data_30394 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a phosphate-loop protein ; _BMRB_accession_number 30394 _BMRB_flat_file_name bmr30394.str _Entry_type original _Submission_date 2018-01-09 _Accession_date 2018-01-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang F. . . 2 Yang W. . . 3 Lin Y. R. . 4 'Romero Romero' M. L. . 5 Tawfik D. . . 6 Baker D. . . 7 Varani G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 551 "13C chemical shifts" 461 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-07 update BMRB 'update entry citation' 2018-11-13 original author 'original release' stop_ _Original_release_date 2018-02-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Simple yet functional phosphate-loop proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30504143 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Romero Romero' 'Maria Luisa' L. . 2 Yang Fan . . 3 Lin Yu-Ru R. . 4 Toth-Petroczy Agnes . . 5 Berezovsky Igor N. . 6 Goncearenco Alexander . . 7 Yang Wen . . 8 Wellner Alon . . 9 Kumar-Deshmukh Fanindra . . 10 Sharon Michal . . 11 Baker David . . 12 Varani Gabriele . . 13 Tawfik Dan S. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 115 _Journal_issue 51 _Journal_ISSN 1091-6490 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E11943 _Page_last E11950 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'phosphate-loop protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 12501.373 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MRVIVVIVGPSGAGKTTLDE LARKAKEEVPDAEIRTVTTK EDAKRVAEEAERRNADIVVI VGPSGSGKSTLAKIVKKIIA RAGAKTIEVTTEEELRKAVA KARGSWSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 VAL 4 ILE 5 VAL 6 VAL 7 ILE 8 VAL 9 GLY 10 PRO 11 SER 12 GLY 13 ALA 14 GLY 15 LYS 16 THR 17 THR 18 LEU 19 ASP 20 GLU 21 LEU 22 ALA 23 ARG 24 LYS 25 ALA 26 LYS 27 GLU 28 GLU 29 VAL 30 PRO 31 ASP 32 ALA 33 GLU 34 ILE 35 ARG 36 THR 37 VAL 38 THR 39 THR 40 LYS 41 GLU 42 ASP 43 ALA 44 LYS 45 ARG 46 VAL 47 ALA 48 GLU 49 GLU 50 ALA 51 GLU 52 ARG 53 ARG 54 ASN 55 ALA 56 ASP 57 ILE 58 VAL 59 VAL 60 ILE 61 VAL 62 GLY 63 PRO 64 SER 65 GLY 66 SER 67 GLY 68 LYS 69 SER 70 THR 71 LEU 72 ALA 73 LYS 74 ILE 75 VAL 76 LYS 77 LYS 78 ILE 79 ILE 80 ALA 81 ARG 82 ALA 83 GLY 84 ALA 85 LYS 86 THR 87 ILE 88 GLU 89 VAL 90 THR 91 THR 92 GLU 93 GLU 94 GLU 95 LEU 96 ARG 97 LYS 98 ALA 99 VAL 100 ALA 101 LYS 102 ALA 103 ARG 104 GLY 105 SER 106 TRP 107 SER 108 LEU 109 GLU 110 HIS 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS 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 $entity_1 . 32630 . . . . 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.0 mM [U-13C; U-15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '2 mM [U-13C; U-15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _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_software_5 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _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' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.668 0.000 . 2 1 1 MET HB2 H 1.443 0.000 . 3 1 1 MET HB3 H 1.626 0.000 . 4 1 1 MET HG2 H 1.942 0.000 . 5 1 1 MET HG3 H 1.728 0.000 . 6 1 1 MET HE H 1.759 0.000 . 7 1 1 MET C C 172.163 0.015 . 8 1 1 MET CA C 55.286 0.000 . 9 1 1 MET CB C 33.379 0.009 . 10 1 1 MET CG C 31.113 0.030 . 11 1 1 MET CE C 17.154 0.000 . 12 2 2 ARG H H 10.138 0.002 . 13 2 2 ARG HA H 4.575 0.000 . 14 2 2 ARG HB2 H 1.773 0.000 . 15 2 2 ARG HB3 H 1.843 0.000 . 16 2 2 ARG HG2 H 1.510 0.000 . 17 2 2 ARG HG3 H 1.681 0.000 . 18 2 2 ARG HD2 H 3.114 0.000 . 19 2 2 ARG HD3 H 3.249 0.000 . 20 2 2 ARG HE H 7.214 0.000 . 21 2 2 ARG C C 174.899 0.027 . 22 2 2 ARG CA C 56.164 0.000 . 23 2 2 ARG CB C 31.205 0.014 . 24 2 2 ARG CG C 27.612 0.000 . 25 2 2 ARG CD C 43.195 0.012 . 26 2 2 ARG N N 127.774 0.012 . 27 2 2 ARG NE N 84.393 0.000 . 28 3 3 VAL H H 8.843 0.002 . 29 3 3 VAL HA H 4.907 0.000 . 30 3 3 VAL HB H 1.825 0.000 . 31 3 3 VAL HG1 H 0.701 0.000 . 32 3 3 VAL C C 175.253 0.000 . 33 3 3 VAL CA C 60.721 0.000 . 34 3 3 VAL CB C 34.407 0.000 . 35 3 3 VAL CG1 C 21.139 0.000 . 36 3 3 VAL N N 126.944 0.018 . 37 4 4 ILE H H 8.402 0.003 . 38 4 4 ILE HA H 4.936 0.000 . 39 4 4 ILE HB H 1.632 0.000 . 40 4 4 ILE HG12 H 1.023 0.000 . 41 4 4 ILE HG13 H 1.477 0.000 . 42 4 4 ILE HG2 H 0.691 0.000 . 43 4 4 ILE HD1 H 0.682 0.000 . 44 4 4 ILE C C 174.264 0.011 . 45 4 4 ILE CA C 59.510 0.000 . 46 4 4 ILE CB C 41.043 0.000 . 47 4 4 ILE CG1 C 27.874 0.011 . 48 4 4 ILE CG2 C 16.540 0.000 . 49 4 4 ILE CD1 C 13.104 0.000 . 50 4 4 ILE N N 127.176 0.013 . 51 5 5 VAL H H 9.189 0.002 . 52 5 5 VAL HA H 4.698 0.000 . 53 5 5 VAL HB H 2.012 0.000 . 54 5 5 VAL HG1 H 0.680 0.000 . 55 5 5 VAL C C 173.452 0.010 . 56 5 5 VAL CA C 60.704 0.000 . 57 5 5 VAL CB C 33.126 0.000 . 58 5 5 VAL CG1 C 21.106 0.000 . 59 5 5 VAL N N 128.156 0.016 . 60 6 6 VAL H H 9.617 0.002 . 61 6 6 VAL HA H 4.703 0.000 . 62 6 6 VAL HB H 1.952 0.000 . 63 6 6 VAL HG1 H 0.691 0.000 . 64 6 6 VAL HG2 H 0.724 0.000 . 65 6 6 VAL C C 174.004 0.053 . 66 6 6 VAL CA C 60.803 0.000 . 67 6 6 VAL CB C 33.425 0.000 . 68 6 6 VAL CG1 C 22.548 0.000 . 69 6 6 VAL CG2 C 22.249 0.000 . 70 6 6 VAL N N 128.048 0.012 . 71 7 7 ILE H H 9.095 0.002 . 72 7 7 ILE HA H 4.455 0.000 . 73 7 7 ILE HB H 1.960 0.000 . 74 7 7 ILE HG12 H 1.132 0.000 . 75 7 7 ILE HG13 H 1.292 0.000 . 76 7 7 ILE HG2 H 0.818 0.000 . 77 7 7 ILE HD1 H 0.629 0.000 . 78 7 7 ILE C C 174.971 0.038 . 79 7 7 ILE CA C 59.631 0.000 . 80 7 7 ILE CB C 38.374 0.000 . 81 7 7 ILE CG1 C 27.280 0.014 . 82 7 7 ILE CG2 C 18.207 0.000 . 83 7 7 ILE CD1 C 12.393 0.000 . 84 7 7 ILE N N 127.980 0.036 . 85 8 8 VAL H H 8.502 0.002 . 86 8 8 VAL HA H 4.582 0.000 . 87 8 8 VAL HB H 2.121 0.000 . 88 8 8 VAL HG1 H 0.883 0.000 . 89 8 8 VAL C C 175.817 0.010 . 90 8 8 VAL CA C 61.517 0.000 . 91 8 8 VAL CB C 32.363 0.000 . 92 8 8 VAL CG1 C 21.866 0.000 . 93 8 8 VAL N N 127.293 0.018 . 94 9 9 GLY H H 8.576 0.003 . 95 9 9 GLY HA2 H 3.535 0.000 . 96 9 9 GLY HA3 H 4.258 0.000 . 97 9 9 GLY C C 170.618 0.000 . 98 9 9 GLY CA C 44.582 0.005 . 99 9 9 GLY N N 111.876 0.056 . 100 10 10 PRO HA H 4.567 0.000 . 101 10 10 PRO HB2 H 2.013 0.000 . 102 10 10 PRO HB3 H 2.381 0.000 . 103 10 10 PRO HG2 H 2.065 0.000 . 104 10 10 PRO HD2 H 3.412 0.000 . 105 10 10 PRO HD3 H 3.753 0.000 . 106 10 10 PRO C C 176.954 0.000 . 107 10 10 PRO CA C 62.444 0.000 . 108 10 10 PRO CB C 32.358 0.019 . 109 10 10 PRO CG C 27.375 0.000 . 110 10 10 PRO CD C 50.067 0.005 . 111 11 11 SER H H 8.605 0.002 . 112 11 11 SER HA H 4.334 0.000 . 113 11 11 SER HB2 H 3.947 0.000 . 114 11 11 SER C C 176.325 0.000 . 115 11 11 SER CA C 59.840 0.000 . 116 11 11 SER CB C 63.238 0.000 . 117 11 11 SER N N 116.960 0.017 . 118 12 12 GLY H H 8.966 0.002 . 119 12 12 GLY HA2 H 4.132 0.000 . 120 12 12 GLY HA3 H 3.859 0.000 . 121 12 12 GLY C C 174.423 0.010 . 122 12 12 GLY CA C 45.566 0.015 . 123 12 12 GLY N N 113.566 0.013 . 124 13 13 ALA H H 7.807 0.002 . 125 13 13 ALA HA H 4.342 0.000 . 126 13 13 ALA HB H 1.442 0.000 . 127 13 13 ALA C C 178.167 0.022 . 128 13 13 ALA CA C 52.844 0.000 . 129 13 13 ALA CB C 19.468 0.000 . 130 13 13 ALA N N 122.903 0.013 . 131 14 14 GLY H H 8.539 0.002 . 132 14 14 GLY HA2 H 4.267 0.000 . 133 14 14 GLY HA3 H 3.997 0.000 . 134 14 14 GLY C C 174.435 0.007 . 135 14 14 GLY CA C 44.551 0.000 . 136 14 14 GLY N N 108.689 0.014 . 137 15 15 LYS H H 8.530 0.002 . 138 15 15 LYS HA H 4.024 0.000 . 139 15 15 LYS HB2 H 1.906 0.000 . 140 15 15 LYS HB3 H 1.950 0.000 . 141 15 15 LYS HG2 H 1.488 0.000 . 142 15 15 LYS HD2 H 1.727 0.000 . 143 15 15 LYS HE2 H 2.991 0.000 . 144 15 15 LYS C C 178.136 0.021 . 145 15 15 LYS CA C 59.615 0.000 . 146 15 15 LYS CB C 32.810 0.001 . 147 15 15 LYS CG C 25.231 0.000 . 148 15 15 LYS CD C 29.451 0.000 . 149 15 15 LYS CE C 42.177 0.000 . 150 15 15 LYS N N 121.620 0.016 . 151 16 16 THR H H 8.331 0.002 . 152 16 16 THR HA H 4.209 0.000 . 153 16 16 THR HB H 4.290 0.000 . 154 16 16 THR HG2 H 1.339 0.000 . 155 16 16 THR C C 176.948 0.014 . 156 16 16 THR CA C 65.320 0.000 . 157 16 16 THR CB C 68.733 0.000 . 158 16 16 THR CG2 C 22.166 0.000 . 159 16 16 THR N N 111.601 0.015 . 160 17 17 THR H H 7.637 0.002 . 161 17 17 THR HA H 4.129 0.000 . 162 17 17 THR HB H 4.288 0.000 . 163 17 17 THR HG2 H 1.292 0.000 . 164 17 17 THR C C 176.224 0.013 . 165 17 17 THR CA C 65.695 0.000 . 166 17 17 THR CB C 68.958 0.000 . 167 17 17 THR CG2 C 21.743 0.000 . 168 17 17 THR N N 118.266 0.008 . 169 18 18 LEU H H 7.967 0.006 . 170 18 18 LEU HA H 4.032 0.000 . 171 18 18 LEU HB2 H 1.564 0.000 . 172 18 18 LEU HB3 H 1.898 0.000 . 173 18 18 LEU HG H 1.729 0.000 . 174 18 18 LEU HD1 H 0.762 0.000 . 175 18 18 LEU HD2 H 0.833 0.000 . 176 18 18 LEU C C 178.743 0.014 . 177 18 18 LEU CA C 58.111 0.000 . 178 18 18 LEU CB C 41.312 0.013 . 179 18 18 LEU CG C 26.801 0.000 . 180 18 18 LEU CD1 C 23.143 0.000 . 181 18 18 LEU CD2 C 25.393 0.000 . 182 18 18 LEU N N 121.771 0.119 . 183 19 19 ASP H H 8.639 0.002 . 184 19 19 ASP HA H 4.394 0.000 . 185 19 19 ASP HB2 H 2.655 0.000 . 186 19 19 ASP HB3 H 2.836 0.000 . 187 19 19 ASP C C 179.319 0.019 . 188 19 19 ASP CA C 57.438 0.000 . 189 19 19 ASP CB C 40.329 0.000 . 190 19 19 ASP N N 119.473 0.017 . 191 20 20 GLU H H 7.872 0.002 . 192 20 20 GLU HA H 4.252 0.000 . 193 20 20 GLU HB2 H 2.130 0.000 . 194 20 20 GLU HB3 H 2.250 0.000 . 195 20 20 GLU HG2 H 2.375 0.000 . 196 20 20 GLU C C 178.965 0.039 . 197 20 20 GLU CA C 59.187 0.000 . 198 20 20 GLU CB C 29.574 0.006 . 199 20 20 GLU CG C 36.025 0.000 . 200 20 20 GLU N N 121.128 0.009 . 201 21 21 LEU H H 7.991 0.002 . 202 21 21 LEU HA H 4.103 0.000 . 203 21 21 LEU HB2 H 1.456 0.000 . 204 21 21 LEU HB3 H 2.007 0.000 . 205 21 21 LEU HG H 1.917 0.000 . 206 21 21 LEU HD1 H 0.885 0.000 . 207 21 21 LEU HD2 H 0.903 0.000 . 208 21 21 LEU C C 179.702 0.029 . 209 21 21 LEU CA C 57.986 0.000 . 210 21 21 LEU CB C 42.227 0.005 . 211 21 21 LEU CG C 26.973 0.000 . 212 21 21 LEU CD1 C 25.231 0.000 . 213 21 21 LEU CD2 C 23.073 0.000 . 214 21 21 LEU N N 120.429 0.020 . 215 22 22 ALA H H 8.317 0.002 . 216 22 22 ALA HA H 3.909 0.000 . 217 22 22 ALA HB H 1.431 0.000 . 218 22 22 ALA C C 179.551 0.066 . 219 22 22 ALA CA C 55.377 0.000 . 220 22 22 ALA CB C 18.184 0.000 . 221 22 22 ALA N N 121.329 0.016 . 222 23 23 ARG H H 8.116 0.001 . 223 23 23 ARG HA H 3.976 0.000 . 224 23 23 ARG HB2 H 1.997 0.000 . 225 23 23 ARG HG2 H 1.577 0.000 . 226 23 23 ARG HG3 H 1.792 0.000 . 227 23 23 ARG HD2 H 3.187 0.000 . 228 23 23 ARG HD3 H 3.290 0.000 . 229 23 23 ARG HE H 7.763 0.000 . 230 23 23 ARG C C 179.418 0.016 . 231 23 23 ARG CA C 59.685 0.000 . 232 23 23 ARG CB C 30.084 0.000 . 233 23 23 ARG CG C 27.583 0.000 . 234 23 23 ARG CD C 43.339 0.017 . 235 23 23 ARG N N 119.859 0.007 . 236 23 23 ARG NE N 83.816 0.000 . 237 24 24 LYS H H 8.111 0.001 . 238 24 24 LYS HA H 4.044 0.000 . 239 24 24 LYS HB2 H 1.930 0.000 . 240 24 24 LYS HG2 H 1.467 0.000 . 241 24 24 LYS HG3 H 1.586 0.000 . 242 24 24 LYS HD2 H 1.728 0.000 . 243 24 24 LYS HE2 H 2.993 0.000 . 244 24 24 LYS C C 179.102 0.072 . 245 24 24 LYS CA C 59.241 0.000 . 246 24 24 LYS CB C 32.277 0.000 . 247 24 24 LYS CG C 25.165 0.006 . 248 24 24 LYS CD C 29.333 0.000 . 249 24 24 LYS CE C 42.071 0.000 . 250 24 24 LYS N N 119.585 0.000 . 251 25 25 ALA H H 8.099 0.002 . 252 25 25 ALA HA H 3.958 0.000 . 253 25 25 ALA HB H 1.382 0.000 . 254 25 25 ALA C C 178.330 0.018 . 255 25 25 ALA CA C 55.496 0.000 . 256 25 25 ALA CB C 18.510 0.000 . 257 25 25 ALA N N 120.693 0.046 . 258 26 26 LYS H H 7.727 0.002 . 259 26 26 LYS HA H 3.950 0.000 . 260 26 26 LYS HB2 H 1.831 0.000 . 261 26 26 LYS HB3 H 2.063 0.000 . 262 26 26 LYS HG2 H 1.549 0.000 . 263 26 26 LYS HD2 H 1.926 0.000 . 264 26 26 LYS HE2 H 3.089 0.000 . 265 26 26 LYS C C 178.089 0.013 . 266 26 26 LYS CA C 57.473 0.000 . 267 26 26 LYS CB C 32.551 0.006 . 268 26 26 LYS CG C 24.777 0.000 . 269 26 26 LYS CD C 29.289 0.000 . 270 26 26 LYS CE C 42.385 0.000 . 271 26 26 LYS N N 117.263 0.024 . 272 27 27 GLU H H 7.586 0.002 . 273 27 27 GLU HA H 3.998 0.000 . 274 27 27 GLU HB2 H 2.140 0.000 . 275 27 27 GLU HB3 H 2.230 0.000 . 276 27 27 GLU HG2 H 2.478 0.000 . 277 27 27 GLU HG3 H 2.272 0.000 . 278 27 27 GLU C C 178.796 0.004 . 279 27 27 GLU CA C 58.873 0.000 . 280 27 27 GLU CB C 29.757 0.005 . 281 27 27 GLU CG C 36.596 0.004 . 282 27 27 GLU N N 116.621 0.018 . 283 28 28 GLU H H 7.695 0.003 . 284 28 28 GLU HA H 4.240 0.000 . 285 28 28 GLU HB2 H 2.129 0.000 . 286 28 28 GLU HG2 H 2.457 0.000 . 287 28 28 GLU C C 177.329 0.021 . 288 28 28 GLU CA C 58.012 0.000 . 289 28 28 GLU CB C 30.611 0.000 . 290 28 28 GLU CG C 35.942 0.000 . 291 28 28 GLU N N 116.072 0.013 . 292 29 29 VAL H H 8.114 0.001 . 293 29 29 VAL HA H 4.428 0.000 . 294 29 29 VAL HB H 2.266 0.000 . 295 29 29 VAL HG1 H 0.850 0.000 . 296 29 29 VAL HG2 H 0.865 0.000 . 297 29 29 VAL C C 172.518 0.000 . 298 29 29 VAL CA C 58.848 0.000 . 299 29 29 VAL CB C 31.195 0.000 . 300 29 29 VAL CG1 C 20.564 0.000 . 301 29 29 VAL CG2 C 24.589 0.000 . 302 29 29 VAL N N 117.632 0.060 . 303 30 30 PRO HA H 4.728 0.000 . 304 30 30 PRO HB2 H 1.953 0.000 . 305 30 30 PRO HB3 H 2.419 0.000 . 306 30 30 PRO HG2 H 1.967 0.000 . 307 30 30 PRO HG3 H 2.025 0.000 . 308 30 30 PRO HD2 H 3.397 0.000 . 309 30 30 PRO HD3 H 3.621 0.000 . 310 30 30 PRO C C 177.774 0.000 . 311 30 30 PRO CA C 65.107 0.000 . 312 30 30 PRO CB C 32.302 0.000 . 313 30 30 PRO CG C 27.354 0.003 . 314 30 30 PRO CD C 50.164 0.000 . 315 31 31 ASP H H 8.700 0.002 . 316 31 31 ASP HA H 4.659 0.000 . 317 31 31 ASP HB2 H 2.666 0.000 . 318 31 31 ASP HB3 H 2.815 0.000 . 319 31 31 ASP C C 176.227 0.008 . 320 31 31 ASP CA C 53.033 0.000 . 321 31 31 ASP CB C 39.770 0.003 . 322 31 31 ASP N N 114.188 0.015 . 323 32 32 ALA H H 7.844 0.002 . 324 32 32 ALA HA H 4.608 0.000 . 325 32 32 ALA HB H 1.243 0.000 . 326 32 32 ALA C C 177.321 0.013 . 327 32 32 ALA CA C 51.696 0.000 . 328 32 32 ALA CB C 21.095 0.000 . 329 32 32 ALA N N 122.635 0.015 . 330 33 33 GLU H H 7.816 0.002 . 331 33 33 GLU HA H 4.538 0.000 . 332 33 33 GLU HB2 H 1.875 0.000 . 333 33 33 GLU HB3 H 1.963 0.000 . 334 33 33 GLU HG2 H 2.265 0.000 . 335 33 33 GLU C C 174.952 0.019 . 336 33 33 GLU CA C 55.454 0.000 . 337 33 33 GLU CB C 30.706 0.010 . 338 33 33 GLU CG C 36.189 0.000 . 339 33 33 GLU N N 119.079 0.023 . 340 34 34 ILE H H 8.793 0.002 . 341 34 34 ILE HA H 4.998 0.000 . 342 34 34 ILE HB H 2.004 0.000 . 343 34 34 ILE HG12 H 1.349 0.000 . 344 34 34 ILE HG13 H 1.559 0.000 . 345 34 34 ILE HG2 H 0.913 0.000 . 346 34 34 ILE HD1 H 0.638 0.000 . 347 34 34 ILE C C 177.057 0.003 . 348 34 34 ILE CA C 59.066 0.000 . 349 34 34 ILE CB C 37.319 0.000 . 350 34 34 ILE CG1 C 28.686 0.004 . 351 34 34 ILE CG2 C 18.419 0.000 . 352 34 34 ILE CD1 C 11.188 0.000 . 353 34 34 ILE N N 124.649 0.013 . 354 35 35 ARG H H 9.373 0.000 . 355 35 35 ARG HA H 5.018 0.000 . 356 35 35 ARG HB2 H 1.800 0.000 . 357 35 35 ARG HB3 H 1.559 0.000 . 358 35 35 ARG HG2 H 1.329 0.000 . 359 35 35 ARG HG3 H 1.519 0.000 . 360 35 35 ARG HD2 H 3.084 0.000 . 361 35 35 ARG HD3 H 3.516 0.000 . 362 35 35 ARG HE H 9.018 0.000 . 363 35 35 ARG C C 174.837 0.000 . 364 35 35 ARG CA C 52.526 0.000 . 365 35 35 ARG CB C 33.798 0.014 . 366 35 35 ARG CG C 27.266 0.019 . 367 35 35 ARG CD C 42.141 0.016 . 368 35 35 ARG N N 128.150 0.000 . 369 35 35 ARG NE N 86.302 0.000 . 370 36 36 THR H H 8.547 0.002 . 371 36 36 THR HA H 5.121 0.000 . 372 36 36 THR HB H 4.052 0.000 . 373 36 36 THR HG2 H 1.137 0.000 . 374 36 36 THR C C 174.224 0.072 . 375 36 36 THR CA C 60.795 0.000 . 376 36 36 THR CB C 70.291 0.000 . 377 36 36 THR CG2 C 21.995 0.000 . 378 36 36 THR N N 114.739 0.014 . 379 37 37 VAL H H 8.869 0.002 . 380 37 37 VAL HA H 4.574 0.000 . 381 37 37 VAL HB H 1.886 0.000 . 382 37 37 VAL HG1 H 0.910 0.000 . 383 37 37 VAL HG2 H 0.747 0.000 . 384 37 37 VAL C C 174.302 0.009 . 385 37 37 VAL CA C 60.616 0.000 . 386 37 37 VAL CB C 35.886 0.000 . 387 37 37 VAL CG1 C 22.566 0.000 . 388 37 37 VAL CG2 C 22.374 0.000 . 389 37 37 VAL N N 121.704 0.022 . 390 38 38 THR H H 9.732 0.002 . 391 38 38 THR HA H 4.750 0.000 . 392 38 38 THR HB H 4.373 0.000 . 393 38 38 THR HG2 H 1.176 0.000 . 394 38 38 THR C C 174.345 0.006 . 395 38 38 THR CA C 62.059 0.000 . 396 38 38 THR CB C 70.939 0.000 . 397 38 38 THR CG2 C 22.231 0.000 . 398 38 38 THR N N 115.819 0.016 . 399 39 39 THR H H 7.708 0.002 . 400 39 39 THR HA H 4.862 0.000 . 401 39 39 THR HB H 4.750 0.000 . 402 39 39 THR HG2 H 1.330 0.000 . 403 39 39 THR C C 175.240 0.010 . 404 39 39 THR CA C 59.280 0.000 . 405 39 39 THR CB C 74.276 0.000 . 406 39 39 THR CG2 C 21.774 0.000 . 407 39 39 THR N N 110.727 0.010 . 408 40 40 LYS H H 9.216 0.002 . 409 40 40 LYS HA H 3.823 0.000 . 410 40 40 LYS HB2 H 1.804 0.000 . 411 40 40 LYS HB3 H 1.880 0.000 . 412 40 40 LYS HG2 H 1.366 0.000 . 413 40 40 LYS HG3 H 1.486 0.000 . 414 40 40 LYS HD2 H 1.752 0.000 . 415 40 40 LYS HE2 H 2.997 0.000 . 416 40 40 LYS C C 178.353 0.017 . 417 40 40 LYS CA C 60.160 0.000 . 418 40 40 LYS CB C 32.011 0.002 . 419 40 40 LYS CG C 25.561 0.009 . 420 40 40 LYS CD C 29.669 0.000 . 421 40 40 LYS CE C 41.987 0.000 . 422 40 40 LYS N N 121.234 0.020 . 423 41 41 GLU H H 8.535 0.002 . 424 41 41 GLU HA H 4.016 0.000 . 425 41 41 GLU HB2 H 2.164 0.000 . 426 41 41 GLU HB3 H 1.989 0.000 . 427 41 41 GLU HG2 H 2.313 0.000 . 428 41 41 GLU HG3 H 2.519 0.000 . 429 41 41 GLU C C 179.515 0.032 . 430 41 41 GLU CA C 60.666 0.000 . 431 41 41 GLU CB C 28.704 0.007 . 432 41 41 GLU CG C 37.230 0.007 . 433 41 41 GLU N N 120.332 0.019 . 434 42 42 ASP H H 8.120 0.002 . 435 42 42 ASP HA H 4.458 0.000 . 436 42 42 ASP HB2 H 2.968 0.000 . 437 42 42 ASP HB3 H 3.196 0.000 . 438 42 42 ASP C C 178.182 0.016 . 439 42 42 ASP CA C 57.177 0.000 . 440 42 42 ASP CB C 41.823 0.003 . 441 42 42 ASP N N 120.191 0.125 . 442 43 43 ALA H H 7.859 0.002 . 443 43 43 ALA HA H 3.837 0.000 . 444 43 43 ALA HB H 1.544 0.000 . 445 43 43 ALA C C 178.047 0.007 . 446 43 43 ALA CA C 55.506 0.000 . 447 43 43 ALA CB C 18.955 0.000 . 448 43 43 ALA N N 121.269 0.010 . 449 44 44 LYS H H 7.875 0.002 . 450 44 44 LYS HA H 3.840 0.000 . 451 44 44 LYS HB2 H 1.970 0.000 . 452 44 44 LYS HG2 H 1.585 0.000 . 453 44 44 LYS HG3 H 1.427 0.000 . 454 44 44 LYS HD2 H 1.729 0.000 . 455 44 44 LYS HE2 H 2.991 0.000 . 456 44 44 LYS C C 178.263 0.059 . 457 44 44 LYS CA C 59.875 0.000 . 458 44 44 LYS CB C 32.521 0.000 . 459 44 44 LYS CG C 25.382 0.005 . 460 44 44 LYS CD C 29.539 0.000 . 461 44 44 LYS CE C 42.047 0.000 . 462 44 44 LYS N N 117.829 0.017 . 463 45 45 ARG H H 7.778 0.002 . 464 45 45 ARG HA H 4.187 0.000 . 465 45 45 ARG HB2 H 2.024 0.000 . 466 45 45 ARG HG2 H 1.844 0.000 . 467 45 45 ARG HD2 H 3.318 0.000 . 468 45 45 ARG HE H 7.539 0.000 . 469 45 45 ARG C C 180.016 0.011 . 470 45 45 ARG CA C 59.675 0.000 . 471 45 45 ARG CB C 30.346 0.000 . 472 45 45 ARG CG C 27.840 0.000 . 473 45 45 ARG CD C 43.430 0.000 . 474 45 45 ARG N N 118.817 0.005 . 475 45 45 ARG NE N 84.325 0.000 . 476 46 46 VAL H H 8.342 0.002 . 477 46 46 VAL HA H 3.864 0.000 . 478 46 46 VAL HB H 2.043 0.000 . 479 46 46 VAL HG1 H 0.821 0.000 . 480 46 46 VAL HG2 H 1.005 0.000 . 481 46 46 VAL C C 177.475 0.003 . 482 46 46 VAL CA C 66.148 0.000 . 483 46 46 VAL CB C 31.134 0.000 . 484 46 46 VAL CG1 C 21.673 0.000 . 485 46 46 VAL CG2 C 23.955 0.000 . 486 46 46 VAL N N 120.152 0.029 . 487 47 47 ALA H H 8.341 0.002 . 488 47 47 ALA HA H 3.932 0.000 . 489 47 47 ALA HB H 1.583 0.000 . 490 47 47 ALA C C 179.511 0.010 . 491 47 47 ALA CA C 55.515 0.000 . 492 47 47 ALA CB C 19.659 0.000 . 493 47 47 ALA N N 123.317 0.005 . 494 48 48 GLU H H 8.183 0.003 . 495 48 48 GLU HA H 4.098 0.000 . 496 48 48 GLU HB2 H 2.082 0.000 . 497 48 48 GLU HB3 H 2.252 0.000 . 498 48 48 GLU HG2 H 2.630 0.000 . 499 48 48 GLU HG3 H 2.294 0.000 . 500 48 48 GLU C C 179.407 0.016 . 501 48 48 GLU CA C 59.470 0.000 . 502 48 48 GLU CB C 29.288 0.003 . 503 48 48 GLU CG C 36.984 0.042 . 504 48 48 GLU N N 117.379 0.014 . 505 49 49 GLU H H 8.050 0.002 . 506 49 49 GLU HA H 3.981 0.000 . 507 49 49 GLU HB2 H 2.109 0.000 . 508 49 49 GLU HB3 H 2.245 0.000 . 509 49 49 GLU HG2 H 2.099 0.000 . 510 49 49 GLU C C 178.075 0.018 . 511 49 49 GLU CA C 59.560 0.000 . 512 49 49 GLU CB C 29.224 0.003 . 513 49 49 GLU CG C 36.267 0.000 . 514 49 49 GLU N N 121.426 0.012 . 515 50 50 ALA H H 8.665 0.002 . 516 50 50 ALA HA H 3.747 0.000 . 517 50 50 ALA HB H 1.307 0.000 . 518 50 50 ALA C C 179.167 0.001 . 519 50 50 ALA CA C 55.334 0.000 . 520 50 50 ALA CB C 17.480 0.000 . 521 50 50 ALA N N 121.242 0.016 . 522 51 51 GLU H H 7.873 0.002 . 523 51 51 GLU HA H 4.155 0.000 . 524 51 51 GLU HB2 H 2.135 0.000 . 525 51 51 GLU HB3 H 2.241 0.000 . 526 51 51 GLU HG2 H 2.440 0.000 . 527 51 51 GLU C C 179.502 0.070 . 528 51 51 GLU CA C 59.174 0.000 . 529 51 51 GLU CB C 29.955 0.002 . 530 51 51 GLU CG C 35.957 0.000 . 531 51 51 GLU N N 117.399 0.014 . 532 52 52 ARG H H 8.318 0.003 . 533 52 52 ARG HA H 4.126 0.000 . 534 52 52 ARG HB2 H 1.940 0.000 . 535 52 52 ARG HB3 H 2.012 0.000 . 536 52 52 ARG HG2 H 1.716 0.000 . 537 52 52 ARG HD2 H 3.267 0.000 . 538 52 52 ARG HE H 7.544 0.000 . 539 52 52 ARG C C 178.327 0.010 . 540 52 52 ARG CA C 59.176 0.000 . 541 52 52 ARG CB C 30.456 0.000 . 542 52 52 ARG CG C 27.677 0.000 . 543 52 52 ARG CD C 43.540 0.000 . 544 52 52 ARG N N 120.556 0.150 . 545 52 52 ARG NE N 84.529 0.000 . 546 53 53 ARG H H 8.290 0.002 . 547 53 53 ARG HA H 4.280 0.000 . 548 53 53 ARG HB2 H 2.023 0.000 . 549 53 53 ARG HB3 H 1.639 0.000 . 550 53 53 ARG HG2 H 1.821 0.000 . 551 53 53 ARG HG3 H 1.660 0.000 . 552 53 53 ARG HD2 H 3.147 0.000 . 553 53 53 ARG HE H 7.764 0.000 . 554 53 53 ARG C C 175.472 0.003 . 555 53 53 ARG CA C 55.698 0.000 . 556 53 53 ARG CB C 29.575 0.004 . 557 53 53 ARG CG C 27.683 0.018 . 558 53 53 ARG CD C 43.387 0.000 . 559 53 53 ARG N N 114.997 0.034 . 560 53 53 ARG NE N 84.732 0.000 . 561 54 54 ASN H H 7.851 0.002 . 562 54 54 ASN HA H 4.400 0.000 . 563 54 54 ASN HB2 H 2.734 0.000 . 564 54 54 ASN HB3 H 2.947 0.000 . 565 54 54 ASN HD21 H 6.810 0.000 . 566 54 54 ASN HD22 H 7.495 0.000 . 567 54 54 ASN C C 174.640 0.015 . 568 54 54 ASN CA C 53.971 0.000 . 569 54 54 ASN CB C 37.259 0.010 . 570 54 54 ASN N N 116.674 0.016 . 571 54 54 ASN ND2 N 111.781 0.000 . 572 55 55 ALA H H 8.080 0.002 . 573 55 55 ALA HA H 3.817 0.000 . 574 55 55 ALA HB H 1.099 0.000 . 575 55 55 ALA C C 176.443 0.022 . 576 55 55 ALA CA C 53.409 0.000 . 577 55 55 ALA CB C 18.388 0.000 . 578 55 55 ALA N N 118.594 0.015 . 579 56 56 ASP H H 8.698 0.002 . 580 56 56 ASP HA H 4.761 0.000 . 581 56 56 ASP HB2 H 2.376 0.000 . 582 56 56 ASP HB3 H 2.494 0.000 . 583 56 56 ASP C C 176.545 0.070 . 584 56 56 ASP CA C 57.114 0.000 . 585 56 56 ASP CB C 43.586 0.009 . 586 56 56 ASP N N 120.223 0.008 . 587 57 57 ILE H H 7.634 0.003 . 588 57 57 ILE HA H 4.883 0.000 . 589 57 57 ILE HB H 1.593 0.000 . 590 57 57 ILE HG12 H 0.895 0.000 . 591 57 57 ILE HG13 H 1.280 0.000 . 592 57 57 ILE HG2 H 0.731 0.000 . 593 57 57 ILE HD1 H 0.683 0.000 . 594 57 57 ILE C C 173.372 0.028 . 595 57 57 ILE CA C 59.464 0.000 . 596 57 57 ILE CB C 42.420 0.000 . 597 57 57 ILE CG1 C 27.712 0.021 . 598 57 57 ILE CG2 C 17.684 0.000 . 599 57 57 ILE CD1 C 13.879 0.000 . 600 57 57 ILE N N 115.900 0.037 . 601 58 58 VAL H H 8.829 0.002 . 602 58 58 VAL HA H 5.024 0.000 . 603 58 58 VAL HB H 1.850 0.000 . 604 58 58 VAL HG1 H 0.644 0.000 . 605 58 58 VAL HG2 H 0.701 0.000 . 606 58 58 VAL C C 174.388 0.000 . 607 58 58 VAL CA C 60.563 0.000 . 608 58 58 VAL CB C 33.542 0.000 . 609 58 58 VAL CG1 C 21.091 0.000 . 610 58 58 VAL CG2 C 21.198 0.000 . 611 58 58 VAL N N 126.174 0.032 . 612 59 59 VAL H H 8.999 0.002 . 613 59 59 VAL HA H 4.786 0.000 . 614 59 59 VAL HB H 1.908 0.000 . 615 59 59 VAL HG1 H 0.695 0.000 . 616 59 59 VAL HG2 H 0.763 0.000 . 617 59 59 VAL C C 174.404 0.007 . 618 59 59 VAL CA C 60.221 0.000 . 619 59 59 VAL CB C 33.357 0.000 . 620 59 59 VAL CG1 C 21.092 0.000 . 621 59 59 VAL CG2 C 21.780 0.000 . 622 59 59 VAL N N 127.200 0.016 . 623 60 60 ILE H H 9.357 0.004 . 624 60 60 ILE HA H 4.722 0.000 . 625 60 60 ILE HB H 1.814 0.000 . 626 60 60 ILE HG12 H 0.758 0.000 . 627 60 60 ILE HG13 H 1.541 0.000 . 628 60 60 ILE HG2 H 0.800 0.000 . 629 60 60 ILE HD1 H 0.756 0.000 . 630 60 60 ILE C C 174.811 0.056 . 631 60 60 ILE CA C 60.582 0.000 . 632 60 60 ILE CB C 39.225 0.000 . 633 60 60 ILE CG1 C 28.059 0.006 . 634 60 60 ILE CG2 C 18.008 0.000 . 635 60 60 ILE CD1 C 14.258 0.000 . 636 60 60 ILE N N 128.112 0.011 . 637 61 61 VAL H H 9.418 0.003 . 638 61 61 VAL HA H 4.633 0.000 . 639 61 61 VAL HB H 2.090 0.000 . 640 61 61 VAL HG1 H 0.770 0.000 . 641 61 61 VAL C C 174.986 0.044 . 642 61 61 VAL CA C 60.675 0.000 . 643 61 61 VAL CB C 32.557 0.000 . 644 61 61 VAL CG1 C 20.900 0.000 . 645 61 61 VAL N N 129.890 0.019 . 646 62 62 GLY H H 8.398 0.003 . 647 62 62 GLY HA2 H 3.919 0.000 . 648 62 62 GLY HA3 H 4.606 0.000 . 649 62 62 GLY C C 170.985 0.000 . 650 62 62 GLY CA C 44.557 0.004 . 651 62 62 GLY N N 113.924 0.018 . 652 63 63 PRO HA H 4.663 0.000 . 653 63 63 PRO HB2 H 2.003 0.000 . 654 63 63 PRO HB3 H 2.344 0.000 . 655 63 63 PRO HG2 H 2.000 0.000 . 656 63 63 PRO HD2 H 3.637 0.000 . 657 63 63 PRO C C 177.229 0.000 . 658 63 63 PRO CA C 62.709 0.000 . 659 63 63 PRO CB C 32.518 0.016 . 660 63 63 PRO CG C 27.383 0.000 . 661 63 63 PRO CD C 49.811 0.000 . 662 64 64 SER H H 8.639 0.003 . 663 64 64 SER HA H 4.480 0.000 . 664 64 64 SER HB2 H 3.957 0.000 . 665 64 64 SER C C 175.342 0.034 . 666 64 64 SER CA C 58.525 0.000 . 667 64 64 SER CB C 64.007 0.000 . 668 64 64 SER N N 115.913 0.034 . 669 65 65 GLY H H 8.624 0.001 . 670 65 65 GLY HA2 H 4.243 0.000 . 671 65 65 GLY HA3 H 3.977 0.000 . 672 65 65 GLY C C 174.974 0.000 . 673 65 65 GLY CA C 45.566 0.006 . 674 65 65 GLY N N 110.945 0.033 . 675 66 66 SER H H 8.507 0.003 . 676 66 66 SER HA H 4.440 0.000 . 677 66 66 SER HB2 H 3.944 0.000 . 678 66 66 SER C C 175.651 0.000 . 679 66 66 SER CA C 59.429 0.000 . 680 66 66 SER CB C 63.798 0.000 . 681 66 66 SER N N 116.545 0.013 . 682 67 67 GLY H H 8.589 0.002 . 683 67 67 GLY HA2 H 3.988 0.000 . 684 67 67 GLY C C 174.371 0.006 . 685 67 67 GLY CA C 45.798 0.000 . 686 67 67 GLY N N 111.188 0.020 . 687 68 68 LYS H H 8.030 0.002 . 688 68 68 LYS HA H 4.324 0.000 . 689 68 68 LYS HB2 H 1.784 0.000 . 690 68 68 LYS HB3 H 1.912 0.000 . 691 68 68 LYS HG2 H 1.462 0.000 . 692 68 68 LYS HD2 H 1.689 0.000 . 693 68 68 LYS HD3 H 1.757 0.000 . 694 68 68 LYS HE2 H 2.988 0.000 . 695 68 68 LYS C C 176.865 0.018 . 696 68 68 LYS CA C 56.697 0.000 . 697 68 68 LYS CB C 32.873 0.014 . 698 68 68 LYS CG C 24.815 0.000 . 699 68 68 LYS CD C 29.135 0.004 . 700 68 68 LYS CE C 42.271 0.000 . 701 68 68 LYS N N 119.823 0.013 . 702 69 69 SER H H 8.302 0.004 . 703 69 69 SER HA H 4.573 0.000 . 704 69 69 SER HB2 H 3.974 0.000 . 705 69 69 SER HB3 H 4.114 0.000 . 706 69 69 SER C C 175.503 0.027 . 707 69 69 SER CA C 58.243 0.000 . 708 69 69 SER CB C 64.111 0.006 . 709 69 69 SER N N 116.302 0.028 . 710 70 70 THR H H 8.430 0.003 . 711 70 70 THR HA H 4.082 0.000 . 712 70 70 THR HB H 4.295 0.000 . 713 70 70 THR HG2 H 1.303 0.000 . 714 70 70 THR C C 176.274 0.000 . 715 70 70 THR CA C 65.060 0.000 . 716 70 70 THR CB C 69.158 0.000 . 717 70 70 THR CG2 C 22.116 0.000 . 718 70 70 THR N N 118.560 0.075 . 719 71 71 LEU H H 8.175 0.002 . 720 71 71 LEU HA H 4.103 0.000 . 721 71 71 LEU HB2 H 1.457 0.000 . 722 71 71 LEU HB3 H 1.667 0.000 . 723 71 71 LEU HG H 1.529 0.000 . 724 71 71 LEU HD1 H 0.735 0.000 . 725 71 71 LEU HD2 H 0.759 0.000 . 726 71 71 LEU C C 178.225 0.012 . 727 71 71 LEU CA C 57.815 0.000 . 728 71 71 LEU CB C 41.321 0.020 . 729 71 71 LEU CG C 27.032 0.000 . 730 71 71 LEU CD1 C 24.710 0.000 . 731 71 71 LEU CD2 C 23.447 0.000 . 732 71 71 LEU N N 121.194 0.027 . 733 72 72 ALA H H 8.243 0.002 . 734 72 72 ALA HA H 3.805 0.000 . 735 72 72 ALA HB H 1.474 0.000 . 736 72 72 ALA C C 179.511 0.013 . 737 72 72 ALA CA C 55.792 0.000 . 738 72 72 ALA CB C 18.322 0.000 . 739 72 72 ALA N N 119.946 0.024 . 740 73 73 LYS H H 7.721 0.002 . 741 73 73 LYS HA H 3.991 0.000 . 742 73 73 LYS HB2 H 1.962 0.000 . 743 73 73 LYS HB3 H 2.008 0.000 . 744 73 73 LYS HG2 H 1.477 0.000 . 745 73 73 LYS HD2 H 1.714 0.000 . 746 73 73 LYS HE2 H 2.987 0.000 . 747 73 73 LYS C C 179.365 0.023 . 748 73 73 LYS CA C 59.609 0.000 . 749 73 73 LYS CB C 32.235 0.002 . 750 73 73 LYS CG C 25.424 0.000 . 751 73 73 LYS CD C 29.262 0.000 . 752 73 73 LYS CE C 42.107 0.000 . 753 73 73 LYS N N 116.878 0.018 . 754 74 74 ILE H H 7.711 0.002 . 755 74 74 ILE HA H 3.793 0.000 . 756 74 74 ILE HB H 2.060 0.000 . 757 74 74 ILE HG12 H 1.231 0.000 . 758 74 74 ILE HG13 H 1.793 0.000 . 759 74 74 ILE HG2 H 0.923 0.000 . 760 74 74 ILE HD1 H 0.913 0.000 . 761 74 74 ILE C C 177.970 0.010 . 762 74 74 ILE CA C 64.802 0.000 . 763 74 74 ILE CB C 38.402 0.000 . 764 74 74 ILE CG1 C 29.108 0.031 . 765 74 74 ILE CG2 C 17.199 0.000 . 766 74 74 ILE CD1 C 13.917 0.000 . 767 74 74 ILE N N 120.782 0.023 . 768 75 75 VAL H H 8.154 0.002 . 769 75 75 VAL HA H 3.434 0.000 . 770 75 75 VAL HB H 2.172 0.000 . 771 75 75 VAL HG1 H 0.833 0.000 . 772 75 75 VAL HG2 H 1.008 0.000 . 773 75 75 VAL C C 177.227 0.005 . 774 75 75 VAL CA C 66.711 0.000 . 775 75 75 VAL CB C 31.524 0.000 . 776 75 75 VAL CG1 C 21.784 0.000 . 777 75 75 VAL CG2 C 23.113 0.000 . 778 75 75 VAL N N 118.397 0.023 . 779 76 76 LYS H H 8.076 0.004 . 780 76 76 LYS HA H 3.701 0.000 . 781 76 76 LYS HB2 H 1.843 0.000 . 782 76 76 LYS HB3 H 1.912 0.000 . 783 76 76 LYS HG2 H 1.390 0.000 . 784 76 76 LYS HD2 H 1.619 0.000 . 785 76 76 LYS HE2 H 2.859 0.000 . 786 76 76 LYS C C 177.694 0.049 . 787 76 76 LYS CA C 60.566 0.000 . 788 76 76 LYS CB C 32.367 0.000 . 789 76 76 LYS CG C 25.481 0.000 . 790 76 76 LYS CD C 29.631 0.000 . 791 76 76 LYS CE C 42.132 0.000 . 792 76 76 LYS N N 118.090 0.022 . 793 77 77 LYS H H 7.648 0.002 . 794 77 77 LYS HA H 4.043 0.000 . 795 77 77 LYS HB2 H 1.977 0.000 . 796 77 77 LYS HG2 H 1.602 0.000 . 797 77 77 LYS HD2 H 1.732 0.000 . 798 77 77 LYS HE2 H 2.997 0.000 . 799 77 77 LYS C C 179.212 0.001 . 800 77 77 LYS CA C 59.476 0.000 . 801 77 77 LYS CB C 32.445 0.000 . 802 77 77 LYS CG C 25.344 0.000 . 803 77 77 LYS CD C 29.447 0.000 . 804 77 77 LYS CE C 42.095 0.000 . 805 77 77 LYS N N 117.594 0.022 . 806 78 78 ILE H H 7.801 0.003 . 807 78 78 ILE HA H 3.747 0.000 . 808 78 78 ILE HB H 1.804 0.000 . 809 78 78 ILE HG12 H 1.161 0.000 . 810 78 78 ILE HG13 H 1.819 0.000 . 811 78 78 ILE HG2 H 0.838 0.000 . 812 78 78 ILE HD1 H 0.888 0.000 . 813 78 78 ILE C C 178.331 0.000 . 814 78 78 ILE CA C 65.061 0.000 . 815 78 78 ILE CB C 38.593 0.000 . 816 78 78 ILE CG1 C 29.311 0.040 . 817 78 78 ILE CG2 C 17.062 0.000 . 818 78 78 ILE CD1 C 14.722 0.000 . 819 78 78 ILE N N 118.635 0.029 . 820 79 79 ILE H H 8.292 0.002 . 821 79 79 ILE HA H 3.839 0.000 . 822 79 79 ILE HB H 1.877 0.000 . 823 79 79 ILE HG12 H 1.337 0.000 . 824 79 79 ILE HG13 H 1.588 0.000 . 825 79 79 ILE HG2 H 0.824 0.000 . 826 79 79 ILE HD1 H 0.713 0.000 . 827 79 79 ILE C C 177.852 0.024 . 828 79 79 ILE CA C 63.693 0.000 . 829 79 79 ILE CB C 37.098 0.000 . 830 79 79 ILE CG1 C 29.205 0.005 . 831 79 79 ILE CG2 C 18.535 0.000 . 832 79 79 ILE CD1 C 13.362 0.000 . 833 79 79 ILE N N 118.520 0.002 . 834 80 80 ALA H H 8.348 0.002 . 835 80 80 ALA HA H 4.328 0.000 . 836 80 80 ALA HB H 1.541 0.000 . 837 80 80 ALA C C 180.568 0.005 . 838 80 80 ALA CA C 54.808 0.000 . 839 80 80 ALA CB C 18.365 0.000 . 840 80 80 ALA N N 122.547 0.037 . 841 81 81 ARG H H 7.543 0.002 . 842 81 81 ARG HA H 4.199 0.000 . 843 81 81 ARG HB2 H 1.985 0.000 . 844 81 81 ARG HB3 H 2.026 0.000 . 845 81 81 ARG HG2 H 1.794 0.000 . 846 81 81 ARG HD2 H 3.260 0.000 . 847 81 81 ARG HE H 7.458 0.000 . 848 81 81 ARG C C 177.111 0.003 . 849 81 81 ARG CA C 58.168 0.000 . 850 81 81 ARG CB C 30.118 0.005 . 851 81 81 ARG CG C 27.338 0.000 . 852 81 81 ARG CD C 43.701 0.000 . 853 81 81 ARG N N 117.813 0.015 . 854 81 81 ARG NE N 84.976 0.000 . 855 82 82 ALA H H 7.772 0.002 . 856 82 82 ALA HA H 4.402 0.000 . 857 82 82 ALA HB H 1.601 0.000 . 858 82 82 ALA C C 178.111 0.022 . 859 82 82 ALA CA C 53.007 0.000 . 860 82 82 ALA CB C 19.278 0.000 . 861 82 82 ALA N N 120.665 0.021 . 862 83 83 GLY H H 7.851 0.003 . 863 83 83 GLY HA2 H 4.238 0.000 . 864 83 83 GLY HA3 H 3.782 0.000 . 865 83 83 GLY C C 174.131 0.008 . 866 83 83 GLY CA C 45.570 0.001 . 867 83 83 GLY N N 104.575 0.014 . 868 84 84 ALA H H 7.308 0.003 . 869 84 84 ALA HA H 4.548 0.000 . 870 84 84 ALA HB H 1.146 0.000 . 871 84 84 ALA C C 177.319 0.017 . 872 84 84 ALA CA C 51.382 0.000 . 873 84 84 ALA CB C 19.817 0.000 . 874 84 84 ALA N N 122.160 0.012 . 875 85 85 LYS H H 8.080 0.002 . 876 85 85 LYS HA H 4.439 0.000 . 877 85 85 LYS HB2 H 1.964 0.000 . 878 85 85 LYS HG2 H 1.466 0.000 . 879 85 85 LYS HG3 H 1.577 0.000 . 880 85 85 LYS HD2 H 1.777 0.000 . 881 85 85 LYS HE2 H 2.999 0.000 . 882 85 85 LYS C C 175.406 0.013 . 883 85 85 LYS CA C 56.726 0.000 . 884 85 85 LYS CB C 32.878 0.000 . 885 85 85 LYS CG C 24.934 0.015 . 886 85 85 LYS CD C 29.197 0.000 . 887 85 85 LYS CE C 42.124 0.000 . 888 85 85 LYS N N 122.920 0.014 . 889 86 86 THR H H 8.414 0.001 . 890 86 86 THR HA H 5.505 0.000 . 891 86 86 THR HB H 3.928 0.000 . 892 86 86 THR HG2 H 1.062 0.000 . 893 86 86 THR C C 174.486 0.000 . 894 86 86 THR CA C 60.960 0.000 . 895 86 86 THR CB C 70.770 0.000 . 896 86 86 THR CG2 C 21.936 0.000 . 897 86 86 THR N N 119.085 0.000 . 898 87 87 ILE H H 8.693 0.003 . 899 87 87 ILE HA H 4.538 0.000 . 900 87 87 ILE HB H 1.742 0.000 . 901 87 87 ILE HG12 H 1.114 0.000 . 902 87 87 ILE HG13 H 1.413 0.000 . 903 87 87 ILE HG2 H 0.906 0.000 . 904 87 87 ILE HD1 H 0.827 0.000 . 905 87 87 ILE C C 173.976 0.057 . 906 87 87 ILE CA C 59.749 0.000 . 907 87 87 ILE CB C 41.898 0.000 . 908 87 87 ILE CG1 C 27.361 0.004 . 909 87 87 ILE CG2 C 17.921 0.000 . 910 87 87 ILE CD1 C 13.901 0.000 . 911 87 87 ILE N N 123.735 0.017 . 912 88 88 GLU H H 8.725 0.003 . 913 88 88 GLU HA H 5.236 0.000 . 914 88 88 GLU HB2 H 1.902 0.000 . 915 88 88 GLU HB3 H 2.078 0.000 . 916 88 88 GLU HG2 H 2.116 0.000 . 917 88 88 GLU C C 175.653 0.026 . 918 88 88 GLU CA C 55.343 0.000 . 919 88 88 GLU CB C 32.476 0.002 . 920 88 88 GLU CG C 37.302 0.000 . 921 88 88 GLU N N 125.601 0.011 . 922 89 89 VAL H H 8.852 0.004 . 923 89 89 VAL HA H 4.792 0.000 . 924 89 89 VAL HB H 2.246 0.000 . 925 89 89 VAL HG1 H 0.809 0.000 . 926 89 89 VAL HG2 H 0.687 0.000 . 927 89 89 VAL C C 175.510 0.000 . 928 89 89 VAL CA C 59.396 0.000 . 929 89 89 VAL CB C 35.902 0.000 . 930 89 89 VAL CG1 C 22.208 0.000 . 931 89 89 VAL CG2 C 20.892 0.000 . 932 89 89 VAL N N 117.850 0.065 . 933 90 90 THR H H 8.920 0.000 . 934 90 90 THR HA H 4.978 0.000 . 935 90 90 THR HG2 H 1.258 0.000 . 936 90 90 THR CA C 62.377 0.000 . 937 90 90 THR CG2 C 22.088 0.000 . 938 90 90 THR N N 112.734 0.000 . 939 91 91 THR H H 7.599 0.000 . 940 91 91 THR HG2 H 1.261 0.000 . 941 91 91 THR CG2 C 22.088 0.000 . 942 91 91 THR N N 109.870 0.000 . 943 95 95 LEU HA H 3.933 0.000 . 944 95 95 LEU HB2 H 2.037 0.000 . 945 95 95 LEU HG H 1.493 0.000 . 946 95 95 LEU HD1 H 0.830 0.000 . 947 95 95 LEU HD2 H 0.890 0.000 . 948 95 95 LEU CA C 59.160 0.000 . 949 95 95 LEU CB C 41.713 0.000 . 950 95 95 LEU CG C 27.423 0.000 . 951 95 95 LEU CD1 C 24.752 0.000 . 952 95 95 LEU CD2 C 26.020 0.000 . 953 96 96 ARG HA H 3.788 0.000 . 954 96 96 ARG HB2 H 1.968 0.000 . 955 96 96 ARG HB3 H 2.035 0.000 . 956 96 96 ARG HD2 H 3.381 0.000 . 957 96 96 ARG HD3 H 3.298 0.000 . 958 96 96 ARG CA C 60.417 0.000 . 959 96 96 ARG CB C 30.172 0.018 . 960 96 96 ARG CD C 43.729 0.025 . 961 98 98 ALA H H 8.092 0.000 . 962 98 98 ALA HA H 4.185 0.000 . 963 98 98 ALA HB H 1.479 0.000 . 964 98 98 ALA C C 181.076 0.000 . 965 98 98 ALA CA C 55.187 0.000 . 966 98 98 ALA CB C 18.774 0.000 . 967 98 98 ALA N N 122.239 0.000 . 968 99 99 VAL H H 8.321 0.003 . 969 99 99 VAL HA H 3.481 0.000 . 970 99 99 VAL HB H 2.126 0.000 . 971 99 99 VAL HG1 H 0.906 0.000 . 972 99 99 VAL HG2 H 0.971 0.000 . 973 99 99 VAL C C 177.115 0.007 . 974 99 99 VAL CA C 66.829 0.000 . 975 99 99 VAL CB C 31.403 0.000 . 976 99 99 VAL CG1 C 21.812 0.000 . 977 99 99 VAL CG2 C 23.946 0.000 . 978 99 99 VAL N N 117.368 0.020 . 979 100 100 ALA H H 7.899 0.003 . 980 100 100 ALA HA H 4.147 0.000 . 981 100 100 ALA HB H 1.556 0.000 . 982 100 100 ALA C C 181.252 0.013 . 983 100 100 ALA CA C 55.578 0.000 . 984 100 100 ALA CB C 18.153 0.000 . 985 100 100 ALA N N 122.313 0.014 . 986 101 101 LYS H H 8.074 0.003 . 987 101 101 LYS HA H 4.131 0.000 . 988 101 101 LYS HB2 H 1.963 0.000 . 989 101 101 LYS HG2 H 1.453 0.000 . 990 101 101 LYS HD2 H 1.729 0.000 . 991 101 101 LYS HE2 H 2.991 0.000 . 992 101 101 LYS C C 179.189 0.000 . 993 101 101 LYS CA C 59.142 0.000 . 994 101 101 LYS CB C 32.321 0.000 . 995 101 101 LYS CG C 25.305 0.000 . 996 101 101 LYS CD C 29.258 0.000 . 997 101 101 LYS CE C 42.078 0.000 . 998 101 101 LYS N N 119.006 0.010 . 999 102 102 ALA H H 7.858 0.002 . 1000 102 102 ALA HA H 4.242 0.000 . 1001 102 102 ALA HB H 1.454 0.000 . 1002 102 102 ALA C C 179.675 0.037 . 1003 102 102 ALA CA C 54.781 0.000 . 1004 102 102 ALA CB C 18.386 0.000 . 1005 102 102 ALA N N 122.306 0.014 . 1006 103 103 ARG H H 8.589 0.002 . 1007 103 103 ARG HA H 4.105 0.000 . 1008 103 103 ARG HB2 H 1.912 0.000 . 1009 103 103 ARG HG2 H 1.828 0.000 . 1010 103 103 ARG HD2 H 3.197 0.000 . 1011 103 103 ARG C C 178.806 0.017 . 1012 103 103 ARG CA C 59.343 0.000 . 1013 103 103 ARG CB C 30.744 0.000 . 1014 103 103 ARG CG C 28.072 0.000 . 1015 103 103 ARG CD C 43.583 0.000 . 1016 103 103 ARG N N 117.955 0.015 . 1017 104 104 GLY H H 8.054 0.002 . 1018 104 104 GLY HA2 H 4.039 0.000 . 1019 104 104 GLY C C 175.738 0.000 . 1020 104 104 GLY CA C 46.798 0.000 . 1021 104 104 GLY N N 106.980 0.016 . 1022 105 105 SER H H 8.045 0.002 . 1023 105 105 SER HA H 4.466 0.000 . 1024 105 105 SER HB2 H 3.987 0.000 . 1025 105 105 SER C C 175.718 0.000 . 1026 105 105 SER CA C 60.351 0.000 . 1027 105 105 SER CB C 63.460 0.000 . 1028 105 105 SER N N 116.290 0.019 . 1029 106 106 TRP H H 8.343 0.003 . 1030 106 106 TRP HA H 4.460 0.000 . 1031 106 106 TRP HB2 H 3.371 0.000 . 1032 106 106 TRP HB3 H 3.472 0.000 . 1033 106 106 TRP HD1 H 7.237 0.000 . 1034 106 106 TRP HE1 H 10.106 0.002 . 1035 106 106 TRP HE3 H 7.549 0.000 . 1036 106 106 TRP HZ2 H 7.300 0.000 . 1037 106 106 TRP HZ3 H 7.068 0.000 . 1038 106 106 TRP HH2 H 7.106 0.000 . 1039 106 106 TRP C C 177.988 0.068 . 1040 106 106 TRP CA C 60.375 0.000 . 1041 106 106 TRP CB C 29.917 0.010 . 1042 106 106 TRP CD1 C 126.860 0.000 . 1043 106 106 TRP CE3 C 120.661 0.000 . 1044 106 106 TRP CZ2 C 114.398 0.000 . 1045 106 106 TRP CZ3 C 121.962 0.000 . 1046 106 106 TRP CH2 C 124.464 0.000 . 1047 106 106 TRP N N 129.732 0.000 . 1048 106 106 TRP NE1 N 129.704 0.000 . 1049 107 107 SER H H 8.333 0.002 . 1050 107 107 SER HA H 4.210 0.000 . 1051 107 107 SER HB2 H 3.978 0.000 . 1052 107 107 SER HB3 H 4.047 0.000 . 1053 107 107 SER C C 175.214 0.000 . 1054 107 107 SER CA C 60.558 0.000 . 1055 107 107 SER CB C 63.515 0.004 . 1056 107 107 SER N N 115.437 0.008 . 1057 108 108 LEU H H 7.788 0.002 . 1058 108 108 LEU HA H 4.210 0.000 . 1059 108 108 LEU HB2 H 1.653 0.000 . 1060 108 108 LEU HB3 H 1.773 0.000 . 1061 108 108 LEU HG H 1.724 0.000 . 1062 108 108 LEU HD1 H 0.905 0.000 . 1063 108 108 LEU HD2 H 0.961 0.000 . 1064 108 108 LEU C C 178.160 0.024 . 1065 108 108 LEU CA C 56.532 0.000 . 1066 108 108 LEU CB C 42.333 0.003 . 1067 108 108 LEU CG C 27.061 0.000 . 1068 108 108 LEU CD1 C 23.603 0.000 . 1069 108 108 LEU CD2 C 25.054 0.000 . 1070 108 108 LEU N N 122.109 0.021 . 1071 109 109 GLU H H 7.850 0.002 . 1072 109 109 GLU HA H 4.119 0.000 . 1073 109 109 GLU HB2 H 1.823 0.000 . 1074 109 109 GLU HG2 H 2.092 0.000 . 1075 109 109 GLU HG3 H 2.249 0.000 . 1076 109 109 GLU C C 176.486 0.026 . 1077 109 109 GLU CA C 56.974 0.000 . 1078 109 109 GLU CB C 30.414 0.000 . 1079 109 109 GLU CG C 36.156 0.004 . 1080 109 109 GLU N N 118.605 0.015 . 1081 110 110 HIS H H 7.994 0.002 . 1082 110 110 HIS HA H 4.407 0.000 . 1083 110 110 HIS HB2 H 2.525 0.000 . 1084 110 110 HIS HB3 H 2.928 0.000 . 1085 110 110 HIS HD2 H 6.848 0.000 . 1086 110 110 HIS CA C 55.974 0.000 . 1087 110 110 HIS CB C 28.838 0.029 . 1088 110 110 HIS CD2 C 119.638 0.000 . 1089 110 110 HIS N N 117.583 0.013 . 1090 111 111 HIS H H 8.175 0.001 . 1091 111 111 HIS HA H 4.586 0.000 . 1092 111 111 HIS HB2 H 3.070 0.000 . 1093 111 111 HIS HB3 H 3.161 0.000 . 1094 111 111 HIS HD2 H 7.032 0.000 . 1095 111 111 HIS CA C 55.873 0.000 . 1096 111 111 HIS CB C 29.678 0.008 . 1097 111 111 HIS CD2 C 119.713 0.000 . 1098 111 111 HIS N N 119.206 0.005 . 1099 112 112 HIS H H 8.471 0.002 . 1100 112 112 HIS HA H 4.658 0.000 . 1101 112 112 HIS HB2 H 3.101 0.000 . 1102 112 112 HIS HB3 H 3.148 0.000 . 1103 112 112 HIS HD2 H 7.106 0.000 . 1104 112 112 HIS CA C 55.812 0.000 . 1105 112 112 HIS CB C 29.804 0.000 . 1106 112 112 HIS CD2 C 119.782 0.000 . 1107 112 112 HIS N N 119.773 0.026 . 1108 113 113 HIS H H 8.570 0.004 . 1109 113 113 HIS HD2 H 7.154 0.000 . 1110 113 113 HIS CD2 C 119.826 0.000 . 1111 113 113 HIS N N 120.435 0.006 . 1112 114 114 HIS HA H 4.668 0.000 . 1113 114 114 HIS HB2 H 3.183 0.000 . 1114 114 114 HIS HB3 H 3.238 0.000 . 1115 114 114 HIS HD2 H 7.228 0.000 . 1116 114 114 HIS CA C 55.921 0.000 . 1117 114 114 HIS CB C 29.837 0.000 . 1118 114 114 HIS CD2 C 119.875 0.000 . 1119 115 115 HIS H H 8.269 0.002 . 1120 115 115 HIS HA H 4.482 0.000 . 1121 115 115 HIS HB2 H 3.138 0.000 . 1122 115 115 HIS HB3 H 3.274 0.000 . 1123 115 115 HIS CA C 57.316 0.000 . 1124 115 115 HIS CB C 30.086 0.014 . 1125 115 115 HIS N N 125.265 0.013 . stop_ save_