data_27146 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Est3 Hansenula polymorpha telomerase subunit ; _BMRB_accession_number 27146 _BMRB_flat_file_name bmr27146.str _Entry_type original _Submission_date 2017-06-17 _Accession_date 2017-06-17 _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 Polshakov Vladimir . . 2 Mariasina Sofia . . 3 Efimov Sergey . . 4 Petrova Olga . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 952 "13C chemical shifts" 676 "15N chemical shifts" 183 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-18 update BMRB 'update entry citation' 2017-09-29 original author 'original release' stop_ _Original_release_date 2017-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments and the secondary structure of the Est3 telomerase subunit in the yeast Hansenula polymorpha ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28916982 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mariasina Sofia S. . 2 Efimov Sergey V. . 3 Petrova Olga A. . 4 Rodina Elena V. . 5 Malyavko Alexander N. . 6 Zvereva Maria I. . 7 Klochkov Vladimir V. . 8 Dontsova Olga A. . 9 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 57 _Page_last 62 _Year 2018 _Details . loop_ _Keyword 'Secondary structure' Telomerase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hpEst3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hpEst3 $Est3 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_Est3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Est3 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 178 _Mol_residue_sequence ; GAMGPPSSRDAVRVTASAHM KHWLEPVLCEAGLGHNYKVD KVLKVLRIYPRSNTLSSLPL CLCDANYKILAFANYKAIAA FERKERRRVTQNLLNSEIMI HSFTIRFYNDDQVQGFFDGL KFKQKASLFPGYLVLEINDF SMFNRDQLILSNAGTIEFLY GTPRYIARFIEQEFSDEE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 PRO 6 PRO 7 SER 8 SER 9 ARG 10 ASP 11 ALA 12 VAL 13 ARG 14 VAL 15 THR 16 ALA 17 SER 18 ALA 19 HIS 20 MET 21 LYS 22 HIS 23 TRP 24 LEU 25 GLU 26 PRO 27 VAL 28 LEU 29 CYS 30 GLU 31 ALA 32 GLY 33 LEU 34 GLY 35 HIS 36 ASN 37 TYR 38 LYS 39 VAL 40 ASP 41 LYS 42 VAL 43 LEU 44 LYS 45 VAL 46 LEU 47 ARG 48 ILE 49 TYR 50 PRO 51 ARG 52 SER 53 ASN 54 THR 55 LEU 56 SER 57 SER 58 LEU 59 PRO 60 LEU 61 CYS 62 LEU 63 CYS 64 ASP 65 ALA 66 ASN 67 TYR 68 LYS 69 ILE 70 LEU 71 ALA 72 PHE 73 ALA 74 ASN 75 TYR 76 LYS 77 ALA 78 ILE 79 ALA 80 ALA 81 PHE 82 GLU 83 ARG 84 LYS 85 GLU 86 ARG 87 ARG 88 ARG 89 VAL 90 THR 91 GLN 92 ASN 93 LEU 94 LEU 95 ASN 96 SER 97 GLU 98 ILE 99 MET 100 ILE 101 HIS 102 SER 103 PHE 104 THR 105 ILE 106 ARG 107 PHE 108 TYR 109 ASN 110 ASP 111 ASP 112 GLN 113 VAL 114 GLN 115 GLY 116 PHE 117 PHE 118 ASP 119 GLY 120 LEU 121 LYS 122 PHE 123 LYS 124 GLN 125 LYS 126 ALA 127 SER 128 LEU 129 PHE 130 PRO 131 GLY 132 TYR 133 LEU 134 VAL 135 LEU 136 GLU 137 ILE 138 ASN 139 ASP 140 PHE 141 SER 142 MET 143 PHE 144 ASN 145 ARG 146 ASP 147 GLN 148 LEU 149 ILE 150 LEU 151 SER 152 ASN 153 ALA 154 GLY 155 THR 156 ILE 157 GLU 158 PHE 159 LEU 160 TYR 161 GLY 162 THR 163 PRO 164 ARG 165 TYR 166 ILE 167 ALA 168 ARG 169 PHE 170 ILE 171 GLU 172 GLN 173 GLU 174 PHE 175 SER 176 ASP 177 GLU 178 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Est3 yeast 870730 Eukaryota Fungi Hansenula polymorpha stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $Est3 'recombinant technology' . Escherichia coli BL21 DE3 pET30aTEV 'TEV cleavage site at the N-terminus of Est3' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_CN _Saveframe_category sample _Sample_type solution _Details H2O loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Est3 0.5 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_CN_D2O _Saveframe_category sample _Sample_type solution _Details D2O loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Est3 0.7 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_Sample_N _Saveframe_category sample _Sample_type solution _Details H2O loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Est3 0.8 mM '[U-99% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_unl _Saveframe_category sample _Sample_type solution _Details D2O loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Est3 1.0 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DTT 3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRest _Saveframe_category software _Name NMRest _Version . loop_ _Vendor _Address _Electronic_address Polshakov . . stop_ loop_ _Task 'chemical shift calculation' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Equipped with quadruple resonance (1H, 13C, 15N, 31P) CryoProbe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Equipped with triple resonance (1H, 13C, 15N) probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Sample_N save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_CN_D2O save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_CN_D2O save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_unl save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_unl save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_CN save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_CN save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_CN save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_CN save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_CN save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_CN save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $Sample_N save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $Sample_N save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_CN_D2O save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_CN_D2O save_ save_2D_HBCB(CGCD)HD_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCB(CGCD)HD' _Sample_label $sample_CN_D2O save_ save_2D_HBCB(CGCDCE)HE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCB(CGCDCE)HE' _Sample_label $sample_CN_D2O save_ save_3D_1H-15N_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $Sample_N save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Sample_N save_ save_2D_1H-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Sample_N 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' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D HNHB' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '2D HBCB(CGCD)HD' '2D HBCB(CGCDCE)HE' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $Sample_N $sample_CN_D2O $sample_unl $sample_CN stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hpEst3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA CA C 52.653 0.051 1 2 2 2 ALA HA H 4.326 0.009 1 3 2 2 ALA CB C 19.346 0.066 1 4 2 2 ALA HB H 1.363 0.007 1 5 2 2 ALA C C 177.783 0.063 1 6 3 3 MET N N 119.771 0.063 1 7 3 3 MET H H 8.492 0.005 1 8 3 3 MET CA C 55.325 0.031 1 9 3 3 MET HA H 4.502 0.009 1 10 3 3 MET CB C 33.076 0.073 1 11 3 3 MET HB2 H 2.097 0.004 2 12 3 3 MET HB3 H 1.997 0.005 2 13 3 3 MET CG C 32.099 0.074 1 14 3 3 MET CE C 16.942 0.031 1 15 3 3 MET HE H 2.070 0.008 1 16 3 3 MET C C 176.354 0.001 1 17 4 4 GLY N N 110.364 0.104 1 18 4 4 GLY H H 8.204 0.005 1 19 4 4 GLY CA C 44.448 0.050 1 20 4 4 GLY HA2 H 4.130 0.012 2 21 4 4 GLY HA3 H 3.998 0.008 2 22 4 4 GLY C C 171.094 0.001 1 23 5 5 PRO CA C 61.635 0.019 1 24 5 5 PRO HA H 4.703 0.006 1 25 5 5 PRO CB C 31.049 0.082 1 26 5 5 PRO HB2 H 2.310 0.008 2 27 5 5 PRO HB3 H 1.907 0.011 2 28 5 5 PRO CG C 27.277 0.073 1 29 5 5 PRO HG2 H 2.005 0.007 2 30 5 5 PRO HG3 H 2.005 0.007 2 31 5 5 PRO CD C 49.865 0.099 1 32 5 5 PRO HD2 H 3.619 0.005 1 33 5 5 PRO HD3 H 3.579 0.008 1 34 6 6 PRO CA C 63.377 0.099 1 35 6 6 PRO HA H 4.429 0.006 1 36 6 6 PRO CB C 32.079 0.069 1 37 6 6 PRO HB2 H 2.236 0.130 2 38 6 6 PRO HB3 H 1.919 0.008 2 39 6 6 PRO CG C 27.446 0.070 1 40 6 6 PRO HG2 H 2.009 0.007 2 41 6 6 PRO HG3 H 2.009 0.007 2 42 6 6 PRO CD C 50.559 0.116 1 43 6 6 PRO HD2 H 3.793 0.008 1 44 6 6 PRO HD3 H 3.635 0.005 1 45 6 6 PRO C C 177.112 0.088 1 46 7 7 SER N N 115.699 0.033 1 47 7 7 SER H H 8.429 0.006 1 48 7 7 SER CA C 58.298 0.026 1 49 7 7 SER HA H 4.421 0.006 1 50 7 7 SER CB C 63.866 0.065 1 51 7 7 SER HB2 H 3.868 0.017 2 52 7 7 SER HB3 H 3.868 0.017 2 53 7 7 SER C C 175.002 0.125 1 54 8 8 SER N N 118.044 0.056 1 55 8 8 SER H H 8.387 0.008 1 56 8 8 SER CA C 58.615 0.028 1 57 8 8 SER HA H 4.418 0.010 1 58 8 8 SER CB C 63.952 0.186 1 59 8 8 SER HB2 H 3.879 0.015 2 60 8 8 SER HB3 H 3.879 0.015 2 61 8 8 SER C C 174.856 0.198 1 62 9 9 ARG N N 122.632 0.131 1 63 9 9 ARG H H 8.307 0.007 1 64 9 9 ARG CA C 56.626 0.031 1 65 9 9 ARG HA H 4.275 0.006 1 66 9 9 ARG CB C 30.563 0.043 1 67 9 9 ARG HB2 H 1.818 0.028 2 68 9 9 ARG HB3 H 1.752 0.026 2 69 9 9 ARG CG C 27.188 0.058 1 70 9 9 ARG HG2 H 1.600 0.011 2 71 9 9 ARG HG3 H 1.600 0.011 2 72 9 9 ARG CD C 43.342 0.020 1 73 9 9 ARG HD2 H 3.156 0.006 2 74 9 9 ARG HD3 H 3.156 0.006 2 75 9 9 ARG C C 176.259 0.088 1 76 10 10 ASP N N 120.473 0.063 1 77 10 10 ASP H H 8.133 0.005 1 78 10 10 ASP CA C 54.620 0.035 1 79 10 10 ASP HA H 4.526 0.009 1 80 10 10 ASP CB C 41.174 0.052 1 81 10 10 ASP HB2 H 2.654 0.034 2 82 10 10 ASP HB3 H 2.559 0.026 2 83 10 10 ASP C C 175.963 0.063 1 84 11 11 ALA N N 123.830 0.042 1 85 11 11 ALA H H 8.038 0.003 1 86 11 11 ALA CA C 52.776 0.123 1 87 11 11 ALA HA H 4.253 0.007 1 88 11 11 ALA CB C 19.224 0.044 1 89 11 11 ALA HB H 1.349 0.009 1 90 11 11 ALA C C 177.745 0.001 1 91 12 12 VAL N N 119.283 0.001 1 92 12 12 VAL H H 8.006 0.003 1 93 12 12 VAL CA C 62.651 0.027 1 94 12 12 VAL HA H 4.003 0.007 1 95 12 12 VAL CB C 32.551 0.077 1 96 12 12 VAL HB H 2.018 0.012 1 97 12 12 VAL CG1 C 20.966 0.083 2 98 12 12 VAL HG1 H 0.927 0.017 2 99 12 12 VAL CG2 C 21.175 0.133 2 100 12 12 VAL HG2 H 0.896 0.010 2 101 12 12 VAL C C 176.151 0.063 1 102 13 13 ARG N N 124.957 0.062 1 103 13 13 ARG H H 8.294 0.003 1 104 13 13 ARG CA C 56.065 0.063 1 105 13 13 ARG HA H 4.374 0.009 1 106 13 13 ARG CB C 30.906 0.111 1 107 13 13 ARG HB2 H 1.754 0.014 2 108 13 13 ARG HB3 H 1.752 0.014 2 109 13 13 ARG CG C 27.319 0.001 1 110 13 13 ARG HG2 H 1.566 0.010 2 111 13 13 ARG HG3 H 1.566 0.010 2 112 13 13 ARG CD C 43.316 0.001 1 113 13 13 ARG HD2 H 3.151 0.012 2 114 13 13 ARG HD3 H 3.158 0.003 2 115 13 13 ARG C C 176.196 0.001 1 116 14 14 VAL N N 121.594 0.001 1 117 14 14 VAL H H 8.216 0.003 1 118 14 14 VAL CA C 62.272 0.036 1 119 14 14 VAL HA H 4.192 0.009 1 120 14 14 VAL CB C 32.910 0.077 1 121 14 14 VAL HB H 2.055 0.006 1 122 14 14 VAL HG1 H 0.890 0.008 2 123 14 14 VAL HG2 H 0.890 0.008 2 124 14 14 VAL C C 176.256 0.063 1 125 15 15 THR N N 117.948 0.088 1 126 15 15 THR H H 8.207 0.006 1 127 15 15 THR CA C 61.674 0.021 1 128 15 15 THR HA H 4.350 0.009 1 129 15 15 THR CB C 69.979 0.066 1 130 15 15 THR HB H 4.195 0.010 1 131 15 15 THR CG2 C 21.599 0.063 1 132 15 15 THR C C 174.303 0.063 1 133 16 16 ALA N N 126.365 0.093 1 134 16 16 ALA H H 8.391 0.006 1 135 16 16 ALA CA C 52.769 0.077 1 136 16 16 ALA HA H 4.329 0.007 1 137 16 16 ALA CB C 19.347 0.055 1 138 16 16 ALA HB H 1.369 0.009 1 139 16 16 ALA C C 177.724 0.063 1 140 17 17 SER N N 114.820 0.087 1 141 17 17 SER H H 8.219 0.005 1 142 17 17 SER CA C 58.437 0.040 1 143 17 17 SER HA H 4.357 0.013 1 144 17 17 SER CB C 63.792 0.040 1 145 17 17 SER HB2 H 3.856 0.016 2 146 17 17 SER HB3 H 3.838 0.013 2 147 17 17 SER C C 174.675 0.063 1 148 18 18 ALA N N 125.480 0.075 1 149 18 18 ALA H H 8.269 0.009 1 150 18 18 ALA CA C 53.296 0.035 1 151 18 18 ALA HA H 4.238 0.008 1 152 18 18 ALA CB C 19.085 0.065 1 153 18 18 ALA HB H 1.345 0.006 1 154 18 18 ALA C C 177.873 0.063 1 155 19 19 HIS N N 116.580 0.116 1 156 19 19 HIS H H 8.207 0.023 1 157 19 19 HIS CA C 56.314 0.113 1 158 19 19 HIS HA H 4.649 0.016 1 159 19 19 HIS CB C 30.554 0.073 1 160 19 19 HIS HB2 H 3.226 0.027 2 161 19 19 HIS HB3 H 3.121 0.025 2 162 19 19 HIS CD2 C 120.050 0.245 1 163 19 19 HIS HD2 H 7.105 0.023 1 164 19 19 HIS HE1 H 7.962 0.003 1 165 19 19 HIS C C 175.442 0.001 1 166 20 20 MET N N 119.918 0.137 1 167 20 20 MET H H 8.058 0.006 1 168 20 20 MET CA C 56.318 0.081 1 169 20 20 MET HA H 4.417 0.009 1 170 20 20 MET CB C 33.407 0.186 1 171 20 20 MET CG C 32.273 0.001 1 172 20 20 MET CE C 17.360 0.033 1 173 20 20 MET HE H 1.983 0.008 1 174 20 20 MET C C 175.628 0.108 1 175 21 21 LYS N N 119.803 0.097 1 176 21 21 LYS H H 8.591 0.020 1 177 21 21 LYS CA C 55.386 0.038 1 178 21 21 LYS HA H 4.567 0.012 1 179 21 21 LYS CB C 32.678 0.186 1 180 21 21 LYS HB2 H 1.940 0.018 2 181 21 21 LYS HB3 H 1.819 0.002 2 182 22 22 HIS CA C 54.749 0.070 1 183 22 22 HIS HA H 4.844 0.006 1 184 22 22 HIS CB C 30.273 0.152 1 185 22 22 HIS HB2 H 3.161 0.005 2 186 22 22 HIS HB3 H 3.036 0.006 2 187 22 22 HIS CD2 C 120.353 0.001 1 188 22 22 HIS HD2 H 7.063 0.026 1 189 22 22 HIS HE1 H 7.931 0.003 1 190 22 22 HIS C C 173.571 0.001 1 191 23 23 TRP N N 121.578 0.112 1 192 23 23 TRP H H 9.203 0.006 1 193 23 23 TRP CA C 57.496 0.077 1 194 23 23 TRP HA H 4.842 0.009 1 195 23 23 TRP CB C 30.811 0.066 1 196 23 23 TRP HB2 H 3.129 0.007 2 197 23 23 TRP HB3 H 3.129 0.007 2 198 23 23 TRP CD1 C 126.622 0.001 1 199 23 23 TRP HD1 H 6.602 0.001 1 200 23 23 TRP NE1 N 128.583 0.044 1 201 23 23 TRP HE1 H 9.537 0.004 1 202 23 23 TRP HZ2 H 7.327 0.007 1 203 23 23 TRP HZ3 H 6.492 0.001 1 204 23 23 TRP HH2 H 6.959 0.002 1 205 23 23 TRP C C 174.238 0.001 1 206 24 24 LEU N N 126.340 0.233 1 207 24 24 LEU H H 8.456 0.010 1 208 24 24 LEU CA C 59.074 0.080 1 209 24 24 LEU HA H 3.173 0.015 1 210 24 24 LEU CB C 42.920 0.132 1 211 24 24 LEU HB2 H 1.536 0.013 2 212 24 24 LEU HB3 H 0.730 0.018 2 213 24 24 LEU HG H 0.667 0.018 1 214 24 24 LEU CD1 C 26.543 0.150 2 215 24 24 LEU HD1 H 0.340 0.014 2 216 24 24 LEU CD2 C 22.367 0.034 2 217 24 24 LEU HD2 H -0.456 0.006 2 218 24 24 LEU C C 177.540 0.001 1 219 25 25 GLU N N 117.427 0.088 1 220 25 25 GLU H H 9.622 0.005 1 221 25 25 GLU CA C 61.278 0.022 1 222 25 25 GLU HA H 4.284 0.003 1 223 25 25 GLU CB C 27.199 0.001 1 224 25 25 GLU HB2 H 1.444 0.001 1 225 25 25 GLU HG2 H 2.287 0.001 1 226 25 25 GLU HG3 H 2.287 0.001 1 227 26 26 PRO CA C 66.042 0.081 1 228 26 26 PRO HA H 4.260 0.012 1 229 26 26 PRO CB C 31.033 0.094 1 230 26 26 PRO HB2 H 2.292 0.016 2 231 26 26 PRO HB3 H 2.108 0.007 2 232 26 26 PRO CG C 28.459 0.041 1 233 26 26 PRO HG2 H 2.124 0.001 2 234 26 26 PRO HG3 H 1.972 0.024 2 235 26 26 PRO CD C 49.213 0.031 1 236 26 26 PRO HD2 H 3.418 0.067 1 237 26 26 PRO HD3 H 3.339 0.014 1 238 26 26 PRO C C 179.171 0.063 1 239 27 27 VAL N N 115.479 0.093 1 240 27 27 VAL H H 8.135 0.007 1 241 27 27 VAL CA C 66.186 0.068 1 242 27 27 VAL HA H 3.875 0.013 1 243 27 27 VAL CB C 32.688 0.080 1 244 27 27 VAL HB H 2.492 0.012 1 245 27 27 VAL CG1 C 24.769 0.042 2 246 27 27 VAL HG1 H 1.312 0.148 2 247 27 27 VAL CG2 C 21.145 0.102 2 248 27 27 VAL HG2 H 0.982 0.007 2 249 27 27 VAL C C 177.476 0.088 1 250 28 28 LEU N N 114.367 0.086 1 251 28 28 LEU H H 8.249 0.010 1 252 28 28 LEU CA C 56.469 0.070 1 253 28 28 LEU HA H 4.488 0.009 1 254 28 28 LEU CB C 40.759 0.125 1 255 28 28 LEU HB2 H 2.128 0.013 2 256 28 28 LEU HB3 H 1.457 0.005 2 257 28 28 LEU C C 178.535 0.063 1 258 29 29 CYS N N 109.606 0.063 1 259 29 29 CYS H H 7.977 0.014 1 260 29 29 CYS CA C 59.779 0.044 1 261 29 29 CYS HA H 4.557 0.017 1 262 29 29 CYS CB C 28.345 0.309 1 263 29 29 CYS HB2 H 3.167 0.015 2 264 29 29 CYS HB3 H 3.167 0.015 2 265 29 29 CYS C C 174.274 0.001 1 266 30 30 GLU N N 117.594 0.061 1 267 30 30 GLU H H 7.011 0.007 1 268 30 30 GLU CA C 56.487 0.052 1 269 30 30 GLU HA H 4.400 0.010 1 270 30 30 GLU CB C 30.973 0.049 1 271 30 30 GLU HB2 H 2.231 0.024 2 272 30 30 GLU HB3 H 2.161 0.024 2 273 30 30 GLU C C 176.151 0.001 1 274 31 31 ALA N N 123.892 0.058 1 275 31 31 ALA H H 7.943 0.008 1 276 31 31 ALA CA C 52.461 0.031 1 277 31 31 ALA HA H 4.324 0.011 1 278 31 31 ALA CB C 19.988 0.081 1 279 31 31 ALA HB H 1.551 0.007 1 280 31 31 ALA C C 177.461 0.063 1 281 32 32 GLY N N 107.337 0.085 1 282 32 32 GLY H H 8.435 0.016 1 283 32 32 GLY CA C 45.546 0.049 1 284 32 32 GLY HA2 H 3.671 0.006 2 285 32 32 GLY HA3 H 4.005 0.006 2 286 33 33 LEU N N 125.709 0.072 1 287 33 33 LEU H H 8.362 0.007 1 288 33 33 LEU CA C 56.074 0.036 1 289 33 33 LEU HA H 4.300 0.009 1 290 33 33 LEU CB C 43.401 0.088 1 291 33 33 LEU HB2 H 1.704 0.016 2 292 33 33 LEU HB3 H 1.826 0.017 2 293 33 33 LEU CG C 26.867 0.094 1 294 33 33 LEU HG H 2.047 0.007 1 295 33 33 LEU CD1 C 25.007 0.029 2 296 33 33 LEU HD1 H 1.254 0.007 2 297 33 33 LEU CD2 C 25.383 0.045 2 298 33 33 LEU HD2 H 1.203 0.010 2 299 33 33 LEU C C 177.779 0.001 1 300 34 34 GLY N N 113.376 0.077 1 301 34 34 GLY H H 8.567 0.009 1 302 34 34 GLY CA C 44.489 0.049 1 303 34 34 GLY C C 172.531 0.001 1 304 35 35 HIS N N 117.553 0.095 1 305 35 35 HIS H H 8.200 0.010 1 306 35 35 HIS CA C 56.575 0.049 1 307 35 35 HIS CB C 30.836 0.109 1 308 35 35 HIS CD2 C 120.136 0.001 1 309 35 35 HIS HD2 H 7.025 0.004 1 310 36 36 ASN N N 117.460 0.088 1 311 36 36 ASN H H 8.185 0.004 1 312 36 36 ASN CA C 52.454 0.065 1 313 36 36 ASN HA H 5.143 0.012 1 314 36 36 ASN CB C 40.805 0.138 1 315 36 36 ASN HB2 H 2.549 0.007 2 316 36 36 ASN HB3 H 2.549 0.007 2 317 36 36 ASN ND2 N 113.483 0.058 1 318 36 36 ASN HD21 H 7.413 0.007 1 319 36 36 ASN HD22 H 6.812 0.003 1 320 36 36 ASN C C 173.644 0.001 1 321 37 37 TYR N N 123.603 0.111 1 322 37 37 TYR H H 8.884 0.009 1 323 37 37 TYR CA C 57.386 0.065 1 324 37 37 TYR HA H 4.223 0.009 1 325 37 37 TYR CB C 40.673 0.111 1 326 37 37 TYR HB2 H 1.931 0.015 2 327 37 37 TYR HB3 H 1.163 0.007 2 328 37 37 TYR HD1 H 6.683 0.023 3 329 37 37 TYR HD2 H 6.676 0.008 3 330 37 37 TYR C C 174.438 0.063 1 331 38 38 LYS N N 126.680 0.119 1 332 38 38 LYS H H 8.604 0.008 1 333 38 38 LYS CA C 55.249 0.096 1 334 38 38 LYS HA H 4.920 0.014 1 335 38 38 LYS CB C 32.240 0.081 1 336 38 38 LYS HB2 H 1.812 0.006 2 337 38 38 LYS HB3 H 1.548 0.008 2 338 38 38 LYS CG C 24.995 0.056 1 339 38 38 LYS HG2 H 1.339 0.020 2 340 38 38 LYS HG3 H 1.315 0.019 2 341 38 38 LYS CD C 29.242 0.061 1 342 38 38 LYS HD2 H 1.641 0.016 2 343 38 38 LYS HD3 H 1.641 0.016 2 344 38 38 LYS CE C 41.948 0.031 1 345 38 38 LYS HE2 H 2.925 0.011 2 346 38 38 LYS HE3 H 2.925 0.011 2 347 38 38 LYS C C 174.668 0.001 1 348 39 39 VAL N N 119.345 0.001 1 349 39 39 VAL H H 7.139 0.007 1 350 39 39 VAL CA C 59.979 0.101 1 351 39 39 VAL HA H 4.291 0.009 1 352 39 39 VAL CB C 34.114 0.148 1 353 39 39 VAL HB H 1.949 0.007 1 354 39 39 VAL CG1 C 21.210 0.026 2 355 39 39 VAL HG1 H 0.819 0.005 2 356 39 39 VAL CG2 C 20.487 0.101 2 357 39 39 VAL HG2 H 0.746 0.008 2 358 39 39 VAL C C 172.425 0.001 1 359 40 40 ASP N N 122.301 0.090 1 360 40 40 ASP H H 7.806 0.003 1 361 40 40 ASP CA C 54.235 0.088 1 362 40 40 ASP HA H 5.244 0.014 1 363 40 40 ASP CB C 40.989 0.031 1 364 40 40 ASP HB2 H 2.794 0.018 2 365 40 40 ASP HB3 H 2.525 0.007 2 366 40 40 ASP C C 176.359 0.063 1 367 41 41 LYS N N 121.130 0.063 1 368 41 41 LYS H H 7.906 0.008 1 369 41 41 LYS CA C 52.933 0.073 1 370 41 41 LYS HA H 4.214 0.020 1 371 41 41 LYS CB C 37.218 0.142 1 372 41 41 LYS HB2 H 0.599 0.010 2 373 41 41 LYS HB3 H 0.367 0.010 2 374 41 41 LYS CG C 23.720 0.029 1 375 41 41 LYS HG2 H 0.598 0.006 2 376 41 41 LYS HG3 H -0.496 0.017 2 377 41 41 LYS CD C 28.118 0.109 1 378 41 41 LYS HD2 H 1.187 0.010 2 379 41 41 LYS HD3 H 0.132 0.006 2 380 41 41 LYS CE C 42.007 0.084 1 381 41 41 LYS HE2 H 2.322 0.012 2 382 41 41 LYS HE3 H 2.322 0.012 2 383 41 41 LYS C C 174.604 0.063 1 384 42 42 VAL N N 121.538 0.111 1 385 42 42 VAL H H 8.103 0.008 1 386 42 42 VAL CA C 61.603 0.094 1 387 42 42 VAL HA H 5.014 0.010 1 388 42 42 VAL CB C 33.389 0.181 1 389 42 42 VAL HB H 1.620 0.008 1 390 42 42 VAL CG1 C 22.027 0.023 2 391 42 42 VAL HG1 H 0.670 0.010 2 392 42 42 VAL CG2 C 21.964 0.018 2 393 42 42 VAL HG2 H -0.030 0.009 2 394 42 42 VAL C C 178.043 0.001 1 395 43 43 LEU N N 126.663 0.153 1 396 43 43 LEU H H 8.937 0.007 1 397 43 43 LEU CA C 53.850 0.099 1 398 43 43 LEU HA H 5.000 0.011 1 399 43 43 LEU CB C 48.732 0.098 1 400 43 43 LEU HB2 H 1.568 0.017 2 401 43 43 LEU HB3 H 1.356 0.013 2 402 43 43 LEU CG C 27.533 0.019 1 403 43 43 LEU HG H 1.830 0.011 1 404 43 43 LEU CD1 C 22.481 0.069 2 405 43 43 LEU HD1 H 0.762 0.026 2 406 43 43 LEU CD2 C 27.157 0.059 2 407 43 43 LEU HD2 H 0.610 0.019 2 408 43 43 LEU C C 173.566 0.001 1 409 44 44 LYS N N 122.206 0.063 1 410 44 44 LYS H H 9.401 0.012 1 411 44 44 LYS CA C 54.290 0.110 1 412 44 44 LYS HA H 5.182 0.019 1 413 44 44 LYS CB C 35.228 0.070 1 414 44 44 LYS HB2 H 1.726 0.018 2 415 44 44 LYS HB3 H 1.726 0.018 2 416 44 44 LYS CG C 25.381 0.001 1 417 44 44 LYS HG2 H 1.139 0.006 2 418 44 44 LYS HG3 H 1.139 0.006 2 419 44 44 LYS C C 176.168 0.001 1 420 45 45 VAL N N 125.165 0.078 1 421 45 45 VAL H H 8.687 0.008 1 422 45 45 VAL CA C 62.485 0.066 1 423 45 45 VAL HA H 4.101 0.017 1 424 45 45 VAL CB C 31.420 0.075 1 425 45 45 VAL HB H 2.447 0.018 1 426 45 45 VAL CG1 C 20.360 0.072 2 427 45 45 VAL HG1 H 0.798 0.008 2 428 45 45 VAL CG2 C 22.146 0.001 2 429 45 45 VAL HG2 H 0.716 0.009 2 430 45 45 VAL C C 175.462 0.001 1 431 46 46 LEU N N 127.514 0.112 1 432 46 46 LEU H H 8.618 0.008 1 433 46 46 LEU CA C 55.204 0.104 1 434 46 46 LEU HA H 4.579 0.014 1 435 46 46 LEU CB C 44.108 0.057 1 436 46 46 LEU HB2 H 1.411 0.016 2 437 46 46 LEU HB3 H 1.411 0.016 2 438 46 46 LEU CD1 C 22.474 0.014 2 439 46 46 LEU HD1 H 0.831 0.012 2 440 46 46 LEU CD2 C 26.229 0.001 2 441 46 46 LEU HD2 H 0.725 0.009 2 442 46 46 LEU C C 177.767 0.063 1 443 47 47 ARG N N 117.060 0.061 1 444 47 47 ARG H H 7.803 0.006 1 445 47 47 ARG CA C 56.246 0.092 1 446 47 47 ARG HA H 4.180 0.018 1 447 47 47 ARG CB C 34.080 0.134 1 448 47 47 ARG HB2 H 1.612 0.011 2 449 47 47 ARG HB3 H 1.324 0.012 2 450 47 47 ARG CG C 27.329 0.095 1 451 47 47 ARG HG2 H 1.261 0.018 2 452 47 47 ARG HG3 H 0.812 0.013 2 453 47 47 ARG CD C 42.721 0.070 1 454 47 47 ARG HD2 H 2.870 0.011 2 455 47 47 ARG HD3 H 2.870 0.011 2 456 47 47 ARG C C 172.983 0.001 1 457 48 48 ILE N N 125.550 0.077 1 458 48 48 ILE H H 8.470 0.006 1 459 48 48 ILE CA C 60.913 0.133 1 460 48 48 ILE HA H 4.333 0.012 1 461 48 48 ILE CB C 40.155 0.205 1 462 48 48 ILE HB H 1.571 0.010 1 463 48 48 ILE CG1 C 27.777 0.063 1 464 48 48 ILE HG12 H 1.366 0.013 2 465 48 48 ILE HG13 H 1.257 0.004 2 466 48 48 ILE CG2 C 19.193 0.119 1 467 48 48 ILE HG2 H 0.919 0.012 1 468 48 48 ILE CD1 C 15.920 0.056 1 469 48 48 ILE HD1 H 0.847 0.007 1 470 48 48 ILE C C 175.130 0.088 1 471 49 49 TYR N N 128.109 0.128 1 472 49 49 TYR H H 8.049 0.007 1 473 49 49 TYR CA C 57.416 0.106 1 474 49 49 TYR HA H 4.599 0.016 1 475 49 49 TYR CB C 37.443 0.188 1 476 49 49 TYR HB2 H 3.211 0.004 2 477 49 49 TYR HB3 H 2.559 0.005 2 478 49 49 TYR C C 172.440 0.001 1 479 50 50 PRO CA C 63.062 0.065 1 480 50 50 PRO HA H 4.604 0.008 1 481 50 50 PRO CB C 34.445 0.075 1 482 50 50 PRO HB2 H 2.258 0.024 2 483 50 50 PRO HB3 H 2.228 0.015 2 484 50 50 PRO CG C 24.606 0.042 1 485 50 50 PRO HG2 H 1.920 0.016 2 486 50 50 PRO HG3 H 1.868 0.045 2 487 50 50 PRO CD C 50.472 0.038 1 488 50 50 PRO HD2 H 3.611 0.006 1 489 50 50 PRO HD3 H 3.472 0.015 1 490 51 51 ARG N N 117.582 0.001 1 491 51 51 ARG H H 8.123 0.004 1 492 51 51 ARG CA C 54.610 0.036 1 493 51 51 ARG CB C 33.390 0.001 1 494 51 51 ARG C C 176.950 0.001 1 495 52 52 SER N N 117.623 0.140 1 496 52 52 SER H H 8.875 0.011 1 497 52 52 SER CA C 60.545 0.090 1 498 52 52 SER HA H 4.203 0.015 1 499 52 52 SER CB C 63.511 0.001 1 500 52 52 SER HB2 H 3.837 0.008 2 501 52 52 SER HB3 H 3.837 0.008 2 502 52 52 SER C C 174.394 0.001 1 503 53 53 ASN N N 114.056 0.088 1 504 53 53 ASN H H 7.749 0.006 1 505 53 53 ASN CA C 52.813 0.061 1 506 53 53 ASN HA H 4.750 0.009 1 507 53 53 ASN CB C 39.620 0.173 1 508 53 53 ASN HB2 H 3.081 0.006 2 509 53 53 ASN HB3 H 2.991 0.018 2 510 53 53 ASN CG C 177.182 0.063 1 511 53 53 ASN ND2 N 115.414 0.180 1 512 53 53 ASN HD21 H 7.685 0.001 1 513 53 53 ASN HD22 H 6.922 0.004 1 514 53 53 ASN C C 175.784 0.063 1 515 54 54 THR N N 109.987 0.077 1 516 54 54 THR H H 8.272 0.004 1 517 54 54 THR CA C 63.896 0.070 1 518 54 54 THR HA H 4.044 0.010 1 519 54 54 THR CB C 68.807 0.106 1 520 54 54 THR HB H 4.458 0.013 1 521 54 54 THR CG2 C 22.214 0.045 1 522 54 54 THR C C 174.804 0.001 1 523 55 55 LEU N N 120.814 0.069 1 524 55 55 LEU H H 8.003 0.005 1 525 55 55 LEU CA C 54.393 0.071 1 526 55 55 LEU HA H 4.342 0.007 1 527 55 55 LEU CB C 41.699 0.116 1 528 55 55 LEU HB2 H 1.389 0.012 2 529 55 55 LEU HB3 H 1.389 0.012 2 530 55 55 LEU CG C 27.146 0.091 1 531 55 55 LEU HG H 1.378 0.005 1 532 55 55 LEU CD1 C 25.098 0.031 2 533 55 55 LEU HD1 H 0.705 0.007 2 534 55 55 LEU CD2 C 23.007 0.071 2 535 55 55 LEU HD2 H 0.565 0.007 2 536 55 55 LEU C C 176.776 0.063 1 537 56 56 SER N N 114.476 0.100 1 538 56 56 SER H H 7.356 0.015 1 539 56 56 SER CA C 58.556 0.053 1 540 56 56 SER HA H 4.632 0.005 1 541 56 56 SER CB C 64.944 0.034 1 542 56 56 SER HB2 H 4.081 0.013 2 543 56 56 SER HB3 H 3.922 0.024 2 544 56 56 SER C C 173.723 0.063 1 545 57 57 SER N N 116.428 0.120 1 546 57 57 SER H H 8.521 0.012 1 547 57 57 SER CA C 59.126 0.140 1 548 57 57 SER HA H 4.729 0.008 1 549 57 57 SER CB C 64.702 0.073 1 550 57 57 SER HB2 H 3.866 0.011 2 551 57 57 SER HB3 H 3.711 0.007 2 552 57 57 SER C C 172.552 0.001 1 553 58 58 LEU N N 124.101 0.191 1 554 58 58 LEU H H 8.804 0.010 1 555 58 58 LEU CA C 51.165 0.085 1 556 58 58 LEU HA H 4.964 0.015 1 557 58 58 LEU CB C 47.083 0.221 1 558 58 58 LEU HB2 H 2.034 0.022 2 559 58 58 LEU HB3 H 1.255 0.008 2 560 58 58 LEU HD1 H 0.869 0.019 2 561 58 58 LEU CD2 C 27.393 0.025 2 562 58 58 LEU HD2 H 0.692 0.005 2 563 58 58 LEU C C 180.090 0.001 1 564 59 59 PRO CA C 61.226 0.038 1 565 59 59 PRO HA H 5.014 0.010 1 566 59 59 PRO CB C 31.006 0.001 1 567 59 59 PRO C C 176.070 0.001 1 568 60 60 LEU N N 121.795 0.077 1 569 60 60 LEU H H 9.463 0.013 1 570 60 60 LEU CA C 54.069 0.096 1 571 60 60 LEU HA H 5.388 0.014 1 572 60 60 LEU CB C 49.318 0.158 1 573 60 60 LEU HB2 H 1.356 0.027 2 574 60 60 LEU HB3 H 1.356 0.027 2 575 60 60 LEU CG C 26.335 0.001 1 576 60 60 LEU HG H 1.796 0.011 1 577 60 60 LEU CD1 C 25.155 0.113 2 578 60 60 LEU HD1 H 0.902 0.012 2 579 60 60 LEU CD2 C 25.691 0.022 2 580 60 60 LEU HD2 H 0.478 0.009 2 581 60 60 LEU C C 175.035 0.063 1 582 61 61 CYS N N 119.172 0.056 1 583 61 61 CYS H H 8.707 0.009 1 584 61 61 CYS CA C 58.044 0.110 1 585 61 61 CYS HA H 5.273 0.012 1 586 61 61 CYS CB C 28.369 0.107 1 587 61 61 CYS HB2 H 3.330 0.007 2 588 61 61 CYS HB3 H 2.847 0.011 2 589 61 61 CYS C C 173.785 0.088 1 590 62 62 LEU N N 128.619 0.147 1 591 62 62 LEU H H 8.888 0.010 1 592 62 62 LEU CA C 52.605 0.131 1 593 62 62 LEU HA H 5.769 0.013 1 594 62 62 LEU CB C 46.907 0.129 1 595 62 62 LEU HB2 H 1.451 0.007 2 596 62 62 LEU HB3 H 1.451 0.007 2 597 62 62 LEU CG C 26.928 0.001 1 598 62 62 LEU HG H 0.836 0.001 1 599 62 62 LEU CD1 C 26.887 0.307 2 600 62 62 LEU HD1 H 0.919 0.030 2 601 62 62 LEU CD2 C 28.322 0.001 2 602 62 62 LEU HD2 H 0.546 0.009 2 603 62 62 LEU C C 175.613 0.088 1 604 63 63 CYS N N 114.123 0.075 1 605 63 63 CYS H H 9.104 0.009 1 606 63 63 CYS CA C 56.079 0.173 1 607 63 63 CYS HA H 5.605 0.019 1 608 63 63 CYS CB C 33.121 0.073 1 609 63 63 CYS HB2 H 3.087 0.006 2 610 63 63 CYS HB3 H 2.251 0.008 2 611 63 63 CYS C C 173.066 0.063 1 612 64 64 ASP N N 124.448 0.177 1 613 64 64 ASP H H 8.304 0.008 1 614 64 64 ASP CA C 52.262 0.097 1 615 64 64 ASP HA H 5.046 0.011 1 616 64 64 ASP CB C 40.849 0.095 1 617 64 64 ASP HB2 H 3.729 0.014 2 618 64 64 ASP HB3 H 2.111 0.012 2 619 64 64 ASP C C 175.337 0.063 1 620 65 65 ALA N N 114.733 0.077 1 621 65 65 ALA H H 7.505 0.008 1 622 65 65 ALA CA C 54.587 0.052 1 623 65 65 ALA HA H 3.873 0.011 1 624 65 65 ALA CB C 19.208 0.072 1 625 65 65 ALA HB H 1.126 0.013 1 626 65 65 ALA C C 176.783 0.063 1 627 66 66 ASN N N 113.975 0.001 1 628 66 66 ASN H H 8.459 0.006 1 629 66 66 ASN CA C 54.492 0.059 1 630 66 66 ASN HA H 4.604 0.008 1 631 66 66 ASN CB C 43.717 0.084 1 632 66 66 ASN HB2 H 2.132 0.016 2 633 66 66 ASN HB3 H 1.882 0.008 2 634 66 66 ASN ND2 N 112.505 0.161 1 635 66 66 ASN HD21 H 7.300 0.009 1 636 66 66 ASN HD22 H 6.609 0.001 1 637 66 66 ASN C C 173.001 0.001 1 638 67 67 TYR N N 116.626 0.071 1 639 67 67 TYR H H 8.936 0.008 1 640 67 67 TYR CA C 56.970 0.082 1 641 67 67 TYR HA H 5.276 0.010 1 642 67 67 TYR CB C 44.160 0.107 1 643 67 67 TYR HB2 H 2.876 0.007 2 644 67 67 TYR HB3 H 2.190 0.016 2 645 67 67 TYR HD1 H 7.245 0.008 3 646 67 67 TYR HD2 H 7.245 0.008 3 647 67 67 TYR HE1 H 6.701 0.002 3 648 67 67 TYR HE2 H 6.701 0.002 3 649 67 67 TYR C C 173.594 0.001 1 650 68 68 LYS N N 114.538 0.041 1 651 68 68 LYS H H 8.114 0.008 1 652 68 68 LYS CA C 53.300 0.101 1 653 68 68 LYS HA H 5.193 0.011 1 654 68 68 LYS CB C 36.183 0.116 1 655 68 68 LYS HB2 H 0.918 0.013 2 656 68 68 LYS HB3 H 0.918 0.013 2 657 68 68 LYS CG C 24.794 0.057 1 658 68 68 LYS HG2 H 0.362 0.011 2 659 68 68 LYS CD C 27.046 0.001 1 660 68 68 LYS HD2 H 0.537 0.009 2 661 68 68 LYS CE C 40.972 0.078 1 662 68 68 LYS HE2 H 2.158 0.012 2 663 68 68 LYS HE3 H 1.351 0.006 2 664 68 68 LYS C C 174.804 0.088 1 665 69 69 ILE N N 119.311 0.038 1 666 69 69 ILE H H 9.243 0.010 1 667 69 69 ILE CA C 59.606 0.140 1 668 69 69 ILE HA H 4.289 0.019 1 669 69 69 ILE CB C 43.884 0.098 1 670 69 69 ILE HB H 1.273 0.010 1 671 69 69 ILE CG1 C 29.148 0.119 1 672 69 69 ILE HG12 H 1.577 0.013 2 673 69 69 ILE HG13 H 1.553 0.018 2 674 69 69 ILE CG2 C 16.303 0.060 1 675 69 69 ILE HG2 H 0.665 0.011 1 676 69 69 ILE CD1 C 16.384 0.107 1 677 69 69 ILE HD1 H 0.446 0.011 1 678 69 69 ILE C C 171.556 0.001 1 679 70 70 LEU N N 124.194 0.130 1 680 70 70 LEU H H 7.305 0.013 1 681 70 70 LEU CA C 54.133 0.143 1 682 70 70 LEU HA H 4.919 0.012 1 683 70 70 LEU CB C 41.752 0.234 1 684 70 70 LEU HB2 H 1.012 0.015 2 685 70 70 LEU HB3 H 1.629 0.010 2 686 70 70 LEU CG C 26.791 0.084 1 687 70 70 LEU HG H 1.719 0.016 1 688 70 70 LEU CD1 C 20.450 0.048 2 689 70 70 LEU HD1 H 0.398 0.007 2 690 70 70 LEU CD2 C 24.637 0.066 2 691 70 70 LEU HD2 H 0.090 0.011 2 692 70 70 LEU C C 175.714 0.001 1 693 71 71 ALA N N 120.643 0.072 1 694 71 71 ALA H H 8.749 0.005 1 695 71 71 ALA CA C 50.742 0.102 1 696 71 71 ALA HA H 5.327 0.016 1 697 71 71 ALA CB C 25.710 0.103 1 698 71 71 ALA HB H 1.199 0.007 1 699 71 71 ALA C C 175.726 0.063 1 700 72 72 PHE N N 111.916 0.063 1 701 72 72 PHE H H 8.845 0.011 1 702 72 72 PHE CA C 56.850 0.071 1 703 72 72 PHE HA H 5.516 0.020 1 704 72 72 PHE CB C 41.811 0.123 1 705 72 72 PHE HB2 H 3.187 0.013 2 706 72 72 PHE HB3 H 2.521 0.007 2 707 72 72 PHE HD1 H 6.684 0.002 3 708 72 72 PHE HD2 H 6.684 0.002 3 709 72 72 PHE HE1 H 7.013 0.002 3 710 72 72 PHE HE2 H 7.013 0.002 3 711 72 72 PHE HZ H 7.115 0.001 1 712 72 72 PHE C C 172.550 0.063 1 713 73 73 ALA N N 123.133 0.074 1 714 73 73 ALA H H 8.614 0.004 1 715 73 73 ALA CA C 49.878 0.093 1 716 73 73 ALA HA H 4.989 0.011 1 717 73 73 ALA CB C 19.941 0.151 1 718 73 73 ALA HB H 1.096 0.012 1 719 73 73 ALA C C 176.729 0.001 1 720 74 74 ASN N N 118.928 0.108 1 721 74 74 ASN H H 7.288 0.006 1 722 74 74 ASN CA C 52.307 0.313 1 723 74 74 ASN HA H 5.208 0.010 1 724 74 74 ASN CB C 38.814 0.044 1 725 74 74 ASN HB2 H 3.520 0.011 2 726 74 74 ASN HB3 H 3.081 0.008 2 727 74 74 ASN C C 174.770 0.063 1 728 75 75 TYR N N 118.896 0.097 1 729 75 75 TYR H H 9.161 0.007 1 730 75 75 TYR CA C 62.557 0.036 1 731 75 75 TYR HA H 4.164 0.011 1 732 75 75 TYR CB C 38.082 0.064 1 733 75 75 TYR HB2 H 3.183 0.009 2 734 75 75 TYR HB3 H 2.914 0.008 2 735 75 75 TYR HD1 H 7.065 0.010 3 736 75 75 TYR HD2 H 7.065 0.010 3 737 75 75 TYR HE1 H 6.905 0.010 3 738 75 75 TYR HE2 H 6.905 0.010 3 739 75 75 TYR C C 176.806 0.088 1 740 76 76 LYS N N 119.877 0.065 1 741 76 76 LYS H H 8.239 0.004 1 742 76 76 LYS CA C 60.145 0.094 1 743 76 76 LYS HA H 3.864 0.009 1 744 76 76 LYS CB C 32.088 0.122 1 745 76 76 LYS HB2 H 1.875 0.009 2 746 76 76 LYS HB3 H 1.875 0.009 2 747 76 76 LYS CG C 25.829 0.130 1 748 76 76 LYS HG2 H 1.502 0.035 2 749 76 76 LYS HG3 H 1.443 0.023 2 750 76 76 LYS CD C 29.543 0.019 1 751 76 76 LYS HD2 H 1.725 0.016 2 752 76 76 LYS HD3 H 1.725 0.016 2 753 76 76 LYS CE C 42.039 0.046 1 754 76 76 LYS HE2 H 3.023 0.009 2 755 76 76 LYS HE3 H 3.023 0.009 2 756 76 76 LYS C C 179.553 0.001 1 757 77 77 ALA N N 122.787 0.088 1 758 77 77 ALA H H 8.372 0.007 1 759 77 77 ALA CA C 54.729 0.049 1 760 77 77 ALA HA H 4.318 0.005 1 761 77 77 ALA CB C 19.061 0.086 1 762 77 77 ALA HB H 1.661 0.012 1 763 77 77 ALA C C 181.500 0.063 1 764 78 78 ILE N N 120.732 0.109 1 765 78 78 ILE H H 8.526 0.007 1 766 78 78 ILE CA C 66.452 0.081 1 767 78 78 ILE HA H 3.499 0.011 1 768 78 78 ILE CB C 38.636 0.119 1 769 78 78 ILE HB H 1.987 0.018 1 770 78 78 ILE CG1 C 29.665 0.020 1 771 78 78 ILE HG12 H 0.823 0.010 2 772 78 78 ILE CG2 C 17.415 0.055 1 773 78 78 ILE HG2 H 0.970 0.012 1 774 78 78 ILE CD1 C 15.678 0.059 1 775 78 78 ILE HD1 H 1.061 0.015 1 776 78 78 ILE C C 176.967 0.063 1 777 79 79 ALA N N 122.239 0.081 1 778 79 79 ALA H H 8.701 0.008 1 779 79 79 ALA CA C 55.130 0.052 1 780 79 79 ALA HA H 4.072 0.011 1 781 79 79 ALA CB C 17.458 0.060 1 782 79 79 ALA HB H 1.244 0.008 1 783 79 79 ALA C C 181.202 0.063 1 784 80 80 ALA N N 119.839 0.039 1 785 80 80 ALA H H 7.720 0.006 1 786 80 80 ALA CA C 55.212 0.131 1 787 80 80 ALA HA H 4.125 0.019 1 788 80 80 ALA CB C 18.565 0.080 1 789 80 80 ALA HB H 1.606 0.005 1 790 80 80 ALA C C 179.845 0.001 1 791 81 81 PHE N N 121.522 0.151 1 792 81 81 PHE H H 8.173 0.006 1 793 81 81 PHE CA C 61.558 0.092 1 794 81 81 PHE HA H 4.076 0.007 1 795 81 81 PHE CB C 39.387 0.151 1 796 81 81 PHE HB2 H 3.216 0.001 2 797 81 81 PHE HB3 H 2.454 0.010 2 798 81 81 PHE HD1 H 6.483 0.015 3 799 81 81 PHE HD2 H 6.483 0.015 3 800 81 81 PHE C C 177.376 0.088 1 801 82 82 GLU N N 118.578 0.083 1 802 82 82 GLU H H 9.199 0.004 1 803 82 82 GLU CA C 59.947 0.080 1 804 82 82 GLU HA H 4.194 0.017 1 805 82 82 GLU CB C 29.526 0.001 1 806 82 82 GLU C C 180.679 0.063 1 807 83 83 ARG N N 118.962 0.072 1 808 83 83 ARG H H 7.741 0.006 1 809 83 83 ARG CA C 59.034 0.130 1 810 83 83 ARG HA H 4.075 0.008 1 811 83 83 ARG CB C 30.381 0.155 1 812 83 83 ARG HB2 H 1.914 0.013 2 813 83 83 ARG HB3 H 1.914 0.013 2 814 83 83 ARG CG C 27.590 0.105 1 815 83 83 ARG HG2 H 1.747 0.008 2 816 83 83 ARG HG3 H 1.747 0.008 2 817 83 83 ARG CD C 43.406 0.051 1 818 83 83 ARG HD2 H 3.213 0.015 2 819 83 83 ARG HD3 H 3.213 0.015 2 820 83 83 ARG C C 177.957 0.001 1 821 84 84 LYS N N 118.837 0.040 1 822 84 84 LYS H H 7.695 0.005 1 823 84 84 LYS CA C 59.022 0.038 1 824 84 84 LYS HA H 4.032 0.012 1 825 84 84 LYS CB C 33.083 0.033 1 826 84 84 LYS HB2 H 1.792 0.019 2 827 84 84 LYS HB3 H 1.792 0.019 2 828 84 84 LYS CG C 25.234 0.001 1 829 84 84 LYS HG2 H 1.391 0.001 2 830 84 84 LYS HG3 H 1.478 0.001 2 831 84 84 LYS CD C 29.290 0.131 1 832 84 84 LYS HD2 H 1.032 0.016 2 833 84 84 LYS HD3 H 1.032 0.016 2 834 84 84 LYS CE C 41.961 0.016 1 835 84 84 LYS HE2 H 2.920 0.011 2 836 84 84 LYS C C 178.496 0.001 1 837 85 85 GLU N N 115.621 0.064 1 838 85 85 GLU H H 8.657 0.005 1 839 85 85 GLU CA C 55.858 0.077 1 840 85 85 GLU HA H 4.021 0.011 1 841 85 85 GLU CB C 29.241 0.079 1 842 85 85 GLU C C 176.367 0.063 1 843 86 86 ARG N N 114.209 0.066 1 844 86 86 ARG H H 7.634 0.011 1 845 86 86 ARG CA C 56.535 0.041 1 846 86 86 ARG HA H 3.822 0.010 1 847 86 86 ARG CB C 26.457 0.100 1 848 86 86 ARG HB2 H 1.908 0.013 2 849 86 86 ARG HB3 H 1.908 0.013 2 850 86 86 ARG CG C 27.427 0.117 1 851 86 86 ARG HG2 H 1.480 0.017 2 852 86 86 ARG HG3 H 1.480 0.017 2 853 86 86 ARG CD C 43.466 0.022 1 854 86 86 ARG HD2 H 3.171 0.033 2 855 86 86 ARG HD3 H 3.136 0.052 2 856 86 86 ARG NE N 85.083 0.001 1 857 86 86 ARG HE H 7.082 0.006 1 858 86 86 ARG CZ C 159.545 0.001 1 859 86 86 ARG C C 174.640 0.063 1 860 87 87 ARG N N 112.878 0.061 1 861 87 87 ARG H H 7.345 0.007 1 862 87 87 ARG CA C 54.008 0.041 1 863 87 87 ARG HA H 4.540 0.018 1 864 87 87 ARG CB C 32.918 0.001 1 865 87 87 ARG C C 173.436 0.063 1 866 88 88 ARG N N 118.060 0.040 1 867 88 88 ARG H H 8.142 0.006 1 868 88 88 ARG CA C 55.722 0.052 1 869 88 88 ARG HA H 4.267 0.012 1 870 88 88 ARG CB C 30.573 0.250 1 871 88 88 ARG HB2 H 1.821 0.001 2 872 88 88 ARG HB3 H 1.821 0.001 2 873 88 88 ARG HD2 H 3.299 0.001 2 874 88 88 ARG HD3 H 3.299 0.001 2 875 88 88 ARG C C 179.827 0.001 1 876 89 89 VAL N N 123.551 0.173 1 877 89 89 VAL H H 10.419 0.010 1 878 89 89 VAL CA C 64.497 0.079 1 879 89 89 VAL HA H 4.135 0.008 1 880 89 89 VAL CB C 31.538 0.011 1 881 89 89 VAL HB H 2.392 0.015 1 882 89 89 VAL CG1 C 20.760 0.014 2 883 89 89 VAL HG1 H 1.088 0.009 2 884 89 89 VAL CG2 C 21.618 0.092 2 885 89 89 VAL HG2 H 0.659 0.009 2 886 89 89 VAL C C 174.008 0.001 1 887 90 90 THR N N 104.231 0.121 1 888 90 90 THR H H 6.863 0.009 1 889 90 90 THR CA C 62.527 0.044 1 890 90 90 THR HA H 3.996 0.016 1 891 90 90 THR CB C 68.659 0.070 1 892 90 90 THR HB H 4.549 0.015 1 893 90 90 THR CG2 C 24.050 0.037 1 894 90 90 THR C C 175.783 0.063 1 895 91 91 GLN N N 124.793 0.074 1 896 91 91 GLN H H 8.069 0.008 1 897 91 91 GLN CA C 57.586 0.073 1 898 91 91 GLN HA H 4.046 0.013 1 899 91 91 GLN CB C 28.764 0.074 1 900 91 91 GLN HB2 H 2.096 0.019 2 901 91 91 GLN HB3 H 2.096 0.019 2 902 91 91 GLN CG C 33.780 0.001 1 903 91 91 GLN HG2 H 2.323 0.004 2 904 91 91 GLN HG3 H 2.323 0.004 2 905 91 91 GLN NE2 N 113.137 0.130 1 906 91 91 GLN HE21 H 7.556 0.006 1 907 91 91 GLN HE22 H 6.984 0.003 1 908 91 91 GLN C C 175.916 0.001 1 909 92 92 ASN N N 122.358 0.083 1 910 92 92 ASN H H 9.381 0.007 1 911 92 92 ASN CA C 55.502 0.063 1 912 92 92 ASN HA H 4.306 0.007 1 913 92 92 ASN CB C 37.694 0.060 1 914 92 92 ASN HB2 H 2.754 0.012 2 915 92 92 ASN HB3 H 3.091 0.023 2 916 92 92 ASN ND2 N 110.681 0.185 1 917 92 92 ASN HD21 H 7.562 0.009 1 918 92 92 ASN HD22 H 6.950 0.005 1 919 92 92 ASN C C 173.218 0.063 1 920 93 93 LEU N N 118.095 0.065 1 921 93 93 LEU H H 7.101 0.009 1 922 93 93 LEU CA C 55.580 0.075 1 923 93 93 LEU HA H 4.197 0.013 1 924 93 93 LEU CB C 43.040 0.105 1 925 93 93 LEU HB2 H 1.620 0.080 2 926 93 93 LEU HB3 H 1.528 0.001 2 927 93 93 LEU HD1 H 0.864 0.001 2 928 93 93 LEU HD2 H 0.706 0.013 2 929 93 93 LEU C C 179.298 0.063 1 930 94 94 LEU N N 122.219 0.057 1 931 94 94 LEU H H 8.440 0.007 1 932 94 94 LEU CA C 57.723 0.078 1 933 94 94 LEU HA H 3.541 0.010 1 934 94 94 LEU CB C 41.578 0.066 1 935 94 94 LEU HB2 H 1.610 0.012 2 936 94 94 LEU HB3 H 1.361 0.011 2 937 94 94 LEU CG C 26.669 0.001 1 938 94 94 LEU HG H 1.539 0.022 1 939 94 94 LEU CD1 C 25.497 0.001 2 940 94 94 LEU HD1 H 0.871 0.007 2 941 94 94 LEU CD2 C 23.362 0.001 2 942 94 94 LEU HD2 H 0.739 0.015 2 943 94 94 LEU C C 176.723 0.001 1 944 95 95 ASN N N 117.092 0.035 1 945 95 95 ASN H H 8.690 0.009 1 946 95 95 ASN CA C 56.734 0.323 1 947 95 95 ASN HA H 4.516 0.015 1 948 95 95 ASN CB C 36.747 0.184 1 949 95 95 ASN HB2 H 3.073 0.012 2 950 95 95 ASN HB3 H 2.862 0.023 2 951 95 95 ASN CG C 177.805 0.088 1 952 95 95 ASN ND2 N 115.089 0.177 1 953 95 95 ASN HD21 H 7.712 0.003 1 954 95 95 ASN HD22 H 6.806 0.008 1 955 95 95 ASN C C 174.131 0.001 1 956 96 96 SER N N 117.711 0.079 1 957 96 96 SER H H 8.187 0.009 1 958 96 96 SER CA C 59.406 0.081 1 959 96 96 SER HA H 5.019 0.008 1 960 96 96 SER CB C 64.143 0.031 1 961 96 96 SER HB2 H 4.313 0.010 2 962 96 96 SER HB3 H 3.747 0.013 2 963 96 96 SER C C 173.332 0.001 1 964 97 97 GLU N N 114.740 0.138 1 965 97 97 GLU H H 8.428 0.006 1 966 97 97 GLU CA C 55.127 0.079 1 967 97 97 GLU HA H 5.386 0.017 1 968 97 97 GLU CB C 32.291 0.022 1 969 97 97 GLU HB2 H 2.082 0.017 1 970 97 97 GLU C C 176.831 0.001 1 971 98 98 ILE N N 117.333 0.063 1 972 98 98 ILE H H 9.367 0.008 1 973 98 98 ILE CA C 59.686 0.149 1 974 98 98 ILE HA H 5.048 0.020 1 975 98 98 ILE CB C 41.762 0.125 1 976 98 98 ILE HB H 2.039 0.019 1 977 98 98 ILE CG2 C 18.072 0.121 1 978 98 98 ILE HG2 H 1.036 0.016 1 979 98 98 ILE CD1 C 13.683 0.091 1 980 98 98 ILE HD1 H 0.429 0.010 1 981 98 98 ILE C C 173.140 0.001 1 982 99 99 MET N N 122.302 0.079 1 983 99 99 MET H H 9.315 0.005 1 984 99 99 MET CA C 53.499 0.200 1 985 99 99 MET HA H 4.814 0.014 1 986 99 99 MET CB C 34.913 0.035 1 987 99 99 MET CG C 32.050 0.016 1 988 99 99 MET HG2 H 1.891 0.001 1 989 99 99 MET HG3 H 1.562 0.010 1 990 99 99 MET CE C 18.020 0.037 1 991 99 99 MET HE H 1.796 0.005 1 992 99 99 MET C C 175.070 0.331 1 993 100 100 ILE N N 125.309 0.147 1 994 100 100 ILE H H 9.277 0.006 1 995 100 100 ILE CA C 60.272 0.081 1 996 100 100 ILE HA H 4.206 0.014 1 997 100 100 ILE CB C 38.688 0.117 1 998 100 100 ILE HB H 1.884 0.009 1 999 100 100 ILE CG1 C 27.419 0.107 1 1000 100 100 ILE HG12 H 1.454 0.002 2 1001 100 100 ILE HG13 H 1.116 0.007 2 1002 100 100 ILE CG2 C 20.193 0.022 1 1003 100 100 ILE HG2 H 0.971 0.009 1 1004 100 100 ILE CD1 C 14.035 0.076 1 1005 100 100 ILE HD1 H 0.502 0.006 1 1006 100 100 ILE C C 174.144 0.063 1 1007 101 101 HIS N N 121.214 0.068 1 1008 101 101 HIS H H 8.451 0.009 1 1009 101 101 HIS CA C 55.292 0.108 1 1010 101 101 HIS HA H 5.285 0.013 1 1011 101 101 HIS CB C 30.500 0.111 1 1012 101 101 HIS HB2 H 3.230 0.016 2 1013 101 101 HIS HB3 H 3.109 0.222 2 1014 101 101 HIS HD2 H 6.569 0.040 1 1015 101 101 HIS HE1 H 7.774 0.001 1 1016 101 101 HIS C C 176.131 0.001 1 1017 102 102 SER N N 109.824 0.114 1 1018 102 102 SER H H 7.490 0.006 1 1019 102 102 SER CA C 56.022 0.068 1 1020 102 102 SER HA H 5.645 0.014 1 1021 102 102 SER CB C 64.560 0.040 1 1022 102 102 SER HB2 H 4.130 0.018 2 1023 102 102 SER HB3 H 3.627 0.010 2 1024 102 102 SER C C 174.420 0.001 1 1025 103 103 PHE N N 124.140 0.100 1 1026 103 103 PHE H H 8.913 0.007 1 1027 103 103 PHE CA C 56.045 0.044 1 1028 103 103 PHE HA H 5.857 0.009 1 1029 103 103 PHE CB C 41.608 0.163 1 1030 103 103 PHE HB2 H 2.947 0.008 2 1031 103 103 PHE HB3 H 2.819 0.018 2 1032 103 103 PHE HD1 H 6.805 0.008 3 1033 103 103 PHE HD2 H 6.805 0.008 3 1034 103 103 PHE HE1 H 6.868 0.003 3 1035 103 103 PHE HE2 H 6.868 0.003 3 1036 103 103 PHE C C 172.278 0.001 1 1037 104 104 THR N N 119.968 0.079 1 1038 104 104 THR H H 9.884 0.010 1 1039 104 104 THR CA C 61.123 0.094 1 1040 104 104 THR HA H 5.245 0.016 1 1041 104 104 THR CB C 72.633 0.219 1 1042 104 104 THR HB H 3.747 0.012 1 1043 104 104 THR CG2 C 21.227 0.114 1 1044 104 104 THR C C 173.255 0.001 1 1045 105 105 ILE N N 125.819 0.171 1 1046 105 105 ILE H H 8.532 0.010 1 1047 105 105 ILE CA C 61.833 0.051 1 1048 105 105 ILE HA H 3.991 0.007 1 1049 105 105 ILE CB C 37.396 0.076 1 1050 105 105 ILE HB H 2.189 0.012 1 1051 105 105 ILE HG12 H 1.866 0.015 2 1052 105 105 ILE HG13 H 1.552 0.010 2 1053 105 105 ILE CG2 C 19.031 0.032 1 1054 105 105 ILE HG2 H 0.722 0.009 1 1055 105 105 ILE CD1 C 12.747 0.063 1 1056 105 105 ILE HD1 H 0.948 0.009 1 1057 106 106 ARG N N 125.356 0.099 1 1058 106 106 ARG H H 8.261 0.009 1 1059 106 106 ARG CA C 52.349 0.026 1 1060 106 106 ARG HA H 4.800 0.021 1 1061 106 106 ARG CB C 32.273 0.102 1 1062 106 106 ARG HB2 H 1.865 0.014 2 1063 106 106 ARG HB3 H 1.865 0.014 2 1064 106 106 ARG C C 174.254 0.063 1 1065 107 107 PHE N N 118.170 0.105 1 1066 107 107 PHE H H 8.596 0.006 1 1067 107 107 PHE CA C 57.603 0.088 1 1068 107 107 PHE HA H 5.141 0.010 1 1069 107 107 PHE CB C 41.807 0.054 1 1070 107 107 PHE HB2 H 2.817 0.021 2 1071 107 107 PHE HB3 H 2.672 0.013 2 1072 107 107 PHE HD1 H 6.859 0.014 3 1073 107 107 PHE HD2 H 6.859 0.014 3 1074 107 107 PHE HE1 H 6.812 0.001 3 1075 107 107 PHE HE2 H 6.812 0.001 3 1076 107 107 PHE C C 174.874 0.001 1 1077 108 108 TYR N N 125.093 0.130 1 1078 108 108 TYR H H 9.277 0.006 1 1079 108 108 TYR CA C 53.806 0.240 1 1080 108 108 TYR HA H 5.328 0.013 1 1081 108 108 TYR CB C 42.356 0.125 1 1082 108 108 TYR HB2 H 3.299 0.019 2 1083 108 108 TYR HB3 H 2.888 0.010 2 1084 108 108 TYR HD1 H 6.829 0.010 3 1085 108 108 TYR HD2 H 6.829 0.010 3 1086 108 108 TYR HE1 H 6.395 0.009 3 1087 108 108 TYR HE2 H 6.395 0.009 3 1088 108 108 TYR C C 175.557 0.001 1 1089 109 109 ASN N N 117.067 0.049 1 1090 109 109 ASN H H 8.773 0.006 1 1091 109 109 ASN CA C 50.686 0.093 1 1092 109 109 ASN HA H 5.313 0.012 1 1093 109 109 ASN CB C 40.575 0.016 1 1094 109 109 ASN HB2 H 3.483 0.008 2 1095 109 109 ASN HB3 H 2.397 0.012 2 1096 109 109 ASN C C 175.962 0.088 1 1097 110 110 ASP N N 116.017 0.088 1 1098 110 110 ASP H H 8.169 0.013 1 1099 110 110 ASP CA C 58.806 0.066 1 1100 110 110 ASP HA H 4.321 0.011 1 1101 110 110 ASP CB C 42.492 0.124 1 1102 110 110 ASP HB2 H 2.796 0.009 2 1103 110 110 ASP HB3 H 2.796 0.009 2 1104 110 110 ASP C C 178.273 0.063 1 1105 111 111 ASP N N 121.890 0.075 1 1106 111 111 ASP H H 8.674 0.007 1 1107 111 111 ASP CA C 57.856 0.056 1 1108 111 111 ASP HA H 4.325 0.008 1 1109 111 111 ASP CB C 40.560 0.077 1 1110 111 111 ASP HB2 H 2.627 0.001 2 1111 111 111 ASP HB3 H 2.569 0.019 2 1112 111 111 ASP C C 179.452 0.001 1 1113 112 112 GLN N N 120.606 0.075 1 1114 112 112 GLN H H 8.647 0.007 1 1115 112 112 GLN CA C 58.424 0.048 1 1116 112 112 GLN HA H 3.910 0.010 1 1117 112 112 GLN CB C 28.813 0.075 1 1118 112 112 GLN HB2 H 2.207 0.012 2 1119 112 112 GLN C C 179.696 0.001 1 1120 113 113 VAL N N 119.689 0.075 1 1121 113 113 VAL H H 8.504 0.005 1 1122 113 113 VAL CA C 67.379 0.053 1 1123 113 113 VAL HA H 3.885 0.007 1 1124 113 113 VAL CB C 31.859 0.089 1 1125 113 113 VAL HB H 2.112 0.008 1 1126 113 113 VAL CG1 C 24.007 0.070 2 1127 113 113 VAL HG1 H 0.776 0.007 2 1128 113 113 VAL CG2 C 21.588 0.036 2 1129 113 113 VAL HG2 H 0.557 0.007 2 1130 113 113 VAL C C 177.387 0.001 1 1131 114 114 GLN N N 118.881 0.100 1 1132 114 114 GLN H H 8.087 0.003 1 1133 114 114 GLN CA C 59.225 0.072 1 1134 114 114 GLN HA H 4.015 0.011 1 1135 114 114 GLN CB C 28.318 0.146 1 1136 114 114 GLN HB2 H 2.073 0.011 2 1137 114 114 GLN HB3 H 2.073 0.011 2 1138 114 114 GLN CG C 33.855 0.063 1 1139 114 114 GLN HG2 H 2.303 0.021 2 1140 114 114 GLN HG3 H 2.303 0.021 2 1141 114 114 GLN NE2 N 111.126 0.173 1 1142 114 114 GLN HE21 H 7.402 0.002 1 1143 114 114 GLN HE22 H 6.797 0.002 1 1144 114 114 GLN C C 178.906 0.001 1 1145 115 115 GLY N N 103.524 0.129 1 1146 115 115 GLY H H 7.904 0.006 1 1147 115 115 GLY CA C 46.456 0.054 1 1148 115 115 GLY HA2 H 3.885 0.001 2 1149 115 115 GLY HA3 H 3.773 0.022 2 1150 115 115 GLY C C 174.682 0.063 1 1151 116 116 PHE N N 120.278 0.083 1 1152 116 116 PHE H H 7.787 0.007 1 1153 116 116 PHE CA C 58.389 0.205 1 1154 116 116 PHE HA H 4.514 0.011 1 1155 116 116 PHE CB C 41.269 0.058 1 1156 116 116 PHE HB2 H 2.938 0.015 2 1157 116 116 PHE HB3 H 2.569 0.013 2 1158 116 116 PHE HD1 H 6.573 0.017 3 1159 116 116 PHE HD2 H 6.573 0.017 3 1160 116 116 PHE HE1 H 6.710 0.011 3 1161 116 116 PHE HE2 H 6.710 0.011 3 1162 116 116 PHE C C 175.994 0.001 1 1163 117 117 PHE N N 116.271 0.079 1 1164 117 117 PHE H H 8.148 0.007 1 1165 117 117 PHE CA C 56.346 0.044 1 1166 117 117 PHE HA H 3.895 0.006 1 1167 117 117 PHE CB C 36.393 0.046 1 1168 117 117 PHE HD1 H 6.788 0.006 3 1169 117 117 PHE HD2 H 6.788 0.006 3 1170 117 117 PHE HE1 H 7.034 0.003 3 1171 117 117 PHE HE2 H 7.034 0.003 3 1172 117 117 PHE C C 175.067 0.063 1 1173 118 118 ASP N N 118.098 0.093 1 1174 118 118 ASP H H 7.805 0.007 1 1175 118 118 ASP CA C 55.379 0.031 1 1176 118 118 ASP HA H 4.325 0.007 1 1177 118 118 ASP CB C 41.251 0.072 1 1178 118 118 ASP HB2 H 3.102 0.008 2 1179 118 118 ASP HB3 H 2.420 0.014 2 1180 118 118 ASP C C 175.904 0.063 1 1181 119 119 GLY N N 104.685 0.127 1 1182 119 119 GLY H H 8.508 0.008 1 1183 119 119 GLY CA C 45.425 0.035 1 1184 119 119 GLY HA2 H 4.168 0.012 2 1185 119 119 GLY HA3 H 3.577 0.008 2 1186 119 119 GLY C C 174.393 0.063 1 1187 120 120 LEU N N 123.670 0.039 1 1188 120 120 LEU H H 6.947 0.003 1 1189 120 120 LEU CA C 56.585 0.163 1 1190 120 120 LEU HA H 3.835 0.011 1 1191 120 120 LEU CB C 42.454 0.078 1 1192 120 120 LEU HB2 H 1.456 0.021 2 1193 120 120 LEU HB3 H 1.289 0.011 2 1194 120 120 LEU CG C 27.417 0.016 1 1195 120 120 LEU HG H 0.371 0.006 1 1196 120 120 LEU CD1 C 22.920 0.043 2 1197 120 120 LEU HD1 H 0.561 0.011 2 1198 120 120 LEU CD2 C 26.649 0.071 2 1199 120 120 LEU HD2 H 0.543 0.006 2 1200 120 120 LEU C C 173.981 0.063 1 1201 121 121 LYS N N 123.503 0.068 1 1202 121 121 LYS H H 7.725 0.009 1 1203 121 121 LYS CA C 54.862 0.074 1 1204 121 121 LYS HA H 4.203 0.013 1 1205 121 121 LYS CB C 35.691 0.090 1 1206 121 121 LYS HB2 H 1.662 0.011 2 1207 121 121 LYS HB3 H 1.472 0.018 2 1208 121 121 LYS CG C 24.217 0.046 1 1209 121 121 LYS HG2 H 1.264 0.015 2 1210 121 121 LYS HG3 H 1.264 0.015 2 1211 121 121 LYS CD C 29.599 0.001 1 1212 121 121 LYS HD2 H 1.942 0.002 2 1213 121 121 LYS HD3 H 1.942 0.002 2 1214 121 121 LYS CE C 41.996 0.016 1 1215 121 121 LYS HE2 H 2.928 0.002 2 1216 121 121 LYS HE3 H 2.928 0.002 2 1217 121 121 LYS C C 175.453 0.063 1 1218 122 122 PHE N N 122.355 0.059 1 1219 122 122 PHE H H 9.129 0.008 1 1220 122 122 PHE CA C 57.830 0.124 1 1221 122 122 PHE HA H 4.535 0.009 1 1222 122 122 PHE CB C 41.132 0.074 1 1223 122 122 PHE HB2 H 3.137 0.015 2 1224 122 122 PHE HB3 H 2.731 0.005 2 1225 122 122 PHE HD1 H 6.756 0.005 3 1226 122 122 PHE HD2 H 6.756 0.005 3 1227 122 122 PHE HE1 H 6.244 0.004 3 1228 122 122 PHE HE2 H 6.244 0.004 3 1229 122 122 PHE HZ H 5.836 0.005 1 1230 122 122 PHE C C 175.741 0.001 1 1231 123 123 LYS N N 118.336 0.109 1 1232 123 123 LYS H H 8.042 0.007 1 1233 123 123 LYS CA C 55.293 0.048 1 1234 123 123 LYS HA H 4.499 0.012 1 1235 123 123 LYS CB C 34.265 0.079 1 1236 123 123 LYS HB2 H 1.734 0.001 2 1237 123 123 LYS HB3 H 1.734 0.001 2 1238 123 123 LYS CG C 24.424 0.001 1 1239 123 123 LYS HG2 H 1.403 0.009 2 1240 123 123 LYS HG3 H 1.403 0.009 2 1241 123 123 LYS CD C 29.387 0.031 1 1242 123 123 LYS HD2 H 1.748 0.011 2 1243 123 123 LYS HD3 H 1.748 0.011 2 1244 123 123 LYS CE C 42.093 0.001 1 1245 123 123 LYS HE2 H 3.076 0.008 2 1246 123 123 LYS HE3 H 3.076 0.008 2 1247 123 123 LYS C C 175.880 0.063 1 1248 124 124 GLN N N 119.501 0.044 1 1249 124 124 GLN H H 8.367 0.010 1 1250 124 124 GLN CA C 56.912 0.092 1 1251 124 124 GLN HA H 4.160 0.013 1 1252 124 124 GLN CB C 29.320 0.084 1 1253 124 124 GLN HB2 H 2.031 0.036 2 1254 124 124 GLN HB3 H 1.986 0.044 2 1255 124 124 GLN CG C 33.826 0.016 1 1256 124 124 GLN HG2 H 2.325 0.007 2 1257 124 124 GLN HG3 H 2.325 0.007 2 1258 124 124 GLN NE2 N 112.331 0.001 1 1259 124 124 GLN HE21 H 7.533 0.002 1 1260 124 124 GLN HE22 H 6.798 0.001 1 1261 124 124 GLN C C 175.938 0.063 1 1262 125 125 LYS N N 120.963 0.082 1 1263 125 125 LYS H H 8.059 0.004 1 1264 125 125 LYS CA C 55.439 0.044 1 1265 125 125 LYS HA H 4.375 0.008 1 1266 125 125 LYS CB C 33.321 0.056 1 1267 125 125 LYS HB2 H 1.750 0.021 2 1268 125 125 LYS HB3 H 1.656 0.003 2 1269 125 125 LYS CE C 42.036 0.001 1 1270 125 125 LYS HE2 H 2.943 0.012 2 1271 125 125 LYS HE3 H 2.943 0.012 2 1272 125 125 LYS C C 175.139 0.063 1 1273 126 126 ALA N N 127.225 0.063 1 1274 126 126 ALA H H 8.372 0.007 1 1275 126 126 ALA CA C 52.673 0.102 1 1276 126 126 ALA HA H 4.194 0.008 1 1277 126 126 ALA CB C 19.891 0.069 1 1278 126 126 ALA HB H 1.378 0.008 1 1279 126 126 ALA C C 177.539 0.063 1 1280 127 127 SER N N 116.398 0.031 1 1281 127 127 SER H H 9.052 0.008 1 1282 127 127 SER CA C 56.942 0.123 1 1283 127 127 SER HA H 4.724 0.020 1 1284 127 127 SER CB C 64.787 0.036 1 1285 127 127 SER HB2 H 3.978 0.015 2 1286 127 127 SER HB3 H 3.853 0.009 2 1287 127 127 SER C C 175.191 0.001 1 1288 128 128 LEU N N 124.301 0.102 1 1289 128 128 LEU H H 8.681 0.008 1 1290 128 128 LEU CA C 55.659 0.047 1 1291 128 128 LEU HA H 4.322 0.009 1 1292 128 128 LEU CB C 42.064 0.123 1 1293 128 128 LEU HB2 H 1.653 0.017 2 1294 128 128 LEU HB3 H 1.611 0.001 2 1295 128 128 LEU HG H 1.648 0.001 1 1296 128 128 LEU CD1 C 25.102 0.039 2 1297 128 128 LEU HD1 H 0.891 0.014 2 1298 128 128 LEU CD2 C 23.248 0.031 2 1299 128 128 LEU HD2 H 0.838 0.006 2 1300 128 128 LEU C C 177.355 0.001 1 1301 129 129 PHE N N 122.127 0.071 1 1302 129 129 PHE H H 8.097 0.007 1 1303 129 129 PHE CA C 56.034 0.101 1 1304 129 129 PHE HA H 4.634 0.013 1 1305 129 129 PHE CB C 39.658 0.001 1 1306 129 129 PHE HB2 H 3.069 0.003 2 1307 129 129 PHE HB3 H 2.900 0.001 2 1308 129 129 PHE HD1 H 7.062 0.002 3 1309 129 129 PHE HD2 H 7.062 0.002 3 1310 129 129 PHE HE1 H 7.219 0.003 3 1311 129 129 PHE HE2 H 7.219 0.003 3 1312 129 129 PHE C C 174.618 0.001 1 1313 130 130 PRO CA C 61.806 0.031 1 1314 130 130 PRO HA H 4.172 0.008 1 1315 130 130 PRO CB C 28.795 0.001 1 1316 130 130 PRO HG2 H 1.831 0.009 1 1317 130 130 PRO HG3 H 1.716 0.010 1 1318 130 130 PRO CD C 50.365 0.164 1 1319 130 130 PRO HD2 H 3.696 0.023 1 1320 130 130 PRO HD3 H 2.731 0.010 1 1321 130 130 PRO C C 174.215 0.001 1 1322 131 131 GLY N N 109.437 0.063 1 1323 131 131 GLY H H 7.403 0.010 1 1324 131 131 GLY CA C 44.999 0.107 1 1325 131 131 GLY HA2 H 3.449 0.012 2 1326 131 131 GLY HA3 H 3.938 0.013 2 1327 131 131 GLY C C 174.104 0.001 1 1328 132 132 TYR N N 119.917 0.044 1 1329 132 132 TYR H H 8.612 0.005 1 1330 132 132 TYR CA C 57.720 0.145 1 1331 132 132 TYR HA H 3.857 0.015 1 1332 132 132 TYR CB C 37.701 0.110 1 1333 132 132 TYR HB2 H 2.504 0.015 2 1334 132 132 TYR HB3 H 2.497 0.020 2 1335 132 132 TYR HD1 H 6.001 0.005 3 1336 132 132 TYR HD2 H 6.001 0.005 3 1337 132 132 TYR HE1 H 6.230 0.008 3 1338 132 132 TYR HE2 H 6.230 0.008 3 1339 132 132 TYR C C 172.737 0.063 1 1340 133 133 LEU N N 129.259 0.301 1 1341 133 133 LEU H H 7.523 0.008 1 1342 133 133 LEU CA C 56.784 0.123 1 1343 133 133 LEU HA H 3.982 0.011 1 1344 133 133 LEU CB C 43.336 0.134 1 1345 133 133 LEU HB2 H 1.568 0.006 2 1346 133 133 LEU CD1 C 28.351 0.113 2 1347 133 133 LEU HD1 H 0.698 0.006 2 1348 133 133 LEU C C 174.816 0.088 1 1349 134 134 VAL N N 131.639 0.144 1 1350 134 134 VAL H H 9.056 0.009 1 1351 134 134 VAL CA C 60.246 0.090 1 1352 134 134 VAL HA H 4.232 0.014 1 1353 134 134 VAL CB C 35.669 0.109 1 1354 134 134 VAL HB H 1.210 0.014 1 1355 134 134 VAL CG1 C 21.447 0.049 2 1356 134 134 VAL HG1 H 0.629 0.013 2 1357 134 134 VAL CG2 C 20.600 0.105 2 1358 134 134 VAL HG2 H 0.395 0.008 2 1359 134 134 VAL C C 174.266 0.063 1 1360 135 135 LEU N N 123.336 0.136 1 1361 135 135 LEU H H 7.926 0.008 1 1362 135 135 LEU CA C 53.949 0.093 1 1363 135 135 LEU HA H 4.313 0.018 1 1364 135 135 LEU CB C 42.407 0.156 1 1365 135 135 LEU HB2 H 1.629 0.017 2 1366 135 135 LEU HB3 H 0.703 0.011 2 1367 135 135 LEU CG C 26.416 0.100 1 1368 135 135 LEU HG H 1.373 0.012 1 1369 135 135 LEU CD1 C 23.085 0.041 2 1370 135 135 LEU HD1 H 0.301 0.008 2 1371 135 135 LEU CD2 C 25.112 0.064 2 1372 135 135 LEU HD2 H 0.181 0.024 2 1373 135 135 LEU C C 174.375 0.063 1 1374 136 136 GLU N N 126.077 0.102 1 1375 136 136 GLU H H 8.955 0.006 1 1376 136 136 GLU CA C 54.631 0.077 1 1377 136 136 GLU HA H 3.589 0.019 1 1378 136 136 GLU CB C 29.067 0.001 1 1379 136 136 GLU C C 175.125 0.063 1 1380 137 137 ILE N N 127.139 0.112 1 1381 137 137 ILE H H 9.233 0.007 1 1382 137 137 ILE CA C 61.890 0.123 1 1383 137 137 ILE HA H 3.878 0.006 1 1384 137 137 ILE CB C 39.154 0.086 1 1385 137 137 ILE HB H 1.434 0.017 1 1386 137 137 ILE CG1 C 27.218 0.182 1 1387 137 137 ILE HG12 H 0.629 0.011 2 1388 137 137 ILE HG13 H 1.326 0.006 2 1389 137 137 ILE CG2 C 19.137 0.104 1 1390 137 137 ILE HG2 H 0.779 0.009 1 1391 137 137 ILE CD1 C 13.581 0.063 1 1392 137 137 ILE HD1 H 0.273 0.007 1 1393 137 137 ILE C C 173.920 0.001 1 1394 138 138 ASN N N 121.652 0.056 1 1395 138 138 ASN H H 8.336 0.011 1 1396 138 138 ASN CA C 53.784 0.055 1 1397 138 138 ASN HA H 5.066 0.012 1 1398 138 138 ASN CB C 40.517 0.104 1 1399 138 138 ASN HB2 H 2.882 0.014 2 1400 138 138 ASN HB3 H 2.388 0.004 2 1401 138 138 ASN C C 176.235 0.001 1 1402 139 139 ASP N N 117.627 0.056 1 1403 139 139 ASP H H 7.419 0.003 1 1404 139 139 ASP CA C 54.871 0.048 1 1405 139 139 ASP HA H 5.294 0.007 1 1406 139 139 ASP CB C 43.742 0.126 1 1407 139 139 ASP HB2 H 2.912 0.008 2 1408 139 139 ASP HB3 H 2.627 0.003 2 1409 139 139 ASP C C 174.978 0.063 1 1410 140 140 PHE N N 127.502 0.118 1 1411 140 140 PHE H H 9.686 0.007 1 1412 140 140 PHE CA C 56.574 0.069 1 1413 140 140 PHE HA H 5.586 0.012 1 1414 140 140 PHE CB C 41.721 0.139 1 1415 140 140 PHE HB2 H 3.201 0.004 2 1416 140 140 PHE HB3 H 3.045 0.004 2 1417 140 140 PHE HD1 H 6.947 0.005 3 1418 140 140 PHE HD2 H 6.947 0.005 3 1419 140 140 PHE HE1 H 6.451 0.001 3 1420 140 140 PHE HE2 H 6.451 0.001 3 1421 140 140 PHE HZ H 6.239 0.002 1 1422 140 140 PHE C C 171.451 0.088 1 1423 141 141 SER N N 113.790 0.098 1 1424 141 141 SER H H 9.204 0.009 1 1425 141 141 SER CA C 57.350 0.135 1 1426 141 141 SER HA H 4.809 0.016 1 1427 141 141 SER CB C 65.995 0.044 1 1428 141 141 SER HB2 H 4.085 0.011 2 1429 141 141 SER HB3 H 3.842 0.010 2 1430 141 141 SER C C 173.974 0.063 1 1431 142 142 MET N N 119.734 0.063 1 1432 142 142 MET H H 9.171 0.006 1 1433 142 142 MET CA C 54.945 0.081 1 1434 142 142 MET HA H 4.956 0.021 1 1435 142 142 MET CB C 29.318 0.011 1 1436 142 142 MET CG C 30.569 0.022 1 1437 142 142 MET HG2 H 2.543 0.012 1 1438 142 142 MET HG3 H 2.365 0.013 1 1439 142 142 MET CE C 14.316 0.042 1 1440 142 142 MET HE H 2.199 0.006 1 1441 142 142 MET C C 176.373 0.001 1 1442 143 143 PHE N N 124.439 0.036 1 1443 143 143 PHE H H 9.087 0.011 1 1444 143 143 PHE CA C 59.126 0.038 1 1445 143 143 PHE HA H 4.788 0.014 1 1446 143 143 PHE CB C 41.674 0.132 1 1447 143 143 PHE HB2 H 2.922 0.014 2 1448 143 143 PHE HB3 H 2.582 0.014 2 1449 143 143 PHE HD1 H 7.289 0.006 3 1450 143 143 PHE HD2 H 7.289 0.006 3 1451 143 143 PHE HE1 H 7.146 0.001 3 1452 143 143 PHE HE2 H 7.146 0.001 3 1453 143 143 PHE C C 174.663 0.001 1 1454 144 144 ASN N N 117.384 0.068 1 1455 144 144 ASN H H 8.442 0.009 1 1456 144 144 ASN CA C 52.772 0.191 1 1457 144 144 ASN HA H 4.720 0.020 1 1458 144 144 ASN CB C 40.581 0.261 1 1459 144 144 ASN HB2 H 3.053 0.014 2 1460 144 144 ASN HB3 H 2.568 0.010 2 1461 144 144 ASN ND2 N 111.010 0.075 1 1462 144 144 ASN HD21 H 7.542 0.002 1 1463 144 144 ASN HD22 H 7.019 0.006 1 1464 144 144 ASN C C 174.510 0.063 1 1465 145 145 ARG N N 121.853 0.088 1 1466 145 145 ARG H H 8.680 0.006 1 1467 146 146 ASP N N 121.403 0.044 1 1468 146 146 ASP H H 8.184 0.005 1 1469 146 146 ASP CA C 55.178 0.001 1 1470 146 146 ASP HA H 4.359 0.009 1 1471 146 146 ASP CB C 40.405 0.165 1 1472 146 146 ASP HB2 H 2.613 0.018 2 1473 146 146 ASP HB3 H 2.483 0.069 2 1474 146 146 ASP C C 175.117 0.001 1 1475 147 147 GLN N N 122.109 0.086 1 1476 147 147 GLN H H 8.390 0.006 1 1477 147 147 GLN CA C 55.060 0.022 1 1478 147 147 GLN HA H 4.171 0.014 1 1479 147 147 GLN CG C 33.790 0.001 1 1480 147 147 GLN HG2 H 2.059 0.001 1 1481 147 147 GLN HG3 H 2.059 0.001 1 1482 147 147 GLN C C 175.164 0.063 1 1483 148 148 LEU N N 123.515 0.063 1 1484 148 148 LEU H H 7.693 0.022 1 1485 148 148 LEU CA C 54.168 0.080 1 1486 148 148 LEU HA H 4.418 0.016 1 1487 148 148 LEU CB C 42.863 0.136 1 1488 148 148 LEU HB2 H 1.463 0.025 2 1489 148 148 LEU HB3 H 1.413 0.045 2 1490 148 148 LEU HG H 1.439 0.002 1 1491 148 148 LEU CD1 C 25.214 0.059 2 1492 148 148 LEU HD1 H 0.861 0.010 2 1493 148 148 LEU CD2 C 23.597 0.130 2 1494 148 148 LEU HD2 H 0.788 0.012 2 1495 148 148 LEU C C 176.686 0.001 1 1496 149 149 ILE N N 125.103 0.001 1 1497 149 149 ILE H H 8.516 0.008 1 1498 149 149 ILE CA C 61.074 0.078 1 1499 149 149 ILE HA H 3.905 0.007 1 1500 149 149 ILE CB C 38.413 0.078 1 1501 149 149 ILE HB H 1.706 0.009 1 1502 149 149 ILE CG1 C 28.146 0.053 1 1503 149 149 ILE HG12 H 1.453 0.009 2 1504 149 149 ILE HG13 H 1.117 0.008 2 1505 149 149 ILE CG2 C 17.565 0.030 1 1506 149 149 ILE HG2 H 0.800 0.005 1 1507 149 149 ILE CD1 C 12.945 0.045 1 1508 149 149 ILE HD1 H 0.794 0.008 1 1509 149 149 ILE C C 176.577 0.063 1 1510 150 150 LEU N N 128.428 0.090 1 1511 150 150 LEU H H 8.925 0.007 1 1512 150 150 LEU CA C 54.255 0.079 1 1513 150 150 LEU HA H 4.417 0.012 1 1514 150 150 LEU CB C 42.519 0.148 1 1515 150 150 LEU HB2 H 1.613 0.013 2 1516 150 150 LEU HB3 H 1.460 0.008 2 1517 150 150 LEU CG C 27.028 0.080 1 1518 150 150 LEU HG H 1.536 0.006 1 1519 150 150 LEU CD1 C 25.274 0.048 2 1520 150 150 LEU HD1 H 0.828 0.003 2 1521 150 150 LEU HD2 H 0.772 0.006 2 1522 150 150 LEU C C 178.385 0.088 1 1523 151 151 SER N N 121.752 0.044 1 1524 151 151 SER H H 8.951 0.004 1 1525 151 151 SER CA C 60.503 0.031 1 1526 151 151 SER HA H 4.127 0.016 1 1527 151 151 SER CB C 62.925 0.162 1 1528 151 151 SER HB2 H 3.854 0.011 2 1529 151 151 SER HB3 H 3.854 0.011 2 1530 151 151 SER C C 174.538 0.001 1 1531 152 152 ASN N N 117.184 0.064 1 1532 152 152 ASN H H 8.290 0.006 1 1533 152 152 ASN CA C 52.207 0.099 1 1534 152 152 ASN HA H 4.842 0.009 1 1535 152 152 ASN CB C 37.175 0.066 1 1536 152 152 ASN HB2 H 2.917 0.015 2 1537 152 152 ASN HB3 H 2.706 0.148 2 1538 152 152 ASN ND2 N 111.715 0.067 1 1539 152 152 ASN HD21 H 7.425 0.004 1 1540 152 152 ASN HD22 H 6.738 0.003 1 1541 152 152 ASN C C 175.823 0.063 1 1542 153 153 ALA N N 122.168 0.104 1 1543 153 153 ALA H H 7.576 0.007 1 1544 153 153 ALA CA C 55.333 0.085 1 1545 153 153 ALA HA H 3.802 0.008 1 1546 153 153 ALA CB C 18.748 0.061 1 1547 153 153 ALA HB H 1.437 0.007 1 1548 153 153 ALA C C 178.923 0.063 1 1549 154 154 GLY N N 103.535 0.120 1 1550 154 154 GLY H H 8.672 0.005 1 1551 154 154 GLY CA C 45.660 0.056 1 1552 154 154 GLY HA2 H 3.981 0.009 2 1553 154 154 GLY HA3 H 3.789 0.011 2 1554 154 154 GLY C C 174.750 0.001 1 1555 155 155 THR N N 109.333 0.061 1 1556 155 155 THR H H 7.623 0.006 1 1557 155 155 THR CA C 61.364 0.051 1 1558 155 155 THR HA H 4.389 0.013 1 1559 155 155 THR CB C 69.676 0.057 1 1560 155 155 THR HB H 4.336 0.014 1 1561 155 155 THR CG2 C 21.679 0.082 1 1562 155 155 THR C C 174.577 0.088 1 1563 156 156 ILE N N 123.733 0.037 1 1564 156 156 ILE H H 7.279 0.002 1 1565 156 156 ILE CA C 61.778 0.058 1 1566 156 156 ILE HA H 3.967 0.008 1 1567 156 156 ILE CB C 37.944 0.096 1 1568 156 156 ILE HB H 1.541 0.008 1 1569 156 156 ILE CG1 C 27.772 0.098 1 1570 156 156 ILE HG12 H 1.390 0.011 2 1571 156 156 ILE HG13 H 0.824 0.011 2 1572 156 156 ILE CG2 C 16.956 0.023 1 1573 156 156 ILE HG2 H 0.526 0.009 1 1574 156 156 ILE CD1 C 13.627 0.088 1 1575 156 156 ILE HD1 H 0.509 0.015 1 1576 156 156 ILE C C 175.135 0.063 1 1577 157 157 GLU N N 126.739 0.085 1 1578 157 157 GLU H H 8.770 0.008 1 1579 157 157 GLU CA C 54.941 0.031 1 1580 157 157 GLU HA H 4.531 0.014 1 1581 157 157 GLU CB C 32.167 0.107 1 1582 157 157 GLU HB2 H 2.298 0.009 2 1583 157 157 GLU HB3 H 1.992 0.007 2 1584 157 157 GLU CG C 36.312 0.042 1 1585 157 157 GLU HG2 H 2.452 0.012 2 1586 157 157 GLU HG3 H 2.298 0.006 2 1587 157 157 GLU C C 178.152 0.063 1 1588 158 158 PHE N N 118.093 0.086 1 1589 158 158 PHE H H 9.177 0.005 1 1590 158 158 PHE CA C 59.596 0.079 1 1591 158 158 PHE HA H 4.301 0.010 1 1592 158 158 PHE CB C 40.490 0.139 1 1593 158 158 PHE HB2 H 3.044 0.010 2 1594 158 158 PHE HB3 H 2.447 0.011 2 1595 158 158 PHE HD1 H 7.223 0.008 3 1596 158 158 PHE HD2 H 7.223 0.008 3 1597 158 158 PHE HE1 H 7.339 0.001 3 1598 158 158 PHE HE2 H 7.339 0.001 3 1599 158 158 PHE C C 178.079 0.088 1 1600 159 159 LEU N N 121.161 0.120 1 1601 159 159 LEU H H 8.780 0.008 1 1602 159 159 LEU CA C 56.021 0.100 1 1603 159 159 LEU HA H 3.364 0.013 1 1604 159 159 LEU CB C 43.152 0.187 1 1605 159 159 LEU HB2 H 0.910 0.016 2 1606 159 159 LEU HB3 H 0.805 0.050 2 1607 159 159 LEU CG C 26.537 0.097 1 1608 159 159 LEU HG H 1.394 0.011 1 1609 159 159 LEU CD1 C 27.399 0.019 2 1610 159 159 LEU HD1 H 0.642 0.005 2 1611 159 159 LEU CD2 C 23.052 0.014 2 1612 159 159 LEU HD2 H 0.368 0.009 2 1613 159 159 LEU C C 175.556 0.001 1 1614 160 160 TYR N N 109.048 0.091 1 1615 160 160 TYR H H 5.419 0.006 1 1616 160 160 TYR CA C 55.550 0.071 1 1617 160 160 TYR HA H 3.042 0.009 1 1618 160 160 TYR CB C 36.978 0.127 1 1619 160 160 TYR HB2 H 2.870 0.024 2 1620 160 160 TYR HB3 H 2.191 0.011 2 1621 160 160 TYR HD1 H 7.226 0.013 3 1622 160 160 TYR HD2 H 7.226 0.013 3 1623 160 160 TYR C C 174.112 0.063 1 1624 161 161 GLY N N 100.222 0.099 1 1625 161 161 GLY H H 6.820 0.006 1 1626 161 161 GLY CA C 44.666 0.034 1 1627 161 161 GLY HA2 H 4.437 0.016 2 1628 161 161 GLY HA3 H 3.805 0.013 2 1629 161 161 GLY C C 175.384 0.001 1 1630 162 162 THR N N 113.380 0.066 1 1631 162 162 THR H H 7.674 0.004 1 1632 162 162 THR CA C 59.840 0.051 1 1633 162 162 THR HA H 4.727 0.014 1 1634 162 162 THR CB C 69.406 0.057 1 1635 162 162 THR HB H 4.520 0.007 1 1636 162 162 THR CG2 C 22.473 0.038 1 1637 162 162 THR C C 173.688 0.001 1 1638 163 163 PRO CA C 65.974 0.031 1 1639 163 163 PRO HA H 4.219 0.009 1 1640 163 163 PRO CB C 31.949 0.001 1 1641 163 163 PRO C C 179.962 0.063 1 1642 164 164 ARG N N 116.095 0.086 1 1643 164 164 ARG H H 8.536 0.006 1 1644 164 164 ARG CA C 59.147 0.018 1 1645 164 164 ARG HA H 4.052 0.018 1 1646 164 164 ARG CB C 29.853 0.001 1 1647 164 164 ARG HB2 H 1.931 0.004 2 1648 164 164 ARG HB3 H 1.737 0.005 2 1649 164 164 ARG HG2 H 1.394 0.003 2 1650 164 164 ARG HG3 H 0.926 0.022 2 1651 164 164 ARG CD C 43.292 0.031 1 1652 164 164 ARG HD2 H 3.093 0.009 2 1653 164 164 ARG HD3 H 3.093 0.009 2 1654 164 164 ARG NE N 84.642 0.099 1 1655 164 164 ARG HE H 7.493 0.006 1 1656 164 164 ARG CZ C 159.489 0.001 1 1657 164 164 ARG C C 178.520 0.063 1 1658 165 165 TYR N N 121.484 0.128 1 1659 165 165 TYR H H 7.757 0.008 1 1660 165 165 TYR CA C 62.469 0.105 1 1661 165 165 TYR HA H 4.036 0.009 1 1662 165 165 TYR CB C 39.804 0.049 1 1663 165 165 TYR HB2 H 3.329 0.013 2 1664 165 165 TYR HB3 H 2.756 0.005 2 1665 165 165 TYR HD1 H 7.106 0.003 3 1666 165 165 TYR HD2 H 7.106 0.003 3 1667 165 165 TYR HE1 H 6.541 0.002 3 1668 165 165 TYR HE2 H 6.541 0.002 3 1669 165 165 TYR C C 177.729 0.063 1 1670 166 166 ILE N N 120.312 0.117 1 1671 166 166 ILE H H 8.504 0.008 1 1672 166 166 ILE CA C 65.318 0.101 1 1673 166 166 ILE HA H 3.630 0.015 1 1674 166 166 ILE CB C 38.764 0.120 1 1675 166 166 ILE HB H 1.820 0.013 1 1676 166 166 ILE CG1 C 30.351 0.048 1 1677 166 166 ILE HG12 H 1.200 0.009 2 1678 166 166 ILE HG13 H 2.016 0.016 2 1679 166 166 ILE CG2 C 17.529 0.042 1 1680 166 166 ILE HG2 H 0.939 0.009 1 1681 166 166 ILE CD1 C 13.897 0.037 1 1682 166 166 ILE HD1 H 0.849 0.007 1 1683 166 166 ILE C C 178.518 0.001 1 1684 167 167 ALA N N 119.482 0.102 1 1685 167 167 ALA H H 7.992 0.006 1 1686 167 167 ALA CA C 54.462 0.036 1 1687 167 167 ALA HA H 4.065 0.014 1 1688 167 167 ALA CB C 18.544 0.069 1 1689 167 167 ALA HB H 1.372 0.006 1 1690 167 167 ALA C C 178.513 0.063 1 1691 168 168 ARG N N 115.635 0.047 1 1692 168 168 ARG H H 7.209 0.007 1 1693 168 168 ARG CA C 57.331 0.041 1 1694 168 168 ARG HA H 3.940 0.012 1 1695 168 168 ARG CB C 30.267 0.100 1 1696 168 168 ARG HB2 H 1.530 0.026 2 1697 168 168 ARG HB3 H 1.087 0.011 2 1698 168 168 ARG CG C 26.015 0.108 1 1699 168 168 ARG HG2 H 0.450 0.021 2 1700 168 168 ARG HG3 H 0.252 0.015 2 1701 168 168 ARG CD C 42.731 0.056 1 1702 168 168 ARG HD2 H 2.719 0.008 2 1703 168 168 ARG HD3 H 2.719 0.008 2 1704 168 168 ARG NE N 85.244 0.040 1 1705 168 168 ARG HE H 6.756 0.006 1 1706 168 168 ARG CZ C 159.445 0.001 1 1707 168 168 ARG C C 177.372 0.001 1 1708 169 169 PHE N N 113.207 0.053 1 1709 169 169 PHE H H 7.980 0.007 1 1710 169 169 PHE CA C 59.476 0.090 1 1711 169 169 PHE HA H 4.648 0.008 1 1712 169 169 PHE CB C 40.839 0.049 1 1713 169 169 PHE HB2 H 3.090 0.009 2 1714 169 169 PHE HB3 H 2.223 0.008 2 1715 169 169 PHE HD1 H 6.528 0.015 3 1716 169 169 PHE HD2 H 6.528 0.015 3 1717 169 169 PHE C C 175.825 0.063 1 1718 170 170 ILE N N 118.190 0.052 1 1719 170 170 ILE H H 7.753 0.004 1 1720 170 170 ILE CA C 61.047 0.038 1 1721 170 170 ILE HA H 4.299 0.008 1 1722 170 170 ILE CB C 37.841 0.181 1 1723 170 170 ILE HB H 2.282 0.009 1 1724 170 170 ILE HG12 H 1.614 0.004 2 1725 170 170 ILE HG13 H 1.453 0.004 2 1726 170 170 ILE CG2 C 17.440 0.061 1 1727 170 170 ILE HG2 H 0.851 0.011 1 1728 170 170 ILE CD1 C 11.607 0.042 1 1729 170 170 ILE HD1 H 0.908 0.008 1 1730 170 170 ILE C C 176.414 0.001 1 1731 171 171 GLU N N 121.756 0.076 1 1732 171 171 GLU H H 7.958 0.009 1 1733 171 171 GLU CA C 56.825 0.143 1 1734 171 171 GLU HA H 4.056 0.016 1 1735 171 171 GLU CB C 30.072 0.211 1 1736 171 171 GLU HB2 H 1.840 0.109 2 1737 171 171 GLU HB3 H 1.738 0.021 2 1738 171 171 GLU CG C 36.125 0.106 1 1739 171 171 GLU HG2 H 1.963 0.068 2 1740 171 171 GLU HG3 H 2.027 0.053 2 1741 171 171 GLU C C 176.104 0.063 1 1742 172 172 GLN N N 118.934 0.068 1 1743 172 172 GLN H H 7.781 0.009 1 1744 172 172 GLN CA C 55.583 0.033 1 1745 172 172 GLN HA H 4.165 0.010 1 1746 172 172 GLN CB C 29.563 0.087 1 1747 172 172 GLN HB2 H 1.887 0.030 2 1748 172 172 GLN HB3 H 1.866 0.031 2 1749 172 172 GLN CG C 33.750 0.011 1 1750 172 172 GLN HG2 H 2.109 0.006 2 1751 172 172 GLN HG3 H 2.109 0.006 2 1752 172 172 GLN NE2 N 112.218 0.001 1 1753 172 172 GLN HE21 H 7.364 0.005 1 1754 172 172 GLN HE22 H 6.686 0.004 1 1755 172 172 GLN C C 175.271 0.001 1 1756 173 173 GLU N N 121.308 0.088 1 1757 173 173 GLU H H 8.176 0.007 1 1758 173 173 GLU CA C 56.219 0.077 1 1759 173 173 GLU CB C 30.147 0.133 1 1760 173 173 GLU HB2 H 1.732 0.001 2 1761 173 173 GLU HB3 H 1.732 0.001 2 1762 173 173 GLU C C 177.093 0.001 1 1763 174 174 PHE N N 121.532 0.001 1 1764 174 174 PHE H H 8.208 0.017 1 1765 174 174 PHE CA C 57.497 0.059 1 1766 174 174 PHE HA H 4.597 0.007 1 1767 174 174 PHE CB C 39.908 0.075 1 1768 174 174 PHE HB2 H 3.057 0.009 2 1769 174 174 PHE HB3 H 2.918 0.011 2 1770 174 174 PHE HD1 H 7.154 0.005 3 1771 174 174 PHE HD2 H 7.154 0.005 3 1772 174 174 PHE HE1 H 7.233 0.004 3 1773 174 174 PHE HE2 H 7.233 0.004 3 1774 174 174 PHE C C 175.385 0.063 1 1775 175 175 SER N N 117.933 0.079 1 1776 175 175 SER H H 8.124 0.007 1 1777 175 175 SER CA C 57.803 0.055 1 1778 175 175 SER HA H 4.398 0.007 1 1779 175 175 SER CB C 64.186 0.031 1 1780 175 175 SER HB2 H 3.750 0.018 2 1781 175 175 SER HB3 H 3.742 0.015 2 1782 175 175 SER C C 173.816 0.001 1 1783 176 176 ASP N N 123.099 0.052 1 1784 176 176 ASP H H 8.325 0.005 1 1785 176 176 ASP CA C 54.283 0.044 1 1786 176 176 ASP HA H 4.597 0.006 1 1787 176 176 ASP CB C 41.308 0.070 1 1788 176 176 ASP HB2 H 2.682 0.011 2 1789 176 176 ASP HB3 H 2.619 0.026 2 1790 176 176 ASP C C 175.931 0.063 1 1791 177 177 GLU N N 120.950 0.067 1 1792 177 177 GLU H H 8.211 0.007 1 1793 177 177 GLU CA C 56.468 0.042 1 1794 177 177 GLU HA H 4.274 0.009 1 1795 177 177 GLU CB C 30.742 0.068 1 1796 177 177 GLU HB2 H 2.051 0.008 2 1797 177 177 GLU HB3 H 1.853 0.015 2 1798 177 177 GLU CG C 36.404 0.016 1 1799 177 177 GLU HG2 H 2.233 0.017 2 1800 177 177 GLU HG3 H 2.216 0.002 2 1801 177 177 GLU C C 175.587 0.001 1 1802 178 178 GLU N N 127.112 0.104 1 1803 178 178 GLU H H 7.999 0.005 1 1804 178 178 GLU CA C 58.187 0.051 1 1805 178 178 GLU HA H 4.053 0.012 1 1806 178 178 GLU CB C 31.142 0.120 1 1807 178 178 GLU HB2 H 2.004 0.010 2 1808 178 178 GLU HB3 H 1.863 0.010 2 1809 178 178 GLU CG C 36.814 0.085 1 1810 178 178 GLU HG2 H 2.178 0.009 2 1811 178 178 GLU HG3 H 2.178 0.009 2 stop_ save_