data_34109 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of TLR4 transmembrane domain (624-657) in DPC micelles ; _BMRB_accession_number 34109 _BMRB_flat_file_name bmr34109.str _Entry_type original _Submission_date 2017-02-28 _Accession_date 2017-02-28 _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 Mineev K. S. . 2 Goncharuk S. A. . 3 Goncharuk M. V. . 4 Arseniev A. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 192 "13C chemical shifts" 158 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-08-09 update BMRB 'update entry citation' 2018-03-16 original author 'original release' stop_ _Original_release_date 2018-03-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Spatial structure of TLR4 transmembrane domain in bicelles provides the insight into the receptor activation mechanism. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28761155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev K. S. . 2 Goncharuk S. A. . 3 Goncharuk M. V. . 4 Volynsky P. E. . 5 Novikova E. V. . 6 Aresinev A. S. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 7 _Journal_issue . _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6864 _Page_last 6864 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Toll-like receptor 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3903.716 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; MNITSQMNKTIIGVSVLSVL VVSVVAVLVYKFYFH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ILE 4 THR 5 SER 6 GLN 7 MET 8 ASN 9 LYS 10 THR 11 ILE 12 ILE 13 GLY 14 VAL 15 SER 16 VAL 17 LEU 18 SER 19 VAL 20 LEU 21 VAL 22 VAL 23 SER 24 VAL 25 VAL 26 ALA 27 VAL 28 LEU 29 VAL 30 TYR 31 LYS 32 PHE 33 TYR 34 PHE 35 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens TLR4 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '1.0 mM [U-100% 13C; U-100% 15N] TLR4-TM, 100 mM [U-99% 2H] DPC, 20 mM sodium phosphate, 0.01 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' DPC 100 mM '[U-99% 2H]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.0 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.672 0.020 1 2 1 1 MET HA H 4.514 0.020 1 3 1 1 MET HB2 H 2.099 0.020 2 4 1 1 MET HB3 H 2.099 0.020 2 5 1 1 MET HG2 H 2.571 0.020 2 6 1 1 MET HG3 H 2.571 0.020 2 7 1 1 MET C C 175.022 0.400 1 8 1 1 MET CA C 54.041 0.400 1 9 1 1 MET CB C 33.450 0.400 1 10 1 1 MET CG C 31.932 0.400 1 11 1 1 MET N N 127.986 0.400 1 12 2 2 ASN H H 8.726 0.020 1 13 2 2 ASN HA H 4.778 0.020 1 14 2 2 ASN HB2 H 2.929 0.020 2 15 2 2 ASN HB3 H 2.800 0.020 2 16 2 2 ASN C C 175.385 0.400 1 17 2 2 ASN CA C 52.990 0.400 1 18 2 2 ASN CB C 38.283 0.400 1 19 2 2 ASN N N 120.123 0.400 1 20 3 3 ILE H H 8.397 0.020 1 21 3 3 ILE HA H 4.180 0.020 1 22 3 3 ILE HB H 2.040 0.020 1 23 3 3 ILE HG12 H 1.545 0.020 2 24 3 3 ILE HG13 H 1.260 0.020 2 25 3 3 ILE HG2 H 0.965 0.020 1 26 3 3 ILE HD1 H 0.906 0.020 1 27 3 3 ILE C C 176.156 0.400 1 28 3 3 ILE CA C 61.969 0.400 1 29 3 3 ILE CB C 38.245 0.400 1 30 3 3 ILE CG1 C 27.522 0.400 1 31 3 3 ILE CG2 C 17.723 0.400 1 32 3 3 ILE CD1 C 13.183 0.400 1 33 3 3 ILE N N 120.641 0.400 1 34 4 4 THR H H 8.139 0.020 1 35 4 4 THR HA H 4.296 0.020 1 36 4 4 THR HB H 4.366 0.020 1 37 4 4 THR HG2 H 1.300 0.020 1 38 4 4 THR C C 175.242 0.400 1 39 4 4 THR CA C 62.659 0.400 1 40 4 4 THR CB C 68.986 0.400 1 41 4 4 THR CG2 C 21.780 0.400 1 42 4 4 THR N N 113.308 0.400 1 43 5 5 SER H H 8.086 0.020 1 44 5 5 SER HA H 4.403 0.020 1 45 5 5 SER HB2 H 3.934 0.020 2 46 5 5 SER HB3 H 3.997 0.020 2 47 5 5 SER C C 174.637 0.400 1 48 5 5 SER CA C 59.357 0.400 1 49 5 5 SER CB C 63.188 0.400 1 50 5 5 SER N N 116.360 0.400 1 51 6 6 GLN H H 8.141 0.020 1 52 6 6 GLN HA H 4.431 0.020 1 53 6 6 GLN HB2 H 2.216 0.020 2 54 6 6 GLN HB3 H 2.057 0.020 2 55 6 6 GLN HG2 H 2.415 0.020 2 56 6 6 GLN HG3 H 2.415 0.020 2 57 6 6 GLN C C 175.804 0.400 1 58 6 6 GLN CA C 55.791 0.400 1 59 6 6 GLN CB C 28.781 0.400 1 60 6 6 GLN CG C 33.619 0.400 1 61 6 6 GLN N N 119.922 0.400 1 62 7 7 MET H H 8.072 0.020 1 63 7 7 MET HA H 4.387 0.020 1 64 7 7 MET HB2 H 2.188 0.020 2 65 7 7 MET HB3 H 2.019 0.020 2 66 7 7 MET HG2 H 2.612 0.020 2 67 7 7 MET HG3 H 2.560 0.020 2 68 7 7 MET C C 174.846 0.400 1 69 7 7 MET CA C 56.253 0.400 1 70 7 7 MET CB C 33.434 0.400 1 71 7 7 MET CG C 32.140 0.400 1 72 7 7 MET N N 119.274 0.400 1 73 8 8 ASN H H 7.896 0.020 1 74 8 8 ASN HA H 4.739 0.020 1 75 8 8 ASN HB2 H 3.132 0.020 2 76 8 8 ASN HB3 H 2.882 0.020 2 77 8 8 ASN CA C 53.942 0.400 1 78 8 8 ASN CB C 38.706 0.400 1 79 8 8 ASN N N 118.568 0.400 1 80 9 9 LYS HB2 H 1.868 0.020 2 81 9 9 LYS HB3 H 1.868 0.020 2 82 9 9 LYS HG3 H 1.722 0.020 2 83 9 9 LYS HD2 H 1.762 0.020 2 84 9 9 LYS HE2 H 2.989 0.020 2 85 9 9 LYS HE3 H 2.989 0.020 2 86 9 9 LYS CA C 60.028 0.400 1 87 9 9 LYS CB C 32.477 0.400 1 88 9 9 LYS CD C 29.415 0.400 1 89 9 9 LYS CE C 41.606 0.400 1 90 10 10 THR H H 8.091 0.020 1 91 10 10 THR HA H 3.957 0.020 1 92 10 10 THR HB H 4.354 0.020 1 93 10 10 THR HG2 H 1.246 0.020 1 94 10 10 THR C C 175.396 0.400 1 95 10 10 THR CA C 67.051 0.400 1 96 10 10 THR CB C 68.064 0.400 1 97 10 10 THR CG2 C 21.809 0.400 1 98 10 10 THR N N 116.209 0.400 1 99 11 11 ILE H H 8.167 0.020 1 100 11 11 ILE HA H 3.781 0.020 1 101 11 11 ILE HB H 2.009 0.020 1 102 11 11 ILE HG12 H 1.754 0.020 2 103 11 11 ILE HG13 H 1.235 0.020 2 104 11 11 ILE HG2 H 0.936 0.020 1 105 11 11 ILE HD1 H 0.907 0.020 1 106 11 11 ILE C C 178.116 0.400 1 107 11 11 ILE CA C 64.773 0.400 1 108 11 11 ILE CB C 37.177 0.400 1 109 11 11 ILE CG1 C 29.011 0.400 1 110 11 11 ILE CG2 C 17.339 0.400 1 111 11 11 ILE CD1 C 12.922 0.400 1 112 11 11 ILE N N 120.350 0.400 1 113 12 12 ILE H H 8.235 0.020 1 114 12 12 ILE HA H 3.656 0.020 1 115 12 12 ILE HB H 1.997 0.020 1 116 12 12 ILE HG12 H 1.809 0.020 2 117 12 12 ILE HG13 H 1.127 0.020 2 118 12 12 ILE HG2 H 0.909 0.020 1 119 12 12 ILE HD1 H 0.858 0.020 1 120 12 12 ILE C C 177.180 0.400 1 121 12 12 ILE CA C 65.138 0.400 1 122 12 12 ILE CB C 37.427 0.400 1 123 12 12 ILE CG1 C 29.031 0.400 1 124 12 12 ILE CG2 C 17.286 0.400 1 125 12 12 ILE CD1 C 12.831 0.400 1 126 12 12 ILE N N 121.609 0.400 1 127 13 13 GLY H H 8.609 0.020 1 128 13 13 GLY HA2 H 3.702 0.020 2 129 13 13 GLY C C 174.329 0.400 1 130 13 13 GLY CA C 47.767 0.400 1 131 13 13 GLY N N 106.917 0.400 1 132 14 14 VAL H H 8.695 0.020 1 133 14 14 VAL HA H 3.737 0.020 1 134 14 14 VAL HB H 2.207 0.020 1 135 14 14 VAL HG1 H 0.965 0.020 2 136 14 14 VAL HG2 H 1.102 0.020 2 137 14 14 VAL C C 178.204 0.400 1 138 14 14 VAL CA C 66.325 0.400 1 139 14 14 VAL CB C 31.353 0.400 1 140 14 14 VAL CG1 C 21.395 0.400 2 141 14 14 VAL CG2 C 23.036 0.400 2 142 14 14 VAL N N 118.955 0.400 1 143 15 15 SER H H 8.212 0.020 1 144 15 15 SER HA H 4.154 0.020 1 145 15 15 SER HB2 H 3.688 0.020 2 146 15 15 SER CA C 63.518 0.400 1 147 15 15 SER CB C 72.231 0.400 1 148 15 15 SER N N 119.510 0.400 1 149 16 16 VAL H H 8.385 0.020 1 150 16 16 VAL HA H 3.525 0.020 1 151 16 16 VAL HB H 2.175 0.020 1 152 16 16 VAL HG1 H 0.891 0.020 2 153 16 16 VAL HG2 H 1.057 0.020 2 154 16 16 VAL C C 177.037 0.400 1 155 16 16 VAL CA C 66.696 0.400 1 156 16 16 VAL CB C 31.105 0.400 1 157 16 16 VAL CG1 C 21.047 0.400 2 158 16 16 VAL CG2 C 22.971 0.400 2 159 16 16 VAL N N 121.073 0.400 1 160 17 17 LEU H H 8.174 0.020 1 161 17 17 LEU HA H 4.046 0.020 1 162 17 17 LEU HB2 H 1.815 0.020 2 163 17 17 LEU HB3 H 1.815 0.020 2 164 17 17 LEU HG H 1.772 0.020 1 165 17 17 LEU HD1 H 0.888 0.020 2 166 17 17 LEU HD2 H 0.866 0.020 2 167 17 17 LEU C C 177.950 0.400 1 168 17 17 LEU CA C 58.011 0.400 1 169 17 17 LEU CB C 41.524 0.400 1 170 17 17 LEU CG C 26.723 0.400 1 171 17 17 LEU CD1 C 24.076 0.400 2 172 17 17 LEU CD2 C 24.253 0.400 2 173 17 17 LEU N N 118.145 0.400 1 174 18 18 SER H H 8.292 0.020 1 175 18 18 SER HA H 4.123 0.020 1 176 18 18 SER HB2 H 3.801 0.020 2 177 18 18 SER HB3 H 3.631 0.020 2 178 18 18 SER C C 175.088 0.400 1 179 18 18 SER CA C 63.518 0.400 1 180 18 18 SER CB C 62.605 0.400 1 181 18 18 SER N N 114.374 0.400 1 182 19 19 VAL H H 7.881 0.020 1 183 19 19 VAL HA H 3.551 0.020 1 184 19 19 VAL HB H 2.244 0.020 1 185 19 19 VAL HG1 H 0.884 0.020 2 186 19 19 VAL HG2 H 1.074 0.020 2 187 19 19 VAL C C 178.281 0.400 1 188 19 19 VAL CA C 66.324 0.400 1 189 19 19 VAL CB C 31.323 0.400 1 190 19 19 VAL CG1 C 21.160 0.400 2 191 19 19 VAL CG2 C 22.942 0.400 2 192 19 19 VAL N N 120.511 0.400 1 193 20 20 LEU H H 8.272 0.020 1 194 20 20 LEU HA H 4.035 0.020 1 195 20 20 LEU HB2 H 1.904 0.020 2 196 20 20 LEU HB3 H 1.679 0.020 2 197 20 20 LEU HG H 1.815 0.020 1 198 20 20 LEU HD1 H 0.840 0.020 2 199 20 20 LEU HD2 H 0.876 0.020 2 200 20 20 LEU C C 177.664 0.400 1 201 20 20 LEU CA C 58.393 0.400 1 202 20 20 LEU CB C 41.321 0.400 1 203 20 20 LEU CG C 26.565 0.400 1 204 20 20 LEU CD1 C 24.604 0.400 2 205 20 20 LEU CD2 C 23.435 0.400 2 206 20 20 LEU N N 122.012 0.400 1 207 21 21 VAL H H 8.506 0.020 1 208 21 21 VAL HA H 3.506 0.020 1 209 21 21 VAL HB H 2.206 0.020 1 210 21 21 VAL HG1 H 0.891 0.020 2 211 21 21 VAL HG2 H 1.059 0.020 2 212 21 21 VAL C C 177.136 0.400 1 213 21 21 VAL CA C 67.381 0.400 1 214 21 21 VAL CB C 31.102 0.400 1 215 21 21 VAL CG1 C 21.069 0.400 2 216 21 21 VAL CG2 C 22.876 0.400 2 217 21 21 VAL N N 117.715 0.400 1 218 22 22 VAL H H 8.309 0.020 1 219 22 22 VAL HA H 3.492 0.020 1 220 22 22 VAL HB H 2.163 0.020 1 221 22 22 VAL HG1 H 0.888 0.020 2 222 22 22 VAL HG2 H 1.084 0.020 2 223 22 22 VAL C C 176.850 0.400 1 224 22 22 VAL CA C 67.010 0.400 1 225 22 22 VAL CB C 31.000 0.400 1 226 22 22 VAL CG1 C 21.076 0.400 2 227 22 22 VAL CG2 C 23.401 0.400 2 228 22 22 VAL N N 117.251 0.400 1 229 23 23 SER H H 8.181 0.020 1 230 23 23 SER HA H 4.101 0.020 1 231 23 23 SER HB2 H 3.834 0.020 2 232 23 23 SER HB3 H 3.614 0.020 2 233 23 23 SER C C 175.000 0.400 1 234 23 23 SER CA C 63.452 0.400 1 235 23 23 SER CB C 62.733 0.400 1 236 23 23 SER N N 115.665 0.400 1 237 24 24 VAL H H 8.125 0.020 1 238 24 24 VAL HA H 3.560 0.020 1 239 24 24 VAL HB H 2.270 0.020 1 240 24 24 VAL HG1 H 0.942 0.020 2 241 24 24 VAL HG2 H 1.059 0.020 2 242 24 24 VAL C C 177.400 0.400 1 243 24 24 VAL CA C 66.806 0.400 1 244 24 24 VAL CB C 31.112 0.400 1 245 24 24 VAL CG1 C 21.403 0.400 2 246 24 24 VAL CG2 C 23.084 0.400 2 247 24 24 VAL N N 120.748 0.400 1 248 25 25 VAL H H 8.290 0.020 1 249 25 25 VAL HA H 3.517 0.020 1 250 25 25 VAL HB H 2.318 0.020 1 251 25 25 VAL HG1 H 0.934 0.020 2 252 25 25 VAL HG2 H 1.063 0.020 2 253 25 25 VAL C C 176.993 0.400 1 254 25 25 VAL CA C 67.407 0.400 1 255 25 25 VAL CB C 31.120 0.400 1 256 25 25 VAL CG1 C 21.280 0.400 2 257 25 25 VAL CG2 C 23.080 0.400 2 258 25 25 VAL N N 118.655 0.400 1 259 26 26 ALA H H 8.811 0.020 1 260 26 26 ALA HA H 4.013 0.020 1 261 26 26 ALA HB H 1.569 0.020 1 262 26 26 ALA C C 178.886 0.400 1 263 26 26 ALA CA C 55.733 0.400 1 264 26 26 ALA CB C 17.930 0.400 1 265 26 26 ALA N N 120.756 0.400 1 266 27 27 VAL H H 8.225 0.020 1 267 27 27 VAL HA H 3.684 0.020 1 268 27 27 VAL HB H 2.334 0.020 1 269 27 27 VAL HG1 H 1.013 0.020 2 270 27 27 VAL HG2 H 1.155 0.020 2 271 27 27 VAL C C 177.510 0.400 1 272 27 27 VAL CA C 66.754 0.400 1 273 27 27 VAL CB C 31.074 0.400 1 274 27 27 VAL CG1 C 21.657 0.400 2 275 27 27 VAL CG2 C 23.335 0.400 2 276 27 27 VAL N N 116.501 0.400 1 277 28 28 LEU H H 8.380 0.020 1 278 28 28 LEU HA H 4.211 0.020 1 279 28 28 LEU HB2 H 2.307 0.020 2 280 28 28 LEU HB3 H 1.523 0.020 2 281 28 28 LEU HG H 2.196 0.020 1 282 28 28 LEU HD1 H 0.901 0.020 2 283 28 28 LEU HD2 H 0.953 0.020 2 284 28 28 LEU C C 178.974 0.400 1 285 28 28 LEU CA C 58.234 0.400 1 286 28 28 LEU CB C 41.540 0.400 1 287 28 28 LEU CG C 26.433 0.400 1 288 28 28 LEU CD1 C 25.867 0.400 2 289 28 28 LEU CD2 C 22.937 0.400 2 290 28 28 LEU N N 119.755 0.400 1 291 29 29 VAL H H 9.028 0.020 1 292 29 29 VAL HA H 3.800 0.020 1 293 29 29 VAL HB H 2.393 0.020 1 294 29 29 VAL HG1 H 1.122 0.020 2 295 29 29 VAL HG2 H 1.148 0.020 2 296 29 29 VAL C C 178.038 0.400 1 297 29 29 VAL CA C 66.947 0.400 1 298 29 29 VAL CB C 31.226 0.400 1 299 29 29 VAL CG1 C 22.128 0.400 2 300 29 29 VAL CG2 C 23.430 0.400 2 301 29 29 VAL N N 119.409 0.400 1 302 30 30 TYR H H 8.814 0.020 1 303 30 30 TYR HA H 4.365 0.020 1 304 30 30 TYR HB2 H 3.365 0.020 2 305 30 30 TYR HB3 H 3.177 0.020 2 306 30 30 TYR HD1 H 6.914 0.020 1 307 30 30 TYR HD2 H 6.914 0.020 1 308 30 30 TYR C C 176.883 0.400 1 309 30 30 TYR CA C 61.919 0.400 1 310 30 30 TYR CB C 38.672 0.400 1 311 30 30 TYR CD1 C 132.419 0.400 3 312 30 30 TYR CE1 C 117.973 0.400 3 313 30 30 TYR N N 121.140 0.400 1 314 31 31 LYS H H 8.734 0.020 1 315 31 31 LYS HA H 3.878 0.020 1 316 31 31 LYS HB2 H 1.862 0.020 2 317 31 31 LYS HB3 H 1.558 0.020 2 318 31 31 LYS HG3 H 1.354 0.020 2 319 31 31 LYS HD2 H 1.595 0.020 2 320 31 31 LYS HD3 H 1.595 0.020 2 321 31 31 LYS HE2 H 2.824 0.020 2 322 31 31 LYS HE3 H 2.824 0.020 2 323 31 31 LYS C C 177.796 0.400 1 324 31 31 LYS CA C 57.970 0.400 1 325 31 31 LYS CB C 32.138 0.400 1 326 31 31 LYS CG C 24.679 0.400 1 327 31 31 LYS CD C 28.197 0.400 1 328 31 31 LYS CE C 41.275 0.400 1 329 31 31 LYS N N 115.710 0.400 1 330 32 32 PHE H H 8.520 0.020 1 331 32 32 PHE HA H 4.662 0.020 1 332 32 32 PHE HB2 H 3.077 0.020 2 333 32 32 PHE HB3 H 3.077 0.020 2 334 32 32 PHE HD1 H 7.381 0.020 1 335 32 32 PHE HD2 H 7.381 0.020 1 336 32 32 PHE HE1 H 7.246 0.020 1 337 32 32 PHE HE2 H 7.246 0.020 1 338 32 32 PHE HZ H 7.214 0.020 1 339 32 32 PHE C C 176.211 0.400 1 340 32 32 PHE CA C 59.705 0.400 1 341 32 32 PHE CB C 39.731 0.400 1 342 32 32 PHE CD1 C 131.739 0.400 3 343 32 32 PHE CE1 C 130.620 0.400 3 344 32 32 PHE CZ C 129.031 0.400 1 345 32 32 PHE N N 114.197 0.400 1 346 33 33 TYR H H 8.530 0.020 1 347 33 33 TYR HA H 4.585 0.020 1 348 33 33 TYR HB2 H 2.945 0.020 2 349 33 33 TYR HB3 H 2.945 0.020 2 350 33 33 TYR HD1 H 6.774 0.020 1 351 33 33 TYR HD2 H 6.774 0.020 1 352 33 33 TYR HE1 H 6.679 0.020 1 353 33 33 TYR HE2 H 6.679 0.020 1 354 33 33 TYR C C 175.507 0.400 1 355 33 33 TYR CA C 60.028 0.400 1 356 33 33 TYR CB C 40.214 0.400 1 357 33 33 TYR CD1 C 132.365 0.400 3 358 33 33 TYR CE1 C 117.724 0.400 3 359 33 33 TYR N N 117.157 0.400 1 360 34 34 PHE H H 7.837 0.020 1 361 34 34 PHE HA H 4.552 0.020 1 362 34 34 PHE HB2 H 3.111 0.020 2 363 34 34 PHE HB3 H 2.912 0.020 2 364 34 34 PHE HD1 H 7.341 0.020 1 365 34 34 PHE HD2 H 7.341 0.020 1 366 34 34 PHE HZ H 7.239 0.020 1 367 34 34 PHE C C 173.998 0.400 1 368 34 34 PHE CA C 57.974 0.400 1 369 34 34 PHE CB C 38.828 0.400 1 370 34 34 PHE CD1 C 132.079 0.400 3 371 34 34 PHE CE1 C 130.787 0.400 3 372 34 34 PHE CZ C 129.012 0.400 1 373 34 34 PHE N N 117.244 0.400 1 374 35 35 HIS H H 7.491 0.020 1 375 35 35 HIS HA H 4.317 0.020 1 376 35 35 HIS HB2 H 3.224 0.020 2 377 35 35 HIS HB3 H 3.048 0.020 2 378 35 35 HIS HD2 H 7.127 0.020 1 379 35 35 HIS HE1 H 8.255 0.020 1 380 35 35 HIS CA C 57.096 0.400 1 381 35 35 HIS CB C 29.685 0.400 1 382 35 35 HIS CD2 C 119.669 0.400 1 383 35 35 HIS CE1 C 135.847 0.400 1 384 35 35 HIS N N 122.792 0.400 1 stop_ save_