data_11113 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the thioredoxin-like domain of human Thioredoxin-related transmembrane protein ; _BMRB_accession_number 11113 _BMRB_flat_file_name bmr11113.str _Entry_type original _Submission_date 2010-02-18 _Accession_date 2010-02-22 _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 742 "13C chemical shifts" 564 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-18 original author . stop_ _Original_release_date 2011-02-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the thioredoxin-like domain of human Thioredoxin-related transmembrane protein ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Thioredoxin domain containing protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'thioredoxin like domain' $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'thioredoxin like domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GSSGSSGNVRVITDENWREL LEGDWMIEFYAPWCPACQNL QPEWESFAEWGEDLEVNIAK VDVTEQPGLSGRFIINALPT IYHCKDGEFRRYQGPRTKKD FINFISDKEWKSIEPVSSWF SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 VAL 10 ARG 11 VAL 12 ILE 13 THR 14 ASP 15 GLU 16 ASN 17 TRP 18 ARG 19 GLU 20 LEU 21 LEU 22 GLU 23 GLY 24 ASP 25 TRP 26 MET 27 ILE 28 GLU 29 PHE 30 TYR 31 ALA 32 PRO 33 TRP 34 CYS 35 PRO 36 ALA 37 CYS 38 GLN 39 ASN 40 LEU 41 GLN 42 PRO 43 GLU 44 TRP 45 GLU 46 SER 47 PHE 48 ALA 49 GLU 50 TRP 51 GLY 52 GLU 53 ASP 54 LEU 55 GLU 56 VAL 57 ASN 58 ILE 59 ALA 60 LYS 61 VAL 62 ASP 63 VAL 64 THR 65 GLU 66 GLN 67 PRO 68 GLY 69 LEU 70 SER 71 GLY 72 ARG 73 PHE 74 ILE 75 ILE 76 ASN 77 ALA 78 LEU 79 PRO 80 THR 81 ILE 82 TYR 83 HIS 84 CYS 85 LYS 86 ASP 87 GLY 88 GLU 89 PHE 90 ARG 91 ARG 92 TYR 93 GLN 94 GLY 95 PRO 96 ARG 97 THR 98 LYS 99 LYS 100 ASP 101 PHE 102 ILE 103 ASN 104 PHE 105 ILE 106 SER 107 ASP 108 LYS 109 GLU 110 TRP 111 LYS 112 SER 113 ILE 114 GLU 115 PRO 116 VAL 117 SER 118 SER 119 TRP 120 PHE 121 SER 122 GLY 123 PRO 124 SER 125 SER 126 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1X5E "The Solution Structure Of The Thioredoxin-Like Domain Of Human Thioredoxin-Related Transmembrane Protein" 100.00 126 100.00 100.00 1.51e-86 stop_ 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 human 9606 Eukaryota Metazoa Homo sapiens 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 'cell free synthesis' 'E. coli' Escherichia coli . P041108-16 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.3mM thioredoxin like domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM [U-2H] NaCl 100 mM 'natural abundance' d-DTT 1 mM [U-2H] NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_KUJIRA _Saveframe_category software _Name Kujira _Version 0.926 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label $sample_1 save_ save_3D_13C-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRView $KUJIRA $CYANA stop_ loop_ _Experiment_label '3D 15N-SEPARATED NOESY' '3D 13C-SEPARATED NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'thioredoxin like domain' _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 4 4 GLY HA2 H 4.027 0.030 2 2 4 4 GLY HA3 H 3.962 0.030 2 3 4 4 GLY C C 174.264 0.300 1 4 4 4 GLY CA C 45.360 0.300 1 5 5 5 SER H H 8.256 0.030 1 6 5 5 SER HA H 4.510 0.030 1 7 5 5 SER HB2 H 3.843 0.030 2 8 5 5 SER C C 174.761 0.300 1 9 5 5 SER CA C 58.469 0.300 1 10 5 5 SER CB C 63.999 0.300 1 11 5 5 SER N N 115.777 0.300 1 12 6 6 SER H H 8.507 0.030 1 13 6 6 SER HA H 4.485 0.030 1 14 6 6 SER HB2 H 3.882 0.030 2 15 6 6 SER C C 174.983 0.300 1 16 6 6 SER CA C 58.544 0.300 1 17 6 6 SER CB C 63.930 0.300 1 18 6 6 SER N N 117.898 0.300 1 19 7 7 GLY H H 8.426 0.030 1 20 7 7 GLY HA2 H 3.922 0.030 1 21 7 7 GLY HA3 H 3.922 0.030 1 22 7 7 GLY C C 173.791 0.300 1 23 7 7 GLY CA C 45.526 0.300 1 24 7 7 GLY N N 110.725 0.300 1 25 8 8 ASN H H 8.418 0.030 1 26 8 8 ASN HA H 4.693 0.030 1 27 8 8 ASN HB2 H 2.702 0.030 2 28 8 8 ASN HB3 H 2.577 0.030 2 29 8 8 ASN HD21 H 7.569 0.030 2 30 8 8 ASN HD22 H 6.959 0.030 2 31 8 8 ASN C C 174.498 0.300 1 32 8 8 ASN CA C 53.326 0.300 1 33 8 8 ASN CB C 39.708 0.300 1 34 8 8 ASN N N 118.055 0.300 1 35 8 8 ASN ND2 N 112.859 0.300 1 36 9 9 VAL H H 8.137 0.030 1 37 9 9 VAL HA H 3.992 0.030 1 38 9 9 VAL HB H 2.058 0.030 1 39 9 9 VAL HG1 H 0.986 0.030 1 40 9 9 VAL HG2 H 0.848 0.030 1 41 9 9 VAL C C 175.914 0.300 1 42 9 9 VAL CA C 61.968 0.300 1 43 9 9 VAL CB C 32.200 0.300 1 44 9 9 VAL CG1 C 21.801 0.300 2 45 9 9 VAL CG2 C 22.258 0.300 2 46 9 9 VAL N N 120.841 0.300 1 47 10 10 ARG H H 9.071 0.030 1 48 10 10 ARG HA H 4.331 0.030 1 49 10 10 ARG HB2 H 2.001 0.030 2 50 10 10 ARG HB3 H 1.928 0.030 2 51 10 10 ARG HD2 H 3.227 0.030 1 52 10 10 ARG HD3 H 3.227 0.030 1 53 10 10 ARG HE H 7.516 0.030 1 54 10 10 ARG HG2 H 1.777 0.030 1 55 10 10 ARG HG3 H 1.777 0.030 1 56 10 10 ARG C C 175.307 0.300 1 57 10 10 ARG CA C 55.844 0.300 1 58 10 10 ARG CB C 30.758 0.300 1 59 10 10 ARG CD C 42.958 0.300 1 60 10 10 ARG CG C 26.950 0.300 1 61 10 10 ARG N N 129.447 0.300 1 62 10 10 ARG NE N 83.436 0.300 1 63 11 11 VAL H H 8.698 0.030 1 64 11 11 VAL HA H 4.238 0.030 1 65 11 11 VAL HB H 2.006 0.030 1 66 11 11 VAL HG1 H 1.039 0.030 1 67 11 11 VAL HG2 H 0.924 0.030 1 68 11 11 VAL C C 176.127 0.300 1 69 11 11 VAL CA C 63.354 0.300 1 70 11 11 VAL CB C 32.277 0.300 1 71 11 11 VAL CG1 C 21.784 0.300 2 72 11 11 VAL CG2 C 21.074 0.300 2 73 11 11 VAL N N 126.196 0.300 1 74 12 12 ILE H H 8.404 0.030 1 75 12 12 ILE HA H 4.841 0.030 1 76 12 12 ILE HB H 1.714 0.030 1 77 12 12 ILE HD1 H 0.476 0.030 1 78 12 12 ILE HG12 H 1.381 0.030 2 79 12 12 ILE HG13 H 0.929 0.030 2 80 12 12 ILE HG2 H 0.740 0.030 1 81 12 12 ILE C C 174.386 0.300 1 82 12 12 ILE CA C 57.235 0.300 1 83 12 12 ILE CB C 36.459 0.300 1 84 12 12 ILE CD1 C 8.824 0.300 1 85 12 12 ILE CG1 C 27.311 0.300 1 86 12 12 ILE CG2 C 17.411 0.300 1 87 12 12 ILE N N 130.903 0.300 1 88 13 13 THR H H 9.249 0.030 1 89 13 13 THR HA H 4.415 0.030 1 90 13 13 THR HB H 4.558 0.030 1 91 13 13 THR HG2 H 1.103 0.030 1 92 13 13 THR C C 174.569 0.300 1 93 13 13 THR CA C 58.882 0.300 1 94 13 13 THR CB C 73.364 0.300 1 95 13 13 THR CG2 C 21.876 0.300 1 96 13 13 THR N N 116.448 0.300 1 97 14 14 ASP H H 8.537 0.030 1 98 14 14 ASP HA H 4.503 0.030 1 99 14 14 ASP HB2 H 2.804 0.030 2 100 14 14 ASP HB3 H 2.738 0.030 2 101 14 14 ASP C C 177.797 0.300 1 102 14 14 ASP CA C 57.401 0.300 1 103 14 14 ASP CB C 40.647 0.300 1 104 14 14 ASP N N 118.790 0.300 1 105 15 15 GLU H H 8.170 0.030 1 106 15 15 GLU HA H 4.357 0.030 1 107 15 15 GLU HB2 H 2.036 0.030 2 108 15 15 GLU HB3 H 1.918 0.030 2 109 15 15 GLU HG2 H 2.323 0.030 1 110 15 15 GLU HG3 H 2.323 0.030 1 111 15 15 GLU C C 178.040 0.300 1 112 15 15 GLU CA C 58.226 0.300 1 113 15 15 GLU CB C 30.402 0.300 1 114 15 15 GLU CG C 36.622 0.300 1 115 15 15 GLU N N 116.149 0.300 1 116 16 16 ASN H H 7.827 0.030 1 117 16 16 ASN HA H 4.934 0.030 1 118 16 16 ASN HB2 H 3.278 0.030 2 119 16 16 ASN HB3 H 2.726 0.030 2 120 16 16 ASN HD21 H 7.566 0.030 2 121 16 16 ASN HD22 H 6.785 0.030 2 122 16 16 ASN C C 177.139 0.300 1 123 16 16 ASN CA C 52.880 0.300 1 124 16 16 ASN CB C 39.302 0.300 1 125 16 16 ASN N N 117.229 0.300 1 126 16 16 ASN ND2 N 106.699 0.300 1 127 17 17 TRP H H 7.312 0.030 1 128 17 17 TRP HA H 4.060 0.030 1 129 17 17 TRP HB2 H 3.286 0.030 1 130 17 17 TRP HB3 H 3.286 0.030 1 131 17 17 TRP HD1 H 7.522 0.030 1 132 17 17 TRP HE1 H 9.953 0.030 1 133 17 17 TRP HE3 H 7.235 0.030 1 134 17 17 TRP HH2 H 6.887 0.030 1 135 17 17 TRP HZ2 H 7.206 0.030 1 136 17 17 TRP HZ3 H 6.707 0.030 1 137 17 17 TRP C C 176.592 0.300 1 138 17 17 TRP CA C 60.147 0.300 1 139 17 17 TRP CB C 28.903 0.300 1 140 17 17 TRP CD1 C 127.415 0.300 1 141 17 17 TRP CE3 C 120.554 0.300 1 142 17 17 TRP CH2 C 124.130 0.300 1 143 17 17 TRP CZ2 C 114.252 0.300 1 144 17 17 TRP CZ3 C 121.021 0.300 1 145 17 17 TRP N N 117.329 0.300 1 146 17 17 TRP NE1 N 129.743 0.300 1 147 18 18 ARG H H 7.545 0.030 1 148 18 18 ARG HA H 3.096 0.030 1 149 18 18 ARG HB2 H 1.394 0.030 2 150 18 18 ARG HB3 H 1.156 0.030 2 151 18 18 ARG HD2 H 2.798 0.030 1 152 18 18 ARG HD3 H 2.798 0.030 1 153 18 18 ARG HG2 H 0.356 0.030 2 154 18 18 ARG HG3 H 0.228 0.030 2 155 18 18 ARG C C 179.021 0.300 1 156 18 18 ARG CA C 58.985 0.300 1 157 18 18 ARG CB C 28.153 0.300 1 158 18 18 ARG CD C 42.716 0.300 1 159 18 18 ARG CG C 27.371 0.300 1 160 18 18 ARG N N 118.071 0.300 1 161 19 19 GLU H H 8.072 0.030 1 162 19 19 GLU HA H 3.903 0.030 1 163 19 19 GLU HB2 H 2.313 0.030 2 164 19 19 GLU HB3 H 1.762 0.030 2 165 19 19 GLU HG2 H 2.487 0.030 2 166 19 19 GLU HG3 H 2.266 0.030 2 167 19 19 GLU C C 177.858 0.300 1 168 19 19 GLU CA C 59.618 0.300 1 169 19 19 GLU CB C 29.704 0.300 1 170 19 19 GLU CG C 37.320 0.300 1 171 19 19 GLU N N 121.064 0.300 1 172 20 20 LEU H H 7.488 0.030 1 173 20 20 LEU HA H 2.594 0.030 1 174 20 20 LEU HB2 H 1.595 0.030 2 175 20 20 LEU HB3 H 1.124 0.030 2 176 20 20 LEU HD1 H 0.629 0.030 1 177 20 20 LEU HD2 H -0.466 0.030 1 178 20 20 LEU HG H 1.318 0.030 1 179 20 20 LEU C C 176.147 0.300 1 180 20 20 LEU CA C 55.308 0.300 1 181 20 20 LEU CB C 41.596 0.300 1 182 20 20 LEU CD1 C 25.221 0.300 2 183 20 20 LEU CD2 C 21.583 0.300 2 184 20 20 LEU CG C 26.423 0.300 1 185 20 20 LEU N N 113.649 0.300 1 186 21 21 LEU H H 7.008 0.030 1 187 21 21 LEU HA H 3.756 0.030 1 188 21 21 LEU HB2 H 1.552 0.030 1 189 21 21 LEU HB3 H 1.552 0.030 1 190 21 21 LEU HD1 H 0.692 0.030 1 191 21 21 LEU HD2 H 0.755 0.030 1 192 21 21 LEU HG H 1.375 0.030 1 193 21 21 LEU C C 175.206 0.300 1 194 21 21 LEU CA C 55.190 0.300 1 195 21 21 LEU CB C 40.990 0.300 1 196 21 21 LEU CD1 C 24.758 0.300 2 197 21 21 LEU CD2 C 22.478 0.300 2 198 21 21 LEU CG C 27.113 0.300 1 199 21 21 LEU N N 113.168 0.300 1 200 22 22 GLU H H 7.324 0.030 1 201 22 22 GLU HA H 4.649 0.030 1 202 22 22 GLU HB2 H 2.025 0.030 2 203 22 22 GLU HB3 H 1.881 0.030 2 204 22 22 GLU HG2 H 2.153 0.030 1 205 22 22 GLU HG3 H 2.153 0.030 1 206 22 22 GLU C C 175.824 0.300 1 207 22 22 GLU CA C 54.910 0.300 1 208 22 22 GLU CB C 33.474 0.300 1 209 22 22 GLU CG C 36.275 0.300 1 210 22 22 GLU N N 116.435 0.300 1 211 23 23 GLY H H 8.752 0.030 1 212 23 23 GLY HA2 H 4.163 0.030 2 213 23 23 GLY HA3 H 3.816 0.030 2 214 23 23 GLY C C 173.124 0.300 1 215 23 23 GLY CA C 44.805 0.300 1 216 23 23 GLY N N 110.260 0.300 1 217 24 24 ASP H H 8.137 0.030 1 218 24 24 ASP HA H 5.616 0.030 1 219 24 24 ASP HB2 H 2.673 0.030 2 220 24 24 ASP HB3 H 2.363 0.030 2 221 24 24 ASP C C 176.297 0.300 1 222 24 24 ASP CA C 53.147 0.300 1 223 24 24 ASP CB C 42.060 0.300 1 224 24 24 ASP N N 120.555 0.300 1 225 25 25 TRP H H 9.590 0.030 1 226 25 25 TRP HA H 5.632 0.030 1 227 25 25 TRP HB2 H 3.064 0.030 2 228 25 25 TRP HB3 H 2.776 0.030 2 229 25 25 TRP HD1 H 6.763 0.030 1 230 25 25 TRP HE1 H 10.262 0.030 1 231 25 25 TRP HE3 H 7.045 0.030 1 232 25 25 TRP HH2 H 7.016 0.030 1 233 25 25 TRP HZ2 H 7.321 0.030 1 234 25 25 TRP HZ3 H 6.568 0.030 1 235 25 25 TRP C C 176.066 0.300 1 236 25 25 TRP CA C 55.647 0.300 1 237 25 25 TRP CB C 33.050 0.300 1 238 25 25 TRP CD1 C 126.810 0.300 1 239 25 25 TRP CE3 C 120.366 0.300 1 240 25 25 TRP CH2 C 123.471 0.300 1 241 25 25 TRP CZ2 C 115.844 0.300 1 242 25 25 TRP CZ3 C 120.401 0.300 1 243 25 25 TRP N N 122.311 0.300 1 244 25 25 TRP NE1 N 132.273 0.300 1 245 26 26 MET H H 8.888 0.030 1 246 26 26 MET HA H 5.600 0.030 1 247 26 26 MET HB2 H 2.343 0.030 2 248 26 26 MET HB3 H 2.063 0.030 2 249 26 26 MET HE H 1.684 0.030 1 250 26 26 MET HG2 H 2.790 0.030 2 251 26 26 MET HG3 H 2.659 0.030 2 252 26 26 MET C C 175.074 0.300 1 253 26 26 MET CA C 54.822 0.300 1 254 26 26 MET CB C 37.522 0.300 1 255 26 26 MET CE C 17.106 0.300 1 256 26 26 MET CG C 34.106 0.300 1 257 26 26 MET N N 119.514 0.300 1 258 27 27 ILE H H 9.802 0.030 1 259 27 27 ILE HA H 5.008 0.030 1 260 27 27 ILE HB H 1.563 0.030 1 261 27 27 ILE HD1 H 0.562 0.030 1 262 27 27 ILE HG12 H 1.388 0.030 2 263 27 27 ILE HG13 H 0.693 0.030 2 264 27 27 ILE HG2 H 0.382 0.030 1 265 27 27 ILE C C 173.334 0.300 1 266 27 27 ILE CA C 59.986 0.300 1 267 27 27 ILE CB C 42.931 0.300 1 268 27 27 ILE CD1 C 16.530 0.300 1 269 27 27 ILE CG1 C 27.793 0.300 1 270 27 27 ILE CG2 C 18.429 0.300 1 271 27 27 ILE N N 121.718 0.300 1 272 28 28 GLU H H 7.695 0.030 1 273 28 28 GLU HA H 4.851 0.030 1 274 28 28 GLU HB2 H 0.840 0.030 2 275 28 28 GLU HB3 H 0.350 0.030 2 276 28 28 GLU HG2 H 1.944 0.030 2 277 28 28 GLU HG3 H 1.065 0.030 2 278 28 28 GLU C C 173.425 0.300 1 279 28 28 GLU CA C 52.704 0.300 1 280 28 28 GLU CB C 27.271 0.300 1 281 28 28 GLU N N 123.798 0.300 1 282 29 29 PHE H H 9.466 0.030 1 283 29 29 PHE HA H 5.223 0.030 1 284 29 29 PHE HB2 H 2.967 0.030 2 285 29 29 PHE HB3 H 2.499 0.030 2 286 29 29 PHE HD1 H 6.924 0.030 1 287 29 29 PHE HD2 H 6.924 0.030 1 288 29 29 PHE HE1 H 6.532 0.030 1 289 29 29 PHE HE2 H 6.532 0.030 1 290 29 29 PHE HZ H 5.478 0.030 1 291 29 29 PHE C C 174.650 0.300 1 292 29 29 PHE CA C 56.779 0.300 1 293 29 29 PHE CB C 39.244 0.300 1 294 29 29 PHE CD1 C 131.320 0.300 1 295 29 29 PHE CD2 C 131.320 0.300 1 296 29 29 PHE CE1 C 129.965 0.300 1 297 29 29 PHE CE2 C 129.965 0.300 1 298 29 29 PHE CZ C 128.660 0.300 1 299 29 29 PHE N N 125.630 0.300 1 300 30 30 TYR H H 8.949 0.030 1 301 30 30 TYR HA H 5.260 0.030 1 302 30 30 TYR HB2 H 2.595 0.030 2 303 30 30 TYR HB3 H 2.485 0.030 2 304 30 30 TYR HD1 H 6.515 0.030 1 305 30 30 TYR HD2 H 6.515 0.030 1 306 30 30 TYR HE1 H 6.334 0.030 1 307 30 30 TYR HE2 H 6.334 0.030 1 308 30 30 TYR C C 170.794 0.300 1 309 30 30 TYR CA C 55.382 0.300 1 310 30 30 TYR CB C 42.713 0.300 1 311 30 30 TYR CD1 C 133.035 0.300 1 312 30 30 TYR CD2 C 133.035 0.300 1 313 30 30 TYR CE1 C 117.298 0.300 1 314 30 30 TYR CE2 C 117.298 0.300 1 315 30 30 TYR N N 119.484 0.300 1 316 31 31 ALA H H 7.592 0.030 1 317 31 31 ALA HA H 4.545 0.030 1 318 31 31 ALA HB H 0.231 0.030 1 319 31 31 ALA C C 176.794 0.300 1 320 31 31 ALA CA C 48.548 0.300 1 321 31 31 ALA CB C 21.136 0.300 1 322 31 31 ALA N N 120.224 0.300 1 323 32 32 PRO HA H 4.308 0.030 1 324 32 32 PRO HB2 H 2.379 0.030 2 325 32 32 PRO HB3 H 1.945 0.030 2 326 32 32 PRO HD2 H 3.586 0.030 2 327 32 32 PRO HD3 H 3.305 0.030 2 328 32 32 PRO HG2 H 2.083 0.030 1 329 32 32 PRO HG3 H 2.083 0.030 1 330 32 32 PRO C C 176.431 0.300 1 331 32 32 PRO CA C 64.588 0.300 1 332 32 32 PRO CB C 32.197 0.300 1 333 32 32 PRO CD C 51.283 0.300 1 334 32 32 PRO CG C 27.798 0.300 1 335 33 33 TRP H H 6.252 0.030 1 336 33 33 TRP HA H 4.523 0.030 1 337 33 33 TRP HB2 H 3.567 0.030 2 338 33 33 TRP HB3 H 3.247 0.030 2 339 33 33 TRP HD1 H 7.361 0.030 1 340 33 33 TRP HE1 H 10.257 0.030 1 341 33 33 TRP HE3 H 7.345 0.030 1 342 33 33 TRP HH2 H 7.163 0.030 1 343 33 33 TRP HZ2 H 7.318 0.030 1 344 33 33 TRP HZ3 H 7.156 0.030 1 345 33 33 TRP C C 175.550 0.300 1 346 33 33 TRP CA C 54.160 0.300 1 347 33 33 TRP CB C 29.332 0.300 1 348 33 33 TRP CD1 C 128.433 0.300 1 349 33 33 TRP CE3 C 121.323 0.300 1 350 33 33 TRP CH2 C 125.440 0.300 1 351 33 33 TRP CZ2 C 114.711 0.300 1 352 33 33 TRP CZ3 C 122.129 0.300 1 353 33 33 TRP N N 110.181 0.300 1 354 33 33 TRP NE1 N 130.502 0.300 1 355 34 34 CYS H H 6.717 0.030 1 356 34 34 CYS HA H 4.799 0.030 1 357 34 34 CYS HB2 H 2.556 0.030 2 358 34 34 CYS HB3 H 2.413 0.030 2 359 34 34 CYS C C 175.338 0.300 1 360 34 34 CYS CA C 56.646 0.300 1 361 34 34 CYS CB C 29.626 0.300 1 362 34 34 CYS N N 127.231 0.300 1 363 35 35 PRO HA H 4.287 0.030 1 364 35 35 PRO HB2 H 2.431 0.030 2 365 35 35 PRO HB3 H 2.069 0.030 2 366 35 35 PRO HD2 H 4.323 0.030 2 367 35 35 PRO HD3 H 4.203 0.030 2 368 35 35 PRO HG2 H 2.135 0.030 2 369 35 35 PRO HG3 H 2.248 0.030 2 370 35 35 PRO C C 179.443 0.300 1 371 35 35 PRO CA C 65.152 0.300 1 372 35 35 PRO CB C 32.385 0.300 1 373 35 35 PRO CD C 51.657 0.300 1 374 35 35 PRO CG C 27.478 0.300 1 375 36 36 ALA H H 8.787 0.030 1 376 36 36 ALA HA H 4.332 0.030 1 377 36 36 ALA HB H 1.538 0.030 1 378 36 36 ALA C C 182.253 0.300 1 379 36 36 ALA CA C 55.314 0.300 1 380 36 36 ALA CB C 18.758 0.300 1 381 36 36 ALA N N 126.511 0.300 1 382 37 37 CYS H H 9.618 0.030 1 383 37 37 CYS HA H 3.925 0.030 1 384 37 37 CYS HB2 H 2.745 0.030 2 385 37 37 CYS HB3 H 3.724 0.030 2 386 37 37 CYS C C 178.578 0.300 1 387 37 37 CYS CA C 64.318 0.300 1 388 37 37 CYS CB C 29.904 0.300 1 389 38 38 GLN H H 9.046 0.030 1 390 38 38 GLN HA H 4.006 0.030 1 391 38 38 GLN HB2 H 2.212 0.030 2 392 38 38 GLN HB3 H 2.068 0.030 2 393 38 38 GLN HE21 H 7.473 0.030 2 394 38 38 GLN HE22 H 6.768 0.030 2 395 38 38 GLN HG2 H 2.616 0.030 2 396 38 38 GLN HG3 H 2.481 0.030 2 397 38 38 GLN C C 179.547 0.300 1 398 38 38 GLN CA C 59.515 0.300 1 399 38 38 GLN CB C 27.504 0.300 1 400 38 38 GLN CG C 33.448 0.300 1 401 38 38 GLN N N 123.053 0.300 1 402 38 38 GLN NE2 N 109.295 0.300 1 403 39 39 ASN H H 7.882 0.030 1 404 39 39 ASN HA H 4.524 0.030 1 405 39 39 ASN HB2 H 2.923 0.030 2 406 39 39 ASN HB3 H 2.869 0.030 2 407 39 39 ASN HD21 H 7.675 0.030 2 408 39 39 ASN HD22 H 6.972 0.030 2 409 39 39 ASN C C 176.370 0.300 1 410 39 39 ASN CA C 55.676 0.300 1 411 39 39 ASN CB C 38.728 0.300 1 412 39 39 ASN N N 117.131 0.300 1 413 39 39 ASN ND2 N 112.256 0.300 1 414 40 40 LEU H H 7.360 0.030 1 415 40 40 LEU HA H 4.551 0.030 1 416 40 40 LEU HB2 H 1.966 0.030 2 417 40 40 LEU HB3 H 1.676 0.030 2 418 40 40 LEU HD1 H 1.283 0.030 1 419 40 40 LEU HD2 H 0.654 0.030 1 420 40 40 LEU HG H 1.553 0.030 1 421 40 40 LEU C C 177.837 0.300 1 422 40 40 LEU CA C 55.999 0.300 1 423 40 40 LEU CB C 42.090 0.300 1 424 40 40 LEU CD1 C 24.550 0.300 2 425 40 40 LEU CD2 C 27.666 0.300 2 426 40 40 LEU CG C 27.670 0.300 1 427 40 40 LEU N N 117.820 0.300 1 428 41 41 GLN H H 7.432 0.030 1 429 41 41 GLN HA H 4.063 0.030 1 430 41 41 GLN HB2 H 2.175 0.030 1 431 41 41 GLN HB3 H 2.175 0.030 1 432 41 41 GLN HE21 H 7.790 0.030 2 433 41 41 GLN HE22 H 7.456 0.030 2 434 41 41 GLN HG2 H 2.618 0.030 2 435 41 41 GLN HG3 H 2.324 0.030 2 436 41 41 GLN C C 174.489 0.300 1 437 41 41 GLN CA C 60.686 0.300 1 438 41 41 GLN CB C 25.197 0.300 1 439 41 41 GLN CG C 32.466 0.300 1 440 41 41 GLN N N 116.073 0.300 1 441 41 41 GLN NE2 N 115.820 0.300 1 442 42 42 PRO HA H 4.473 0.030 1 443 42 42 PRO HB2 H 2.402 0.030 2 444 42 42 PRO HB3 H 2.005 0.030 2 445 42 42 PRO HD2 H 3.926 0.030 2 446 42 42 PRO HD3 H 3.727 0.030 2 447 42 42 PRO HG2 H 2.183 0.030 2 448 42 42 PRO HG3 H 2.081 0.030 2 449 42 42 PRO C C 180.604 0.300 1 450 42 42 PRO CA C 66.111 0.300 1 451 42 42 PRO CB C 31.152 0.300 1 452 42 42 PRO CD C 50.199 0.300 1 453 42 42 PRO CG C 28.551 0.300 1 454 43 43 GLU H H 7.111 0.030 1 455 43 43 GLU HA H 4.317 0.030 1 456 43 43 GLU HB2 H 2.423 0.030 2 457 43 43 GLU HB3 H 2.239 0.030 2 458 43 43 GLU HG2 H 2.640 0.030 2 459 43 43 GLU HG3 H 2.502 0.030 2 460 43 43 GLU C C 178.566 0.300 1 461 43 43 GLU CA C 58.382 0.300 1 462 43 43 GLU CB C 30.187 0.300 1 463 43 43 GLU CG C 34.780 0.300 1 464 43 43 GLU N N 117.511 0.300 1 465 44 44 TRP H H 8.697 0.030 1 466 44 44 TRP HA H 4.360 0.030 1 467 44 44 TRP HB2 H 3.299 0.030 2 468 44 44 TRP HB3 H 2.940 0.030 2 469 44 44 TRP HD1 H 6.814 0.030 1 470 44 44 TRP HE1 H 8.607 0.030 1 471 44 44 TRP HE3 H 6.821 0.030 1 472 44 44 TRP HH2 H 6.633 0.030 1 473 44 44 TRP HZ2 H 7.604 0.030 1 474 44 44 TRP HZ3 H 5.237 0.030 1 475 44 44 TRP C C 177.847 0.300 1 476 44 44 TRP CA C 60.280 0.300 1 477 44 44 TRP CB C 30.366 0.300 1 478 44 44 TRP CD1 C 125.922 0.300 1 479 44 44 TRP CE3 C 119.767 0.300 1 480 44 44 TRP CH2 C 123.395 0.300 1 481 44 44 TRP CZ2 C 115.163 0.300 1 482 44 44 TRP CZ3 C 120.822 0.300 1 483 44 44 TRP N N 122.245 0.300 1 484 44 44 TRP NE1 N 125.494 0.300 1 485 45 45 GLU H H 8.647 0.030 1 486 45 45 GLU HA H 3.754 0.030 1 487 45 45 GLU HB2 H 2.083 0.030 1 488 45 45 GLU HB3 H 2.083 0.030 1 489 45 45 GLU HG2 H 2.521 0.030 2 490 45 45 GLU HG3 H 2.328 0.030 2 491 45 45 GLU C C 179.345 0.300 1 492 45 45 GLU CA C 59.529 0.300 1 493 45 45 GLU CB C 29.222 0.300 1 494 45 45 GLU CG C 36.920 0.300 1 495 45 45 GLU N N 116.071 0.300 1 496 46 46 SER H H 7.868 0.030 1 497 46 46 SER HA H 4.404 0.030 1 498 46 46 SER HB2 H 4.116 0.030 2 499 46 46 SER HB3 H 4.052 0.030 2 500 46 46 SER C C 178.455 0.300 1 501 46 46 SER CA C 61.613 0.300 1 502 46 46 SER CB C 63.118 0.300 1 503 46 46 SER N N 114.195 0.300 1 504 47 47 PHE H H 8.376 0.030 1 505 47 47 PHE HA H 4.500 0.030 1 506 47 47 PHE HB2 H 3.264 0.030 2 507 47 47 PHE HB3 H 3.217 0.030 2 508 47 47 PHE HD1 H 6.257 0.030 1 509 47 47 PHE HD2 H 6.257 0.030 1 510 47 47 PHE HE1 H 6.432 0.030 1 511 47 47 PHE HE2 H 6.432 0.030 1 512 47 47 PHE HZ H 6.746 0.030 1 513 47 47 PHE C C 175.914 0.300 1 514 47 47 PHE CA C 58.573 0.300 1 515 47 47 PHE CB C 38.945 0.300 1 516 47 47 PHE CD1 C 132.140 0.300 1 517 47 47 PHE CD2 C 132.140 0.300 1 518 47 47 PHE CE1 C 130.264 0.300 1 519 47 47 PHE CE2 C 130.264 0.300 1 520 47 47 PHE CZ C 128.357 0.300 1 521 47 47 PHE N N 123.604 0.300 1 522 48 48 ALA H H 8.040 0.030 1 523 48 48 ALA HA H 3.510 0.030 1 524 48 48 ALA HB H 1.146 0.030 1 525 48 48 ALA C C 179.223 0.300 1 526 48 48 ALA CA C 54.117 0.300 1 527 48 48 ALA CB C 18.169 0.300 1 528 48 48 ALA N N 119.188 0.300 1 529 49 49 GLU H H 7.439 0.030 1 530 49 49 GLU HA H 3.959 0.030 1 531 49 49 GLU HB2 H 2.157 0.030 2 532 49 49 GLU HB3 H 2.011 0.030 2 533 49 49 GLU HG2 H 2.508 0.030 2 534 49 49 GLU HG3 H 2.181 0.030 2 535 49 49 GLU C C 178.060 0.300 1 536 49 49 GLU CA C 58.895 0.300 1 537 49 49 GLU CB C 29.454 0.300 1 538 49 49 GLU CG C 36.582 0.300 1 539 49 49 GLU N N 117.566 0.300 1 540 50 50 TRP H H 8.251 0.030 1 541 50 50 TRP HA H 4.326 0.030 1 542 50 50 TRP HB2 H 3.633 0.030 2 543 50 50 TRP HB3 H 3.237 0.030 2 544 50 50 TRP HD1 H 7.426 0.030 1 545 50 50 TRP HE1 H 10.152 0.030 1 546 50 50 TRP HE3 H 7.554 0.030 1 547 50 50 TRP HH2 H 7.196 0.030 1 548 50 50 TRP HZ2 H 7.468 0.030 1 549 50 50 TRP HZ3 H 7.094 0.030 1 550 50 50 TRP C C 176.471 0.300 1 551 50 50 TRP CA C 59.014 0.300 1 552 50 50 TRP CB C 28.149 0.300 1 553 50 50 TRP CD1 C 126.580 0.300 1 554 50 50 TRP CE3 C 120.301 0.300 1 555 50 50 TRP CH2 C 124.360 0.300 1 556 50 50 TRP CZ2 C 114.835 0.300 1 557 50 50 TRP CZ3 C 122.048 0.300 1 558 50 50 TRP N N 119.586 0.300 1 559 50 50 TRP NE1 N 129.124 0.300 1 560 51 51 GLY H H 7.590 0.030 1 561 51 51 GLY HA2 H 3.625 0.030 2 562 51 51 GLY HA3 H 3.392 0.030 2 563 51 51 GLY C C 175.236 0.300 1 564 51 51 GLY CA C 47.968 0.300 1 565 51 51 GLY N N 106.316 0.300 1 566 52 52 GLU H H 7.972 0.030 1 567 52 52 GLU HA H 3.977 0.030 1 568 52 52 GLU HB2 H 1.963 0.030 1 569 52 52 GLU HB3 H 1.963 0.030 1 570 52 52 GLU HG2 H 2.169 0.030 2 571 52 52 GLU HG3 H 2.237 0.030 2 572 52 52 GLU C C 179.213 0.300 1 573 52 52 GLU CA C 59.521 0.300 1 574 52 52 GLU CB C 29.192 0.300 1 575 52 52 GLU CG C 36.395 0.300 1 576 52 52 GLU N N 120.789 0.300 1 577 53 53 ASP H H 8.221 0.030 1 578 53 53 ASP HA H 4.418 0.030 1 579 53 53 ASP HB2 H 2.702 0.030 2 580 53 53 ASP HB3 H 2.610 0.030 2 581 53 53 ASP C C 177.615 0.300 1 582 53 53 ASP CA C 56.561 0.300 1 583 53 53 ASP CB C 41.016 0.300 1 584 53 53 ASP N N 119.406 0.300 1 585 54 54 LEU H H 7.903 0.030 1 586 54 54 LEU HA H 4.356 0.030 1 587 54 54 LEU HB2 H 1.669 0.030 1 588 54 54 LEU HB3 H 1.669 0.030 1 589 54 54 LEU HD1 H 0.853 0.030 1 590 54 54 LEU HD2 H 0.948 0.030 1 591 54 54 LEU HG H 1.984 0.030 1 592 54 54 LEU C C 175.803 0.300 1 593 54 54 LEU CA C 54.445 0.300 1 594 54 54 LEU CB C 43.042 0.300 1 595 54 54 LEU CD1 C 26.915 0.300 2 596 54 54 LEU CD2 C 22.258 0.300 2 597 54 54 LEU CG C 26.904 0.300 1 598 54 54 LEU N N 116.974 0.300 1 599 55 55 GLU H H 7.972 0.030 1 600 55 55 GLU HA H 3.830 0.030 1 601 55 55 GLU HB2 H 2.180 0.030 2 602 55 55 GLU HB3 H 2.035 0.030 2 603 55 55 GLU C C 175.307 0.300 1 604 55 55 GLU CA C 56.970 0.300 1 605 55 55 GLU CB C 27.299 0.300 1 606 55 55 GLU CG C 36.876 0.300 1 607 55 55 GLU N N 116.847 0.300 1 608 56 56 VAL H H 7.886 0.030 1 609 56 56 VAL HA H 4.152 0.030 1 610 56 56 VAL HB H 1.707 0.030 1 611 56 56 VAL HG1 H 0.733 0.030 1 612 56 56 VAL HG2 H 0.801 0.030 1 613 56 56 VAL C C 173.010 0.300 1 614 56 56 VAL CA C 59.750 0.300 1 615 56 56 VAL CB C 34.938 0.300 1 616 56 56 VAL CG1 C 20.750 0.300 2 617 56 56 VAL CG2 C 21.353 0.300 2 618 56 56 VAL N N 116.756 0.300 1 619 57 57 ASN H H 8.185 0.030 1 620 57 57 ASN HA H 4.281 0.030 1 621 57 57 ASN HB2 H 1.246 0.030 2 622 57 57 ASN HB3 H 1.106 0.030 2 623 57 57 ASN HD21 H 6.601 0.030 2 624 57 57 ASN HD22 H 5.131 0.030 2 625 57 57 ASN C C 173.387 0.300 1 626 57 57 ASN CA C 52.337 0.300 1 627 57 57 ASN CB C 38.406 0.300 1 628 57 57 ASN N N 124.546 0.300 1 629 57 57 ASN ND2 N 113.378 0.300 1 630 58 58 ILE H H 8.710 0.030 1 631 58 58 ILE HA H 4.900 0.030 1 632 58 58 ILE HB H 1.511 0.030 1 633 58 58 ILE HD1 H -0.240 0.030 1 634 58 58 ILE HG12 H 0.920 0.030 2 635 58 58 ILE HG13 H 0.414 0.030 2 636 58 58 ILE HG2 H 0.272 0.030 1 637 58 58 ILE C C 175.338 0.300 1 638 58 58 ILE CA C 61.309 0.300 1 639 58 58 ILE CB C 38.401 0.300 1 640 58 58 ILE CD1 C 13.803 0.300 1 641 58 58 ILE CG1 C 29.016 0.300 1 642 58 58 ILE CG2 C 18.434 0.300 1 643 58 58 ILE N N 125.316 0.300 1 644 59 59 ALA H H 9.420 0.030 1 645 59 59 ALA HA H 5.995 0.030 1 646 59 59 ALA HB H 1.617 0.030 1 647 59 59 ALA C C 177.058 0.300 1 648 59 59 ALA CA C 50.946 0.300 1 649 59 59 ALA CB C 26.081 0.300 1 650 59 59 ALA N N 129.212 0.300 1 651 60 60 LYS H H 9.062 0.030 1 652 60 60 LYS HA H 5.345 0.030 1 653 60 60 LYS HB2 H 1.871 0.030 2 654 60 60 LYS HB3 H 1.614 0.030 2 655 60 60 LYS HD2 H 1.381 0.030 2 656 60 60 LYS HD3 H 1.315 0.030 2 657 60 60 LYS HE2 H 2.990 0.030 2 658 60 60 LYS HE3 H 2.731 0.030 2 659 60 60 LYS HG2 H 1.346 0.030 2 660 60 60 LYS HG3 H 1.589 0.030 2 661 60 60 LYS C C 172.332 0.300 1 662 60 60 LYS CA C 54.756 0.300 1 663 60 60 LYS CB C 37.453 0.300 1 664 60 60 LYS CD C 29.896 0.300 1 665 60 60 LYS CE C 42.423 0.300 1 666 60 60 LYS CG C 23.075 0.300 1 667 60 60 LYS N N 118.942 0.300 1 668 61 61 VAL H H 8.556 0.030 1 669 61 61 VAL HA H 4.189 0.030 1 670 61 61 VAL HB H 1.099 0.030 1 671 61 61 VAL HG1 H 0.524 0.030 1 672 61 61 VAL HG2 H 0.179 0.030 1 673 61 61 VAL C C 173.334 0.300 1 674 61 61 VAL CA C 60.603 0.300 1 675 61 61 VAL CB C 35.563 0.300 1 676 61 61 VAL CG1 C 21.175 0.300 2 677 61 61 VAL CG2 C 20.868 0.300 2 678 61 61 VAL N N 118.965 0.300 1 679 62 62 ASP H H 8.465 0.030 1 680 62 62 ASP HA H 3.799 0.030 1 681 62 62 ASP HB2 H 2.709 0.030 2 682 62 62 ASP HB3 H 2.262 0.030 2 683 62 62 ASP C C 177.948 0.300 1 684 62 62 ASP CA C 51.309 0.300 1 685 62 62 ASP CB C 39.491 0.300 1 686 62 62 ASP N N 126.881 0.300 1 687 63 63 VAL H H 8.494 0.030 1 688 63 63 VAL HA H 3.783 0.030 1 689 63 63 VAL HB H 2.324 0.030 1 690 63 63 VAL HG1 H 1.064 0.030 1 691 63 63 VAL HG2 H 0.748 0.030 1 692 63 63 VAL C C 176.876 0.300 1 693 63 63 VAL CA C 63.957 0.300 1 694 63 63 VAL CB C 30.845 0.300 1 695 63 63 VAL CG1 C 22.718 0.300 2 696 63 63 VAL CG2 C 18.404 0.300 2 697 63 63 VAL N N 120.156 0.300 1 698 64 64 THR H H 8.753 0.030 1 699 64 64 THR HA H 4.266 0.030 1 700 64 64 THR HB H 4.334 0.030 1 701 64 64 THR HG2 H 1.367 0.030 1 702 64 64 THR C C 175.884 0.300 1 703 64 64 THR CA C 63.410 0.300 1 704 64 64 THR CB C 68.388 0.300 1 705 64 64 THR CG2 C 23.453 0.300 1 706 64 64 THR N N 112.339 0.300 1 707 65 65 GLU H H 7.032 0.030 1 708 65 65 GLU HA H 4.460 0.030 1 709 65 65 GLU HB2 H 2.254 0.030 2 710 65 65 GLU HB3 H 1.798 0.030 2 711 65 65 GLU HG2 H 2.314 0.030 2 712 65 65 GLU C C 175.591 0.300 1 713 65 65 GLU CA C 55.970 0.300 1 714 65 65 GLU CB C 32.517 0.300 1 715 65 65 GLU CG C 36.430 0.300 1 716 65 65 GLU N N 120.434 0.300 1 717 66 66 GLN H H 7.255 0.030 1 718 66 66 GLN HA H 5.085 0.030 1 719 66 66 GLN HB2 H 2.234 0.030 2 720 66 66 GLN HB3 H 1.741 0.030 2 721 66 66 GLN HE21 H 7.902 0.030 2 722 66 66 GLN HE22 H 7.266 0.030 2 723 66 66 GLN HG2 H 2.609 0.030 1 724 66 66 GLN HG3 H 2.609 0.030 1 725 66 66 GLN C C 172.993 0.300 1 726 66 66 GLN CA C 51.287 0.300 1 727 66 66 GLN CB C 26.355 0.300 1 728 66 66 GLN CG C 32.213 0.300 1 729 66 66 GLN N N 114.577 0.300 1 730 66 66 GLN NE2 N 115.477 0.300 1 731 67 67 PRO HA H 4.359 0.030 1 732 67 67 PRO HB2 H 2.285 0.030 2 733 67 67 PRO HB3 H 1.959 0.030 2 734 67 67 PRO HD2 H 3.157 0.030 2 735 67 67 PRO HD3 H 3.830 0.030 2 736 67 67 PRO HG2 H 2.000 0.030 2 737 67 67 PRO C C 180.138 0.300 1 738 67 67 PRO CA C 64.612 0.300 1 739 67 67 PRO CB C 31.512 0.300 1 740 67 67 PRO CD C 50.747 0.300 1 741 67 67 PRO CG C 27.111 0.300 1 742 68 68 GLY H H 9.575 0.030 1 743 68 68 GLY HA2 H 3.646 0.030 1 744 68 68 GLY HA3 H 3.646 0.030 1 745 68 68 GLY C C 177.120 0.300 1 746 68 68 GLY CA C 46.776 0.300 1 747 68 68 GLY N N 114.015 0.300 1 748 69 69 LEU H H 8.905 0.030 1 749 69 69 LEU HA H 3.786 0.030 1 750 69 69 LEU HB2 H 1.729 0.030 2 751 69 69 LEU HB3 H 1.373 0.030 2 752 69 69 LEU HD1 H 0.725 0.030 1 753 69 69 LEU HD2 H 0.653 0.030 1 754 69 69 LEU HG H 1.750 0.030 1 755 69 69 LEU C C 178.860 0.300 1 756 69 69 LEU CA C 57.543 0.300 1 757 69 69 LEU CB C 42.743 0.300 1 758 69 69 LEU CD1 C 25.677 0.300 2 759 69 69 LEU CD2 C 24.823 0.300 2 760 69 69 LEU CG C 27.231 0.300 1 761 69 69 LEU N N 125.181 0.300 1 762 70 70 SER H H 7.780 0.030 1 763 70 70 SER HA H 3.903 0.030 1 764 70 70 SER HB2 H 3.797 0.030 1 765 70 70 SER HB3 H 3.797 0.030 1 766 70 70 SER C C 176.016 0.300 1 767 70 70 SER CA C 62.025 0.300 1 768 70 70 SER CB C 62.855 0.300 1 769 70 70 SER N N 112.357 0.300 1 770 71 71 GLY H H 7.670 0.030 1 771 71 71 GLY C C 175.926 0.300 1 772 71 71 GLY CA C 45.879 0.300 1 773 71 71 GLY N N 104.967 0.300 1 774 72 72 ARG H H 7.706 0.030 1 775 72 72 ARG HA H 3.725 0.030 1 776 72 72 ARG HB2 H 1.347 0.030 2 777 72 72 ARG HB3 H 1.069 0.030 2 778 72 72 ARG HD2 H 1.907 0.030 2 779 72 72 ARG HD3 H 1.710 0.030 2 780 72 72 ARG HG2 H 0.654 0.030 2 781 72 72 ARG HG3 H 1.049 0.030 2 782 72 72 ARG C C 176.046 0.300 1 783 72 72 ARG CA C 57.877 0.300 1 784 72 72 ARG CB C 30.113 0.300 1 785 72 72 ARG CD C 42.400 0.300 1 786 72 72 ARG CG C 27.059 0.300 1 787 72 72 ARG N N 121.163 0.300 1 788 73 73 PHE H H 7.317 0.030 1 789 73 73 PHE HA H 3.965 0.030 1 790 73 73 PHE HB2 H 2.363 0.030 2 791 73 73 PHE HB3 H 2.011 0.030 2 792 73 73 PHE HD1 H 6.336 0.030 1 793 73 73 PHE HD2 H 6.336 0.030 1 794 73 73 PHE HE1 H 6.085 0.030 1 795 73 73 PHE HE2 H 6.085 0.030 1 796 73 73 PHE HZ H 6.087 0.030 1 797 73 73 PHE C C 173.660 0.300 1 798 73 73 PHE CA C 57.651 0.300 1 799 73 73 PHE CB C 39.403 0.300 1 800 73 73 PHE CD1 C 131.236 0.300 1 801 73 73 PHE CD2 C 131.236 0.300 1 802 73 73 PHE CE1 C 129.582 0.300 1 803 73 73 PHE CE2 C 129.582 0.300 1 804 73 73 PHE CZ C 128.503 0.300 1 805 73 73 PHE N N 114.373 0.300 1 806 74 74 ILE H H 7.536 0.030 1 807 74 74 ILE HA H 3.607 0.030 1 808 74 74 ILE HB H 2.045 0.030 1 809 74 74 ILE HD1 H 0.796 0.030 1 810 74 74 ILE HG12 H 1.393 0.030 2 811 74 74 ILE HG13 H 0.966 0.030 2 812 74 74 ILE HG2 H 0.879 0.030 1 813 74 74 ILE C C 175.419 0.300 1 814 74 74 ILE CA C 61.517 0.300 1 815 74 74 ILE CB C 35.750 0.300 1 816 74 74 ILE CD1 C 12.949 0.300 1 817 74 74 ILE CG1 C 27.276 0.300 1 818 74 74 ILE CG2 C 18.678 0.300 1 819 74 74 ILE N N 119.079 0.300 1 820 75 75 ILE H H 8.062 0.030 1 821 75 75 ILE HA H 4.054 0.030 1 822 75 75 ILE HB H 1.967 0.030 1 823 75 75 ILE HD1 H 0.019 0.030 1 824 75 75 ILE HG12 H 1.124 0.030 2 825 75 75 ILE HG13 H 0.883 0.030 2 826 75 75 ILE HG2 H 0.719 0.030 1 827 75 75 ILE CA C 59.490 0.300 1 828 75 75 ILE CB C 35.710 0.300 1 829 75 75 ILE CD1 C 9.907 0.300 1 830 75 75 ILE CG1 C 27.062 0.300 1 831 75 75 ILE CG2 C 17.983 0.300 1 832 75 75 ILE N N 124.148 0.300 1 833 76 76 ASN H H 8.667 0.030 1 834 76 76 ASN HA H 4.801 0.030 1 835 76 76 ASN HB2 H 2.733 0.030 2 836 76 76 ASN HD21 H 6.844 0.030 2 837 76 76 ASN HD22 H 7.663 0.030 2 838 76 76 ASN C C 173.899 0.300 1 839 76 76 ASN CA C 52.767 0.300 1 840 76 76 ASN CB C 39.375 0.300 1 841 76 76 ASN ND2 N 112.207 0.300 1 842 77 77 ALA H H 7.587 0.030 1 843 77 77 ALA HA H 4.459 0.030 1 844 77 77 ALA HB H 1.288 0.030 1 845 77 77 ALA C C 175.227 0.300 1 846 77 77 ALA CA C 51.630 0.300 1 847 77 77 ALA CB C 21.344 0.300 1 848 77 77 ALA N N 121.263 0.300 1 849 78 78 LEU H H 8.517 0.030 1 850 78 78 LEU HA H 4.657 0.030 1 851 78 78 LEU HB2 H 1.847 0.030 2 852 78 78 LEU HB3 H 0.958 0.030 2 853 78 78 LEU HD1 H 0.666 0.030 1 854 78 78 LEU HD2 H 0.629 0.030 1 855 78 78 LEU HG H 1.407 0.030 1 856 78 78 LEU C C 174.529 0.300 1 857 78 78 LEU CA C 51.169 0.300 1 858 78 78 LEU CB C 45.043 0.300 1 859 78 78 LEU CD1 C 26.708 0.300 2 860 78 78 LEU CD2 C 23.707 0.300 2 861 78 78 LEU CG C 26.438 0.300 1 862 78 78 LEU N N 120.282 0.300 1 863 79 79 PRO HA H 5.011 0.030 1 864 79 79 PRO HB2 H 2.677 0.030 2 865 79 79 PRO HB3 H 1.650 0.030 2 866 79 79 PRO HD2 H 3.666 0.030 2 867 79 79 PRO HD3 H 3.274 0.030 2 868 79 79 PRO HG2 H 1.832 0.030 2 869 79 79 PRO HG3 H 1.772 0.030 2 870 79 79 PRO C C 176.938 0.300 1 871 79 79 PRO CA C 63.025 0.300 1 872 79 79 PRO CB C 34.838 0.300 1 873 79 79 PRO CD C 49.603 0.300 1 874 79 79 PRO CG C 24.950 0.300 1 875 80 80 THR H H 8.328 0.030 1 876 80 80 THR HA H 4.510 0.030 1 877 80 80 THR HB H 3.872 0.030 1 878 80 80 THR HG2 H 1.099 0.030 1 879 80 80 THR C C 171.694 0.300 1 880 80 80 THR CA C 63.372 0.300 1 881 80 80 THR CB C 72.809 0.300 1 882 80 80 THR CG2 C 22.512 0.300 1 883 80 80 THR N N 115.234 0.300 1 884 81 81 ILE H H 9.330 0.030 1 885 81 81 ILE HA H 5.266 0.030 1 886 81 81 ILE HB H 1.832 0.030 1 887 81 81 ILE HD1 H 0.725 0.030 1 888 81 81 ILE HG12 H 1.266 0.030 2 889 81 81 ILE HG13 H 0.619 0.030 2 890 81 81 ILE HG2 H 0.742 0.030 1 891 81 81 ILE C C 174.346 0.300 1 892 81 81 ILE CA C 59.496 0.300 1 893 81 81 ILE CB C 40.980 0.300 1 894 81 81 ILE CD1 C 14.613 0.300 1 895 81 81 ILE CG1 C 27.843 0.300 1 896 81 81 ILE CG2 C 17.664 0.300 1 897 81 81 ILE N N 129.115 0.300 1 898 82 82 TYR H H 9.287 0.030 1 899 82 82 TYR HA H 5.366 0.030 1 900 82 82 TYR HB2 H 3.097 0.030 2 901 82 82 TYR HB3 H 2.630 0.030 2 902 82 82 TYR HD1 H 6.949 0.030 1 903 82 82 TYR HD2 H 6.949 0.030 1 904 82 82 TYR HE1 H 6.581 0.030 1 905 82 82 TYR HE2 H 6.581 0.030 1 906 82 82 TYR C C 174.113 0.300 1 907 82 82 TYR CA C 57.706 0.300 1 908 82 82 TYR CB C 43.635 0.300 1 909 82 82 TYR CD1 C 132.385 0.300 1 910 82 82 TYR CD2 C 132.385 0.300 1 911 82 82 TYR CE1 C 118.129 0.300 1 912 82 82 TYR CE2 C 118.129 0.300 1 913 82 82 TYR N N 124.735 0.300 1 914 83 83 HIS H H 9.839 0.030 1 915 83 83 HIS HA H 5.608 0.030 1 916 83 83 HIS HB2 H 3.516 0.030 2 917 83 83 HIS HB3 H 3.380 0.030 2 918 83 83 HIS HD2 H 6.924 0.030 1 919 83 83 HIS HE1 H 5.604 0.030 1 920 83 83 HIS C C 174.954 0.300 1 921 83 83 HIS CA C 56.040 0.300 1 922 83 83 HIS CB C 34.993 0.300 1 923 83 83 HIS CD2 C 116.706 0.300 1 924 83 83 HIS CE1 C 137.239 0.300 1 925 83 83 HIS N N 122.456 0.300 1 926 84 84 CYS H H 8.761 0.030 1 927 84 84 CYS HA H 5.289 0.030 1 928 84 84 CYS HB2 H 2.615 0.030 2 929 84 84 CYS HB3 H 2.362 0.030 2 930 84 84 CYS C C 172.140 0.300 1 931 84 84 CYS CA C 55.499 0.300 1 932 84 84 CYS CB C 30.229 0.300 1 933 84 84 CYS N N 126.568 0.300 1 934 85 85 LYS H H 8.300 0.030 1 935 85 85 LYS HA H 4.861 0.030 1 936 85 85 LYS HB2 H 1.430 0.030 2 937 85 85 LYS HB3 H 1.081 0.030 2 938 85 85 LYS HD2 H 1.160 0.030 2 939 85 85 LYS HD3 H 1.097 0.030 2 940 85 85 LYS HE2 H 3.120 0.030 2 941 85 85 LYS HE3 H 2.978 0.030 2 942 85 85 LYS HG2 H 0.978 0.030 2 943 85 85 LYS HG3 H 1.175 0.030 2 944 85 85 LYS C C 176.218 0.300 1 945 85 85 LYS CA C 55.308 0.300 1 946 85 85 LYS CB C 34.784 0.300 1 947 85 85 LYS CD C 29.222 0.300 1 948 85 85 LYS CE C 42.154 0.300 1 949 85 85 LYS CG C 24.373 0.300 1 950 85 85 LYS N N 125.359 0.300 1 951 86 86 ASP H H 8.883 0.030 1 952 86 86 ASP HA H 4.266 0.030 1 953 86 86 ASP HB2 H 2.971 0.030 2 954 86 86 ASP HB3 H 2.700 0.030 2 955 86 86 ASP C C 175.672 0.300 1 956 86 86 ASP CA C 55.910 0.300 1 957 86 86 ASP CB C 40.070 0.300 1 958 86 86 ASP N N 128.829 0.300 1 959 87 87 GLY H H 9.163 0.030 1 960 87 87 GLY HA2 H 4.100 0.030 2 961 87 87 GLY HA3 H 3.147 0.030 2 962 87 87 GLY C C 172.413 0.300 1 963 87 87 GLY CA C 46.011 0.300 1 964 87 87 GLY N N 104.271 0.300 1 965 88 88 GLU H H 7.651 0.030 1 966 88 88 GLU HA H 4.637 0.030 1 967 88 88 GLU HB2 H 2.208 0.030 2 968 88 88 GLU HB3 H 1.878 0.030 2 969 88 88 GLU HG2 H 2.416 0.030 2 970 88 88 GLU HG3 H 2.171 0.030 2 971 88 88 GLU C C 176.036 0.300 1 972 88 88 GLU CA C 55.072 0.300 1 973 88 88 GLU CB C 31.742 0.300 1 974 88 88 GLU CG C 36.821 0.300 1 975 88 88 GLU N N 118.294 0.300 1 976 89 89 PHE H H 9.187 0.030 1 977 89 89 PHE HA H 5.613 0.030 1 978 89 89 PHE HB2 H 3.074 0.030 2 979 89 89 PHE HB3 H 2.935 0.030 2 980 89 89 PHE HD1 H 6.876 0.030 1 981 89 89 PHE HD2 H 6.876 0.030 1 982 89 89 PHE HE1 H 6.633 0.030 1 983 89 89 PHE HE2 H 6.633 0.030 1 984 89 89 PHE HZ H 6.593 0.030 1 985 89 89 PHE C C 175.126 0.300 1 986 89 89 PHE CA C 56.826 0.300 1 987 89 89 PHE CB C 40.853 0.300 1 988 89 89 PHE CD1 C 131.404 0.300 1 989 89 89 PHE CD2 C 131.404 0.300 1 990 89 89 PHE CE1 C 130.631 0.300 1 991 89 89 PHE CE2 C 130.631 0.300 1 992 89 89 PHE CZ C 129.069 0.300 1 993 89 89 PHE N N 124.499 0.300 1 994 90 90 ARG H H 9.923 0.030 1 995 90 90 ARG HA H 4.968 0.030 1 996 90 90 ARG HB2 H 2.132 0.030 2 997 90 90 ARG HB3 H 1.821 0.030 2 998 90 90 ARG HD2 H 3.818 0.030 2 999 90 90 ARG HD3 H 3.749 0.030 2 1000 90 90 ARG HE H 7.470 0.030 1 1001 90 90 ARG HG2 H 1.314 0.030 2 1002 90 90 ARG HG3 H 1.955 0.030 2 1003 90 90 ARG C C 174.589 0.300 1 1004 90 90 ARG CA C 54.984 0.300 1 1005 90 90 ARG CB C 34.122 0.300 1 1006 90 90 ARG CD C 44.870 0.300 1 1007 90 90 ARG CG C 29.204 0.300 1 1008 90 90 ARG N N 123.132 0.300 1 1009 90 90 ARG NE N 86.658 0.300 1 1010 91 91 ARG H H 9.201 0.030 1 1011 91 91 ARG HA H 3.935 0.030 1 1012 91 91 ARG HB2 H 1.837 0.030 2 1013 91 91 ARG HB3 H 1.491 0.030 2 1014 91 91 ARG HD2 H 3.144 0.030 2 1015 91 91 ARG HD3 H 3.020 0.030 2 1016 91 91 ARG HG2 H 1.279 0.030 2 1017 91 91 ARG HG3 H 1.170 0.030 2 1018 91 91 ARG C C 174.943 0.300 1 1019 91 91 ARG CA C 56.749 0.300 1 1020 91 91 ARG CB C 31.100 0.300 1 1021 91 91 ARG CD C 43.523 0.300 1 1022 91 91 ARG CG C 27.758 0.300 1 1023 91 91 ARG N N 125.897 0.300 1 1024 92 92 TYR H H 8.576 0.030 1 1025 92 92 TYR HA H 4.251 0.030 1 1026 92 92 TYR HB2 H 2.685 0.030 2 1027 92 92 TYR HB3 H 2.289 0.030 2 1028 92 92 TYR HD1 H 6.104 0.030 1 1029 92 92 TYR HD2 H 6.104 0.030 1 1030 92 92 TYR HE1 H 6.393 0.030 1 1031 92 92 TYR HE2 H 6.393 0.030 1 1032 92 92 TYR C C 175.682 0.300 1 1033 92 92 TYR CA C 58.329 0.300 1 1034 92 92 TYR CB C 38.838 0.300 1 1035 92 92 TYR CD1 C 132.255 0.300 1 1036 92 92 TYR CD2 C 132.255 0.300 1 1037 92 92 TYR CE1 C 118.207 0.300 1 1038 92 92 TYR CE2 C 118.207 0.300 1 1039 92 92 TYR N N 127.288 0.300 1 1040 93 93 GLN H H 8.504 0.030 1 1041 93 93 GLN HA H 4.528 0.030 1 1042 93 93 GLN HB2 H 2.188 0.030 2 1043 93 93 GLN HB3 H 1.666 0.030 2 1044 93 93 GLN HE21 H 7.653 0.030 2 1045 93 93 GLN HE22 H 6.893 0.030 2 1046 93 93 GLN HG2 H 2.035 0.030 2 1047 93 93 GLN HG3 H 2.175 0.030 2 1048 93 93 GLN C C 174.630 0.300 1 1049 93 93 GLN CA C 54.820 0.300 1 1050 93 93 GLN CB C 30.410 0.300 1 1051 93 93 GLN CG C 34.173 0.300 1 1052 93 93 GLN N N 128.189 0.300 1 1053 93 93 GLN NE2 N 111.840 0.300 1 1054 94 94 GLY H H 5.386 0.030 1 1055 94 94 GLY HA2 H 4.099 0.030 2 1056 94 94 GLY HA3 H 3.584 0.030 2 1057 94 94 GLY CA C 44.715 0.300 1 1058 94 94 GLY N N 106.230 0.300 1 1059 95 95 PRO HA H 4.346 0.030 1 1060 95 95 PRO HB2 H 2.176 0.030 2 1061 95 95 PRO HB3 H 1.987 0.030 2 1062 95 95 PRO HD2 H 3.365 0.030 2 1063 95 95 PRO HD3 H 3.557 0.030 2 1064 95 95 PRO HG2 H 1.910 0.030 2 1065 95 95 PRO HG3 H 1.846 0.030 2 1066 95 95 PRO C C 178.052 0.300 1 1067 95 95 PRO CA C 62.437 0.300 1 1068 95 95 PRO CB C 31.592 0.300 1 1069 95 95 PRO CD C 49.905 0.300 1 1070 95 95 PRO CG C 27.874 0.300 1 1071 96 96 ARG H H 8.926 0.030 1 1072 96 96 ARG HA H 4.343 0.030 1 1073 96 96 ARG HB2 H 1.938 0.030 2 1074 96 96 ARG HB3 H 1.513 0.030 2 1075 96 96 ARG HD2 H 3.394 0.030 2 1076 96 96 ARG HD3 H 3.215 0.030 2 1077 96 96 ARG C C 174.346 0.300 1 1078 96 96 ARG CA C 55.352 0.300 1 1079 96 96 ARG CB C 28.549 0.300 1 1080 96 96 ARG CD C 44.104 0.300 1 1081 96 96 ARG N N 124.823 0.300 1 1082 97 97 THR H H 6.380 0.030 1 1083 97 97 THR HA H 4.482 0.030 1 1084 97 97 THR HB H 4.119 0.030 1 1085 97 97 THR HG2 H 1.011 0.030 1 1086 97 97 THR C C 172.828 0.300 1 1087 97 97 THR CA C 59.003 0.300 1 1088 97 97 THR CB C 72.286 0.300 1 1089 97 97 THR CG2 C 20.861 0.300 1 1090 97 97 THR N N 109.011 0.300 1 1091 98 98 LYS H H 9.705 0.030 1 1092 98 98 LYS HA H 3.704 0.030 1 1093 98 98 LYS HB2 H 2.068 0.030 2 1094 98 98 LYS HB3 H 1.851 0.030 2 1095 98 98 LYS HD2 H 1.700 0.030 2 1096 98 98 LYS HD3 H 1.636 0.030 2 1097 98 98 LYS HE2 H 2.908 0.030 2 1098 98 98 LYS HE3 H 2.800 0.030 2 1099 98 98 LYS HG2 H 1.306 0.030 2 1100 98 98 LYS HG3 H 1.187 0.030 2 1101 98 98 LYS C C 176.612 0.300 1 1102 98 98 LYS CA C 60.912 0.300 1 1103 98 98 LYS CB C 31.924 0.300 1 1104 98 98 LYS CD C 29.738 0.300 1 1105 98 98 LYS CE C 41.523 0.300 1 1106 98 98 LYS CG C 24.141 0.300 1 1107 98 98 LYS N N 122.861 0.300 1 1108 99 99 LYS H H 8.111 0.030 1 1109 99 99 LYS HA H 3.649 0.030 1 1110 99 99 LYS HB2 H 1.693 0.030 2 1111 99 99 LYS HB3 H 1.530 0.030 2 1112 99 99 LYS HD2 H 1.506 0.030 1 1113 99 99 LYS HD3 H 1.506 0.030 1 1114 99 99 LYS HE2 H 2.865 0.030 1 1115 99 99 LYS HE3 H 2.865 0.030 1 1116 99 99 LYS HG2 H 1.196 0.030 2 1117 99 99 LYS HG3 H 1.310 0.030 2 1118 99 99 LYS C C 177.807 0.300 1 1119 99 99 LYS CA C 59.259 0.300 1 1120 99 99 LYS CB C 31.806 0.300 1 1121 99 99 LYS CD C 29.060 0.300 1 1122 99 99 LYS CE C 41.885 0.300 1 1123 99 99 LYS CG C 24.117 0.300 1 1124 99 99 LYS N N 116.662 0.300 1 1125 100 100 ASP H H 7.240 0.030 1 1126 100 100 ASP HA H 4.342 0.030 1 1127 100 100 ASP HB2 H 2.562 0.030 2 1128 100 100 ASP HB3 H 2.153 0.030 2 1129 100 100 ASP C C 179.031 0.300 1 1130 100 100 ASP CA C 57.941 0.300 1 1131 100 100 ASP CB C 41.849 0.300 1 1132 100 100 ASP N N 117.815 0.300 1 1133 101 101 PHE H H 7.807 0.030 1 1134 101 101 PHE HA H 3.939 0.030 1 1135 101 101 PHE HB2 H 1.837 0.030 2 1136 101 101 PHE HB3 H 1.312 0.030 2 1137 101 101 PHE HD1 H 6.232 0.030 1 1138 101 101 PHE HD2 H 6.232 0.030 1 1139 101 101 PHE HE1 H 6.848 0.030 1 1140 101 101 PHE HE2 H 6.848 0.030 1 1141 101 101 PHE HZ H 6.756 0.030 1 1142 101 101 PHE C C 177.189 0.300 1 1143 101 101 PHE CA C 58.401 0.300 1 1144 101 101 PHE CB C 35.671 0.300 1 1145 101 101 PHE CD1 C 130.631 0.300 1 1146 101 101 PHE CD2 C 130.631 0.300 1 1147 101 101 PHE CE1 C 129.888 0.300 1 1148 101 101 PHE CE2 C 129.888 0.300 1 1149 101 101 PHE CZ C 127.454 0.300 1 1150 101 101 PHE N N 121.138 0.300 1 1151 102 102 ILE H H 8.025 0.030 1 1152 102 102 ILE HA H 3.390 0.030 1 1153 102 102 ILE HB H 1.535 0.030 1 1154 102 102 ILE HD1 H -0.144 0.030 1 1155 102 102 ILE HG12 H 1.655 0.030 2 1156 102 102 ILE HG13 H 0.206 0.030 2 1157 102 102 ILE HG2 H 0.578 0.030 1 1158 102 102 ILE C C 178.983 0.300 1 1159 102 102 ILE CA C 66.002 0.300 1 1160 102 102 ILE CB C 37.936 0.300 1 1161 102 102 ILE CD1 C 13.368 0.300 1 1162 102 102 ILE CG1 C 29.747 0.300 1 1163 102 102 ILE CG2 C 16.207 0.300 1 1164 102 102 ILE N N 117.441 0.300 1 1165 103 103 ASN H H 8.118 0.030 1 1166 103 103 ASN HA H 4.390 0.030 1 1167 103 103 ASN HB2 H 2.987 0.030 2 1168 103 103 ASN HB3 H 2.869 0.030 2 1169 103 103 ASN HD21 H 7.871 0.030 2 1170 103 103 ASN HD22 H 6.653 0.030 2 1171 103 103 ASN C C 176.522 0.300 1 1172 103 103 ASN CA C 56.117 0.300 1 1173 103 103 ASN CB C 37.865 0.300 1 1174 103 103 ASN N N 120.163 0.300 1 1175 103 103 ASN ND2 N 111.544 0.300 1 1176 104 104 PHE H H 8.103 0.030 1 1177 104 104 PHE HA H 4.434 0.030 1 1178 104 104 PHE HB2 H 3.532 0.030 2 1179 104 104 PHE HB3 H 3.499 0.030 2 1180 104 104 PHE HD1 H 7.523 0.030 1 1181 104 104 PHE HD2 H 7.523 0.030 1 1182 104 104 PHE HE1 H 7.475 0.030 1 1183 104 104 PHE HE2 H 7.475 0.030 1 1184 104 104 PHE HZ H 7.098 0.030 1 1185 104 104 PHE C C 177.392 0.300 1 1186 104 104 PHE CA C 61.074 0.300 1 1187 104 104 PHE CB C 39.978 0.300 1 1188 104 104 PHE CD1 C 133.518 0.300 1 1189 104 104 PHE CD2 C 133.518 0.300 1 1190 104 104 PHE CE1 C 131.282 0.300 1 1191 104 104 PHE CE2 C 131.282 0.300 1 1192 104 104 PHE CZ C 128.395 0.300 1 1193 104 104 PHE N N 120.188 0.300 1 1194 105 105 ILE H H 7.592 0.030 1 1195 105 105 ILE HA H 4.265 0.030 1 1196 105 105 ILE HB H 2.548 0.030 1 1197 105 105 ILE HD1 H 1.255 0.030 1 1198 105 105 ILE HG12 H 2.470 0.030 2 1199 105 105 ILE HG13 H 1.672 0.030 2 1200 105 105 ILE HG2 H 1.260 0.030 1 1201 105 105 ILE C C 180.701 0.300 1 1202 105 105 ILE CA C 60.860 0.300 1 1203 105 105 ILE CB C 36.972 0.300 1 1204 105 105 ILE CD1 C 9.919 0.300 1 1205 105 105 ILE CG1 C 27.279 0.300 1 1206 105 105 ILE CG2 C 18.702 0.300 1 1207 105 105 ILE N N 114.662 0.300 1 1208 106 106 SER H H 9.746 0.030 1 1209 106 106 SER HA H 4.265 0.030 1 1210 106 106 SER HB2 H 4.006 0.030 2 1211 106 106 SER HB3 H 3.953 0.030 2 1212 106 106 SER C C 175.850 0.300 1 1213 106 106 SER CA C 62.721 0.300 1 1214 106 106 SER CB C 63.267 0.300 1 1215 106 106 SER N N 119.641 0.300 1 1216 107 107 ASP H H 8.609 0.030 1 1217 107 107 ASP HA H 4.850 0.030 1 1218 107 107 ASP HB2 H 2.788 0.030 2 1219 107 107 ASP HB3 H 2.674 0.030 2 1220 107 107 ASP C C 175.105 0.300 1 1221 107 107 ASP CA C 54.028 0.300 1 1222 107 107 ASP CB C 39.995 0.300 1 1223 107 107 ASP N N 118.096 0.300 1 1224 108 108 LYS H H 7.714 0.030 1 1225 108 108 LYS HA H 3.446 0.030 1 1226 108 108 LYS HB2 H 1.692 0.030 2 1227 108 108 LYS HB3 H 0.918 0.030 2 1228 108 108 LYS HD2 H 1.693 0.030 2 1229 108 108 LYS HD3 H 1.616 0.030 2 1230 108 108 LYS HE2 H 3.127 0.030 1 1231 108 108 LYS HE3 H 3.127 0.030 1 1232 108 108 LYS HG2 H 1.369 0.030 2 1233 108 108 LYS HG3 H 1.551 0.030 2 1234 108 108 LYS C C 177.017 0.300 1 1235 108 108 LYS CA C 57.014 0.300 1 1236 108 108 LYS CB C 29.169 0.300 1 1237 108 108 LYS CD C 30.014 0.300 1 1238 108 108 LYS CE C 42.566 0.300 1 1239 108 108 LYS CG C 25.146 0.300 1 1240 108 108 LYS N N 116.312 0.300 1 1241 109 109 GLU H H 8.178 0.030 1 1242 109 109 GLU HA H 3.808 0.030 1 1243 109 109 GLU HB2 H 2.111 0.030 2 1244 109 109 GLU HB3 H 1.961 0.030 2 1245 109 109 GLU HG2 H 2.323 0.030 2 1246 109 109 GLU HG3 H 2.126 0.030 2 1247 109 109 GLU C C 177.219 0.300 1 1248 109 109 GLU CA C 58.227 0.300 1 1249 109 109 GLU CB C 29.876 0.300 1 1250 109 109 GLU CG C 36.609 0.300 1 1251 109 109 GLU N N 118.245 0.300 1 1252 110 110 TRP H H 6.199 0.030 1 1253 110 110 TRP HA H 3.918 0.030 1 1254 110 110 TRP HB2 H 3.023 0.030 2 1255 110 110 TRP HB3 H 2.211 0.030 2 1256 110 110 TRP HD1 H 6.370 0.030 1 1257 110 110 TRP HE1 H 10.954 0.030 1 1258 110 110 TRP HE3 H 7.007 0.030 1 1259 110 110 TRP HH2 H 7.279 0.030 1 1260 110 110 TRP HZ2 H 7.566 0.030 1 1261 110 110 TRP HZ3 H 7.169 0.030 1 1262 110 110 TRP C C 176.626 0.300 1 1263 110 110 TRP CA C 55.545 0.300 1 1264 110 110 TRP CB C 27.468 0.300 1 1265 110 110 TRP CD1 C 125.156 0.300 1 1266 110 110 TRP CE3 C 120.432 0.300 1 1267 110 110 TRP CH2 C 125.524 0.300 1 1268 110 110 TRP CZ2 C 114.129 0.300 1 1269 110 110 TRP CZ3 C 122.759 0.300 1 1270 110 110 TRP N N 114.814 0.300 1 1271 110 110 TRP NE1 N 129.912 0.300 1 1272 111 111 LYS H H 6.386 0.030 1 1273 111 111 LYS HA H 3.613 0.030 1 1274 111 111 LYS HB2 H 1.436 0.030 2 1275 111 111 LYS HB3 H 1.223 0.030 2 1276 111 111 LYS HD2 H 1.312 0.030 1 1277 111 111 LYS HD3 H 1.312 0.030 1 1278 111 111 LYS HE2 H 2.727 0.030 2 1279 111 111 LYS HE3 H 2.657 0.030 2 1280 111 111 LYS HG2 H 0.445 0.030 2 1281 111 111 LYS HG3 H 0.175 0.030 2 1282 111 111 LYS C C 177.807 0.300 1 1283 111 111 LYS CA C 59.456 0.300 1 1284 111 111 LYS CB C 31.944 0.300 1 1285 111 111 LYS CD C 29.176 0.300 1 1286 111 111 LYS CE C 41.880 0.300 1 1287 111 111 LYS CG C 24.698 0.300 1 1288 111 111 LYS N N 119.771 0.300 1 1289 112 112 SER H H 7.333 0.030 1 1290 112 112 SER HA H 4.443 0.030 1 1291 112 112 SER HB2 H 3.990 0.030 2 1292 112 112 SER HB3 H 3.950 0.030 2 1293 112 112 SER C C 173.354 0.300 1 1294 112 112 SER CA C 58.706 0.300 1 1295 112 112 SER CB C 63.728 0.300 1 1296 112 112 SER N N 112.091 0.300 1 1297 113 113 ILE H H 7.803 0.030 1 1298 113 113 ILE HA H 4.312 0.030 1 1299 113 113 ILE HB H 2.011 0.030 1 1300 113 113 ILE HD1 H 1.258 0.030 1 1301 113 113 ILE HG12 H 1.756 0.030 2 1302 113 113 ILE HG13 H 1.237 0.030 2 1303 113 113 ILE HG2 H 1.234 0.030 1 1304 113 113 ILE C C 175.449 0.300 1 1305 113 113 ILE CA C 60.486 0.300 1 1306 113 113 ILE CB C 40.475 0.300 1 1307 113 113 ILE CD1 C 14.247 0.300 1 1308 113 113 ILE CG1 C 27.438 0.300 1 1309 113 113 ILE CG2 C 17.911 0.300 1 1310 113 113 ILE N N 123.723 0.300 1 1311 114 114 GLU H H 8.920 0.030 1 1312 114 114 GLU HA H 4.719 0.030 1 1313 114 114 GLU HB2 H 2.107 0.030 2 1314 114 114 GLU HB3 H 2.061 0.030 2 1315 114 114 GLU HG2 H 2.453 0.030 1 1316 114 114 GLU HG3 H 2.453 0.030 1 1317 114 114 GLU C C 174.731 0.300 1 1318 114 114 GLU CA C 54.644 0.300 1 1319 114 114 GLU CB C 29.804 0.300 1 1320 114 114 GLU CG C 35.887 0.300 1 1321 114 114 GLU N N 129.547 0.300 1 1322 115 115 PRO HA H 4.900 0.030 1 1323 115 115 PRO HB2 H 2.205 0.030 2 1324 115 115 PRO HB3 H 2.094 0.030 2 1325 115 115 PRO HD2 H 4.080 0.030 2 1326 115 115 PRO HD3 H 3.857 0.030 2 1327 115 115 PRO HG2 H 1.928 0.030 2 1328 115 115 PRO C C 177.282 0.300 1 1329 115 115 PRO CA C 63.083 0.300 1 1330 115 115 PRO CB C 33.037 0.300 1 1331 115 115 PRO CD C 51.067 0.300 1 1332 115 115 PRO CG C 27.311 0.300 1 1333 116 116 VAL H H 8.947 0.030 1 1334 116 116 VAL HA H 4.277 0.030 1 1335 116 116 VAL HB H 2.244 0.030 1 1336 116 116 VAL HG1 H 1.185 0.030 1 1337 116 116 VAL HG2 H 1.024 0.030 1 1338 116 116 VAL C C 176.552 0.300 1 1339 116 116 VAL CA C 62.324 0.300 1 1340 116 116 VAL CB C 33.194 0.300 1 1341 116 116 VAL CG1 C 20.976 0.300 2 1342 116 116 VAL CG2 C 21.623 0.300 2 1343 116 116 VAL N N 119.329 0.300 1 1344 117 117 SER H H 8.412 0.030 1 1345 117 117 SER HA H 4.569 0.030 1 1346 117 117 SER HB2 H 3.862 0.030 2 1347 117 117 SER CA C 58.344 0.300 1 1348 117 117 SER CB C 64.080 0.300 1 1349 117 117 SER N N 117.807 0.300 1 1350 118 118 SER H H 8.112 0.030 1 1351 118 118 SER HA H 4.475 0.030 1 1352 118 118 SER HB2 H 3.704 0.030 2 1353 118 118 SER C C 174.203 0.300 1 1354 118 118 SER CA C 58.057 0.300 1 1355 118 118 SER CB C 64.055 0.300 1 1356 118 118 SER N N 116.326 0.300 1 1357 119 119 TRP H H 8.060 0.030 1 1358 119 119 TRP HA H 4.520 0.030 1 1359 119 119 TRP HB2 H 3.003 0.030 2 1360 119 119 TRP HB3 H 2.935 0.030 2 1361 119 119 TRP HD1 H 6.791 0.030 1 1362 119 119 TRP HE1 H 9.432 0.030 1 1363 119 119 TRP HE3 H 7.257 0.030 1 1364 119 119 TRP HH2 H 6.854 0.030 1 1365 119 119 TRP HZ2 H 7.007 0.030 1 1366 119 119 TRP HZ3 H 6.842 0.030 1 1367 119 119 TRP C C 175.732 0.300 1 1368 119 119 TRP CA C 57.220 0.300 1 1369 119 119 TRP CB C 29.726 0.300 1 1370 119 119 TRP CD1 C 126.213 0.300 1 1371 119 119 TRP CE3 C 120.721 0.300 1 1372 119 119 TRP CH2 C 124.176 0.300 1 1373 119 119 TRP CZ2 C 114.320 0.300 1 1374 119 119 TRP CZ3 C 121.741 0.300 1 1375 119 119 TRP N N 123.004 0.300 1 1376 119 119 TRP NE1 N 128.444 0.300 1 1377 120 120 PHE H H 7.773 0.030 1 1378 120 120 PHE HA H 4.556 0.030 1 1379 120 120 PHE HB2 H 2.872 0.030 1 1380 120 120 PHE HB3 H 2.872 0.030 1 1381 120 120 PHE HD1 H 7.019 0.030 1 1382 120 120 PHE HD2 H 7.019 0.030 1 1383 120 120 PHE HE1 H 7.152 0.030 1 1384 120 120 PHE HE2 H 7.152 0.030 1 1385 120 120 PHE HZ H 7.085 0.030 1 1386 120 120 PHE C C 175.358 0.300 1 1387 120 120 PHE CA C 57.485 0.300 1 1388 120 120 PHE CB C 39.617 0.300 1 1389 120 120 PHE CD1 C 131.811 0.300 1 1390 120 120 PHE CD2 C 131.811 0.300 1 1391 120 120 PHE CE1 C 131.366 0.300 1 1392 120 120 PHE CE2 C 131.366 0.300 1 1393 120 120 PHE CZ C 129.735 0.300 1 1394 120 120 PHE N N 119.584 0.300 1 1395 121 121 SER H H 8.028 0.030 1 1396 121 121 SER HA H 4.385 0.030 1 1397 121 121 SER HB2 H 3.822 0.030 2 1398 121 121 SER HB3 H 3.738 0.030 2 1399 121 121 SER C C 174.326 0.300 1 1400 121 121 SER CA C 58.146 0.300 1 1401 121 121 SER CB C 63.993 0.300 1 1402 121 121 SER N N 117.088 0.300 1 1403 122 122 GLY H H 7.767 0.030 1 1404 122 122 GLY HA2 H 4.029 0.030 2 1405 122 122 GLY HA3 H 3.984 0.030 2 1406 122 122 GLY C C 171.638 0.300 1 1407 122 122 GLY CA C 44.661 0.300 1 1408 122 122 GLY N N 110.319 0.300 1 1409 123 123 PRO HA H 4.435 0.030 1 1410 123 123 PRO HB2 H 2.242 0.030 2 1411 123 123 PRO HB3 H 1.944 0.030 2 1412 123 123 PRO HD2 H 3.577 0.030 2 1413 123 123 PRO HD3 H 3.547 0.030 2 1414 123 123 PRO HG2 H 1.958 0.030 2 1415 123 123 PRO C C 177.343 0.300 1 1416 123 123 PRO CA C 63.260 0.300 1 1417 123 123 PRO CB C 32.088 0.300 1 1418 123 123 PRO CD C 49.781 0.300 1 1419 123 123 PRO CG C 27.154 0.300 1 1420 124 124 SER H H 8.486 0.030 1 1421 124 124 SER HA H 4.436 0.030 1 1422 124 124 SER HB2 H 3.863 0.030 2 1423 124 124 SER C C 174.629 0.300 1 1424 124 124 SER CA C 58.338 0.300 1 1425 124 124 SER CB C 63.793 0.300 1 1426 124 124 SER N N 116.251 0.300 1 1427 125 125 SER H H 8.294 0.030 1 1428 125 125 SER HA H 4.465 0.030 1 1429 125 125 SER HB2 H 3.853 0.030 2 1430 125 125 SER C C 173.951 0.300 1 1431 125 125 SER CA C 58.353 0.300 1 1432 125 125 SER CB C 64.067 0.300 1 1433 125 125 SER N N 117.753 0.300 1 1434 126 126 GLY H H 8.044 0.030 1 1435 126 126 GLY C C 178.978 0.300 1 1436 126 126 GLY CA C 46.193 0.300 1 1437 126 126 GLY N N 116.826 0.300 1 stop_ save_