data_30395 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a phosphate-loop protein ; _BMRB_accession_number 30395 _BMRB_flat_file_name bmr30395.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" 553 "13C chemical shifts" 460 "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 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 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-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-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 TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _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_4 _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_5 _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_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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 HNCACB' '3D CBCA(CO)NH' '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 8.493 0.002 . 86 8 8 VAL HA H 4.655 0.000 . 87 8 8 VAL HB H 2.136 0.000 . 88 8 8 VAL HG1 H 0.970 0.000 . 89 8 8 VAL C C 175.817 0.010 . 90 8 8 VAL CA C 61.627 0.000 . 91 8 8 VAL CB C 32.593 0.000 . 92 8 8 VAL CG1 C 22.058 0.000 . 93 8 8 VAL N N 126.321 0.018 . 94 9 9 GLY H H 8.403 0.003 . 95 9 9 GLY HA2 H 3.695 0.000 . 96 9 9 GLY HA3 H 4.179 0.000 . 97 9 9 GLY C C 170.618 0.000 . 98 9 9 GLY CA C 44.188 0.005 . 99 9 9 GLY N N 112.117 0.056 . 100 10 10 PRO HA H 4.585 0.000 . 101 10 10 PRO HB2 H 2.242 0.000 . 102 10 10 PRO HB3 H 2.522 0.000 . 103 10 10 PRO HG2 H 1.951 0.000 . 104 10 10 PRO HG3 H 2.017 0.000 . 105 10 10 PRO HD2 H 3.617 0.000 . 106 10 10 PRO HD3 H 3.688 0.000 . 107 10 10 PRO C C 176.954 0.000 . 108 10 10 PRO CA C 62.468 0.000 . 109 10 10 PRO CB C 35.233 0.019 . 110 10 10 PRO CG C 25.026 0.000 . 111 10 10 PRO CD C 50.621 0.005 . 112 11 11 SER H H 8.780 0.002 . 113 11 11 SER HA H 4.517 0.000 . 114 11 11 SER HB2 H 3.883 0.000 . 115 11 11 SER HB3 H 3.943 0.000 . 116 11 11 SER C C 176.325 0.000 . 117 11 11 SER CA C 58.775 0.000 . 118 11 11 SER CB C 64.110 0.000 . 119 11 11 SER N N 116.261 0.017 . 120 12 12 GLY H H 8.966 0.002 . 121 12 12 GLY HA2 H 3.958 0.000 . 122 12 12 GLY HA3 H 4.074 0.000 . 123 12 12 GLY C C 174.423 0.010 . 124 12 12 GLY CA C 45.230 0.015 . 125 12 12 GLY N N 113.566 0.013 . 126 13 13 ALA H H 8.349 0.002 . 127 13 13 ALA HA H 4.391 0.000 . 128 13 13 ALA HB H 1.441 0.000 . 129 13 13 ALA C C 178.167 0.022 . 130 13 13 ALA CA C 52.874 0.000 . 131 13 13 ALA CB C 18.947 0.000 . 132 13 13 ALA N N 124.442 0.013 . 133 14 14 GLY H H 8.610 0.002 . 134 14 14 GLY HA2 H 3.952 0.000 . 135 14 14 GLY HA3 H 4.124 0.000 . 136 14 14 GLY C C 174.435 0.007 . 137 14 14 GLY CA C 45.657 0.000 . 138 14 14 GLY N N 109.609 0.014 . 139 15 15 LYS H H 8.228 0.002 . 140 15 15 LYS HA H 4.403 0.000 . 141 15 15 LYS HB2 H 1.894 0.000 . 142 15 15 LYS HB3 H 1.997 0.000 . 143 15 15 LYS HG2 H 1.445 0.000 . 144 15 15 LYS HD2 H 1.692 0.000 . 145 15 15 LYS HD3 H 1.753 0.000 . 146 15 15 LYS HE2 H 3.011 0.000 . 147 15 15 LYS C C 178.136 0.021 . 148 15 15 LYS CA C 56.565 0.000 . 149 15 15 LYS CB C 33.002 0.001 . 150 15 15 LYS CG C 24.771 0.000 . 151 15 15 LYS CD C 28.907 0.000 . 152 15 15 LYS CE C 41.979 0.000 . 153 15 15 LYS N N 120.635 0.016 . 154 16 16 THR H H 8.100 0.002 . 155 16 16 THR HA H 4.348 0.000 . 156 16 16 THR HB H 4.129 0.000 . 157 16 16 THR HG2 H 1.350 0.000 . 158 16 16 THR C C 176.948 0.014 . 159 16 16 THR CA C 63.272 0.000 . 160 16 16 THR CB C 69.387 0.000 . 161 16 16 THR CG2 C 22.112 0.000 . 162 16 16 THR N N 114.958 0.015 . 163 17 17 THR H H 8.240 0.002 . 164 17 17 THR HA H 4.343 0.000 . 165 17 17 THR HB H 4.164 0.000 . 166 17 17 THR HG2 H 1.392 0.000 . 167 17 17 THR C C 176.224 0.013 . 168 17 17 THR CA C 62.484 0.000 . 169 17 17 THR CB C 70.569 0.000 . 170 17 17 THR CG2 C 22.117 0.000 . 171 17 17 THR N N 117.036 0.008 . 172 18 18 LEU H H 8.536 0.006 . 173 18 18 LEU HA H 4.021 0.000 . 174 18 18 LEU HB2 H 1.616 0.000 . 175 18 18 LEU HB3 H 1.759 0.000 . 176 18 18 LEU HG H 1.729 0.000 . 177 18 18 LEU HD1 H 0.762 0.000 . 178 18 18 LEU HD2 H 0.833 0.000 . 179 18 18 LEU C C 178.743 0.014 . 180 18 18 LEU CA C 58.308 0.000 . 181 18 18 LEU CB C 41.431 0.013 . 182 18 18 LEU CG C 26.801 0.000 . 183 18 18 LEU CD1 C 23.143 0.000 . 184 18 18 LEU CD2 C 25.393 0.000 . 185 18 18 LEU N N 121.435 0.119 . 186 19 19 ASP H H 8.316 0.002 . 187 19 19 ASP HA H 4.374 0.000 . 188 19 19 ASP HB2 H 2.646 0.000 . 189 19 19 ASP HB3 H 2.836 0.000 . 190 19 19 ASP C C 179.319 0.019 . 191 19 19 ASP CA C 57.169 0.000 . 192 19 19 ASP CB C 40.446 0.000 . 193 19 19 ASP N N 116.751 0.017 . 194 20 20 GLU H H 7.778 0.002 . 195 20 20 GLU HA H 4.252 0.000 . 196 20 20 GLU HB2 H 2.130 0.000 . 197 20 20 GLU HB3 H 2.250 0.000 . 198 20 20 GLU HG2 H 2.375 0.000 . 199 20 20 GLU C C 178.965 0.039 . 200 20 20 GLU CA C 59.187 0.000 . 201 20 20 GLU CB C 29.574 0.006 . 202 20 20 GLU CG C 36.025 0.000 . 203 20 20 GLU N N 121.187 0.009 . 204 21 21 LEU H H 7.991 0.002 . 205 21 21 LEU HA H 4.103 0.000 . 206 21 21 LEU HB2 H 1.456 0.000 . 207 21 21 LEU HB3 H 2.007 0.000 . 208 21 21 LEU HG H 1.917 0.000 . 209 21 21 LEU HD1 H 0.885 0.000 . 210 21 21 LEU HD2 H 0.903 0.000 . 211 21 21 LEU C C 179.702 0.029 . 212 21 21 LEU CA C 57.986 0.000 . 213 21 21 LEU CB C 42.227 0.005 . 214 21 21 LEU CG C 26.973 0.000 . 215 21 21 LEU CD1 C 25.231 0.000 . 216 21 21 LEU CD2 C 23.073 0.000 . 217 21 21 LEU N N 120.429 0.020 . 218 22 22 ALA H H 8.367 0.002 . 219 22 22 ALA HA H 3.868 0.000 . 220 22 22 ALA HB H 1.403 0.000 . 221 22 22 ALA C C 179.551 0.066 . 222 22 22 ALA CA C 55.408 0.000 . 223 22 22 ALA CB C 17.969 0.000 . 224 22 22 ALA N N 121.336 0.016 . 225 23 23 ARG H H 7.872 0.001 . 226 23 23 ARG HA H 3.976 0.000 . 227 23 23 ARG HB2 H 1.997 0.000 . 228 23 23 ARG HG2 H 1.577 0.000 . 229 23 23 ARG HG3 H 1.792 0.000 . 230 23 23 ARG HD2 H 3.187 0.000 . 231 23 23 ARG HD3 H 3.290 0.000 . 232 23 23 ARG HE H 7.763 0.000 . 233 23 23 ARG C C 179.418 0.016 . 234 23 23 ARG CA C 59.685 0.000 . 235 23 23 ARG CB C 30.084 0.000 . 236 23 23 ARG CG C 27.583 0.000 . 237 23 23 ARG CD C 43.339 0.017 . 238 23 23 ARG N N 119.664 0.007 . 239 23 23 ARG NE N 83.816 0.000 . 240 24 24 LYS H H 8.203 0.001 . 241 24 24 LYS HA H 4.044 0.000 . 242 24 24 LYS HB2 H 1.930 0.000 . 243 24 24 LYS HG2 H 1.467 0.000 . 244 24 24 LYS HG3 H 1.586 0.000 . 245 24 24 LYS HD2 H 1.728 0.000 . 246 24 24 LYS HE2 H 2.993 0.000 . 247 24 24 LYS C C 179.102 0.072 . 248 24 24 LYS CA C 59.241 0.000 . 249 24 24 LYS CB C 32.277 0.000 . 250 24 24 LYS CG C 25.165 0.006 . 251 24 24 LYS CD C 29.333 0.000 . 252 24 24 LYS CE C 42.071 0.000 . 253 24 24 LYS N N 120.153 0.000 . 254 25 25 ALA H H 8.388 0.002 . 255 25 25 ALA HA H 3.943 0.000 . 256 25 25 ALA HB H 1.366 0.000 . 257 25 25 ALA C C 178.330 0.018 . 258 25 25 ALA CA C 55.495 0.000 . 259 25 25 ALA CB C 18.199 0.000 . 260 25 25 ALA N N 120.989 0.046 . 261 26 26 LYS H H 7.539 0.002 . 262 26 26 LYS HA H 3.950 0.000 . 263 26 26 LYS HB2 H 1.831 0.000 . 264 26 26 LYS HB3 H 2.063 0.000 . 265 26 26 LYS HG2 H 1.549 0.000 . 266 26 26 LYS HD2 H 1.926 0.000 . 267 26 26 LYS HE2 H 3.089 0.000 . 268 26 26 LYS C C 178.089 0.013 . 269 26 26 LYS CA C 57.473 0.000 . 270 26 26 LYS CB C 32.551 0.006 . 271 26 26 LYS CG C 24.777 0.000 . 272 26 26 LYS CD C 29.289 0.000 . 273 26 26 LYS CE C 42.385 0.000 . 274 26 26 LYS N N 116.671 0.024 . 275 27 27 GLU H H 7.519 0.002 . 276 27 27 GLU HA H 3.998 0.000 . 277 27 27 GLU HB2 H 2.140 0.000 . 278 27 27 GLU HB3 H 2.230 0.000 . 279 27 27 GLU HG2 H 2.478 0.000 . 280 27 27 GLU HG3 H 2.272 0.000 . 281 27 27 GLU C C 178.796 0.004 . 282 27 27 GLU CA C 58.873 0.000 . 283 27 27 GLU CB C 29.757 0.005 . 284 27 27 GLU CG C 36.596 0.004 . 285 27 27 GLU N N 116.788 0.018 . 286 28 28 GLU H H 7.870 0.003 . 287 28 28 GLU HA H 4.240 0.000 . 288 28 28 GLU HB2 H 2.129 0.000 . 289 28 28 GLU HG2 H 2.457 0.000 . 290 28 28 GLU C C 177.329 0.021 . 291 28 28 GLU CA C 58.012 0.000 . 292 28 28 GLU CB C 30.611 0.000 . 293 28 28 GLU CG C 35.942 0.000 . 294 28 28 GLU N N 116.290 0.013 . 295 29 29 VAL H H 8.175 0.001 . 296 29 29 VAL HA H 4.428 0.000 . 297 29 29 VAL HB H 2.266 0.000 . 298 29 29 VAL HG1 H 0.850 0.000 . 299 29 29 VAL HG2 H 0.865 0.000 . 300 29 29 VAL C C 172.518 0.000 . 301 29 29 VAL CA C 58.848 0.000 . 302 29 29 VAL CB C 31.195 0.000 . 303 29 29 VAL CG1 C 20.564 0.000 . 304 29 29 VAL CG2 C 24.589 0.000 . 305 29 29 VAL N N 118.158 0.060 . 306 30 30 PRO HA H 4.728 0.000 . 307 30 30 PRO HB2 H 1.953 0.000 . 308 30 30 PRO HB3 H 2.419 0.000 . 309 30 30 PRO HG2 H 1.967 0.000 . 310 30 30 PRO HG3 H 2.025 0.000 . 311 30 30 PRO HD2 H 3.397 0.000 . 312 30 30 PRO HD3 H 3.621 0.000 . 313 30 30 PRO C C 177.774 0.000 . 314 30 30 PRO CA C 65.107 0.000 . 315 30 30 PRO CB C 32.302 0.000 . 316 30 30 PRO CG C 27.354 0.003 . 317 30 30 PRO CD C 50.164 0.000 . 318 31 31 ASP H H 8.700 0.002 . 319 31 31 ASP HA H 4.659 0.000 . 320 31 31 ASP HB2 H 2.666 0.000 . 321 31 31 ASP HB3 H 2.815 0.000 . 322 31 31 ASP C C 176.227 0.008 . 323 31 31 ASP CA C 53.033 0.000 . 324 31 31 ASP CB C 39.770 0.003 . 325 31 31 ASP N N 114.188 0.015 . 326 32 32 ALA H H 7.844 0.002 . 327 32 32 ALA HA H 4.608 0.000 . 328 32 32 ALA HB H 1.243 0.000 . 329 32 32 ALA C C 177.321 0.013 . 330 32 32 ALA CA C 51.696 0.000 . 331 32 32 ALA CB C 21.095 0.000 . 332 32 32 ALA N N 122.635 0.015 . 333 33 33 GLU H H 7.816 0.002 . 334 33 33 GLU HA H 4.538 0.000 . 335 33 33 GLU HB2 H 1.875 0.000 . 336 33 33 GLU HB3 H 1.963 0.000 . 337 33 33 GLU HG2 H 2.265 0.000 . 338 33 33 GLU C C 174.952 0.019 . 339 33 33 GLU CA C 55.454 0.000 . 340 33 33 GLU CB C 30.706 0.010 . 341 33 33 GLU CG C 36.189 0.000 . 342 33 33 GLU N N 119.079 0.023 . 343 34 34 ILE H H 8.793 0.002 . 344 34 34 ILE HA H 4.998 0.000 . 345 34 34 ILE HB H 2.004 0.000 . 346 34 34 ILE HG12 H 1.349 0.000 . 347 34 34 ILE HG13 H 1.559 0.000 . 348 34 34 ILE HG2 H 0.913 0.000 . 349 34 34 ILE HD1 H 0.638 0.000 . 350 34 34 ILE C C 177.057 0.003 . 351 34 34 ILE CA C 59.066 0.000 . 352 34 34 ILE CB C 37.319 0.000 . 353 34 34 ILE CG1 C 28.686 0.004 . 354 34 34 ILE CG2 C 18.419 0.000 . 355 34 34 ILE CD1 C 11.188 0.000 . 356 34 34 ILE N N 124.649 0.013 . 357 35 35 ARG H H 9.373 0.000 . 358 35 35 ARG HA H 5.018 0.000 . 359 35 35 ARG HB2 H 1.800 0.000 . 360 35 35 ARG HB3 H 1.559 0.000 . 361 35 35 ARG HG2 H 1.329 0.000 . 362 35 35 ARG HG3 H 1.519 0.000 . 363 35 35 ARG HD2 H 3.084 0.000 . 364 35 35 ARG HD3 H 3.516 0.000 . 365 35 35 ARG HE H 9.018 0.000 . 366 35 35 ARG C C 174.837 0.000 . 367 35 35 ARG CA C 52.526 0.000 . 368 35 35 ARG CB C 33.798 0.014 . 369 35 35 ARG CG C 27.266 0.019 . 370 35 35 ARG CD C 42.141 0.016 . 371 35 35 ARG N N 128.150 0.000 . 372 35 35 ARG NE N 86.302 0.000 . 373 36 36 THR H H 8.498 0.002 . 374 36 36 THR HA H 5.121 0.000 . 375 36 36 THR HB H 4.052 0.000 . 376 36 36 THR HG2 H 1.137 0.000 . 377 36 36 THR C C 174.224 0.072 . 378 36 36 THR CA C 60.795 0.000 . 379 36 36 THR CB C 70.291 0.000 . 380 36 36 THR CG2 C 21.995 0.000 . 381 36 36 THR N N 114.105 0.014 . 382 37 37 VAL H H 8.795 0.002 . 383 37 37 VAL HA H 4.574 0.000 . 384 37 37 VAL HB H 1.886 0.000 . 385 37 37 VAL HG1 H 0.910 0.000 . 386 37 37 VAL HG2 H 0.747 0.000 . 387 37 37 VAL C C 174.302 0.009 . 388 37 37 VAL CA C 60.616 0.000 . 389 37 37 VAL CB C 35.886 0.000 . 390 37 37 VAL CG1 C 22.566 0.000 . 391 37 37 VAL CG2 C 22.374 0.000 . 392 37 37 VAL N N 121.525 0.022 . 393 38 38 THR H H 9.748 0.002 . 394 38 38 THR HA H 4.750 0.000 . 395 38 38 THR HB H 4.373 0.000 . 396 38 38 THR HG2 H 1.176 0.000 . 397 38 38 THR C C 174.345 0.006 . 398 38 38 THR CA C 62.059 0.000 . 399 38 38 THR CB C 70.939 0.000 . 400 38 38 THR CG2 C 22.231 0.000 . 401 38 38 THR N N 116.669 0.016 . 402 39 39 THR H H 7.708 0.002 . 403 39 39 THR HA H 4.862 0.000 . 404 39 39 THR HB H 4.750 0.000 . 405 39 39 THR HG2 H 1.330 0.000 . 406 39 39 THR C C 175.240 0.010 . 407 39 39 THR CA C 59.280 0.000 . 408 39 39 THR CB C 74.276 0.000 . 409 39 39 THR CG2 C 21.774 0.000 . 410 39 39 THR N N 110.727 0.010 . 411 40 40 LYS H H 9.216 0.002 . 412 40 40 LYS HA H 3.823 0.000 . 413 40 40 LYS HB2 H 1.804 0.000 . 414 40 40 LYS HB3 H 1.880 0.000 . 415 40 40 LYS HG2 H 1.366 0.000 . 416 40 40 LYS HG3 H 1.486 0.000 . 417 40 40 LYS HD2 H 1.752 0.000 . 418 40 40 LYS HE2 H 2.997 0.000 . 419 40 40 LYS C C 178.353 0.017 . 420 40 40 LYS CA C 60.160 0.000 . 421 40 40 LYS CB C 32.011 0.002 . 422 40 40 LYS CG C 25.561 0.009 . 423 40 40 LYS CD C 29.669 0.000 . 424 40 40 LYS CE C 41.987 0.000 . 425 40 40 LYS N N 121.234 0.020 . 426 41 41 GLU H H 8.535 0.002 . 427 41 41 GLU HA H 4.016 0.000 . 428 41 41 GLU HB2 H 2.164 0.000 . 429 41 41 GLU HB3 H 1.989 0.000 . 430 41 41 GLU HG2 H 2.313 0.000 . 431 41 41 GLU HG3 H 2.519 0.000 . 432 41 41 GLU C C 179.515 0.032 . 433 41 41 GLU CA C 60.666 0.000 . 434 41 41 GLU CB C 28.704 0.007 . 435 41 41 GLU CG C 37.230 0.007 . 436 41 41 GLU N N 120.332 0.019 . 437 42 42 ASP H H 8.120 0.002 . 438 42 42 ASP HA H 4.458 0.000 . 439 42 42 ASP HB2 H 2.968 0.000 . 440 42 42 ASP HB3 H 3.196 0.000 . 441 42 42 ASP C C 178.182 0.016 . 442 42 42 ASP CA C 57.177 0.000 . 443 42 42 ASP CB C 41.823 0.003 . 444 42 42 ASP N N 120.191 0.125 . 445 43 43 ALA H H 7.859 0.002 . 446 43 43 ALA HA H 3.837 0.000 . 447 43 43 ALA HB H 1.544 0.000 . 448 43 43 ALA C C 178.047 0.007 . 449 43 43 ALA CA C 55.506 0.000 . 450 43 43 ALA CB C 18.955 0.000 . 451 43 43 ALA N N 121.269 0.010 . 452 44 44 LYS H H 7.875 0.002 . 453 44 44 LYS HA H 3.840 0.000 . 454 44 44 LYS HB2 H 1.970 0.000 . 455 44 44 LYS HG2 H 1.585 0.000 . 456 44 44 LYS HG3 H 1.427 0.000 . 457 44 44 LYS HD2 H 1.729 0.000 . 458 44 44 LYS HE2 H 2.991 0.000 . 459 44 44 LYS C C 178.263 0.059 . 460 44 44 LYS CA C 59.875 0.000 . 461 44 44 LYS CB C 32.521 0.000 . 462 44 44 LYS CG C 25.382 0.005 . 463 44 44 LYS CD C 29.539 0.000 . 464 44 44 LYS CE C 42.047 0.000 . 465 44 44 LYS N N 117.829 0.017 . 466 45 45 ARG H H 7.778 0.002 . 467 45 45 ARG HA H 4.187 0.000 . 468 45 45 ARG HB2 H 2.024 0.000 . 469 45 45 ARG HG2 H 1.844 0.000 . 470 45 45 ARG HD2 H 3.318 0.000 . 471 45 45 ARG HE H 7.539 0.000 . 472 45 45 ARG C C 180.016 0.011 . 473 45 45 ARG CA C 59.675 0.000 . 474 45 45 ARG CB C 30.346 0.000 . 475 45 45 ARG CG C 27.840 0.000 . 476 45 45 ARG CD C 43.430 0.000 . 477 45 45 ARG N N 118.817 0.005 . 478 45 45 ARG NE N 84.325 0.000 . 479 46 46 VAL H H 8.342 0.002 . 480 46 46 VAL HA H 3.864 0.000 . 481 46 46 VAL HB H 2.043 0.000 . 482 46 46 VAL HG1 H 0.821 0.000 . 483 46 46 VAL HG2 H 1.005 0.000 . 484 46 46 VAL C C 177.475 0.003 . 485 46 46 VAL CA C 66.148 0.000 . 486 46 46 VAL CB C 31.134 0.000 . 487 46 46 VAL CG1 C 21.673 0.000 . 488 46 46 VAL CG2 C 23.955 0.000 . 489 46 46 VAL N N 120.152 0.029 . 490 47 47 ALA H H 8.341 0.002 . 491 47 47 ALA HA H 3.932 0.000 . 492 47 47 ALA HB H 1.583 0.000 . 493 47 47 ALA C C 179.511 0.010 . 494 47 47 ALA CA C 55.515 0.000 . 495 47 47 ALA CB C 19.659 0.000 . 496 47 47 ALA N N 123.317 0.005 . 497 48 48 GLU H H 8.183 0.003 . 498 48 48 GLU HA H 4.098 0.000 . 499 48 48 GLU HB2 H 2.082 0.000 . 500 48 48 GLU HB3 H 2.252 0.000 . 501 48 48 GLU HG2 H 2.630 0.000 . 502 48 48 GLU HG3 H 2.294 0.000 . 503 48 48 GLU C C 179.407 0.016 . 504 48 48 GLU CA C 59.470 0.000 . 505 48 48 GLU CB C 29.288 0.003 . 506 48 48 GLU CG C 36.984 0.042 . 507 48 48 GLU N N 117.379 0.014 . 508 49 49 GLU H H 8.050 0.002 . 509 49 49 GLU HA H 3.981 0.000 . 510 49 49 GLU HB2 H 2.109 0.000 . 511 49 49 GLU HB3 H 2.245 0.000 . 512 49 49 GLU HG2 H 2.099 0.000 . 513 49 49 GLU C C 178.075 0.018 . 514 49 49 GLU CA C 59.560 0.000 . 515 49 49 GLU CB C 29.224 0.003 . 516 49 49 GLU CG C 36.267 0.000 . 517 49 49 GLU N N 121.426 0.012 . 518 50 50 ALA H H 8.665 0.002 . 519 50 50 ALA HA H 3.747 0.000 . 520 50 50 ALA HB H 1.307 0.000 . 521 50 50 ALA C C 179.167 0.001 . 522 50 50 ALA CA C 55.334 0.000 . 523 50 50 ALA CB C 17.480 0.000 . 524 50 50 ALA N N 121.242 0.016 . 525 51 51 GLU H H 7.873 0.002 . 526 51 51 GLU HA H 4.155 0.000 . 527 51 51 GLU HB2 H 2.135 0.000 . 528 51 51 GLU HB3 H 2.241 0.000 . 529 51 51 GLU HG2 H 2.440 0.000 . 530 51 51 GLU C C 179.502 0.070 . 531 51 51 GLU CA C 59.174 0.000 . 532 51 51 GLU CB C 29.955 0.002 . 533 51 51 GLU CG C 35.957 0.000 . 534 51 51 GLU N N 117.399 0.014 . 535 52 52 ARG H H 8.318 0.003 . 536 52 52 ARG HA H 4.126 0.000 . 537 52 52 ARG HB2 H 1.940 0.000 . 538 52 52 ARG HB3 H 2.012 0.000 . 539 52 52 ARG HG2 H 1.716 0.000 . 540 52 52 ARG HD2 H 3.267 0.000 . 541 52 52 ARG HE H 7.544 0.000 . 542 52 52 ARG C C 178.327 0.010 . 543 52 52 ARG CA C 59.176 0.000 . 544 52 52 ARG CB C 30.456 0.000 . 545 52 52 ARG CG C 27.677 0.000 . 546 52 52 ARG CD C 43.540 0.000 . 547 52 52 ARG N N 120.556 0.150 . 548 52 52 ARG NE N 84.529 0.000 . 549 53 53 ARG H H 8.290 0.002 . 550 53 53 ARG HA H 4.280 0.000 . 551 53 53 ARG HB2 H 2.023 0.000 . 552 53 53 ARG HB3 H 1.639 0.000 . 553 53 53 ARG HG2 H 1.821 0.000 . 554 53 53 ARG HG3 H 1.660 0.000 . 555 53 53 ARG HD2 H 3.147 0.000 . 556 53 53 ARG HE H 7.764 0.000 . 557 53 53 ARG C C 175.472 0.003 . 558 53 53 ARG CA C 55.698 0.000 . 559 53 53 ARG CB C 29.575 0.004 . 560 53 53 ARG CG C 27.683 0.018 . 561 53 53 ARG CD C 43.387 0.000 . 562 53 53 ARG N N 114.997 0.034 . 563 53 53 ARG NE N 84.732 0.000 . 564 54 54 ASN H H 7.851 0.002 . 565 54 54 ASN HA H 4.400 0.000 . 566 54 54 ASN HB2 H 2.734 0.000 . 567 54 54 ASN HB3 H 2.947 0.000 . 568 54 54 ASN HD21 H 6.810 0.000 . 569 54 54 ASN HD22 H 7.495 0.000 . 570 54 54 ASN C C 174.640 0.015 . 571 54 54 ASN CA C 53.971 0.000 . 572 54 54 ASN CB C 37.259 0.010 . 573 54 54 ASN N N 116.674 0.016 . 574 54 54 ASN ND2 N 111.781 0.000 . 575 55 55 ALA H H 8.080 0.002 . 576 55 55 ALA HA H 3.817 0.000 . 577 55 55 ALA HB H 1.099 0.000 . 578 55 55 ALA C C 176.443 0.022 . 579 55 55 ALA CA C 53.409 0.000 . 580 55 55 ALA CB C 18.388 0.000 . 581 55 55 ALA N N 118.594 0.015 . 582 56 56 ASP H H 8.698 0.002 . 583 56 56 ASP HA H 4.761 0.000 . 584 56 56 ASP HB2 H 2.376 0.000 . 585 56 56 ASP HB3 H 2.494 0.000 . 586 56 56 ASP C C 176.545 0.070 . 587 56 56 ASP CA C 57.114 0.000 . 588 56 56 ASP CB C 43.586 0.009 . 589 56 56 ASP N N 120.223 0.008 . 590 57 57 ILE H H 7.634 0.003 . 591 57 57 ILE HA H 4.883 0.000 . 592 57 57 ILE HB H 1.593 0.000 . 593 57 57 ILE HG12 H 0.895 0.000 . 594 57 57 ILE HG13 H 1.280 0.000 . 595 57 57 ILE HG2 H 0.731 0.000 . 596 57 57 ILE HD1 H 0.683 0.000 . 597 57 57 ILE C C 173.372 0.028 . 598 57 57 ILE CA C 59.464 0.000 . 599 57 57 ILE CB C 42.420 0.000 . 600 57 57 ILE CG1 C 27.712 0.021 . 601 57 57 ILE CG2 C 17.684 0.000 . 602 57 57 ILE CD1 C 13.879 0.000 . 603 57 57 ILE N N 115.900 0.037 . 604 58 58 VAL H H 8.829 0.002 . 605 58 58 VAL HA H 5.024 0.000 . 606 58 58 VAL HB H 1.850 0.000 . 607 58 58 VAL HG1 H 0.644 0.000 . 608 58 58 VAL HG2 H 0.701 0.000 . 609 58 58 VAL C C 174.388 0.000 . 610 58 58 VAL CA C 60.563 0.000 . 611 58 58 VAL CB C 33.542 0.000 . 612 58 58 VAL CG1 C 21.091 0.000 . 613 58 58 VAL CG2 C 21.198 0.000 . 614 58 58 VAL N N 126.174 0.032 . 615 59 59 VAL H H 8.999 0.002 . 616 59 59 VAL HA H 4.786 0.000 . 617 59 59 VAL HB H 1.908 0.000 . 618 59 59 VAL HG1 H 0.695 0.000 . 619 59 59 VAL C C 174.404 0.007 . 620 59 59 VAL CA C 60.221 0.000 . 621 59 59 VAL CB C 33.357 0.000 . 622 59 59 VAL CG1 C 21.092 0.000 . 623 59 59 VAL N N 127.200 0.016 . 624 60 60 ILE H H 9.357 0.004 . 625 60 60 ILE HA H 4.722 0.000 . 626 60 60 ILE HB H 1.814 0.000 . 627 60 60 ILE HG12 H 0.758 0.000 . 628 60 60 ILE HG13 H 1.541 0.000 . 629 60 60 ILE HG2 H 0.800 0.000 . 630 60 60 ILE HD1 H 0.756 0.000 . 631 60 60 ILE C C 174.811 0.056 . 632 60 60 ILE CA C 60.582 0.000 . 633 60 60 ILE CB C 39.225 0.000 . 634 60 60 ILE CG1 C 28.059 0.006 . 635 60 60 ILE CG2 C 18.008 0.000 . 636 60 60 ILE CD1 C 14.258 0.000 . 637 60 60 ILE N N 128.112 0.011 . 638 61 61 VAL H H 9.418 0.003 . 639 61 61 VAL HA H 4.633 0.000 . 640 61 61 VAL HB H 2.090 0.000 . 641 61 61 VAL HG1 H 0.770 0.000 . 642 61 61 VAL C C 174.986 0.044 . 643 61 61 VAL CA C 60.675 0.000 . 644 61 61 VAL CB C 32.557 0.000 . 645 61 61 VAL CG1 C 20.900 0.000 . 646 61 61 VAL N N 129.890 0.019 . 647 62 62 GLY H H 8.398 0.003 . 648 62 62 GLY HA2 H 3.919 0.000 . 649 62 62 GLY HA3 H 4.606 0.000 . 650 62 62 GLY C C 170.985 0.000 . 651 62 62 GLY CA C 44.557 0.004 . 652 62 62 GLY N N 113.924 0.018 . 653 63 63 PRO HA H 4.663 0.000 . 654 63 63 PRO HB2 H 2.003 0.000 . 655 63 63 PRO HB3 H 2.344 0.000 . 656 63 63 PRO HG2 H 2.000 0.000 . 657 63 63 PRO HD2 H 3.637 0.000 . 658 63 63 PRO C C 177.229 0.000 . 659 63 63 PRO CA C 62.709 0.000 . 660 63 63 PRO CB C 32.518 0.016 . 661 63 63 PRO CG C 27.383 0.000 . 662 63 63 PRO CD C 49.811 0.000 . 663 64 64 SER H H 8.639 0.003 . 664 64 64 SER HA H 4.480 0.000 . 665 64 64 SER HB2 H 3.957 0.000 . 666 64 64 SER C C 175.342 0.034 . 667 64 64 SER CA C 58.525 0.000 . 668 64 64 SER CB C 64.007 0.000 . 669 64 64 SER N N 115.913 0.034 . 670 65 65 GLY H H 8.624 0.001 . 671 65 65 GLY HA2 H 4.243 0.000 . 672 65 65 GLY HA3 H 3.977 0.000 . 673 65 65 GLY C C 174.974 0.000 . 674 65 65 GLY CA C 45.566 0.006 . 675 65 65 GLY N N 110.945 0.033 . 676 66 66 SER H H 8.507 0.003 . 677 66 66 SER HA H 4.440 0.000 . 678 66 66 SER HB2 H 3.944 0.000 . 679 66 66 SER C C 175.651 0.000 . 680 66 66 SER CA C 59.429 0.000 . 681 66 66 SER CB C 63.798 0.000 . 682 66 66 SER N N 116.545 0.013 . 683 67 67 GLY H H 8.589 0.002 . 684 67 67 GLY HA2 H 3.988 0.000 . 685 67 67 GLY C C 174.371 0.006 . 686 67 67 GLY CA C 45.798 0.000 . 687 67 67 GLY N N 111.188 0.020 . 688 68 68 LYS H H 8.030 0.002 . 689 68 68 LYS HA H 4.324 0.000 . 690 68 68 LYS HB2 H 1.784 0.000 . 691 68 68 LYS HB3 H 1.912 0.000 . 692 68 68 LYS HG2 H 1.462 0.000 . 693 68 68 LYS HD2 H 1.689 0.000 . 694 68 68 LYS HD3 H 1.757 0.000 . 695 68 68 LYS HE2 H 2.988 0.000 . 696 68 68 LYS C C 176.865 0.018 . 697 68 68 LYS CA C 56.697 0.000 . 698 68 68 LYS CB C 32.873 0.014 . 699 68 68 LYS CG C 24.815 0.000 . 700 68 68 LYS CD C 29.135 0.004 . 701 68 68 LYS CE C 42.271 0.000 . 702 68 68 LYS N N 119.823 0.013 . 703 69 69 SER H H 8.302 0.004 . 704 69 69 SER HA H 4.573 0.000 . 705 69 69 SER HB2 H 3.974 0.000 . 706 69 69 SER HB3 H 4.114 0.000 . 707 69 69 SER C C 175.503 0.027 . 708 69 69 SER CA C 58.243 0.000 . 709 69 69 SER CB C 64.111 0.006 . 710 69 69 SER N N 116.302 0.028 . 711 70 70 THR H H 8.430 0.003 . 712 70 70 THR HA H 4.082 0.000 . 713 70 70 THR HB H 4.295 0.000 . 714 70 70 THR HG2 H 1.303 0.000 . 715 70 70 THR C C 176.274 0.000 . 716 70 70 THR CA C 65.060 0.000 . 717 70 70 THR CB C 69.158 0.000 . 718 70 70 THR CG2 C 22.116 0.000 . 719 70 70 THR N N 118.560 0.075 . 720 71 71 LEU H H 8.175 0.002 . 721 71 71 LEU HA H 4.103 0.000 . 722 71 71 LEU HB2 H 1.457 0.000 . 723 71 71 LEU HB3 H 1.667 0.000 . 724 71 71 LEU HG H 1.529 0.000 . 725 71 71 LEU HD1 H 0.735 0.000 . 726 71 71 LEU HD2 H 0.759 0.000 . 727 71 71 LEU C C 178.225 0.012 . 728 71 71 LEU CA C 57.815 0.000 . 729 71 71 LEU CB C 41.321 0.020 . 730 71 71 LEU CG C 27.032 0.000 . 731 71 71 LEU CD1 C 24.710 0.000 . 732 71 71 LEU CD2 C 23.447 0.000 . 733 71 71 LEU N N 121.194 0.027 . 734 72 72 ALA H H 8.243 0.002 . 735 72 72 ALA HA H 3.805 0.000 . 736 72 72 ALA HB H 1.474 0.000 . 737 72 72 ALA C C 179.511 0.013 . 738 72 72 ALA CA C 55.792 0.000 . 739 72 72 ALA CB C 18.322 0.000 . 740 72 72 ALA N N 119.946 0.024 . 741 73 73 LYS H H 7.721 0.002 . 742 73 73 LYS HA H 3.991 0.000 . 743 73 73 LYS HB2 H 1.962 0.000 . 744 73 73 LYS HB3 H 2.008 0.000 . 745 73 73 LYS HG2 H 1.477 0.000 . 746 73 73 LYS HD2 H 1.714 0.000 . 747 73 73 LYS HE2 H 2.987 0.000 . 748 73 73 LYS C C 179.365 0.023 . 749 73 73 LYS CA C 59.609 0.000 . 750 73 73 LYS CB C 32.235 0.002 . 751 73 73 LYS CG C 25.424 0.000 . 752 73 73 LYS CD C 29.262 0.000 . 753 73 73 LYS CE C 42.107 0.000 . 754 73 73 LYS N N 116.878 0.018 . 755 74 74 ILE H H 7.711 0.002 . 756 74 74 ILE HA H 3.793 0.000 . 757 74 74 ILE HB H 2.060 0.000 . 758 74 74 ILE HG12 H 1.231 0.000 . 759 74 74 ILE HG13 H 1.793 0.000 . 760 74 74 ILE HG2 H 0.923 0.000 . 761 74 74 ILE HD1 H 0.913 0.000 . 762 74 74 ILE C C 177.970 0.010 . 763 74 74 ILE CA C 64.802 0.000 . 764 74 74 ILE CB C 38.402 0.000 . 765 74 74 ILE CG1 C 29.108 0.031 . 766 74 74 ILE CG2 C 17.199 0.000 . 767 74 74 ILE CD1 C 13.917 0.000 . 768 74 74 ILE N N 120.782 0.023 . 769 75 75 VAL H H 8.154 0.002 . 770 75 75 VAL HA H 3.434 0.000 . 771 75 75 VAL HB H 2.172 0.000 . 772 75 75 VAL HG1 H 0.833 0.000 . 773 75 75 VAL HG2 H 1.008 0.000 . 774 75 75 VAL C C 177.227 0.005 . 775 75 75 VAL CA C 66.711 0.000 . 776 75 75 VAL CB C 31.524 0.000 . 777 75 75 VAL CG1 C 21.784 0.000 . 778 75 75 VAL CG2 C 23.113 0.000 . 779 75 75 VAL N N 118.397 0.023 . 780 76 76 LYS H H 8.076 0.004 . 781 76 76 LYS HA H 3.701 0.000 . 782 76 76 LYS HB2 H 1.843 0.000 . 783 76 76 LYS HB3 H 1.912 0.000 . 784 76 76 LYS HG2 H 1.390 0.000 . 785 76 76 LYS HD2 H 1.619 0.000 . 786 76 76 LYS HE2 H 2.859 0.000 . 787 76 76 LYS C C 177.694 0.049 . 788 76 76 LYS CA C 60.566 0.000 . 789 76 76 LYS CB C 32.367 0.000 . 790 76 76 LYS CG C 25.481 0.000 . 791 76 76 LYS CD C 29.631 0.000 . 792 76 76 LYS CE C 42.132 0.000 . 793 76 76 LYS N N 118.090 0.022 . 794 77 77 LYS H H 7.648 0.002 . 795 77 77 LYS HA H 4.043 0.000 . 796 77 77 LYS HB2 H 1.977 0.000 . 797 77 77 LYS HG2 H 1.602 0.000 . 798 77 77 LYS HD2 H 1.732 0.000 . 799 77 77 LYS HE2 H 2.997 0.000 . 800 77 77 LYS C C 179.212 0.001 . 801 77 77 LYS CA C 59.476 0.000 . 802 77 77 LYS CB C 32.445 0.000 . 803 77 77 LYS CG C 25.344 0.000 . 804 77 77 LYS CD C 29.447 0.000 . 805 77 77 LYS CE C 42.095 0.000 . 806 77 77 LYS N N 117.594 0.022 . 807 78 78 ILE H H 7.801 0.003 . 808 78 78 ILE HA H 3.747 0.000 . 809 78 78 ILE HB H 1.804 0.000 . 810 78 78 ILE HG12 H 1.161 0.000 . 811 78 78 ILE HG13 H 1.819 0.000 . 812 78 78 ILE HG2 H 0.838 0.000 . 813 78 78 ILE HD1 H 0.888 0.000 . 814 78 78 ILE C C 178.331 0.000 . 815 78 78 ILE CA C 65.061 0.000 . 816 78 78 ILE CB C 38.593 0.000 . 817 78 78 ILE CG1 C 29.311 0.040 . 818 78 78 ILE CG2 C 17.062 0.000 . 819 78 78 ILE CD1 C 14.722 0.000 . 820 78 78 ILE N N 118.635 0.029 . 821 79 79 ILE H H 8.292 0.002 . 822 79 79 ILE HA H 3.839 0.000 . 823 79 79 ILE HB H 1.877 0.000 . 824 79 79 ILE HG12 H 1.337 0.000 . 825 79 79 ILE HG13 H 1.588 0.000 . 826 79 79 ILE HG2 H 0.824 0.000 . 827 79 79 ILE HD1 H 0.713 0.000 . 828 79 79 ILE C C 177.852 0.024 . 829 79 79 ILE CA C 63.693 0.000 . 830 79 79 ILE CB C 37.098 0.000 . 831 79 79 ILE CG1 C 29.205 0.005 . 832 79 79 ILE CG2 C 18.535 0.000 . 833 79 79 ILE CD1 C 13.362 0.000 . 834 79 79 ILE N N 118.520 0.002 . 835 80 80 ALA H H 8.348 0.002 . 836 80 80 ALA HA H 4.328 0.000 . 837 80 80 ALA HB H 1.541 0.000 . 838 80 80 ALA C C 180.568 0.005 . 839 80 80 ALA CA C 54.808 0.000 . 840 80 80 ALA CB C 18.365 0.000 . 841 80 80 ALA N N 122.547 0.037 . 842 81 81 ARG H H 7.543 0.002 . 843 81 81 ARG HA H 4.199 0.000 . 844 81 81 ARG HB2 H 1.985 0.000 . 845 81 81 ARG HB3 H 2.026 0.000 . 846 81 81 ARG HG2 H 1.794 0.000 . 847 81 81 ARG HD2 H 3.260 0.000 . 848 81 81 ARG HE H 7.458 0.000 . 849 81 81 ARG C C 177.111 0.003 . 850 81 81 ARG CA C 58.168 0.000 . 851 81 81 ARG CB C 30.118 0.005 . 852 81 81 ARG CG C 27.338 0.000 . 853 81 81 ARG CD C 43.701 0.000 . 854 81 81 ARG N N 117.813 0.015 . 855 81 81 ARG NE N 84.976 0.000 . 856 82 82 ALA H H 7.772 0.002 . 857 82 82 ALA HA H 4.402 0.000 . 858 82 82 ALA HB H 1.601 0.000 . 859 82 82 ALA C C 178.111 0.022 . 860 82 82 ALA CA C 53.007 0.000 . 861 82 82 ALA CB C 19.278 0.000 . 862 82 82 ALA N N 120.665 0.021 . 863 83 83 GLY H H 7.851 0.003 . 864 83 83 GLY HA2 H 4.238 0.000 . 865 83 83 GLY HA3 H 3.782 0.000 . 866 83 83 GLY C C 174.131 0.008 . 867 83 83 GLY CA C 45.570 0.001 . 868 83 83 GLY N N 104.575 0.014 . 869 84 84 ALA H H 7.308 0.003 . 870 84 84 ALA HA H 4.548 0.000 . 871 84 84 ALA HB H 1.146 0.000 . 872 84 84 ALA C C 177.319 0.017 . 873 84 84 ALA CA C 51.382 0.000 . 874 84 84 ALA CB C 19.817 0.000 . 875 84 84 ALA N N 122.160 0.012 . 876 85 85 LYS H H 8.080 0.002 . 877 85 85 LYS HA H 4.439 0.000 . 878 85 85 LYS HB2 H 1.964 0.000 . 879 85 85 LYS HG2 H 1.466 0.000 . 880 85 85 LYS HG3 H 1.577 0.000 . 881 85 85 LYS HD2 H 1.777 0.000 . 882 85 85 LYS HE2 H 2.999 0.000 . 883 85 85 LYS C C 175.406 0.013 . 884 85 85 LYS CA C 56.726 0.000 . 885 85 85 LYS CB C 32.878 0.000 . 886 85 85 LYS CG C 24.934 0.015 . 887 85 85 LYS CD C 29.197 0.000 . 888 85 85 LYS CE C 42.124 0.000 . 889 85 85 LYS N N 122.920 0.014 . 890 86 86 THR H H 8.414 0.001 . 891 86 86 THR HA H 5.505 0.000 . 892 86 86 THR HB H 3.928 0.000 . 893 86 86 THR HG2 H 1.062 0.000 . 894 86 86 THR C C 174.486 0.000 . 895 86 86 THR CA C 60.960 0.000 . 896 86 86 THR CB C 70.770 0.000 . 897 86 86 THR CG2 C 21.936 0.000 . 898 86 86 THR N N 119.085 0.000 . 899 87 87 ILE H H 8.693 0.003 . 900 87 87 ILE HA H 4.538 0.000 . 901 87 87 ILE HB H 1.742 0.000 . 902 87 87 ILE HG12 H 1.114 0.000 . 903 87 87 ILE HG13 H 1.413 0.000 . 904 87 87 ILE HG2 H 0.906 0.000 . 905 87 87 ILE HD1 H 0.827 0.000 . 906 87 87 ILE C C 173.976 0.057 . 907 87 87 ILE CA C 59.749 0.000 . 908 87 87 ILE CB C 41.898 0.000 . 909 87 87 ILE CG1 C 27.361 0.004 . 910 87 87 ILE CG2 C 17.921 0.000 . 911 87 87 ILE CD1 C 13.901 0.000 . 912 87 87 ILE N N 123.735 0.017 . 913 88 88 GLU H H 8.725 0.003 . 914 88 88 GLU HA H 5.236 0.000 . 915 88 88 GLU HB2 H 1.902 0.000 . 916 88 88 GLU HB3 H 2.078 0.000 . 917 88 88 GLU HG2 H 2.116 0.000 . 918 88 88 GLU C C 175.653 0.026 . 919 88 88 GLU CA C 55.343 0.000 . 920 88 88 GLU CB C 32.476 0.002 . 921 88 88 GLU CG C 37.302 0.000 . 922 88 88 GLU N N 125.601 0.011 . 923 89 89 VAL H H 8.852 0.004 . 924 89 89 VAL HA H 4.792 0.000 . 925 89 89 VAL HB H 2.246 0.000 . 926 89 89 VAL HG1 H 0.809 0.000 . 927 89 89 VAL HG2 H 0.687 0.000 . 928 89 89 VAL C C 175.510 0.000 . 929 89 89 VAL CA C 59.396 0.000 . 930 89 89 VAL CB C 35.902 0.000 . 931 89 89 VAL CG1 C 22.208 0.000 . 932 89 89 VAL CG2 C 20.892 0.000 . 933 89 89 VAL N N 117.850 0.065 . 934 90 90 THR H H 8.920 0.000 . 935 90 90 THR HA H 4.978 0.000 . 936 90 90 THR HG2 H 1.258 0.000 . 937 90 90 THR CA C 62.377 0.000 . 938 90 90 THR CG2 C 22.088 0.000 . 939 90 90 THR N N 112.734 0.000 . 940 91 91 THR H H 7.599 0.000 . 941 91 91 THR HG2 H 1.261 0.000 . 942 91 91 THR CG2 C 22.088 0.000 . 943 91 91 THR N N 109.870 0.000 . 944 95 95 LEU HA H 3.933 0.000 . 945 95 95 LEU HB2 H 2.037 0.000 . 946 95 95 LEU HG H 1.493 0.000 . 947 95 95 LEU HD1 H 0.830 0.000 . 948 95 95 LEU HD2 H 0.890 0.000 . 949 95 95 LEU CA C 59.160 0.000 . 950 95 95 LEU CB C 41.713 0.000 . 951 95 95 LEU CG C 27.423 0.000 . 952 95 95 LEU CD1 C 24.752 0.000 . 953 95 95 LEU CD2 C 26.020 0.000 . 954 96 96 ARG HA H 3.788 0.000 . 955 96 96 ARG HB2 H 1.968 0.000 . 956 96 96 ARG HB3 H 2.035 0.000 . 957 96 96 ARG HD2 H 3.381 0.000 . 958 96 96 ARG HD3 H 3.298 0.000 . 959 96 96 ARG CA C 60.417 0.000 . 960 96 96 ARG CB C 30.172 0.018 . 961 96 96 ARG CD C 43.729 0.025 . 962 98 98 ALA H H 8.092 0.000 . 963 98 98 ALA HA H 4.185 0.000 . 964 98 98 ALA HB H 1.479 0.000 . 965 98 98 ALA C C 181.076 0.000 . 966 98 98 ALA CA C 55.187 0.000 . 967 98 98 ALA CB C 18.774 0.000 . 968 98 98 ALA N N 122.239 0.000 . 969 99 99 VAL H H 8.321 0.003 . 970 99 99 VAL HA H 3.481 0.000 . 971 99 99 VAL HB H 2.126 0.000 . 972 99 99 VAL HG1 H 0.906 0.000 . 973 99 99 VAL HG2 H 0.971 0.000 . 974 99 99 VAL C C 177.115 0.007 . 975 99 99 VAL CA C 66.829 0.000 . 976 99 99 VAL CB C 31.403 0.000 . 977 99 99 VAL CG1 C 21.812 0.000 . 978 99 99 VAL CG2 C 23.946 0.000 . 979 99 99 VAL N N 117.368 0.020 . 980 100 100 ALA H H 7.899 0.003 . 981 100 100 ALA HA H 4.147 0.000 . 982 100 100 ALA HB H 1.556 0.000 . 983 100 100 ALA C C 181.252 0.013 . 984 100 100 ALA CA C 55.578 0.000 . 985 100 100 ALA CB C 18.153 0.000 . 986 100 100 ALA N N 122.313 0.014 . 987 101 101 LYS H H 8.074 0.003 . 988 101 101 LYS HA H 4.131 0.000 . 989 101 101 LYS HB2 H 1.963 0.000 . 990 101 101 LYS HG2 H 1.453 0.000 . 991 101 101 LYS HD2 H 1.729 0.000 . 992 101 101 LYS HE2 H 2.991 0.000 . 993 101 101 LYS C C 179.189 0.000 . 994 101 101 LYS CA C 59.142 0.000 . 995 101 101 LYS CB C 32.321 0.000 . 996 101 101 LYS CG C 25.305 0.000 . 997 101 101 LYS CD C 29.258 0.000 . 998 101 101 LYS CE C 42.078 0.000 . 999 101 101 LYS N N 119.006 0.010 . 1000 102 102 ALA H H 7.858 0.002 . 1001 102 102 ALA HA H 4.242 0.000 . 1002 102 102 ALA HB H 1.454 0.000 . 1003 102 102 ALA C C 179.675 0.037 . 1004 102 102 ALA CA C 54.781 0.000 . 1005 102 102 ALA CB C 18.386 0.000 . 1006 102 102 ALA N N 122.306 0.014 . 1007 103 103 ARG H H 8.589 0.002 . 1008 103 103 ARG HA H 4.105 0.000 . 1009 103 103 ARG HB2 H 1.912 0.000 . 1010 103 103 ARG HG2 H 1.828 0.000 . 1011 103 103 ARG HD2 H 3.197 0.000 . 1012 103 103 ARG C C 178.806 0.017 . 1013 103 103 ARG CA C 59.343 0.000 . 1014 103 103 ARG CB C 30.744 0.000 . 1015 103 103 ARG CG C 28.072 0.000 . 1016 103 103 ARG CD C 43.583 0.000 . 1017 103 103 ARG N N 117.955 0.015 . 1018 104 104 GLY H H 8.054 0.002 . 1019 104 104 GLY HA2 H 4.039 0.000 . 1020 104 104 GLY C C 175.738 0.000 . 1021 104 104 GLY CA C 46.798 0.000 . 1022 104 104 GLY N N 106.980 0.016 . 1023 105 105 SER H H 8.045 0.002 . 1024 105 105 SER HA H 4.466 0.000 . 1025 105 105 SER HB2 H 3.987 0.000 . 1026 105 105 SER C C 175.718 0.000 . 1027 105 105 SER CA C 60.351 0.000 . 1028 105 105 SER CB C 63.460 0.000 . 1029 105 105 SER N N 116.290 0.019 . 1030 106 106 TRP H H 8.343 0.003 . 1031 106 106 TRP HA H 4.460 0.000 . 1032 106 106 TRP HB2 H 3.371 0.000 . 1033 106 106 TRP HB3 H 3.472 0.000 . 1034 106 106 TRP HD1 H 7.237 0.000 . 1035 106 106 TRP HE1 H 10.106 0.002 . 1036 106 106 TRP HE3 H 7.549 0.000 . 1037 106 106 TRP HZ2 H 7.300 0.000 . 1038 106 106 TRP HZ3 H 7.068 0.000 . 1039 106 106 TRP HH2 H 7.106 0.000 . 1040 106 106 TRP C C 177.988 0.068 . 1041 106 106 TRP CA C 60.375 0.000 . 1042 106 106 TRP CB C 29.917 0.010 . 1043 106 106 TRP CD1 C 126.860 0.000 . 1044 106 106 TRP CE3 C 120.661 0.000 . 1045 106 106 TRP CZ2 C 114.398 0.000 . 1046 106 106 TRP CZ3 C 121.962 0.000 . 1047 106 106 TRP CH2 C 124.464 0.000 . 1048 106 106 TRP N N 129.732 0.000 . 1049 106 106 TRP NE1 N 129.704 0.000 . 1050 107 107 SER H H 8.333 0.002 . 1051 107 107 SER HA H 4.210 0.000 . 1052 107 107 SER HB2 H 3.978 0.000 . 1053 107 107 SER HB3 H 4.047 0.000 . 1054 107 107 SER C C 175.214 0.000 . 1055 107 107 SER CA C 60.558 0.000 . 1056 107 107 SER CB C 63.515 0.004 . 1057 107 107 SER N N 115.437 0.008 . 1058 108 108 LEU H H 7.788 0.002 . 1059 108 108 LEU HA H 4.210 0.000 . 1060 108 108 LEU HB2 H 1.653 0.000 . 1061 108 108 LEU HB3 H 1.773 0.000 . 1062 108 108 LEU HG H 1.724 0.000 . 1063 108 108 LEU HD1 H 0.905 0.000 . 1064 108 108 LEU HD2 H 0.961 0.000 . 1065 108 108 LEU C C 178.160 0.024 . 1066 108 108 LEU CA C 56.532 0.000 . 1067 108 108 LEU CB C 42.333 0.003 . 1068 108 108 LEU CG C 27.061 0.000 . 1069 108 108 LEU CD1 C 23.603 0.000 . 1070 108 108 LEU CD2 C 25.054 0.000 . 1071 108 108 LEU N N 122.109 0.021 . 1072 109 109 GLU H H 7.850 0.002 . 1073 109 109 GLU HA H 4.119 0.000 . 1074 109 109 GLU HB2 H 1.823 0.000 . 1075 109 109 GLU HG2 H 2.092 0.000 . 1076 109 109 GLU HG3 H 2.249 0.000 . 1077 109 109 GLU C C 176.486 0.026 . 1078 109 109 GLU CA C 56.974 0.000 . 1079 109 109 GLU CB C 30.414 0.000 . 1080 109 109 GLU CG C 36.156 0.004 . 1081 109 109 GLU N N 118.605 0.015 . 1082 110 110 HIS H H 7.994 0.002 . 1083 110 110 HIS HA H 4.407 0.000 . 1084 110 110 HIS HB2 H 2.525 0.000 . 1085 110 110 HIS HB3 H 2.928 0.000 . 1086 110 110 HIS HD2 H 6.848 0.000 . 1087 110 110 HIS CA C 55.974 0.000 . 1088 110 110 HIS CB C 28.838 0.029 . 1089 110 110 HIS CD2 C 119.638 0.000 . 1090 110 110 HIS N N 117.583 0.013 . 1091 111 111 HIS H H 8.175 0.001 . 1092 111 111 HIS HA H 4.586 0.000 . 1093 111 111 HIS HB2 H 3.070 0.000 . 1094 111 111 HIS HB3 H 3.161 0.000 . 1095 111 111 HIS HD2 H 7.032 0.000 . 1096 111 111 HIS CA C 55.873 0.000 . 1097 111 111 HIS CB C 29.678 0.008 . 1098 111 111 HIS CD2 C 119.713 0.000 . 1099 111 111 HIS N N 119.206 0.005 . 1100 112 112 HIS H H 8.471 0.002 . 1101 112 112 HIS HA H 4.658 0.000 . 1102 112 112 HIS HB2 H 3.101 0.000 . 1103 112 112 HIS HB3 H 3.148 0.000 . 1104 112 112 HIS HD2 H 7.106 0.000 . 1105 112 112 HIS CA C 55.812 0.000 . 1106 112 112 HIS CB C 29.804 0.000 . 1107 112 112 HIS CD2 C 119.782 0.000 . 1108 112 112 HIS N N 119.773 0.026 . 1109 113 113 HIS H H 8.570 0.004 . 1110 113 113 HIS HD2 H 7.154 0.000 . 1111 113 113 HIS CD2 C 119.826 0.000 . 1112 113 113 HIS N N 120.435 0.006 . 1113 114 114 HIS HA H 4.668 0.000 . 1114 114 114 HIS HB2 H 3.183 0.000 . 1115 114 114 HIS HB3 H 3.238 0.000 . 1116 114 114 HIS HD2 H 7.228 0.000 . 1117 114 114 HIS CA C 55.921 0.000 . 1118 114 114 HIS CB C 29.837 0.000 . 1119 114 114 HIS CD2 C 119.875 0.000 . 1120 115 115 HIS H H 8.269 0.002 . 1121 115 115 HIS HA H 4.482 0.000 . 1122 115 115 HIS HB2 H 3.138 0.000 . 1123 115 115 HIS HB3 H 3.274 0.000 . 1124 115 115 HIS CA C 57.316 0.000 . 1125 115 115 HIS CB C 30.086 0.014 . 1126 115 115 HIS N N 125.265 0.013 . stop_ save_