data_17918 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the TbPIN1 ; _BMRB_accession_number 17918 _BMRB_flat_file_name bmr17918.str _Entry_type original _Submission_date 2011-09-06 _Accession_date 2011-09-06 _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 Sun Lifang F. . 2 Lin Donghai H. . 3 Zhao Yufen F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 671 "13C chemical shifts" 449 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-21 original author . stop_ _Original_release_date 2012-08-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structural Analysis of the Single-Domain Parvulin TbPin1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22900083 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Lifang F. . 2 Wu Xueji H. . 3 Peng Yu F. . 4 Goh Jian-Yuan H. . 5 Liou Yih-Cherng F. . 6 Lin Donghai H. . 7 Zhao Yufen F. . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 7 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e43017 _Page_last e43017 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TbPIN1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TbPIN1 $TbPIN1 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_TbPIN1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Prolyl_Cis/trans_Isomerase_TbPIN1 _Molecular_mass 12515.130 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MSEKLRAAHLLVKFSGSRNP VSRRTGDSTADVTYEDAIKE LQKWSQRIASGEVSFEEAAS QRSDCGSYASGGDLGFFSSG EMMKPFEDAVRALKIGDISP IVQTDSGLHIIKRLA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 MET 2 5 SER 3 6 GLU 4 7 LYS 5 8 LEU 6 9 ARG 7 10 ALA 8 11 ALA 9 12 HIS 10 13 LEU 11 14 LEU 12 15 VAL 13 16 LYS 14 17 PHE 15 18 SER 16 19 GLY 17 20 SER 18 21 ARG 19 22 ASN 20 23 PRO 21 24 VAL 22 25 SER 23 26 ARG 24 27 ARG 25 28 THR 26 29 GLY 27 30 ASP 28 31 SER 29 32 THR 30 33 ALA 31 34 ASP 32 35 VAL 33 36 THR 34 37 TYR 35 38 GLU 36 39 ASP 37 40 ALA 38 41 ILE 39 42 LYS 40 43 GLU 41 44 LEU 42 45 GLN 43 46 LYS 44 47 TRP 45 48 SER 46 49 GLN 47 50 ARG 48 51 ILE 49 52 ALA 50 53 SER 51 54 GLY 52 55 GLU 53 56 VAL 54 57 SER 55 58 PHE 56 59 GLU 57 60 GLU 58 61 ALA 59 62 ALA 60 63 SER 61 64 GLN 62 65 ARG 63 66 SER 64 67 ASP 65 68 CYS 66 69 GLY 67 70 SER 68 71 TYR 69 72 ALA 70 73 SER 71 74 GLY 72 75 GLY 73 76 ASP 74 77 LEU 75 78 GLY 76 79 PHE 77 80 PHE 78 81 SER 79 82 SER 80 83 GLY 81 84 GLU 82 85 MET 83 86 MET 84 87 LYS 85 88 PRO 86 89 PHE 87 90 GLU 88 91 ASP 89 92 ALA 90 93 VAL 91 94 ARG 92 95 ALA 93 96 LEU 94 97 LYS 95 98 ILE 96 99 GLY 97 100 ASP 98 101 ILE 99 102 SER 100 103 PRO 101 104 ILE 102 105 VAL 103 106 GLN 104 107 THR 105 108 ASP 106 109 SER 107 110 GLY 108 111 LEU 109 112 HIS 110 113 ILE 111 114 ILE 112 115 LYS 113 116 ARG 114 117 LEU 115 118 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-24 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 2LJ4 "Solution Structure Of The Tbpin1" 100.00 115 100.00 100.00 6.13e-77 EMBL CBH13077 "PPIase, putative [Trypanosoma brucei gambiense DAL972]" 100.00 115 99.13 100.00 2.56e-76 GB AAX69357 "peptidyl-prolyl cis-trans isomerase/rotamase, putative [Trypanosoma brucei]" 100.00 115 100.00 100.00 6.13e-77 GB AAZ12840 "peptidyl-prolyl cis-trans isomerase/rotamase, putative [Trypanosoma brucei brucei TREU927]" 100.00 115 100.00 100.00 6.13e-77 REF XP_011775354 "PPIase, putative [Trypanosoma brucei gambiense DAL972]" 100.00 115 99.13 100.00 2.56e-76 REF XP_846906 "peptidyl-prolyl cis-trans isomerase/rotamase [Trypanosoma brucei brucei TREU927]" 100.00 115 100.00 100.00 6.13e-77 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 $TbPIN1 'Trypanosoma brucei' 5691 Eukaryota . Trypanosoma brucei TbPIN1 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 $TbPIN1 'recombinant technology' . Escherichia coli BL21(DE3) pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TbPIN1 . mM 0.8 1.0 '[U-99% 13C; U-99% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 20 . mM pH 7.0 . pH pressure 101325 . Pa 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TbPIN1 _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 4 1 MET HA H 4.44 0.019 1 2 4 1 MET HB2 H 2.037 0.009 2 3 4 1 MET HB3 H 1.943 0.012 2 4 4 1 MET HG2 H 2.473 0.003 2 5 4 1 MET HG3 H 2.432 0.001 2 6 4 1 MET C C 177.248 0.001 1 7 4 1 MET CA C 56.719 0.060 1 8 4 1 MET CB C 33.656 0.098 1 9 4 1 MET CG C 33.009 0.108 1 10 5 2 SER H H 8.317 0.006 1 11 5 2 SER HA H 4.393 0.011 1 12 5 2 SER HB2 H 3.847 0.001 2 13 5 2 SER HB3 H 3.852 0.001 2 14 5 2 SER HG H 4.757 0.007 1 15 5 2 SER C C 175.466 0.001 1 16 5 2 SER CA C 59.622 0.086 1 17 5 2 SER CB C 64.896 0.058 1 18 5 2 SER N N 117.478 0.049 1 19 6 3 GLU H H 8.359 0.005 1 20 6 3 GLU HA H 4.278 0.014 1 21 6 3 GLU HB2 H 2.053 0.022 2 22 6 3 GLU HB3 H 1.961 0.019 2 23 6 3 GLU HG2 H 2.202 0.015 2 24 6 3 GLU HG3 H 2.276 0.007 2 25 6 3 GLU C C 177.189 0.001 1 26 6 3 GLU CA C 57.791 0.073 1 27 6 3 GLU CB C 31.568 0.092 1 28 6 3 GLU CG C 37.559 0.109 1 29 6 3 GLU N N 123.783 0.024 1 30 7 4 LYS H H 8.193 0.005 1 31 7 4 LYS HA H 4.514 0.026 1 32 7 4 LYS HB2 H 1.669 0.007 2 33 7 4 LYS HB3 H 1.602 0.018 2 34 7 4 LYS HG2 H 1.225 0.014 2 35 7 4 LYS HG3 H 1.328 0.016 2 36 7 4 LYS HD3 H 1.363 0.010 2 37 7 4 LYS HE3 H 2.692 0.015 2 38 7 4 LYS HZ H 8.626 0.001 1 39 7 4 LYS C C 176.557 0.001 1 40 7 4 LYS CA C 56.826 0.110 1 41 7 4 LYS CB C 35.393 0.066 1 42 7 4 LYS CG C 26.197 0.092 1 43 7 4 LYS CD C 30.268 0.047 1 44 7 4 LYS CE C 43.149 0.001 1 45 7 4 LYS N N 122.875 0.082 1 46 8 5 LEU H H 8.265 0.007 1 47 8 5 LEU HA H 4.394 0.015 1 48 8 5 LEU HB2 H 0.872 0.015 2 49 8 5 LEU HB3 H 0.642 0.014 2 50 8 5 LEU HG H 1.476 0.019 1 51 8 5 LEU HD1 H 0.733 0.011 2 52 8 5 LEU HD2 H 0.827 0.017 2 53 8 5 LEU C C 175.699 0.001 1 54 8 5 LEU CA C 54.542 0.057 1 55 8 5 LEU CB C 46.512 0.043 1 56 8 5 LEU CG C 28.463 0.090 1 57 8 5 LEU CD1 C 26.792 0.054 2 58 8 5 LEU CD2 C 24.95 0.078 2 59 8 5 LEU N N 123.258 0.035 1 60 9 6 ARG H H 7.759 0.006 1 61 9 6 ARG HA H 4.604 0.017 1 62 9 6 ARG HB2 H 0.801 0.015 2 63 9 6 ARG HB3 H 1.172 0.017 2 64 9 6 ARG HG2 H 1.103 0.020 2 65 9 6 ARG HG3 H 1.8 0.008 2 66 9 6 ARG HD2 H 2.335 0.007 2 67 9 6 ARG HD3 H 1.716 0.019 2 68 9 6 ARG HE H 7.719 0.014 1 69 9 6 ARG C C 175.633 0.001 1 70 9 6 ARG CA C 57.175 0.086 1 71 9 6 ARG CB C 35.42 0.066 1 72 9 6 ARG CG C 27.41 0.013 1 73 9 6 ARG CD C 44.258 0.086 1 74 9 6 ARG N N 117.197 0.051 1 75 9 6 ARG NE N 84.153 0.010 1 76 10 7 ALA H H 7.637 0.005 1 77 10 7 ALA HA H 5.14 0.012 1 78 10 7 ALA HB H 1.501 0.013 1 79 10 7 ALA C C 174.004 0.001 1 80 10 7 ALA CA C 51.867 0.073 1 81 10 7 ALA CB C 25.007 0.049 1 82 10 7 ALA N N 126.954 0.038 1 83 11 8 ALA H H 8.991 0.003 1 84 11 8 ALA HA H 5.79 0.014 1 85 11 8 ALA HB H 1.369 0.018 1 86 11 8 ALA C C 177.446 0.018 1 87 11 8 ALA CA C 50.276 0.018 1 88 11 8 ALA CB C 23.621 0.018 1 89 11 8 ALA N N 122.081 0.047 1 90 12 9 HIS H H 9.489 0.003 1 91 12 9 HIS HA H 6.129 0.014 1 92 12 9 HIS HB2 H 3.328 0.012 2 93 12 9 HIS HB3 H 3.547 0.014 2 94 12 9 HIS HD1 H 7.27 0.015 1 95 12 9 HIS HD2 H 7.74 0.001 1 96 12 9 HIS HE1 H 7.29 0.001 1 97 12 9 HIS HE2 H 7.638 0.001 1 98 12 9 HIS C C 172.689 0.001 1 99 12 9 HIS CA C 55.096 0.063 1 100 12 9 HIS CB C 38.732 0.044 1 101 12 9 HIS N N 118.002 0.032 1 102 13 10 LEU H H 8.866 0.005 1 103 13 10 LEU HA H 3.906 0.018 1 104 13 10 LEU HB2 H 0.837 0.014 2 105 13 10 LEU HB3 H 1.55 0.017 2 106 13 10 LEU HG H 1.073 0.014 1 107 13 10 LEU HD1 H 0.097 0.022 2 108 13 10 LEU HD2 H 0.245 0.010 2 109 13 10 LEU C C 174.163 0.001 1 110 13 10 LEU CA C 56.703 0.065 1 111 13 10 LEU CB C 45.567 0.056 1 112 13 10 LEU CG C 30.614 0.049 1 113 13 10 LEU CD1 C 26.802 0.030 2 114 13 10 LEU CD2 C 24.487 0.025 2 115 13 10 LEU N N 126.276 0.038 1 116 14 11 LEU H H 7.762 0.005 1 117 14 11 LEU HA H 4.738 0.020 1 118 14 11 LEU HB2 H 0.764 0.017 2 119 14 11 LEU HB3 H 1.489 0.018 2 120 14 11 LEU HG H 1.029 0.019 1 121 14 11 LEU HD1 H -0.108 0.016 2 122 14 11 LEU HD2 H 0.748 0.014 2 123 14 11 LEU C C 175.626 0.001 1 124 14 11 LEU CA C 53.603 0.062 1 125 14 11 LEU CB C 45.695 0.068 1 126 14 11 LEU CG C 28.446 0.065 1 127 14 11 LEU CD1 C 21.691 0.036 2 128 14 11 LEU CD2 C 28.35 0.008 2 129 14 11 LEU N N 127.134 0.038 1 130 15 12 VAL H H 9.667 0.005 1 131 15 12 VAL HA H 4.41 0.013 1 132 15 12 VAL HB H 1.766 0.018 1 133 15 12 VAL HG1 H 0.626 0.015 2 134 15 12 VAL HG2 H 0.977 0.021 2 135 15 12 VAL C C 177.055 0.001 1 136 15 12 VAL CA C 62.841 0.076 1 137 15 12 VAL CB C 34.389 0.047 1 138 15 12 VAL N N 129.45 0.054 1 139 16 13 LYS H H 9.138 0.004 1 140 16 13 LYS HA H 4.482 0.022 1 141 16 13 LYS HB2 H 1.89 0.009 2 142 16 13 LYS HB3 H 1.625 0.004 2 143 16 13 LYS HG2 H 1.5 0.025 2 144 16 13 LYS HG3 H 1.365 0.001 2 145 16 13 LYS HD2 H 1.969 0.001 2 146 16 13 LYS HD3 H 1.563 0.019 2 147 16 13 LYS HE2 H 3.061 0.010 2 148 16 13 LYS HE3 H 3.231 0.001 2 149 16 13 LYS HZ H 7.324 0.001 1 150 16 13 LYS C C 176.034 0.001 1 151 16 13 LYS CA C 58.166 0.093 1 152 16 13 LYS CB C 37.794 0.084 1 153 16 13 LYS CG C 25.836 0.073 1 154 16 13 LYS CD C 29.146 0.001 1 155 16 13 LYS CE C 44.035 0.001 1 156 16 13 LYS N N 127.188 0.019 1 157 17 14 PHE H H 8.617 0.005 1 158 17 14 PHE HA H 5.254 0.014 1 159 17 14 PHE HB2 H 3.233 0.013 2 160 17 14 PHE HB3 H 3.012 0.012 2 161 17 14 PHE HD1 H 7.44 0.014 3 162 17 14 PHE HD2 H 7.44 0.014 3 163 17 14 PHE HE1 H 6.631 0.014 3 164 17 14 PHE HE2 H 6.631 0.014 3 165 17 14 PHE HZ H 7.523 0.006 1 166 17 14 PHE C C 176.588 0.001 1 167 17 14 PHE CA C 57.588 0.092 1 168 17 14 PHE CB C 40.359 0.056 1 169 17 14 PHE N N 117.138 0.019 1 170 18 15 SER H H 9.437 0.005 1 171 18 15 SER HA H 4.019 0.001 1 172 18 15 SER HB2 H 3.97 0.013 2 173 18 15 SER HB3 H 3.908 0.001 2 174 18 15 SER HG H 4.756 0.001 1 175 18 15 SER C C 180.099 0.001 1 176 18 15 SER CA C 62.865 0.001 1 177 18 15 SER CB C 64.3 0.008 1 178 18 15 SER N N 120.047 0.053 1 179 19 16 GLY HA2 H 4.02 0.029 2 180 19 16 GLY HA3 H 2.926 0.011 2 181 19 16 GLY C C 175.458 0.033 1 182 19 16 GLY CA C 45.782 0.077 1 183 20 17 SER H H 7.236 0.004 1 184 20 17 SER HA H 3.839 0.012 1 185 20 17 SER HB3 H 3.57 0.010 2 186 20 17 SER HG H 5.403 0.001 1 187 20 17 SER C C 174.702 0.018 1 188 20 17 SER CA C 62.099 0.092 1 189 20 17 SER CB C 65.081 0.098 1 190 20 17 SER N N 120.55 0.036 1 191 21 18 ARG H H 8.544 0.003 1 192 21 18 ARG HA H 4.063 0.017 1 193 21 18 ARG HB2 H 1.766 0.016 2 194 21 18 ARG HB3 H 1.641 0.009 2 195 21 18 ARG HG2 H 1.699 0.001 2 196 21 18 ARG HG3 H 1.89 0.018 2 197 21 18 ARG HD2 H 2.996 0.018 2 198 21 18 ARG HD3 H 3.137 0.012 2 199 21 18 ARG C C 177.005 0.001 1 200 21 18 ARG CA C 59.595 0.061 1 201 21 18 ARG CB C 30.106 0.029 1 202 21 18 ARG CG C 27.539 0.001 1 203 21 18 ARG CD C 44.798 0.060 1 204 21 18 ARG N N 123.998 0.036 1 205 22 19 ASN H H 8.412 0.010 1 206 22 19 ASN HA H 5.264 0.015 1 207 22 19 ASN HB2 H 2.073 0.002 2 208 22 19 ASN HB3 H 2.812 0.015 2 209 22 19 ASN HD21 H 6.794 0.002 2 210 22 19 ASN HD22 H 8.331 0.003 2 211 22 19 ASN CA C 50.82 0.081 1 212 22 19 ASN CB C 40.496 0.105 1 213 22 19 ASN N N 116.403 0.036 1 214 22 19 ASN ND2 N 114.381 0.041 1 215 23 20 PRO HA H 4.338 0.019 1 216 23 20 PRO HB2 H 1.793 0.021 2 217 23 20 PRO HB3 H 1.998 0.012 2 218 23 20 PRO HG2 H 2.068 0.015 2 219 23 20 PRO HG3 H 1.866 0.010 2 220 23 20 PRO HD2 H 3.706 0.022 2 221 23 20 PRO HD3 H 3.458 0.004 2 222 23 20 PRO C C 176.381 0.001 1 223 23 20 PRO CA C 64.564 0.109 1 224 23 20 PRO CB C 29.31 0.091 1 225 23 20 PRO CG C 27.672 0.017 1 226 23 20 PRO CD C 51.557 0.082 1 227 24 21 VAL H H 8.81 0.006 1 228 24 21 VAL HA H 4.348 0.019 1 229 24 21 VAL HB H 1.746 0.014 1 230 24 21 VAL HG1 H 0.611 0.017 2 231 24 21 VAL HG2 H 0.743 0.017 2 232 24 21 VAL C C 176.393 0.001 1 233 24 21 VAL CA C 62.839 0.089 1 234 24 21 VAL CB C 35.986 0.036 1 235 24 21 VAL CG1 C 21.287 0.052 2 236 24 21 VAL CG2 C 22.568 0.059 2 237 24 21 VAL N N 126.905 0.064 1 238 25 22 SER H H 8.657 0.006 1 239 25 22 SER HA H 4.296 0.020 1 240 25 22 SER HB3 H 3.657 0.016 2 241 25 22 SER C C 178.264 0.001 1 242 25 22 SER CA C 59.682 0.097 1 243 25 22 SER CB C 64.553 0.085 1 244 25 22 SER N N 121.164 0.049 1 245 26 23 ARG H H 8.837 0.004 1 246 26 23 ARG HA H 4.344 0.011 1 247 26 23 ARG HB2 H 2.036 0.014 2 248 26 23 ARG HB3 H 1.802 0.023 2 249 26 23 ARG HG2 H 1.842 0.016 2 250 26 23 ARG HG3 H 2.008 0.014 2 251 26 23 ARG HD2 H 3.28 0.011 2 252 26 23 ARG HD3 H 3.331 0.001 2 253 26 23 ARG HE H 8.308 0.010 1 254 26 23 ARG C C 176.541 0.001 1 255 26 23 ARG CA C 57.26 0.071 1 256 26 23 ARG CB C 29.882 0.044 1 257 26 23 ARG CG C 28.586 0.073 1 258 26 23 ARG CD C 43.573 0.073 1 259 26 23 ARG N N 129.578 0.045 1 260 26 23 ARG NE N 85.335 0.057 1 261 27 24 ARG H H 7.439 0.009 1 262 27 24 ARG HA H 3.79 0.015 1 263 27 24 ARG HB2 H 1.263 0.014 2 264 27 24 ARG HB3 H 1.422 0.001 2 265 27 24 ARG HG2 H 1.487 0.002 2 266 27 24 ARG HG3 H 1.697 0.001 2 267 27 24 ARG HD2 H 3.013 0.029 2 268 27 24 ARG HD3 H 2.565 0.008 2 269 27 24 ARG C C 177.905 0.001 1 270 27 24 ARG CA C 58.816 0.071 1 271 27 24 ARG CB C 33.064 0.044 1 272 27 24 ARG CG C 26.517 0.001 1 273 27 24 ARG CD C 43.035 0.155 1 274 27 24 ARG N N 119.514 0.045 1 275 28 25 THR H H 7.088 0.005 1 276 28 25 THR HA H 4.258 0.013 1 277 28 25 THR HB H 4.3 0.016 1 278 28 25 THR HG1 H 4.791 0.001 1 279 28 25 THR HG2 H 1.097 0.011 1 280 28 25 THR C C 177.078 0.001 1 281 28 25 THR CA C 62.291 0.114 1 282 28 25 THR CB C 71.224 0.065 1 283 28 25 THR CG2 C 22.714 0.093 1 284 28 25 THR N N 104.184 0.043 1 285 29 26 GLY H H 7.678 0.009 1 286 29 26 GLY HA2 H 4.173 0.018 2 287 29 26 GLY HA3 H 3.662 0.018 2 288 29 26 GLY C C 174.471 0.001 1 289 29 26 GLY CA C 46.469 0.068 1 290 29 26 GLY N N 110.483 0.069 1 291 30 27 ASP H H 8.128 0.007 1 292 30 27 ASP HA H 4.763 0.020 1 293 30 27 ASP HB2 H 2.659 0.017 2 294 30 27 ASP HB3 H 2.476 0.014 2 295 30 27 ASP C C 177.147 0.001 1 296 30 27 ASP CA C 54.763 0.090 1 297 30 27 ASP CB C 42.95 0.053 1 298 30 27 ASP N N 120.302 0.065 1 299 31 28 SER H H 8.633 0.006 1 300 31 28 SER HA H 4.629 0.016 1 301 31 28 SER HB2 H 4.077 0.012 2 302 31 28 SER HB3 H 3.789 0.008 2 303 31 28 SER HG H 6.077 0.001 1 304 31 28 SER C C 178.127 0.001 1 305 31 28 SER CA C 58.869 0.116 1 306 31 28 SER CB C 64.796 0.129 1 307 31 28 SER N N 113.726 0.040 1 308 32 29 THR H H 8.397 0.006 1 309 32 29 THR HA H 4.589 0.016 1 310 32 29 THR HB H 4.296 0.020 1 311 32 29 THR HG2 H 0.923 0.020 1 312 32 29 THR C C 176.368 0.001 1 313 32 29 THR CA C 62.892 0.074 1 314 32 29 THR CB C 69.624 0.100 1 315 32 29 THR CG2 C 21.48 0.128 1 316 32 29 THR N N 120.655 0.052 1 317 33 30 ALA H H 8.251 0.005 1 318 33 30 ALA HA H 3.795 0.018 1 319 33 30 ALA HB H 1.381 0.010 1 320 33 30 ALA C C 177.708 0.001 1 321 33 30 ALA CA C 55.828 0.072 1 322 33 30 ALA CB C 19.849 0.099 1 323 33 30 ALA N N 124.923 0.051 1 324 34 31 ASP H H 8.398 0.003 1 325 34 31 ASP HA H 4.731 0.020 1 326 34 31 ASP HB2 H 2.743 0.015 2 327 34 31 ASP HB3 H 2.583 0.016 2 328 34 31 ASP C C 176.973 0.001 1 329 34 31 ASP CA C 54.581 0.087 1 330 34 31 ASP CB C 41.9 0.037 1 331 34 31 ASP N N 114.016 0.109 1 332 35 32 VAL H H 7.323 0.006 1 333 35 32 VAL HA H 4.26 0.015 1 334 35 32 VAL HB H 2.298 0.015 1 335 35 32 VAL HG1 H 1.014 0.014 2 336 35 32 VAL HG2 H 1.181 0.013 2 337 35 32 VAL C C 177.725 0.001 1 338 35 32 VAL CA C 63.492 0.124 1 339 35 32 VAL CB C 33.757 0.075 1 340 35 32 VAL CG1 C 22.326 0.069 2 341 35 32 VAL CG2 C 21.94 0.039 2 342 35 32 VAL N N 123.637 0.045 1 343 36 33 THR H H 9.078 0.008 1 344 36 33 THR HA H 4.642 0.016 1 345 36 33 THR HB H 4.83 0.016 1 346 36 33 THR HG1 H 5.101 0.012 1 347 36 33 THR HG2 H 1.486 0.010 1 348 36 33 THR C C 176.268 0.001 1 349 36 33 THR CA C 62.597 0.077 1 350 36 33 THR CB C 72.388 0.041 1 351 36 33 THR CG2 C 23.164 0.116 1 352 36 33 THR N N 121.552 0.051 1 353 37 34 TYR H H 9.247 0.002 1 354 37 34 TYR HA H 3.434 0.012 1 355 37 34 TYR HB2 H 2.878 0.015 2 356 37 34 TYR HB3 H 3.244 0.016 2 357 37 34 TYR HD1 H 6.744 0.010 3 358 37 34 TYR HD2 H 6.744 0.010 3 359 37 34 TYR HE1 H 6.644 0.003 3 360 37 34 TYR HE2 H 6.644 0.003 3 361 37 34 TYR HH H 8.474 0.001 1 362 37 34 TYR C C 177.216 0.001 1 363 37 34 TYR CA C 63.041 0.068 1 364 37 34 TYR CB C 39.494 0.072 1 365 37 34 TYR N N 122.486 0.031 1 366 38 35 GLU H H 8.782 0.003 1 367 38 35 GLU HA H 3.679 0.016 1 368 38 35 GLU HB2 H 2.079 0.013 2 369 38 35 GLU HB3 H 1.913 0.012 2 370 38 35 GLU HG2 H 2.497 0.018 2 371 38 35 GLU HG3 H 2.35 0.012 2 372 38 35 GLU C C 180.453 0.001 1 373 38 35 GLU CA C 61.445 0.057 1 374 38 35 GLU CB C 30.159 0.062 1 375 38 35 GLU CG C 38.564 0.084 1 376 38 35 GLU N N 116.626 0.073 1 377 39 36 ASP H H 7.916 0.003 1 378 39 36 ASP HA H 4.372 0.018 1 379 39 36 ASP HB2 H 2.59 0.010 2 380 39 36 ASP HB3 H 2.927 0.012 2 381 39 36 ASP C C 180.015 0.001 1 382 39 36 ASP CA C 58.219 0.062 1 383 39 36 ASP CB C 41.234 0.057 1 384 39 36 ASP N N 120.67 0.047 1 385 40 37 ALA H H 8.318 0.008 1 386 40 37 ALA HA H 3.84 0.014 1 387 40 37 ALA HB H 1.035 0.009 1 388 40 37 ALA C C 179.923 0.001 1 389 40 37 ALA CA C 56.345 0.072 1 390 40 37 ALA CB C 19.853 0.055 1 391 40 37 ALA N N 126.126 0.031 1 392 41 38 ILE H H 8.151 0.005 1 393 41 38 ILE HA H 3.468 0.015 1 394 41 38 ILE HB H 1.573 0.014 1 395 41 38 ILE HG12 H 0.913 0.016 2 396 41 38 ILE HG13 H 0.812 0.015 2 397 41 38 ILE HG2 H 0.661 0.012 1 398 41 38 ILE HD1 H 0.525 0.013 1 399 41 38 ILE C C 179.106 0.001 1 400 41 38 ILE CA C 64.379 0.063 1 401 41 38 ILE CB C 37.291 0.075 1 402 41 38 ILE CG1 C 28.716 0.055 1 403 41 38 ILE CG2 C 17.869 0.064 1 404 41 38 ILE CD1 C 12.822 0.025 1 405 41 38 ILE N N 118.85 0.042 1 406 42 39 LYS H H 7.519 0.008 1 407 42 39 LYS HA H 3.984 0.013 1 408 42 39 LYS HB2 H 1.884 0.023 2 409 42 39 LYS HB3 H 1.921 0.012 2 410 42 39 LYS HG2 H 1.441 0.016 2 411 42 39 LYS HG3 H 1.63 0.017 2 412 42 39 LYS HD2 H 1.692 0.020 2 413 42 39 LYS HD3 H 1.717 0.014 2 414 42 39 LYS HE2 H 2.638 0.001 2 415 42 39 LYS HE3 H 2.972 0.022 2 416 42 39 LYS HZ H 6 0.004 1 417 42 39 LYS C C 180.883 0.001 1 418 42 39 LYS CA C 60.885 0.069 1 419 42 39 LYS CB C 33.541 0.087 1 420 42 39 LYS CG C 26.626 0.048 1 421 42 39 LYS CD C 30.21 0.177 1 422 42 39 LYS CE C 42.959 0.106 1 423 42 39 LYS N N 120.585 0.036 1 424 42 39 LYS NZ N 105.259 0.031 1 425 43 40 GLU H H 7.911 0.007 1 426 43 40 GLU HA H 4.316 0.012 1 427 43 40 GLU HB2 H 2.261 0.014 2 428 43 40 GLU HB3 H 2.113 0.019 2 429 43 40 GLU HG2 H 2.502 0.015 2 430 43 40 GLU HG3 H 2.34 0.016 2 431 43 40 GLU C C 179.969 0.001 1 432 43 40 GLU CA C 60.006 0.073 1 433 43 40 GLU CB C 30.741 0.066 1 434 43 40 GLU CG C 36.588 0.089 1 435 43 40 GLU N N 121.167 0.055 1 436 44 41 LEU H H 8.424 0.010 1 437 44 41 LEU HA H 4.191 0.016 1 438 44 41 LEU HB2 H 1.613 0.021 2 439 44 41 LEU HB3 H 1.279 0.001 2 440 44 41 LEU HG H 0.96 0.011 1 441 44 41 LEU HD1 H 0.872 0.023 2 442 44 41 LEU HD2 H 0.805 0.027 2 443 44 41 LEU C C 180.778 0.001 1 444 44 41 LEU CA C 58.933 0.122 1 445 44 41 LEU CB C 42.885 0.048 1 446 44 41 LEU CG C 31.166 0.057 1 447 44 41 LEU CD1 C 26.027 0.131 2 448 44 41 LEU CD2 C 27.966 0.048 2 449 44 41 LEU N N 121.081 0.028 1 450 45 42 GLN H H 8.971 0.004 1 451 45 42 GLN HA H 4.029 0.017 1 452 45 42 GLN HB2 H 2.274 0.021 2 453 45 42 GLN HB3 H 1.973 0.014 2 454 45 42 GLN HG2 H 2.595 0.011 2 455 45 42 GLN HG3 H 2.359 0.017 2 456 45 42 GLN HE21 H 6.692 0.002 2 457 45 42 GLN HE22 H 7.171 0.002 2 458 45 42 GLN C C 179.911 0.001 1 459 45 42 GLN CA C 60.359 0.132 1 460 45 42 GLN CB C 29.022 0.043 1 461 45 42 GLN CG C 35.452 0.048 1 462 45 42 GLN N N 121.129 0.045 1 463 45 42 GLN NE2 N 110.923 0.035 1 464 46 43 LYS H H 7.769 0.005 1 465 46 43 LYS HA H 4.007 0.014 1 466 46 43 LYS HB2 H 1.942 0.017 2 467 46 43 LYS HB3 H 1.886 0.016 2 468 46 43 LYS HG2 H 0.819 0.017 2 469 46 43 LYS HG3 H 1.359 0.019 2 470 46 43 LYS HD2 H 1.37 0.007 2 471 46 43 LYS HD3 H 1.502 0.010 2 472 46 43 LYS HE2 H 2.73 0.006 2 473 46 43 LYS HE3 H 2.551 0.011 2 474 46 43 LYS C C 180.898 0.001 1 475 46 43 LYS CA C 60.644 0.081 1 476 46 43 LYS CB C 32.464 0.052 1 477 46 43 LYS CG C 25.333 0.034 1 478 46 43 LYS CD C 30.162 0.094 1 479 46 43 LYS CE C 42.548 0.081 1 480 46 43 LYS N N 121.83 0.050 1 481 47 44 TRP H H 8.002 0.006 1 482 47 44 TRP HA H 3.956 0.017 1 483 47 44 TRP HB2 H 2.955 0.021 2 484 47 44 TRP HB3 H 3.036 0.009 2 485 47 44 TRP HD1 H 7.438 0.006 1 486 47 44 TRP HE1 H 10.388 0.003 1 487 47 44 TRP HE3 H 7.452 0.001 1 488 47 44 TRP HZ2 H 7.584 0.001 1 489 47 44 TRP C C 179.173 0.001 1 490 47 44 TRP CA C 63.046 0.051 1 491 47 44 TRP CB C 29.615 0.062 1 492 47 44 TRP N N 119.737 0.050 1 493 47 44 TRP NE1 N 130.015 0.049 1 494 48 45 SER H H 8.901 0.004 1 495 48 45 SER HA H 4.072 0.015 1 496 48 45 SER HB2 H 2.119 0.022 2 497 48 45 SER HB3 H 0.968 0.004 2 498 48 45 SER HG H 4.763 0.001 1 499 48 45 SER C C 178.249 0.001 1 500 48 45 SER CA C 63.707 0.078 1 501 48 45 SER N N 114.94 0.062 1 502 49 46 GLN H H 7.95 0.003 1 503 49 46 GLN HA H 4.197 0.019 1 504 49 46 GLN HB2 H 1.422 0.018 2 505 49 46 GLN HB3 H 2.206 0.015 2 506 49 46 GLN HG2 H 2.447 0.022 2 507 49 46 GLN HG3 H 2.532 0.012 2 508 49 46 GLN HE21 H 6.812 0.006 2 509 49 46 GLN HE22 H 7.389 0.001 2 510 49 46 GLN C C 179.809 0.001 1 511 49 46 GLN CA C 59.859 0.075 1 512 49 46 GLN CB C 29.193 0.066 1 513 49 46 GLN CG C 34.922 0.126 1 514 49 46 GLN N N 121.411 0.029 1 515 49 46 GLN NE2 N 112.127 0.051 1 516 50 47 ARG H H 7.834 0.005 1 517 50 47 ARG HA H 4.051 0.015 1 518 50 47 ARG HB2 H 1.779 0.018 2 519 50 47 ARG HB3 H 2.398 0.025 2 520 50 47 ARG HG2 H 1.815 0.018 2 521 50 47 ARG HG3 H 1.437 0.014 2 522 50 47 ARG HD2 H 2.444 0.013 2 523 50 47 ARG HD3 H 2.269 0.018 2 524 50 47 ARG HE H 7.235 0.001 1 525 50 47 ARG HH12 H 6.88 0.001 2 526 50 47 ARG C C 179.464 0.001 1 527 50 47 ARG CA C 61.047 0.174 1 528 50 47 ARG CB C 31.993 0.088 1 529 50 47 ARG CG C 28.543 0.125 1 530 50 47 ARG CD C 44.458 0.081 1 531 50 47 ARG N N 121.809 0.033 1 532 51 48 ILE H H 8.127 0.006 1 533 51 48 ILE HA H 4.488 0.015 1 534 51 48 ILE HB H 1.861 0.026 1 535 51 48 ILE HG12 H 0.177 0.001 2 536 51 48 ILE HG13 H 0.671 0.015 2 537 51 48 ILE HG2 H 1.11 0.014 1 538 51 48 ILE HD1 H 0.668 0.015 1 539 51 48 ILE C C 181.848 0.005 1 540 51 48 ILE CA C 64.563 0.082 1 541 51 48 ILE CB C 40.693 0.062 1 542 51 48 ILE CG1 C 30.073 0.045 1 543 51 48 ILE CG2 C 19.126 0.059 1 544 51 48 ILE CD1 C 16.236 0.052 1 545 51 48 ILE N N 120.569 0.075 1 546 52 49 ALA H H 8.526 0.008 1 547 52 49 ALA HA H 4.209 0.010 1 548 52 49 ALA HB H 1.571 0.011 1 549 52 49 ALA C C 181.12 0.001 1 550 52 49 ALA CA C 56.419 0.130 1 551 52 49 ALA CB C 19.416 0.068 1 552 52 49 ALA N N 124.538 0.042 1 553 53 50 SER H H 8.124 0.005 1 554 53 50 SER HA H 4.428 0.014 1 555 53 50 SER HB2 H 4.095 0.013 2 556 53 50 SER HB3 H 4.19 0.020 2 557 53 50 SER HG H 4.767 0.002 1 558 53 50 SER C C 176.608 0.001 1 559 53 50 SER CA C 60.248 0.135 1 560 53 50 SER CB C 65.098 0.085 1 561 53 50 SER N N 111.097 0.047 1 562 54 51 GLY H H 7.904 0.006 1 563 54 51 GLY HA2 H 4.244 0.014 2 564 54 51 GLY HA3 H 3.876 0.014 2 565 54 51 GLY C C 175.699 0.001 1 566 54 51 GLY CA C 46.431 0.070 1 567 54 51 GLY N N 110.581 0.050 1 568 55 52 GLU H H 8.204 0.008 1 569 55 52 GLU HA H 4.003 0.018 1 570 55 52 GLU HB2 H 2.062 0.022 2 571 55 52 GLU HB3 H 2.018 0.012 2 572 55 52 GLU HG2 H 2.232 0.020 2 573 55 52 GLU HG3 H 2.319 0.025 2 574 55 52 GLU C C 177.647 0.001 1 575 55 52 GLU CA C 60.088 0.069 1 576 55 52 GLU CB C 31.623 0.071 1 577 55 52 GLU CG C 37.482 0.144 1 578 55 52 GLU N N 122.231 0.085 1 579 56 53 VAL H H 7.274 0.005 1 580 56 53 VAL HA H 4.579 0.019 1 581 56 53 VAL HB H 2.13 0.013 1 582 56 53 VAL HG1 H 0.921 0.010 2 583 56 53 VAL HG2 H 0.907 0.013 2 584 56 53 VAL C C 175.225 0.001 1 585 56 53 VAL CA C 59.684 0.101 1 586 56 53 VAL CB C 36.533 0.039 1 587 56 53 VAL CG1 C 22.817 0.070 2 588 56 53 VAL CG2 C 21.71 0.026 2 589 56 53 VAL N N 111.615 0.041 1 590 57 54 SER H H 8.637 0.007 1 591 57 54 SER HA H 4.692 0.013 1 592 57 54 SER HB2 H 4.466 0.011 2 593 57 54 SER HB3 H 4.095 0.009 2 594 57 54 SER C C 176.092 0.001 1 595 57 54 SER CA C 58.189 0.090 1 596 57 54 SER CB C 66.447 0.055 1 597 57 54 SER N N 119.532 0.047 1 598 58 55 PHE H H 9.326 0.004 1 599 58 55 PHE HA H 3.654 0.011 1 600 58 55 PHE HB2 H 3.076 0.018 2 601 58 55 PHE HB3 H 3.03 0.008 2 602 58 55 PHE HD1 H 7.03 0.005 3 603 58 55 PHE HD2 H 7.03 0.005 3 604 58 55 PHE HE1 H 7.222 0.001 3 605 58 55 PHE HE2 H 7.222 0.001 3 606 58 55 PHE HZ H 6.9 0.001 1 607 58 55 PHE C C 177.469 0.001 1 608 58 55 PHE CA C 63.857 0.064 1 609 58 55 PHE CB C 40.966 0.066 1 610 58 55 PHE N N 123.609 0.073 1 611 59 56 GLU H H 9.464 0.004 1 612 59 56 GLU HA H 4.205 0.018 1 613 59 56 GLU HB2 H 2.136 0.012 2 614 59 56 GLU HB3 H 2.234 0.031 2 615 59 56 GLU HG2 H 2.698 0.021 2 616 59 56 GLU HG3 H 2.596 0.037 2 617 59 56 GLU C C 180.852 0.001 1 618 59 56 GLU CA C 61.367 0.076 1 619 59 56 GLU CB C 29.83 0.071 1 620 59 56 GLU CG C 38.52 0.040 1 621 59 56 GLU N N 116.994 0.044 1 622 60 57 GLU H H 7.978 0.005 1 623 60 57 GLU HA H 4.023 0.010 1 624 60 57 GLU HB2 H 2.246 0.014 2 625 60 57 GLU HB3 H 1.963 0.001 2 626 60 57 GLU HG2 H 1.975 0.009 2 627 60 57 GLU HG3 H 1.95 0.011 2 628 60 57 GLU C C 179.899 0.001 1 629 60 57 GLU CA C 60.013 0.076 1 630 60 57 GLU CB C 31.185 0.071 1 631 60 57 GLU CG C 37.921 0.040 1 632 60 57 GLU N N 122.452 0.047 1 633 61 58 ALA H H 8.157 0.006 1 634 61 58 ALA HA H 3.581 0.014 1 635 61 58 ALA HB H 1.165 0.018 1 636 61 58 ALA C C 179.854 0.001 1 637 61 58 ALA CA C 55.881 0.072 1 638 61 58 ALA CB C 20.06 0.043 1 639 61 58 ALA N N 123.053 0.041 1 640 62 59 ALA H H 8.54 0.004 1 641 62 59 ALA HA H 3.552 0.014 1 642 62 59 ALA HB H 1.117 0.015 1 643 62 59 ALA C C 181.08 0.001 1 644 62 59 ALA CA C 56.418 0.067 1 645 62 59 ALA CB C 18.042 0.046 1 646 62 59 ALA N N 120.029 0.042 1 647 63 60 SER H H 8.013 0.005 1 648 63 60 SER HA H 4.766 0.014 1 649 63 60 SER HB2 H 4.094 0.014 2 650 63 60 SER HB3 H 4.037 0.006 2 651 63 60 SER C C 176.299 0.001 1 652 63 60 SER CA C 62.414 0.060 1 653 63 60 SER CB C 64.687 0.083 1 654 63 60 SER N N 113.01 0.087 1 655 64 61 GLN H H 7.496 0.003 1 656 64 61 GLN HA H 4.13 0.021 1 657 64 61 GLN HB2 H 1.944 0.022 2 658 64 61 GLN HB3 H 1.812 0.028 2 659 64 61 GLN HG2 H 2.589 0.014 2 660 64 61 GLN HG3 H 2.397 0.012 2 661 64 61 GLN HE21 H 6.87 0.009 2 662 64 61 GLN HE22 H 7.442 0.004 2 663 64 61 GLN C C 178.579 0.001 1 664 64 61 GLN CA C 58.366 0.087 1 665 64 61 GLN CB C 31.376 0.107 1 666 64 61 GLN CG C 35.55 0.063 1 667 64 61 GLN N N 115.83 0.034 1 668 64 61 GLN NE2 N 111.391 0.033 1 669 65 62 ARG H H 7.693 0.005 1 670 65 62 ARG HA H 4.461 0.015 1 671 65 62 ARG HB2 H 0.536 0.016 2 672 65 62 ARG HB3 H 0.381 0.011 2 673 65 62 ARG HG2 H 1.151 0.026 2 674 65 62 ARG HG3 H 0.949 0.021 2 675 65 62 ARG HD2 H 3.051 0.012 2 676 65 62 ARG HD3 H 3.35 0.013 2 677 65 62 ARG HE H 8.256 0.011 1 678 65 62 ARG HH12 H 6.897 0.001 2 679 65 62 ARG HH11 H 7.326 0.001 2 680 65 62 ARG C C 176.601 0.001 1 681 65 62 ARG CA C 52.631 0.086 1 682 65 62 ARG CB C 32.656 0.013 1 683 65 62 ARG CG C 28.02 0.047 1 684 65 62 ARG CD C 43.247 0.103 1 685 65 62 ARG N N 115.716 0.042 1 686 65 62 ARG NE N 112.212 0.058 1 687 66 63 SER H H 8.528 0.005 1 688 66 63 SER HA H 4.222 0.019 1 689 66 63 SER HB2 H 4.183 0.013 2 690 66 63 SER HB3 H 3.867 0.015 2 691 66 63 SER HG H 6.889 0.001 1 692 66 63 SER C C 177.034 0.013 1 693 66 63 SER CA C 59.677 0.015 1 694 66 63 SER CB C 65.786 0.001 1 695 66 63 SER N N 114.68 0.054 1 696 67 64 ASP H H 9.645 0.004 1 697 67 64 ASP HA H 4.899 0.015 1 698 67 64 ASP HB2 H 2.882 0.017 2 699 67 64 ASP HB3 H 2.339 0.017 2 700 67 64 ASP C C 176.674 0.001 1 701 67 64 ASP CA C 55.991 0.058 1 702 67 64 ASP CB C 43.657 0.045 1 703 67 64 ASP N N 123.612 0.031 1 704 68 65 CYS H H 7.903 0.007 1 705 68 65 CYS HA H 4.445 0.015 1 706 68 65 CYS HB2 H 2.877 0.012 2 707 68 65 CYS HB3 H 2.435 0.015 2 708 68 65 CYS C C 177.747 0.001 1 709 68 65 CYS CA C 60.118 0.046 1 710 68 65 CYS CB C 30.459 0.067 1 711 68 65 CYS N N 124.716 0.071 1 712 69 66 GLY H H 8.811 0.003 1 713 69 66 GLY HA2 H 4.259 0.019 2 714 69 66 GLY HA3 H 3.927 0.017 2 715 69 66 GLY C C 175.872 0.001 1 716 69 66 GLY CA C 48.942 0.076 1 717 69 66 GLY N N 118.503 0.045 1 718 70 67 SER H H 9.556 0.005 1 719 70 67 SER HA H 4.245 0.017 1 720 70 67 SER HB2 H 3.971 0.022 2 721 70 67 SER HB3 H 3.858 0.013 2 722 70 67 SER HG H 4.763 0.001 1 723 70 67 SER C C 178.404 0.001 1 724 70 67 SER CA C 61.611 0.075 1 725 70 67 SER CB C 64.297 0.089 1 726 70 67 SER N N 120.316 0.053 1 727 71 68 TYR H H 8.584 0.008 1 728 71 68 TYR HA H 4.031 0.013 1 729 71 68 TYR HB2 H 3.57 0.016 2 730 71 68 TYR HB3 H 3.274 0.013 2 731 71 68 TYR HD1 H 7.085 0.001 3 732 71 68 TYR HD2 H 7.085 0.001 3 733 71 68 TYR HE1 H 7.536 0.002 3 734 71 68 TYR HE2 H 7.536 0.002 3 735 71 68 TYR C C 177.613 0.001 1 736 71 68 TYR CA C 62.392 0.080 1 737 71 68 TYR CB C 36.797 0.043 1 738 71 68 TYR N N 129.376 0.029 1 739 72 69 ALA H H 5.645 0.003 1 740 72 69 ALA HA H 3.645 0.016 1 741 72 69 ALA HB H 0.902 0.010 1 742 72 69 ALA C C 179.011 0.001 1 743 72 69 ALA CA C 54.29 0.075 1 744 72 69 ALA CB C 19.121 0.040 1 745 72 69 ALA N N 122.673 0.028 1 746 73 70 SER H H 7.654 0.005 1 747 73 70 SER HA H 4.782 0.009 1 748 73 70 SER HB2 H 4.013 0.019 2 749 73 70 SER HB3 H 3.863 0.019 2 750 73 70 SER HG H 5.949 0.001 1 751 73 70 SER C C 177.32 0.001 1 752 73 70 SER CA C 57.287 0.089 1 753 73 70 SER CB C 64.538 0.123 1 754 73 70 SER N N 114.496 0.064 1 755 74 71 GLY H H 7.933 0.005 1 756 74 71 GLY HA2 H 3.938 0.012 2 757 74 71 GLY HA3 H 4.006 0.008 2 758 74 71 GLY C C 174.379 0.001 1 759 74 71 GLY CA C 48.434 0.103 1 760 74 71 GLY N N 112.182 0.048 1 761 75 72 GLY H H 7.994 0.003 1 762 75 72 GLY HA2 H 4.428 0.014 2 763 75 72 GLY HA3 H 3.839 0.014 2 764 75 72 GLY C C 175.121 0.001 1 765 75 72 GLY CA C 46.072 0.079 1 766 75 72 GLY N N 103.425 0.030 1 767 76 73 ASP H H 6.956 0.003 1 768 76 73 ASP HA H 4.414 0.014 1 769 76 73 ASP HB2 H 2.898 0.023 2 770 76 73 ASP HB3 H 2.876 0.010 2 771 76 73 ASP C C 177.362 0.001 1 772 76 73 ASP CA C 56.123 0.083 1 773 76 73 ASP CB C 42.451 0.043 1 774 76 73 ASP N N 118.815 0.053 1 775 77 74 LEU H H 8.694 0.009 1 776 77 74 LEU HA H 4.355 0.013 1 777 77 74 LEU HB2 H 1.917 0.018 2 778 77 74 LEU HB3 H 1.51 0.014 2 779 77 74 LEU HG H 1.793 0.017 1 780 77 74 LEU HD1 H 0.737 0.014 2 781 77 74 LEU HD2 H 0.191 0.013 2 782 77 74 LEU C C 179.412 0.001 1 783 77 74 LEU CA C 56.134 0.118 1 784 77 74 LEU CB C 44.842 0.083 1 785 77 74 LEU CG C 27.526 0.108 1 786 77 74 LEU CD1 C 23.526 0.205 2 787 77 74 LEU CD2 C 27.421 0.001 2 788 77 74 LEU N N 128.72 0.090 1 789 78 75 GLY H H 8.682 0.006 1 790 78 75 GLY HA2 H 4.253 0.016 2 791 78 75 GLY HA3 H 3.447 0.013 2 792 78 75 GLY C C 173.473 0.001 1 793 78 75 GLY CA C 45.346 0.081 1 794 78 75 GLY N N 109.695 0.059 1 795 79 76 PHE H H 8.203 0.007 1 796 79 76 PHE HA H 5.219 0.017 1 797 79 76 PHE HB3 H 2.825 0.012 2 798 79 76 PHE HD1 H 7.425 0.001 3 799 79 76 PHE HD2 H 7.425 0.001 3 800 79 76 PHE HE1 H 7.973 0.001 3 801 79 76 PHE HE2 H 7.973 0.001 3 802 79 76 PHE HZ H 7.101 0.001 1 803 79 76 PHE C C 178.904 0.001 1 804 79 76 PHE CA C 59.456 0.067 1 805 79 76 PHE CB C 41.817 0.063 1 806 79 76 PHE N N 115.646 0.038 1 807 80 77 PHE H H 9.112 0.006 1 808 80 77 PHE HA H 5.137 0.015 1 809 80 77 PHE HB3 H 3.103 0.015 2 810 80 77 PHE HD1 H 7.292 0.012 3 811 80 77 PHE HD2 H 7.292 0.012 3 812 80 77 PHE HE1 H 7.092 0.011 3 813 80 77 PHE HE2 H 7.092 0.011 3 814 80 77 PHE HZ H 6.972 0.001 1 815 80 77 PHE C C 174.331 0.001 1 816 80 77 PHE CA C 56.896 0.066 1 817 80 77 PHE CB C 42.463 0.045 1 818 80 77 PHE N N 119.508 0.051 1 819 81 78 SER H H 8.93 0.003 1 820 81 78 SER HA H 4.957 0.019 1 821 81 78 SER HB2 H 3.989 0.014 2 822 81 78 SER HB3 H 3.766 0.017 2 823 81 78 SER C C 176.191 0.001 1 824 81 78 SER CA C 58.065 0.130 1 825 81 78 SER CB C 66.514 0.100 1 826 81 78 SER N N 116.578 0.032 1 827 82 79 SER H H 8.751 0.004 1 828 82 79 SER HA H 4.42 0.017 1 829 82 79 SER HB2 H 4.032 0.001 2 830 82 79 SER HB3 H 3.878 0.021 2 831 82 79 SER HG H 4.764 0.004 1 832 82 79 SER C C 176.946 0.001 1 833 82 79 SER CA C 60.988 0.077 1 834 82 79 SER CB C 64.242 0.006 1 835 82 79 SER N N 118.715 0.023 1 836 83 80 GLY H H 10.009 0.005 1 837 83 80 GLY HA2 H 4.32 0.020 2 838 83 80 GLY HA3 H 3.938 0.014 2 839 83 80 GLY C C 175.628 0.001 1 840 83 80 GLY CA C 46.632 0.088 1 841 83 80 GLY N N 117.069 0.032 1 842 84 81 GLU H H 7.812 0.005 1 843 84 81 GLU HA H 4.231 0.016 1 844 84 81 GLU HB2 H 2.231 0.027 2 845 84 81 GLU HB3 H 2.563 0.001 2 846 84 81 GLU HG2 H 2.335 0.017 2 847 84 81 GLU HG3 H 2.217 0.007 2 848 84 81 GLU C C 178.456 0.001 1 849 84 81 GLU CA C 59.727 0.061 1 850 84 81 GLU CB C 32.721 0.046 1 851 84 81 GLU CG C 38.747 0.060 1 852 84 81 GLU N N 120.322 0.062 1 853 85 82 MET H H 8.601 0.008 1 854 85 82 MET HA H 4.569 0.021 1 855 85 82 MET HB2 H 1.711 0.022 2 856 85 82 MET HB3 H 1.442 0.013 2 857 85 82 MET HG2 H 2.253 0.016 2 858 85 82 MET HG3 H 2.505 0.001 2 859 85 82 MET HE H 1.135 0.013 1 860 85 82 MET C C 176.991 0.001 1 861 85 82 MET CA C 53.174 0.114 1 862 85 82 MET CB C 34.386 0.126 1 863 85 82 MET CG C 33.166 0.003 1 864 85 82 MET CE C 18.363 0.025 1 865 85 82 MET N N 117.156 0.031 1 866 86 83 MET H H 8.413 0.008 1 867 86 83 MET HA H 4.273 0.020 1 868 86 83 MET HB2 H 1.967 0.022 2 869 86 83 MET HB3 H 2.222 0.035 2 870 86 83 MET HG3 H 2.806 0.014 2 871 86 83 MET C C 178.979 0.001 1 872 86 83 MET CA C 58.32 0.065 1 873 86 83 MET CB C 34.339 0.111 1 874 86 83 MET CG C 34.403 0.030 1 875 86 83 MET N N 119.413 0.038 1 876 87 84 LYS H H 9.099 0.005 1 877 87 84 LYS HA H 4.74 0.023 1 878 87 84 LYS HB3 H 1.986 0.016 2 879 87 84 LYS HE2 H 2.974 0.020 2 880 87 84 LYS HE3 H 3.253 0.011 2 881 87 84 LYS C C 175.267 0.001 1 882 87 84 LYS CA C 62.461 0.001 1 883 87 84 LYS CB C 31.435 0.023 1 884 87 84 LYS CE C 41.807 0.073 1 885 87 84 LYS N N 126.834 0.030 1 886 88 85 PRO HA H 4.465 0.015 1 887 88 85 PRO HB2 H 2.481 0.014 2 888 88 85 PRO HB3 H 1.648 0.016 2 889 88 85 PRO HG3 H 2.197 0.012 2 890 88 85 PRO HD2 H 3.629 0.013 2 891 88 85 PRO HD3 H 3.9 0.012 2 892 88 85 PRO C C 180.671 0.014 1 893 88 85 PRO CA C 66.743 0.059 1 894 88 85 PRO CB C 32.256 0.059 1 895 88 85 PRO CG C 30.006 0.059 1 896 88 85 PRO CD C 51.037 0.087 1 897 89 86 PHE H H 7.102 0.004 1 898 89 86 PHE HA H 3.647 0.014 1 899 89 86 PHE HB2 H 2.366 0.020 2 900 89 86 PHE HB3 H 3.465 0.016 2 901 89 86 PHE HD1 H 7.238 0.006 3 902 89 86 PHE HD2 H 7.238 0.006 3 903 89 86 PHE HE1 H 7.329 0.001 3 904 89 86 PHE HE2 H 7.329 0.001 3 905 89 86 PHE HZ H 6.513 0.001 1 906 89 86 PHE C C 177.086 0.028 1 907 89 86 PHE CA C 61.484 0.054 1 908 89 86 PHE CB C 41.51 0.041 1 909 89 86 PHE N N 116.583 0.025 1 910 90 87 GLU H H 8.126 0.003 1 911 90 87 GLU HA H 3.724 0.016 1 912 90 87 GLU HB2 H 1.486 0.012 2 913 90 87 GLU HB3 H 2.114 0.016 2 914 90 87 GLU HG2 H 2.295 0.022 2 915 90 87 GLU HG3 H 1.884 0.007 2 916 90 87 GLU C C 179.102 0.018 1 917 90 87 GLU CA C 61.857 0.094 1 918 90 87 GLU CB C 30.784 0.072 1 919 90 87 GLU CG C 37.898 0.053 1 920 90 87 GLU N N 120.506 0.073 1 921 91 88 ASP H H 9.121 0.003 1 922 91 88 ASP HA H 4.235 0.013 1 923 91 88 ASP HB3 H 2.572 0.013 2 924 91 88 ASP C C 180.067 0.007 1 925 91 88 ASP CA C 58.304 0.095 1 926 91 88 ASP CB C 41.026 0.028 1 927 91 88 ASP N N 118.355 0.028 1 928 92 89 ALA H H 7.154 0.006 1 929 92 89 ALA HA H 4.072 0.013 1 930 92 89 ALA HB H 1.342 0.017 1 931 92 89 ALA C C 181.131 0.001 1 932 92 89 ALA CA C 55.845 0.068 1 933 92 89 ALA CB C 20.099 0.067 1 934 92 89 ALA N N 121.718 0.045 1 935 93 90 VAL H H 7.797 0.011 1 936 93 90 VAL HA H 3.415 0.015 1 937 93 90 VAL HB H 2.256 0.014 1 938 93 90 VAL HG1 H 0.885 0.022 2 939 93 90 VAL HG2 H 0.952 0.017 2 940 93 90 VAL C C 178.908 0.001 1 941 93 90 VAL CA C 67.754 0.044 1 942 93 90 VAL CB C 32.349 0.068 1 943 93 90 VAL CG1 C 26.113 0.034 2 944 93 90 VAL CG2 C 24.238 0.026 2 945 93 90 VAL N N 117.315 0.041 1 946 94 91 ARG H H 8.154 0.006 1 947 94 91 ARG HA H 3.854 0.014 1 948 94 91 ARG HB2 H 1.872 0.027 2 949 94 91 ARG HB3 H 1.651 0.016 2 950 94 91 ARG HG2 H 1.908 0.001 2 951 94 91 ARG HG3 H 1.849 0.019 2 952 94 91 ARG HD3 H 3.268 0.018 2 953 94 91 ARG HE H 7.556 0.012 1 954 94 91 ARG HH12 H 6.84 0.001 2 955 94 91 ARG C C 177.858 0.001 1 956 94 91 ARG CA C 60.466 0.065 1 957 94 91 ARG CB C 31.088 0.180 1 958 94 91 ARG CG C 27.689 0.025 1 959 94 91 ARG CD C 44.206 0.104 1 960 94 91 ARG N N 116.826 0.045 1 961 94 91 ARG NE N 85.241 0.025 1 962 95 92 ALA H H 7.067 0.005 1 963 95 92 ALA HA H 4.293 0.026 1 964 95 92 ALA HB H 1.449 0.015 1 965 95 92 ALA C C 178.452 0.001 1 966 95 92 ALA CA C 53.477 0.046 1 967 95 92 ALA CB C 20.147 0.130 1 968 95 92 ALA N N 118.849 0.046 1 969 96 93 LEU H H 7.396 0.003 1 970 96 93 LEU HA H 4.514 0.014 1 971 96 93 LEU HB2 H 1.89 0.016 2 972 96 93 LEU HB3 H 1.618 0.016 2 973 96 93 LEU HG H 2.078 0.014 1 974 96 93 LEU HD1 H 0.724 0.016 2 975 96 93 LEU HD2 H 0.779 0.019 2 976 96 93 LEU C C 179.045 0.001 1 977 96 93 LEU CA C 55.163 0.076 1 978 96 93 LEU CB C 44.932 0.068 1 979 96 93 LEU CG C 26.531 0.045 1 980 96 93 LEU CD1 C 23.865 0.049 2 981 96 93 LEU CD2 C 27.643 0.097 2 982 96 93 LEU N N 120.871 0.033 1 983 97 94 LYS H H 8.274 0.004 1 984 97 94 LYS HA H 4.408 0.023 1 985 97 94 LYS HB2 H 1.741 0.017 2 986 97 94 LYS HB3 H 1.514 0.020 2 987 97 94 LYS HG2 H 1.445 0.017 2 988 97 94 LYS HG3 H 0.895 0.005 2 989 97 94 LYS HD2 H 1.941 0.010 2 990 97 94 LYS HD3 H 1.725 0.017 2 991 97 94 LYS HE3 H 3.043 0.019 2 992 97 94 LYS C C 178.629 0.001 1 993 97 94 LYS CA C 56.294 0.083 1 994 97 94 LYS CB C 33.395 0.066 1 995 97 94 LYS CG C 25.79 0.083 1 996 97 94 LYS CD C 29.885 0.068 1 997 97 94 LYS CE C 42.694 0.153 1 998 97 94 LYS N N 121.289 0.043 1 999 98 95 ILE H H 8.396 0.005 1 1000 98 95 ILE HA H 3.065 0.014 1 1001 98 95 ILE HB H 1.635 0.012 1 1002 98 95 ILE HG12 H 1.506 0.013 2 1003 98 95 ILE HG13 H 0.736 0.023 2 1004 98 95 ILE HG2 H 0.776 0.014 1 1005 98 95 ILE HD1 H 0.899 0.016 1 1006 98 95 ILE C C 178.406 0.001 1 1007 98 95 ILE CA C 66.294 0.069 1 1008 98 95 ILE CB C 38.162 0.077 1 1009 98 95 ILE CG1 C 30.675 0.062 1 1010 98 95 ILE CG2 C 18.793 0.048 1 1011 98 95 ILE CD1 C 14.381 0.060 1 1012 98 95 ILE N N 122.343 0.036 1 1013 99 96 GLY H H 8.988 0.007 1 1014 99 96 GLY HA2 H 4.436 0.011 2 1015 99 96 GLY HA3 H 3.489 0.013 2 1016 99 96 GLY C C 174.605 0.001 1 1017 99 96 GLY CA C 46.173 0.065 1 1018 99 96 GLY N N 118.074 0.045 1 1019 100 97 ASP H H 7.978 0.004 1 1020 100 97 ASP HA H 4.795 0.019 1 1021 100 97 ASP HB2 H 2.973 0.021 2 1022 100 97 ASP HB3 H 2.729 0.010 2 1023 100 97 ASP C C 175.344 0.001 1 1024 100 97 ASP CA C 55.037 0.066 1 1025 100 97 ASP CB C 43.953 0.063 1 1026 100 97 ASP N N 121.984 0.136 1 1027 101 98 ILE H H 8.048 0.002 1 1028 101 98 ILE HA H 5.16 0.018 1 1029 101 98 ILE HB H 1.662 0.016 1 1030 101 98 ILE HG12 H 1.657 0.013 2 1031 101 98 ILE HG13 H 0.835 0.017 2 1032 101 98 ILE HG2 H 1.169 0.015 1 1033 101 98 ILE HD1 H 1.065 0.014 1 1034 101 98 ILE C C 178.147 0.001 1 1035 101 98 ILE CA C 60.336 0.084 1 1036 101 98 ILE CB C 41.293 0.062 1 1037 101 98 ILE CG1 C 29.414 0.043 1 1038 101 98 ILE CG2 C 18.937 0.056 1 1039 101 98 ILE CD1 C 15.295 0.030 1 1040 101 98 ILE N N 117.483 0.026 1 1041 102 99 SER H H 9.722 0.003 1 1042 102 99 SER HA H 4.526 0.013 1 1043 102 99 SER HB2 H 4.326 0.012 2 1044 102 99 SER HB3 H 3.637 0.001 2 1045 102 99 SER HG H 5.938 0.003 1 1046 102 99 SER C C 172.735 0.001 1 1047 102 99 SER CA C 59.441 0.087 1 1048 102 99 SER CB C 64.572 0.070 1 1049 102 99 SER N N 126.778 0.048 1 1050 103 100 PRO HA H 4.819 0.012 1 1051 103 100 PRO HB2 H 2.444 0.017 2 1052 103 100 PRO HB3 H 2.014 0.013 2 1053 103 100 PRO HG2 H 2.016 0.016 2 1054 103 100 PRO HG3 H 1.856 0.013 2 1055 103 100 PRO HD2 H 3.615 0.018 2 1056 103 100 PRO HD3 H 3.742 0.017 2 1057 103 100 PRO C C 176.647 0.001 1 1058 103 100 PRO CA C 63.128 0.097 1 1059 103 100 PRO CB C 33.439 0.054 1 1060 103 100 PRO CG C 28.377 0.072 1 1061 103 100 PRO CD C 50.965 0.094 1 1062 104 101 ILE H H 8.199 0.007 1 1063 104 101 ILE HA H 4.307 0.016 1 1064 104 101 ILE HB H 1.681 0.021 1 1065 104 101 ILE HG12 H 1.803 0.016 2 1066 104 101 ILE HG13 H 0.969 0.001 2 1067 104 101 ILE HG2 H 0.83 0.016 1 1068 104 101 ILE HD1 H 0.892 0.013 1 1069 104 101 ILE C C 178.021 0.001 1 1070 104 101 ILE CA C 65.141 0.062 1 1071 104 101 ILE CB C 38.97 0.101 1 1072 104 101 ILE CG1 C 29.981 0.055 1 1073 104 101 ILE CG2 C 18.923 0.050 1 1074 104 101 ILE CD1 C 15.736 0.045 1 1075 104 101 ILE N N 120.048 0.040 1 1076 105 102 VAL H H 9.285 0.005 1 1077 105 102 VAL HA H 4.357 0.013 1 1078 105 102 VAL HB H 1.735 0.018 1 1079 105 102 VAL HG1 H 0.713 0.015 2 1080 105 102 VAL HG2 H 0.881 0.020 2 1081 105 102 VAL C C 175.118 0.001 1 1082 105 102 VAL CA C 61.807 0.074 1 1083 105 102 VAL CB C 37.383 0.055 1 1084 105 102 VAL CG1 C 21.635 0.027 2 1085 105 102 VAL CG2 C 21.843 0.065 2 1086 105 102 VAL N N 130.676 0.041 1 1087 106 103 GLN H H 8.9 0.002 1 1088 106 103 GLN HA H 5.449 0.014 1 1089 106 103 GLN HB2 H 2.115 0.015 2 1090 106 103 GLN HB3 H 1.938 0.012 2 1091 106 103 GLN HG2 H 2.275 0.001 2 1092 106 103 GLN HG3 H 2.528 0.013 2 1093 106 103 GLN HE21 H 6.925 0.001 2 1094 106 103 GLN HE22 H 8.087 0.001 2 1095 106 103 GLN C C 176.704 0.001 1 1096 106 103 GLN CA C 56.06 0.083 1 1097 106 103 GLN CB C 31.032 0.062 1 1098 106 103 GLN CG C 34.58 0.082 1 1099 106 103 GLN N N 128.464 0.028 1 1100 106 103 GLN NE2 N 110.417 0.024 1 1101 107 104 THR H H 9.275 0.004 1 1102 107 104 THR HA H 4.978 0.017 1 1103 107 104 THR HB H 4.943 0.010 1 1104 107 104 THR HG1 H 6.208 0.001 1 1105 107 104 THR HG2 H 1.191 0.017 1 1106 107 104 THR C C 177.189 0.001 1 1107 107 104 THR CA C 61.836 0.071 1 1108 107 104 THR CB C 73.663 0.071 1 1109 107 104 THR CG2 C 21.896 0.097 1 1110 107 104 THR N N 116.68 0.042 1 1111 108 105 ASP H H 8.945 0.003 1 1112 108 105 ASP HA H 4.578 0.017 1 1113 108 105 ASP HB2 H 2.771 0.019 2 1114 108 105 ASP HB3 H 2.721 0.016 2 1115 108 105 ASP C C 179.034 0.001 1 1116 108 105 ASP CA C 57.955 0.062 1 1117 108 105 ASP CB C 42.016 0.065 1 1118 108 105 ASP N N 119.651 0.033 1 1119 109 106 SER H H 8.968 0.003 1 1120 109 106 SER HA H 4.642 0.015 1 1121 109 106 SER HB2 H 3.908 0.014 2 1122 109 106 SER HB3 H 3.965 0.014 2 1123 109 106 SER HG H 4.766 0.010 1 1124 109 106 SER C C 177.224 0.001 1 1125 109 106 SER CA C 62.788 0.080 1 1126 109 106 SER CB C 64.767 0.030 1 1127 109 106 SER N N 114.257 0.034 1 1128 110 107 GLY H H 7.829 0.007 1 1129 110 107 GLY HA2 H 4.2 0.012 2 1130 110 107 GLY HA3 H 3.984 0.020 2 1131 110 107 GLY C C 169.468 0.001 1 1132 110 107 GLY CA C 46.698 0.088 1 1133 110 107 GLY N N 111.288 0.059 1 1134 111 108 LEU H H 8.143 0.007 1 1135 111 108 LEU HA H 5.371 0.012 1 1136 111 108 LEU HB2 H 1.613 0.020 2 1137 111 108 LEU HB3 H 1.104 0.014 2 1138 111 108 LEU HG H 1.416 0.016 1 1139 111 108 LEU HD1 H 0.198 0.023 2 1140 111 108 LEU HD2 H 0.749 0.014 2 1141 111 108 LEU C C 175.948 0.001 1 1142 111 108 LEU CA C 54.276 0.074 1 1143 111 108 LEU CB C 45.775 0.044 1 1144 111 108 LEU CG C 27.856 0.066 1 1145 111 108 LEU CD1 C 27.311 0.100 2 1146 111 108 LEU CD2 C 24.02 0.085 2 1147 111 108 LEU N N 122.506 0.041 1 1148 112 109 HIS H H 9.764 0.005 1 1149 112 109 HIS HA H 6.095 0.018 1 1150 112 109 HIS HB2 H 2.929 0.014 2 1151 112 109 HIS HB3 H 3.049 0.015 2 1152 112 109 HIS HD1 H 7.153 0.001 1 1153 112 109 HIS HD2 H 7.257 0.016 1 1154 112 109 HIS HE1 H 7.269 0.004 1 1155 112 109 HIS HE2 H 8.206 0.001 1 1156 112 109 HIS C C 179.186 0.001 1 1157 112 109 HIS CA C 55.38 0.058 1 1158 112 109 HIS CB C 33.838 0.069 1 1159 112 109 HIS N N 119.518 0.048 1 1160 113 110 ILE H H 8.117 0.004 1 1161 113 110 ILE HA H 4.459 0.018 1 1162 113 110 ILE HB H 1.883 0.014 1 1163 113 110 ILE HG12 H 1.165 0.014 2 1164 113 110 ILE HG13 H 1.716 0.021 2 1165 113 110 ILE HG2 H 0.986 0.019 1 1166 113 110 ILE HD1 H 0.825 0.015 1 1167 113 110 ILE C C 176.666 0.001 1 1168 113 110 ILE CA C 64.437 0.087 1 1169 113 110 ILE CB C 42.736 0.043 1 1170 113 110 ILE CG1 C 27.382 0.048 1 1171 113 110 ILE CG2 C 19.657 0.047 1 1172 113 110 ILE CD1 C 14.2 0.046 1 1173 113 110 ILE N N 113.128 0.045 1 1174 114 111 ILE H H 8.604 0.006 1 1175 114 111 ILE HA H 4.77 0.016 1 1176 114 111 ILE HB H 1.253 0.013 1 1177 114 111 ILE HG12 H 0.551 0.011 2 1178 114 111 ILE HG13 H 1.24 0.012 2 1179 114 111 ILE HG2 H 0.509 0.014 1 1180 114 111 ILE HD1 H -0.069 0.016 1 1181 114 111 ILE C C 173.792 0.001 1 1182 114 111 ILE CA C 61.984 0.073 1 1183 114 111 ILE CB C 43.683 0.022 1 1184 114 111 ILE CG1 C 29.015 0.050 1 1185 114 111 ILE CG2 C 19.725 0.025 1 1186 114 111 ILE CD1 C 15.885 0.031 1 1187 114 111 ILE N N 125.121 0.050 1 1188 115 112 LYS H H 9.075 0.005 1 1189 115 112 LYS HA H 5.173 0.019 1 1190 115 112 LYS HB2 H 0.143 0.011 2 1191 115 112 LYS HB3 H 0.674 0.013 2 1192 115 112 LYS HG2 H 0.581 0.013 2 1193 115 112 LYS HG3 H 0.712 0.006 2 1194 115 112 LYS HD2 H 1.618 0.013 2 1195 115 112 LYS HD3 H 1.108 0.013 2 1196 115 112 LYS HE2 H 2.679 0.013 2 1197 115 112 LYS HE3 H 2.711 0.008 2 1198 115 112 LYS C C 177.267 0.001 1 1199 115 112 LYS CA C 54.375 0.053 1 1200 115 112 LYS CB C 36.513 0.091 1 1201 115 112 LYS CG C 25.921 0.001 1 1202 115 112 LYS CD C 31.519 0.042 1 1203 115 112 LYS CE C 42.874 0.090 1 1204 115 112 LYS N N 127.966 0.033 1 1205 116 113 ARG H H 7.83 0.006 1 1206 116 113 ARG HA H 4.335 0.014 1 1207 116 113 ARG HB2 H 1.676 0.015 2 1208 116 113 ARG HB3 H 2.073 0.008 2 1209 116 113 ARG HG2 H 1.449 0.025 2 1210 116 113 ARG HG3 H 1.718 0.013 2 1211 116 113 ARG HD2 H 2.684 0.011 2 1212 116 113 ARG HD3 H 3.56 0.011 2 1213 116 113 ARG HE H 7.508 0.045 1 1214 116 113 ARG HH11 H 6.828 0.037 2 1215 116 113 ARG C C 176.109 0.001 1 1216 116 113 ARG CA C 58.823 0.053 1 1217 116 113 ARG CB C 31.857 0.080 1 1218 116 113 ARG CG C 30.381 0.079 1 1219 116 113 ARG CD C 44.231 0.101 1 1220 116 113 ARG N N 126.762 0.045 1 1221 116 113 ARG NE N 85.276 0.037 1 1222 117 114 LEU H H 8.534 0.006 1 1223 117 114 LEU HA H 4.623 0.015 1 1224 117 114 LEU HB2 H 0.936 0.024 2 1225 117 114 LEU HB3 H 1.455 0.029 2 1226 117 114 LEU HG H 1.515 0.013 1 1227 117 114 LEU HD1 H 0.747 0.014 2 1228 117 114 LEU HD2 H 0.722 0.023 2 1229 117 114 LEU C C 176.857 0.001 1 1230 117 114 LEU CA C 55.992 0.067 1 1231 117 114 LEU CB C 45.139 0.043 1 1232 117 114 LEU CG C 28.325 0.030 1 1233 117 114 LEU CD1 C 26.27 0.086 2 1234 117 114 LEU CD2 C 23.296 0.031 2 1235 117 114 LEU N N 128.545 0.046 1 1236 118 115 ALA H H 8.244 0.004 1 1237 118 115 ALA HA H 4.043 0.007 1 1238 118 115 ALA HB H 1.405 0.006 1 1239 118 115 ALA C C 182.152 0.001 1 1240 118 115 ALA CA C 55.517 0.052 1 1241 118 115 ALA CB C 22.466 0.070 1 1242 118 115 ALA N N 128.473 0.030 1 stop_ save_