data_18899 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the bacterial toxin Doc ; _BMRB_accession_number 18899 _BMRB_flat_file_name bmr18899.str _Entry_type original _Submission_date 2012-12-14 _Accession_date 2012-12-14 _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 'van Nuland' Nico . . 2 Loris Remy . . 3 'De Geiter' Steven . . 4 Garcia-Pino Abel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 608 "13C chemical shifts" 488 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-16 original author . stop_ _Original_release_date 2013-10-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N backbone and side-chain chemical shift assignment of the toxin Doc in the unbound state' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23420131 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Geiter' Steven . . 2 Loris Remy . . 3 'van Nuland' Nico . . 4 Garcia-Pino Abel . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Doc monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Doc monomer' $Doc 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_Doc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Doc _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MRHISPEELIALHDANISRY GGLPGMSDPGRAEAIIGRVQ ARVAYEEITDLFEVSATYLV ATARGHIFNDANKRTALNSA LLFLRRNGVQVFDSPELADL TVGAATGEISVSSVADTLRR LYGSADPLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 HIS 4 ILE 5 SER 6 PRO 7 GLU 8 GLU 9 LEU 10 ILE 11 ALA 12 LEU 13 HIS 14 ASP 15 ALA 16 ASN 17 ILE 18 SER 19 ARG 20 TYR 21 GLY 22 GLY 23 LEU 24 PRO 25 GLY 26 MET 27 SER 28 ASP 29 PRO 30 GLY 31 ARG 32 ALA 33 GLU 34 ALA 35 ILE 36 ILE 37 GLY 38 ARG 39 VAL 40 GLN 41 ALA 42 ARG 43 VAL 44 ALA 45 TYR 46 GLU 47 GLU 48 ILE 49 THR 50 ASP 51 LEU 52 PHE 53 GLU 54 VAL 55 SER 56 ALA 57 THR 58 TYR 59 LEU 60 VAL 61 ALA 62 THR 63 ALA 64 ARG 65 GLY 66 HIS 67 ILE 68 PHE 69 ASN 70 ASP 71 ALA 72 ASN 73 LYS 74 ARG 75 THR 76 ALA 77 LEU 78 ASN 79 SER 80 ALA 81 LEU 82 LEU 83 PHE 84 LEU 85 ARG 86 ARG 87 ASN 88 GLY 89 VAL 90 GLN 91 VAL 92 PHE 93 ASP 94 SER 95 PRO 96 GLU 97 LEU 98 ALA 99 ASP 100 LEU 101 THR 102 VAL 103 GLY 104 ALA 105 ALA 106 THR 107 GLY 108 GLU 109 ILE 110 SER 111 VAL 112 SER 113 SER 114 VAL 115 ALA 116 ASP 117 THR 118 LEU 119 ARG 120 ARG 121 LEU 122 TYR 123 GLY 124 SER 125 ALA 126 ASP 127 PRO 128 LEU 129 GLU 130 HIS 131 HIS 132 HIS 133 HIS 134 HIS 135 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 3DD7 "Structure Of Doch66y In Complex With The C-terminal Domain Of Phd" 100.00 135 99.26 100.00 2.98e-90 PDB 3DD9 "Structure Of Doch66y Dimer" 100.00 135 99.26 100.00 2.98e-90 PDB 3K33 "Crystal Structure Of The Phd-Doc Complex" 93.33 126 99.21 100.00 9.56e-83 PDB 3KH2 "Crystal Structure Of The P1 Bacteriophage Doc Toxin (F68s) In Complex With The Phd Antitoxin (L17mV39A). NORTHEAST STRUCTURAL G" 92.59 134 97.60 98.40 3.57e-79 DBJ BAI39306 "toxin of P1 addiction system [Escherichia coli O111:H- str. 11128]" 93.33 126 98.41 100.00 4.04e-82 EMBL CAA66833 "doc [Escherichia coli]" 93.33 126 98.41 99.21 4.31e-82 EMBL CAP07826 "Doc [Escherichia coli]" 93.33 126 98.41 100.00 4.04e-82 EMBL CCP95093 "Death on curing protein, Doc toxin [Escherichia coli O10:K5(L):H4 str. ATCC 23506]" 93.33 126 99.21 100.00 9.56e-83 EMBL CDK53024 "Death on curing protein, Doc toxin [Escherichia coli IS5]" 93.33 126 99.21 100.00 9.56e-83 EMBL CDK58535 "Death on curing protein, Doc toxin [Escherichia coli IS9]" 93.33 126 98.41 100.00 4.04e-82 GB AAA16931 "Doc [Enterobacteria phage P1]" 93.33 126 99.21 100.00 9.56e-83 GB AAQ07577 "Doc [Enterobacteria phage P7]" 93.33 126 98.41 100.00 4.04e-82 GB AAQ14075 "Doc [Enterobacteria phage P1]" 93.33 126 99.21 100.00 9.56e-83 GB AAQ14183 "Doc [Enterobacteria phage P1]" 93.33 126 99.21 100.00 9.56e-83 GB ADD63664 "death on curing protein [Klebsiella pneumoniae]" 93.33 126 98.41 100.00 4.04e-82 REF WP_001216030 "death-on-curing family protein [Escherichia coli]" 93.33 126 97.62 100.00 2.01e-81 REF WP_001216033 "death-on-curing family protein [Escherichia coli]" 93.33 126 97.62 99.21 5.42e-81 REF WP_001216034 "MULTISPECIES: death-on-curing family protein [Enterobacteriaceae]" 93.33 126 98.41 100.00 4.04e-82 REF WP_001216035 "death-on-curing family protein [Escherichia coli]" 93.33 126 97.62 99.21 1.80e-81 REF WP_001216038 "MULTISPECIES: death-on-curing family protein [Enterobacteriaceae]" 93.33 126 98.41 100.00 3.14e-82 SP Q06259 "RecName: Full=Protein kinase doc; AltName: Full=Death on curing protein; AltName: Full=Toxin doc [Enterobacteria phage P1]" 93.33 126 99.21 100.00 9.56e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Doc 'E. coli' 562 Bacteria . Escherichia coli BL21(DE3) phd/doc stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Doc 'recombinant technology' . Escherichia coli . pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_Doc _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Doc . mM 0.5 1.0 '[U-98% 13C; U-98% 15N]' NaCl 100 mM . . 'natural abundance' 'phosphate buffer' 100 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_CCPNMR _Saveframe_category software _Name CcpNMR _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNS _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_Doc save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_Doc save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_Doc save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_Doc save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_Doc save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_Doc save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_Doc save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_Doc save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_Doc save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_Doc 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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCA' stop_ loop_ _Sample_label $sample_Doc stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Doc monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.811 0.006 1 2 1 1 MET HB2 H 1.980 0.004 1 3 1 1 MET HB3 H 1.980 0.004 1 4 1 1 MET HG2 H 2.010 0.000 2 5 1 1 MET HG3 H 2.172 0.000 2 6 1 1 MET HE H 2.117 0.001 1 7 1 1 MET C C 171.801 0.020 1 8 1 1 MET CA C 55.352 0.054 1 9 1 1 MET CB C 34.324 0.070 1 10 1 1 MET CG C 30.087 0.026 1 11 1 1 MET CE C 16.490 0.032 1 12 2 2 ARG H H 9.273 0.008 1 13 2 2 ARG HA H 4.508 0.004 1 14 2 2 ARG HB2 H 1.640 0.000 2 15 2 2 ARG HB3 H 1.332 0.003 2 16 2 2 ARG HD2 H 3.116 0.000 1 17 2 2 ARG HD3 H 3.116 0.000 1 18 2 2 ARG C C 175.278 0.006 1 19 2 2 ARG CA C 55.177 0.040 1 20 2 2 ARG CB C 31.123 0.098 1 21 2 2 ARG CG C 27.031 0.080 1 22 2 2 ARG CD C 43.303 0.008 1 23 2 2 ARG N N 125.035 0.072 1 24 3 3 HIS H H 8.640 0.006 1 25 3 3 HIS HA H 4.829 0.004 1 26 3 3 HIS HB2 H 2.909 0.009 2 27 3 3 HIS HB3 H 3.324 0.000 2 28 3 3 HIS HE1 H 7.409 0.003 1 29 3 3 HIS C C 174.941 0.032 1 30 3 3 HIS CA C 57.149 0.030 1 31 3 3 HIS CB C 33.932 0.028 1 32 3 3 HIS CE1 C 135.768 0.042 1 33 3 3 HIS N N 121.828 0.043 1 34 4 4 ILE H H 7.560 0.008 1 35 4 4 ILE HA H 4.435 0.002 1 36 4 4 ILE HB H 1.783 0.004 1 37 4 4 ILE HG12 H 1.174 0.000 2 38 4 4 ILE HG13 H 0.824 0.003 2 39 4 4 ILE HG2 H 0.881 0.000 1 40 4 4 ILE HD1 H 0.521 0.001 1 41 4 4 ILE C C 174.488 0.012 1 42 4 4 ILE CA C 59.192 0.022 1 43 4 4 ILE CB C 39.456 0.039 1 44 4 4 ILE CG1 C 27.091 0.050 1 45 4 4 ILE CG2 C 16.945 0.019 1 46 4 4 ILE CD1 C 12.650 0.026 1 47 4 4 ILE N N 117.867 0.048 1 48 5 5 SER H H 9.017 0.008 1 49 5 5 SER HA H 5.051 0.002 1 50 5 5 SER HB2 H 4.484 0.006 2 51 5 5 SER HB3 H 3.986 0.002 2 52 5 5 SER CA C 56.013 0.040 1 53 5 5 SER CB C 64.027 0.028 1 54 5 5 SER N N 120.815 0.055 1 55 6 6 PRO HA H 4.107 0.004 1 56 6 6 PRO HB2 H 2.100 0.002 2 57 6 6 PRO HB3 H 1.918 0.003 2 58 6 6 PRO HG2 H 2.403 0.001 2 59 6 6 PRO HG3 H 1.871 0.002 2 60 6 6 PRO HD2 H 3.900 0.001 2 61 6 6 PRO HD3 H 4.092 0.001 2 62 6 6 PRO C C 177.758 0.018 1 63 6 6 PRO CA C 66.148 0.043 1 64 6 6 PRO CB C 31.089 0.031 1 65 6 6 PRO CG C 28.875 0.033 1 66 6 6 PRO CD C 50.276 0.066 1 67 7 7 GLU H H 8.780 0.006 1 68 7 7 GLU HA H 3.962 0.007 1 69 7 7 GLU HB2 H 2.077 0.002 2 70 7 7 GLU HB3 H 1.963 0.000 2 71 7 7 GLU HG2 H 2.295 0.002 2 72 7 7 GLU HG3 H 2.454 0.000 2 73 7 7 GLU C C 180.057 0.004 1 74 7 7 GLU CA C 60.602 0.072 1 75 7 7 GLU CB C 28.747 0.073 1 76 7 7 GLU CG C 37.053 0.047 1 77 7 7 GLU N N 115.297 0.039 1 78 8 8 GLU H H 8.017 0.005 1 79 8 8 GLU HA H 4.042 0.000 1 80 8 8 GLU HB2 H 2.531 0.011 2 81 8 8 GLU HB3 H 1.785 0.003 2 82 8 8 GLU HG2 H 2.438 0.000 2 83 8 8 GLU HG3 H 2.253 0.000 2 84 8 8 GLU C C 179.032 0.017 1 85 8 8 GLU CA C 59.047 0.030 1 86 8 8 GLU CB C 30.137 0.081 1 87 8 8 GLU CG C 37.784 0.040 1 88 8 8 GLU N N 121.378 0.042 1 89 9 9 LEU H H 8.165 0.005 1 90 9 9 LEU HA H 3.977 0.008 1 91 9 9 LEU HB2 H 1.517 0.000 2 92 9 9 LEU HB3 H 2.324 0.000 2 93 9 9 LEU HD1 H 1.091 0.000 2 94 9 9 LEU HD2 H 1.099 0.000 2 95 9 9 LEU C C 178.709 0.000 1 96 9 9 LEU CA C 58.659 0.001 1 97 9 9 LEU CB C 42.626 0.009 1 98 9 9 LEU CD1 C 26.313 0.000 2 99 9 9 LEU CD2 C 24.912 0.000 2 100 9 9 LEU N N 122.236 0.070 1 101 10 10 ILE H H 8.354 0.006 1 102 10 10 ILE HA H 3.736 0.012 1 103 10 10 ILE HB H 1.915 0.000 1 104 10 10 ILE HG12 H 1.934 0.001 2 105 10 10 ILE HG13 H 1.171 0.000 2 106 10 10 ILE HG2 H 1.107 0.002 1 107 10 10 ILE HD1 H 0.926 0.001 1 108 10 10 ILE C C 177.633 0.000 1 109 10 10 ILE CA C 66.118 0.064 1 110 10 10 ILE CB C 38.738 0.059 1 111 10 10 ILE CG1 C 29.802 0.028 1 112 10 10 ILE CG2 C 17.576 0.049 1 113 10 10 ILE CD1 C 14.103 0.038 1 114 10 10 ILE N N 118.956 0.062 1 115 11 11 ALA H H 8.082 0.008 1 116 11 11 ALA HA H 4.234 0.005 1 117 11 11 ALA HB H 1.523 0.003 1 118 11 11 ALA CA C 55.676 0.007 1 119 11 11 ALA CB C 17.975 0.032 1 120 11 11 ALA N N 122.330 0.067 1 121 14 14 ASP HA H 4.683 0.000 1 122 14 14 ASP HB2 H 2.744 0.014 1 123 14 14 ASP HB3 H 2.744 0.014 1 124 14 14 ASP C C 178.923 0.000 1 125 14 14 ASP CA C 57.429 0.010 1 126 14 14 ASP CB C 39.392 0.012 1 127 15 15 ALA H H 8.017 0.007 1 128 15 15 ALA HA H 4.137 0.005 1 129 15 15 ALA HB H 1.457 0.002 1 130 15 15 ALA C C 180.184 0.000 1 131 15 15 ALA CA C 54.850 0.041 1 132 15 15 ALA CB C 17.752 0.025 1 133 15 15 ALA N N 123.125 0.056 1 134 16 16 ASN H H 7.546 0.005 1 135 16 16 ASN CA C 56.477 0.000 1 136 16 16 ASN N N 117.880 0.069 1 137 17 17 ILE HA H 3.762 0.006 1 138 17 17 ILE HB H 1.928 0.005 1 139 17 17 ILE HG12 H 0.966 0.003 2 140 17 17 ILE HG13 H 0.814 0.002 2 141 17 17 ILE HG2 H 0.579 0.012 1 142 17 17 ILE HD1 H 0.379 0.002 1 143 17 17 ILE C C 179.445 0.020 1 144 17 17 ILE CA C 61.324 0.048 1 145 17 17 ILE CB C 35.143 0.049 1 146 17 17 ILE CG1 C 26.466 0.020 1 147 17 17 ILE CG2 C 17.245 0.037 1 148 17 17 ILE CD1 C 9.108 0.035 1 149 18 18 SER H H 7.888 0.005 1 150 18 18 SER HA H 4.088 0.001 1 151 18 18 SER HB2 H 3.869 0.001 1 152 18 18 SER HB3 H 3.869 0.001 1 153 18 18 SER C C 175.504 0.018 1 154 18 18 SER CA C 61.464 0.010 1 155 18 18 SER CB C 62.817 0.002 1 156 18 18 SER N N 115.167 0.044 1 157 19 19 ARG H H 7.586 0.004 1 158 19 19 ARG HA H 4.000 0.003 1 159 19 19 ARG HB2 H 1.504 0.003 2 160 19 19 ARG HB3 H 1.197 0.007 2 161 19 19 ARG HG2 H 1.034 0.008 2 162 19 19 ARG HG3 H 0.694 0.002 2 163 19 19 ARG C C 177.611 0.000 1 164 19 19 ARG CA C 58.242 0.099 1 165 19 19 ARG CB C 31.206 0.075 1 166 19 19 ARG CG C 26.630 0.058 1 167 19 19 ARG CD C 43.187 0.025 1 168 19 19 ARG N N 118.583 0.056 1 169 20 20 TYR H H 8.302 0.009 1 170 20 20 TYR HA H 4.677 0.008 1 171 20 20 TYR HB2 H 3.252 0.010 2 172 20 20 TYR HB3 H 2.781 0.003 2 173 20 20 TYR HD1 H 7.225 0.009 3 174 20 20 TYR HD2 H 7.225 0.009 3 175 20 20 TYR HE1 H 6.807 0.000 3 176 20 20 TYR HE2 H 6.807 0.000 3 177 20 20 TYR C C 176.855 0.000 1 178 20 20 TYR CA C 58.250 0.057 1 179 20 20 TYR CB C 39.233 0.032 1 180 20 20 TYR CD1 C 132.835 0.170 3 181 20 20 TYR CD2 C 132.835 0.170 3 182 20 20 TYR CE1 C 118.087 0.000 3 183 20 20 TYR CE2 C 118.087 0.000 3 184 20 20 TYR N N 114.671 0.068 1 185 21 21 GLY H H 7.863 0.005 1 186 21 21 GLY HA2 H 3.915 0.003 2 187 21 21 GLY HA3 H 4.326 0.003 2 188 21 21 GLY C C 172.606 0.000 1 189 21 21 GLY CA C 44.593 0.025 1 190 21 21 GLY N N 110.387 0.036 1 191 22 22 GLY H H 7.876 0.006 1 192 22 22 GLY HA2 H 4.332 0.006 2 193 22 22 GLY HA3 H 3.723 0.003 2 194 22 22 GLY C C 173.158 0.005 1 195 22 22 GLY CA C 43.579 0.015 1 196 22 22 GLY N N 105.070 0.053 1 197 23 23 LEU H H 9.446 0.005 1 198 23 23 LEU HA H 4.671 0.005 1 199 23 23 LEU HB2 H 1.607 0.002 1 200 23 23 LEU HB3 H 1.607 0.002 1 201 23 23 LEU HD1 H 0.971 0.002 2 202 23 23 LEU HD2 H 0.925 0.001 2 203 23 23 LEU CA C 52.488 0.081 1 204 23 23 LEU CB C 42.544 0.100 1 205 23 23 LEU CG C 26.574 0.000 1 206 23 23 LEU CD1 C 25.055 0.061 2 207 23 23 LEU CD2 C 23.901 0.040 2 208 23 23 LEU N N 122.988 0.055 1 209 24 24 PRO HA H 4.545 0.005 1 210 24 24 PRO HB2 H 2.334 0.004 2 211 24 24 PRO HB3 H 2.078 0.003 2 212 24 24 PRO HG2 H 1.997 0.000 1 213 24 24 PRO HG3 H 1.997 0.000 1 214 24 24 PRO HD2 H 3.733 0.004 2 215 24 24 PRO HD3 H 4.114 0.001 2 216 24 24 PRO C C 179.004 0.000 1 217 24 24 PRO CA C 62.615 0.062 1 218 24 24 PRO CB C 33.358 0.077 1 219 24 24 PRO CG C 27.096 0.114 1 220 24 24 PRO CD C 50.857 0.064 1 221 25 25 GLY H H 9.167 0.006 1 222 25 25 GLY HA2 H 4.418 0.006 2 223 25 25 GLY HA3 H 4.162 0.003 2 224 25 25 GLY C C 175.211 0.000 1 225 25 25 GLY CA C 45.771 0.022 1 226 25 25 GLY N N 106.625 0.070 1 227 26 26 MET H H 8.768 0.008 1 228 26 26 MET HA H 4.677 0.002 1 229 26 26 MET HB2 H 2.004 0.004 1 230 26 26 MET HB3 H 2.004 0.004 1 231 26 26 MET HG2 H 2.493 0.000 2 232 26 26 MET HG3 H 2.418 0.001 2 233 26 26 MET HE H 2.006 0.000 1 234 26 26 MET C C 175.247 0.000 1 235 26 26 MET CA C 55.132 0.046 1 236 26 26 MET CB C 36.218 0.058 1 237 26 26 MET CG C 31.620 0.028 1 238 26 26 MET CE C 16.896 0.000 1 239 26 26 MET N N 118.877 0.032 1 240 27 27 SER H H 8.997 0.006 1 241 27 27 SER HA H 4.247 0.003 1 242 27 27 SER HB2 H 3.829 0.001 2 243 27 27 SER HB3 H 3.717 0.002 2 244 27 27 SER C C 174.775 0.027 1 245 27 27 SER CA C 60.454 0.044 1 246 27 27 SER CB C 63.074 0.007 1 247 27 27 SER N N 119.299 0.059 1 248 28 28 ASP H H 7.574 0.005 1 249 28 28 ASP HA H 5.042 0.000 1 250 28 28 ASP HB2 H 2.688 0.002 2 251 28 28 ASP HB3 H 2.573 0.004 2 252 28 28 ASP CA C 51.460 0.009 1 253 28 28 ASP CB C 43.059 0.039 1 254 28 28 ASP N N 118.596 0.044 1 255 29 29 PRO HA H 4.553 0.004 1 256 29 29 PRO HB2 H 2.028 0.005 2 257 29 29 PRO HB3 H 2.420 0.002 2 258 29 29 PRO HG2 H 2.039 0.000 1 259 29 29 PRO HG3 H 2.039 0.000 1 260 29 29 PRO HD2 H 3.889 0.000 2 261 29 29 PRO HD3 H 3.819 0.000 2 262 29 29 PRO C C 177.851 0.000 1 263 29 29 PRO CA C 64.445 0.038 1 264 29 29 PRO CB C 32.100 0.049 1 265 29 29 PRO CG C 27.359 0.029 1 266 29 29 PRO CD C 51.292 0.071 1 267 30 30 GLY H H 8.600 0.005 1 268 30 30 GLY HA2 H 4.286 0.003 2 269 30 30 GLY HA3 H 3.856 0.005 2 270 30 30 GLY C C 176.506 0.000 1 271 30 30 GLY CA C 45.744 0.023 1 272 30 30 GLY N N 107.006 0.046 1 273 31 31 ARG H H 7.750 0.002 1 274 31 31 ARG HA H 4.058 0.007 1 275 31 31 ARG HB2 H 1.834 0.001 2 276 31 31 ARG HB3 H 1.782 0.001 2 277 31 31 ARG HG2 H 1.756 0.000 2 278 31 31 ARG HG3 H 1.617 0.000 2 279 31 31 ARG HD2 H 3.191 0.004 1 280 31 31 ARG HD3 H 3.191 0.004 1 281 31 31 ARG C C 177.508 0.000 1 282 31 31 ARG CA C 58.893 0.000 1 283 31 31 ARG CB C 30.749 0.014 1 284 31 31 ARG CG C 27.923 0.017 1 285 31 31 ARG CD C 42.919 0.119 1 286 31 31 ARG N N 121.172 0.043 1 287 32 32 ALA H H 7.690 0.005 1 288 32 32 ALA HA H 3.830 0.003 1 289 32 32 ALA HB H 1.380 0.005 1 290 32 32 ALA C C 178.539 0.000 1 291 32 32 ALA CA C 55.744 0.003 1 292 32 32 ALA CB C 17.495 0.004 1 293 32 32 ALA N N 120.458 0.037 1 294 33 33 GLU H H 8.411 0.004 1 295 33 33 GLU HA H 3.766 0.011 1 296 33 33 GLU HB2 H 2.053 0.004 1 297 33 33 GLU HB3 H 2.053 0.004 1 298 33 33 GLU HG2 H 2.272 0.000 1 299 33 33 GLU HG3 H 2.272 0.000 1 300 33 33 GLU C C 179.160 0.000 1 301 33 33 GLU CA C 59.490 0.024 1 302 33 33 GLU CB C 29.236 0.002 1 303 33 33 GLU CG C 36.284 0.057 1 304 33 33 GLU N N 117.700 0.056 1 305 34 34 ALA H H 7.684 0.007 1 306 34 34 ALA HA H 4.104 0.008 1 307 34 34 ALA HB H 1.462 0.002 1 308 34 34 ALA C C 180.571 0.000 1 309 34 34 ALA CA C 55.138 0.043 1 310 34 34 ALA CB C 18.479 0.063 1 311 34 34 ALA N N 121.396 0.049 1 312 35 35 ILE H H 8.139 0.007 1 313 35 35 ILE HA H 3.748 0.007 1 314 35 35 ILE HB H 1.901 0.003 1 315 35 35 ILE HG12 H 1.508 0.001 2 316 35 35 ILE HG13 H 1.408 0.001 2 317 35 35 ILE HG2 H 0.768 0.001 1 318 35 35 ILE HD1 H 0.760 0.000 1 319 35 35 ILE C C 178.059 0.015 1 320 35 35 ILE CA C 63.544 0.032 1 321 35 35 ILE CB C 36.549 0.040 1 322 35 35 ILE CG1 C 28.890 0.075 1 323 35 35 ILE CG2 C 17.515 0.050 1 324 35 35 ILE CD1 C 11.242 0.048 1 325 35 35 ILE N N 118.074 0.072 1 326 36 36 ILE H H 8.212 0.006 1 327 36 36 ILE HA H 3.703 0.003 1 328 36 36 ILE HB H 2.171 0.006 1 329 36 36 ILE HG12 H 1.769 0.000 2 330 36 36 ILE HG13 H 1.286 0.001 2 331 36 36 ILE HG2 H 1.085 0.001 1 332 36 36 ILE HD1 H 0.897 0.003 1 333 36 36 ILE C C 178.462 0.000 1 334 36 36 ILE CA C 62.514 0.054 1 335 36 36 ILE CB C 35.478 0.066 1 336 36 36 ILE CG1 C 28.347 0.049 1 337 36 36 ILE CG2 C 18.541 0.047 1 338 36 36 ILE CD1 C 9.235 0.052 1 339 36 36 ILE N N 119.631 0.085 1 340 37 37 GLY H H 8.257 0.003 1 341 37 37 GLY HA2 H 3.915 0.002 2 342 37 37 GLY HA3 H 3.736 0.004 2 343 37 37 GLY C C 176.786 0.000 1 344 37 37 GLY CA C 47.239 0.017 1 345 37 37 GLY N N 107.008 0.047 1 346 38 38 ARG H H 7.625 0.008 1 347 38 38 ARG HA H 4.102 0.006 1 348 38 38 ARG HB2 H 1.985 0.008 1 349 38 38 ARG HB3 H 1.985 0.008 1 350 38 38 ARG HD2 H 3.115 0.000 2 351 38 38 ARG HD3 H 2.992 0.002 2 352 38 38 ARG C C 179.242 0.000 1 353 38 38 ARG CA C 59.312 0.034 1 354 38 38 ARG CB C 30.052 0.086 1 355 38 38 ARG CG C 27.538 0.066 1 356 38 38 ARG CD C 43.746 0.036 1 357 38 38 ARG N N 122.471 0.080 1 358 39 39 VAL H H 7.852 0.006 1 359 39 39 VAL HA H 3.271 0.002 1 360 39 39 VAL HB H 1.943 0.007 1 361 39 39 VAL HG1 H 0.658 0.002 2 362 39 39 VAL HG2 H -0.218 0.007 2 363 39 39 VAL C C 177.454 0.049 1 364 39 39 VAL CA C 66.808 0.057 1 365 39 39 VAL CB C 31.462 0.063 1 366 39 39 VAL CG1 C 22.537 0.033 2 367 39 39 VAL CG2 C 18.695 0.035 2 368 39 39 VAL N N 121.429 0.057 1 369 40 40 GLN H H 7.955 0.010 1 370 40 40 GLN HA H 3.343 0.001 1 371 40 40 GLN HB2 H 1.823 0.007 1 372 40 40 GLN HB3 H 1.823 0.007 1 373 40 40 GLN HG2 H 1.468 0.000 2 374 40 40 GLN HG3 H 2.345 0.000 2 375 40 40 GLN C C 178.828 0.116 1 376 40 40 GLN CA C 59.801 0.036 1 377 40 40 GLN CB C 27.121 0.113 1 378 40 40 GLN CG C 34.147 0.013 1 379 40 40 GLN N N 116.011 0.065 1 380 41 41 ALA H H 8.291 0.012 1 381 41 41 ALA HA H 4.210 0.000 1 382 41 41 ALA HB H 1.475 0.006 1 383 41 41 ALA C C 179.675 0.000 1 384 41 41 ALA CA C 55.002 0.001 1 385 41 41 ALA CB C 18.192 0.008 1 386 41 41 ALA N N 121.784 0.093 1 387 42 42 ARG H H 8.023 0.011 1 388 42 42 ARG HA H 4.022 0.014 1 389 42 42 ARG HB2 H 1.797 0.010 2 390 42 42 ARG HB3 H 1.930 0.006 2 391 42 42 ARG C C 178.202 0.000 1 392 42 42 ARG CA C 59.706 0.014 1 393 42 42 ARG CB C 29.473 0.045 1 394 42 42 ARG N N 119.890 0.096 1 395 43 43 VAL H H 8.016 0.005 1 396 43 43 VAL HA H 3.497 0.007 1 397 43 43 VAL HB H 2.197 0.001 1 398 43 43 VAL HG1 H 1.053 0.003 2 399 43 43 VAL HG2 H 1.177 0.010 2 400 43 43 VAL C C 177.921 0.012 1 401 43 43 VAL CA C 66.458 0.036 1 402 43 43 VAL CB C 31.816 0.067 1 403 43 43 VAL CG1 C 24.287 0.074 2 404 43 43 VAL CG2 C 21.737 0.050 2 405 43 43 VAL N N 117.489 0.057 1 406 44 44 ALA H H 7.522 0.011 1 407 44 44 ALA HA H 4.260 0.006 1 408 44 44 ALA HB H 1.468 0.010 1 409 44 44 ALA C C 180.582 0.007 1 410 44 44 ALA CA C 54.679 0.029 1 411 44 44 ALA CB C 18.648 0.003 1 412 44 44 ALA N N 119.417 0.056 1 413 45 45 TYR H H 8.713 0.015 1 414 45 45 TYR HA H 4.269 0.005 1 415 45 45 TYR HB2 H 3.293 0.002 2 416 45 45 TYR HB3 H 3.023 0.013 2 417 45 45 TYR HD1 H 7.138 0.004 3 418 45 45 TYR HD2 H 7.138 0.004 3 419 45 45 TYR HE1 H 6.844 0.004 3 420 45 45 TYR HE2 H 6.844 0.004 3 421 45 45 TYR C C 178.059 0.000 1 422 45 45 TYR CA C 61.127 0.013 1 423 45 45 TYR CB C 38.861 0.035 1 424 45 45 TYR CD1 C 133.146 0.000 3 425 45 45 TYR CD2 C 133.146 0.000 3 426 45 45 TYR CE1 C 118.243 0.106 3 427 45 45 TYR CE2 C 118.243 0.106 3 428 45 45 TYR N N 119.262 0.043 1 429 46 46 GLU H H 8.532 0.013 1 430 46 46 GLU HA H 4.165 0.001 1 431 46 46 GLU HB2 H 1.931 0.000 2 432 46 46 GLU HB3 H 2.243 0.007 2 433 46 46 GLU HG2 H 2.473 0.000 2 434 46 46 GLU HG3 H 2.342 0.000 2 435 46 46 GLU C C 175.051 0.031 1 436 46 46 GLU CA C 56.247 0.011 1 437 46 46 GLU CB C 29.407 0.049 1 438 46 46 GLU CG C 37.472 0.003 1 439 46 46 GLU N N 115.315 0.050 1 440 47 47 GLU H H 7.516 0.003 1 441 47 47 GLU HA H 3.852 0.004 1 442 47 47 GLU HB2 H 2.065 0.000 2 443 47 47 GLU HB3 H 2.156 0.001 2 444 47 47 GLU HG2 H 2.157 0.000 2 445 47 47 GLU HG3 H 2.095 0.000 2 446 47 47 GLU C C 175.187 0.006 1 447 47 47 GLU CA C 56.885 0.030 1 448 47 47 GLU CB C 26.986 0.040 1 449 47 47 GLU CG C 36.926 0.041 1 450 47 47 GLU N N 117.587 0.050 1 451 48 48 ILE H H 8.068 0.003 1 452 48 48 ILE HA H 3.994 0.006 1 453 48 48 ILE HB H 1.762 0.007 1 454 48 48 ILE HG12 H 1.066 0.001 2 455 48 48 ILE HG13 H 1.569 0.000 2 456 48 48 ILE HG2 H 0.903 0.006 1 457 48 48 ILE HD1 H 0.744 0.000 1 458 48 48 ILE C C 176.382 0.000 1 459 48 48 ILE CA C 62.112 0.023 1 460 48 48 ILE CB C 38.330 0.052 1 461 48 48 ILE CG1 C 27.476 0.039 1 462 48 48 ILE CG2 C 18.919 0.057 1 463 48 48 ILE CD1 C 12.667 0.021 1 464 48 48 ILE N N 119.259 0.049 1 465 49 49 THR H H 8.411 0.007 1 466 49 49 THR HA H 4.312 0.008 1 467 49 49 THR HB H 4.320 0.006 1 468 49 49 THR HG2 H 1.120 0.003 1 469 49 49 THR C C 174.555 0.017 1 470 49 49 THR CA C 61.150 0.128 1 471 49 49 THR CB C 70.007 0.080 1 472 49 49 THR CG2 C 21.434 0.066 1 473 49 49 THR N N 115.695 0.043 1 474 50 50 ASP H H 7.747 0.003 1 475 50 50 ASP HA H 4.635 0.005 1 476 50 50 ASP HB2 H 2.778 0.002 2 477 50 50 ASP HB3 H 2.839 0.003 2 478 50 50 ASP C C 176.747 0.007 1 479 50 50 ASP CA C 54.300 0.048 1 480 50 50 ASP CB C 42.977 0.051 1 481 50 50 ASP N N 124.018 0.047 1 482 51 51 LEU H H 8.953 0.004 1 483 51 51 LEU HA H 3.918 0.003 1 484 51 51 LEU HB2 H 1.254 0.004 2 485 51 51 LEU HB3 H 0.965 0.012 2 486 51 51 LEU HD1 H 0.816 0.004 2 487 51 51 LEU HD2 H 0.757 0.000 2 488 51 51 LEU C C 178.958 0.009 1 489 51 51 LEU CA C 57.781 0.042 1 490 51 51 LEU CB C 42.686 0.084 1 491 51 51 LEU CD1 C 23.026 0.066 2 492 51 51 LEU CD2 C 26.485 0.009 2 493 51 51 LEU N N 126.437 0.045 1 494 52 52 PHE H H 8.019 0.004 1 495 52 52 PHE HA H 4.158 0.004 1 496 52 52 PHE HB2 H 3.276 0.005 2 497 52 52 PHE HB3 H 3.308 0.003 2 498 52 52 PHE HD1 H 7.419 0.002 3 499 52 52 PHE HD2 H 7.419 0.002 3 500 52 52 PHE C C 178.080 0.004 1 501 52 52 PHE CA C 62.384 0.043 1 502 52 52 PHE CB C 37.353 0.071 1 503 52 52 PHE CD1 C 131.509 0.000 3 504 52 52 PHE CD2 C 131.509 0.000 3 505 52 52 PHE N N 117.785 0.052 1 506 53 53 GLU H H 8.234 0.005 1 507 53 53 GLU HA H 3.983 0.003 1 508 53 53 GLU HB2 H 2.080 0.002 1 509 53 53 GLU HB3 H 2.080 0.002 1 510 53 53 GLU HG2 H 2.209 0.001 1 511 53 53 GLU HG3 H 2.209 0.001 1 512 53 53 GLU C C 180.142 0.000 1 513 53 53 GLU CA C 59.591 0.052 1 514 53 53 GLU CB C 29.513 0.027 1 515 53 53 GLU CG C 35.984 0.037 1 516 53 53 GLU N N 121.807 0.053 1 517 54 54 VAL H H 8.232 0.004 1 518 54 54 VAL HA H 3.233 0.004 1 519 54 54 VAL HB H 1.918 0.001 1 520 54 54 VAL HG1 H 0.942 0.002 2 521 54 54 VAL HG2 H 0.469 0.006 2 522 54 54 VAL C C 177.754 0.000 1 523 54 54 VAL CA C 68.142 0.049 1 524 54 54 VAL CB C 30.467 0.094 1 525 54 54 VAL CG1 C 23.521 0.073 2 526 54 54 VAL CG2 C 23.786 0.061 2 527 54 54 VAL N N 120.670 0.054 1 528 55 55 SER H H 8.430 0.006 1 529 55 55 SER HA H 3.667 0.003 1 530 55 55 SER HB2 H 3.921 0.000 1 531 55 55 SER HB3 H 3.921 0.000 1 532 55 55 SER C C 176.493 0.010 1 533 55 55 SER CA C 63.161 0.105 1 534 55 55 SER CB C 63.615 0.006 1 535 55 55 SER N N 115.397 0.064 1 536 56 56 ALA H H 8.210 0.005 1 537 56 56 ALA HA H 3.939 0.001 1 538 56 56 ALA HB H 1.619 0.005 1 539 56 56 ALA C C 178.241 0.000 1 540 56 56 ALA CA C 55.062 0.032 1 541 56 56 ALA CB C 20.987 0.009 1 542 56 56 ALA N N 118.981 0.067 1 543 57 57 THR H H 7.839 0.004 1 544 57 57 THR HA H 4.368 0.006 1 545 57 57 THR HB H 4.392 0.015 1 546 57 57 THR HG2 H 1.122 0.003 1 547 57 57 THR C C 177.087 0.000 1 548 57 57 THR CA C 67.631 0.047 1 549 57 57 THR CG2 C 21.808 0.032 1 550 57 57 THR N N 116.159 0.050 1 551 58 58 TYR H H 7.948 0.004 1 552 58 58 TYR HA H 3.860 0.001 1 553 58 58 TYR HB2 H 3.081 0.005 1 554 58 58 TYR HB3 H 3.081 0.005 1 555 58 58 TYR HD1 H 6.729 0.002 3 556 58 58 TYR HD2 H 6.729 0.002 3 557 58 58 TYR HE1 H 6.581 0.000 3 558 58 58 TYR HE2 H 6.581 0.000 3 559 58 58 TYR C C 178.757 0.000 1 560 58 58 TYR CA C 64.555 0.024 1 561 58 58 TYR CB C 38.292 0.076 1 562 58 58 TYR CD1 C 132.179 0.000 3 563 58 58 TYR CD2 C 132.179 0.000 3 564 58 58 TYR CE1 C 118.720 0.000 3 565 58 58 TYR CE2 C 118.720 0.000 3 566 58 58 TYR N N 120.256 0.048 1 567 59 59 LEU H H 8.257 0.006 1 568 59 59 LEU HA H 3.889 0.005 1 569 59 59 LEU HB2 H 1.894 0.004 1 570 59 59 LEU HB3 H 1.894 0.004 1 571 59 59 LEU HG H 1.524 0.005 1 572 59 59 LEU HD1 H 0.868 0.005 2 573 59 59 LEU HD2 H 0.818 0.003 2 574 59 59 LEU C C 178.733 0.000 1 575 59 59 LEU CA C 60.224 0.078 1 576 59 59 LEU CB C 43.026 0.113 1 577 59 59 LEU CG C 28.907 0.033 1 578 59 59 LEU CD1 C 26.103 0.053 2 579 59 59 LEU CD2 C 24.676 0.044 2 580 59 59 LEU N N 121.167 0.067 1 581 60 60 VAL H H 8.801 0.005 1 582 60 60 VAL HA H 3.323 0.004 1 583 60 60 VAL HB H 2.036 0.005 1 584 60 60 VAL HG1 H 0.949 0.007 2 585 60 60 VAL HG2 H 1.090 0.003 2 586 60 60 VAL C C 177.156 0.000 1 587 60 60 VAL CA C 67.772 0.000 1 588 60 60 VAL CB C 31.975 0.013 1 589 60 60 VAL CG1 C 21.456 0.000 2 590 60 60 VAL CG2 C 23.852 0.000 2 591 60 60 VAL N N 118.174 0.056 1 592 61 61 ALA H H 8.199 0.006 1 593 61 61 ALA HA H 4.043 0.004 1 594 61 61 ALA HB H 1.304 0.007 1 595 61 61 ALA C C 181.541 0.000 1 596 61 61 ALA CA C 55.148 0.071 1 597 61 61 ALA CB C 18.955 0.012 1 598 61 61 ALA N N 119.230 0.063 1 599 62 62 THR H H 7.866 0.007 1 600 62 62 THR HA H 3.950 0.005 1 601 62 62 THR HB H 4.233 0.009 1 602 62 62 THR HG2 H 1.337 0.002 1 603 62 62 THR C C 177.590 0.000 1 604 62 62 THR CA C 66.058 0.043 1 605 62 62 THR CB C 68.079 0.100 1 606 62 62 THR CG2 C 22.144 0.022 1 607 62 62 THR N N 110.336 0.064 1 608 63 63 ALA H H 8.894 0.004 1 609 63 63 ALA HA H 3.872 0.009 1 610 63 63 ALA HB H 1.413 0.005 1 611 63 63 ALA C C 179.223 0.000 1 612 63 63 ALA CA C 55.989 0.001 1 613 63 63 ALA CB C 17.639 0.021 1 614 63 63 ALA N N 125.868 0.052 1 615 64 64 ARG H H 8.068 0.006 1 616 64 64 ARG HA H 4.496 0.001 1 617 64 64 ARG HB2 H 2.059 0.000 2 618 64 64 ARG HB3 H 1.812 0.007 2 619 64 64 ARG C C 178.016 0.000 1 620 64 64 ARG CA C 56.744 0.002 1 621 64 64 ARG CB C 30.823 0.002 1 622 64 64 ARG N N 112.517 0.067 1 623 65 65 GLY H H 7.472 0.006 1 624 65 65 GLY HA2 H 3.983 0.004 2 625 65 65 GLY HA3 H 3.491 0.003 2 626 65 65 GLY C C 177.127 4.064 1 627 65 65 GLY CA C 46.881 0.026 1 628 65 65 GLY N N 106.363 0.034 1 629 66 66 HIS H H 8.604 0.015 1 630 66 66 HIS HA H 3.951 0.002 1 631 66 66 HIS HB2 H 3.439 0.017 2 632 66 66 HIS HB3 H 2.985 0.002 2 633 66 66 HIS C C 174.686 0.000 1 634 66 66 HIS CA C 56.525 0.081 1 635 66 66 HIS CB C 27.416 0.065 1 636 66 66 HIS N N 118.998 0.078 1 637 67 67 ILE H H 9.105 0.005 1 638 67 67 ILE HA H 3.223 0.005 1 639 67 67 ILE HB H 1.304 0.000 1 640 67 67 ILE HG12 H 1.110 0.000 2 641 67 67 ILE HG13 H 0.493 0.000 2 642 67 67 ILE HG2 H -0.218 0.000 1 643 67 67 ILE HD1 H 0.767 0.003 1 644 67 67 ILE C C 175.640 0.012 1 645 67 67 ILE CA C 64.352 0.037 1 646 67 67 ILE CB C 38.542 0.051 1 647 67 67 ILE CG1 C 29.161 0.001 1 648 67 67 ILE CG2 C 17.622 0.006 1 649 67 67 ILE CD1 C 14.303 0.050 1 650 67 67 ILE N N 118.480 0.047 1 651 68 68 PHE H H 8.362 0.011 1 652 68 68 PHE HD1 H 7.225 0.000 3 653 68 68 PHE HD2 H 7.225 0.000 3 654 68 68 PHE CA C 55.983 0.000 1 655 68 68 PHE N N 114.332 0.087 1 656 70 70 ASP HA H 5.004 0.000 1 657 70 70 ASP HB2 H 2.892 0.003 1 658 70 70 ASP HB3 H 2.892 0.003 1 659 70 70 ASP CA C 52.723 0.000 1 660 70 70 ASP CB C 45.433 0.000 1 661 71 71 ALA HA H 4.725 0.000 1 662 71 71 ALA HB H 1.291 0.001 1 663 71 71 ALA CA C 52.674 0.000 1 664 71 71 ALA CB C 16.132 0.000 1 665 73 73 LYS HA H 4.152 0.010 1 666 73 73 LYS HB2 H 1.919 0.000 1 667 73 73 LYS HB3 H 1.919 0.000 1 668 73 73 LYS HD2 H 1.629 0.000 2 669 73 73 LYS HD3 H 1.861 0.000 2 670 73 73 LYS HE2 H 3.047 0.000 2 671 73 73 LYS HE3 H 3.167 0.003 2 672 73 73 LYS C C 176.254 0.000 1 673 73 73 LYS CA C 56.703 0.000 1 674 73 73 LYS CB C 30.404 0.000 1 675 73 73 LYS CG C 26.055 0.000 1 676 73 73 LYS CD C 28.857 0.009 1 677 73 73 LYS CE C 40.444 0.001 1 678 74 74 ARG H H 8.259 0.015 1 679 74 74 ARG CA C 55.900 0.000 1 680 74 74 ARG CB C 30.186 0.000 1 681 74 74 ARG N N 119.422 0.049 1 682 75 75 THR C C 175.586 0.000 1 683 76 76 ALA H H 8.567 0.013 1 684 76 76 ALA HA H 4.155 0.005 1 685 76 76 ALA HB H 1.798 0.003 1 686 76 76 ALA C C 180.114 0.000 1 687 76 76 ALA CA C 55.959 0.014 1 688 76 76 ALA CB C 19.296 0.031 1 689 76 76 ALA N N 127.453 0.043 1 690 77 77 LEU H H 7.993 0.008 1 691 77 77 LEU HA H 4.043 0.000 1 692 77 77 LEU HB2 H 1.837 0.000 1 693 77 77 LEU HB3 H 1.837 0.000 1 694 77 77 LEU HG H 1.658 0.000 1 695 77 77 LEU HD1 H 0.902 0.000 2 696 77 77 LEU HD2 H 0.933 0.000 2 697 77 77 LEU C C 178.116 0.016 1 698 77 77 LEU CA C 58.223 0.000 1 699 77 77 LEU CB C 40.973 0.000 1 700 77 77 LEU CG C 27.045 0.000 1 701 77 77 LEU CD1 C 25.692 0.000 2 702 77 77 LEU CD2 C 23.461 0.000 2 703 77 77 LEU N N 119.022 0.042 1 704 78 78 ASN H H 8.186 0.018 1 705 78 78 ASN HA H 4.403 0.003 1 706 78 78 ASN HB2 H 2.908 0.008 2 707 78 78 ASN HB3 H 2.840 0.000 1 708 78 78 ASN HD21 H 7.191 0.003 1 709 78 78 ASN HD22 H 7.517 0.005 1 710 78 78 ASN C C 178.830 0.000 1 711 78 78 ASN CA C 56.280 0.036 1 712 78 78 ASN CB C 39.111 0.101 1 713 78 78 ASN N N 115.478 0.018 1 714 78 78 ASN ND2 N 110.245 0.036 1 715 79 79 SER H H 8.924 0.005 1 716 79 79 SER HA H 4.272 0.003 1 717 79 79 SER HB2 H 3.673 0.001 2 718 79 79 SER HB3 H 3.845 0.004 2 719 79 79 SER C C 174.189 0.000 1 720 79 79 SER CA C 62.696 0.000 1 721 79 79 SER CB C 62.726 0.000 1 722 79 79 SER N N 118.681 0.047 1 723 80 80 ALA H H 7.463 0.004 1 724 80 80 ALA HA H 4.024 0.002 1 725 80 80 ALA HB H 1.595 0.000 1 726 80 80 ALA C C 181.004 0.000 1 727 80 80 ALA CA C 55.548 0.035 1 728 80 80 ALA CB C 19.485 0.092 1 729 80 80 ALA N N 127.294 0.056 1 730 81 81 LEU H H 7.967 0.008 1 731 81 81 LEU HG H 1.852 0.000 1 732 81 81 LEU HD1 H 0.815 0.001 2 733 81 81 LEU HD2 H 0.688 0.002 2 734 81 81 LEU C C 178.563 0.000 1 735 81 81 LEU CA C 58.026 0.000 1 736 81 81 LEU CB C 40.835 0.030 1 737 81 81 LEU CG C 27.356 0.010 1 738 81 81 LEU CD1 C 24.682 0.002 2 739 81 81 LEU CD2 C 21.672 0.035 2 740 81 81 LEU N N 117.365 0.053 1 741 82 82 LEU H H 8.341 0.018 1 742 82 82 LEU HA H 4.014 0.004 1 743 82 82 LEU HB2 H 1.502 0.003 2 744 82 82 LEU HB3 H 1.801 0.000 2 745 82 82 LEU HG H 1.259 0.000 1 746 82 82 LEU HD1 H 0.892 0.000 2 747 82 82 LEU HD2 H 0.815 0.000 2 748 82 82 LEU C C 177.928 0.000 1 749 82 82 LEU CA C 57.864 0.017 1 750 82 82 LEU CB C 41.461 0.000 1 751 82 82 LEU CG C 27.231 0.000 1 752 82 82 LEU CD1 C 23.032 0.000 2 753 82 82 LEU CD2 C 26.100 0.000 2 754 82 82 LEU N N 121.622 0.154 1 755 83 83 PHE H H 8.153 0.004 1 756 83 83 PHE HA H 3.515 0.009 1 757 83 83 PHE HB2 H 2.627 0.000 2 758 83 83 PHE HB3 H 3.000 0.004 2 759 83 83 PHE HD1 H 6.798 0.001 3 760 83 83 PHE HD2 H 6.798 0.001 3 761 83 83 PHE C C 177.749 0.015 1 762 83 83 PHE CA C 62.629 0.040 1 763 83 83 PHE CB C 38.342 0.044 1 764 83 83 PHE CD1 C 130.914 0.000 3 765 83 83 PHE CD2 C 130.914 0.000 3 766 83 83 PHE N N 117.457 0.042 1 767 84 84 LEU H H 7.474 0.010 1 768 84 84 LEU HA H 3.545 0.005 1 769 84 84 LEU HB2 H 1.904 0.000 2 770 84 84 LEU HB3 H 1.028 0.000 2 771 84 84 LEU HD1 H 0.981 0.000 2 772 84 84 LEU HD2 H 0.499 0.001 2 773 84 84 LEU C C 178.347 0.019 1 774 84 84 LEU CA C 58.635 0.038 1 775 84 84 LEU CB C 40.716 0.075 1 776 84 84 LEU CD1 C 26.521 0.058 2 777 84 84 LEU CD2 C 23.052 0.031 2 778 84 84 LEU N N 119.747 0.063 1 779 85 85 ARG H H 8.383 0.010 1 780 85 85 ARG HA H 4.325 0.004 1 781 85 85 ARG HB2 H 1.801 0.000 1 782 85 85 ARG HB3 H 1.801 0.000 1 783 85 85 ARG HG2 H 1.777 0.000 2 784 85 85 ARG HG3 H 1.636 0.000 2 785 85 85 ARG HD2 H 3.115 0.000 1 786 85 85 ARG HD3 H 3.115 0.000 1 787 85 85 ARG C C 177.133 4.108 1 788 85 85 ARG CA C 59.304 0.058 1 789 85 85 ARG CB C 30.493 0.042 1 790 85 85 ARG CG C 27.789 0.017 1 791 85 85 ARG CD C 43.776 0.012 1 792 85 85 ARG N N 121.277 0.041 1 793 86 86 ARG H H 8.617 0.006 1 794 86 86 ARG HA H 3.992 0.000 1 795 86 86 ARG HB2 H 1.470 0.001 2 796 86 86 ARG HB3 H 1.744 0.001 2 797 86 86 ARG C C 176.268 0.021 1 798 86 86 ARG CA C 57.821 0.002 1 799 86 86 ARG CB C 30.263 0.019 1 800 86 86 ARG N N 118.860 0.056 1 801 87 87 ASN H H 7.188 0.005 1 802 87 87 ASN HA H 4.624 0.002 1 803 87 87 ASN HB2 H 1.844 0.000 2 804 87 87 ASN HB3 H 2.779 0.005 2 805 87 87 ASN HD21 H 6.694 0.005 1 806 87 87 ASN HD22 H 7.475 0.002 1 807 87 87 ASN C C 173.768 0.000 1 808 87 87 ASN CA C 53.375 0.018 1 809 87 87 ASN CB C 40.638 0.006 1 810 87 87 ASN N N 115.233 0.049 1 811 87 87 ASN ND2 N 120.843 0.023 1 812 88 88 GLY H H 7.474 0.004 1 813 88 88 GLY HA2 H 3.676 0.000 2 814 88 88 GLY HA3 H 4.073 0.001 2 815 88 88 GLY C C 173.717 0.010 1 816 88 88 GLY CA C 46.472 0.010 1 817 88 88 GLY N N 104.799 0.055 1 818 89 89 VAL H H 7.879 0.005 1 819 89 89 VAL HA H 4.036 0.002 1 820 89 89 VAL HB H 1.546 0.004 1 821 89 89 VAL HG1 H 0.914 0.007 2 822 89 89 VAL HG2 H 0.639 0.002 2 823 89 89 VAL C C 175.087 0.000 1 824 89 89 VAL CA C 61.781 0.064 1 825 89 89 VAL CB C 32.655 0.016 1 826 89 89 VAL CG1 C 21.475 0.031 2 827 89 89 VAL CG2 C 21.304 0.054 2 828 89 89 VAL N N 123.428 0.048 1 829 90 90 GLN H H 8.549 0.007 1 830 90 90 GLN HA H 4.292 0.005 1 831 90 90 GLN HB2 H 2.117 0.000 1 832 90 90 GLN HB3 H 2.117 0.000 1 833 90 90 GLN HG2 H 2.393 0.003 2 834 90 90 GLN HG3 H 2.435 0.000 2 835 90 90 GLN HE21 H 7.567 0.004 1 836 90 90 GLN HE22 H 6.889 0.003 1 837 90 90 GLN C C 175.254 0.017 1 838 90 90 GLN CA C 55.877 0.002 1 839 90 90 GLN CB C 28.427 0.081 1 840 90 90 GLN CG C 33.992 0.007 1 841 90 90 GLN N N 126.626 0.050 1 842 90 90 GLN NE2 N 112.631 0.097 1 843 91 91 VAL H H 7.873 0.005 1 844 91 91 VAL HA H 3.977 0.009 1 845 91 91 VAL HB H 1.234 0.003 1 846 91 91 VAL HG1 H 0.260 0.000 2 847 91 91 VAL HG2 H 0.557 0.003 2 848 91 91 VAL C C 174.293 0.013 1 849 91 91 VAL CA C 59.429 0.044 1 850 91 91 VAL CB C 34.914 0.010 1 851 91 91 VAL CG1 C 22.242 0.054 2 852 91 91 VAL CG2 C 18.887 0.031 2 853 91 91 VAL N N 116.793 0.058 1 854 92 92 PHE H H 6.265 0.006 1 855 92 92 PHE HA H 4.874 0.008 1 856 92 92 PHE HB2 H 3.203 0.001 2 857 92 92 PHE HB3 H 3.301 0.000 2 858 92 92 PHE HD1 H 5.843 0.000 3 859 92 92 PHE HD2 H 5.843 0.000 3 860 92 92 PHE C C 173.607 0.004 1 861 92 92 PHE CA C 55.338 0.019 1 862 92 92 PHE CB C 40.426 0.000 1 863 92 92 PHE N N 116.040 0.090 1 864 93 93 ASP H H 8.991 0.003 1 865 93 93 ASP HA H 4.493 0.000 1 866 93 93 ASP HB2 H 2.644 0.003 1 867 93 93 ASP HB3 H 2.644 0.003 1 868 93 93 ASP C C 175.458 0.018 1 869 93 93 ASP CA C 55.431 0.001 1 870 93 93 ASP CB C 41.420 0.000 1 871 93 93 ASP N N 121.659 0.050 1 872 94 94 SER H H 7.671 0.004 1 873 94 94 SER HA H 5.224 0.006 1 874 94 94 SER HB2 H 3.569 0.006 2 875 94 94 SER HB3 H 3.982 0.004 2 876 94 94 SER CA C 55.190 0.059 1 877 94 94 SER CB C 65.828 0.062 1 878 94 94 SER N N 116.961 0.042 1 879 95 95 PRO HA H 4.473 0.001 1 880 95 95 PRO HB2 H 2.435 0.000 2 881 95 95 PRO HB3 H 2.072 0.001 2 882 95 95 PRO HG2 H 2.089 0.000 1 883 95 95 PRO HG3 H 2.089 0.000 1 884 95 95 PRO HD2 H 3.933 0.001 2 885 95 95 PRO HD3 H 4.054 0.004 2 886 95 95 PRO C C 177.949 0.010 1 887 95 95 PRO CA C 64.814 0.033 1 888 95 95 PRO CB C 32.270 0.026 1 889 95 95 PRO CG C 27.221 0.042 1 890 95 95 PRO CD C 51.886 0.049 1 891 96 96 GLU H H 8.736 0.004 1 892 96 96 GLU HA H 4.268 0.004 1 893 96 96 GLU HB2 H 2.059 0.000 2 894 96 96 GLU HB3 H 1.919 0.000 2 895 96 96 GLU HG2 H 2.208 0.000 1 896 96 96 GLU HG3 H 2.208 0.000 1 897 96 96 GLU C C 178.477 0.018 1 898 96 96 GLU CA C 58.678 0.031 1 899 96 96 GLU CB C 29.939 0.001 1 900 96 96 GLU CG C 36.625 0.011 1 901 96 96 GLU N N 117.165 0.059 1 902 97 97 LEU H H 7.586 0.004 1 903 97 97 LEU HA H 4.015 0.002 1 904 97 97 LEU HB2 H 1.661 0.003 2 905 97 97 LEU HB3 H 1.985 0.002 2 906 97 97 LEU HD1 H 1.225 0.002 2 907 97 97 LEU HD2 H 0.804 0.001 2 908 97 97 LEU C C 179.040 0.003 1 909 97 97 LEU CA C 57.200 0.025 1 910 97 97 LEU CB C 41.731 0.040 1 911 97 97 LEU CD1 C 25.788 0.000 2 912 97 97 LEU CD2 C 22.197 0.000 2 913 97 97 LEU N N 116.838 0.048 1 914 98 98 ALA H H 7.928 0.004 1 915 98 98 ALA HA H 4.100 0.001 1 916 98 98 ALA HB H 1.490 0.003 1 917 98 98 ALA C C 180.192 0.042 1 918 98 98 ALA CA C 55.908 0.001 1 919 98 98 ALA CB C 17.785 0.002 1 920 98 98 ALA N N 123.919 0.039 1 921 99 99 ASP H H 8.091 0.002 1 922 99 99 ASP HA H 4.441 0.003 1 923 99 99 ASP HB2 H 2.654 0.005 1 924 99 99 ASP HB3 H 2.654 0.005 1 925 99 99 ASP C C 179.167 0.018 1 926 99 99 ASP CA C 56.992 0.001 1 927 99 99 ASP CB C 40.312 0.005 1 928 99 99 ASP N N 118.262 0.037 1 929 100 100 LEU H H 7.664 0.005 1 930 100 100 LEU HA H 4.106 0.009 1 931 100 100 LEU HB2 H 1.744 0.014 2 932 100 100 LEU HB3 H 1.915 0.001 2 933 100 100 LEU HD1 H 1.003 0.000 2 934 100 100 LEU HD2 H 0.900 0.008 2 935 100 100 LEU C C 178.036 0.029 1 936 100 100 LEU CA C 57.487 0.048 1 937 100 100 LEU CB C 43.016 0.003 1 938 100 100 LEU CD1 C 24.842 0.000 2 939 100 100 LEU CD2 C 25.949 0.000 2 940 100 100 LEU N N 121.533 0.066 1 941 101 101 THR H H 7.793 0.005 1 942 101 101 THR HA H 3.739 0.007 1 943 101 101 THR HB H 4.262 0.008 1 944 101 101 THR HG2 H 1.300 0.005 1 945 101 101 THR C C 176.265 0.000 1 946 101 101 THR CA C 67.159 0.021 1 947 101 101 THR CB C 67.892 0.020 1 948 101 101 THR CG2 C 22.356 0.000 1 949 101 101 THR N N 112.968 0.045 1 950 102 102 VAL H H 7.602 0.005 1 951 102 102 VAL HA H 3.609 0.002 1 952 102 102 VAL HB H 2.174 0.007 1 953 102 102 VAL HG1 H 0.976 0.002 2 954 102 102 VAL HG2 H 1.083 0.005 2 955 102 102 VAL C C 178.388 0.000 1 956 102 102 VAL CA C 66.987 0.000 1 957 102 102 VAL CB C 31.909 0.007 1 958 102 102 VAL CG1 C 21.027 0.000 2 959 102 102 VAL CG2 C 22.832 0.000 2 960 102 102 VAL N N 121.697 0.062 1 961 103 103 GLY H H 7.955 0.006 1 962 103 103 GLY HA2 H 3.673 0.002 2 963 103 103 GLY HA3 H 4.070 0.003 2 964 103 103 GLY C C 176.679 0.012 1 965 103 103 GLY CA C 46.858 0.013 1 966 103 103 GLY N N 106.319 0.055 1 967 104 104 ALA H H 8.516 0.004 1 968 104 104 ALA HA H 4.372 0.006 1 969 104 104 ALA HB H 1.353 0.004 1 970 104 104 ALA C C 180.549 0.013 1 971 104 104 ALA CA C 54.257 0.008 1 972 104 104 ALA CB C 19.039 0.030 1 973 104 104 ALA N N 124.230 0.049 1 974 105 105 ALA H H 8.282 0.004 1 975 105 105 ALA HA H 3.872 0.006 1 976 105 105 ALA HB H 1.623 0.002 1 977 105 105 ALA C C 179.285 0.022 1 978 105 105 ALA CA C 54.968 0.004 1 979 105 105 ALA CB C 19.104 0.010 1 980 105 105 ALA N N 119.866 0.043 1 981 106 106 THR H H 8.036 0.004 1 982 106 106 THR HA H 4.361 0.003 1 983 106 106 THR HB H 4.514 0.003 1 984 106 106 THR HG2 H 1.372 0.004 1 985 106 106 THR C C 176.399 0.000 1 986 106 106 THR CA C 62.276 0.005 1 987 106 106 THR CB C 70.457 0.052 1 988 106 106 THR CG2 C 21.598 0.025 1 989 106 106 THR N N 105.958 0.053 1 990 107 107 GLY H H 7.531 0.006 1 991 107 107 GLY HA2 H 4.251 0.013 2 992 107 107 GLY HA3 H 3.911 0.008 2 993 107 107 GLY C C 174.169 0.015 1 994 107 107 GLY CA C 45.075 0.002 1 995 107 107 GLY N N 108.284 0.060 1 996 108 108 GLU H H 8.125 0.004 1 997 108 108 GLU HA H 4.076 0.002 1 998 108 108 GLU HB2 H 1.910 0.008 2 999 108 108 GLU HB3 H 2.042 0.004 2 1000 108 108 GLU HG2 H 2.187 0.011 2 1001 108 108 GLU HG3 H 2.289 0.001 2 1002 108 108 GLU C C 175.998 0.010 1 1003 108 108 GLU CA C 58.155 0.002 1 1004 108 108 GLU CB C 30.812 0.007 1 1005 108 108 GLU CG C 36.720 0.003 1 1006 108 108 GLU N N 120.858 0.044 1 1007 109 109 ILE H H 7.054 0.006 1 1008 109 109 ILE HA H 4.347 0.002 1 1009 109 109 ILE HB H 1.333 0.005 1 1010 109 109 ILE HG12 H 0.924 0.000 2 1011 109 109 ILE HG13 H 1.286 0.000 2 1012 109 109 ILE HG2 H 0.923 0.000 1 1013 109 109 ILE HD1 H 0.923 0.001 1 1014 109 109 ILE C C 174.388 0.004 1 1015 109 109 ILE CA C 59.985 0.117 1 1016 109 109 ILE CB C 39.655 0.079 1 1017 109 109 ILE CG1 C 26.793 0.007 1 1018 109 109 ILE CG2 C 18.208 0.054 1 1019 109 109 ILE CD1 C 13.488 0.053 1 1020 109 109 ILE N N 117.205 0.046 1 1021 110 110 SER H H 8.402 0.004 1 1022 110 110 SER HA H 4.478 0.003 1 1023 110 110 SER HB2 H 4.339 0.004 2 1024 110 110 SER HB3 H 4.012 0.004 2 1025 110 110 SER C C 175.012 0.017 1 1026 110 110 SER CA C 57.130 0.003 1 1027 110 110 SER CB C 65.854 0.001 1 1028 110 110 SER N N 121.154 0.063 1 1029 111 111 VAL H H 8.799 0.005 1 1030 111 111 VAL HA H 3.535 0.001 1 1031 111 111 VAL HB H 2.097 0.004 1 1032 111 111 VAL HG1 H 1.075 0.004 2 1033 111 111 VAL HG2 H 0.955 0.006 2 1034 111 111 VAL C C 177.336 0.010 1 1035 111 111 VAL CA C 66.995 0.001 1 1036 111 111 VAL CB C 31.928 0.073 1 1037 111 111 VAL CG1 C 23.130 0.001 2 1038 111 111 VAL CG2 C 20.938 0.011 2 1039 111 111 VAL N N 120.209 0.049 1 1040 112 112 SER H H 8.207 0.004 1 1041 112 112 SER HA H 4.224 0.001 1 1042 112 112 SER HB2 H 3.884 0.003 1 1043 112 112 SER HB3 H 3.884 0.003 1 1044 112 112 SER C C 176.760 0.023 1 1045 112 112 SER CA C 61.595 0.006 1 1046 112 112 SER CB C 62.511 0.001 1 1047 112 112 SER N N 114.056 0.046 1 1048 113 113 SER H H 7.742 0.005 1 1049 113 113 SER HA H 4.354 0.002 1 1050 113 113 SER HB2 H 3.992 0.000 2 1051 113 113 SER HB3 H 3.945 0.006 2 1052 113 113 SER C C 177.615 0.017 1 1053 113 113 SER CA C 61.694 0.005 1 1054 113 113 SER CB C 62.806 0.002 1 1055 113 113 SER N N 118.791 0.047 1 1056 114 114 VAL H H 8.470 0.002 1 1057 114 114 VAL HA H 3.626 0.006 1 1058 114 114 VAL HB H 2.399 0.003 1 1059 114 114 VAL HG1 H 0.934 0.002 2 1060 114 114 VAL HG2 H 1.010 0.000 2 1061 114 114 VAL C C 177.675 0.008 1 1062 114 114 VAL CA C 66.769 0.005 1 1063 114 114 VAL CB C 31.418 0.006 1 1064 114 114 VAL CG1 C 23.029 0.000 2 1065 114 114 VAL CG2 C 23.108 0.000 2 1066 114 114 VAL N N 123.932 0.047 1 1067 115 115 ALA H H 8.691 0.006 1 1068 115 115 ALA HA H 3.865 0.001 1 1069 115 115 ALA HB H 1.408 0.003 1 1070 115 115 ALA C C 178.726 0.010 1 1071 115 115 ALA CA C 55.918 0.019 1 1072 115 115 ALA CB C 18.301 0.001 1 1073 115 115 ALA N N 122.138 0.049 1 1074 116 116 ASP H H 8.068 0.004 1 1075 116 116 ASP HA H 4.319 0.001 1 1076 116 116 ASP HB2 H 2.676 0.003 2 1077 116 116 ASP HB3 H 2.854 0.003 2 1078 116 116 ASP C C 179.085 0.011 1 1079 116 116 ASP CA C 57.255 0.015 1 1080 116 116 ASP CB C 40.892 0.007 1 1081 116 116 ASP N N 116.559 0.056 1 1082 117 117 THR H H 7.904 0.005 1 1083 117 117 THR HA H 4.246 0.002 1 1084 117 117 THR HB H 3.853 0.003 1 1085 117 117 THR HG2 H 1.088 0.004 1 1086 117 117 THR C C 175.526 0.017 1 1087 117 117 THR CA C 67.494 0.056 1 1088 117 117 THR CB C 67.887 0.000 1 1089 117 117 THR CG2 C 21.783 0.000 1 1090 117 117 THR N N 118.526 0.075 1 1091 118 118 LEU H H 8.304 0.006 1 1092 118 118 LEU HA H 3.834 0.000 1 1093 118 118 LEU HB2 H 2.277 0.005 2 1094 118 118 LEU HB3 H 1.594 0.000 2 1095 118 118 LEU HD1 H 1.029 0.000 2 1096 118 118 LEU HD2 H 0.814 0.000 2 1097 118 118 LEU C C 177.440 0.011 1 1098 118 118 LEU CA C 58.210 0.003 1 1099 118 118 LEU CB C 42.860 0.027 1 1100 118 118 LEU CD1 C 26.220 0.000 2 1101 118 118 LEU CD2 C 22.545 0.000 2 1102 118 118 LEU N N 120.091 0.057 1 1103 119 119 ARG H H 8.563 0.006 1 1104 119 119 ARG HA H 2.168 0.001 1 1105 119 119 ARG HB2 H 1.553 0.005 2 1106 119 119 ARG HB3 H 1.419 0.000 2 1107 119 119 ARG C C 179.171 0.006 1 1108 119 119 ARG CA C 58.653 0.016 1 1109 119 119 ARG CB C 30.207 0.003 1 1110 119 119 ARG N N 119.628 0.050 1 1111 120 120 ARG H H 7.793 0.005 1 1112 120 120 ARG HA H 3.864 0.003 1 1113 120 120 ARG HB2 H 1.795 0.003 2 1114 120 120 ARG HB3 H 1.916 0.004 2 1115 120 120 ARG C C 178.491 0.002 1 1116 120 120 ARG CA C 59.011 0.061 1 1117 120 120 ARG CB C 29.847 0.004 1 1118 120 120 ARG N N 120.897 0.036 1 1119 121 121 LEU H H 7.687 0.006 1 1120 121 121 LEU HA H 3.901 0.000 1 1121 121 121 LEU HB2 H 0.824 0.006 2 1122 121 121 LEU HB3 H 0.079 0.003 2 1123 121 121 LEU HG H 1.424 0.001 1 1124 121 121 LEU HD1 H 0.666 0.002 2 1125 121 121 LEU HD2 H 0.507 0.003 2 1126 121 121 LEU C C 179.233 0.000 1 1127 121 121 LEU CA C 57.474 0.001 1 1128 121 121 LEU CB C 41.396 0.071 1 1129 121 121 LEU CG C 26.582 0.071 1 1130 121 121 LEU CD1 C 22.810 0.059 2 1131 121 121 LEU CD2 C 25.445 0.039 2 1132 121 121 LEU N N 118.028 0.050 1 1133 122 122 TYR H H 7.862 0.003 1 1134 122 122 TYR HA H 5.210 0.006 1 1135 122 122 TYR HB2 H 3.525 0.005 2 1136 122 122 TYR HB3 H 2.746 0.001 2 1137 122 122 TYR HD1 H 6.929 0.005 3 1138 122 122 TYR HD2 H 6.929 0.005 3 1139 122 122 TYR HE1 H 5.716 0.005 3 1140 122 122 TYR HE2 H 5.716 0.005 3 1141 122 122 TYR C C 177.149 0.000 1 1142 122 122 TYR CA C 56.469 0.006 1 1143 122 122 TYR CB C 40.158 0.010 1 1144 122 122 TYR CD1 C 133.514 0.000 3 1145 122 122 TYR CD2 C 133.514 0.000 3 1146 122 122 TYR CE1 C 116.947 0.138 3 1147 122 122 TYR CE2 C 116.947 0.138 3 1148 122 122 TYR N N 112.770 0.047 1 1149 123 123 GLY H H 8.139 0.005 1 1150 123 123 GLY HA2 H 4.434 0.005 2 1151 123 123 GLY HA3 H 3.645 0.006 2 1152 123 123 GLY C C 174.144 0.000 1 1153 123 123 GLY CA C 46.016 0.025 1 1154 123 123 GLY N N 109.450 0.051 1 1155 124 124 SER H H 8.309 0.007 1 1156 124 124 SER HA H 4.552 0.004 1 1157 124 124 SER HB2 H 3.926 0.003 1 1158 124 124 SER HB3 H 3.926 0.003 1 1159 124 124 SER C C 174.172 0.004 1 1160 124 124 SER CA C 58.126 0.002 1 1161 124 124 SER CB C 64.145 0.018 1 1162 124 124 SER N N 115.467 0.045 1 1163 125 125 ALA H H 8.379 0.006 1 1164 125 125 ALA HA H 4.384 0.001 1 1165 125 125 ALA HB H 1.413 0.003 1 1166 125 125 ALA C C 177.189 0.011 1 1167 125 125 ALA CA C 52.325 0.021 1 1168 125 125 ALA CB C 19.534 0.048 1 1169 125 125 ALA N N 125.987 0.039 1 1170 126 126 ASP H H 8.376 0.003 1 1171 126 126 ASP HA H 4.866 0.003 1 1172 126 126 ASP HB2 H 2.568 0.002 2 1173 126 126 ASP HB3 H 2.777 0.001 2 1174 126 126 ASP CA C 52.254 0.038 1 1175 126 126 ASP CB C 41.342 0.037 1 1176 126 126 ASP N N 121.433 0.023 1 1177 127 127 PRO HA H 4.409 0.004 1 1178 127 127 PRO HB2 H 1.941 0.001 2 1179 127 127 PRO HB3 H 2.320 0.001 2 1180 127 127 PRO HG2 H 2.033 0.000 1 1181 127 127 PRO HG3 H 2.033 0.000 1 1182 127 127 PRO HD2 H 3.830 0.005 2 1183 127 127 PRO HD3 H 3.899 0.005 2 1184 127 127 PRO C C 177.260 0.015 1 1185 127 127 PRO CA C 63.613 0.019 1 1186 127 127 PRO CB C 32.205 0.064 1 1187 127 127 PRO CG C 27.245 0.061 1 1188 127 127 PRO CD C 50.833 0.017 1 1189 128 128 LEU H H 8.356 0.005 1 1190 128 128 LEU HA H 4.243 0.003 1 1191 128 128 LEU HB2 H 1.664 0.004 2 1192 128 128 LEU HB3 H 1.491 0.002 2 1193 128 128 LEU HG H 1.598 0.000 1 1194 128 128 LEU HD1 H 0.910 0.001 2 1195 128 128 LEU HD2 H 0.825 0.005 2 1196 128 128 LEU C C 177.606 0.013 1 1197 128 128 LEU CA C 55.264 0.057 1 1198 128 128 LEU CB C 41.830 0.043 1 1199 128 128 LEU CG C 27.179 0.031 1 1200 128 128 LEU CD1 C 25.029 0.039 2 1201 128 128 LEU CD2 C 23.153 0.055 2 1202 128 128 LEU N N 120.503 0.052 1 1203 129 129 GLU H H 8.010 0.006 1 1204 129 129 GLU HA H 4.141 0.003 1 1205 129 129 GLU HB2 H 1.915 0.001 1 1206 129 129 GLU HB3 H 1.915 0.001 1 1207 129 129 GLU HG2 H 2.189 0.000 2 1208 129 129 GLU HG3 H 2.113 0.000 2 1209 129 129 GLU CA C 56.748 0.002 1 1210 129 129 GLU CB C 30.259 0.005 1 1211 129 129 GLU CG C 36.078 0.000 1 1212 129 129 GLU N N 120.369 0.062 1 stop_ save_