data_36060 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal Domain of TDP-43 ; _BMRB_accession_number 36060 _BMRB_flat_file_name bmr36060.str _Entry_type original _Submission_date 2017-02-13 _Accession_date 2017-05-24 _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 'Jiang, L.-L.' L. . . 2 Xue W. . . 3 'Hu, H.-Y.' H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 377 "13C chemical shifts" 275 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-17 update BMRB 'update entry citation' 2017-08-14 original author 'original release' stop_ _Original_release_date 2017-05-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The N-terminal dimerization is required for TDP-43 splicing activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28733604 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jiang Lei-Lei L. . 2 Xue Wei . . 3 Hong Jun-Ye Y. . 4 Zhang Jun-Ting T. . 5 Li Min-Jun J. . 6 Yu Shao-Ning N. . 7 He Jian-Hua H. . 8 Hu Hong-Yu Y. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6196 _Page_last 6196 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TAR DNA-binding protein 43' _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 8502.391 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; MSEYIRVTEDENDEPIEIPS EDDGTVLLSTVTAQFPGASG LRYRNPVSQSMRGVRLVEGI LHAPDAGWGNLVYVVNY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 GLU 4 4 TYR 5 5 ILE 6 6 ARG 7 7 VAL 8 8 THR 9 9 GLU 10 10 ASP 11 11 GLU 12 12 ASN 13 13 ASP 14 14 GLU 15 15 PRO 16 16 ILE 17 17 GLU 18 18 ILE 19 19 PRO 20 20 SER 21 21 GLU 22 22 ASP 23 23 ASP 24 24 GLY 25 25 THR 26 26 VAL 27 27 LEU 28 28 LEU 29 29 SER 30 30 THR 31 31 VAL 32 32 THR 33 33 ALA 34 34 GLN 35 35 PHE 36 36 PRO 37 37 GLY 38 38 ALA 39 39 SER 40 40 GLY 41 41 LEU 42 42 ARG 43 43 TYR 44 44 ARG 45 45 ASN 46 46 PRO 47 47 VAL 48 48 SER 49 49 GLN 50 50 SER 51 51 MET 52 52 ARG 53 53 GLY 54 54 VAL 55 55 ARG 56 56 LEU 57 57 VAL 58 58 GLU 59 59 GLY 60 60 ILE 61 61 LEU 62 62 HIS 63 63 ALA 64 64 PRO 65 65 ASP 66 66 ALA 67 67 GLY 68 68 TRP 69 69 GLY 70 70 ASN 71 71 LEU 72 72 VAL 73 73 TYR 74 74 VAL 75 75 VAL 76 76 ASN 77 77 TYR 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'TARDBP, TDP43' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . vector . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM U-99% 13C; U-99% 15N TDP(1-77)-GB1-C39/C50S, 20 mM sodium phosphate, 50 mM sodium chloride, 0.05 v/v sodium azide, 90 % H2O, 10 % D2O, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'U-99% 13C; U-99% 15N' 'sodium azide' 0.05 v/v 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure calculation' 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 SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 0.08 . M pH 6.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HNHA' '3D 1H-13C NOESY aliphatic' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $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 2 2 SER C C 171.733 0.000 . 2 2 2 SER CA C 57.583 0.054 . 3 2 2 SER CB C 65.338 0.070 . 4 3 3 GLU H H 8.188 0.006 . 5 3 3 GLU HA H 4.824 0.013 . 6 3 3 GLU HB2 H 1.929 0.008 . 7 3 3 GLU HG2 H 2.312 0.006 . 8 3 3 GLU C C 176.079 0.000 . 9 3 3 GLU CA C 55.626 0.147 . 10 3 3 GLU CB C 30.827 0.219 . 11 3 3 GLU CG C 36.115 0.024 . 12 3 3 GLU N N 120.715 0.032 . 13 4 4 TYR H H 8.349 0.009 . 14 4 4 TYR HA H 4.494 0.019 . 15 4 4 TYR HB2 H 2.939 0.000 . 16 4 4 TYR HD1 H 6.930 0.000 . 17 4 4 TYR HE1 H 6.627 0.014 . 18 4 4 TYR C C 175.569 0.000 . 19 4 4 TYR CA C 56.892 0.105 . 20 4 4 TYR CB C 41.119 0.050 . 21 4 4 TYR N N 119.337 0.067 . 22 5 5 ILE H H 8.905 0.010 . 23 5 5 ILE HA H 4.549 0.007 . 24 5 5 ILE HB H 1.363 0.010 . 25 5 5 ILE HG12 H -0.239 0.006 . 26 5 5 ILE HG2 H -0.236 0.002 . 27 5 5 ILE HD1 H -0.522 0.008 . 28 5 5 ILE C C 175.099 0.000 . 29 5 5 ILE CA C 59.335 0.120 . 30 5 5 ILE CB C 40.486 0.078 . 31 5 5 ILE CG1 C 27.159 0.000 . 32 5 5 ILE CG2 C 17.286 0.241 . 33 5 5 ILE N N 116.770 0.039 . 34 6 6 ARG H H 8.236 0.006 . 35 6 6 ARG HA H 4.971 0.021 . 36 6 6 ARG HB2 H 1.845 0.011 . 37 6 6 ARG HB3 H 1.620 0.017 . 38 6 6 ARG HG2 H 1.398 0.011 . 39 6 6 ARG HD2 H 3.109 0.013 . 40 6 6 ARG HD3 H 3.007 0.010 . 41 6 6 ARG HE H 7.116 0.013 . 42 6 6 ARG C C 172.404 0.000 . 43 6 6 ARG CA C 55.774 0.064 . 44 6 6 ARG CB C 31.388 0.048 . 45 6 6 ARG CG C 27.637 0.072 . 46 6 6 ARG CD C 43.882 0.084 . 47 6 6 ARG CZ C 159.501 0.000 . 48 6 6 ARG N N 121.316 0.051 . 49 6 6 ARG NE N 84.661 0.023 . 50 7 7 VAL H H 8.975 0.011 . 51 7 7 VAL HA H 5.491 0.025 . 52 7 7 VAL HB H 1.724 0.018 . 53 7 7 VAL HG1 H 0.559 0.006 . 54 7 7 VAL HG2 H 0.739 0.009 . 55 7 7 VAL C C 173.854 0.000 . 56 7 7 VAL CA C 59.668 0.058 . 57 7 7 VAL CB C 35.548 0.070 . 58 7 7 VAL CG1 C 23.957 0.046 . 59 7 7 VAL CG2 C 22.604 0.062 . 60 7 7 VAL N N 121.795 0.067 . 61 8 8 THR H H 8.638 0.008 . 62 8 8 THR HA H 4.992 0.018 . 63 8 8 THR HB H 3.660 0.011 . 64 8 8 THR HG2 H 0.824 0.015 . 65 8 8 THR C C 171.824 0.000 . 66 8 8 THR CA C 57.832 0.031 . 67 8 8 THR CB C 71.587 0.099 . 68 8 8 THR CG2 C 20.780 0.041 . 69 8 8 THR N N 117.935 0.029 . 70 9 9 GLU H H 8.727 0.006 . 71 9 9 GLU HA H 4.190 0.009 . 72 9 9 GLU HB2 H 2.150 0.011 . 73 9 9 GLU HB3 H 2.049 0.009 . 74 9 9 GLU HG2 H 2.256 0.018 . 75 9 9 GLU HG3 H 2.159 0.008 . 76 9 9 GLU C C 175.686 0.000 . 77 9 9 GLU CA C 57.399 0.076 . 78 9 9 GLU CB C 30.835 0.049 . 79 9 9 GLU CG C 37.314 0.063 . 80 9 9 GLU N N 123.198 0.041 . 81 10 10 ASP H H 7.913 0.011 . 82 10 10 ASP HA H 4.582 0.012 . 83 10 10 ASP HB2 H 2.640 0.008 . 84 10 10 ASP HB3 H 2.460 0.007 . 85 10 10 ASP C C 176.325 0.000 . 86 10 10 ASP CA C 53.428 0.073 . 87 10 10 ASP CB C 44.433 0.067 . 88 10 10 ASP N N 119.396 0.044 . 89 11 11 GLU H H 9.206 0.011 . 90 11 11 GLU HA H 3.815 0.005 . 91 11 11 GLU HB2 H 1.921 0.010 . 92 11 11 GLU HB3 H 1.884 0.000 . 93 11 11 GLU HG2 H 2.080 0.009 . 94 11 11 GLU C C 176.136 0.000 . 95 11 11 GLU CA C 59.507 0.071 . 96 11 11 GLU CB C 29.989 0.063 . 97 11 11 GLU CG C 37.413 0.020 . 98 11 11 GLU N N 126.489 0.037 . 99 12 12 ASN H H 9.045 0.006 . 100 12 12 ASN HA H 4.627 0.010 . 101 12 12 ASN HB2 H 2.751 0.013 . 102 12 12 ASN HB3 H 2.581 0.014 . 103 12 12 ASN HD21 H 6.563 0.007 . 104 12 12 ASN HD22 H 6.345 0.005 . 105 12 12 ASN C C 179.120 0.000 . 106 12 12 ASN CA C 53.891 0.161 . 107 12 12 ASN CB C 39.101 0.039 . 108 12 12 ASN N N 116.939 0.034 . 109 12 12 ASN ND2 N 115.441 0.049 . 110 13 13 ASP H H 7.999 0.012 . 111 13 13 ASP HA H 4.829 0.017 . 112 13 13 ASP HB2 H 2.658 0.018 . 113 13 13 ASP HB3 H 2.502 0.006 . 114 13 13 ASP C C 175.784 0.000 . 115 13 13 ASP CA C 52.889 0.171 . 116 13 13 ASP CB C 42.240 0.038 . 117 13 13 ASP N N 121.091 0.053 . 118 14 14 GLU H H 8.575 0.006 . 119 14 14 GLU HA H 4.411 0.009 . 120 14 14 GLU HB2 H 1.926 0.008 . 121 14 14 GLU HB3 H 1.862 0.000 . 122 14 14 GLU HG2 H 2.318 0.005 . 123 14 14 GLU HG3 H 2.158 0.000 . 124 14 14 GLU CA C 54.186 0.051 . 125 14 14 GLU CB C 29.743 0.090 . 126 14 14 GLU N N 123.104 0.025 . 127 15 15 PRO HA H 4.673 0.014 . 128 15 15 PRO HB2 H 2.038 0.018 . 129 15 15 PRO HG2 H 1.905 0.011 . 130 15 15 PRO HG3 H 1.823 0.013 . 131 15 15 PRO HD2 H 3.961 0.014 . 132 15 15 PRO HD3 H 3.616 0.013 . 133 15 15 PRO CA C 62.334 0.063 . 134 15 15 PRO CB C 33.723 0.041 . 135 15 15 PRO CG C 27.236 0.042 . 136 15 15 PRO CD C 50.823 0.045 . 137 16 16 ILE H H 9.141 0.009 . 138 16 16 ILE HA H 4.456 0.008 . 139 16 16 ILE HB H 1.886 0.011 . 140 16 16 ILE HG12 H 1.442 0.019 . 141 16 16 ILE HG13 H 1.316 0.009 . 142 16 16 ILE HG2 H 0.876 0.007 . 143 16 16 ILE HD1 H 0.719 0.007 . 144 16 16 ILE C C 174.716 0.000 . 145 16 16 ILE CA C 59.442 0.047 . 146 16 16 ILE CB C 40.517 0.070 . 147 16 16 ILE CG1 C 26.845 0.153 . 148 16 16 ILE CG2 C 17.831 0.127 . 149 16 16 ILE N N 118.389 0.031 . 150 17 17 GLU H H 8.601 0.011 . 151 17 17 GLU HA H 4.406 0.005 . 152 17 17 GLU HB2 H 1.973 0.014 . 153 17 17 GLU HB3 H 1.750 0.009 . 154 17 17 GLU HG2 H 2.171 0.001 . 155 17 17 GLU HG3 H 2.123 0.010 . 156 17 17 GLU C C 174.949 0.000 . 157 17 17 GLU CA C 55.501 0.103 . 158 17 17 GLU CB C 31.347 0.072 . 159 17 17 GLU CG C 36.172 0.084 . 160 17 17 GLU N N 123.254 0.027 . 161 18 18 ILE H H 8.358 0.006 . 162 18 18 ILE HA H 4.966 0.026 . 163 18 18 ILE HB H 1.878 0.009 . 164 18 18 ILE HG12 H 1.329 0.000 . 165 18 18 ILE HG2 H 0.877 0.002 . 166 18 18 ILE HD1 H 0.715 0.003 . 167 18 18 ILE CA C 57.228 0.002 . 168 18 18 ILE CB C 41.134 0.016 . 169 18 18 ILE N N 119.617 0.064 . 170 19 19 PRO HD2 H 3.632 0.000 . 171 19 19 PRO C C 175.564 0.000 . 172 19 19 PRO CA C 62.559 0.116 . 173 19 19 PRO CB C 32.330 0.104 . 174 19 19 PRO CG C 27.259 0.000 . 175 20 20 SER H H 7.895 0.010 . 176 20 20 SER HA H 4.510 0.019 . 177 20 20 SER HB2 H 3.848 0.007 . 178 20 20 SER HB3 H 3.122 0.007 . 179 20 20 SER C C 175.212 0.000 . 180 20 20 SER CA C 56.256 0.025 . 181 20 20 SER CB C 65.461 0.077 . 182 20 20 SER N N 114.037 0.069 . 183 21 21 GLU H H 9.269 0.008 . 184 21 21 GLU HA H 4.204 0.011 . 185 21 21 GLU HB2 H 2.091 0.018 . 186 21 21 GLU HG2 H 2.265 0.008 . 187 21 21 GLU C C 179.042 0.000 . 188 21 21 GLU CA C 54.662 0.080 . 189 21 21 GLU CB C 30.755 0.065 . 190 21 21 GLU CG C 37.064 0.017 . 191 21 21 GLU N N 118.533 0.023 . 192 22 22 ASP H H 9.062 0.008 . 193 22 22 ASP HA H 4.255 0.010 . 194 22 22 ASP HB2 H 2.582 0.017 . 195 22 22 ASP HB3 H 2.493 0.007 . 196 22 22 ASP C C 176.809 0.000 . 197 22 22 ASP CA C 57.277 0.113 . 198 22 22 ASP CB C 39.955 0.045 . 199 22 22 ASP N N 122.922 0.050 . 200 23 23 ASP H H 7.674 0.009 . 201 23 23 ASP HA H 4.428 0.008 . 202 23 23 ASP HB2 H 3.023 0.012 . 203 23 23 ASP HB3 H 2.502 0.008 . 204 23 23 ASP C C 177.507 0.000 . 205 23 23 ASP CA C 53.027 0.084 . 206 23 23 ASP CB C 39.879 0.062 . 207 23 23 ASP N N 116.008 0.025 . 208 24 24 GLY H H 8.126 0.009 . 209 24 24 GLY HA2 H 4.333 0.008 . 210 24 24 GLY HA3 H 3.874 0.014 . 211 24 24 GLY C C 175.604 0.000 . 212 24 24 GLY CA C 45.556 0.048 . 213 24 24 GLY N N 107.780 0.034 . 214 25 25 THR H H 7.892 0.007 . 215 25 25 THR HA H 4.728 0.007 . 216 25 25 THR HB H 3.941 0.004 . 217 25 25 THR HG2 H 0.735 0.010 . 218 25 25 THR C C 172.584 0.000 . 219 25 25 THR CA C 61.584 0.043 . 220 25 25 THR CB C 71.090 0.091 . 221 25 25 THR CG2 C 21.669 0.029 . 222 25 25 THR N N 114.023 0.127 . 223 26 26 VAL H H 8.495 0.009 . 224 26 26 VAL HA H 4.300 0.011 . 225 26 26 VAL HB H 1.397 0.006 . 226 26 26 VAL HG1 H -0.006 0.009 . 227 26 26 VAL HG2 H 0.428 0.003 . 228 26 26 VAL C C 175.223 0.000 . 229 26 26 VAL CA C 60.928 0.191 . 230 26 26 VAL CB C 35.255 0.047 . 231 26 26 VAL CG1 C 21.785 0.054 . 232 26 26 VAL CG2 C 20.713 0.059 . 233 26 26 VAL N N 117.805 0.024 . 234 27 27 LEU H H 8.466 0.012 . 235 27 27 LEU HA H 4.307 0.012 . 236 27 27 LEU HB2 H 2.028 0.012 . 237 27 27 LEU HB3 H 1.914 0.011 . 238 27 27 LEU HG H 1.454 0.006 . 239 27 27 LEU HD1 H 0.696 0.020 . 240 27 27 LEU HD2 H 0.455 0.015 . 241 27 27 LEU C C 175.362 0.000 . 242 27 27 LEU CA C 54.959 0.073 . 243 27 27 LEU CB C 40.413 0.067 . 244 27 27 LEU CG C 25.243 0.012 . 245 27 27 LEU N N 125.864 0.047 . 246 28 28 LEU H H 8.644 0.011 . 247 28 28 LEU HA H 5.097 0.000 . 248 28 28 LEU HB2 H 1.796 0.028 . 249 28 28 LEU HB3 H 1.484 0.008 . 250 28 28 LEU HG H 0.996 0.016 . 251 28 28 LEU HD1 H 0.752 0.012 . 252 28 28 LEU HD2 H 0.408 0.006 . 253 28 28 LEU C C 178.680 0.000 . 254 28 28 LEU CA C 58.234 0.038 . 255 28 28 LEU CB C 40.993 0.053 . 256 28 28 LEU CG C 26.192 0.001 . 257 28 28 LEU N N 125.602 0.086 . 258 29 29 SER H H 8.690 0.007 . 259 29 29 SER HA H 4.333 0.009 . 260 29 29 SER HB2 H 3.846 0.014 . 261 29 29 SER HB3 H 3.690 0.010 . 262 29 29 SER C C 176.667 0.000 . 263 29 29 SER CA C 60.239 0.051 . 264 29 29 SER CB C 61.742 0.033 . 265 29 29 SER N N 112.657 0.030 . 266 30 30 THR H H 7.464 0.016 . 267 30 30 THR HA H 3.912 0.010 . 268 30 30 THR HB H 4.332 0.012 . 269 30 30 THR HG2 H 1.316 0.006 . 270 30 30 THR C C 176.230 0.000 . 271 30 30 THR CA C 65.195 0.092 . 272 30 30 THR CB C 67.460 0.075 . 273 30 30 THR CG2 C 24.142 0.048 . 274 30 30 THR N N 121.600 0.034 . 275 31 31 VAL H H 7.237 0.015 . 276 31 31 VAL HA H 3.560 0.016 . 277 31 31 VAL HB H 2.434 0.019 . 278 31 31 VAL HG1 H 0.761 0.006 . 279 31 31 VAL HG2 H 0.711 0.010 . 280 31 31 VAL C C 178.933 0.000 . 281 31 31 VAL CA C 66.566 0.049 . 282 31 31 VAL CB C 31.794 0.034 . 283 31 31 VAL CG1 C 22.186 0.022 . 284 31 31 VAL N N 120.911 0.045 . 285 32 32 THR H H 9.188 0.008 . 286 32 32 THR HA H 4.199 0.015 . 287 32 32 THR HB H 4.355 0.014 . 288 32 32 THR HG2 H 1.313 0.010 . 289 32 32 THR C C 176.415 0.000 . 290 32 32 THR CA C 64.183 0.076 . 291 32 32 THR CB C 68.798 0.040 . 292 32 32 THR CG2 C 23.270 0.053 . 293 32 32 THR N N 113.075 0.052 . 294 33 33 ALA H H 7.277 0.027 . 295 33 33 ALA HA H 4.011 0.018 . 296 33 33 ALA HB H 1.418 0.007 . 297 33 33 ALA C C 174.558 0.000 . 298 33 33 ALA CA C 54.586 0.068 . 299 33 33 ALA CB C 18.124 0.208 . 300 33 33 ALA N N 121.955 0.036 . 301 34 34 GLN H H 8.360 0.019 . 302 34 34 GLN HA H 4.628 0.006 . 303 34 34 GLN HB2 H 2.039 0.007 . 304 34 34 GLN HB3 H 1.926 0.007 . 305 34 34 GLN HG2 H 2.308 0.008 . 306 34 34 GLN HG3 H 2.052 0.009 . 307 34 34 GLN HE21 H 7.778 0.011 . 308 34 34 GLN HE22 H 6.833 0.007 . 309 34 34 GLN CA C 56.584 0.000 . 310 34 34 GLN CB C 30.397 0.025 . 311 34 34 GLN CG C 35.019 0.024 . 312 34 34 GLN N N 121.522 0.066 . 313 34 34 GLN NE2 N 112.497 0.064 . 314 35 35 PHE H H 8.039 0.007 . 315 35 35 PHE HA H 4.982 0.014 . 316 35 35 PHE HB2 H 2.939 0.000 . 317 35 35 PHE HB3 H 2.750 0.011 . 318 35 35 PHE HD1 H 6.957 0.015 . 319 35 35 PHE CA C 56.940 0.020 . 320 35 35 PHE N N 120.439 0.052 . 321 36 36 PRO HA H 4.870 0.031 . 322 36 36 PRO HB2 H 2.009 0.011 . 323 36 36 PRO HG2 H 1.947 0.054 . 324 36 36 PRO HG3 H 1.869 0.037 . 325 36 36 PRO HD2 H 3.630 0.007 . 326 36 36 PRO HD3 H 3.222 0.010 . 327 36 36 PRO C C 178.521 0.000 . 328 36 36 PRO CA C 64.353 0.079 . 329 36 36 PRO CB C 31.374 0.026 . 330 36 36 PRO CG C 27.659 0.021 . 331 36 36 PRO CD C 49.895 0.027 . 332 37 37 GLY H H 8.788 0.006 . 333 37 37 GLY HA2 H 4.331 0.011 . 334 37 37 GLY HA3 H 3.682 0.008 . 335 37 37 GLY C C 174.622 0.000 . 336 37 37 GLY CA C 44.730 0.059 . 337 37 37 GLY N N 111.038 0.038 . 338 38 38 ALA H H 8.042 0.010 . 339 38 38 ALA HA H 3.947 0.012 . 340 38 38 ALA HB H 1.224 0.009 . 341 38 38 ALA C C 176.863 0.000 . 342 38 38 ALA CA C 53.534 0.074 . 343 38 38 ALA CB C 20.046 0.048 . 344 38 38 ALA N N 123.504 0.068 . 345 39 39 SER H H 9.141 0.007 . 346 39 39 SER HA H 4.531 0.020 . 347 39 39 SER HB2 H 3.839 0.008 . 348 39 39 SER HB3 H 3.673 0.002 . 349 39 39 SER C C 174.728 0.000 . 350 39 39 SER CA C 56.866 0.069 . 351 39 39 SER CB C 65.295 0.036 . 352 39 39 SER N N 113.323 0.028 . 353 40 40 GLY H H 7.383 0.009 . 354 40 40 GLY HA2 H 4.268 0.023 . 355 40 40 GLY HA3 H 3.595 0.013 . 356 40 40 GLY C C 170.828 0.000 . 357 40 40 GLY CA C 44.880 0.057 . 358 40 40 GLY N N 106.709 0.034 . 359 41 41 LEU H H 8.944 0.014 . 360 41 41 LEU HA H 5.298 0.008 . 361 41 41 LEU HB2 H 1.566 0.010 . 362 41 41 LEU HB3 H 1.475 0.018 . 363 41 41 LEU HG H 1.374 0.006 . 364 41 41 LEU HD1 H 0.770 0.010 . 365 41 41 LEU HD2 H 0.531 0.020 . 366 41 41 LEU C C 175.803 0.000 . 367 41 41 LEU CA C 53.415 0.054 . 368 41 41 LEU CB C 48.512 0.034 . 369 41 41 LEU CG C 26.348 0.030 . 370 41 41 LEU CD1 C 23.899 0.064 . 371 41 41 LEU N N 118.079 0.042 . 372 42 42 ARG H H 9.448 0.008 . 373 42 42 ARG HA H 5.560 0.009 . 374 42 42 ARG HB2 H 1.695 0.011 . 375 42 42 ARG HB3 H 1.578 0.008 . 376 42 42 ARG HG2 H 1.601 0.014 . 377 42 42 ARG HG3 H 1.296 0.012 . 378 42 42 ARG HD2 H 3.006 0.013 . 379 42 42 ARG HD3 H 2.857 0.016 . 380 42 42 ARG HE H 6.936 0.010 . 381 42 42 ARG C C 173.528 0.000 . 382 42 42 ARG CA C 54.388 0.055 . 383 42 42 ARG CB C 34.738 0.051 . 384 42 42 ARG CG C 26.877 0.036 . 385 42 42 ARG CD C 43.647 0.093 . 386 42 42 ARG CZ C 159.337 0.000 . 387 42 42 ARG N N 120.395 0.025 . 388 42 42 ARG NE N 83.604 0.083 . 389 43 43 TYR H H 8.975 0.008 . 390 43 43 TYR HA H 4.804 0.012 . 391 43 43 TYR HB2 H 2.957 0.010 . 392 43 43 TYR HB3 H 2.372 0.012 . 393 43 43 TYR HD1 H 6.997 0.009 . 394 43 43 TYR HE1 H 6.537 0.007 . 395 43 43 TYR C C 175.029 0.000 . 396 43 43 TYR CA C 55.912 0.060 . 397 43 43 TYR CB C 40.889 0.036 . 398 43 43 TYR N N 116.023 0.049 . 399 44 44 ARG H H 8.973 0.010 . 400 44 44 ARG HA H 5.464 0.003 . 401 44 44 ARG CA C 54.993 0.000 . 402 44 44 ARG CB C 30.443 0.000 . 403 44 44 ARG N N 121.664 0.096 . 404 45 45 ASN HA H 4.224 0.022 . 405 45 45 ASN HB2 H 3.052 0.019 . 406 45 45 ASN HB3 H 2.908 0.000 . 407 46 46 PRO HA H 4.421 0.007 . 408 46 46 PRO HB2 H 2.240 0.008 . 409 46 46 PRO HG2 H 1.845 0.005 . 410 46 46 PRO HD2 H 3.955 0.008 . 411 46 46 PRO HD3 H 3.627 0.026 . 412 46 46 PRO C C 177.418 0.000 . 413 46 46 PRO CA C 64.397 0.061 . 414 46 46 PRO CB C 32.206 0.066 . 415 46 46 PRO CG C 27.567 0.025 . 416 46 46 PRO CD C 50.930 0.015 . 417 47 47 VAL H H 7.902 0.007 . 418 47 47 VAL HA H 3.836 0.006 . 419 47 47 VAL HB H 2.106 0.014 . 420 47 47 VAL HG1 H 0.895 0.015 . 421 47 47 VAL HG2 H 0.854 0.015 . 422 47 47 VAL C C 177.094 0.000 . 423 47 47 VAL CA C 64.798 0.037 . 424 47 47 VAL CB C 31.914 0.072 . 425 47 47 VAL CG1 C 21.578 0.036 . 426 47 47 VAL CG2 C 21.011 0.079 . 427 47 47 VAL N N 117.136 0.037 . 428 48 48 SER H H 7.586 0.014 . 429 48 48 SER HA H 4.355 0.006 . 430 48 48 SER HB2 H 3.960 0.007 . 431 48 48 SER HB3 H 3.656 0.006 . 432 48 48 SER C C 175.346 0.000 . 433 48 48 SER CA C 58.178 0.053 . 434 48 48 SER CB C 64.834 0.041 . 435 48 48 SER N N 112.725 0.031 . 436 49 49 GLN H H 8.288 0.008 . 437 49 49 GLN HA H 3.796 0.013 . 438 49 49 GLN HB2 H 2.261 0.010 . 439 49 49 GLN HB3 H 2.091 0.010 . 440 49 49 GLN HG2 H 2.227 0.007 . 441 49 49 GLN HG3 H 2.084 0.007 . 442 49 49 GLN HE21 H 7.333 0.005 . 443 49 49 GLN HE22 H 6.713 0.016 . 444 49 49 GLN C C 174.735 0.000 . 445 49 49 GLN CA C 57.135 0.101 . 446 49 49 GLN CB C 25.949 0.102 . 447 49 49 GLN CG C 33.481 0.050 . 448 49 49 GLN N N 116.106 0.051 . 449 49 49 GLN NE2 N 113.074 0.060 . 450 50 50 SER H H 7.682 0.006 . 451 50 50 SER HA H 4.510 0.008 . 452 50 50 SER HB2 H 3.675 0.012 . 453 50 50 SER HB3 H 3.109 0.018 . 454 50 50 SER C C 173.660 0.000 . 455 50 50 SER CA C 57.233 0.083 . 456 50 50 SER CB C 64.830 0.066 . 457 50 50 SER N N 113.725 0.050 . 458 51 51 MET H H 8.643 0.005 . 459 51 51 MET HA H 4.793 0.055 . 460 51 51 MET HB2 H 1.893 0.013 . 461 51 51 MET HB3 H 1.551 0.011 . 462 51 51 MET HG2 H 2.470 0.015 . 463 51 51 MET HG3 H 2.364 0.008 . 464 51 51 MET C C 176.579 0.000 . 465 51 51 MET CA C 54.218 0.038 . 466 51 51 MET CB C 32.013 0.054 . 467 51 51 MET CG C 31.912 0.079 . 468 51 51 MET N N 121.791 0.036 . 469 52 52 ARG H H 9.018 0.012 . 470 52 52 ARG HA H 4.442 0.018 . 471 52 52 ARG HB2 H 1.390 0.013 . 472 52 52 ARG HB3 H 0.958 0.015 . 473 52 52 ARG HG2 H 1.358 0.016 . 474 52 52 ARG HD2 H 3.078 0.007 . 475 52 52 ARG HD3 H 3.056 0.007 . 476 52 52 ARG C C 174.676 0.000 . 477 52 52 ARG CA C 53.677 0.069 . 478 52 52 ARG CB C 33.174 0.036 . 479 52 52 ARG CG C 26.377 0.074 . 480 52 52 ARG CD C 42.890 0.046 . 481 52 52 ARG N N 124.411 0.018 . 482 53 53 GLY H H 8.535 0.006 . 483 53 53 GLY HA2 H 4.322 0.009 . 484 53 53 GLY HA3 H 3.673 0.010 . 485 53 53 GLY C C 174.497 0.000 . 486 53 53 GLY CA C 44.814 0.069 . 487 53 53 GLY N N 107.225 0.029 . 488 54 54 VAL H H 8.188 0.011 . 489 54 54 VAL HA H 4.127 0.012 . 490 54 54 VAL HB H 1.932 0.010 . 491 54 54 VAL HG1 H 1.164 0.007 . 492 54 54 VAL HG2 H 0.872 0.008 . 493 54 54 VAL C C 176.191 0.000 . 494 54 54 VAL CA C 62.410 0.061 . 495 54 54 VAL CB C 32.602 0.096 . 496 54 54 VAL CG1 C 25.038 0.040 . 497 54 54 VAL CG2 C 23.555 0.000 . 498 54 54 VAL N N 124.372 0.051 . 499 55 55 ARG H H 9.332 0.005 . 500 55 55 ARG HA H 3.968 0.005 . 501 55 55 ARG HB2 H 1.720 0.012 . 502 55 55 ARG HB3 H 1.529 0.018 . 503 55 55 ARG HG2 H 1.319 0.005 . 504 55 55 ARG HG3 H 1.135 0.026 . 505 55 55 ARG HD2 H 3.043 0.014 . 506 55 55 ARG HD3 H 2.919 0.024 . 507 55 55 ARG HE H 8.060 0.007 . 508 55 55 ARG C C 173.222 0.000 . 509 55 55 ARG CA C 58.461 0.052 . 510 55 55 ARG CB C 31.027 0.057 . 511 55 55 ARG CG C 27.804 0.027 . 512 55 55 ARG CD C 43.405 0.011 . 513 55 55 ARG CZ C 159.645 0.000 . 514 55 55 ARG N N 132.154 0.033 . 515 55 55 ARG NE N 84.165 0.026 . 516 56 56 LEU H H 8.186 0.004 . 517 56 56 LEU HA H 5.243 0.025 . 518 56 56 LEU HB2 H 1.853 0.012 . 519 56 56 LEU HB3 H 1.437 0.016 . 520 56 56 LEU HG H 1.338 0.018 . 521 56 56 LEU HD1 H 0.981 0.013 . 522 56 56 LEU HD2 H 0.729 0.005 . 523 56 56 LEU C C 176.121 0.000 . 524 56 56 LEU CA C 53.578 0.066 . 525 56 56 LEU CB C 44.067 0.034 . 526 56 56 LEU CG C 27.262 0.022 . 527 56 56 LEU N N 129.702 0.024 . 528 57 57 VAL H H 9.209 0.009 . 529 57 57 VAL HA H 4.258 0.013 . 530 57 57 VAL HB H 2.012 0.014 . 531 57 57 VAL HG1 H 0.889 0.016 . 532 57 57 VAL HG2 H 0.740 0.010 . 533 57 57 VAL C C 175.999 0.000 . 534 57 57 VAL CA C 61.295 0.048 . 535 57 57 VAL CB C 34.792 0.076 . 536 57 57 VAL CG1 C 21.071 0.043 . 537 57 57 VAL CG2 C 20.457 0.023 . 538 57 57 VAL N N 127.736 0.031 . 539 58 58 GLU H H 9.567 0.004 . 540 58 58 GLU HA H 3.802 0.005 . 541 58 58 GLU HB2 H 2.125 0.058 . 542 58 58 GLU HB3 H 1.940 0.012 . 543 58 58 GLU HG2 H 2.251 0.017 . 544 58 58 GLU HG3 H 2.189 0.017 . 545 58 58 GLU C C 176.039 0.000 . 546 58 58 GLU CA C 57.058 0.091 . 547 58 58 GLU CB C 27.736 0.071 . 548 58 58 GLU CG C 36.368 0.038 . 549 58 58 GLU N N 128.546 0.036 . 550 59 59 GLY H H 8.327 0.004 . 551 59 59 GLY HA2 H 4.140 0.005 . 552 59 59 GLY HA3 H 3.509 0.015 . 553 59 59 GLY C C 173.170 0.000 . 554 59 59 GLY CA C 45.890 0.060 . 555 59 59 GLY N N 102.546 0.029 . 556 60 60 ILE H H 8.116 0.010 . 557 60 60 ILE HA H 4.166 0.008 . 558 60 60 ILE HB H 2.140 0.011 . 559 60 60 ILE HG12 H 1.456 0.010 . 560 60 60 ILE HG13 H 1.064 0.027 . 561 60 60 ILE HG2 H 0.476 0.009 . 562 60 60 ILE HD1 H 0.751 0.007 . 563 60 60 ILE C C 174.465 0.000 . 564 60 60 ILE CA C 61.245 0.063 . 565 60 60 ILE CB C 38.560 0.083 . 566 60 60 ILE CG1 C 27.060 0.011 . 567 60 60 ILE CG2 C 17.991 0.054 . 568 60 60 ILE CD1 C 12.110 0.085 . 569 60 60 ILE N N 123.878 0.073 . 570 61 61 LEU H H 9.264 0.011 . 571 61 61 LEU HA H 5.189 0.023 . 572 61 61 LEU HB2 H 1.468 0.015 . 573 61 61 LEU HG H 1.243 0.040 . 574 61 61 LEU HD1 H 0.803 0.016 . 575 61 61 LEU C C 176.992 0.000 . 576 61 61 LEU CA C 54.349 0.182 . 577 61 61 LEU CB C 42.627 0.329 . 578 61 61 LEU CG C 27.165 0.015 . 579 61 61 LEU CD1 C 25.036 0.019 . 580 61 61 LEU N N 128.913 0.059 . 581 62 62 HIS H H 8.374 0.007 . 582 62 62 HIS HA H 4.069 0.008 . 583 62 62 HIS HB2 H 2.971 0.004 . 584 62 62 HIS HB3 H 2.890 0.022 . 585 62 62 HIS C C 173.108 0.000 . 586 62 62 HIS CA C 54.965 0.741 . 587 62 62 HIS CB C 31.908 0.716 . 588 62 62 HIS N N 120.964 0.118 . 589 63 63 ALA H H 8.381 0.005 . 590 63 63 ALA HA H 4.668 0.002 . 591 63 63 ALA HB H 1.207 0.008 . 592 63 63 ALA CA C 49.881 0.015 . 593 63 63 ALA CB C 15.962 0.002 . 594 63 63 ALA N N 125.528 0.044 . 595 64 64 PRO HA H 4.705 0.007 . 596 64 64 PRO HB2 H 1.977 0.014 . 597 64 64 PRO HG2 H 2.049 0.006 . 598 64 64 PRO HD2 H 4.119 0.007 . 599 64 64 PRO HD3 H 3.910 0.016 . 600 64 64 PRO C C 176.174 0.000 . 601 64 64 PRO CA C 62.131 0.052 . 602 64 64 PRO CB C 32.285 0.040 . 603 64 64 PRO CG C 28.096 0.015 . 604 64 64 PRO CD C 50.569 0.021 . 605 65 65 ASP H H 8.439 0.006 . 606 65 65 ASP HA H 4.032 0.006 . 607 65 65 ASP HB2 H 2.563 0.015 . 608 65 65 ASP HB3 H 2.465 0.012 . 609 65 65 ASP C C 177.062 0.000 . 610 65 65 ASP CA C 57.673 0.170 . 611 65 65 ASP CB C 40.114 0.058 . 612 65 65 ASP N N 122.323 0.081 . 613 66 66 ALA H H 8.025 0.004 . 614 66 66 ALA HA H 4.182 0.013 . 615 66 66 ALA HB H 1.324 0.009 . 616 66 66 ALA C C 177.434 0.000 . 617 66 66 ALA CA C 52.571 0.052 . 618 66 66 ALA CB C 18.579 0.075 . 619 66 66 ALA N N 118.507 0.029 . 620 67 67 GLY H H 7.867 0.007 . 621 67 67 GLY HA2 H 4.306 0.011 . 622 67 67 GLY HA3 H 3.309 0.007 . 623 67 67 GLY C C 172.837 0.000 . 624 67 67 GLY CA C 43.133 0.072 . 625 67 67 GLY N N 108.137 0.027 . 626 68 68 TRP H H 8.497 0.011 . 627 68 68 TRP HA H 4.561 0.014 . 628 68 68 TRP HB2 H 3.259 0.023 . 629 68 68 TRP HB3 H 3.025 0.013 . 630 68 68 TRP HD1 H 6.962 0.018 . 631 68 68 TRP HE1 H 10.019 0.006 . 632 68 68 TRP HE3 H 7.139 0.005 . 633 68 68 TRP C C 180.475 0.000 . 634 68 68 TRP CA C 58.784 0.077 . 635 68 68 TRP CB C 30.902 0.065 . 636 68 68 TRP CE3 C 133.631 0.000 . 637 68 68 TRP N N 120.059 0.036 . 638 68 68 TRP NE1 N 127.655 0.032 . 639 69 69 GLY H H 8.558 0.007 . 640 69 69 GLY HA3 H 3.807 0.012 . 641 69 69 GLY CA C 45.980 0.027 . 642 69 69 GLY N N 103.164 0.035 . 643 70 70 ASN H H 8.725 0.004 . 644 70 70 ASN HA H 5.118 0.003 . 645 70 70 ASN HB2 H 2.778 0.014 . 646 70 70 ASN HB3 H 2.542 0.013 . 647 70 70 ASN HD21 H 7.067 0.005 . 648 70 70 ASN HD22 H 6.815 0.004 . 649 70 70 ASN C C 175.241 0.000 . 650 70 70 ASN CA C 51.697 0.208 . 651 70 70 ASN CB C 38.363 0.043 . 652 70 70 ASN N N 120.100 0.060 . 653 70 70 ASN ND2 N 111.759 0.042 . 654 71 71 LEU H H 6.879 0.008 . 655 71 71 LEU HA H 4.094 0.012 . 656 71 71 LEU HB2 H 1.415 0.008 . 657 71 71 LEU HB3 H 1.042 0.027 . 658 71 71 LEU HG H 1.604 0.015 . 659 71 71 LEU HD1 H 0.800 0.015 . 660 71 71 LEU HD2 H 0.752 0.013 . 661 71 71 LEU C C 174.360 0.000 . 662 71 71 LEU CA C 54.820 0.071 . 663 71 71 LEU CB C 41.602 0.045 . 664 71 71 LEU CG C 27.168 0.051 . 665 71 71 LEU CD1 C 25.679 0.027 . 666 71 71 LEU N N 118.205 0.037 . 667 72 72 VAL H H 7.782 0.017 . 668 72 72 VAL HA H 4.001 0.013 . 669 72 72 VAL HB H 1.744 0.011 . 670 72 72 VAL HG1 H 0.815 0.014 . 671 72 72 VAL HG2 H 0.704 0.010 . 672 72 72 VAL C C 174.465 0.000 . 673 72 72 VAL CA C 62.269 0.093 . 674 72 72 VAL CB C 32.124 0.060 . 675 72 72 VAL CG1 C 22.636 0.020 . 676 72 72 VAL CG2 C 21.954 0.016 . 677 72 72 VAL N N 118.280 0.021 . 678 73 73 TYR H H 8.881 0.009 . 679 73 73 TYR HA H 4.645 0.015 . 680 73 73 TYR HB2 H 2.955 0.009 . 681 73 73 TYR HB3 H 2.684 0.010 . 682 73 73 TYR HD1 H 7.058 0.021 . 683 73 73 TYR HD2 H 6.764 0.008 . 684 73 73 TYR HE1 H 6.407 0.003 . 685 73 73 TYR C C 174.344 0.000 . 686 73 73 TYR CA C 58.050 0.113 . 687 73 73 TYR CB C 40.507 0.033 . 688 73 73 TYR N N 127.732 0.020 . 689 74 74 VAL H H 9.447 0.009 . 690 74 74 VAL HA H 4.754 0.017 . 691 74 74 VAL HB H 1.572 0.005 . 692 74 74 VAL HG1 H 0.773 0.013 . 693 74 74 VAL HG2 H 0.642 0.021 . 694 74 74 VAL C C 180.046 0.000 . 695 74 74 VAL CA C 59.792 0.049 . 696 74 74 VAL CB C 32.975 0.434 . 697 74 74 VAL CG1 C 25.199 0.021 . 698 74 74 VAL N N 122.608 0.022 . 699 75 75 VAL H H 7.217 0.017 . 700 75 75 VAL HA H 3.551 0.009 . 701 75 75 VAL HB H 1.734 0.005 . 702 75 75 VAL HG1 H 0.794 0.013 . 703 75 75 VAL HG2 H 0.696 0.000 . 704 75 75 VAL C C 174.404 0.000 . 705 75 75 VAL CA C 64.340 0.794 . 706 75 75 VAL CB C 32.569 0.057 . 707 75 75 VAL CG1 C 21.787 0.032 . 708 75 75 VAL N N 120.802 0.050 . 709 76 76 ASN H H 7.862 0.008 . 710 76 76 ASN HA H 4.725 0.008 . 711 76 76 ASN HB2 H 2.374 0.008 . 712 76 76 ASN HB3 H 2.042 0.014 . 713 76 76 ASN HD21 H 7.305 0.006 . 714 76 76 ASN HD22 H 6.574 0.005 . 715 76 76 ASN C C 173.774 0.000 . 716 76 76 ASN CA C 50.733 0.073 . 717 76 76 ASN CB C 40.414 0.067 . 718 76 76 ASN N N 124.038 0.049 . 719 76 76 ASN ND2 N 111.327 0.030 . 720 77 77 TYR H H 8.736 0.005 . 721 77 77 TYR HA H 4.667 0.009 . 722 77 77 TYR HB2 H 3.129 0.018 . 723 77 77 TYR HB3 H 2.533 0.010 . 724 77 77 TYR HD1 H 6.919 0.009 . 725 77 77 TYR HE1 H 6.665 0.010 . 726 77 77 TYR C C 176.274 0.000 . 727 77 77 TYR CA C 58.239 0.041 . 728 77 77 TYR CB C 40.089 0.097 . 729 77 77 TYR CD1 C 132.616 0.020 . 730 77 77 TYR N N 121.828 0.041 . stop_ save_