LYS HG2 H 1.516 0.013 2 806 75 75 LYS HG3 H 0.587 0.005 2 807 75 75 LYS HD2 H 1.681 0.001 1 808 75 75 LYS HD3 H 1.681 0.001 1 809 75 75 LYS HE2 H 2.887 0.010 2 810 75 75 LYS HE3 H 3.101 0.009 2 811 75 75 LYS C C 178.058 0.011 1 812 75 75 LYS CA C 60.173 0.080 1 813 75 75 LYS CB C 33.291 0.075 1 814 75 75 LYS CG C 25.904 0.009 1 815 75 75 LYS CD C 29.710 0.000 1 816 75 75 LYS CE C 42.411 0.023 1 817 75 75 LYS N N 126.797 0.047 1 818 76 76 LYS H H 8.041 0.002 1 819 76 76 LYS HA H 4.200 0.011 1 820 76 76 LYS HB2 H 1.953 0.004 2 821 76 76 LYS HB3 H 1.933 0.008 2 822 76 76 LYS C C 178.791 0.005 1 823 76 76 LYS CA C 58.608 0.134 1 824 76 76 LYS CB C 31.490 0.113 1 825 76 76 LYS N N 117.875 0.061 1 826 77 77 ALA H H 7.366 0.002 1 827 77 77 ALA HA H 4.123 0.007 1 828 77 77 ALA HB H 1.556 0.007 1 829 77 77 ALA C C 181.191 0.018 1 830 77 77 ALA CA C 54.957 0.114 1 831 77 77 ALA CB C 17.759 0.075 1 832 77 77 ALA N N 121.567 0.014 1 833 78 78 TRP H H 7.187 0.004 1 834 78 78 TRP HA H 4.077 0.009 1 835 78 78 TRP HB2 H 3.470 0.009 2 836 78 78 TRP HB3 H 2.924 0.009 2 837 78 78 TRP HD1 H 6.887 0.009 1 838 78 78 TRP HE1 H 11.176 0.001 1 839 78 78 TRP HE3 H 7.431 0.007 1 840 78 78 TRP HZ2 H 7.578 0.006 1 841 78 78 TRP HZ3 H 7.056 0.017 1 842 78 78 TRP HH2 H 6.941 0.009 1 843 78 78 TRP C C 175.942 0.005 1 844 78 78 TRP CA C 61.761 0.089 1 845 78 78 TRP CB C 27.272 0.075 1 846 78 78 TRP CD1 C 126.867 0.032 1 847 78 78 TRP CE3 C 121.545 0.000 1 848 78 78 TRP CZ2 C 113.910 0.026 1 849 78 78 TRP CZ3 C 121.880 0.000 1 850 78 78 TRP CH2 C 124.246 0.025 1 851 78 78 TRP N N 119.497 0.015 1 852 78 78 TRP NE1 N 132.392 0.017 1 853 79 79 GLU H H 8.813 0.001 1 854 79 79 GLU HA H 3.014 0.010 1 855 79 79 GLU HB2 H 2.169 0.012 2 856 79 79 GLU HB3 H 1.939 0.009 2 857 79 79 GLU HG2 H 2.655 0.008 2 858 79 79 GLU HG3 H 2.191 0.006 2 859 79 79 GLU C C 179.863 0.021 1 860 79 79 GLU CA C 59.110 0.087 1 861 79 79 GLU CB C 30.220 0.064 1 862 79 79 GLU CG C 37.093 0.009 1 863 79 79 GLU N N 118.771 0.010 1 864 80 80 ASN H H 8.491 0.005 1 865 80 80 ASN HA H 4.339 0.009 1 866 80 80 ASN HB2 H 2.914 0.008 2 867 80 80 ASN HB3 H 2.763 0.009 2 868 80 80 ASN HD21 H 6.894 0.003 1 869 80 80 ASN HD22 H 7.625 0.002 1 870 80 80 ASN C C 176.749 0.022 1 871 80 80 ASN CA C 56.035 0.113 1 872 80 80 ASN CB C 38.489 0.118 1 873 80 80 ASN N N 115.964 0.015 1 874 80 80 ASN ND2 N 111.546 0.077 1 875 81 81 MET H H 7.667 0.002 1 876 81 81 MET HA H 4.149 0.008 1 877 81 81 MET HB2 H 2.291 0.010 2 878 81 81 MET HB3 H 2.138 0.013 2 879 81 81 MET HG2 H 2.934 0.008 2 880 81 81 MET HG3 H 2.545 0.010 2 881 81 81 MET HE H 2.253 0.004 1 882 81 81 MET C C 177.933 0.015 1 883 81 81 MET CA C 60.276 0.109 1 884 81 81 MET CB C 32.518 0.056 1 885 81 81 MET CG C 32.936 0.029 1 886 81 81 MET CE C 17.853 0.014 1 887 81 81 MET N N 119.670 0.021 1 888 82 82 VAL H H 8.338 0.001 1 889 82 82 VAL HA H 3.303 0.008 1 890 82 82 VAL HB H 1.511 0.011 1 891 82 82 VAL HG1 H 0.699 0.007 2 892 82 82 VAL HG2 H 0.457 0.008 2 893 82 82 VAL C C 179.005 0.005 1 894 82 82 VAL CA C 67.037 0.093 1 895 82 82 VAL CB C 31.765 0.086 1 896 82 82 VAL CG1 C 22.000 0.005 2 897 82 82 VAL CG2 C 21.998 0.006 2 898 82 82 VAL N N 117.634 0.019 1 899 83 83 THR H H 7.659 0.003 1 900 83 83 THR HA H 3.983 0.006 1 901 83 83 THR HB H 4.161 0.007 1 902 83 83 THR HG2 H 1.231 0.007 1 903 83 83 THR C C 177.591 0.000 1 904 83 83 THR CA C 65.431 0.119 1 905 83 83 THR CB C 69.156 0.147 1 906 83 83 THR CG2 C 21.324 0.004 1 907 83 83 THR N N 110.519 0.028 1 908 84 84 LYS H H 8.665 0.002 1 909 84 84 LYS HA H 4.069 0.005 1 910 84 84 LYS HB2 H 1.994 0.000 2 911 84 84 LYS HB3 H 1.845 0.010 2 912 84 84 LYS HG2 H 1.509 0.007 1 913 84 84 LYS HG3 H 1.509 0.007 1 914 84 84 LYS HD2 H 1.662 0.019 1 915 84 84 LYS HD3 H 1.662 0.019 1 916 84 84 LYS HE2 H 3.017 0.000 1 917 84 84 LYS HE3 H 3.017 0.000 1 918 84 84 LYS C C 178.582 0.011 1 919 84 84 LYS CA C 59.877 0.126 1 920 84 84 LYS CB C 32.323 0.101 1 921 84 84 LYS CG C 25.023 0.000 1 922 84 84 LYS CD C 28.893 0.000 1 923 84 84 LYS CE C 41.974 0.000 1 924 84 84 LYS N N 123.927 0.020 1 925 85 85 ASP H H 8.179 0.001 1 926 85 85 ASP HA H 4.750 0.007 1 927 85 85 ASP HB2 H 2.700 0.010 1 928 85 85 ASP HB3 H 2.699 0.011 1 929 85 85 ASP C C 175.086 0.005 1 930 85 85 ASP CA C 54.693 0.076 1 931 85 85 ASP CB C 39.685 0.064 1 932 85 85 ASP N N 116.280 0.015 1 933 86 86 GLN H H 7.431 0.002 1 934 86 86 GLN HA H 3.908 0.008 1 935 86 86 GLN HB2 H 2.154 0.007 2 936 86 86 GLN HB3 H 2.037 0.009 2 937 86 86 GLN HG2 H 2.289 0.008 1 938 86 86 GLN HG3 H 2.289 0.008 1 939 86 86 GLN HE21 H 7.709 0.002 1 940 86 86 GLN HE22 H 6.862 0.003 1 941 86 86 GLN C C 175.659 0.002 1 942 86 86 GLN CA C 56.171 0.114 1 943 86 86 GLN CB C 26.290 0.098 1 944 86 86 GLN CG C 34.186 0.009 1 945 86 86 GLN N N 116.258 0.019 1 946 86 86 GLN NE2 N 112.897 0.007 1 947 87 87 LEU H H 7.736 0.003 1 948 87 87 LEU HA H 4.090 0.010 1 949 87 87 LEU HB2 H 1.595 0.015 1 950 87 87 LEU HB3 H 1.595 0.015 1 951 87 87 LEU HG H 1.686 0.000 1 952 87 87 LEU HD1 H 0.749 0.008 1 953 87 87 LEU HD2 H 0.749 0.008 1 954 87 87 LEU C C 178.225 0.006 1 955 87 87 LEU CA C 55.932 0.106 1 956 87 87 LEU CB C 41.202 0.114 1 957 87 87 LEU CG C 27.403 0.000 1 958 87 87 LEU CD1 C 23.211 0.007 2 959 87 87 LEU CD2 C 26.276 0.008 2 960 87 87 LEU N N 117.031 0.029 1 961 88 88 LYS H H 8.496 0.002 1 962 88 88 LYS HA H 4.636 0.005 1 963 88 88 LYS HB2 H 2.011 0.008 2 964 88 88 LYS HB3 H 1.781 0.010 2 965 88 88 LYS HG2 H 1.642 0.008 2 966 88 88 LYS HG3 H 1.525 0.006 2 967 88 88 LYS HD2 H 1.669 0.012 1 968 88 88 LYS HD3 H 1.669 0.012 1 969 88 88 LYS HE2 H 3.033 0.006 1 970 88 88 LYS HE3 H 3.033 0.006 1 971 88 88 LYS C C 177.538 0.005 1 972 88 88 LYS CA C 54.930 0.105 1 973 88 88 LYS CB C 33.316 0.096 1 974 88 88 LYS CG C 24.883 0.000 1 975 88 88 LYS CD C 28.624 0.000 1 976 88 88 LYS CE C 42.097 0.000 1 977 88 88 LYS N N 122.367 0.015 1 978 89 89 GLY H H 8.497 0.003 1 979 89 89 GLY HA2 H 4.104 0.010 2 980 89 89 GLY HA3 H 4.249 0.010 2 981 89 89 GLY C C 173.781 0.009 1 982 89 89 GLY CA C 45.358 0.153 1 983 89 89 GLY N N 108.452 0.034 1 984 90 90 ILE H H 8.728 0.003 1 985 90 90 ILE HA H 4.371 0.007 1 986 90 90 ILE HB H 2.143 0.009 1 987 90 90 ILE HG12 H 1.834 0.010 2 988 90 90 ILE HG13 H 1.229 0.010 2 989 90 90 ILE HG2 H 1.051 0.010 1 990 90 90 ILE HD1 H 0.877 0.012 1 991 90 90 ILE C C 175.606 0.013 1 992 90 90 ILE CA C 62.001 0.100 1 993 90 90 ILE CB C 38.036 0.046 1 994 90 90 ILE CG1 C 27.789 0.012 1 995 90 90 ILE CG2 C 17.512 0.014 1 996 90 90 ILE CD1 C 14.327 0.014 1 997 90 90 ILE N N 123.295 0.032 1 998 91 91 GLN H H 8.762 0.002 1 999 91 91 GLN HA H 4.766 0.007 1 1000 91 91 GLN HB2 H 2.436 0.012 2 1001 91 91 GLN HB3 H 2.074 0.010 2 1002 91 91 GLN HG2 H 2.198 0.010 1 1003 91 91 GLN HG3 H 2.199 0.011 1 1004 91 91 GLN HE21 H 7.482 0.001 1 1005 91 91 GLN HE22 H 6.578 0.001 1 1006 91 91 GLN C C 174.618 0.007 1 1007 91 91 GLN CA C 54.850 0.139 1 1008 91 91 GLN CB C 28.341 0.089 1 1009 91 91 GLN CG C 31.150 0.000 1 1010 91 91 GLN N N 128.632 0.016 1 1011 91 91 GLN NE2 N 111.724 0.032 1 1012 92 92 LEU H H 9.011 0.001 1 1013 92 92 LEU HA H 5.580 0.008 1 1014 92 92 LEU HB2 H 1.726 0.013 2 1015 92 92 LEU HB3 H 1.227 0.009 2 1016 92 92 LEU HD1 H 0.852 0.010 2 1017 92 92 LEU HD2 H 0.826 0.008 2 1018 92 92 LEU C C 176.828 0.001 1 1019 92 92 LEU CA C 52.801 0.080 1 1020 92 92 LEU CB C 44.210 0.085 1 1021 92 92 LEU CD1 C 22.780 0.017 2 1022 92 92 LEU CD2 C 24.981 0.018 2 1023 92 92 LEU N N 120.830 0.012 1 1024 93 93 HIS H H 8.038 0.002 1 1025 93 93 HIS HA H 3.931 0.009 1 1026 93 93 HIS HB2 H 0.168 0.008 2 1027 93 93 HIS HB3 H 2.074 0.013 2 1028 93 93 HIS HD2 H 6.170 0.006 1 1029 93 93 HIS HE1 H 7.716 0.005 1 1030 93 93 HIS C C 173.590 0.001 1 1031 93 93 HIS CA C 56.583 0.097 1 1032 93 93 HIS CB C 32.250 0.061 1 1033 93 93 HIS CD2 C 115.742 0.030 1 1034 93 93 HIS CE1 C 137.073 0.016 1 1035 93 93 HIS N N 121.481 0.045 1 1036 94 94 MET H H 8.039 0.002 1 1037 94 94 MET HA H 3.866 0.008 1 1038 94 94 MET HB2 H 1.500 0.020 2 1039 94 94 MET HB3 H 1.136 0.008 2 1040 94 94 MET HG2 H 1.447 0.007 2 1041 94 94 MET HG3 H 0.456 0.007 2 1042 94 94 MET HE H 1.594 0.010 1 1043 94 94 MET C C 177.035 0.044 1 1044 94 94 MET CA C 55.189 0.093 1 1045 94 94 MET CB C 33.993 0.064 1 1046 94 94 MET CG C 30.257 0.013 1 1047 94 94 MET CE C 16.637 0.008 1 1048 94 94 MET N N 121.881 0.061 1 1049 95 95 GLY H H 5.666 0.003 1 1050 95 95 GLY HA2 H 3.396 0.012 2 1051 95 95 GLY HA3 H 3.730 0.006 2 1052 95 95 GLY C C 174.251 0.012 1 1053 95 95 GLY CA C 46.580 0.128 1 1054 95 95 GLY N N 104.041 0.027 1 1055 96 96 THR H H 8.517 0.002 1 1056 96 96 THR HA H 4.211 0.006 1 1057 96 96 THR HB H 4.586 0.005 1 1058 96 96 THR HG2 H 1.260 0.005 1 1059 96 96 THR C C 175.122 0.031 1 1060 96 96 THR CA C 61.339 0.113 1 1061 96 96 THR CB C 68.615 0.158 1 1062 96 96 THR CG2 C 21.780 0.005 1 1063 96 96 THR N N 114.114 0.026 1 1064 97 97 ASP H H 7.563 0.001 1 1065 97 97 ASP HA H 4.585 0.007 1 1066 97 97 ASP HB2 H 3.015 0.013 1 1067 97 97 ASP HB3 H 3.015 0.013 1 1068 97 97 ASP C C 178.241 0.008 1 1069 97 97 ASP CA C 55.800 0.077 1 1070 97 97 ASP CB C 43.129 0.091 1 1071 97 97 ASP N N 121.892 0.021 1 1072 98 98 ARG H H 9.225 0.003 1 1073 98 98 ARG HA H 4.392 0.007 1 1074 98 98 ARG HB2 H 2.287 0.012 2 1075 98 98 ARG HB3 H 1.804 0.008 2 1076 98 98 ARG HG2 H 1.666 0.010 1 1077 98 98 ARG HG3 H 1.666 0.010 1 1078 98 98 ARG HD2 H 3.274 0.006 1 1079 98 98 ARG HD3 H 3.274 0.006 1 1080 98 98 ARG HE H 7.630 0.003 1 1081 98 98 ARG C C 176.724 0.002 1 1082 98 98 ARG CA C 55.939 0.119 1 1083 98 98 ARG CB C 30.291 0.094 1 1084 98 98 ARG CG C 27.132 0.057 1 1085 98 98 ARG CD C 42.366 0.011 1 1086 98 98 ARG N N 127.508 0.018 1 1087 98 98 ARG NE N 84.046 0.073 1 1088 99 99 THR H H 8.382 0.002 1 1089 99 99 THR HA H 3.987 0.007 1 1090 99 99 THR HB H 4.414 0.009 1 1091 99 99 THR HG2 H 1.456 0.006 1 1092 99 99 THR C C 176.969 0.000 1 1093 99 99 THR CA C 67.714 0.115 1 1094 99 99 THR CB C 68.777 0.116 1 1095 99 99 THR CG2 C 21.759 0.007 1 1096 99 99 THR N N 116.384 0.015 1 1097 100 100 PHE H H 7.998 0.001 1 1098 100 100 PHE HA H 4.173 0.006 1 1099 100 100 PHE HB2 H 3.288 0.011 2 1100 100 100 PHE HB3 H 2.958 0.016 2 1101 100 100 PHE HD1 H 6.620 0.017 3 1102 100 100 PHE HD2 H 6.620 0.017 3 1103 100 100 PHE HE1 H 6.645 0.011 3 1104 100 100 PHE HE2 H 6.645 0.011 3 1105 100 100 PHE HZ H 6.387 0.010 1 1106 100 100 PHE C C 177.010 0.015 1 1107 100 100 PHE CA C 61.923 0.088 1 1108 100 100 PHE CB C 40.762 0.057 1 1109 100 100 PHE CD1 C 131.206 0.000 3 1110 100 100 PHE CD2 C 131.206 0.000 3 1111 100 100 PHE CE1 C 131.097 0.000 3 1112 100 100 PHE CE2 C 131.097 0.000 3 1113 100 100 PHE CZ C 128.781 0.023 1 1114 100 100 PHE N N 123.232 0.023 1 1115 101 101 MET H H 7.828 0.002 1 1116 101 101 MET HA H 3.975 0.009 1 1117 101 101 MET HB2 H 2.148 0.000 2 1118 101 101 MET HB3 H 1.964 0.004 2 1119 101 101 MET HG2 H 2.725 0.007 1 1120 101 101 MET HG3 H 2.725 0.007 1 1121 101 101 MET HE H 1.990 0.007 1 1122 101 101 MET C C 178.763 0.020 1 1123 101 101 MET CA C 58.552 0.107 1 1124 101 101 MET CB C 32.593 0.049 1 1125 101 101 MET CG C 32.940 0.012 1 1126 101 101 MET CE C 17.891 0.013 1 1127 101 101 MET N N 115.968 0.017 1 1128 102 102 ASP H H 8.828 0.002 1 1129 102 102 ASP HA H 4.522 0.006 1 1130 102 102 ASP HB2 H 2.736 0.009 2 1131 102 102 ASP HB3 H 2.639 0.008 2 1132 102 102 ASP C C 179.503 0.010 1 1133 102 102 ASP CA C 56.890 0.090 1 1134 102 102 ASP CB C 39.926 0.109 1 1135 102 102 ASP N N 117.553 0.017 1 1136 103 103 ALA H H 7.567 0.003 1 1137 103 103 ALA HA H 3.986 0.007 1 1138 103 103 ALA HB H 1.296 0.009 1 1139 103 103 ALA C C 178.782 0.008 1 1140 103 103 ALA CA C 55.094 0.102 1 1141 103 103 ALA CB C 18.563 0.113 1 1142 103 103 ALA N N 122.984 0.026 1 1143 104 104 TYR H H 7.203 0.002 1 1144 104 104 TYR HA H 4.224 0.006 1 1145 104 104 TYR HB2 H 3.045 0.011 2 1146 104 104 TYR HB3 H 2.070 0.013 2 1147 104 104 TYR HD1 H 6.471 0.004 3 1148 104 104 TYR HD2 H 6.471 0.004 3 1149 104 104 TYR HE1 H 6.378 0.008 3 1150 104 104 TYR HE2 H 6.378 0.008 3 1151 104 104 TYR C C 173.821 0.000 1 1152 104 104 TYR CA C 58.498 0.085 1 1153 104 104 TYR CB C 38.393 0.055 1 1154 104 104 TYR CD1 C 132.687 0.020 3 1155 104 104 TYR CD2 C 132.687 0.020 3 1156 104 104 TYR CE1 C 117.812 0.018 3 1157 104 104 TYR CE2 C 117.812 0.018 3 1158 104 104 TYR N N 112.159 0.018 1 1159 105 105 LEU H H 7.582 0.002 1 1160 105 105 LEU HA H 3.985 0.007 1 1161 105 105 LEU HB2 H 1.974 0.009 2 1162 105 105 LEU HB3 H 1.601 0.011 2 1163 105 105 LEU HD1 H 0.912 0.005 2 1164 105 105 LEU HD2 H 0.915 0.010 2 1165 105 105 LEU C C 176.721 0.012 1 1166 105 105 LEU CA C 55.785 0.112 1 1167 105 105 LEU CB C 38.443 0.059 1 1168 105 105 LEU CD1 C 25.459 0.022 2 1169 105 105 LEU CD2 C 23.736 0.000 2 1170 105 105 LEU N N 119.433 0.019 1 1171 106 106 ILE H H 8.774 0.002 1 1172 106 106 ILE HA H 4.002 0.007 1 1173 106 106 ILE HB H 2.090 0.004 1 1174 106 106 ILE HG2 H 0.813 0.010 1 1175 106 106 ILE HD1 H 0.900 0.006 1 1176 106 106 ILE C C 175.459 0.010 1 1177 106 106 ILE CA C 62.043 0.077 1 1178 106 106 ILE CB C 36.335 0.071 1 1179 106 106 ILE CG2 C 18.378 0.014 1 1180 106 106 ILE CD1 C 14.304 0.025 1 1181 106 106 ILE N N 119.575 0.025 1 1182 107 107 ASN H H 8.364 0.004 1 1183 107 107 ASN HA H 4.863 0.002 1 1184 107 107 ASN HB2 H 2.855 0.005 1 1185 107 107 ASN HB3 H 2.855 0.005 1 1186 107 107 ASN HD21 H 7.575 0.002 1 1187 107 107 ASN HD22 H 6.888 0.003 1 1188 107 107 ASN C C 174.584 0.000 1 1189 107 107 ASN CA C 53.112 0.119 1 1190 107 107 ASN CB C 38.977 0.111 1 1191 107 107 ASN N N 126.514 0.042 1 1192 107 107 ASN ND2 N 112.477 0.013 1 1193 108 108 GLY H H 7.678 0.002 1 1194 108 108 GLY HA2 H 3.993 0.003 2 1195 108 108 GLY HA3 H 4.123 0.006 2 1196 108 108 GLY C C 171.245 0.009 1 1197 108 108 GLY CA C 45.269 0.133 1 1198 108 108 GLY N N 108.469 0.036 1 1199 109 109 ILE H H 7.868 0.004 1 1200 109 109 ILE HA H 4.406 0.011 1 1201 109 109 ILE HB H 1.588 0.005 1 1202 109 109 ILE HG12 H 1.515 0.018 2 1203 109 109 ILE HG13 H 0.985 0.018 2 1204 109 109 ILE HG2 H 0.615 0.008 1 1205 109 109 ILE HD1 H 0.324 0.008 1 1206 109 109 ILE C C 173.498 0.000 1 1207 109 109 ILE CA C 58.384 0.062 1 1208 109 109 ILE CB C 40.322 0.037 1 1209 109 109 ILE CG1 C 24.732 0.000 1 1210 109 109 ILE CG2 C 18.897 0.008 1 1211 109 109 ILE CD1 C 15.651 0.009 1 1212 109 109 ILE N N 112.817 0.023 1 1213 110 110 PRO HA H 4.742 0.011 1 1214 110 110 PRO HB2 H 2.809 0.013 2 1215 110 110 PRO HB3 H 1.962 0.002 2 1216 110 110 PRO HG2 H 2.005 0.007 1 1217 110 110 PRO HG3 H 2.005 0.007 1 1218 110 110 PRO HD2 H 3.770 0.002 2 1219 110 110 PRO HD3 H 3.547 0.002 2 1220 110 110 PRO C C 175.715 0.005 1 1221 110 110 PRO CA C 62.277 0.058 1 1222 110 110 PRO CB C 36.368 0.121 1 1223 110 110 PRO CG C 24.432 0.015 1 1224 110 110 PRO CD C 51.292 0.024 1 1225 111 111 ARG H H 7.732 0.004 1 1226 111 111 ARG HA H 4.469 0.009 1 1227 111 111 ARG HB2 H 2.112 0.008 2 1228 111 111 ARG HB3 H 1.549 0.012 2 1229 111 111 ARG HG2 H 1.450 0.010 2 1230 111 111 ARG HG3 H 1.675 0.011 2 1231 111 111 ARG HD2 H 3.506 0.005 2 1232 111 111 ARG HD3 H 3.842 0.011 2 1233 111 111 ARG HE H 7.633 0.005 1 1234 111 111 ARG C C 171.541 0.012 1 1235 111 111 ARG CA C 54.356 0.125 1 1236 111 111 ARG CB C 33.430 0.078 1 1237 111 111 ARG CG C 27.749 0.000 1 1238 111 111 ARG CD C 41.338 0.014 1 1239 111 111 ARG N N 122.358 0.024 1 1240 111 111 ARG NE N 84.041 0.073 1 1241 112 112 PHE H H 8.929 0.002 1 1242 112 112 PHE HA H 5.773 0.013 1 1243 112 112 PHE HB2 H 2.656 0.010 2 1244 112 112 PHE HB3 H 2.559 0.008 2 1245 112 112 PHE HD1 H 7.060 0.018 3 1246 112 112 PHE HD2 H 7.060 0.018 3 1247 112 112 PHE HE1 H 7.133 0.008 3 1248 112 112 PHE HE2 H 7.133 0.008 3 1249 112 112 PHE HZ H 7.082 0.008 1 1250 112 112 PHE C C 175.097 0.004 1 1251 112 112 PHE CA C 55.791 0.070 1 1252 112 112 PHE CB C 40.928 0.048 1 1253 112 112 PHE CD1 C 133.070 0.000 3 1254 112 112 PHE CD2 C 133.070 0.000 3 1255 112 112 PHE CE1 C 130.369 0.000 3 1256 112 112 PHE CE2 C 130.369 0.000 3 1257 112 112 PHE CZ C 129.415 0.000 1 1258 112 112 PHE N N 125.103 0.013 1 1259 113 113 ILE H H 8.873 0.001 1 1260 113 113 ILE HA H 4.543 0.006 1 1261 113 113 ILE HB H 1.450 0.014 1 1262 113 113 ILE HG12 H 1.364 0.007 2 1263 113 113 ILE HG13 H 1.109 0.005 2 1264 113 113 ILE HG2 H 0.886 0.008 1 1265 113 113 ILE HD1 H 0.483 0.007 1 1266 113 113 ILE C C 173.197 0.010 1 1267 113 113 ILE CA C 60.286 0.051 1 1268 113 113 ILE CB C 44.246 0.074 1 1269 113 113 ILE CG1 C 28.281 0.023 1 1270 113 113 ILE CG2 C 18.239 0.020 1 1271 113 113 ILE CD1 C 14.929 0.013 1 1272 113 113 ILE N N 123.778 0.023 1 1273 114 114 LEU H H 8.974 0.002 1 1274 114 114 LEU HA H 6.014 0.008 1 1275 114 114 LEU HB2 H 2.165 0.010 2 1276 114 114 LEU HB3 H 1.499 0.012 2 1277 114 114 LEU HD1 H 1.018 0.008 2 1278 114 114 LEU HD2 H 1.180 0.013 2 1279 114 114 LEU C C 175.080 0.013 1 1280 114 114 LEU CA C 53.401 0.047 1 1281 114 114 LEU CB C 47.370 0.076 1 1282 114 114 LEU CD1 C 26.990 0.026 2 1283 114 114 LEU CD2 C 23.534 0.045 2 1284 114 114 LEU N N 127.146 0.035 1 1285 115 115 LEU H H 9.874 0.001 1 1286 115 115 LEU HA H 5.432 0.013 1 1287 115 115 LEU HB2 H 2.013 0.010 2 1288 115 115 LEU HB3 H 1.459 0.010 2 1289 115 115 LEU HD1 H 1.002 0.009 2 1290 115 115 LEU HD2 H 0.866 0.009 2 1291 115 115 LEU C C 176.660 0.006 1 1292 115 115 LEU CA C 53.077 0.063 1 1293 115 115 LEU CB C 44.584 0.053 1 1294 115 115 LEU CD1 C 26.419 0.037 2 1295 115 115 LEU CD2 C 24.428 0.025 2 1296 115 115 LEU N N 128.323 0.028 1 1297 116 116 ASP H H 9.357 0.002 1 1298 116 116 ASP HA H 4.935 0.008 1 1299 116 116 ASP HB2 H 2.852 0.009 2 1300 116 116 ASP HB3 H 3.470 0.007 2 1301 116 116 ASP C C 176.898 0.044 1 1302 116 116 ASP CA C 52.305 0.057 1 1303 116 116 ASP CB C 41.028 0.067 1 1304 116 116 ASP N N 119.834 0.008 1 1305 117 117 ARG H H 7.697 0.003 1 1306 117 117 ARG HA H 3.717 0.010 1 1307 117 117 ARG HB2 H 1.360 0.013 1 1308 117 117 ARG HB3 H 1.360 0.013 1 1309 117 117 ARG HG2 H 0.701 0.010 2 1310 117 117 ARG HG3 H 0.414 0.007 2 1311 117 117 ARG HD2 H 2.934 0.003 1 1312 117 117 ARG HD3 H 2.934 0.003 1 1313 117 117 ARG HE H 7.598 0.000 1 1314 117 117 ARG C C 177.105 0.018 1 1315 117 117 ARG CA C 58.185 0.090 1 1316 117 117 ARG CB C 30.437 0.084 1 1317 117 117 ARG CG C 28.662 0.038 1 1318 117 117 ARG CD C 43.602 0.014 1 1319 117 117 ARG N N 113.356 0.080 1 1320 117 117 ARG NE N 82.944 0.000 1 1321 118 118 ASP H H 8.456 0.002 1 1322 118 118 ASP HA H 4.895 0.005 1 1323 118 118 ASP HB2 H 2.810 0.005 2 1324 118 118 ASP HB3 H 2.627 0.008 2 1325 118 118 ASP C C 176.657 0.006 1 1326 118 118 ASP CA C 53.517 0.099 1 1327 118 118 ASP CB C 42.556 0.058 1 1328 118 118 ASP N N 117.226 0.028 1 1329 119 119 GLY H H 8.183 0.002 1 1330 119 119 GLY HA2 H 3.486 0.007 2 1331 119 119 GLY HA3 H 4.201 0.010 2 1332 119 119 GLY C C 173.355 0.000 1 1333 119 119 GLY CA C 46.256 0.053 1 1334 119 119 GLY N N 109.074 0.029 1 1335 120 120 LYS H H 8.449 0.002 1 1336 120 120 LYS HA H 4.533 0.010 1 1337 120 120 LYS HB2 H 2.129 0.014 2 1338 120 120 LYS HB3 H 1.754 0.011 2 1339 120 120 LYS HG2 H 1.350 0.008 2 1340 120 120 LYS HG3 H 1.484 0.006 2 1341 120 120 LYS HE2 H 3.004 0.000 1 1342 120 120 LYS HE3 H 3.004 0.000 1 1343 120 120 LYS C C 177.229 0.004 1 1344 120 120 LYS CA C 55.287 0.102 1 1345 120 120 LYS CB C 32.581 0.069 1 1346 120 120 LYS CG C 24.887 0.000 1 1347 120 120 LYS CE C 41.964 0.000 1 1348 120 120 LYS N N 120.744 0.016 1 1349 121 121 ILE H H 8.715 0.003 1 1350 121 121 ILE HA H 3.886 0.007 1 1351 121 121 ILE HB H 1.889 0.003 1 1352 121 121 ILE HG12 H 1.877 0.007 2 1353 121 121 ILE HG13 H 1.087 0.012 2 1354 121 121 ILE HG2 H 0.872 0.016 1 1355 121 121 ILE HD1 H 0.924 0.009 1 1356 121 121 ILE C C 177.819 0.008 1 1357 121 121 ILE CA C 63.915 0.118 1 1358 121 121 ILE CB C 39.390 0.055 1 1359 121 121 ILE CG1 C 29.047 0.015 1 1360 121 121 ILE CG2 C 18.204 0.034 1 1361 121 121 ILE CD1 C 13.978 0.020 1 1362 121 121 ILE N N 121.221 0.015 1 1363 122 122 ILE H H 8.974 0.001 1 1364 122 122 ILE HA H 4.341 0.007 1 1365 122 122 ILE HB H 1.646 0.010 1 1366 122 122 ILE HG12 H 1.291 0.011 2 1367 122 122 ILE HG13 H 1.759 0.010 2 1368 122 122 ILE HG2 H 1.029 0.006 1 1369 122 122 ILE HD1 H 1.088 0.006 1 1370 122 122 ILE C C 176.978 0.009 1 1371 122 122 ILE CA C 63.719 0.081 1 1372 122 122 ILE CB C 38.652 0.088 1 1373 122 122 ILE CG1 C 28.058 0.037 1 1374 122 122 ILE CG2 C 17.575 0.015 1 1375 122 122 ILE CD1 C 13.714 0.014 1 1376 122 122 ILE N N 127.165 0.020 1 1377 123 123 SER H H 7.850 0.002 1 1378 123 123 SER HA H 4.738 0.005 1 1379 123 123 SER HB2 H 3.688 0.006 2 1380 123 123 SER HB3 H 3.971 0.010 2 1381 123 123 SER C C 174.184 0.008 1 1382 123 123 SER CA C 57.383 0.109 1 1383 123 123 SER CB C 65.326 0.108 1 1384 123 123 SER N N 111.227 0.028 1 1385 124 124 ALA H H 9.384 0.003 1 1386 124 124 ALA HA H 4.485 0.009 1 1387 124 124 ALA HB H 1.601 0.011 1 1388 124 124 ALA C C 175.147 0.000 1 1389 124 124 ALA CA C 53.035 0.104 1 1390 124 124 ALA CB C 18.662 0.124 1 1391 124 124 ALA N N 131.373 0.042 1 1392 125 125 ASN H H 8.191 0.001 1 1393 125 125 ASN HA H 5.056 0.008 1 1394 125 125 ASN HB2 H 2.902 0.008 2 1395 125 125 ASN HB3 H 2.592 0.008 2 1396 125 125 ASN HD21 H 6.904 0.003 1 1397 125 125 ASN HD22 H 7.698 0.002 1 1398 125 125 ASN C C 173.593 0.000 1 1399 125 125 ASN CA C 52.352 0.091 1 1400 125 125 ASN CB C 38.304 0.102 1 1401 125 125 ASN N N 119.476 0.023 1 1402 125 125 ASN ND2 N 112.018 0.071 1 1403 126 126 MET H H 8.376 0.002 1 1404 126 126 MET HA H 4.585 0.007 1 1405 126 126 MET HB2 H 1.939 0.011 1 1406 126 126 MET HB3 H 1.939 0.011 1 1407 126 126 MET HG2 H 3.554 0.010 2 1408 126 126 MET HG3 H 2.959 0.011 2 1409 126 126 MET HE H 2.080 0.010 1 1410 126 126 MET C C 175.215 0.004 1 1411 126 126 MET CA C 53.849 0.103 1 1412 126 126 MET CB C 31.312 0.050 1 1413 126 126 MET CG C 35.735 0.017 1 1414 126 126 MET CE C 19.506 0.011 1 1415 126 126 MET N N 122.705 0.031 1 1416 127 127 THR H H 7.714 0.002 1 1417 127 127 THR HA H 4.291 0.007 1 1418 127 127 THR HB H 4.286 0.006 1 1419 127 127 THR HG2 H 1.247 0.011 1 1420 127 127 THR C C 174.574 0.008 1 1421 127 127 THR CA C 62.085 0.102 1 1422 127 127 THR CB C 69.733 0.102 1 1423 127 127 THR CG2 C 23.017 0.009 1 1424 127 127 THR N N 111.016 0.028 1 1425 128 128 ARG H H 8.658 0.002 1 1426 128 128 ARG HA H 3.308 0.002 1 1427 128 128 ARG HB2 H 1.723 0.005 2 1428 128 128 ARG HB3 H 1.556 0.008 2 1429 128 128 ARG HG2 H 1.797 0.006 1 1430 128 128 ARG HG3 H 1.797 0.006 1 1431 128 128 ARG HD2 H 3.276 0.007 2 1432 128 128 ARG HD3 H 3.187 0.006 2 1433 128 128 ARG HE H 7.376 0.004 1 1434 128 128 ARG C C 176.978 0.000 1 1435 128 128 ARG CA C 54.727 0.056 1 1436 128 128 ARG CB C 29.598 0.070 1 1437 128 128 ARG CG C 27.539 0.000 1 1438 128 128 ARG CD C 43.864 0.014 1 1439 128 128 ARG N N 118.722 0.019 1 1440 128 128 ARG NE N 84.639 0.011 1 1441 129 129 PRO HA H 3.933 0.007 1 1442 129 129 PRO HB2 H 2.108 0.009 2 1443 129 129 PRO HB3 H 1.989 0.007 2 1444 129 129 PRO HG2 H 2.174 0.005 2 1445 129 129 PRO HG3 H 2.033 0.013 2 1446 129 129 PRO HD2 H 3.327 0.004 2 1447 129 129 PRO HD3 H 2.372 0.007 2 1448 129 129 PRO C C 175.794 0.010 1 1449 129 129 PRO CA C 66.549 0.063 1 1450 129 129 PRO CB C 31.677 0.052 1 1451 129 129 PRO CG C 28.811 0.026 1 1452 129 129 PRO CD C 50.788 0.012 1 1453 130 130 SER H H 8.375 0.002 1 1454 130 130 SER HA H 3.988 0.007 1 1455 130 130 SER HB2 H 3.989 0.009 2 1456 130 130 SER HB3 H 3.816 0.007 2 1457 130 130 SER C C 174.445 0.000 1 1458 130 130 SER CA C 58.911 0.108 1 1459 130 130 SER CB C 62.680 0.130 1 1460 130 130 SER N N 108.696 0.028 1 1461 131 131 ASP H H 7.514 0.001 1 1462 131 131 ASP HA H 4.872 0.007 1 1463 131 131 ASP HB2 H 3.232 0.010 2 1464 131 131 ASP HB3 H 2.453 0.007 2 1465 131 131 ASP C C 176.879 0.000 1 1466 131 131 ASP CA C 51.195 0.069 1 1467 131 131 ASP CB C 42.816 0.038 1 1468 131 131 ASP N N 126.377 0.019 1 1469 132 132 PRO HA H 4.392 0.006 1 1470 132 132 PRO HB2 H 2.456 0.005 2 1471 132 132 PRO HB3 H 2.007 0.011 2 1472 132 132 PRO HG2 H 2.091 0.013 1 1473 132 132 PRO HG3 H 2.091 0.013 1 1474 132 132 PRO HD2 H 4.104 0.006 1 1475 132 132 PRO HD3 H 4.104 0.006 1 1476 132 132 PRO C C 178.097 0.002 1 1477 132 132 PRO CA C 65.079 0.063 1 1478 132 132 PRO CB C 32.409 0.043 1 1479 132 132 PRO CG C 27.397 0.016 1 1480 132 132 PRO CD C 51.647 0.012 1 1481 133 133 LYS H H 8.842 0.001 1 1482 133 133 LYS HA H 3.958 0.009 1 1483 133 133 LYS HB2 H 1.774 0.010 2 1484 133 133 LYS HB3 H 1.621 0.014 2 1485 133 133 LYS HG2 H 1.605 0.013 2 1486 133 133 LYS HG3 H 1.466 0.009 2 1487 133 133 LYS C C 179.532 0.008 1 1488 133 133 LYS CA C 58.521 0.120 1 1489 133 133 LYS CB C 32.191 0.090 1 1490 133 133 LYS CG C 25.602 0.004 1 1491 133 133 LYS N N 116.306 0.016 1 1492 134 134 THR H H 8.292 0.001 1 1493 134 134 THR HA H 3.147 0.009 1 1494 134 134 THR HB H 4.045 0.007 1 1495 134 134 THR HG2 H 0.058 0.007 1 1496 134 134 THR C C 173.356 0.000 1 1497 134 134 THR CA C 66.383 0.106 1 1498 134 134 THR CB C 66.847 0.037 1 1499 134 134 THR CG2 C 23.363 0.007 1 1500 134 134 THR N N 120.833 0.022 1 1501 135 135 ALA H H 7.030 0.002 1 1502 135 135 ALA HA H 3.583 0.009 1 1503 135 135 ALA HB H 1.483 0.008 1 1504 135 135 ALA C C 178.902 0.003 1 1505 135 135 ALA CA C 54.999 0.085 1 1506 135 135 ALA CB C 17.775 0.060 1 1507 135 135 ALA N N 121.720 0.016 1 1508 136 136 GLU H H 7.216 0.001 1 1509 136 136 GLU HA H 3.922 0.007 1 1510 136 136 GLU HB2 H 1.993 0.011 1 1511 136 136 GLU HB3 H 1.993 0.011 1 1512 136 136 GLU HG2 H 2.201 0.006 2 1513 136 136 GLU HG3 H 2.380 0.012 2 1514 136 136 GLU C C 179.199 0.009 1 1515 136 136 GLU CA C 59.837 0.103 1 1516 136 136 GLU CB C 29.786 0.089 1 1517 136 136 GLU CG C 36.330 0.000 1 1518 136 136 GLU N N 114.623 0.019 1 1519 137 137 LYS H H 7.681 0.001 1 1520 137 137 LYS HA H 4.204 0.010 1 1521 137 137 LYS HB2 H 1.882 0.011 1 1522 137 137 LYS HB3 H 1.882 0.011 1 1523 137 137 LYS HG2 H 1.453 0.014 2 1524 137 137 LYS HG3 H 1.286 0.005 2 1525 137 137 LYS HD2 H 1.822 0.000 2 1526 137 137 LYS HD3 H 1.724 0.004 2 1527 137 137 LYS HE2 H 2.933 0.007 2 1528 137 137 LYS HE3 H 2.719 0.000 2 1529 137 137 LYS C C 178.834 0.009 1 1530 137 137 LYS CA C 57.343 0.089 1 1531 137 137 LYS CB C 30.463 0.078 1 1532 137 137 LYS CG C 23.846 0.003 1 1533 137 137 LYS CD C 27.530 0.004 1 1534 137 137 LYS CE C 41.480 0.050 1 1535 137 137 LYS N N 120.789 0.023 1 1536 138 138 PHE H H 8.059 0.002 1 1537 138 138 PHE HA H 4.033 0.008 1 1538 138 138 PHE HB2 H 3.140 0.010 2 1539 138 138 PHE HB3 H 2.472 0.008 2 1540 138 138 PHE HD1 H 6.114 0.008 3 1541 138 138 PHE HD2 H 6.114 0.008 3 1542 138 138 PHE HE1 H 6.633 0.012 3 1543 138 138 PHE HE2 H 6.633 0.012 3 1544 138 138 PHE HZ H 5.567 0.012 1 1545 138 138 PHE C C 178.027 0.010 1 1546 138 138 PHE CA C 57.507 0.110 1 1547 138 138 PHE CB C 35.889 0.069 1 1548 138 138 PHE CD1 C 128.612 0.020 3 1549 138 138 PHE CD2 C 128.612 0.020 3 1550 138 138 PHE CE1 C 130.107 0.000 3 1551 138 138 PHE CE2 C 130.107 0.000 3 1552 138 138 PHE CZ C 127.966 0.020 1 1553 138 138 PHE N N 118.373 0.025 1 1554 139 139 ASN H H 8.683 0.002 1 1555 139 139 ASN HA H 4.404 0.014 1 1556 139 139 ASN HB2 H 3.089 0.014 2 1557 139 139 ASN HB3 H 2.859 0.008 2 1558 139 139 ASN HD21 H 7.909 0.002 1 1559 139 139 ASN HD22 H 6.946 0.002 1 1560 139 139 ASN C C 178.190 0.015 1 1561 139 139 ASN CA C 56.224 0.113 1 1562 139 139 ASN CB C 36.734 0.085 1 1563 139 139 ASN N N 117.611 0.018 1 1564 139 139 ASN ND2 N 112.832 0.024 1 1565 140 140 GLU H H 7.868 0.001 1 1566 140 140 GLU HA H 4.005 0.003 1 1567 140 140 GLU HB2 H 2.201 0.009 1 1568 140 140 GLU HB3 H 2.201 0.009 1 1569 140 140 GLU HG2 H 2.414 0.008 2 1570 140 140 GLU HG3 H 2.088 0.004 2 1571 140 140 GLU C C 179.751 0.012 1 1572 140 140 GLU CA C 59.310 0.089 1 1573 140 140 GLU CB C 30.055 0.083 1 1574 140 140 GLU CG C 35.891 0.030 1 1575 140 140 GLU N N 121.432 0.018 1 1576 141 141 LEU H H 8.303 0.001 1 1577 141 141 LEU HA H 4.016 0.007 1 1578 141 141 LEU HB2 H 1.426 0.011 2 1579 141 141 LEU HB3 H 0.718 0.005 2 1580 141 141 LEU HG H 1.778 0.010 1 1581 141 141 LEU HD1 H 0.822 0.010 2 1582 141 141 LEU HD2 H 0.459 0.009 2 1583 141 141 LEU C C 179.293 0.009 1 1584 141 141 LEU CA C 57.436 0.079 1 1585 141 141 LEU CB C 41.183 0.078 1 1586 141 141 LEU CG C 25.943 0.022 1 1587 141 141 LEU CD1 C 21.691 0.014 2 1588 141 141 LEU CD2 C 26.584 0.012 2 1589 141 141 LEU N N 119.968 0.019 1 1590 142 142 LEU H H 8.230 0.002 1 1591 142 142 LEU HA H 4.384 0.005 1 1592 142 142 LEU HB2 H 1.691 0.019 2 1593 142 142 LEU HB3 H 1.894 0.004 2 1594 142 142 LEU HD1 H 1.007 0.008 2 1595 142 142 LEU HD2 H 0.863 0.009 2 1596 142 142 LEU C C 178.002 0.015 1 1597 142 142 LEU CA C 55.279 0.104 1 1598 142 142 LEU CB C 42.646 0.110 1 1599 142 142 LEU CD1 C 23.035 0.010 2 1600 142 142 LEU CD2 C 26.407 0.051 2 1601 142 142 LEU N N 115.040 0.021 1 1602 143 143 GLY H H 7.762 0.002 1 1603 143 143 GLY HA2 H 4.018 0.008 1 1604 143 143 GLY HA3 H 4.019 0.007 1 1605 143 143 GLY C C 175.216 0.007 1 1606 143 143 GLY CA C 46.741 0.158 1 1607 143 143 GLY N N 108.977 0.025 1 1608 144 144 LEU H H 8.241 0.002 1 1609 144 144 LEU HA H 4.488 0.008 1 1610 144 144 LEU HB2 H 1.683 0.011 1 1611 144 144 LEU HB3 H 1.681 0.011 1 1612 144 144 LEU HD1 H 0.901 0.007 2 1613 144 144 LEU HD2 H 1.078 0.007 2 1614 144 144 LEU C C 177.375 0.002 1 1615 144 144 LEU CA C 54.525 0.138 1 1616 144 144 LEU CB C 42.773 0.051 1 1617 144 144 LEU CD1 C 22.593 0.011 2 1618 144 144 LEU CD2 C 25.803 0.010 2 1619 144 144 LEU N N 119.660 0.018 1 1620 145 145 GLU H H 8.410 0.002 1 1621 145 145 GLU HA H 4.241 0.005 1 1622 145 145 GLU HB2 H 2.081 0.009 2 1623 145 145 GLU HB3 H 1.982 0.006 2 1624 145 145 GLU HG2 H 2.302 0.011 2 1625 145 145 GLU HG3 H 2.275 0.006 2 1626 145 145 GLU C C 177.075 0.007 1 1627 145 145 GLU CA C 56.799 0.093 1 1628 145 145 GLU CB C 30.168 0.093 1 1629 145 145 GLU CG C 36.306 0.008 1 1630 145 145 GLU N N 119.959 0.021 1 1631 146 146 GLY H H 8.422 0.002 1 1632 146 146 GLY HA2 H 3.904 0.007 1 1633 146 146 GLY HA3 H 3.904 0.007 1 1634 146 146 GLY C C 174.276 0.000 1 1635 146 146 GLY CA C 45.445 0.128 1 1636 146 146 GLY N N 109.412 0.034 1 1637 151 151 HIS HA H 4.656 0.000 1 1638 151 151 HIS C C 173.990 0.008 1 1639 151 151 HIS CA C 56.044 0.009 1 1640 151 151 HIS CB C 30.076 0.000 1 1641 152 152 HIS H H 8.246 0.002 1 1642 152 152 HIS HA H 4.469 0.000 1 1643 152 152 HIS C C 179.183 0.000 1 1644 152 152 HIS CA C 57.311 0.118 1 1645 152 152 HIS CB C 30.151 0.000 1 1646 152 152 HIS N N 125.378 0.026 1 stop_ save_