data_19764 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of the dimeric transmembrane domain of Toll-like receptor 3 ; _BMRB_accession_number 19764 _BMRB_flat_file_name bmr19764.str _Entry_type original _Submission_date 2014-02-04 _Accession_date 2014-02-04 _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 Konstantin S. . 2 Goncharuk Sergey A. . 3 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 224 "13C chemical shifts" 168 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-15 original author . stop_ _Original_release_date 2014-09-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Toll-like Receptor 3 Transmembrane Domain is Able to Perform Various Homotypic Interactions: an NMR Structural Study.' _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 Mineev Konstantin . . 2 Goncharuk Sergey . . 3 Arseniev Alexander . . stop_ _Journal_abbreviation 'To be Published' _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 'dimeric transmembrane domain of Toll-like receptor 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4089.984 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; MDSAPFELFFMINTSILLIF IFIVLLIHFEGWRI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 SER 4 ALA 5 PRO 6 PHE 7 GLU 8 LEU 9 PHE 10 PHE 11 MET 12 ILE 13 ASN 14 THR 15 SER 16 ILE 17 LEU 18 LEU 19 ILE 20 PHE 21 ILE 22 PHE 23 ILE 24 VAL 25 LEU 26 LEU 27 ILE 28 HIS 29 PHE 30 GLU 31 GLY 32 TRP 33 ARG 34 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2MK9 "Spatial Structure Of The Dimeric Transmembrane Domain Of Toll-like Receptor 3" 100.00 34 100.00 100.00 4.25e-13 PDB 2MKA "Spatial Structure Of The Toll-like Receptor 3 Transmembrane Domain In The Trimeric State" 100.00 34 100.00 100.00 4.25e-13 DBJ BAG36884 "unnamed protein product [Homo sapiens]" 97.06 904 100.00 100.00 2.49e-11 DBJ BAG55028 "toll-like receptor 3 [Homo sapiens]" 97.06 904 100.00 100.00 2.49e-11 DBJ BAG55029 "toll-like receptor 3 [Pan troglodytes]" 97.06 904 96.97 100.00 6.46e-11 DBJ BAG55030 "toll-like receptor 3 [Pan paniscus]" 97.06 904 96.97 100.00 6.52e-11 DBJ BAG55031 "toll-like receptor 3 [Gorilla gorilla]" 97.06 904 100.00 100.00 2.46e-11 GB AAC34134 "Toll-like receptor 3 [Homo sapiens]" 97.06 904 100.00 100.00 2.49e-11 GB AAH59372 "TLR3 protein, partial [Homo sapiens]" 97.06 870 100.00 100.00 2.22e-11 GB AAH94737 "Toll-like receptor 3 [Homo sapiens]" 97.06 904 100.00 100.00 2.44e-11 GB AAH96333 "Toll-like receptor 3 [Homo sapiens]" 97.06 904 100.00 100.00 2.49e-11 GB AAH96334 "Toll-like receptor 3 [Homo sapiens]" 97.06 904 100.00 100.00 2.49e-11 REF NP_001123942 "toll-like receptor 3 precursor [Pan troglodytes]" 97.06 904 96.97 100.00 6.46e-11 REF NP_001266163 "toll-like receptor 3 precursor [Pan paniscus]" 97.06 904 96.97 100.00 6.52e-11 REF NP_001266681 "toll-like receptor 3 precursor [Gorilla gorilla]" 97.06 904 100.00 100.00 2.46e-11 REF NP_001277098 "toll-like receptor 3 precursor [Pteropus alecto]" 97.06 905 96.97 96.97 1.26e-10 REF NP_003256 "toll-like receptor 3 precursor [Homo sapiens]" 97.06 904 100.00 100.00 2.49e-11 SP O15455 "RecName: Full=Toll-like receptor 3; AltName: CD_antigen=CD283; Flags: Precursor" 97.06 904 100.00 100.00 2.49e-11 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 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 'recombinant technology' . E. "coli - cell free" . PET22B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM 'natural abundance' $entity 1.2 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DPC 200 mM '[U-99% 2H]' H2O 95 mM 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_qMDD _Saveframe_category software _Name qMDD _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Orekhov, Mayzel' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_13C/15N-filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N-filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 7.5 . pH pressure 1 . atm temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl carbon' ppm 0.00 internal direct . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 HA H 4.366 0.01 1 2 1 1 MET HB2 H 2.061 0.01 2 3 1 1 MET HB3 H 1.985 0.01 2 4 1 1 MET HG2 H 2.453 0.01 2 5 1 1 MET HG3 H 2.535 0.01 2 6 1 1 MET HE H 2.004 0.01 1 7 1 1 MET H H 8.583 0.01 1 8 1 1 MET C C 174.990 0.10 1 9 1 1 MET CA C 54.614 0.10 1 10 1 1 MET CB C 33.193 0.10 1 11 1 1 MET CG C 32.032 0.10 1 12 1 1 MET CE C 16.899 0.10 1 13 1 1 MET N N 128.095 0.10 1 14 2 2 ASP H H 8.445 0.01 1 15 2 2 ASP HA H 4.701 0.01 1 16 2 2 ASP HB2 H 2.803 0.01 1 17 2 2 ASP HB3 H 2.803 0.01 1 18 2 2 ASP C C 175.219 0.10 1 19 2 2 ASP CA C 53.518 0.10 1 20 2 2 ASP CB C 39.533 0.10 1 21 2 2 ASP N N 118.854 0.10 1 22 3 3 SER H H 7.993 0.01 1 23 3 3 SER HA H 4.513 0.01 1 24 3 3 SER HB2 H 3.933 0.01 1 25 3 3 SER HB3 H 3.933 0.01 1 26 3 3 SER C C 174.542 0.10 1 27 3 3 SER CA C 58.447 0.10 1 28 3 3 SER CB C 63.931 0.10 1 29 3 3 SER N N 114.607 0.10 1 30 4 4 ALA H H 8.476 0.01 1 31 4 4 ALA HA H 4.475 0.01 1 32 4 4 ALA HB H 1.469 0.01 1 33 4 4 ALA CA C 54.340 0.10 1 34 4 4 ALA CB C 16.965 0.10 1 35 4 4 ALA N N 125.695 0.10 1 36 5 5 PRO HA H 4.273 0.01 1 37 5 5 PRO HB2 H 2.133 0.01 2 38 5 5 PRO HB3 H 1.744 0.01 2 39 5 5 PRO HG2 H 2.037 0.01 2 40 5 5 PRO HG3 H 1.954 0.01 2 41 5 5 PRO HD2 H 3.757 0.01 1 42 5 5 PRO HD3 H 3.757 0.01 1 43 5 5 PRO C C 177.273 0.10 1 44 5 5 PRO CA C 65.399 0.10 1 45 5 5 PRO CB C 30.875 0.10 1 46 5 5 PRO CG C 27.859 0.10 1 47 5 5 PRO CD C 49.884 0.10 1 48 6 6 PHE H H 7.769 0.01 1 49 6 6 PHE HA H 4.255 0.01 1 50 6 6 PHE HB2 H 3.189 0.01 1 51 6 6 PHE HB3 H 3.189 0.01 1 52 6 6 PHE HD1 H 7.239 0.01 1 53 6 6 PHE HD2 H 7.239 0.01 1 54 6 6 PHE C C 177.011 0.10 1 55 6 6 PHE CA C 61.203 0.10 1 56 6 6 PHE CB C 38.703 0.10 1 57 6 6 PHE CD2 C 131.479 0.10 1 58 6 6 PHE N N 116.345 0.10 1 59 7 7 GLU H H 8.334 0.01 1 60 7 7 GLU HA H 3.972 0.01 1 61 7 7 GLU HB2 H 2.324 0.01 2 62 7 7 GLU HB3 H 2.138 0.01 2 63 7 7 GLU HG2 H 2.574 0.01 2 64 7 7 GLU HG3 H 2.370 0.01 2 65 7 7 GLU C C 177.743 0.10 1 66 7 7 GLU CA C 59.818 0.10 1 67 7 7 GLU CB C 28.080 0.10 1 68 7 7 GLU CG C 33.711 0.10 1 69 7 7 GLU N N 118.531 0.10 1 70 8 8 LEU H H 8.254 0.01 1 71 8 8 LEU HA H 4.112 0.01 1 72 8 8 LEU HB2 H 1.720 0.01 1 73 8 8 LEU HB3 H 1.720 0.01 1 74 8 8 LEU HG H 1.658 0.01 1 75 8 8 LEU HD1 H 0.875 0.01 2 76 8 8 LEU HD2 H 0.917 0.01 2 77 8 8 LEU C C 177.995 0.10 1 78 8 8 LEU CA C 58.093 0.10 1 79 8 8 LEU CB C 41.424 0.10 1 80 8 8 LEU CG C 26.991 0.10 1 81 8 8 LEU CD1 C 24.623 0.10 1 82 8 8 LEU CD2 C 24.033 0.10 1 83 8 8 LEU N N 119.001 0.10 1 84 9 9 PHE H H 8.148 0.01 1 85 9 9 PHE HA H 4.071 0.01 1 86 9 9 PHE HB2 H 3.132 0.01 1 87 9 9 PHE HB3 H 3.132 0.01 1 88 9 9 PHE HD1 H 6.942 0.01 1 89 9 9 PHE HD2 H 6.942 0.01 1 90 9 9 PHE HE1 H 7.250 0.01 1 91 9 9 PHE HE2 H 7.250 0.01 1 92 9 9 PHE HZ H 7.090 0.01 1 93 9 9 PHE C C 177.219 0.10 1 94 9 9 PHE CA C 61.496 0.10 1 95 9 9 PHE CB C 38.768 0.10 1 96 9 9 PHE CD2 C 131.166 0.10 1 97 9 9 PHE CE2 C 131.420 0.10 1 98 9 9 PHE CZ C 129.733 0.10 1 99 9 9 PHE N N 118.536 0.10 1 100 10 10 PHE H H 8.572 0.01 1 101 10 10 PHE HA H 4.067 0.01 1 102 10 10 PHE HB2 H 3.184 0.01 2 103 10 10 PHE HB3 H 3.045 0.01 2 104 10 10 PHE HD1 H 7.167 0.01 1 105 10 10 PHE HD2 H 7.167 0.01 1 106 10 10 PHE HE1 H 7.236 0.01 1 107 10 10 PHE HE2 H 7.236 0.01 1 108 10 10 PHE CA C 61.545 0.10 1 109 10 10 PHE CB C 38.850 0.10 1 110 10 10 PHE CD2 C 129.146 0.10 1 111 10 10 PHE CE2 C 130.831 0.10 1 112 10 10 PHE N N 119.124 0.10 1 113 11 11 MET H H 8.555 0.01 1 114 11 11 MET HA H 4.019 0.01 1 115 11 11 MET HB2 H 2.084 0.01 2 116 11 11 MET HB3 H 2.334 0.01 2 117 11 11 MET HG2 H 2.784 0.01 2 118 11 11 MET HG3 H 2.509 0.01 2 119 11 11 MET HE H 2.007 0.01 1 120 11 11 MET C C 178.246 0.10 1 121 11 11 MET CA C 59.255 0.10 1 122 11 11 MET CB C 32.680 0.10 1 123 11 11 MET CG C 32.727 0.10 1 124 11 11 MET CE C 17.174 0.10 1 125 11 11 MET N N 120.911 0.10 1 126 12 12 ILE H H 8.536 0.01 1 127 12 12 ILE HA H 3.560 0.01 1 128 12 12 ILE HB H 1.808 0.01 1 129 12 12 ILE HG12 H 1.736 0.01 2 130 12 12 ILE HG13 H 0.989 0.01 2 131 12 12 ILE HG2 H 0.763 0.01 1 132 12 12 ILE HD1 H 0.733 0.01 1 133 12 12 ILE C C 176.760 0.10 1 134 12 12 ILE CA C 65.194 0.10 1 135 12 12 ILE CB C 37.587 0.10 1 136 12 12 ILE CG1 C 29.118 0.10 1 137 12 12 ILE CG2 C 16.801 0.10 1 138 12 12 ILE CD1 C 13.054 0.10 1 139 12 12 ILE N N 120.842 0.10 1 140 13 13 ASN H H 8.097 0.01 1 141 13 13 ASN HA H 4.144 0.01 1 142 13 13 ASN HB2 H 2.277 0.01 1 143 13 13 ASN HB3 H 2.277 0.01 1 144 13 13 ASN HD21 H 7.071 0.01 1 145 13 13 ASN C C 176.858 0.10 1 146 13 13 ASN CA C 57.064 0.10 1 147 13 13 ASN CB C 38.939 0.10 1 148 13 13 ASN N N 117.647 0.10 1 149 14 14 THR H H 8.018 0.01 1 150 14 14 THR HA H 3.651 0.01 1 151 14 14 THR HB H 3.963 0.01 1 152 14 14 THR HG1 H 4.583 0.01 1 153 14 14 THR HG2 H 1.009 0.01 1 154 14 14 THR C C 175.252 0.10 1 155 14 14 THR CA C 67.551 0.10 1 156 14 14 THR CB C 67.810 0.10 1 157 14 14 THR CG2 C 21.263 0.10 1 158 14 14 THR N N 114.513 0.10 1 159 15 15 SER H H 7.733 0.01 1 160 15 15 SER HA H 3.986 0.01 1 161 15 15 SER HB2 H 3.982 0.01 2 162 15 15 SER HB3 H 3.632 0.01 2 163 15 15 SER C C 174.782 0.10 1 164 15 15 SER CA C 63.103 0.10 1 165 15 15 SER CB C 62.684 0.10 1 166 15 15 SER N N 117.295 0.10 1 167 16 16 ILE H H 7.747 0.01 1 168 16 16 ILE HA H 3.508 0.01 1 169 16 16 ILE HB H 1.788 0.01 1 170 16 16 ILE HG12 H 1.676 0.01 2 171 16 16 ILE HG13 H 0.898 0.01 2 172 16 16 ILE HG2 H 0.633 0.01 1 173 16 16 ILE HD1 H 0.635 0.01 1 174 16 16 ILE C C 176.694 0.10 1 175 16 16 ILE CA C 64.887 0.10 1 176 16 16 ILE CB C 37.036 0.10 1 177 16 16 ILE CG1 C 28.819 0.10 1 178 16 16 ILE CG2 C 17.241 0.10 1 179 16 16 ILE CD1 C 12.761 0.10 1 180 16 16 ILE N N 120.420 0.10 1 181 17 17 LEU H H 7.677 0.01 1 182 17 17 LEU HA H 4.007 0.01 1 183 17 17 LEU HB2 H 1.750 0.01 2 184 17 17 LEU HB3 H 1.711 0.01 2 185 17 17 LEU HG H 1.689 0.01 1 186 17 17 LEU HD1 H 0.813 0.01 2 187 17 17 LEU HD2 H 0.867 0.01 2 188 17 17 LEU C C 178.060 0.10 1 189 17 17 LEU CA C 58.262 0.10 1 190 17 17 LEU CB C 41.525 0.10 1 191 17 17 LEU CG C 26.795 0.10 1 192 17 17 LEU CD1 C 24.413 0.10 1 193 17 17 LEU CD2 C 23.878 0.10 1 194 17 17 LEU N N 119.529 0.10 1 195 18 18 LEU H H 8.087 0.01 1 196 18 18 LEU HA H 3.929 0.01 1 197 18 18 LEU HB2 H 1.879 0.01 2 198 18 18 LEU HB3 H 1.405 0.01 2 199 18 18 LEU HG H 1.777 0.01 1 200 18 18 LEU HD1 H 0.783 0.01 2 201 18 18 LEU HD2 H 0.766 0.01 2 202 18 18 LEU C C 178.016 0.10 1 203 18 18 LEU CA C 58.168 0.10 1 204 18 18 LEU CB C 41.416 0.10 1 205 18 18 LEU CG C 26.603 0.10 1 206 18 18 LEU CD1 C 24.930 0.10 1 207 18 18 LEU CD2 C 23.051 0.10 1 208 18 18 LEU N N 117.308 0.10 1 209 19 19 ILE H H 8.108 0.01 1 210 19 19 ILE HA H 3.626 0.01 1 211 19 19 ILE HB H 2.000 0.01 1 212 19 19 ILE HG12 H 1.851 0.01 2 213 19 19 ILE HG13 H 1.011 0.01 2 214 19 19 ILE HG2 H 0.877 0.01 1 215 19 19 ILE HD1 H 0.743 0.01 1 216 19 19 ILE C C 177.131 0.10 1 217 19 19 ILE CA C 65.504 0.10 1 218 19 19 ILE CB C 37.242 0.10 1 219 19 19 ILE CG1 C 29.375 0.10 1 220 19 19 ILE CG2 C 17.126 0.10 1 221 19 19 ILE CD1 C 12.725 0.10 1 222 19 19 ILE N N 118.636 0.10 1 223 20 20 PHE H H 8.448 0.01 1 224 20 20 PHE HA H 4.204 0.01 1 225 20 20 PHE HB2 H 3.265 0.01 1 226 20 20 PHE HB3 H 3.265 0.01 1 227 20 20 PHE HD2 H 7.074 0.01 1 228 20 20 PHE HE1 H 7.010 0.01 1 229 20 20 PHE HE2 H 7.010 0.01 1 230 20 20 PHE HZ H 6.950 0.01 1 231 20 20 PHE C C 176.771 0.10 1 232 20 20 PHE CA C 61.540 0.10 1 233 20 20 PHE CB C 38.503 0.10 1 234 20 20 PHE CD2 C 130.054 0.10 1 235 20 20 PHE CE2 C 128.266 0.10 1 236 20 20 PHE CZ C 129.851 0.10 1 237 20 20 PHE N N 119.349 0.10 1 238 21 21 ILE H H 8.485 0.01 1 239 21 21 ILE HA H 3.428 0.01 1 240 21 21 ILE HB H 2.051 0.01 1 241 21 21 ILE HG12 H 2.003 0.01 2 242 21 21 ILE HG13 H 1.052 0.01 2 243 21 21 ILE HG2 H 0.836 0.01 1 244 21 21 ILE HD1 H 0.796 0.01 1 245 21 21 ILE C C 176.989 0.10 1 246 21 21 ILE CA C 65.547 0.10 1 247 21 21 ILE CB C 37.354 0.10 1 248 21 21 ILE CG1 C 29.331 0.10 1 249 21 21 ILE CG2 C 16.906 0.10 1 250 21 21 ILE CD1 C 12.891 0.10 1 251 21 21 ILE N N 118.342 0.10 1 252 22 22 PHE H H 8.576 0.01 1 253 22 22 PHE HA H 4.207 0.01 1 254 22 22 PHE HB2 H 3.274 0.01 1 255 22 22 PHE HB3 H 3.274 0.01 1 256 22 22 PHE HD1 H 7.098 0.01 1 257 22 22 PHE HD2 H 7.098 0.01 1 258 22 22 PHE HE1 H 7.019 0.01 1 259 22 22 PHE HE2 H 7.019 0.01 1 260 22 22 PHE HZ H 6.957 0.01 1 261 22 22 PHE C C 176.880 0.10 1 262 22 22 PHE CA C 61.174 0.10 1 263 22 22 PHE CB C 38.432 0.10 1 264 22 22 PHE CD2 C 130.899 0.10 1 265 22 22 PHE CE2 C 130.097 0.10 1 266 22 22 PHE CZ C 128.225 0.10 1 267 22 22 PHE N N 119.166 0.10 1 268 23 23 ILE H H 8.508 0.01 1 269 23 23 ILE HA H 3.552 0.01 1 270 23 23 ILE HB H 2.091 0.01 1 271 23 23 ILE HG12 H 1.974 0.01 2 272 23 23 ILE HG13 H 1.131 0.01 2 273 23 23 ILE HG2 H 0.877 0.01 1 274 23 23 ILE HD1 H 0.821 0.01 1 275 23 23 ILE C C 177.284 0.10 1 276 23 23 ILE CA C 65.453 0.10 1 277 23 23 ILE CB C 37.112 0.10 1 278 23 23 ILE CG1 C 29.252 0.10 1 279 23 23 ILE CG2 C 17.346 0.10 1 280 23 23 ILE CD1 C 13.039 0.10 1 281 23 23 ILE N N 118.582 0.10 1 282 24 24 VAL H H 8.212 0.01 1 283 24 24 VAL HA H 3.446 0.01 1 284 24 24 VAL HB H 2.124 0.01 1 285 24 24 VAL HG1 H 0.798 0.01 2 286 24 24 VAL HG2 H 0.746 0.01 2 287 24 24 VAL C C 178.060 0.10 1 288 24 24 VAL CA C 67.298 0.10 1 289 24 24 VAL CB C 30.785 0.10 1 290 24 24 VAL CG1 C 21.547 0.10 1 291 24 24 VAL CG2 C 22.865 0.10 1 292 24 24 VAL N N 119.194 0.10 1 293 25 25 LEU H H 8.442 0.01 1 294 25 25 LEU HA H 3.956 0.01 1 295 25 25 LEU HB2 H 2.121 0.01 2 296 25 25 LEU HB3 H 1.438 0.01 2 297 25 25 LEU HG H 1.998 0.01 1 298 25 25 LEU HD1 H 0.863 0.01 2 299 25 25 LEU HD2 H 0.889 0.01 2 300 25 25 LEU C C 178.574 0.10 1 301 25 25 LEU CA C 58.254 0.10 1 302 25 25 LEU CB C 41.536 0.10 1 303 25 25 LEU CG C 26.524 0.10 1 304 25 25 LEU CD1 C 23.021 0.10 1 305 25 25 LEU CD2 C 25.971 0.10 1 306 25 25 LEU N N 119.253 0.10 1 307 26 26 LEU H H 8.639 0.01 1 308 26 26 LEU HA H 3.915 0.01 1 309 26 26 LEU HB2 H 1.627 0.01 1 310 26 26 LEU HB3 H 1.627 0.01 1 311 26 26 LEU HG H 1.523 0.01 1 312 26 26 LEU HD1 H 0.744 0.01 2 313 26 26 LEU HD2 H 0.790 0.01 2 314 26 26 LEU C C 178.770 0.10 1 315 26 26 LEU CA C 58.658 0.10 1 316 26 26 LEU CB C 41.590 0.10 1 317 26 26 LEU CG C 26.612 0.10 1 318 26 26 LEU CD1 C 24.448 0.10 1 319 26 26 LEU CD2 C 24.630 0.10 1 320 26 26 LEU N N 121.151 0.10 1 321 27 27 ILE H H 8.475 0.01 1 322 27 27 ILE HA H 3.551 0.01 1 323 27 27 ILE HB H 1.940 0.01 1 324 27 27 ILE HG12 H 1.901 0.01 2 325 27 27 ILE HG13 H 1.109 0.01 2 326 27 27 ILE HG2 H 0.840 0.01 1 327 27 27 ILE HD1 H 0.790 0.01 1 328 27 27 ILE C C 178.333 0.10 1 329 27 27 ILE CA C 65.199 0.10 1 330 27 27 ILE CB C 37.564 0.10 1 331 27 27 ILE CG1 C 29.020 0.10 1 332 27 27 ILE CG2 C 17.335 0.10 1 333 27 27 ILE CD1 C 13.721 0.10 1 334 27 27 ILE N N 118.583 0.10 1 335 28 28 HIS H H 8.415 0.01 1 336 28 28 HIS HA H 4.353 0.01 1 337 28 28 HIS HB2 H 3.171 0.01 2 338 28 28 HIS HB3 H 3.035 0.01 2 339 28 28 HIS HD2 H 7.271 0.01 1 340 28 28 HIS C C 176.498 0.10 1 341 28 28 HIS CA C 59.110 0.10 1 342 28 28 HIS CB C 28.024 0.10 1 343 28 28 HIS CD2 C 120.035 0.10 1 344 28 28 HIS N N 117.341 0.10 1 345 29 29 PHE H H 8.727 0.01 1 346 29 29 PHE HA H 4.337 0.01 1 347 29 29 PHE HB2 H 3.209 0.01 2 348 29 29 PHE HB3 H 3.012 0.01 2 349 29 29 PHE HD1 H 7.443 0.01 1 350 29 29 PHE HD2 H 7.443 0.01 1 351 29 29 PHE HE1 H 7.397 0.01 1 352 29 29 PHE HE2 H 7.397 0.01 1 353 29 29 PHE HZ H 7.314 0.01 1 354 29 29 PHE C C 176.924 0.10 1 355 29 29 PHE CA C 60.735 0.10 1 356 29 29 PHE CB C 39.449 0.10 1 357 29 29 PHE CD2 C 131.997 0.10 1 358 29 29 PHE CE2 C 130.928 0.10 1 359 29 29 PHE CZ C 129.317 0.10 1 360 29 29 PHE N N 115.694 0.10 1 361 30 30 GLU H H 8.319 0.01 1 362 30 30 GLU HA H 4.336 0.01 1 363 30 30 GLU HB2 H 1.756 0.01 2 364 30 30 GLU HB3 H 1.528 0.01 2 365 30 30 GLU HG2 H 2.278 0.01 2 366 30 30 GLU HG3 H 1.923 0.01 2 367 30 30 GLU C C 176.563 0.10 1 368 30 30 GLU CA C 55.482 0.10 1 369 30 30 GLU CB C 28.002 0.10 1 370 30 30 GLU CG C 32.105 0.10 1 371 30 30 GLU N N 115.099 0.10 1 372 31 31 GLY H H 7.850 0.01 1 373 31 31 GLY HA2 H 3.984 0.01 2 374 31 31 GLY HA3 H 3.726 0.01 2 375 31 31 GLY C C 173.766 0.10 1 376 31 31 GLY CA C 45.982 0.10 1 377 31 31 GLY N N 107.479 0.10 1 378 32 32 TRP H H 7.530 0.01 1 379 32 32 TRP HA H 4.645 0.01 1 380 32 32 TRP HB2 H 3.171 0.01 1 381 32 32 TRP HB3 H 3.171 0.01 1 382 32 32 TRP HD1 H 7.231 0.01 1 383 32 32 TRP HE3 H 7.424 0.01 1 384 32 32 TRP HZ2 H 7.446 0.01 1 385 32 32 TRP HZ3 H 6.961 0.01 1 386 32 32 TRP HH2 H 7.073 0.01 1 387 32 32 TRP C C 175.350 0.10 1 388 32 32 TRP CA C 56.455 0.10 1 389 32 32 TRP CB C 29.033 0.10 1 390 32 32 TRP CD1 C 126.097 0.10 1 391 32 32 TRP CE3 C 120.135 0.10 1 392 32 32 TRP CZ2 C 114.308 0.10 1 393 32 32 TRP CZ3 C 121.209 0.10 1 394 32 32 TRP CH2 C 123.801 0.10 1 395 32 32 TRP N N 118.981 0.10 1 396 33 33 ARG H H 7.926 0.01 1 397 33 33 ARG HA H 4.273 0.01 1 398 33 33 ARG HB2 H 1.753 0.01 2 399 33 33 ARG HB3 H 1.613 0.01 2 400 33 33 ARG HG2 H 1.333 0.01 1 401 33 33 ARG HG3 H 1.333 0.01 1 402 33 33 ARG HD2 H 3.078 0.01 1 403 33 33 ARG HD3 H 3.078 0.01 1 404 33 33 ARG HE H 7.238 0.01 1 405 33 33 ARG HH21 H 6.768 0.01 1 406 33 33 ARG HH22 H 6.768 0.01 1 407 33 33 ARG C C 174.990 0.10 1 408 33 33 ARG CA C 55.581 0.10 1 409 33 33 ARG CB C 30.661 0.10 1 410 33 33 ARG CG C 26.673 0.10 1 411 33 33 ARG CD C 43.206 0.10 1 412 33 33 ARG N N 121.186 0.10 1 413 33 33 ARG NE N 85.420 0.10 1 414 34 34 ILE H H 7.591 0.01 1 415 34 34 ILE HA H 4.126 0.01 1 416 34 34 ILE HB H 1.854 0.01 1 417 34 34 ILE HG12 H 1.465 0.01 2 418 34 34 ILE HG13 H 1.160 0.01 2 419 34 34 ILE HG2 H 0.889 0.01 1 420 34 34 ILE HD1 H 0.864 0.01 1 421 34 34 ILE CA C 60.517 0.10 1 422 34 34 ILE CB C 38.783 0.10 1 423 34 34 ILE CG1 C 27.449 0.10 1 424 34 34 ILE CG2 C 17.869 0.10 1 425 34 34 ILE CD1 C 13.517 0.10 1 426 34 34 ILE N N 119.621 0.10 1 stop_ save_