data_11107 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the third thioredoxin domain of human Thioredoxin domain-containing protein 5 ; _BMRB_accession_number 11107 _BMRB_flat_file_name bmr11107.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" 668 "13C chemical shifts" 514 "15N chemical shifts" 115 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 third thioredoxin domain of human Thioredoxin domain-containing protein 5 ; _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 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '3rd thioredoxin 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 '3rd thioredoxin domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSSGSSGTVLALTENNFDDT IAEGITFIKFYAPWCGHCKT LAPTWEELSKKEFPGLAGVK IAEVDCTAERNICSKYSVRG YPTLLLFRGGKKVSEHSGGR DLDSLHRFVLSQAKDEL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 VAL 10 LEU 11 ALA 12 LEU 13 THR 14 GLU 15 ASN 16 ASN 17 PHE 18 ASP 19 ASP 20 THR 21 ILE 22 ALA 23 GLU 24 GLY 25 ILE 26 THR 27 PHE 28 ILE 29 LYS 30 PHE 31 TYR 32 ALA 33 PRO 34 TRP 35 CYS 36 GLY 37 HIS 38 CYS 39 LYS 40 THR 41 LEU 42 ALA 43 PRO 44 THR 45 TRP 46 GLU 47 GLU 48 LEU 49 SER 50 LYS 51 LYS 52 GLU 53 PHE 54 PRO 55 GLY 56 LEU 57 ALA 58 GLY 59 VAL 60 LYS 61 ILE 62 ALA 63 GLU 64 VAL 65 ASP 66 CYS 67 THR 68 ALA 69 GLU 70 ARG 71 ASN 72 ILE 73 CYS 74 SER 75 LYS 76 TYR 77 SER 78 VAL 79 ARG 80 GLY 81 TYR 82 PRO 83 THR 84 LEU 85 LEU 86 LEU 87 PHE 88 ARG 89 GLY 90 GLY 91 LYS 92 LYS 93 VAL 94 SER 95 GLU 96 HIS 97 SER 98 GLY 99 GLY 100 ARG 101 ASP 102 LEU 103 ASP 104 SER 105 LEU 106 HIS 107 ARG 108 PHE 109 VAL 110 LEU 111 SER 112 GLN 113 ALA 114 LYS 115 ASP 116 GLU 117 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-06 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 2DIZ "The Solution Structure Of The Third Thioredoxin Domain Of Human Thioredoxin Domain-Containing Protein 5" 100.00 117 100.00 100.00 8.79e-80 PDB 3UJ1 "Crystal Structure Of The Third Thioredoxin Domain Of Human Erp46" 94.02 110 100.00 100.00 4.22e-75 PDB 3UVT "Crystal Structure Of The Third Catalytic Domain Of Erp46" 90.60 111 100.00 100.00 5.48e-72 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 . P050302-28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.3mM Thioredoxin domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 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 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' 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 0.955 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 '3rd thioredoxin 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 1 1 GLY HA2 H 3.868 0.030 1 2 1 1 GLY HA3 H 3.868 0.030 1 3 1 1 GLY CA C 43.655 0.300 1 4 4 4 GLY HA2 H 4.011 0.030 1 5 4 4 GLY HA3 H 4.011 0.030 1 6 4 4 GLY C C 174.236 0.300 1 7 4 4 GLY CA C 45.361 0.300 1 8 5 5 SER H H 8.282 0.030 1 9 5 5 SER HA H 4.557 0.030 1 10 5 5 SER HB2 H 3.866 0.030 2 11 5 5 SER C C 174.761 0.300 1 12 5 5 SER CA C 58.278 0.300 1 13 5 5 SER CB C 64.144 0.300 1 14 5 5 SER N N 115.763 0.300 1 15 6 6 SER H H 8.484 0.030 1 16 6 6 SER HA H 4.534 0.030 1 17 6 6 SER HB2 H 3.917 0.030 2 18 6 6 SER HB3 H 3.871 0.030 2 19 6 6 SER C C 175.121 0.300 1 20 6 6 SER CA C 58.624 0.300 1 21 6 6 SER CB C 63.942 0.300 1 22 6 6 SER N N 117.875 0.300 1 23 7 7 GLY H H 8.505 0.030 1 24 7 7 GLY HA2 H 4.003 0.030 1 25 7 7 GLY HA3 H 4.003 0.030 1 26 7 7 GLY C C 173.580 0.300 1 27 7 7 GLY CA C 45.798 0.300 1 28 7 7 GLY N N 110.861 0.300 1 29 8 8 THR H H 7.866 0.030 1 30 8 8 THR HA H 4.466 0.030 1 31 8 8 THR HB H 4.154 0.030 1 32 8 8 THR HG2 H 1.075 0.030 1 33 8 8 THR C C 173.447 0.300 1 34 8 8 THR CA C 60.796 0.300 1 35 8 8 THR CB C 70.400 0.300 1 36 8 8 THR CG2 C 21.444 0.300 1 37 8 8 THR N N 111.914 0.300 1 38 9 9 VAL H H 8.270 0.030 1 39 9 9 VAL HA H 4.125 0.030 1 40 9 9 VAL HB H 2.038 0.030 1 41 9 9 VAL HG1 H 0.807 0.030 1 42 9 9 VAL HG2 H 0.915 0.030 1 43 9 9 VAL C C 176.767 0.300 1 44 9 9 VAL CA C 61.814 0.300 1 45 9 9 VAL CB C 31.996 0.300 1 46 9 9 VAL CG1 C 21.427 0.300 2 47 9 9 VAL CG2 C 21.647 0.300 2 48 9 9 VAL N N 122.805 0.300 1 49 10 10 LEU H H 8.886 0.030 1 50 10 10 LEU HA H 4.304 0.030 1 51 10 10 LEU HB2 H 1.621 0.030 2 52 10 10 LEU HB3 H 1.425 0.030 2 53 10 10 LEU HD1 H 0.885 0.030 1 54 10 10 LEU HD2 H 0.815 0.030 1 55 10 10 LEU HG H 1.746 0.030 1 56 10 10 LEU C C 175.243 0.300 1 57 10 10 LEU CA C 55.027 0.300 1 58 10 10 LEU CB C 42.499 0.300 1 59 10 10 LEU CD1 C 25.348 0.300 2 60 10 10 LEU CD2 C 23.222 0.300 2 61 10 10 LEU CG C 26.917 0.300 1 62 10 10 LEU N N 130.812 0.300 1 63 11 11 ALA H H 8.676 0.030 1 64 11 11 ALA HA H 4.799 0.030 1 65 11 11 ALA HB H 1.450 0.030 1 66 11 11 ALA C C 177.463 0.300 1 67 11 11 ALA CA C 51.604 0.300 1 68 11 11 ALA CB C 18.637 0.300 1 69 11 11 ALA N N 128.817 0.300 1 70 12 12 LEU H H 8.721 0.030 1 71 12 12 LEU HA H 5.270 0.030 1 72 12 12 LEU HB2 H 1.984 0.030 2 73 12 12 LEU HB3 H 1.363 0.030 2 74 12 12 LEU HD1 H 0.436 0.030 1 75 12 12 LEU HD2 H 0.643 0.030 1 76 12 12 LEU HG H 1.649 0.030 1 77 12 12 LEU C C 175.736 0.300 1 78 12 12 LEU CA C 53.369 0.300 1 79 12 12 LEU CB C 42.949 0.300 1 80 12 12 LEU CD1 C 26.613 0.300 2 81 12 12 LEU CD2 C 23.117 0.300 2 82 12 12 LEU CG C 27.100 0.300 1 83 12 12 LEU N N 123.860 0.300 1 84 13 13 THR H H 9.073 0.030 1 85 13 13 THR HA H 4.630 0.030 1 86 13 13 THR HB H 4.578 0.030 1 87 13 13 THR HG2 H 1.146 0.030 1 88 13 13 THR C C 175.596 0.300 1 89 13 13 THR CA C 58.837 0.300 1 90 13 13 THR CB C 73.595 0.300 1 91 13 13 THR CG2 C 21.115 0.300 1 92 13 13 THR N N 111.111 0.300 1 93 14 14 GLU H H 8.706 0.030 1 94 14 14 GLU HA H 4.023 0.030 1 95 14 14 GLU HB2 H 2.201 0.030 2 96 14 14 GLU HB3 H 2.138 0.030 2 97 14 14 GLU HG2 H 2.476 0.030 2 98 14 14 GLU HG3 H 2.390 0.030 2 99 14 14 GLU C C 177.930 0.300 1 100 14 14 GLU CA C 59.864 0.300 1 101 14 14 GLU CB C 29.641 0.300 1 102 14 14 GLU CG C 36.697 0.300 1 103 14 14 GLU N N 120.122 0.300 1 104 15 15 ASN H H 8.112 0.030 1 105 15 15 ASN HA H 4.647 0.030 1 106 15 15 ASN HB2 H 2.721 0.030 2 107 15 15 ASN HB3 H 2.633 0.030 2 108 15 15 ASN HD21 H 7.654 0.030 2 109 15 15 ASN HD22 H 7.041 0.030 2 110 15 15 ASN C C 175.932 0.300 1 111 15 15 ASN CA C 55.347 0.300 1 112 15 15 ASN CB C 39.401 0.300 1 113 15 15 ASN N N 113.874 0.300 1 114 15 15 ASN ND2 N 113.293 0.300 1 115 16 16 ASN H H 7.672 0.030 1 116 16 16 ASN HA H 5.144 0.030 1 117 16 16 ASN HB2 H 3.158 0.030 2 118 16 16 ASN HB3 H 2.687 0.030 2 119 16 16 ASN HD21 H 7.477 0.030 2 120 16 16 ASN HD22 H 6.396 0.030 2 121 16 16 ASN C C 178.224 0.300 1 122 16 16 ASN CA C 52.824 0.300 1 123 16 16 ASN CB C 39.509 0.300 1 124 16 16 ASN N N 114.797 0.300 1 125 16 16 ASN ND2 N 106.365 0.300 1 126 17 17 PHE H H 8.478 0.030 1 127 17 17 PHE HA H 3.740 0.030 1 128 17 17 PHE HB2 H 3.133 0.030 1 129 17 17 PHE HB3 H 3.133 0.030 1 130 17 17 PHE HD1 H 6.996 0.030 1 131 17 17 PHE HD2 H 6.996 0.030 1 132 17 17 PHE HE1 H 6.968 0.030 1 133 17 17 PHE HE2 H 6.968 0.030 1 134 17 17 PHE HZ H 6.268 0.030 1 135 17 17 PHE C C 176.241 0.300 1 136 17 17 PHE CA C 64.306 0.300 1 137 17 17 PHE CB C 39.814 0.300 1 138 17 17 PHE CD1 C 131.790 0.300 1 139 17 17 PHE CD2 C 131.790 0.300 1 140 17 17 PHE CE1 C 131.378 0.300 1 141 17 17 PHE CE2 C 131.378 0.300 1 142 17 17 PHE CZ C 129.321 0.300 1 143 17 17 PHE N N 125.791 0.300 1 144 18 18 ASP H H 8.645 0.030 1 145 18 18 ASP HA H 4.256 0.030 1 146 18 18 ASP HB2 H 2.600 0.030 1 147 18 18 ASP HB3 H 2.600 0.030 1 148 18 18 ASP C C 179.158 0.300 1 149 18 18 ASP CA C 57.893 0.300 1 150 18 18 ASP CB C 40.057 0.300 1 151 18 18 ASP N N 119.292 0.300 1 152 19 19 ASP H H 8.671 0.030 1 153 19 19 ASP HA H 4.261 0.030 1 154 19 19 ASP HB2 H 2.564 0.030 2 155 19 19 ASP HB3 H 2.445 0.030 2 156 19 19 ASP C C 178.546 0.300 1 157 19 19 ASP CA C 56.712 0.300 1 158 19 19 ASP CB C 40.643 0.300 1 159 19 19 ASP N N 118.473 0.300 1 160 20 20 THR H H 7.603 0.030 1 161 20 20 THR HA H 3.838 0.030 1 162 20 20 THR HB H 3.951 0.030 1 163 20 20 THR HG2 H 0.948 0.030 1 164 20 20 THR C C 175.533 0.300 1 165 20 20 THR CA C 67.074 0.300 1 166 20 20 THR CB C 67.935 0.300 1 167 20 20 THR CG2 C 20.936 0.300 1 168 20 20 THR N N 115.238 0.300 1 169 21 21 ILE H H 7.475 0.030 1 170 21 21 ILE HA H 4.043 0.030 1 171 21 21 ILE HB H 1.388 0.030 1 172 21 21 ILE HD1 H 0.476 0.030 1 173 21 21 ILE HG12 H 1.011 0.030 1 174 21 21 ILE HG13 H 1.011 0.030 1 175 21 21 ILE HG2 H -0.311 0.030 1 176 21 21 ILE C C 178.507 0.300 1 177 21 21 ILE CA C 62.649 0.300 1 178 21 21 ILE CB C 39.147 0.300 1 179 21 21 ILE CD1 C 16.501 0.300 1 180 21 21 ILE CG1 C 26.086 0.300 1 181 21 21 ILE CG2 C 16.906 0.300 1 182 21 21 ILE N N 109.490 0.300 1 183 22 22 ALA H H 7.057 0.030 1 184 22 22 ALA HA H 3.705 0.030 1 185 22 22 ALA HB H 1.461 0.030 1 186 22 22 ALA C C 176.390 0.300 1 187 22 22 ALA CA C 55.201 0.300 1 188 22 22 ALA CB C 19.615 0.300 1 189 22 22 ALA N N 123.359 0.300 1 190 23 23 GLU H H 7.164 0.030 1 191 23 23 GLU HA H 4.689 0.030 1 192 23 23 GLU HB2 H 1.943 0.030 2 193 23 23 GLU HB3 H 1.800 0.030 2 194 23 23 GLU HG2 H 2.168 0.030 2 195 23 23 GLU HG3 H 2.135 0.030 2 196 23 23 GLU C C 176.098 0.300 1 197 23 23 GLU CA C 53.868 0.300 1 198 23 23 GLU CB C 32.951 0.300 1 199 23 23 GLU CG C 36.023 0.300 1 200 23 23 GLU N N 112.658 0.300 1 201 24 24 GLY H H 8.889 0.030 1 202 24 24 GLY HA2 H 4.056 0.030 2 203 24 24 GLY HA3 H 3.871 0.030 2 204 24 24 GLY C C 173.874 0.300 1 205 24 24 GLY CA C 45.602 0.300 1 206 24 24 GLY N N 110.664 0.300 1 207 25 25 ILE H H 8.210 0.030 1 208 25 25 ILE HA H 4.888 0.030 1 209 25 25 ILE HB H 1.533 0.030 1 210 25 25 ILE HD1 H 0.765 0.030 1 211 25 25 ILE HG12 H 0.881 0.030 2 212 25 25 ILE HG13 H 1.617 0.030 2 213 25 25 ILE HG2 H 0.743 0.030 1 214 25 25 ILE C C 174.824 0.300 1 215 25 25 ILE CA C 60.270 0.300 1 216 25 25 ILE CB C 40.808 0.300 1 217 25 25 ILE CD1 C 14.391 0.300 1 218 25 25 ILE CG1 C 28.360 0.300 1 219 25 25 ILE CG2 C 17.810 0.300 1 220 25 25 ILE N N 124.660 0.300 1 221 26 26 THR H H 8.864 0.030 1 222 26 26 THR HA H 5.270 0.030 1 223 26 26 THR HB H 3.718 0.030 1 224 26 26 THR HG2 H 0.762 0.030 1 225 26 26 THR C C 172.860 0.300 1 226 26 26 THR CA C 61.463 0.300 1 227 26 26 THR CB C 69.402 0.300 1 228 26 26 THR CG2 C 21.550 0.300 1 229 26 26 THR N N 124.248 0.300 1 230 27 27 PHE H H 9.450 0.030 1 231 27 27 PHE HA H 6.080 0.030 1 232 27 27 PHE HB2 H 3.537 0.030 2 233 27 27 PHE HB3 H 2.649 0.030 2 234 27 27 PHE HD1 H 7.227 0.030 1 235 27 27 PHE HD2 H 7.227 0.030 1 236 27 27 PHE HE1 H 7.173 0.030 1 237 27 27 PHE HE2 H 7.173 0.030 1 238 27 27 PHE HZ H 6.897 0.030 1 239 27 27 PHE C C 174.073 0.300 1 240 27 27 PHE CA C 52.112 0.300 1 241 27 27 PHE CB C 39.997 0.300 1 242 27 27 PHE CE1 C 131.454 0.300 1 243 27 27 PHE CE2 C 131.454 0.300 1 244 27 27 PHE CZ C 129.461 0.300 1 245 27 27 PHE N N 131.600 0.300 1 246 28 28 ILE H H 9.760 0.030 1 247 28 28 ILE HA H 4.418 0.030 1 248 28 28 ILE HB H 1.918 0.030 1 249 28 28 ILE HD1 H 0.283 0.030 1 250 28 28 ILE HG12 H 1.789 0.030 2 251 28 28 ILE HG13 H 0.520 0.030 2 252 28 28 ILE HG2 H -0.087 0.030 1 253 28 28 ILE C C 172.944 0.300 1 254 28 28 ILE CA C 61.814 0.300 1 255 28 28 ILE CB C 40.741 0.300 1 256 28 28 ILE CD1 C 15.445 0.300 1 257 28 28 ILE CG1 C 28.215 0.300 1 258 28 28 ILE CG2 C 17.942 0.300 1 259 28 28 ILE N N 126.326 0.300 1 260 29 29 LYS H H 7.917 0.030 1 261 29 29 LYS HA H 4.142 0.030 1 262 29 29 LYS HB2 H 0.749 0.030 2 263 29 29 LYS HB3 H -0.661 0.030 2 264 29 29 LYS HD2 H 0.887 0.030 2 265 29 29 LYS HD3 H 0.498 0.030 2 266 29 29 LYS HE2 H 2.157 0.030 2 267 29 29 LYS HE3 H 1.778 0.030 2 268 29 29 LYS HG2 H 0.492 0.030 1 269 29 29 LYS HG3 H 0.492 0.030 1 270 29 29 LYS C C 174.240 0.300 1 271 29 29 LYS CA C 54.268 0.300 1 272 29 29 LYS CB C 29.368 0.300 1 273 29 29 LYS CD C 28.617 0.300 1 274 29 29 LYS CE C 41.931 0.300 1 275 29 29 LYS CG C 23.186 0.300 1 276 29 29 LYS N N 127.815 0.300 1 277 30 30 PHE H H 9.623 0.030 1 278 30 30 PHE HA H 5.245 0.030 1 279 30 30 PHE HB2 H 3.429 0.030 2 280 30 30 PHE HB3 H 3.253 0.030 2 281 30 30 PHE HD1 H 7.552 0.030 1 282 30 30 PHE HD2 H 7.552 0.030 1 283 30 30 PHE HE1 H 7.249 0.030 1 284 30 30 PHE HE2 H 7.249 0.030 1 285 30 30 PHE HZ H 7.018 0.030 1 286 30 30 PHE C C 175.939 0.300 1 287 30 30 PHE CA C 58.179 0.300 1 288 30 30 PHE CB C 39.057 0.300 1 289 30 30 PHE CD1 C 133.149 0.300 1 290 30 30 PHE CD2 C 133.149 0.300 1 291 30 30 PHE CE1 C 130.515 0.300 1 292 30 30 PHE CE2 C 130.515 0.300 1 293 30 30 PHE CZ C 127.874 0.300 1 294 30 30 PHE N N 131.563 0.300 1 295 31 31 TYR H H 9.093 0.030 1 296 31 31 TYR HA H 5.153 0.030 1 297 31 31 TYR HB2 H 2.793 0.030 2 298 31 31 TYR HB3 H 2.306 0.030 2 299 31 31 TYR HD1 H 6.645 0.030 1 300 31 31 TYR HD2 H 6.645 0.030 1 301 31 31 TYR HE1 H 6.336 0.030 1 302 31 31 TYR HE2 H 6.336 0.030 1 303 31 31 TYR C C 170.103 0.300 1 304 31 31 TYR CA C 54.893 0.300 1 305 31 31 TYR CB C 43.473 0.300 1 306 31 31 TYR CD1 C 133.476 0.300 1 307 31 31 TYR CD2 C 133.476 0.300 1 308 31 31 TYR CE1 C 117.143 0.300 1 309 31 31 TYR CE2 C 117.143 0.300 1 310 31 31 TYR N N 121.325 0.300 1 311 32 32 ALA H H 6.856 0.030 1 312 32 32 ALA HA H 4.199 0.030 1 313 32 32 ALA HB H -0.449 0.030 1 314 32 32 ALA C C 176.725 0.300 1 315 32 32 ALA CA C 48.055 0.300 1 316 32 32 ALA CB C 19.881 0.300 1 317 32 32 ALA N N 119.346 0.300 1 318 33 33 PRO HA H 4.252 0.030 1 319 33 33 PRO HB2 H 2.415 0.030 2 320 33 33 PRO HB3 H 1.983 0.030 2 321 33 33 PRO HD2 H 3.402 0.030 2 322 33 33 PRO HD3 H 3.327 0.030 2 323 33 33 PRO HG2 H 2.049 0.030 2 324 33 33 PRO HG3 H 1.976 0.030 2 325 33 33 PRO C C 175.838 0.300 1 326 33 33 PRO CA C 64.610 0.300 1 327 33 33 PRO CB C 32.162 0.300 1 328 33 33 PRO CD C 51.637 0.300 1 329 33 33 PRO CG C 27.688 0.300 1 330 34 34 TRP H H 6.068 0.030 1 331 34 34 TRP HA H 4.533 0.030 1 332 34 34 TRP HB2 H 3.582 0.030 2 333 34 34 TRP HB3 H 3.182 0.030 2 334 34 34 TRP HD1 H 7.361 0.030 1 335 34 34 TRP HE1 H 10.198 0.030 1 336 34 34 TRP HE3 H 7.359 0.030 1 337 34 34 TRP HH2 H 7.410 0.030 1 338 34 34 TRP HZ2 H 7.509 0.030 1 339 34 34 TRP HZ3 H 7.308 0.030 1 340 34 34 TRP C C 176.214 0.300 1 341 34 34 TRP CA C 53.977 0.300 1 342 34 34 TRP CB C 29.373 0.300 1 343 34 34 TRP CD1 C 128.144 0.300 1 344 34 34 TRP CE3 C 121.116 0.300 1 345 34 34 TRP CH2 C 125.428 0.300 1 346 34 34 TRP CZ2 C 114.773 0.300 1 347 34 34 TRP CZ3 C 122.182 0.300 1 348 34 34 TRP N N 109.456 0.300 1 349 34 34 TRP NE1 N 130.649 0.300 1 350 35 35 CYS H H 6.771 0.030 1 351 35 35 CYS HA H 4.372 0.030 1 352 35 35 CYS HB2 H 2.678 0.030 2 353 35 35 CYS HB3 H 2.134 0.030 2 354 35 35 CYS C C 178.175 0.300 1 355 35 35 CYS CA C 60.250 0.300 1 356 35 35 CYS CB C 29.487 0.300 1 357 35 35 CYS N N 126.372 0.300 1 358 36 36 GLY H H 9.073 0.030 1 359 36 36 GLY HA2 H 3.998 0.030 2 360 36 36 GLY HA3 H 3.824 0.030 2 361 36 36 GLY C C 176.918 0.300 1 362 36 36 GLY CA C 47.767 0.300 1 363 36 36 GLY N N 119.478 0.300 1 364 37 37 HIS H H 9.282 0.030 1 365 37 37 HIS HA H 4.635 0.030 1 366 37 37 HIS HB2 H 3.370 0.030 2 367 37 37 HIS HB3 H 2.965 0.030 2 368 37 37 HIS HD2 H 7.287 0.030 1 369 37 37 HIS HE1 H 7.846 0.030 1 370 37 37 HIS C C 180.388 0.300 1 371 37 37 HIS CA C 59.121 0.300 1 372 37 37 HIS CB C 30.938 0.300 1 373 37 37 HIS CD2 C 119.824 0.300 1 374 37 37 HIS CE1 C 139.255 0.300 1 375 37 37 HIS N N 126.545 0.300 1 376 38 38 CYS H H 9.569 0.030 1 377 38 38 CYS HA H 3.865 0.030 1 378 38 38 CYS HB2 H 3.501 0.030 2 379 38 38 CYS HB3 H 2.750 0.030 2 380 38 38 CYS C C 178.273 0.300 1 381 38 38 CYS CA C 64.789 0.300 1 382 38 38 CYS CB C 28.509 0.300 1 383 38 38 CYS N N 127.901 0.300 1 384 39 39 LYS H H 8.511 0.030 1 385 39 39 LYS HA H 3.968 0.030 1 386 39 39 LYS HB2 H 1.934 0.030 1 387 39 39 LYS HB3 H 1.934 0.030 1 388 39 39 LYS HD2 H 1.669 0.030 1 389 39 39 LYS HD3 H 1.669 0.030 1 390 39 39 LYS HE2 H 2.961 0.030 1 391 39 39 LYS HE3 H 2.961 0.030 1 392 39 39 LYS HG2 H 1.564 0.030 2 393 39 39 LYS HG3 H 1.394 0.030 2 394 39 39 LYS C C 179.629 0.300 1 395 39 39 LYS CA C 60.233 0.300 1 396 39 39 LYS CB C 32.322 0.300 1 397 39 39 LYS CD C 29.314 0.300 1 398 39 39 LYS CE C 42.155 0.300 1 399 39 39 LYS CG C 25.260 0.300 1 400 39 39 LYS N N 123.914 0.300 1 401 40 40 THR H H 7.913 0.030 1 402 40 40 THR HA H 3.994 0.030 1 403 40 40 THR HB H 4.281 0.030 1 404 40 40 THR HG2 H 1.319 0.030 1 405 40 40 THR C C 175.591 0.300 1 406 40 40 THR CA C 65.888 0.300 1 407 40 40 THR CB C 68.852 0.300 1 408 40 40 THR CG2 C 22.074 0.300 1 409 40 40 THR N N 115.028 0.300 1 410 41 41 LEU H H 7.261 0.030 1 411 41 41 LEU HA H 4.485 0.030 1 412 41 41 LEU HB2 H 1.747 0.030 2 413 41 41 LEU HB3 H 1.677 0.030 2 414 41 41 LEU HD1 H 1.224 0.030 1 415 41 41 LEU HD2 H 0.611 0.030 1 416 41 41 LEU HG H 1.634 0.030 1 417 41 41 LEU C C 177.267 0.300 1 418 41 41 LEU CA C 55.618 0.300 1 419 41 41 LEU CB C 42.872 0.300 1 420 41 41 LEU CD1 C 23.983 0.300 2 421 41 41 LEU CD2 C 28.112 0.300 2 422 41 41 LEU CG C 27.766 0.300 1 423 41 41 LEU N N 119.518 0.300 1 424 42 42 ALA H H 7.418 0.030 1 425 42 42 ALA HA H 3.926 0.030 1 426 42 42 ALA HB H 1.528 0.030 1 427 42 42 ALA C C 176.340 0.300 1 428 42 42 ALA CA C 57.562 0.300 1 429 42 42 ALA CB C 15.557 0.300 1 430 42 42 ALA N N 120.238 0.300 1 431 43 43 PRO HA H 4.497 0.030 1 432 43 43 PRO HB2 H 2.353 0.030 2 433 43 43 PRO HB3 H 2.001 0.030 2 434 43 43 PRO HD2 H 3.971 0.030 2 435 43 43 PRO HD3 H 3.721 0.030 2 436 43 43 PRO HG2 H 2.094 0.030 1 437 43 43 PRO HG3 H 2.094 0.030 1 438 43 43 PRO C C 179.714 0.300 1 439 43 43 PRO CA C 65.834 0.300 1 440 43 43 PRO CB C 30.805 0.300 1 441 43 43 PRO CD C 50.076 0.300 1 442 43 43 PRO CG C 28.420 0.300 1 443 44 44 THR H H 7.222 0.030 1 444 44 44 THR HA H 4.053 0.030 1 445 44 44 THR HB H 4.446 0.030 1 446 44 44 THR HG2 H 1.377 0.030 1 447 44 44 THR C C 175.433 0.300 1 448 44 44 THR CA C 65.970 0.300 1 449 44 44 THR CB C 68.725 0.300 1 450 44 44 THR CG2 C 22.708 0.300 1 451 44 44 THR N N 117.872 0.300 1 452 45 45 TRP H H 8.495 0.030 1 453 45 45 TRP HA H 4.016 0.030 1 454 45 45 TRP HB2 H 3.624 0.030 2 455 45 45 TRP HB3 H 2.798 0.030 2 456 45 45 TRP HD1 H 6.903 0.030 1 457 45 45 TRP HE1 H 8.954 0.030 1 458 45 45 TRP HE3 H 7.011 0.030 1 459 45 45 TRP HH2 H 6.387 0.030 1 460 45 45 TRP HZ2 H 7.347 0.030 1 461 45 45 TRP HZ3 H 6.387 0.030 1 462 45 45 TRP C C 177.008 0.300 1 463 45 45 TRP CA C 60.027 0.300 1 464 45 45 TRP CB C 29.385 0.300 1 465 45 45 TRP CD1 C 124.355 0.300 1 466 45 45 TRP CE3 C 117.788 0.300 1 467 45 45 TRP CH2 C 122.708 0.300 1 468 45 45 TRP CZ2 C 116.356 0.300 1 469 45 45 TRP CZ3 C 122.708 0.300 1 470 45 45 TRP N N 124.419 0.300 1 471 45 45 TRP NE1 N 127.215 0.300 1 472 46 46 GLU H H 7.725 0.030 1 473 46 46 GLU HA H 3.789 0.030 1 474 46 46 GLU HB2 H 2.126 0.030 2 475 46 46 GLU HB3 H 2.055 0.030 2 476 46 46 GLU HG2 H 2.303 0.030 2 477 46 46 GLU HG3 H 2.162 0.030 2 478 46 46 GLU C C 180.764 0.300 1 479 46 46 GLU CA C 59.406 0.300 1 480 46 46 GLU CB C 29.249 0.300 1 481 46 46 GLU CG C 36.432 0.300 1 482 46 46 GLU N N 115.212 0.300 1 483 47 47 GLU H H 7.985 0.030 1 484 47 47 GLU HA H 3.851 0.030 1 485 47 47 GLU HB2 H 2.276 0.030 2 486 47 47 GLU HB3 H 2.035 0.030 2 487 47 47 GLU HG2 H 2.388 0.030 2 488 47 47 GLU HG3 H 2.270 0.030 2 489 47 47 GLU C C 180.002 0.300 1 490 47 47 GLU CA C 59.822 0.300 1 491 47 47 GLU CB C 29.361 0.300 1 492 47 47 GLU CG C 36.471 0.300 1 493 47 47 GLU N N 121.432 0.300 1 494 48 48 LEU H H 8.356 0.030 1 495 48 48 LEU HA H 3.775 0.030 1 496 48 48 LEU HB2 H 1.925 0.030 2 497 48 48 LEU HB3 H 1.123 0.030 2 498 48 48 LEU HD1 H 0.992 0.030 1 499 48 48 LEU HD2 H 0.313 0.030 1 500 48 48 LEU HG H 1.434 0.030 1 501 48 48 LEU C C 177.739 0.300 1 502 48 48 LEU CA C 57.888 0.300 1 503 48 48 LEU CB C 40.880 0.300 1 504 48 48 LEU CD1 C 22.929 0.300 2 505 48 48 LEU CD2 C 27.550 0.300 2 506 48 48 LEU CG C 26.724 0.300 1 507 48 48 LEU N N 122.651 0.300 1 508 49 49 SER H H 7.245 0.030 1 509 49 49 SER HA H 4.001 0.030 1 510 49 49 SER HB2 H 3.511 0.030 2 511 49 49 SER HB3 H 3.788 0.030 2 512 49 49 SER C C 174.318 0.300 1 513 49 49 SER CA C 61.008 0.300 1 514 49 49 SER CB C 63.499 0.300 1 515 49 49 SER N N 111.137 0.300 1 516 50 50 LYS H H 7.256 0.030 1 517 50 50 LYS HA H 4.417 0.030 1 518 50 50 LYS HB2 H 2.056 0.030 2 519 50 50 LYS HB3 H 1.668 0.030 2 520 50 50 LYS HD2 H 1.647 0.030 2 521 50 50 LYS HD3 H 1.554 0.030 2 522 50 50 LYS HE2 H 2.865 0.030 1 523 50 50 LYS HE3 H 2.865 0.030 1 524 50 50 LYS HG2 H 1.478 0.030 2 525 50 50 LYS HG3 H 1.366 0.030 2 526 50 50 LYS C C 177.066 0.300 1 527 50 50 LYS CA C 55.855 0.300 1 528 50 50 LYS CB C 33.215 0.300 1 529 50 50 LYS CD C 29.285 0.300 1 530 50 50 LYS CE C 42.434 0.300 1 531 50 50 LYS CG C 25.296 0.300 1 532 50 50 LYS N N 120.314 0.300 1 533 51 51 LYS H H 7.288 0.030 1 534 51 51 LYS HA H 4.015 0.030 1 535 51 51 LYS HB2 H 1.666 0.030 2 536 51 51 LYS HB3 H 1.117 0.030 2 537 51 51 LYS HD2 H 1.351 0.030 2 538 51 51 LYS HD3 H 1.195 0.030 2 539 51 51 LYS HE2 H 2.261 0.030 2 540 51 51 LYS HE3 H 2.185 0.030 2 541 51 51 LYS HG2 H 1.553 0.030 2 542 51 51 LYS HG3 H 0.960 0.030 2 543 51 51 LYS C C 175.166 0.300 1 544 51 51 LYS CA C 54.692 0.300 1 545 51 51 LYS CB C 31.990 0.300 1 546 51 51 LYS CD C 27.658 0.300 1 547 51 51 LYS CE C 41.146 0.300 1 548 51 51 LYS CG C 24.477 0.300 1 549 51 51 LYS N N 119.897 0.300 1 550 52 52 GLU H H 7.992 0.030 1 551 52 52 GLU HA H 4.346 0.030 1 552 52 52 GLU HB2 H 1.931 0.030 2 553 52 52 GLU HB3 H 1.848 0.030 2 554 52 52 GLU HG2 H 2.292 0.030 2 555 52 52 GLU HG3 H 2.163 0.030 2 556 52 52 GLU C C 176.459 0.300 1 557 52 52 GLU CA C 55.601 0.300 1 558 52 52 GLU CB C 31.028 0.300 1 559 52 52 GLU CG C 36.444 0.300 1 560 52 52 GLU N N 117.548 0.300 1 561 53 53 PHE H H 9.106 0.030 1 562 53 53 PHE HA H 4.772 0.030 1 563 53 53 PHE HB2 H 2.994 0.030 2 564 53 53 PHE HB3 H 2.673 0.030 2 565 53 53 PHE HD1 H 6.990 0.030 1 566 53 53 PHE HD2 H 6.990 0.030 1 567 53 53 PHE HE1 H 7.173 0.030 1 568 53 53 PHE HE2 H 7.173 0.030 1 569 53 53 PHE HZ H 7.016 0.030 1 570 53 53 PHE C C 172.063 0.300 1 571 53 53 PHE CA C 55.633 0.300 1 572 53 53 PHE CB C 39.839 0.300 1 573 53 53 PHE CD1 C 132.181 0.300 1 574 53 53 PHE CD2 C 132.181 0.300 1 575 53 53 PHE CE1 C 131.498 0.300 1 576 53 53 PHE CE2 C 131.498 0.300 1 577 53 53 PHE CZ C 128.744 0.300 1 578 53 53 PHE N N 123.088 0.300 1 579 54 54 PRO HA H 4.291 0.030 1 580 54 54 PRO HB2 H 2.264 0.030 2 581 54 54 PRO HB3 H 1.898 0.030 2 582 54 54 PRO HD2 H 3.618 0.030 2 583 54 54 PRO HD3 H 3.551 0.030 2 584 54 54 PRO HG2 H 2.083 0.030 2 585 54 54 PRO HG3 H 1.928 0.030 2 586 54 54 PRO C C 177.429 0.300 1 587 54 54 PRO CA C 63.970 0.300 1 588 54 54 PRO CB C 31.583 0.300 1 589 54 54 PRO CD C 50.743 0.300 1 590 54 54 PRO CG C 27.724 0.300 1 591 55 55 GLY H H 8.648 0.030 1 592 55 55 GLY HA2 H 4.120 0.030 2 593 55 55 GLY HA3 H 3.661 0.030 2 594 55 55 GLY C C 173.891 0.300 1 595 55 55 GLY CA C 45.386 0.300 1 596 55 55 GLY N N 110.894 0.300 1 597 56 56 LEU H H 7.869 0.030 1 598 56 56 LEU HA H 4.637 0.030 1 599 56 56 LEU HB2 H 1.579 0.030 2 600 56 56 LEU HB3 H 1.200 0.030 2 601 56 56 LEU HD1 H 0.680 0.030 1 602 56 56 LEU HD2 H 0.684 0.030 1 603 56 56 LEU HG H 1.395 0.030 1 604 56 56 LEU C C 175.561 0.300 1 605 56 56 LEU CA C 53.486 0.300 1 606 56 56 LEU CB C 44.125 0.300 1 607 56 56 LEU CD1 C 26.358 0.300 2 608 56 56 LEU CD2 C 23.996 0.300 2 609 56 56 LEU CG C 26.742 0.300 1 610 56 56 LEU N N 120.734 0.300 1 611 57 57 ALA H H 8.317 0.030 1 612 57 57 ALA HA H 4.508 0.030 1 613 57 57 ALA HB H 1.351 0.030 1 614 57 57 ALA C C 178.097 0.300 1 615 57 57 ALA CA C 51.778 0.300 1 616 57 57 ALA CB C 20.049 0.300 1 617 57 57 ALA N N 124.515 0.300 1 618 58 58 GLY H H 8.407 0.030 1 619 58 58 GLY HA2 H 3.822 0.030 1 620 58 58 GLY HA3 H 3.822 0.030 1 621 58 58 GLY C C 174.825 0.300 1 622 58 58 GLY CA C 47.229 0.300 1 623 58 58 GLY N N 108.573 0.300 1 624 59 59 VAL H H 8.169 0.030 1 625 59 59 VAL HA H 3.982 0.030 1 626 59 59 VAL HB H 1.556 0.030 1 627 59 59 VAL HG1 H -0.143 0.030 1 628 59 59 VAL HG2 H 0.408 0.030 1 629 59 59 VAL C C 176.027 0.300 1 630 59 59 VAL CA C 63.613 0.300 1 631 59 59 VAL CB C 31.746 0.300 1 632 59 59 VAL CG1 C 20.644 0.300 2 633 59 59 VAL CG2 C 22.646 0.300 2 634 59 59 VAL N N 121.325 0.300 1 635 60 60 LYS H H 8.795 0.030 1 636 60 60 LYS HA H 4.468 0.030 1 637 60 60 LYS HB2 H 1.853 0.030 2 638 60 60 LYS HB3 H 1.429 0.030 2 639 60 60 LYS HD2 H 1.769 0.030 2 640 60 60 LYS HD3 H 1.279 0.030 2 641 60 60 LYS HE2 H 3.195 0.030 2 642 60 60 LYS HE3 H 2.970 0.030 2 643 60 60 LYS HG2 H 1.594 0.030 2 644 60 60 LYS HG3 H 1.291 0.030 2 645 60 60 LYS C C 173.349 0.300 1 646 60 60 LYS CA C 55.346 0.300 1 647 60 60 LYS CB C 34.585 0.300 1 648 60 60 LYS CD C 28.352 0.300 1 649 60 60 LYS CE C 41.010 0.300 1 650 60 60 LYS CG C 24.100 0.300 1 651 60 60 LYS N N 128.973 0.300 1 652 61 61 ILE H H 9.111 0.030 1 653 61 61 ILE HA H 4.759 0.030 1 654 61 61 ILE HB H 1.784 0.030 1 655 61 61 ILE HD1 H 0.570 0.030 1 656 61 61 ILE HG12 H 1.628 0.030 2 657 61 61 ILE HG13 H 0.808 0.030 2 658 61 61 ILE HG2 H 0.175 0.030 1 659 61 61 ILE C C 175.277 0.300 1 660 61 61 ILE CA C 58.131 0.300 1 661 61 61 ILE CB C 35.756 0.300 1 662 61 61 ILE CD1 C 9.730 0.300 1 663 61 61 ILE CG1 C 26.874 0.300 1 664 61 61 ILE CG2 C 16.888 0.300 1 665 61 61 ILE N N 124.975 0.300 1 666 62 62 ALA H H 9.147 0.030 1 667 62 62 ALA HA H 5.763 0.030 1 668 62 62 ALA HB H 1.255 0.030 1 669 62 62 ALA C C 176.985 0.300 1 670 62 62 ALA CA C 50.701 0.300 1 671 62 62 ALA CB C 25.560 0.300 1 672 62 62 ALA N N 128.091 0.300 1 673 63 63 GLU H H 9.212 0.030 1 674 63 63 GLU HA H 5.208 0.030 1 675 63 63 GLU HB2 H 2.018 0.030 2 676 63 63 GLU HB3 H 2.186 0.030 2 677 63 63 GLU HG2 H 2.361 0.030 2 678 63 63 GLU HG3 H 1.707 0.030 2 679 63 63 GLU C C 172.497 0.300 1 680 63 63 GLU CA C 54.768 0.300 1 681 63 63 GLU CB C 33.768 0.300 1 682 63 63 GLU CG C 33.773 0.300 1 683 63 63 GLU N N 119.303 0.300 1 684 64 64 VAL H H 8.371 0.030 1 685 64 64 VAL HA H 4.244 0.030 1 686 64 64 VAL HB H 1.350 0.030 1 687 64 64 VAL HG1 H 0.685 0.030 1 688 64 64 VAL HG2 H 0.673 0.030 1 689 64 64 VAL C C 172.545 0.300 1 690 64 64 VAL CA C 61.149 0.300 1 691 64 64 VAL CB C 36.726 0.300 1 692 64 64 VAL CG1 C 22.074 0.300 2 693 64 64 VAL CG2 C 22.557 0.300 2 694 64 64 VAL N N 119.499 0.300 1 695 65 65 ASP H H 8.618 0.030 1 696 65 65 ASP HA H 3.213 0.030 1 697 65 65 ASP HB2 H 2.786 0.030 2 698 65 65 ASP HB3 H 2.410 0.030 2 699 65 65 ASP C C 177.223 0.300 1 700 65 65 ASP CA C 51.545 0.300 1 701 65 65 ASP CB C 39.432 0.300 1 702 65 65 ASP N N 126.202 0.300 1 703 66 66 CYS H H 8.850 0.030 1 704 66 66 CYS HA H 4.597 0.030 1 705 66 66 CYS HB2 H 2.424 0.030 2 706 66 66 CYS HB3 H 3.357 0.030 2 707 66 66 CYS C C 176.254 0.300 1 708 66 66 CYS CA C 54.605 0.300 1 709 66 66 CYS CB C 38.968 0.300 1 710 66 66 CYS N N 124.365 0.300 1 711 67 67 THR H H 8.871 0.030 1 712 67 67 THR HA H 4.312 0.030 1 713 67 67 THR HB H 4.326 0.030 1 714 67 67 THR HG2 H 1.268 0.030 1 715 67 67 THR C C 174.767 0.300 1 716 67 67 THR CA C 63.645 0.300 1 717 67 67 THR CB C 68.440 0.300 1 718 67 67 THR CG2 C 23.412 0.300 1 719 67 67 THR N N 112.082 0.300 1 720 68 68 ALA H H 6.867 0.030 1 721 68 68 ALA HA H 4.540 0.030 1 722 68 68 ALA HB H 1.458 0.030 1 723 68 68 ALA C C 178.284 0.300 1 724 68 68 ALA CA C 52.791 0.300 1 725 68 68 ALA CB C 21.427 0.300 1 726 68 68 ALA N N 124.929 0.300 1 727 69 69 GLU H H 8.354 0.030 1 728 69 69 GLU HA H 4.894 0.030 1 729 69 69 GLU HB2 H 2.061 0.030 2 730 69 69 GLU HB3 H 1.740 0.030 2 731 69 69 GLU HG2 H 2.539 0.030 2 732 69 69 GLU HG3 H 2.425 0.030 2 733 69 69 GLU C C 176.727 0.300 1 734 69 69 GLU CA C 52.726 0.300 1 735 69 69 GLU CB C 26.922 0.300 1 736 69 69 GLU CG C 34.608 0.300 1 737 69 69 GLU N N 120.187 0.300 1 738 70 70 ARG H H 7.410 0.030 1 739 70 70 ARG HA H 3.953 0.030 1 740 70 70 ARG HB2 H 1.810 0.030 1 741 70 70 ARG HB3 H 1.810 0.030 1 742 70 70 ARG HD2 H 3.221 0.030 1 743 70 70 ARG HD3 H 3.221 0.030 1 744 70 70 ARG HG2 H 1.672 0.030 2 745 70 70 ARG HG3 H 1.592 0.030 2 746 70 70 ARG C C 179.627 0.300 1 747 70 70 ARG CA C 59.605 0.300 1 748 70 70 ARG CB C 30.054 0.300 1 749 70 70 ARG CD C 43.317 0.300 1 750 70 70 ARG CG C 27.156 0.300 1 751 70 70 ARG N N 119.196 0.300 1 752 71 71 ASN H H 8.740 0.030 1 753 71 71 ASN HA H 4.441 0.030 1 754 71 71 ASN HB2 H 2.806 0.030 2 755 71 71 ASN HB3 H 2.736 0.030 2 756 71 71 ASN HD21 H 8.260 0.030 2 757 71 71 ASN HD22 H 6.930 0.030 2 758 71 71 ASN C C 178.468 0.300 1 759 71 71 ASN CA C 56.165 0.300 1 760 71 71 ASN CB C 37.413 0.300 1 761 71 71 ASN N N 117.008 0.300 1 762 71 71 ASN ND2 N 114.759 0.300 1 763 72 72 ILE H H 7.749 0.030 1 764 72 72 ILE HA H 3.530 0.030 1 765 72 72 ILE HB H 1.732 0.030 1 766 72 72 ILE HD1 H 0.537 0.030 1 767 72 72 ILE HG12 H 1.588 0.030 2 768 72 72 ILE HG13 H 0.768 0.030 2 769 72 72 ILE HG2 H 0.424 0.030 1 770 72 72 ILE C C 177.414 0.300 1 771 72 72 ILE CA C 64.983 0.300 1 772 72 72 ILE CB C 37.680 0.300 1 773 72 72 ILE CD1 C 12.242 0.300 1 774 72 72 ILE CG1 C 28.111 0.300 1 775 72 72 ILE CG2 C 17.815 0.300 1 776 72 72 ILE N N 120.734 0.300 1 777 73 73 CYS H H 7.474 0.030 1 778 73 73 CYS HA H 4.280 0.030 1 779 73 73 CYS HB2 H 3.780 0.030 2 780 73 73 CYS HB3 H 3.041 0.030 2 781 73 73 CYS C C 175.828 0.300 1 782 73 73 CYS CA C 61.826 0.300 1 783 73 73 CYS CB C 43.285 0.300 1 784 73 73 CYS N N 114.543 0.300 1 785 74 74 SER H H 8.348 0.030 1 786 74 74 SER HA H 4.292 0.030 1 787 74 74 SER HB2 H 3.906 0.030 1 788 74 74 SER HB3 H 3.906 0.030 1 789 74 74 SER C C 178.073 0.300 1 790 74 74 SER CA C 61.199 0.300 1 791 74 74 SER CB C 62.666 0.300 1 792 74 74 SER N N 114.662 0.300 1 793 75 75 LYS H H 7.803 0.030 1 794 75 75 LYS HA H 3.791 0.030 1 795 75 75 LYS HB2 H 1.717 0.030 2 796 75 75 LYS HB3 H 1.594 0.030 2 797 75 75 LYS HD2 H 1.454 0.030 2 798 75 75 LYS HD3 H 1.391 0.030 2 799 75 75 LYS HE2 H 2.789 0.030 1 800 75 75 LYS HE3 H 2.789 0.030 1 801 75 75 LYS HG2 H 0.974 0.030 2 802 75 75 LYS HG3 H 0.396 0.030 2 803 75 75 LYS C C 177.711 0.300 1 804 75 75 LYS CA C 59.481 0.300 1 805 75 75 LYS CB C 31.737 0.300 1 806 75 75 LYS CD C 29.806 0.300 1 807 75 75 LYS CE C 42.086 0.300 1 808 75 75 LYS CG C 24.674 0.300 1 809 75 75 LYS N N 124.756 0.300 1 810 76 76 TYR H H 6.852 0.030 1 811 76 76 TYR HA H 4.495 0.030 1 812 76 76 TYR HB2 H 3.240 0.030 2 813 76 76 TYR HB3 H 2.020 0.030 2 814 76 76 TYR HD1 H 7.281 0.030 1 815 76 76 TYR HD2 H 7.281 0.030 1 816 76 76 TYR HE1 H 6.831 0.030 1 817 76 76 TYR HE2 H 6.831 0.030 1 818 76 76 TYR C C 173.203 0.300 1 819 76 76 TYR CA C 58.794 0.300 1 820 76 76 TYR CB C 37.262 0.300 1 821 76 76 TYR CD1 C 132.925 0.300 1 822 76 76 TYR CD2 C 132.925 0.300 1 823 76 76 TYR CE1 C 118.328 0.300 1 824 76 76 TYR CE2 C 118.328 0.300 1 825 76 76 TYR N N 113.643 0.300 1 826 77 77 SER H H 7.695 0.030 1 827 77 77 SER HA H 3.855 0.030 1 828 77 77 SER HB2 H 3.953 0.030 2 829 77 77 SER HB3 H 3.866 0.030 2 830 77 77 SER C C 173.624 0.300 1 831 77 77 SER CA C 58.233 0.300 1 832 77 77 SER CB C 61.024 0.300 1 833 77 77 SER N N 112.106 0.300 1 834 78 78 VAL H H 7.879 0.030 1 835 78 78 VAL HA H 3.669 0.030 1 836 78 78 VAL HB H 1.890 0.030 1 837 78 78 VAL HG1 H 0.927 0.030 1 838 78 78 VAL HG2 H 0.400 0.030 1 839 78 78 VAL C C 176.937 0.300 1 840 78 78 VAL CA C 63.857 0.300 1 841 78 78 VAL CB C 30.842 0.300 1 842 78 78 VAL CG1 C 22.038 0.300 2 843 78 78 VAL CG2 C 21.126 0.300 2 844 78 78 VAL N N 119.048 0.300 1 845 79 79 ARG H H 8.911 0.030 1 846 79 79 ARG HA H 4.318 0.030 1 847 79 79 ARG HB2 H 1.816 0.030 2 848 79 79 ARG HB3 H 1.564 0.030 2 849 79 79 ARG HD2 H 3.085 0.030 1 850 79 79 ARG HD3 H 3.085 0.030 1 851 79 79 ARG HG2 H 1.485 0.030 1 852 79 79 ARG HG3 H 1.485 0.030 1 853 79 79 ARG C C 174.834 0.300 1 854 79 79 ARG CA C 55.483 0.300 1 855 79 79 ARG CB C 31.496 0.300 1 856 79 79 ARG CD C 43.155 0.300 1 857 79 79 ARG CG C 26.950 0.300 1 858 79 79 ARG N N 129.563 0.300 1 859 80 80 GLY H H 7.131 0.030 1 860 80 80 GLY HA2 H 3.553 0.030 2 861 80 80 GLY HA3 H 3.401 0.030 2 862 80 80 GLY C C 171.062 0.300 1 863 80 80 GLY CA C 43.710 0.300 1 864 80 80 GLY N N 107.371 0.300 1 865 81 81 TYR H H 8.206 0.030 1 866 81 81 TYR HA H 5.046 0.030 1 867 81 81 TYR HB2 H 2.883 0.030 2 868 81 81 TYR HB3 H 2.825 0.030 2 869 81 81 TYR HD1 H 6.705 0.030 1 870 81 81 TYR HD2 H 6.705 0.030 1 871 81 81 TYR HE1 H 6.663 0.030 1 872 81 81 TYR HE2 H 6.663 0.030 1 873 81 81 TYR C C 173.178 0.300 1 874 81 81 TYR CA C 53.571 0.300 1 875 81 81 TYR CB C 41.029 0.300 1 876 81 81 TYR CD1 C 133.045 0.300 1 877 81 81 TYR CD2 C 133.045 0.300 1 878 81 81 TYR CE1 C 117.774 0.300 1 879 81 81 TYR CE2 C 117.774 0.300 1 880 81 81 TYR N N 117.456 0.300 1 881 82 82 PRO HA H 5.172 0.030 1 882 82 82 PRO HB2 H 2.395 0.030 2 883 82 82 PRO HB3 H 1.564 0.030 2 884 82 82 PRO HD2 H 3.723 0.030 2 885 82 82 PRO HD3 H 3.337 0.030 2 886 82 82 PRO HG2 H 1.827 0.030 2 887 82 82 PRO HG3 H 1.740 0.030 2 888 82 82 PRO C C 176.847 0.300 1 889 82 82 PRO CA C 62.865 0.300 1 890 82 82 PRO CB C 33.883 0.300 1 891 82 82 PRO CD C 49.545 0.300 1 892 82 82 PRO CG C 24.463 0.300 1 893 83 83 THR H H 8.722 0.030 1 894 83 83 THR HA H 4.559 0.030 1 895 83 83 THR HB H 4.024 0.030 1 896 83 83 THR HG2 H 1.186 0.030 1 897 83 83 THR C C 172.366 0.300 1 898 83 83 THR CA C 63.661 0.300 1 899 83 83 THR CB C 71.808 0.300 1 900 83 83 THR CG2 C 20.600 0.300 1 901 83 83 THR N N 117.989 0.300 1 902 84 84 LEU H H 9.622 0.030 1 903 84 84 LEU HA H 5.555 0.030 1 904 84 84 LEU HB2 H 2.348 0.030 2 905 84 84 LEU HB3 H 1.347 0.030 2 906 84 84 LEU HD1 H 0.880 0.030 1 907 84 84 LEU HD2 H 0.298 0.030 1 908 84 84 LEU HG H 1.521 0.030 1 909 84 84 LEU C C 175.419 0.300 1 910 84 84 LEU CA C 53.060 0.300 1 911 84 84 LEU CB C 41.738 0.300 1 912 84 84 LEU CD1 C 26.042 0.300 2 913 84 84 LEU CD2 C 24.381 0.300 2 914 84 84 LEU CG C 27.261 0.300 1 915 84 84 LEU N N 130.779 0.300 1 916 85 85 LEU H H 8.919 0.030 1 917 85 85 LEU HA H 5.440 0.030 1 918 85 85 LEU HB2 H 2.310 0.030 2 919 85 85 LEU HB3 H 1.293 0.030 2 920 85 85 LEU HD1 H 0.736 0.030 1 921 85 85 LEU HD2 H 0.885 0.030 1 922 85 85 LEU HG H 1.719 0.030 1 923 85 85 LEU C C 174.689 0.300 1 924 85 85 LEU CA C 53.587 0.300 1 925 85 85 LEU CB C 47.064 0.300 1 926 85 85 LEU CD1 C 24.815 0.300 2 927 85 85 LEU CD2 C 23.498 0.300 2 928 85 85 LEU CG C 26.969 0.300 1 929 85 85 LEU N N 121.205 0.300 1 930 86 86 LEU H H 9.154 0.030 1 931 86 86 LEU HA H 5.500 0.030 1 932 86 86 LEU HB2 H 2.013 0.030 2 933 86 86 LEU HB3 H 1.368 0.030 2 934 86 86 LEU HD1 H 0.541 0.030 1 935 86 86 LEU HD2 H 0.450 0.030 1 936 86 86 LEU HG H 1.410 0.030 1 937 86 86 LEU C C 174.424 0.300 1 938 86 86 LEU CA C 54.059 0.300 1 939 86 86 LEU CB C 45.543 0.300 1 940 86 86 LEU CD1 C 24.743 0.300 2 941 86 86 LEU CD2 C 25.665 0.300 2 942 86 86 LEU CG C 27.551 0.300 1 943 86 86 LEU N N 125.698 0.300 1 944 87 87 PHE H H 9.741 0.030 1 945 87 87 PHE HA H 5.338 0.030 1 946 87 87 PHE HB2 H 3.102 0.030 2 947 87 87 PHE HB3 H 2.596 0.030 2 948 87 87 PHE HD1 H 6.954 0.030 1 949 87 87 PHE HD2 H 6.954 0.030 1 950 87 87 PHE HE1 H 7.144 0.030 1 951 87 87 PHE HE2 H 7.144 0.030 1 952 87 87 PHE HZ H 6.161 0.030 1 953 87 87 PHE C C 174.514 0.300 1 954 87 87 PHE CA C 56.452 0.300 1 955 87 87 PHE CB C 42.948 0.300 1 956 87 87 PHE CD1 C 131.815 0.300 1 957 87 87 PHE CD2 C 131.815 0.300 1 958 87 87 PHE CE1 C 131.215 0.300 1 959 87 87 PHE CE2 C 131.215 0.300 1 960 87 87 PHE CZ C 128.255 0.300 1 961 87 87 PHE N N 127.193 0.300 1 962 88 88 ARG H H 9.056 0.030 1 963 88 88 ARG HA H 5.248 0.030 1 964 88 88 ARG HB2 H 1.722 0.030 2 965 88 88 ARG HB3 H 1.487 0.030 2 966 88 88 ARG HD2 H 3.096 0.030 2 967 88 88 ARG HD3 H 3.056 0.030 2 968 88 88 ARG HG2 H 1.488 0.030 2 969 88 88 ARG HG3 H 1.430 0.030 2 970 88 88 ARG C C 178.511 0.300 1 971 88 88 ARG CA C 55.319 0.300 1 972 88 88 ARG CB C 34.264 0.300 1 973 88 88 ARG CD C 44.130 0.300 1 974 88 88 ARG CG C 27.116 0.300 1 975 88 88 ARG N N 118.849 0.300 1 976 89 89 GLY H H 8.916 0.030 1 977 89 89 GLY HA2 H 3.966 0.030 2 978 89 89 GLY HA3 H 3.838 0.030 2 979 89 89 GLY C C 175.654 0.300 1 980 89 89 GLY CA C 48.370 0.300 1 981 89 89 GLY N N 115.932 0.300 1 982 90 90 GLY H H 7.720 0.030 1 983 90 90 GLY HA2 H 4.327 0.030 2 984 90 90 GLY HA3 H 3.303 0.030 2 985 90 90 GLY C C 173.242 0.300 1 986 90 90 GLY CA C 45.347 0.300 1 987 90 90 GLY N N 102.203 0.300 1 988 91 91 LYS H H 7.726 0.030 1 989 91 91 LYS HA H 4.867 0.030 1 990 91 91 LYS HB2 H 1.857 0.030 2 991 91 91 LYS HB3 H 1.800 0.030 2 992 91 91 LYS HD2 H 1.723 0.030 1 993 91 91 LYS HD3 H 1.723 0.030 1 994 91 91 LYS HE2 H 3.045 0.030 1 995 91 91 LYS HE3 H 3.045 0.030 1 996 91 91 LYS HG2 H 1.454 0.030 1 997 91 91 LYS HG3 H 1.454 0.030 1 998 91 91 LYS C C 174.898 0.300 1 999 91 91 LYS CA C 54.500 0.300 1 1000 91 91 LYS CB C 35.599 0.300 1 1001 91 91 LYS CD C 29.138 0.300 1 1002 91 91 LYS CE C 42.292 0.300 1 1003 91 91 LYS CG C 24.507 0.300 1 1004 91 91 LYS N N 118.995 0.300 1 1005 92 92 LYS H H 8.927 0.030 1 1006 92 92 LYS HA H 3.188 0.030 1 1007 92 92 LYS HB2 H 1.719 0.030 2 1008 92 92 LYS HB3 H 1.367 0.030 2 1009 92 92 LYS HD2 H 1.628 0.030 2 1010 92 92 LYS HD3 H 1.539 0.030 2 1011 92 92 LYS HE2 H 2.829 0.030 1 1012 92 92 LYS HE3 H 2.829 0.030 1 1013 92 92 LYS HG2 H 0.878 0.030 2 1014 92 92 LYS HG3 H 0.774 0.030 2 1015 92 92 LYS C C 176.321 0.300 1 1016 92 92 LYS CA C 57.406 0.300 1 1017 92 92 LYS CB C 31.788 0.300 1 1018 92 92 LYS CD C 29.787 0.300 1 1019 92 92 LYS CE C 41.626 0.300 1 1020 92 92 LYS CG C 24.514 0.300 1 1021 92 92 LYS N N 125.097 0.300 1 1022 93 93 VAL H H 9.293 0.030 1 1023 93 93 VAL HA H 4.278 0.030 1 1024 93 93 VAL HB H 1.918 0.030 1 1025 93 93 VAL HG1 H 0.910 0.030 1 1026 93 93 VAL HG2 H 0.807 0.030 1 1027 93 93 VAL C C 176.206 0.300 1 1028 93 93 VAL CA C 63.359 0.300 1 1029 93 93 VAL CB C 33.539 0.300 1 1030 93 93 VAL CG1 C 21.507 0.300 2 1031 93 93 VAL CG2 C 21.533 0.300 2 1032 93 93 VAL N N 126.444 0.300 1 1033 94 94 SER H H 7.597 0.030 1 1034 94 94 SER HA H 4.657 0.030 1 1035 94 94 SER HB2 H 3.935 0.030 2 1036 94 94 SER HB3 H 3.826 0.030 2 1037 94 94 SER C C 171.864 0.300 1 1038 94 94 SER CA C 57.867 0.300 1 1039 94 94 SER CB C 65.075 0.300 1 1040 94 94 SER N N 110.542 0.300 1 1041 95 95 GLU H H 8.577 0.030 1 1042 95 95 GLU HA H 5.154 0.030 1 1043 95 95 GLU HB2 H 1.885 0.030 2 1044 95 95 GLU HB3 H 1.835 0.030 2 1045 95 95 GLU HG2 H 2.340 0.030 2 1046 95 95 GLU HG3 H 1.969 0.030 2 1047 95 95 GLU C C 175.550 0.300 1 1048 95 95 GLU CA C 54.232 0.300 1 1049 95 95 GLU CB C 32.484 0.300 1 1050 95 95 GLU CG C 35.545 0.300 1 1051 95 95 GLU N N 122.177 0.300 1 1052 96 96 HIS H H 8.493 0.030 1 1053 96 96 HIS HA H 4.386 0.030 1 1054 96 96 HIS HB2 H 2.748 0.030 2 1055 96 96 HIS HB3 H 1.451 0.030 2 1056 96 96 HIS HD2 H 6.406 0.030 1 1057 96 96 HIS HE1 H 7.683 0.030 1 1058 96 96 HIS C C 175.306 0.300 1 1059 96 96 HIS CA C 56.252 0.300 1 1060 96 96 HIS CB C 31.347 0.300 1 1061 96 96 HIS CD2 C 117.651 0.300 1 1062 96 96 HIS CE1 C 138.621 0.300 1 1063 96 96 HIS N N 124.706 0.300 1 1064 97 97 SER H H 8.315 0.030 1 1065 97 97 SER HA H 4.539 0.030 1 1066 97 97 SER HB2 H 3.793 0.030 2 1067 97 97 SER HB3 H 3.712 0.030 2 1068 97 97 SER C C 173.558 0.300 1 1069 97 97 SER CA C 57.205 0.300 1 1070 97 97 SER CB C 63.922 0.300 1 1071 98 98 GLY H H 5.741 0.030 1 1072 98 98 GLY HA2 H 4.179 0.030 2 1073 98 98 GLY HA3 H 3.679 0.030 2 1074 98 98 GLY C C 174.069 0.300 1 1075 98 98 GLY CA C 44.082 0.300 1 1076 98 98 GLY N N 106.228 0.300 1 1077 99 99 GLY H H 8.742 0.030 1 1078 99 99 GLY HA2 H 4.015 0.030 2 1079 99 99 GLY HA3 H 3.893 0.030 2 1080 99 99 GLY C C 174.278 0.300 1 1081 99 99 GLY CA C 46.183 0.300 1 1082 99 99 GLY N N 108.301 0.300 1 1083 100 100 ARG H H 8.755 0.030 1 1084 100 100 ARG HA H 4.491 0.030 1 1085 100 100 ARG HB2 H 2.325 0.030 2 1086 100 100 ARG HB3 H 1.665 0.030 2 1087 100 100 ARG HD2 H 3.227 0.030 2 1088 100 100 ARG HD3 H 3.175 0.030 2 1089 100 100 ARG HE H 7.615 0.030 1 1090 100 100 ARG HG2 H 1.841 0.030 2 1091 100 100 ARG HG3 H 1.511 0.030 2 1092 100 100 ARG C C 174.749 0.300 1 1093 100 100 ARG CA C 55.812 0.300 1 1094 100 100 ARG CB C 30.248 0.300 1 1095 100 100 ARG CD C 44.422 0.300 1 1096 100 100 ARG CG C 29.361 0.300 1 1097 100 100 ARG N N 120.430 0.300 1 1098 100 100 ARG NE N 84.845 0.300 1 1099 101 101 ASP H H 8.208 0.030 1 1100 101 101 ASP HA H 4.669 0.030 1 1101 101 101 ASP HB2 H 2.859 0.030 2 1102 101 101 ASP HB3 H 2.697 0.030 2 1103 101 101 ASP C C 175.343 0.300 1 1104 101 101 ASP CA C 52.574 0.300 1 1105 101 101 ASP CB C 41.738 0.300 1 1106 101 101 ASP N N 116.013 0.300 1 1107 102 102 LEU H H 8.860 0.030 1 1108 102 102 LEU HA H 3.771 0.030 1 1109 102 102 LEU HB2 H 1.879 0.030 2 1110 102 102 LEU HB3 H 1.613 0.030 2 1111 102 102 LEU HD1 H 0.873 0.030 1 1112 102 102 LEU HD2 H 0.885 0.030 1 1113 102 102 LEU HG H 1.538 0.030 1 1114 102 102 LEU C C 177.680 0.300 1 1115 102 102 LEU CA C 58.911 0.300 1 1116 102 102 LEU CB C 42.272 0.300 1 1117 102 102 LEU CD1 C 23.332 0.300 2 1118 102 102 LEU CD2 C 26.395 0.300 2 1119 102 102 LEU CG C 26.733 0.300 1 1120 102 102 LEU N N 121.608 0.300 1 1121 103 103 ASP H H 8.216 0.030 1 1122 103 103 ASP HA H 4.455 0.030 1 1123 103 103 ASP HB2 H 2.711 0.030 2 1124 103 103 ASP HB3 H 2.653 0.030 2 1125 103 103 ASP C C 178.841 0.300 1 1126 103 103 ASP CA C 58.229 0.300 1 1127 103 103 ASP CB C 41.020 0.300 1 1128 103 103 ASP N N 116.082 0.300 1 1129 104 104 SER H H 7.992 0.030 1 1130 104 104 SER HA H 4.189 0.030 1 1131 104 104 SER HB2 H 3.918 0.030 2 1132 104 104 SER HB3 H 3.782 0.030 2 1133 104 104 SER C C 177.749 0.300 1 1134 104 104 SER CA C 62.662 0.300 1 1135 104 104 SER CB C 62.876 0.300 1 1136 104 104 SER N N 117.327 0.300 1 1137 105 105 LEU H H 8.074 0.030 1 1138 105 105 LEU HA H 3.865 0.030 1 1139 105 105 LEU HB2 H 2.153 0.030 2 1140 105 105 LEU HB3 H 1.519 0.030 2 1141 105 105 LEU HD1 H 0.940 0.030 1 1142 105 105 LEU HD2 H 0.874 0.030 1 1143 105 105 LEU HG H 2.002 0.030 1 1144 105 105 LEU C C 177.587 0.300 1 1145 105 105 LEU CA C 58.040 0.300 1 1146 105 105 LEU CB C 43.354 0.300 1 1147 105 105 LEU CD1 C 26.705 0.300 2 1148 105 105 LEU CD2 C 23.927 0.300 2 1149 105 105 LEU CG C 25.833 0.300 1 1150 105 105 LEU N N 122.126 0.300 1 1151 106 106 HIS H H 8.668 0.030 1 1152 106 106 HIS HA H 4.089 0.030 1 1153 106 106 HIS HB2 H 3.312 0.030 2 1154 106 106 HIS HB3 H 2.928 0.030 2 1155 106 106 HIS HD2 H 6.298 0.030 1 1156 106 106 HIS HE1 H 7.619 0.030 1 1157 106 106 HIS C C 177.316 0.300 1 1158 106 106 HIS CA C 61.165 0.300 1 1159 106 106 HIS CB C 32.587 0.300 1 1160 106 106 HIS CD2 C 116.501 0.300 1 1161 106 106 HIS CE1 C 137.969 0.300 1 1162 106 106 HIS N N 119.745 0.300 1 1163 107 107 ARG H H 8.662 0.030 1 1164 107 107 ARG HA H 3.810 0.030 1 1165 107 107 ARG HB2 H 2.001 0.030 2 1166 107 107 ARG HB3 H 1.890 0.030 2 1167 107 107 ARG HD2 H 3.274 0.030 2 1168 107 107 ARG HD3 H 3.179 0.030 2 1169 107 107 ARG HG2 H 1.959 0.030 2 1170 107 107 ARG HG3 H 1.656 0.030 2 1171 107 107 ARG C C 179.290 0.300 1 1172 107 107 ARG CA C 59.528 0.300 1 1173 107 107 ARG CB C 30.401 0.300 1 1174 107 107 ARG CD C 43.554 0.300 1 1175 107 107 ARG CG C 28.596 0.300 1 1176 107 107 ARG N N 115.945 0.300 1 1177 108 108 PHE H H 7.896 0.030 1 1178 108 108 PHE HA H 4.263 0.030 1 1179 108 108 PHE HB2 H 3.115 0.030 2 1180 108 108 PHE HB3 H 2.987 0.030 2 1181 108 108 PHE HD1 H 6.831 0.030 1 1182 108 108 PHE HD2 H 6.831 0.030 1 1183 108 108 PHE HE1 H 6.940 0.030 1 1184 108 108 PHE HE2 H 6.940 0.030 1 1185 108 108 PHE HZ H 6.960 0.030 1 1186 108 108 PHE C C 177.564 0.300 1 1187 108 108 PHE CA C 61.327 0.300 1 1188 108 108 PHE CB C 38.387 0.300 1 1189 108 108 PHE CD1 C 132.596 0.300 1 1190 108 108 PHE CD2 C 132.596 0.300 1 1191 108 108 PHE CE1 C 131.129 0.300 1 1192 108 108 PHE CE2 C 131.129 0.300 1 1193 108 108 PHE CZ C 129.294 0.300 1 1194 108 108 PHE N N 120.491 0.300 1 1195 109 109 VAL H H 7.412 0.030 1 1196 109 109 VAL HA H 2.689 0.030 1 1197 109 109 VAL HB H 2.049 0.030 1 1198 109 109 VAL HG1 H 0.324 0.030 1 1199 109 109 VAL HG2 H 0.707 0.030 1 1200 109 109 VAL C C 177.256 0.300 1 1201 109 109 VAL CA C 67.128 0.300 1 1202 109 109 VAL CB C 31.271 0.300 1 1203 109 109 VAL CG1 C 21.934 0.300 2 1204 109 109 VAL CG2 C 24.137 0.300 2 1205 109 109 VAL N N 119.498 0.300 1 1206 110 110 LEU H H 7.666 0.030 1 1207 110 110 LEU HA H 3.789 0.030 1 1208 110 110 LEU HB2 H 1.642 0.030 2 1209 110 110 LEU HB3 H 1.443 0.030 2 1210 110 110 LEU HD1 H 0.604 0.030 1 1211 110 110 LEU HD2 H 0.822 0.030 1 1212 110 110 LEU HG H 1.583 0.030 1 1213 110 110 LEU C C 179.175 0.300 1 1214 110 110 LEU CA C 57.665 0.300 1 1215 110 110 LEU CB C 41.302 0.300 1 1216 110 110 LEU CD1 C 25.275 0.300 2 1217 110 110 LEU CD2 C 23.410 0.300 2 1218 110 110 LEU CG C 26.992 0.300 1 1219 110 110 LEU N N 115.260 0.300 1 1220 111 111 SER H H 7.927 0.030 1 1221 111 111 SER HA H 4.196 0.030 1 1222 111 111 SER HB2 H 3.913 0.030 1 1223 111 111 SER HB3 H 3.913 0.030 1 1224 111 111 SER C C 175.796 0.300 1 1225 111 111 SER CA C 60.536 0.300 1 1226 111 111 SER CB C 63.244 0.300 1 1227 111 111 SER N N 113.107 0.300 1 1228 112 112 GLN H H 7.552 0.030 1 1229 112 112 GLN HA H 3.964 0.030 1 1230 112 112 GLN HB2 H 1.845 0.030 2 1231 112 112 GLN HB3 H 1.367 0.030 2 1232 112 112 GLN HE21 H 6.715 0.030 2 1233 112 112 GLN HE22 H 6.571 0.030 2 1234 112 112 GLN HG2 H 1.971 0.030 2 1235 112 112 GLN HG3 H 1.447 0.030 2 1236 112 112 GLN C C 176.341 0.300 1 1237 112 112 GLN CA C 55.456 0.300 1 1238 112 112 GLN CB C 28.303 0.300 1 1239 112 112 GLN CG C 33.725 0.300 1 1240 112 112 GLN N N 118.682 0.300 1 1241 112 112 GLN NE2 N 114.020 0.300 1 1242 113 113 ALA H H 7.670 0.030 1 1243 113 113 ALA HA H 4.085 0.030 1 1244 113 113 ALA HB H 1.295 0.030 1 1245 113 113 ALA C C 176.990 0.300 1 1246 113 113 ALA CA C 52.823 0.300 1 1247 113 113 ALA CB C 19.391 0.300 1 1248 113 113 ALA N N 120.502 0.300 1 1249 114 114 LYS H H 7.502 0.030 1 1250 114 114 LYS HA H 4.193 0.030 1 1251 114 114 LYS HB2 H 1.817 0.030 2 1252 114 114 LYS HB3 H 1.731 0.030 2 1253 114 114 LYS HD2 H 1.644 0.030 1 1254 114 114 LYS HD3 H 1.644 0.030 1 1255 114 114 LYS HE2 H 2.962 0.030 2 1256 114 114 LYS HG2 H 1.386 0.030 2 1257 114 114 LYS HG3 H 1.361 0.030 2 1258 114 114 LYS C C 175.988 0.300 1 1259 114 114 LYS CA C 56.360 0.300 1 1260 114 114 LYS CB C 33.237 0.300 1 1261 114 114 LYS CD C 29.131 0.300 1 1262 114 114 LYS CE C 42.155 0.300 1 1263 114 114 LYS CG C 24.535 0.300 1 1264 114 114 LYS N N 117.736 0.300 1 1265 115 115 ASP H H 8.147 0.030 1 1266 115 115 ASP HA H 4.559 0.030 1 1267 115 115 ASP HB2 H 2.663 0.030 2 1268 115 115 ASP HB3 H 2.513 0.030 2 1269 115 115 ASP C C 175.926 0.300 1 1270 115 115 ASP CA C 54.546 0.300 1 1271 115 115 ASP CB C 41.316 0.300 1 1272 115 115 ASP N N 121.068 0.300 1 1273 116 116 GLU H H 8.231 0.030 1 1274 116 116 GLU HA H 4.274 0.030 1 1275 116 116 GLU HB2 H 2.045 0.030 2 1276 116 116 GLU HB3 H 1.864 0.030 2 1277 116 116 GLU HG2 H 2.241 0.030 2 1278 116 116 GLU HG3 H 2.183 0.030 2 1279 116 116 GLU C C 175.342 0.300 1 1280 116 116 GLU CA C 56.268 0.300 1 1281 116 116 GLU CB C 30.518 0.300 1 1282 116 116 GLU CG C 36.296 0.300 1 1283 116 116 GLU N N 121.103 0.300 1 1284 117 117 LEU H H 7.882 0.030 1 1285 117 117 LEU HA H 4.133 0.030 1 1286 117 117 LEU HB2 H 1.562 0.030 1 1287 117 117 LEU HB3 H 1.562 0.030 1 1288 117 117 LEU HD1 H 0.882 0.030 1 1289 117 117 LEU HD2 H 0.833 0.030 1 1290 117 117 LEU HG H 1.562 0.030 1 1291 117 117 LEU C C 182.544 0.300 1 1292 117 117 LEU CA C 56.788 0.300 1 1293 117 117 LEU CB C 43.348 0.300 1 1294 117 117 LEU CD1 C 25.381 0.300 2 1295 117 117 LEU CD2 C 23.542 0.300 2 1296 117 117 LEU CG C 27.327 0.300 1 1297 117 117 LEU N N 128.892 0.300 1 stop_ save_