data_25675 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF TDP-43 ; _BMRB_accession_number 25675 _BMRB_flat_file_name bmr25675.str _Entry_type original _Submission_date 2015-06-26 _Accession_date 2015-06-26 _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 Mompean Miguel . . 2 Romano Valentina . . 3 Pantoja-Uceda David . . 4 Stuani Cristiana . . 5 Baralle Francisco . . 6 Buratti Emanuele . . 7 Laurents Douglas V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 351 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-22 update BMRB 'update entry citation' 2016-01-11 original author 'original release' stop_ _Original_release_date 2016-01-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The TDP-43 N-terminal domain structure at high resolution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26756435 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mompean Miguel . . 2 Romano Valentina . . 3 Pantoja-Uceda David . . 4 Stuani Cristiana . . 5 Baralle Francisco . . 6 Buratti Emanuele . . 7 Laurents Douglas V. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 283 _Journal_issue 7 _Journal_ISSN 1742-4658 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1242 _Page_last 1260 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-TERMINAL DOMAIN OF TDP-43' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9854.009 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MAGSHHHHHHGSMSEYIRVT EDENDEPIEIPSEDDGTVLL STVTAQFPGACGLRYRNPVS QCMRGVRLVEGILHAPDAGW GNLVYVVNY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLY 4 4 SER 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 HIS 10 10 HIS 11 11 GLY 12 12 SER 13 13 MET 14 14 SER 15 15 GLU 16 16 TYR 17 17 ILE 18 18 ARG 19 19 VAL 20 20 THR 21 21 GLU 22 22 ASP 23 23 GLU 24 24 ASN 25 25 ASP 26 26 GLU 27 27 PRO 28 28 ILE 29 29 GLU 30 30 ILE 31 31 PRO 32 32 SER 33 33 GLU 34 34 ASP 35 35 ASP 36 36 GLY 37 37 THR 38 38 VAL 39 39 LEU 40 40 LEU 41 41 SER 42 42 THR 43 43 VAL 44 44 THR 45 45 ALA 46 46 GLN 47 47 PHE 48 48 PRO 49 49 GLY 50 50 ALA 51 51 CYS 52 52 GLY 53 53 LEU 54 54 ARG 55 55 TYR 56 56 ARG 57 57 ASN 58 58 PRO 59 59 VAL 60 60 SER 61 61 GLN 62 62 CYS 63 63 MET 64 64 ARG 65 65 GLY 66 66 VAL 67 67 ARG 68 68 LEU 69 69 VAL 70 70 GLU 71 71 GLY 72 72 ILE 73 73 LEU 74 74 HIS 75 75 ALA 76 76 PRO 77 77 ASP 78 78 ALA 79 79 GLY 80 80 TRP 81 81 GLY 82 82 ASN 83 83 LEU 84 84 VAL 85 85 TYR 86 86 VAL 87 87 VAL 88 88 ASN 89 89 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 $entity 'E. coli' 562 Bacteria . Escherichia coli 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 'recombinant technology' . Escherichia coli . pQE30-6xHis stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity 0.6 mM 0.5 0.7 '[U-13C; U-15N]' TCEP . mM . . 'natural abundance' CD3COOD/CD3COO-Na+ . mM . . 'natural abundance' NaN3 . mM . . 'natural abundance' H20 90 % . . 'natural abundance' D20 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'TORSION ANGLE DYNAMICS AND REFINEMENT' save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'TORSION ANGLE DYNAMICS AND REFINEMENT' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 pH 3.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 3 3 GLY HA2 H 3.899 0.020 2 2 3 3 GLY HA3 H 3.899 0.020 2 3 3 3 GLY C C 173.761 0.400 1 4 3 3 GLY CA C 45.130 0.400 1 5 4 4 SER H H 8.185 0.020 1 6 4 4 SER HA H 4.304 0.020 1 7 4 4 SER HB2 H 3.676 0.020 2 8 4 4 SER HB3 H 3.676 0.020 2 9 4 4 SER C C 174.600 0.400 1 10 4 4 SER CA C 57.900 0.400 1 11 4 4 SER CB C 63.800 0.400 1 12 4 4 SER N N 115.011 0.400 1 13 5 5 HIS H H 8.641 0.020 1 14 5 5 HIS HA H 4.602 0.020 1 15 5 5 HIS HB2 H 2.986 0.020 2 16 5 5 HIS HB3 H 3.129 0.020 2 17 5 5 HIS HD2 H 7.196 0.020 1 18 5 5 HIS HE1 H 8.534 0.020 1 19 5 5 HIS C C 174.200 0.400 1 20 5 5 HIS CA C 55.268 0.400 1 21 5 5 HIS CB C 29.000 0.400 1 22 5 5 HIS CD2 C 119.955 0.400 1 23 5 5 HIS CE1 C 136.549 0.400 1 24 5 5 HIS N N 120.326 0.400 1 25 6 6 HIS H H 8.555 0.020 1 26 6 6 HIS HA H 4.627 0.020 1 27 6 6 HIS HB2 H 2.982 0.020 2 28 6 6 HIS HB3 H 3.090 0.020 2 29 6 6 HIS HD2 H 7.196 0.020 1 30 6 6 HIS HE1 H 8.534 0.020 1 31 6 6 HIS C C 174.100 0.400 1 32 6 6 HIS CA C 55.268 0.400 1 33 6 6 HIS CB C 29.300 0.400 1 34 6 6 HIS CD2 C 119.955 0.400 1 35 6 6 HIS CE1 C 136.549 0.400 1 36 6 6 HIS N N 119.478 0.400 1 37 7 7 HIS H H 8.777 0.020 1 38 7 7 HIS HA H 4.581 0.020 1 39 7 7 HIS HB2 H 2.996 0.020 2 40 7 7 HIS HB3 H 3.102 0.020 2 41 7 7 HIS HD2 H 7.196 0.020 1 42 7 7 HIS HE1 H 8.534 0.020 1 43 7 7 HIS C C 174.100 0.400 1 44 7 7 HIS CA C 55.268 0.400 1 45 7 7 HIS CB C 29.300 0.400 1 46 7 7 HIS CD2 C 119.955 0.400 1 47 7 7 HIS CE1 C 136.549 0.400 1 48 7 7 HIS N N 120.507 0.400 1 49 8 8 HIS H H 8.777 0.020 1 50 8 8 HIS HA H 4.600 0.020 1 51 8 8 HIS HB2 H 3.036 0.020 2 52 8 8 HIS HB3 H 3.103 0.020 2 53 8 8 HIS HD2 H 7.196 0.020 1 54 8 8 HIS HE1 H 8.534 0.020 1 55 8 8 HIS C C 174.200 0.400 1 56 8 8 HIS CA C 55.268 0.400 1 57 8 8 HIS CB C 29.300 0.400 1 58 8 8 HIS CD2 C 119.955 0.400 1 59 8 8 HIS CE1 C 136.549 0.400 1 60 8 8 HIS N N 120.616 0.400 1 61 9 9 HIS H H 8.785 0.020 1 62 9 9 HIS HA H 4.580 0.020 1 63 9 9 HIS HB2 H 3.082 0.020 2 64 9 9 HIS HB3 H 3.082 0.020 2 65 9 9 HIS HD2 H 7.196 0.020 1 66 9 9 HIS HE1 H 8.534 0.020 1 67 9 9 HIS C C 173.990 0.400 1 68 9 9 HIS CA C 55.000 0.400 1 69 9 9 HIS CB C 29.400 0.400 1 70 9 9 HIS CD2 C 119.955 0.400 1 71 9 9 HIS CE1 C 136.549 0.400 1 72 9 9 HIS N N 121.131 0.400 1 73 10 10 HIS H H 8.769 0.020 1 74 10 10 HIS HA H 4.594 0.020 1 75 10 10 HIS HB2 H 3.122 0.020 2 76 10 10 HIS HB3 H 3.122 0.020 2 77 10 10 HIS HD2 H 7.196 0.020 1 78 10 10 HIS HE1 H 8.534 0.020 1 79 10 10 HIS C C 174.577 0.400 1 80 10 10 HIS CA C 55.268 0.400 1 81 10 10 HIS CB C 28.900 0.400 1 82 10 10 HIS CD2 C 119.955 0.400 1 83 10 10 HIS CE1 C 136.549 0.400 1 84 10 10 HIS N N 121.437 0.400 1 85 11 11 GLY H H 8.559 0.020 1 86 11 11 GLY HA2 H 3.857 0.020 2 87 11 11 GLY HA3 H 3.971 0.020 2 88 11 11 GLY C C 174.184 0.400 1 89 11 11 GLY CA C 45.340 0.400 1 90 11 11 GLY N N 111.579 0.400 1 91 12 12 SER H H 8.353 0.020 1 92 12 12 SER HA H 4.407 0.020 1 93 12 12 SER HB2 H 3.807 0.020 2 94 12 12 SER HB3 H 3.843 0.020 2 95 12 12 SER C C 174.817 0.400 1 96 12 12 SER CA C 58.529 0.400 1 97 12 12 SER CB C 63.780 0.400 1 98 12 12 SER N N 115.987 0.400 1 99 13 13 MET H H 8.432 0.020 1 100 13 13 MET HA H 4.521 0.020 1 101 13 13 MET HB2 H 1.937 0.020 2 102 13 13 MET HB3 H 2.065 0.020 2 103 13 13 MET HG2 H 2.546 0.020 2 104 13 13 MET HG3 H 2.546 0.020 2 105 13 13 MET C C 176.003 0.400 1 106 13 13 MET CA C 55.503 0.400 1 107 13 13 MET CB C 32.843 0.400 1 108 13 13 MET CG C 30.840 0.400 1 109 13 13 MET N N 121.805 0.400 1 110 14 14 SER H H 8.205 0.020 1 111 14 14 SER HA H 4.265 0.020 1 112 14 14 SER HB2 H 3.752 0.020 2 113 14 14 SER HB3 H 3.752 0.020 2 114 14 14 SER C C 174.055 0.400 1 115 14 14 SER N N 116.515 0.400 1 116 15 15 GLU H H 8.292 0.020 1 117 15 15 GLU HA H 4.235 0.020 1 118 15 15 GLU HB2 H 1.764 0.020 2 119 15 15 GLU HB3 H 1.959 0.020 2 120 15 15 GLU HG2 H 2.136 0.020 2 121 15 15 GLU HG3 H 2.244 0.020 2 122 15 15 GLU C C 174.900 0.400 1 123 15 15 GLU CA C 55.628 0.400 1 124 15 15 GLU CB C 30.225 0.400 1 125 15 15 GLU CG C 34.480 0.400 1 126 15 15 GLU N N 122.455 0.400 1 127 16 16 TYR H H 7.955 0.020 1 128 16 16 TYR HA H 5.061 0.020 1 129 16 16 TYR HB2 H 2.588 0.020 2 130 16 16 TYR HB3 H 2.660 0.020 2 131 16 16 TYR HD1 H 6.616 0.020 3 132 16 16 TYR HD2 H 6.616 0.020 3 133 16 16 TYR HE1 H 6.464 0.020 3 134 16 16 TYR HE2 H 6.464 0.020 3 135 16 16 TYR C C 174.935 0.400 1 136 16 16 TYR CA C 56.712 0.400 1 137 16 16 TYR CB C 41.507 0.400 1 138 16 16 TYR CD1 C 132.977 0.400 3 139 16 16 TYR CE1 C 117.973 0.400 3 140 16 16 TYR N N 118.896 0.400 1 141 17 17 ILE H H 8.890 0.020 1 142 17 17 ILE HA H 4.549 0.020 1 143 17 17 ILE HB H 1.381 0.020 1 144 17 17 ILE HG12 H 0.087 0.020 2 145 17 17 ILE HG13 H 0.874 0.020 2 146 17 17 ILE HG2 H -0.230 0.020 1 147 17 17 ILE HD1 H -0.510 0.020 1 148 17 17 ILE C C 174.747 0.400 1 149 17 17 ILE CA C 59.442 0.400 1 150 17 17 ILE CB C 40.859 0.400 1 151 17 17 ILE CG1 C 25.948 0.400 1 152 17 17 ILE CG2 C 17.134 0.400 1 153 17 17 ILE CD1 C 14.237 0.400 1 154 17 17 ILE N N 115.711 0.400 1 155 18 18 ARG H H 8.636 0.020 1 156 18 18 ARG HA H 4.880 0.020 1 157 18 18 ARG HB2 H 1.903 0.020 2 158 18 18 ARG HB3 H 2.212 0.020 2 159 18 18 ARG HG2 H 1.374 0.020 2 160 18 18 ARG HG3 H 1.464 0.020 2 161 18 18 ARG HD2 H 3.087 0.020 2 162 18 18 ARG HD3 H 3.087 0.020 2 163 18 18 ARG HE H 7.181 0.020 1 164 18 18 ARG C C 174.988 0.400 1 165 18 18 ARG CA C 55.844 0.400 1 166 18 18 ARG CB C 31.730 0.400 1 167 18 18 ARG CG C 27.535 0.400 1 168 18 18 ARG CD C 44.126 0.400 1 169 18 18 ARG N N 123.175 0.400 1 170 18 18 ARG NE N 84.395 0.400 1 171 19 19 VAL H H 8.916 0.020 1 172 19 19 VAL HA H 5.464 0.020 1 173 19 19 VAL HB H 1.753 0.020 1 174 19 19 VAL HG1 H 0.557 0.020 2 175 19 19 VAL HG2 H 0.761 0.020 2 176 19 19 VAL C C 173.984 0.400 1 177 19 19 VAL CA C 59.894 0.400 1 178 19 19 VAL CB C 35.709 0.400 1 179 19 19 VAL CG1 C 24.180 0.400 2 180 19 19 VAL CG2 C 22.815 0.400 2 181 19 19 VAL N N 122.554 0.400 1 182 20 20 THR H H 8.794 0.020 1 183 20 20 THR HA H 5.081 0.020 1 184 20 20 THR HB H 3.612 0.020 1 185 20 20 THR HG2 H 0.910 0.020 1 186 20 20 THR C C 172.312 0.400 1 187 20 20 THR CA C 57.731 0.400 1 188 20 20 THR CB C 71.835 0.400 1 189 20 20 THR CG2 C 20.737 0.400 1 190 20 20 THR N N 118.638 0.400 1 191 21 21 GLU H H 8.792 0.020 1 192 21 21 GLU HA H 4.174 0.020 1 193 21 21 GLU HB2 H 2.061 0.020 2 194 21 21 GLU HB3 H 2.328 0.020 2 195 21 21 GLU HG2 H 2.532 0.020 2 196 21 21 GLU HG3 H 2.637 0.020 2 197 21 21 GLU C C 175.258 0.400 1 198 21 21 GLU CA C 56.900 0.400 1 199 21 21 GLU CB C 28.952 0.400 1 200 21 21 GLU CG C 33.515 0.400 1 201 21 21 GLU N N 124.307 0.400 1 202 22 22 ASP H H 7.932 0.020 1 203 22 22 ASP HA H 4.604 0.020 1 204 22 22 ASP HB2 H 2.717 0.020 2 205 22 22 ASP HB3 H 2.717 0.020 2 206 22 22 ASP C C 175.387 0.400 1 207 22 22 ASP CA C 53.465 0.400 1 208 22 22 ASP CB C 42.875 0.400 1 209 22 22 ASP N N 117.282 0.400 1 210 23 23 GLU H H 9.232 0.020 1 211 23 23 GLU HA H 3.938 0.020 1 212 23 23 GLU HB2 H 1.970 0.020 2 213 23 23 GLU HB3 H 1.970 0.020 2 214 23 23 GLU HG2 H 2.262 0.020 2 215 23 23 GLU HG3 H 2.262 0.020 2 216 23 23 GLU C C 176.062 0.400 1 217 23 23 GLU CA C 59.442 0.400 1 218 23 23 GLU CB C 29.436 0.400 1 219 23 23 GLU CG C 36.107 0.400 1 220 23 23 GLU N N 123.785 0.400 1 221 24 24 ASN H H 8.694 0.020 1 222 24 24 ASN HA H 4.688 0.020 1 223 24 24 ASN HB2 H 2.679 0.020 2 224 24 24 ASN HB3 H 2.852 0.020 2 225 24 24 ASN HD21 H 7.705 0.020 2 226 24 24 ASN HD22 H 6.889 0.020 2 227 24 24 ASN C C 174.636 0.400 1 228 24 24 ASN CA C 53.898 0.400 1 229 24 24 ASN CB C 38.903 0.400 1 230 24 24 ASN N N 115.807 0.400 1 231 24 24 ASN ND2 N 114.038 0.400 1 232 25 25 ASP H H 7.987 0.020 1 233 25 25 ASP HA H 4.955 0.020 1 234 25 25 ASP HB2 H 2.787 0.020 2 235 25 25 ASP HB3 H 2.940 0.020 2 236 25 25 ASP C C 175.269 0.400 1 237 25 25 ASP CA C 52.190 0.400 1 238 25 25 ASP CB C 40.792 0.400 1 239 25 25 ASP N N 119.629 0.400 1 240 26 26 GLU H H 8.718 0.020 1 241 26 26 GLU HA H 4.522 0.020 1 242 26 26 GLU HB2 H 2.047 0.020 2 243 26 26 GLU HB3 H 2.047 0.020 2 244 26 26 GLU HG2 H 2.541 0.020 2 245 26 26 GLU HG3 H 2.541 0.020 2 246 26 26 GLU CA C 54.120 0.400 1 247 26 26 GLU CB C 28.899 0.400 1 248 26 26 GLU CG C 33.519 0.400 1 249 26 26 GLU N N 123.692 0.400 1 250 27 27 PRO HA H 4.729 0.020 1 251 27 27 PRO HB2 H 1.859 0.020 2 252 27 27 PRO HB3 H 1.958 0.020 2 253 27 27 PRO HG2 H 1.832 0.020 2 254 27 27 PRO HG3 H 1.962 0.020 2 255 27 27 PRO HD2 H 3.685 0.020 2 256 27 27 PRO HD3 H 3.986 0.020 2 257 27 27 PRO C C 176.126 0.400 1 258 27 27 PRO CA C 62.351 0.400 1 259 27 27 PRO CB C 33.519 0.400 1 260 27 27 PRO CG C 27.333 0.400 1 261 27 27 PRO CD C 50.935 0.400 1 262 28 28 ILE H H 9.244 0.020 1 263 28 28 ILE HA H 4.474 0.020 1 264 28 28 ILE HB H 1.928 0.020 1 265 28 28 ILE HG12 H 1.363 0.020 2 266 28 28 ILE HG13 H 1.474 0.020 2 267 28 28 ILE HG2 H 0.897 0.020 1 268 28 28 ILE HD1 H 0.725 0.020 1 269 28 28 ILE C C 175.181 0.400 1 270 28 28 ILE CA C 59.448 0.400 1 271 28 28 ILE CB C 40.626 0.400 1 272 28 28 ILE CG1 C 26.978 0.400 1 273 28 28 ILE CG2 C 17.907 0.400 1 274 28 28 ILE CD1 C 13.749 0.400 1 275 28 28 ILE N N 118.646 0.400 1 276 29 29 GLU H H 8.220 0.020 1 277 29 29 GLU HA H 4.905 0.020 1 278 29 29 GLU HB2 H 1.434 0.020 2 279 29 29 GLU HB3 H 1.710 0.020 2 280 29 29 GLU HG2 H 1.953 0.020 2 281 29 29 GLU HG3 H 2.300 0.020 2 282 29 29 GLU C C 175.739 0.400 1 283 29 29 GLU CA C 55.288 0.400 1 284 29 29 GLU CB C 29.040 0.400 1 285 29 29 GLU CG C 33.814 0.400 1 286 29 29 GLU N N 120.763 0.400 1 287 30 30 ILE H H 9.307 0.020 1 288 30 30 ILE HA H 4.746 0.020 1 289 30 30 ILE HB H 1.808 0.020 1 290 30 30 ILE HG12 H 1.240 0.020 2 291 30 30 ILE HG13 H 1.394 0.020 2 292 30 30 ILE HG2 H 0.717 0.020 1 293 30 30 ILE HD1 H 0.684 0.020 1 294 30 30 ILE CA C 55.714 0.400 1 295 30 30 ILE CB C 38.853 0.400 1 296 30 30 ILE CG1 C 26.537 0.400 1 297 30 30 ILE CG2 C 16.860 0.400 1 298 30 30 ILE CD1 C 12.118 0.400 1 299 30 30 ILE N N 124.950 0.400 1 300 31 31 PRO HA H 4.383 0.020 1 301 31 31 PRO HB2 H 1.623 0.020 2 302 31 31 PRO HB3 H 1.623 0.020 2 303 31 31 PRO HD2 H 3.718 0.020 2 304 31 31 PRO HD3 H 3.718 0.020 2 305 31 31 PRO C C 175.768 0.400 1 306 31 31 PRO CA C 62.782 0.400 1 307 31 31 PRO CB C 32.367 0.400 1 308 31 31 PRO CG C 27.141 0.400 1 309 31 31 PRO CD C 50.918 0.400 1 310 32 32 SER H H 7.835 0.020 1 311 32 32 SER HA H 4.567 0.020 1 312 32 32 SER HB2 H 3.188 0.020 2 313 32 32 SER HB3 H 3.883 0.020 2 314 32 32 SER C C 175.170 0.400 1 315 32 32 SER CA C 56.211 0.400 1 316 32 32 SER CB C 65.701 0.400 1 317 32 32 SER N N 114.522 0.400 1 318 33 33 GLU H H 9.229 0.020 1 319 33 33 GLU HA H 4.293 0.020 1 320 33 33 GLU HB2 H 2.113 0.020 2 321 33 33 GLU HB3 H 2.254 0.020 2 322 33 33 GLU HG2 H 2.262 0.020 2 323 33 33 GLU HG3 H 2.262 0.020 2 324 33 33 GLU C C 178.843 0.400 1 325 33 33 GLU CB C 30.593 0.400 1 326 33 33 GLU CG C 36.199 0.400 1 327 33 33 GLU N N 118.001 0.400 1 328 34 34 ASP H H 9.067 0.020 1 329 34 34 ASP HA H 4.272 0.020 1 330 34 34 ASP HB2 H 2.701 0.020 2 331 34 34 ASP HB3 H 2.701 0.020 2 332 34 34 ASP C C 175.680 0.400 1 333 34 34 ASP CA C 56.962 0.400 1 334 34 34 ASP CB C 40.086 0.400 1 335 34 34 ASP N N 122.097 0.400 1 336 35 35 ASP H H 7.701 0.020 1 337 35 35 ASP HA H 4.495 0.020 1 338 35 35 ASP HB2 H 2.556 0.020 2 339 35 35 ASP HB3 H 3.034 0.020 2 340 35 35 ASP C C 177.470 0.400 1 341 35 35 ASP CA C 52.916 0.400 1 342 35 35 ASP CB C 39.813 0.400 1 343 35 35 ASP N N 115.678 0.400 1 344 36 36 GLY H H 8.211 0.020 1 345 36 36 GLY HA2 H 3.892 0.020 2 346 36 36 GLY HA3 H 4.345 0.020 2 347 36 36 GLY C C 175.387 0.400 1 348 36 36 GLY CA C 45.526 0.400 1 349 36 36 GLY N N 107.781 0.400 1 350 37 37 THR H H 7.890 0.020 1 351 37 37 THR HA H 4.787 0.020 1 352 37 37 THR HB H 3.983 0.020 1 353 37 37 THR HG2 H 0.771 0.020 1 354 37 37 THR C C 175.874 0.400 1 355 37 37 THR CA C 61.569 0.400 1 356 37 37 THR CB C 71.292 0.400 1 357 37 37 THR CG2 C 21.447 0.400 1 358 37 37 THR N N 113.224 0.400 1 359 38 38 VAL H H 8.382 0.020 1 360 38 38 VAL HA H 4.347 0.020 1 361 38 38 VAL HB H 1.454 0.020 1 362 38 38 VAL HG1 H 0.114 0.020 2 363 38 38 VAL HG2 H 0.490 0.020 2 364 38 38 VAL C C 175.187 0.400 1 365 38 38 VAL CA C 61.037 0.400 1 366 38 38 VAL CB C 35.474 0.400 1 367 38 38 VAL CG1 C 21.389 0.400 2 368 38 38 VAL CG2 C 20.910 0.400 2 369 38 38 VAL N N 117.698 0.400 1 370 39 39 LEU H H 8.516 0.020 1 371 39 39 LEU HA H 4.499 0.020 1 372 39 39 LEU HB2 H 1.690 0.020 2 373 39 39 LEU HB3 H 2.016 0.020 2 374 39 39 LEU HG H 1.599 0.020 1 375 39 39 LEU HD1 H 0.794 0.020 2 376 39 39 LEU C C 178.655 0.400 1 377 39 39 LEU CA C 54.994 0.400 1 378 39 39 LEU CB C 40.660 0.400 1 379 39 39 LEU CG C 26.822 0.400 1 380 39 39 LEU CD1 C 25.120 0.400 2 381 39 39 LEU CD2 C 23.015 0.400 2 382 39 39 LEU N N 126.182 0.400 1 383 40 40 LEU H H 8.666 0.020 1 384 40 40 LEU HA H 3.973 0.020 1 385 40 40 LEU HB2 H 1.675 0.020 2 386 40 40 LEU HB3 H 1.891 0.020 2 387 40 40 LEU HG H 0.916 0.020 1 388 40 40 LEU HD1 H 0.629 0.020 2 389 40 40 LEU C C 178.620 0.400 1 390 40 40 LEU CA C 58.256 0.400 1 391 40 40 LEU CB C 40.998 0.400 1 392 40 40 LEU CG C 26.240 0.400 1 393 40 40 LEU CD2 C 21.577 0.400 2 394 40 40 LEU N N 125.652 0.400 1 395 41 41 SER H H 8.758 0.020 1 396 41 41 SER HA H 4.359 0.020 1 397 41 41 SER HB2 H 3.788 0.020 2 398 41 41 SER HB3 H 3.877 0.020 2 399 41 41 SER C C 176.760 0.400 1 400 41 41 SER CA C 60.390 0.400 1 401 41 41 SER CB C 62.032 0.400 1 402 41 41 SER N N 112.797 0.400 1 403 42 42 THR H H 7.461 0.020 1 404 42 42 THR HA H 3.993 0.020 1 405 42 42 THR HB H 4.346 0.020 1 406 42 42 THR HG2 H 1.348 0.020 1 407 42 42 THR C C 176.226 0.400 1 408 42 42 THR CA C 65.206 0.400 1 409 42 42 THR CB C 67.912 0.400 1 410 42 42 THR CG2 C 23.921 0.400 1 411 42 42 THR N N 121.066 0.400 1 412 43 43 VAL H H 7.288 0.020 1 413 43 43 VAL HA H 3.594 0.020 1 414 43 43 VAL HB H 2.461 0.020 1 415 43 43 VAL HG1 H 0.777 0.020 2 416 43 43 VAL HG2 H 0.742 0.020 2 417 43 43 VAL C C 178.796 0.400 1 418 43 43 VAL CA C 66.808 0.400 1 419 43 43 VAL CB C 31.840 0.400 1 420 43 43 VAL CG1 C 22.323 0.400 2 421 43 43 VAL CG2 C 21.926 0.400 2 422 43 43 VAL N N 120.996 0.400 1 423 44 44 THR H H 9.189 0.020 1 424 44 44 THR HA H 4.202 0.020 1 425 44 44 THR HB H 4.354 0.020 1 426 44 44 THR HG2 H 1.353 0.020 1 427 44 44 THR C C 176.337 0.400 1 428 44 44 THR CA C 64.358 0.400 1 429 44 44 THR CB C 68.969 0.400 1 430 44 44 THR CG2 C 23.372 0.400 1 431 44 44 THR N N 113.305 0.400 1 432 45 45 ALA H H 7.274 0.020 1 433 45 45 ALA HA H 4.049 0.020 1 434 45 45 ALA HB H 1.460 0.020 1 435 45 45 ALA C C 178.685 0.400 1 436 45 45 ALA CA C 54.626 0.400 1 437 45 45 ALA CB C 18.277 0.400 1 438 45 45 ALA N N 121.618 0.400 1 439 46 46 GLN H H 6.860 0.020 1 440 46 46 GLN HA H 4.130 0.020 1 441 46 46 GLN HB2 H 1.597 0.020 2 442 46 46 GLN HB3 H 1.634 0.020 2 443 46 46 GLN HG2 H 2.126 0.020 2 444 46 46 GLN HG3 H 2.548 0.020 2 445 46 46 GLN HE21 H 7.405 0.020 2 446 46 46 GLN HE22 H 6.780 0.020 2 447 46 46 GLN C C 174.823 0.400 1 448 46 46 GLN CA C 55.250 0.400 1 449 46 46 GLN CB C 29.920 0.400 1 450 46 46 GLN CG C 32.967 0.400 1 451 46 46 GLN N N 112.595 0.400 1 452 46 46 GLN NE2 N 113.135 0.400 1 453 47 47 PHE H H 8.344 0.020 1 454 47 47 PHE HA H 4.965 0.020 1 455 47 47 PHE HB2 H 2.691 0.020 2 456 47 47 PHE HB3 H 3.050 0.020 2 457 47 47 PHE HD1 H 7.224 0.020 3 458 47 47 PHE HD2 H 7.224 0.020 3 459 47 47 PHE HE1 H 7.103 0.020 3 460 47 47 PHE HE2 H 7.103 0.020 3 461 47 47 PHE HZ H 7.269 0.020 1 462 47 47 PHE CA C 54.741 0.400 1 463 47 47 PHE CB C 39.614 0.400 1 464 47 47 PHE CD1 C 132.664 0.400 3 465 47 47 PHE CE1 C 130.890 0.400 3 466 47 47 PHE CZ C 129.294 0.400 1 467 47 47 PHE N N 118.197 0.400 1 468 48 48 PRO HA H 4.440 0.020 1 469 48 48 PRO HB2 H 1.896 0.020 2 470 48 48 PRO HB3 H 2.306 0.020 2 471 48 48 PRO HG2 H 1.991 0.020 2 472 48 48 PRO HG3 H 2.062 0.020 2 473 48 48 PRO HD2 H 3.290 0.020 2 474 48 48 PRO HD3 H 3.664 0.020 2 475 48 48 PRO C C 178.626 0.400 1 476 48 48 PRO CA C 64.340 0.400 1 477 48 48 PRO CB C 31.446 0.400 1 478 48 48 PRO CG C 27.591 0.400 1 479 48 48 PRO CD C 50.015 0.400 1 480 49 49 GLY H H 8.849 0.020 1 481 49 49 GLY HA2 H 3.703 0.020 2 482 49 49 GLY HA3 H 4.415 0.020 2 483 49 49 GLY C C 174.307 0.400 1 484 49 49 GLY CA C 44.761 0.400 1 485 49 49 GLY N N 111.697 0.400 1 486 50 50 ALA H H 8.032 0.020 1 487 50 50 ALA HA H 3.828 0.020 1 488 50 50 ALA HB H 1.261 0.020 1 489 50 50 ALA C C 177.534 0.400 1 490 50 50 ALA CA C 53.406 0.400 1 491 50 50 ALA CB C 20.390 0.400 1 492 50 50 ALA N N 122.602 0.400 1 493 51 51 CYS H H 9.094 0.020 1 494 51 51 CYS HA H 4.545 0.020 1 495 51 51 CYS HB2 H 2.773 0.020 2 496 51 51 CYS HB3 H 2.868 0.020 2 497 51 51 CYS C C 174.248 0.400 1 498 51 51 CYS CA C 57.407 0.400 1 499 51 51 CYS CB C 29.813 0.400 1 500 51 51 CYS N N 114.410 0.400 1 501 52 52 GLY H H 7.467 0.020 1 502 52 52 GLY HA2 H 3.661 0.020 2 503 52 52 GLY HA3 H 4.302 0.020 2 504 52 52 GLY C C 170.769 0.400 1 505 52 52 GLY CA C 44.961 0.400 1 506 52 52 GLY N N 106.620 0.400 1 507 53 53 LEU H H 8.900 0.020 1 508 53 53 LEU HA H 5.345 0.020 1 509 53 53 LEU HB2 H 1.544 0.020 2 510 53 53 LEU HB3 H 1.606 0.020 2 511 53 53 LEU HG H 1.419 0.020 1 512 53 53 LEU HD1 H 0.820 0.020 2 513 53 53 LEU HD2 H 0.553 0.020 2 514 53 53 LEU C C 175.563 0.400 1 515 53 53 LEU CA C 53.652 0.400 1 516 53 53 LEU CB C 48.585 0.400 1 517 53 53 LEU CG C 26.730 0.400 1 518 53 53 LEU CD1 C 24.451 0.400 2 519 53 53 LEU CD2 C 24.236 0.400 2 520 53 53 LEU N N 117.961 0.400 1 521 54 54 ARG H H 9.493 0.020 1 522 54 54 ARG HA H 5.611 0.020 1 523 54 54 ARG HB2 H 1.666 0.020 2 524 54 54 ARG HB3 H 1.730 0.020 2 525 54 54 ARG HG2 H 1.198 0.020 2 526 54 54 ARG HG3 H 1.321 0.020 2 527 54 54 ARG HD2 H 2.898 0.020 2 528 54 54 ARG HD3 H 3.076 0.020 2 529 54 54 ARG HE H 6.940 0.020 1 530 54 54 ARG C C 173.638 0.400 1 531 54 54 ARG CA C 54.447 0.400 1 532 54 54 ARG CB C 34.538 0.400 1 533 54 54 ARG CG C 26.460 0.400 1 534 54 54 ARG CD C 43.707 0.400 1 535 54 54 ARG N N 119.739 0.400 1 536 54 54 ARG NE N 83.767 0.400 1 537 55 55 TYR H H 8.972 0.020 1 538 55 55 TYR HA H 4.788 0.020 1 539 55 55 TYR HB2 H 2.424 0.020 2 540 55 55 TYR HB3 H 3.008 0.020 2 541 55 55 TYR HD1 H 6.810 0.020 3 542 55 55 TYR HD2 H 6.810 0.020 3 543 55 55 TYR HE1 H 6.581 0.020 3 544 55 55 TYR HE2 H 6.581 0.020 3 545 55 55 TYR C C 172.417 0.400 1 546 55 55 TYR CA C 55.993 0.400 1 547 55 55 TYR CB C 41.100 0.400 1 548 55 55 TYR CD2 C 134.346 0.400 3 549 55 55 TYR CE2 C 116.680 0.400 3 550 55 55 TYR N N 115.879 0.400 1 551 56 56 ARG H H 8.883 0.020 1 552 56 56 ARG HA H 4.283 0.020 1 553 56 56 ARG HB3 H 1.556 0.020 2 554 56 56 ARG HG3 H 1.155 0.020 2 555 56 56 ARG HD2 H 3.056 0.020 2 556 56 56 ARG HD3 H 3.056 0.020 2 557 56 56 ARG HE H 7.054 0.020 1 558 56 56 ARG C C 175.598 0.400 1 559 56 56 ARG CA C 55.168 0.400 1 560 56 56 ARG CB C 30.753 0.400 1 561 56 56 ARG CG C 27.661 0.400 1 562 56 56 ARG CD C 43.242 0.400 1 563 56 56 ARG N N 121.380 0.400 1 564 56 56 ARG NE N 84.335 0.400 1 565 57 57 ASN H H 8.428 0.020 1 566 57 57 ASN HA H 4.808 0.020 1 567 57 57 ASN HB2 H 2.453 0.020 2 568 57 57 ASN HB3 H 3.153 0.020 2 569 57 57 ASN HD21 H 7.498 0.020 2 570 57 57 ASN HD22 H 7.425 0.020 2 571 57 57 ASN CA C 51.255 0.400 1 572 57 57 ASN CB C 39.741 0.400 1 573 57 57 ASN N N 127.980 0.400 1 574 57 57 ASN ND2 N 114.388 0.400 1 575 58 58 PRO HA H 4.293 0.020 1 576 58 58 PRO HB2 H 2.028 0.020 2 577 58 58 PRO HB3 H 2.339 0.020 2 578 58 58 PRO HG2 H 2.110 0.020 2 579 58 58 PRO HG3 H 2.110 0.020 2 580 58 58 PRO HD2 H 3.933 0.020 2 581 58 58 PRO HD3 H 4.148 0.020 2 582 58 58 PRO C C 177.241 0.400 1 583 58 58 PRO CA C 64.592 0.400 1 584 58 58 PRO CB C 32.288 0.400 1 585 58 58 PRO CG C 27.517 0.400 1 586 58 58 PRO CD C 50.910 0.400 1 587 59 59 VAL H H 7.965 0.020 1 588 59 59 VAL HA H 3.909 0.020 1 589 59 59 VAL HB H 2.072 0.020 1 590 59 59 VAL HG1 H 0.976 0.020 2 591 59 59 VAL HG2 H 0.909 0.020 2 592 59 59 VAL C C 177.077 0.400 1 593 59 59 VAL CA C 64.722 0.400 1 594 59 59 VAL CB C 31.961 0.400 1 595 59 59 VAL CG1 C 20.945 0.400 2 596 59 59 VAL CG2 C 21.121 0.400 2 597 59 59 VAL N N 117.104 0.400 1 598 60 60 SER H H 7.691 0.020 1 599 60 60 SER HA H 4.427 0.020 1 600 60 60 SER HB2 H 3.745 0.020 2 601 60 60 SER HB3 H 4.030 0.020 2 602 60 60 SER C C 175.252 0.400 1 603 60 60 SER CA C 58.314 0.400 1 604 60 60 SER CB C 65.134 0.400 1 605 60 60 SER N N 113.119 0.400 1 606 61 61 GLN H H 8.309 0.020 1 607 61 61 GLN HA H 3.860 0.020 1 608 61 61 GLN HB2 H 2.338 0.020 2 609 61 61 GLN HB3 H 2.338 0.020 2 610 61 61 GLN HG2 H 2.134 0.020 2 611 61 61 GLN HG3 H 2.134 0.020 2 612 61 61 GLN HE21 H 7.312 0.020 2 613 61 61 GLN HE22 H 6.703 0.020 2 614 61 61 GLN C C 174.882 0.400 1 615 61 61 GLN CA C 57.336 0.400 1 616 61 61 GLN CB C 26.000 0.400 1 617 61 61 GLN CG C 33.491 0.400 1 618 61 61 GLN N N 115.138 0.400 1 619 61 61 GLN NE2 N 112.719 0.400 1 620 62 62 CYS H H 7.664 0.020 1 621 62 62 CYS HA H 4.532 0.020 1 622 62 62 CYS HB2 H 2.744 0.020 2 623 62 62 CYS HB3 H 2.837 0.020 2 624 62 62 CYS C C 174.242 0.400 1 625 62 62 CYS CA C 58.084 0.400 1 626 62 62 CYS CB C 29.256 0.400 1 627 62 62 CYS N N 116.568 0.400 1 628 63 63 MET H H 8.733 0.020 1 629 63 63 MET HA H 4.095 0.020 1 630 63 63 MET HB2 H 2.000 0.020 2 631 63 63 MET HB3 H 2.000 0.020 2 632 63 63 MET HG2 H 2.555 0.020 2 633 63 63 MET HG3 H 2.555 0.020 2 634 63 63 MET C C 176.437 0.400 1 635 63 63 MET CA C 54.992 0.400 1 636 63 63 MET CB C 32.828 0.400 1 637 63 63 MET CG C 30.859 0.400 1 638 63 63 MET N N 122.627 0.400 1 639 64 64 ARG H H 8.995 0.020 1 640 64 64 ARG HA H 4.467 0.020 1 641 64 64 ARG HB2 H 1.477 0.020 2 642 64 64 ARG HB3 H 1.477 0.020 2 643 64 64 ARG HG2 H 0.998 0.020 2 644 64 64 ARG HG3 H 0.998 0.020 2 645 64 64 ARG HD2 H 3.128 0.020 2 646 64 64 ARG HD3 H 3.182 0.020 2 647 64 64 ARG HE H 7.118 0.020 1 648 64 64 ARG C C 174.618 0.400 1 649 64 64 ARG CA C 53.788 0.400 1 650 64 64 ARG CB C 33.535 0.400 1 651 64 64 ARG CG C 26.634 0.400 1 652 64 64 ARG CD C 43.008 0.400 1 653 64 64 ARG N N 124.300 0.400 1 654 64 64 ARG NE N 84.526 0.400 1 655 65 65 GLY H H 8.474 0.020 1 656 65 65 GLY HA2 H 3.702 0.020 2 657 65 65 GLY HA3 H 3.702 0.020 2 658 65 65 GLY C C 174.589 0.400 1 659 65 65 GLY N N 107.0 0.400 1 660 66 66 VAL H H 8.313 0.020 1 661 66 66 VAL HA H 4.195 0.020 1 662 66 66 VAL HB H 1.983 0.020 1 663 66 66 VAL HG1 H 1.193 0.020 2 664 66 66 VAL HG2 H 1.203 0.020 2 665 66 66 VAL C C 176.220 0.400 1 666 66 66 VAL CA C 62.477 0.400 1 667 66 66 VAL CB C 32.677 0.400 1 668 66 66 VAL CG1 C 24.858 0.400 2 669 66 66 VAL CG2 C 23.375 0.400 2 670 66 66 VAL N N 124.050 0.400 1 671 67 67 ARG H H 9.314 0.020 1 672 67 67 ARG HA H 4.048 0.020 1 673 67 67 ARG HB2 H 1.753 0.020 2 674 67 67 ARG HB3 H 1.753 0.020 2 675 67 67 ARG HG2 H 1.353 0.020 2 676 67 67 ARG HG3 H 1.353 0.020 2 677 67 67 ARG HD2 H 2.997 0.020 2 678 67 67 ARG HD3 H 3.085 0.020 2 679 67 67 ARG HE H 7.133 0.020 1 680 67 67 ARG C C 173.497 0.400 1 681 67 67 ARG CA C 58.376 0.400 1 682 67 67 ARG CB C 30.932 0.400 1 683 67 67 ARG CG C 27.528 0.400 1 684 67 67 ARG CD C 43.275 0.400 1 685 67 67 ARG N N 131.490 0.400 1 686 67 67 ARG NE N 84.069 0.400 1 687 68 68 LEU H H 8.299 0.020 1 688 68 68 LEU HA H 5.204 0.020 1 689 68 68 LEU HB2 H 1.489 0.020 2 690 68 68 LEU HB3 H 1.934 0.020 2 691 68 68 LEU HG H 1.026 0.020 1 692 68 68 LEU HD1 H 0.710 0.020 2 693 68 68 LEU HD2 H 0.725 0.020 2 694 68 68 LEU C C 175.950 0.400 1 695 68 68 LEU CA C 53.814 0.400 1 696 68 68 LEU CB C 44.093 0.400 1 697 68 68 LEU CG C 27.250 0.400 1 698 68 68 LEU CD1 C 23.915 0.400 2 699 68 68 LEU N N 130.230 0.400 1 700 69 69 VAL H H 9.044 0.020 1 701 69 69 VAL HA H 4.327 0.020 1 702 69 69 VAL HB H 2.024 0.020 1 703 69 69 VAL HG1 H 0.950 0.020 2 704 69 69 VAL HG2 H 0.826 0.020 2 705 69 69 VAL C C 176.155 0.400 1 706 69 69 VAL CA C 61.354 0.400 1 707 69 69 VAL CB C 35.105 0.400 1 708 69 69 VAL CG1 C 21.152 0.400 2 709 69 69 VAL CG2 C 20.596 0.400 2 710 69 69 VAL N N 127.090 0.400 1 711 70 70 GLU H H 9.646 0.020 1 712 70 70 GLU HA H 3.916 0.020 1 713 70 70 GLU HB2 H 2.045 0.020 2 714 70 70 GLU HB3 H 2.026 0.020 2 715 70 70 GLU HG2 H 2.400 0.020 2 716 70 70 GLU HG3 H 2.400 0.020 2 717 70 70 GLU C C 175.891 0.400 1 718 70 70 GLU CA C 56.830 0.400 1 719 70 70 GLU CB C 27.190 0.400 1 720 70 70 GLU CG C 34.512 0.400 1 721 70 70 GLU N N 128.672 0.400 1 722 71 71 GLY H H 8.417 0.020 1 723 71 71 GLY HA2 H 3.529 0.020 2 724 71 71 GLY HA3 H 4.198 0.020 2 725 71 71 GLY C C 173.327 0.400 1 726 71 71 GLY CA C 46.048 0.400 1 727 71 71 GLY N N 117.967 0.400 1 728 72 72 ILE H H 8.124 0.020 1 729 72 72 ILE HA H 4.237 0.020 1 730 72 72 ILE HB H 2.163 0.020 1 731 72 72 ILE HG12 H 1.046 0.020 2 732 72 72 ILE HG13 H 1.564 0.020 2 733 72 72 ILE HG2 H 0.557 0.020 1 734 72 72 ILE HD1 H 0.834 0.020 1 735 72 72 ILE C C 174.882 0.400 1 736 72 72 ILE CA C 61.428 0.400 1 737 72 72 ILE CB C 38.851 0.400 1 738 72 72 ILE CG1 C 26.913 0.400 1 739 72 72 ILE CG2 C 17.915 0.400 1 740 72 72 ILE CD1 C 12.335 0.400 1 741 72 72 ILE N N 123.402 0.400 1 742 73 73 LEU H H 9.353 0.020 1 743 73 73 LEU HA H 5.199 0.020 1 744 73 73 LEU HB2 H 1.319 0.020 2 745 73 73 LEU HB3 H 2.225 0.020 2 746 73 73 LEU HG H 1.543 0.020 1 747 73 73 LEU HD1 H 0.852 0.020 2 748 73 73 LEU HD2 H 0.596 0.020 2 749 73 73 LEU C C 175.932 0.400 1 750 73 73 LEU CA C 54.245 0.400 1 751 73 73 LEU CB C 41.882 0.400 1 752 73 73 LEU CG C 28.720 0.400 1 753 73 73 LEU CD1 C 26.367 0.400 2 754 73 73 LEU CD2 C 26.123 0.400 2 755 73 73 LEU N N 129.380 0.400 1 756 74 74 HIS H H 8.541 0.020 1 757 74 74 HIS HA H 4.611 0.020 1 758 74 74 HIS HB2 H 2.693 0.020 2 759 74 74 HIS HB3 H 2.996 0.020 2 760 74 74 HIS HE1 H 8.691 0.020 1 761 74 74 HIS C C 172.371 0.400 1 762 74 74 HIS CA C 53.825 0.400 1 763 74 74 HIS CB C 30.851 0.400 1 764 74 74 HIS CE1 C 136.823 0.400 1 765 74 74 HIS N N 120.040 0.400 1 766 75 75 ALA H H 8.413 0.020 1 767 75 75 ALA HA H 1.749 0.020 1 768 75 75 ALA HB H -0.039 0.020 1 769 75 75 ALA CA C 49.937 0.400 1 770 75 75 ALA CB C 15.948 0.400 1 771 75 75 ALA N N 125.980 0.400 1 772 76 76 PRO HA H 4.282 0.020 1 773 76 76 PRO HB2 H 1.590 0.020 2 774 76 76 PRO HB3 H 1.590 0.020 2 775 76 76 PRO HG2 H 1.802 0.020 2 776 76 76 PRO HG3 H 2.337 0.020 2 777 76 76 PRO HD2 H 2.456 0.020 2 778 76 76 PRO HD3 H 2.935 0.020 2 779 76 76 PRO C C 176.185 0.400 1 780 76 76 PRO CA C 62.281 0.400 1 781 76 76 PRO CB C 32.272 0.400 1 782 76 76 PRO CG C 27.694 0.400 1 783 76 76 PRO CD C 50.907 0.400 1 784 77 77 ASP H H 8.454 0.020 1 785 77 77 ASP HA H 4.090 0.020 1 786 77 77 ASP HB2 H 2.536 0.020 2 787 77 77 ASP HB3 H 2.632 0.020 2 788 77 77 ASP C C 176.977 0.400 1 789 77 77 ASP CA C 57.504 0.400 1 790 77 77 ASP CB C 39.910 0.400 1 791 77 77 ASP N N 122.297 0.400 1 792 78 78 ALA H H 8.032 0.020 1 793 78 78 ALA HA H 4.249 0.020 1 794 78 78 ALA HB H 1.376 0.020 1 795 78 78 ALA C C 177.458 0.400 1 796 78 78 ALA CA C 52.724 0.400 1 797 78 78 ALA CB C 18.746 0.400 1 798 78 78 ALA N N 118.586 0.400 1 799 79 79 GLY H H 7.902 0.020 1 800 79 79 GLY HA2 H 3.354 0.020 2 801 79 79 GLY HA3 H 4.358 0.020 2 802 79 79 GLY C C 172.928 0.400 1 803 79 79 GLY CA C 43.341 0.400 1 804 79 79 GLY N N 107.830 0.400 1 805 80 80 TRP H H 8.389 0.020 1 806 80 80 TRP HA H 4.535 0.020 1 807 80 80 TRP HB2 H 3.103 0.020 2 808 80 80 TRP HB3 H 3.283 0.020 2 809 80 80 TRP HD1 H 7.179 0.020 1 810 80 80 TRP HE1 H 10.082 0.020 1 811 80 80 TRP HE3 H 7.040 0.020 1 812 80 80 TRP HZ2 H 6.964 0.020 1 813 80 80 TRP HZ3 H 6.015 0.020 1 814 80 80 TRP HH2 H 6.314 0.020 1 815 80 80 TRP C C 180.190 0.400 1 816 80 80 TRP CA C 58.670 0.400 1 817 80 80 TRP CB C 31.086 0.400 1 818 80 80 TRP CD1 C 128.300 0.400 1 819 80 80 TRP CE3 C 118.656 0.400 1 820 80 80 TRP CZ2 C 114.461 0.400 1 821 80 80 TRP CZ3 C 120.543 0.400 1 822 80 80 TRP CH2 C 122.828 0.400 1 823 80 80 TRP N N 119.474 0.400 1 824 80 80 TRP NE1 N 127.670 0.400 1 825 81 81 GLY H H 8.519 0.020 1 826 81 81 GLY HA2 H 3.537 0.020 2 827 81 81 GLY HA3 H 4.211 0.020 2 828 81 81 GLY C C 174.110 0.400 1 829 81 81 GLY CA C 45.879 0.400 1 830 81 81 GLY N N 103.130 0.400 1 831 82 82 ASN H H 8.800 0.020 1 832 82 82 ASN HA H 5.076 0.020 1 833 82 82 ASN HB2 H 2.772 0.020 2 834 82 82 ASN HB3 H 2.899 0.020 2 835 82 82 ASN HD21 H 7.559 0.020 2 836 82 82 ASN HD22 H 6.845 0.020 2 837 82 82 ASN C C 175.211 0.400 1 838 82 82 ASN CA C 51.985 0.400 1 839 82 82 ASN CB C 38.657 0.400 1 840 82 82 ASN N N 120.652 0.400 1 841 82 82 ASN ND2 N 111.858 0.400 1 842 83 83 LEU H H 6.883 0.020 1 843 83 83 LEU HA H 4.129 0.020 1 844 83 83 LEU HB2 H 1.073 0.020 2 845 83 83 LEU HB3 H 1.454 0.020 2 846 83 83 LEU HG H 1.278 0.020 1 847 83 83 LEU HD1 H 1.078 0.020 2 848 83 83 LEU HD2 H 0.829 0.020 2 849 83 83 LEU C C 174.442 0.400 1 850 83 83 LEU CA C 54.799 0.400 1 851 83 83 LEU CB C 41.857 0.400 1 852 83 83 LEU CG C 26.705 0.400 1 853 83 83 LEU CD1 C 24.967 0.400 2 854 83 83 LEU CD2 C 23.756 0.400 2 855 83 83 LEU N N 118.129 0.400 1 856 84 84 VAL H H 7.835 0.020 1 857 84 84 VAL HA H 4.055 0.020 1 858 84 84 VAL HB H 1.802 0.020 1 859 84 84 VAL HG1 H 0.872 0.020 2 860 84 84 VAL HG2 H 0.749 0.020 2 861 84 84 VAL C C 174.630 0.400 1 862 84 84 VAL CA C 62.443 0.400 1 863 84 84 VAL CB C 31.958 0.400 1 864 84 84 VAL CG1 C 22.157 0.400 2 865 84 84 VAL CG2 C 21.219 0.400 2 866 84 84 VAL N N 118.316 0.400 1 867 85 85 TYR H H 8.886 0.020 1 868 85 85 TYR HA H 4.697 0.020 1 869 85 85 TYR HB2 H 2.789 0.020 2 870 85 85 TYR HB3 H 2.984 0.020 2 871 85 85 TYR HD1 H 7.068 0.020 3 872 85 85 TYR HD2 H 7.068 0.020 3 873 85 85 TYR HE1 H 6.766 0.020 3 874 85 85 TYR HE2 H 6.766 0.020 3 875 85 85 TYR C C 174.313 0.400 1 876 85 85 TYR CA C 58.121 0.400 1 877 85 85 TYR CB C 40.540 0.400 1 878 85 85 TYR CD1 C 133.746 0.400 3 879 85 85 TYR CE1 C 118.227 0.400 3 880 85 85 TYR N N 128.110 0.400 1 881 86 86 VAL H H 9.473 0.020 1 882 86 86 VAL HA H 4.755 0.020 1 883 86 86 VAL HB H 1.624 0.020 1 884 86 86 VAL HG1 H 0.693 0.020 2 885 86 86 VAL HG2 H 0.840 0.020 2 886 86 86 VAL C C 176.531 0.400 1 887 86 86 VAL CA C 59.999 0.400 1 888 86 86 VAL CB C 33.419 0.400 1 889 86 86 VAL CG1 C 21.282 0.400 1 890 86 86 VAL N N 122.593 0.400 1 891 87 87 VAL H H 7.864 0.020 1 892 87 87 VAL HA H 3.787 0.020 1 893 87 87 VAL HB H 1.391 0.020 1 894 87 87 VAL HG1 H 0.108 0.020 2 895 87 87 VAL HG2 H 0.364 0.020 2 896 87 87 VAL C C 174.735 0.400 1 897 87 87 VAL CA C 63.726 0.400 1 898 87 87 VAL CB C 32.723 0.400 1 899 87 87 VAL CG1 C 22.049 0.400 2 900 87 87 VAL CG2 C 21.340 0.400 2 901 87 87 VAL N N 124.298 0.400 1 902 88 88 ASN H H 7.786 0.020 1 903 88 88 ASN HA H 4.774 0.020 1 904 88 88 ASN HB2 H 2.130 0.020 2 905 88 88 ASN HB3 H 2.475 0.020 2 906 88 88 ASN HD21 H 7.223 0.020 2 907 88 88 ASN HD22 H 6.368 0.020 2 908 88 88 ASN C C 172.900 0.400 1 909 88 88 ASN CA C 51.332 0.400 1 910 88 88 ASN CB C 40.773 0.400 1 911 88 88 ASN N N 123.146 0.400 1 912 88 88 ASN ND2 N 110.392 0.400 1 913 89 89 TYR H H 8.398 0.020 1 914 89 89 TYR HA H 4.514 0.020 1 915 89 89 TYR HB2 H 2.546 0.020 2 916 89 89 TYR HB3 H 3.203 0.020 2 917 89 89 TYR HD1 H 6.972 0.020 3 918 89 89 TYR HD2 H 6.972 0.020 3 919 89 89 TYR HE1 H 6.610 0.020 3 920 89 89 TYR HE2 H 6.610 0.020 3 921 89 89 TYR CA C 59.610 0.400 1 922 89 89 TYR CB C 40.519 0.400 1 923 89 89 TYR CD2 C 133.042 0.400 3 924 89 89 TYR CE2 C 118.004 0.400 3 925 89 89 TYR N N 126.770 0.400 1 stop_ save_