data_34108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of TLR4 transmembrane domain (624-670) in DMPG/DHPC bicelles ; _BMRB_accession_number 34108 _BMRB_flat_file_name bmr34108.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 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 828 "13C chemical shifts" 657 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-31 original BMRB . stop_ _Original_release_date 2017-08-28 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 5282.465 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; MNITSQMNKTIIGVSVLSVL VVSVVAVLVYKFYFHLMLLA GCIKYGRG ; 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 36 LEU 37 MET 38 LEU 39 LEU 40 ALA 41 GLY 42 CYS 43 ILE 44 LYS 45 TYR 46 GLY 47 ARG 48 GLY 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 BL23 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details ; 0.5 mM [U-13C; U-15N] TLR4-TM, 71 mM DHPC, 29 mM DMPG, 10 mM imidazole, 0.01 % sodium azide, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DHPC 71 mM 'natural abundance' DMPG 29 mM 'natural abundance' $entity_1 0.5 mM '[U-13C; U-15N]' imidazole 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type bicelle _Details ; 0.5 mM [U-13C; U-15N] TLR4-TM, 71 mM DHPC, 29 mM DMPC, 10 mM imidazole, 0.01 % sodium azide, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DHPC 71 mM 'natural abundance' DMPC 29 mM 'natural abundance' $entity_1 0.5 mM '[U-13C; U-15N]' imidazole 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type micelle _Details ; 0.5 mM [U-13C; U-15N] TLR4-TM, 50 mM [U-2H] DPC, 10 mM imidazole, 0.01 % sodium azide, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 50 mM [U-2H] $entity_1 0.5 mM '[U-13C; U-15N]' imidazole 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_2 _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_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 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 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' 10 . mM pH 6.0 0.1 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 'chemical shifts in DMPG/DHPC q=0.4 bicelles' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 8.458 0.020 1 2 1 1 MET HA H 4.531 0.020 1 3 1 1 MET HB2 H 2.042 0.020 2 4 1 1 MET HB3 H 1.628 0.020 2 5 1 1 MET HG2 H 2.579 0.020 2 6 1 1 MET HG3 H 2.551 0.020 2 7 1 1 MET HE H 2.491 0.020 1 8 1 1 MET C C 174.974 0.400 1 9 1 1 MET CA C 53.999 0.400 1 10 1 1 MET CB C 33.397 0.400 1 11 1 1 MET CG C 31.766 0.400 1 12 1 1 MET CE C 17.795 0.400 1 13 1 1 MET N N 127.923 0.400 1 14 2 2 ASN H H 8.592 0.020 1 15 2 2 ASN HA H 4.766 0.020 1 16 2 2 ASN HB2 H 2.888 0.020 2 17 2 2 ASN HB3 H 2.785 0.020 2 18 2 2 ASN C C 175.198 0.400 1 19 2 2 ASN CA C 52.906 0.400 1 20 2 2 ASN CB C 38.485 0.400 1 21 2 2 ASN N N 120.143 0.400 1 22 3 3 ILE H H 8.222 0.020 1 23 3 3 ILE HA H 4.251 0.020 1 24 3 3 ILE HB H 1.981 0.020 1 25 3 3 ILE HG12 H 1.521 0.020 2 26 3 3 ILE HG13 H 1.243 0.020 2 27 3 3 ILE HG2 H 0.965 0.020 1 28 3 3 ILE HD1 H 0.898 0.020 1 29 3 3 ILE C C 176.063 0.400 1 30 3 3 ILE CA C 61.504 0.400 1 31 3 3 ILE CB C 38.284 0.400 1 32 3 3 ILE CG1 C 27.236 0.400 1 33 3 3 ILE CG2 C 17.601 0.400 1 34 3 3 ILE CD1 C 12.994 0.400 1 35 3 3 ILE N N 120.672 0.400 1 36 4 4 THR H H 8.051 0.020 1 37 4 4 THR HA H 4.356 0.020 1 38 4 4 THR HB H 4.393 0.020 1 39 4 4 THR HG2 H 1.268 0.020 1 40 4 4 THR C C 175.153 0.400 1 41 4 4 THR CA C 62.239 0.400 1 42 4 4 THR CB C 69.357 0.400 1 43 4 4 THR CG2 C 21.579 0.400 1 44 4 4 THR N N 114.924 0.400 1 45 5 5 SER H H 8.167 0.020 1 46 5 5 SER HA H 4.428 0.020 1 47 5 5 SER HB2 H 4.017 0.020 2 48 5 5 SER HB3 H 3.949 0.020 2 49 5 5 SER C C 174.662 0.400 1 50 5 5 SER CA C 59.262 0.400 1 51 5 5 SER CB C 63.327 0.400 1 52 5 5 SER N N 116.805 0.400 1 53 6 6 GLN H H 8.305 0.020 1 54 6 6 GLN HA H 4.312 0.020 1 55 6 6 GLN HB2 H 2.191 0.020 2 56 6 6 GLN HB3 H 2.083 0.020 2 57 6 6 GLN HG2 H 2.427 0.020 2 58 6 6 GLN HG3 H 2.427 0.020 2 59 6 6 GLN C C 176.684 0.400 1 60 6 6 GLN CA C 56.682 0.400 1 61 6 6 GLN CB C 28.719 0.400 1 62 6 6 GLN CG C 33.595 0.400 1 63 6 6 GLN N N 120.942 0.400 1 64 7 7 MET H H 8.134 0.020 1 65 7 7 MET HA H 4.409 0.020 1 66 7 7 MET HB2 H 2.105 0.020 2 67 7 7 MET HB3 H 2.105 0.020 2 68 7 7 MET HG2 H 2.583 0.020 2 69 7 7 MET HG3 H 2.583 0.020 2 70 7 7 MET HE H 2.100 0.020 1 71 7 7 MET C C 175.938 0.400 1 72 7 7 MET CA C 56.290 0.400 1 73 7 7 MET CB C 32.704 0.400 1 74 7 7 MET CG C 32.052 0.400 1 75 7 7 MET CE C 17.000 0.400 1 76 7 7 MET N N 119.747 0.400 1 77 8 8 ASN H H 8.087 0.020 1 78 8 8 ASN HA H 4.600 0.020 1 79 8 8 ASN HB2 H 2.991 0.020 2 80 8 8 ASN HB3 H 2.885 0.020 2 81 8 8 ASN HD21 H 6.869 0.020 2 82 8 8 ASN HD22 H 7.599 0.020 2 83 8 8 ASN C C 176.233 0.400 1 84 8 8 ASN CA C 54.218 0.400 1 85 8 8 ASN CB C 38.571 0.400 1 86 8 8 ASN N N 119.215 0.400 1 87 8 8 ASN ND2 N 112.563 0.400 1 88 9 9 LYS H H 8.489 0.020 1 89 9 9 LYS HA H 3.978 0.020 1 90 9 9 LYS HB2 H 1.904 0.020 2 91 9 9 LYS HB3 H 1.992 0.020 2 92 9 9 LYS HG2 H 1.456 0.020 2 93 9 9 LYS HG3 H 1.650 0.020 2 94 9 9 LYS HD2 H 1.775 0.020 2 95 9 9 LYS HD3 H 1.775 0.020 2 96 9 9 LYS HE2 H 3.027 0.020 2 97 9 9 LYS HE3 H 3.027 0.020 2 98 9 9 LYS C C 177.745 0.400 1 99 9 9 LYS CA C 59.764 0.400 1 100 9 9 LYS CB C 32.357 0.400 1 101 9 9 LYS CG C 25.436 0.400 1 102 9 9 LYS CD C 29.299 0.400 1 103 9 9 LYS CE C 41.722 0.400 1 104 9 9 LYS N N 120.473 0.400 1 105 10 10 THR H H 8.072 0.020 1 106 10 10 THR HA H 3.962 0.020 1 107 10 10 THR HB H 4.358 0.020 1 108 10 10 THR HG1 H 1.001 0.020 1 109 10 10 THR HG2 H 1.226 0.020 1 110 10 10 THR C C 175.751 0.400 1 111 10 10 THR CA C 66.557 0.400 1 112 10 10 THR CB C 67.885 0.400 1 113 10 10 THR CG2 C 21.721 0.400 1 114 10 10 THR N N 116.731 0.400 1 115 11 11 ILE H H 8.239 0.020 1 116 11 11 ILE HA H 3.743 0.020 1 117 11 11 ILE HB H 2.027 0.020 1 118 11 11 ILE HG12 H 1.770 0.020 2 119 11 11 ILE HG13 H 1.221 0.020 2 120 11 11 ILE HG2 H 0.926 0.020 1 121 11 11 ILE HD1 H 0.920 0.020 1 122 11 11 ILE C C 179.017 0.400 1 123 11 11 ILE CA C 64.576 0.400 1 124 11 11 ILE CB C 37.237 0.400 1 125 11 11 ILE CG1 C 28.949 0.400 1 126 11 11 ILE CG2 C 17.300 0.400 1 127 11 11 ILE CD1 C 12.673 0.400 1 128 11 11 ILE N N 120.819 0.400 1 129 12 12 ILE H H 8.299 0.020 1 130 12 12 ILE HA H 3.689 0.020 1 131 12 12 ILE HB H 2.005 0.020 1 132 12 12 ILE HG12 H 1.838 0.020 2 133 12 12 ILE HG13 H 1.127 0.020 2 134 12 12 ILE HG2 H 0.917 0.020 1 135 12 12 ILE HD1 H 0.880 0.020 1 136 12 12 ILE C C 177.493 0.400 1 137 12 12 ILE CA C 65.231 0.400 1 138 12 12 ILE CB C 37.237 0.400 1 139 12 12 ILE CG1 C 28.972 0.400 1 140 12 12 ILE CG2 C 17.134 0.400 1 141 12 12 ILE CD1 C 12.706 0.400 1 142 12 12 ILE N N 121.910 0.400 1 143 13 13 GLY H H 8.577 0.020 1 144 13 13 GLY HA2 H 3.826 0.020 2 145 13 13 GLY HA3 H 3.694 0.020 2 146 13 13 GLY C C 174.896 0.400 1 147 13 13 GLY CA C 47.757 0.400 1 148 13 13 GLY N N 107.415 0.400 1 149 14 14 VAL H H 8.796 0.020 1 150 14 14 VAL HA H 3.691 0.020 1 151 14 14 VAL HB H 2.202 0.020 1 152 14 14 VAL HG1 H 0.967 0.020 2 153 14 14 VAL HG2 H 1.117 0.020 2 154 14 14 VAL C C 178.690 0.400 1 155 14 14 VAL CA C 66.325 0.400 1 156 14 14 VAL CB C 31.272 0.400 1 157 14 14 VAL CG1 C 21.416 0.400 2 158 14 14 VAL CG2 C 23.127 0.400 2 159 14 14 VAL N N 119.290 0.400 1 160 15 15 SER H H 8.338 0.020 1 161 15 15 SER HA H 4.132 0.020 1 162 15 15 SER HB2 H 3.663 0.020 2 163 15 15 SER HB3 H 3.663 0.020 2 164 15 15 SER C C 175.114 0.400 1 165 15 15 SER CA C 63.651 0.400 1 166 15 15 SER CB C 62.533 0.400 1 167 15 15 SER N N 120.083 0.400 1 168 16 16 VAL H H 8.416 0.020 1 169 16 16 VAL HA H 3.530 0.020 1 170 16 16 VAL HB H 2.188 0.020 1 171 16 16 VAL HG1 H 0.907 0.020 2 172 16 16 VAL HG2 H 1.078 0.020 2 173 16 16 VAL C C 177.260 0.400 1 174 16 16 VAL CA C 66.832 0.400 1 175 16 16 VAL CB C 31.106 0.400 1 176 16 16 VAL CG1 C 20.993 0.400 2 177 16 16 VAL CG2 C 22.802 0.400 2 178 16 16 VAL N N 120.985 0.400 1 179 17 17 LEU H H 8.215 0.020 1 180 17 17 LEU HA H 4.009 0.020 1 181 17 17 LEU HB2 H 1.785 0.020 2 182 17 17 LEU HB3 H 1.676 0.020 2 183 17 17 LEU HG H 1.789 0.020 1 184 17 17 LEU HD1 H 0.831 0.020 2 185 17 17 LEU HD2 H 0.903 0.020 2 186 17 17 LEU C C 178.130 0.400 1 187 17 17 LEU CA C 57.999 0.400 1 188 17 17 LEU CB C 41.465 0.400 1 189 17 17 LEU CG C 26.679 0.400 1 190 17 17 LEU CD1 C 23.610 0.400 2 191 17 17 LEU CD2 C 24.205 0.400 2 192 17 17 LEU N N 118.178 0.400 1 193 18 18 SER H H 8.339 0.020 1 194 18 18 SER HA H 4.095 0.020 1 195 18 18 SER HB2 H 3.692 0.020 2 196 18 18 SER HB3 H 3.475 0.020 2 197 18 18 SER C C 175.222 0.400 1 198 18 18 SER CA C 63.618 0.400 1 199 18 18 SER CB C 62.605 0.400 1 200 18 18 SER N N 114.471 0.400 1 201 19 19 VAL H H 7.895 0.020 1 202 19 19 VAL HA H 3.551 0.020 1 203 19 19 VAL HB H 2.195 0.020 1 204 19 19 VAL HG1 H 0.888 0.020 2 205 19 19 VAL HG2 H 1.062 0.020 2 206 19 19 VAL C C 178.410 0.400 1 207 19 19 VAL CA C 66.456 0.400 1 208 19 19 VAL CB C 30.974 0.400 1 209 19 19 VAL CG1 C 21.263 0.400 2 210 19 19 VAL CG2 C 22.826 0.400 2 211 19 19 VAL N N 120.464 0.400 1 212 20 20 LEU H H 8.227 0.020 1 213 20 20 LEU HA H 4.019 0.020 1 214 20 20 LEU HB2 H 1.924 0.020 2 215 20 20 LEU HB3 H 1.725 0.020 2 216 20 20 LEU HG H 1.732 0.020 1 217 20 20 LEU HD1 H 0.881 0.020 2 218 20 20 LEU HD2 H 0.838 0.020 2 219 20 20 LEU C C 177.738 0.400 1 220 20 20 LEU CA C 58.429 0.400 1 221 20 20 LEU CB C 41.373 0.400 1 222 20 20 LEU CG C 26.495 0.400 1 223 20 20 LEU CD1 C 24.290 0.400 2 224 20 20 LEU CD2 C 23.391 0.400 2 225 20 20 LEU N N 121.937 0.400 1 226 21 21 VAL H H 8.490 0.020 1 227 21 21 VAL HA H 3.486 0.020 1 228 21 21 VAL HB H 2.201 0.020 1 229 21 21 VAL HG1 H 0.888 0.020 2 230 21 21 VAL HG2 H 1.058 0.020 2 231 21 21 VAL C C 177.229 0.400 1 232 21 21 VAL CA C 67.292 0.400 1 233 21 21 VAL CB C 31.052 0.400 1 234 21 21 VAL CG1 C 21.159 0.400 2 235 21 21 VAL CG2 C 22.935 0.400 2 236 21 21 VAL N N 117.556 0.400 1 237 22 22 VAL H H 8.291 0.020 1 238 22 22 VAL HA H 3.498 0.020 1 239 22 22 VAL HB H 2.146 0.020 1 240 22 22 VAL HG1 H 0.914 0.020 2 241 22 22 VAL HG2 H 1.055 0.020 2 242 22 22 VAL C C 176.886 0.400 1 243 22 22 VAL CA C 66.885 0.400 1 244 22 22 VAL CB C 30.994 0.400 1 245 22 22 VAL CG1 C 21.209 0.400 2 246 22 22 VAL CG2 C 23.071 0.400 2 247 22 22 VAL N N 117.097 0.400 1 248 23 23 SER H H 8.112 0.020 1 249 23 23 SER HA H 4.071 0.020 1 250 23 23 SER HB2 H 3.597 0.020 2 251 23 23 SER HB3 H 3.908 0.020 2 252 23 23 SER C C 174.880 0.400 1 253 23 23 SER CA C 63.519 0.400 1 254 23 23 SER CB C 62.822 0.400 1 255 23 23 SER N N 115.347 0.400 1 256 24 24 VAL H H 8.002 0.020 1 257 24 24 VAL HA H 3.594 0.020 1 258 24 24 VAL HB H 2.266 0.020 1 259 24 24 VAL HG1 H 0.929 0.020 2 260 24 24 VAL HG2 H 1.077 0.020 2 261 24 24 VAL C C 177.337 0.400 1 262 24 24 VAL CA C 66.686 0.400 1 263 24 24 VAL CB C 31.187 0.400 1 264 24 24 VAL CG1 C 21.258 0.400 2 265 24 24 VAL CG2 C 23.048 0.400 2 266 24 24 VAL N N 120.096 0.400 1 267 25 25 VAL H H 8.232 0.020 1 268 25 25 VAL HA H 3.500 0.020 1 269 25 25 VAL HB H 2.232 0.020 1 270 25 25 VAL HG1 H 0.913 0.020 2 271 25 25 VAL HG2 H 1.041 0.020 2 272 25 25 VAL C C 176.863 0.400 1 273 25 25 VAL CA C 67.319 0.400 1 274 25 25 VAL CB C 30.907 0.400 1 275 25 25 VAL CG1 C 21.490 0.400 2 276 25 25 VAL CG2 C 23.176 0.400 2 277 25 25 VAL N N 118.473 0.400 1 278 26 26 ALA H H 8.683 0.020 1 279 26 26 ALA HA H 3.962 0.020 1 280 26 26 ALA HB H 1.530 0.020 1 281 26 26 ALA C C 178.690 0.400 1 282 26 26 ALA CA C 55.684 0.400 1 283 26 26 ALA CB C 17.954 0.400 1 284 26 26 ALA N N 120.583 0.400 1 285 27 27 VAL H H 7.966 0.020 1 286 27 27 VAL HA H 3.757 0.020 1 287 27 27 VAL HB H 2.301 0.020 1 288 27 27 VAL HG1 H 1.053 0.020 2 289 27 27 VAL HG2 H 1.160 0.020 2 290 27 27 VAL C C 177.547 0.400 1 291 27 27 VAL CA C 66.625 0.400 1 292 27 27 VAL CB C 31.109 0.400 1 293 27 27 VAL CG1 C 21.483 0.400 2 294 27 27 VAL CG2 C 23.042 0.400 2 295 27 27 VAL N N 115.937 0.400 1 296 28 28 LEU H H 8.232 0.020 1 297 28 28 LEU HA H 4.130 0.020 1 298 28 28 LEU HB2 H 2.150 0.020 2 299 28 28 LEU HB3 H 1.504 0.020 2 300 28 28 LEU HG H 2.054 0.020 1 301 28 28 LEU HD1 H 0.882 0.020 2 302 28 28 LEU HD2 H 0.926 0.020 2 303 28 28 LEU C C 178.768 0.400 1 304 28 28 LEU CA C 58.286 0.400 1 305 28 28 LEU CB C 41.579 0.400 1 306 28 28 LEU CG C 26.361 0.400 1 307 28 28 LEU CD1 C 25.681 0.400 2 308 28 28 LEU CD2 C 22.993 0.400 2 309 28 28 LEU N N 119.236 0.400 1 310 29 29 VAL H H 8.833 0.020 1 311 29 29 VAL HA H 3.694 0.020 1 312 29 29 VAL HB H 2.299 0.020 1 313 29 29 VAL HG1 H 1.022 0.020 2 314 29 29 VAL HG2 H 1.102 0.020 2 315 29 29 VAL C C 176.980 0.400 1 316 29 29 VAL CA C 66.913 0.400 1 317 29 29 VAL CB C 30.856 0.400 1 318 29 29 VAL CG1 C 21.819 0.400 2 319 29 29 VAL CG2 C 23.280 0.400 2 320 29 29 VAL N N 118.474 0.400 1 321 30 30 TYR H H 8.451 0.020 1 322 30 30 TYR HA H 4.209 0.020 1 323 30 30 TYR HB2 H 3.391 0.020 2 324 30 30 TYR HB3 H 3.124 0.020 2 325 30 30 TYR HD1 H 7.021 0.020 1 326 30 30 TYR HD2 H 7.021 0.020 1 327 30 30 TYR HE1 H 6.796 0.020 1 328 30 30 TYR HE2 H 6.796 0.020 1 329 30 30 TYR C C 177.073 0.400 1 330 30 30 TYR CA C 62.033 0.400 1 331 30 30 TYR CB C 38.455 0.400 1 332 30 30 TYR CD1 C 132.586 0.400 3 333 30 30 TYR CE1 C 117.920 0.400 3 334 30 30 TYR N N 119.971 0.400 1 335 31 31 LYS H H 8.736 0.020 1 336 31 31 LYS HA H 4.036 0.020 1 337 31 31 LYS HB2 H 2.033 0.020 2 338 31 31 LYS HB3 H 2.033 0.020 2 339 31 31 LYS HG2 H 1.254 0.020 2 340 31 31 LYS HG3 H 1.254 0.020 2 341 31 31 LYS HD2 H 1.709 0.020 2 342 31 31 LYS HD3 H 1.709 0.020 2 343 31 31 LYS HE2 H 2.976 0.020 2 344 31 31 LYS HE3 H 2.976 0.020 2 345 31 31 LYS C C 179.219 0.400 1 346 31 31 LYS CA C 58.892 0.400 1 347 31 31 LYS CB C 32.085 0.400 1 348 31 31 LYS CG C 24.823 0.400 1 349 31 31 LYS CD C 28.702 0.400 1 350 31 31 LYS CE C 41.531 0.400 1 351 31 31 LYS N N 117.027 0.400 1 352 32 32 PHE H H 8.580 0.020 1 353 32 32 PHE HA H 4.611 0.020 1 354 32 32 PHE HB2 H 3.169 0.020 2 355 32 32 PHE HB3 H 3.347 0.020 2 356 32 32 PHE HD1 H 7.174 0.020 1 357 32 32 PHE HD2 H 7.174 0.020 1 358 32 32 PHE HE1 H 7.209 0.020 1 359 32 32 PHE HE2 H 7.209 0.020 1 360 32 32 PHE HZ H 7.312 0.020 1 361 32 32 PHE C C 176.339 0.400 1 362 32 32 PHE CA C 66.887 0.400 1 363 32 32 PHE CB C 38.976 0.400 1 364 32 32 PHE CD1 C 131.469 0.400 3 365 32 32 PHE CE1 C 130.469 0.400 3 366 32 32 PHE CZ C 129.646 0.400 1 367 32 32 PHE N N 118.393 0.400 1 368 33 33 TYR H H 8.477 0.020 1 369 33 33 TYR HA H 4.022 0.020 1 370 33 33 TYR HB2 H 3.401 0.020 2 371 33 33 TYR HB3 H 3.097 0.020 2 372 33 33 TYR HD1 H 6.681 0.020 1 373 33 33 TYR HD2 H 6.681 0.020 1 374 33 33 TYR HE1 H 6.647 0.020 1 375 33 33 TYR HE2 H 6.647 0.020 1 376 33 33 TYR C C 176.358 0.400 1 377 33 33 TYR CA C 61.921 0.400 1 378 33 33 TYR CB C 38.448 0.400 1 379 33 33 TYR CD1 C 132.335 0.400 3 380 33 33 TYR CE1 C 117.849 0.400 3 381 33 33 TYR N N 120.161 0.400 1 382 34 34 PHE H H 8.376 0.020 1 383 34 34 PHE HA H 3.942 0.020 1 384 34 34 PHE HB2 H 3.050 0.020 2 385 34 34 PHE HB3 H 2.884 0.020 2 386 34 34 PHE HD1 H 7.096 0.020 1 387 34 34 PHE HD2 H 7.096 0.020 1 388 34 34 PHE HE1 H 7.260 0.020 1 389 34 34 PHE HE2 H 7.260 0.020 1 390 34 34 PHE C C 177.415 0.400 1 391 34 34 PHE CA C 61.438 0.400 1 392 34 34 PHE CB C 38.287 0.400 1 393 34 34 PHE CD1 C 131.642 0.400 3 394 34 34 PHE CE1 C 131.533 0.400 3 395 34 34 PHE N N 117.447 0.400 1 396 35 35 HIS H H 8.079 0.020 1 397 35 35 HIS HA H 4.282 0.020 1 398 35 35 HIS HB2 H 3.304 0.020 2 399 35 35 HIS HB3 H 3.350 0.020 2 400 35 35 HIS HD2 H 7.143 0.020 1 401 35 35 HIS HE1 H 8.402 0.020 1 402 35 35 HIS C C 176.684 0.400 1 403 35 35 HIS CA C 58.773 0.400 1 404 35 35 HIS CB C 28.266 0.400 1 405 35 35 HIS CD2 C 119.278 0.400 1 406 35 35 HIS CE1 C 138.045 0.400 1 407 35 35 HIS N N 116.966 0.400 1 408 36 36 LEU H H 8.182 0.020 1 409 36 36 LEU HA H 3.940 0.020 1 410 36 36 LEU HB2 H 1.637 0.020 2 411 36 36 LEU HB3 H 1.426 0.020 2 412 36 36 LEU HG H 1.568 0.020 1 413 36 36 LEU HD1 H 0.791 0.020 2 414 36 36 LEU HD2 H 0.791 0.020 2 415 36 36 LEU C C 178.255 0.400 1 416 36 36 LEU CA C 57.373 0.400 1 417 36 36 LEU CB C 41.237 0.400 1 418 36 36 LEU CG C 26.534 0.400 1 419 36 36 LEU CD1 C 24.989 0.400 2 420 36 36 LEU CD2 C 23.395 0.400 2 421 36 36 LEU N N 119.654 0.400 1 422 37 37 MET H H 8.012 0.020 1 423 37 37 MET HA H 4.129 0.020 1 424 37 37 MET HB2 H 1.884 0.020 2 425 37 37 MET HB3 H 1.948 0.020 2 426 37 37 MET HG2 H 2.299 0.020 2 427 37 37 MET HG3 H 2.117 0.020 2 428 37 37 MET HE H 1.922 0.020 1 429 37 37 MET C C 178.610 0.400 1 430 37 37 MET CA C 57.149 0.400 1 431 37 37 MET CB C 32.055 0.400 1 432 37 37 MET CG C 32.063 0.400 1 433 37 37 MET CE C 17.076 0.400 1 434 37 37 MET N N 117.262 0.400 1 435 38 38 LEU H H 7.717 0.020 1 436 38 38 LEU HA H 4.107 0.020 1 437 38 38 LEU HB2 H 1.699 0.020 2 438 38 38 LEU HB3 H 1.531 0.020 2 439 38 38 LEU HG H 1.526 0.020 1 440 38 38 LEU HD1 H 0.818 0.020 2 441 38 38 LEU HD2 H 0.833 0.020 2 442 38 38 LEU C C 179.577 0.400 1 443 38 38 LEU CA C 57.195 0.400 1 444 38 38 LEU CB C 41.482 0.400 1 445 38 38 LEU CG C 26.459 0.400 1 446 38 38 LEU CD1 C 23.457 0.400 2 447 38 38 LEU CD2 C 24.723 0.400 2 448 38 38 LEU N N 120.777 0.400 1 449 39 39 LEU H H 7.847 0.020 1 450 39 39 LEU HA H 4.121 0.020 1 451 39 39 LEU HB2 H 1.809 0.020 2 452 39 39 LEU HB3 H 1.615 0.020 2 453 39 39 LEU HG H 1.655 0.020 1 454 39 39 LEU HD1 H 0.864 0.020 2 455 39 39 LEU HD2 H 0.864 0.020 2 456 39 39 LEU C C 178.119 0.400 1 457 39 39 LEU CA C 56.759 0.400 1 458 39 39 LEU CB C 41.634 0.400 1 459 39 39 LEU CG C 26.691 0.400 1 460 39 39 LEU CD1 C 24.694 0.400 2 461 39 39 LEU CD2 C 23.431 0.400 2 462 39 39 LEU N N 120.140 0.400 1 463 40 40 ALA H H 8.104 0.020 1 464 40 40 ALA HA H 4.126 0.020 1 465 40 40 ALA HB H 1.479 0.020 1 466 40 40 ALA C C 178.488 0.400 1 467 40 40 ALA CA C 53.600 0.400 1 468 40 40 ALA CB C 18.428 0.400 1 469 40 40 ALA N N 120.062 0.400 1 470 41 41 GLY H H 7.975 0.020 1 471 41 41 GLY HA2 H 3.986 0.020 2 472 41 41 GLY C C 175.068 0.400 1 473 41 41 GLY CA C 45.873 0.400 1 474 41 41 GLY N N 104.964 0.400 1 475 42 42 CYS H H 7.953 0.020 1 476 42 42 CYS HA H 4.419 0.020 1 477 42 42 CYS HB2 H 3.008 0.020 2 478 42 42 CYS HB3 H 3.008 0.020 2 479 42 42 CYS C C 175.610 0.400 1 480 42 42 CYS CA C 59.892 0.400 1 481 42 42 CYS CB C 27.625 0.400 1 482 42 42 CYS N N 117.721 0.400 1 483 43 43 ILE H H 7.722 0.020 1 484 43 43 ILE HA H 4.094 0.020 1 485 43 43 ILE HB H 1.874 0.020 1 486 43 43 ILE HG12 H 1.515 0.020 2 487 43 43 ILE HG13 H 1.156 0.020 2 488 43 43 ILE HG2 H 0.849 0.020 1 489 43 43 ILE HD1 H 0.819 0.020 1 490 43 43 ILE C C 176.125 0.400 1 491 43 43 ILE CA C 61.458 0.400 1 492 43 43 ILE CB C 38.291 0.400 1 493 43 43 ILE CG1 C 27.282 0.400 1 494 43 43 ILE CG2 C 17.268 0.400 1 495 43 43 ILE CD1 C 12.882 0.400 1 496 43 43 ILE N N 119.501 0.400 1 497 44 44 LYS H H 8.078 0.020 1 498 44 44 LYS HA H 4.248 0.020 1 499 44 44 LYS HB2 H 1.692 0.020 2 500 44 44 LYS HB3 H 1.692 0.020 2 501 44 44 LYS HG2 H 1.327 0.020 2 502 44 44 LYS HG3 H 1.327 0.020 2 503 44 44 LYS HD2 H 1.617 0.020 2 504 44 44 LYS HD3 H 1.617 0.020 2 505 44 44 LYS HE2 H 2.955 0.020 2 506 44 44 LYS HE3 H 2.955 0.020 2 507 44 44 LYS C C 176.865 0.400 1 508 44 44 LYS CA C 56.353 0.400 1 509 44 44 LYS CB C 32.748 0.400 1 510 44 44 LYS CG C 24.423 0.400 1 511 44 44 LYS CD C 28.776 0.400 1 512 44 44 LYS CE C 41.883 0.400 1 513 44 44 LYS N N 122.670 0.400 1 514 45 45 TYR H H 7.998 0.020 1 515 45 45 TYR HA H 4.595 0.020 1 516 45 45 TYR HB2 H 3.114 0.020 2 517 45 45 TYR HB3 H 2.948 0.020 2 518 45 45 TYR HD1 H 7.158 0.020 1 519 45 45 TYR HD2 H 7.158 0.020 1 520 45 45 TYR HE1 H 6.845 0.020 1 521 45 45 TYR HE2 H 6.845 0.020 1 522 45 45 TYR C C 176.257 0.400 1 523 45 45 TYR CA C 57.819 0.400 1 524 45 45 TYR CB C 38.699 0.400 1 525 45 45 TYR CD1 C 132.974 0.400 3 526 45 45 TYR CE1 C 118.018 0.400 3 527 45 45 TYR N N 119.675 0.400 1 528 46 46 GLY H H 8.174 0.020 1 529 46 46 GLY HA2 H 3.951 0.020 2 530 46 46 GLY C C 173.419 0.400 1 531 46 46 GLY CA C 45.192 0.400 1 532 46 46 GLY N N 110.003 0.400 1 533 47 47 ARG H H 8.071 0.020 1 534 47 47 ARG HA H 4.412 0.020 1 535 47 47 ARG HB2 H 1.961 0.020 2 536 47 47 ARG HB3 H 1.783 0.020 2 537 47 47 ARG HG2 H 1.623 0.020 2 538 47 47 ARG HG3 H 1.623 0.020 2 539 47 47 ARG HD2 H 3.209 0.020 2 540 47 47 ARG HD3 H 3.209 0.020 2 541 47 47 ARG C C 175.906 0.400 1 542 47 47 ARG CA C 55.624 0.400 1 543 47 47 ARG CB C 30.691 0.400 1 544 47 47 ARG CG C 26.808 0.400 1 545 47 47 ARG CD C 43.156 0.400 1 546 47 47 ARG N N 120.033 0.400 1 547 48 48 GLY H H 7.999 0.020 1 548 48 48 GLY HA2 H 3.789 0.020 2 549 48 48 GLY C C 176.133 0.400 1 550 48 48 GLY CA C 45.796 0.400 1 551 48 48 GLY N N 115.735 0.400 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details 'chemical shifts in DMPC/DHPC q=0.4 bicelles' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 8.428 0.020 1 2 1 1 MET HA H 4.474 0.020 1 3 1 1 MET HB2 H 2.035 0.020 2 4 1 1 MET HB3 H 1.971 0.020 2 5 1 1 MET HG2 H 2.530 0.020 2 6 1 1 MET HG3 H 2.492 0.020 2 7 1 1 MET HE H 2.108 0.020 1 8 1 1 MET C C 174.944 0.400 1 9 1 1 MET CA C 53.930 0.400 1 10 1 1 MET CB C 33.262 0.400 1 11 1 1 MET CG C 31.784 0.400 1 12 1 1 MET CE C 16.752 0.400 1 13 1 1 MET N N 127.945 0.400 1 14 2 2 ASN H H 8.567 0.020 1 15 2 2 ASN HA H 4.523 0.020 1 16 2 2 ASN HB2 H 2.857 0.020 2 17 2 2 ASN HB3 H 2.796 0.020 2 18 2 2 ASN C C 174.920 0.400 1 19 2 2 ASN CA C 52.841 0.400 1 20 2 2 ASN CB C 38.279 0.400 1 21 2 2 ASN N N 120.114 0.400 1 22 3 3 ILE H H 8.209 0.020 1 23 3 3 ILE HA H 4.767 0.020 1 24 3 3 ILE HB H 1.972 0.020 1 25 3 3 ILE HG12 H 1.506 0.020 2 26 3 3 ILE HG13 H 1.211 0.020 2 27 3 3 ILE HG2 H 0.965 0.020 1 28 3 3 ILE HD1 H 0.905 0.020 1 29 3 3 ILE C C 175.999 0.400 1 30 3 3 ILE CA C 61.523 0.400 1 31 3 3 ILE CB C 38.260 0.400 1 32 3 3 ILE CG1 C 27.479 0.400 1 33 3 3 ILE CG2 C 17.587 0.400 1 34 3 3 ILE CD1 C 12.913 0.400 1 35 3 3 ILE N N 120.781 0.400 1 36 4 4 THR H H 8.031 0.020 1 37 4 4 THR HA H 4.243 0.020 1 38 4 4 THR HB H 4.326 0.020 1 39 4 4 THR HG2 H 1.278 0.020 1 40 4 4 THR C C 175.048 0.400 1 41 4 4 THR CA C 62.376 0.400 1 42 4 4 THR CB C 69.082 0.400 1 43 4 4 THR CG2 C 21.628 0.400 1 44 4 4 THR N N 115.171 0.400 1 45 5 5 SER H H 8.203 0.020 1 46 5 5 SER HA H 4.360 0.020 1 47 5 5 SER HB2 H 3.963 0.020 2 48 5 5 SER HB3 H 3.900 0.020 2 49 5 5 SER C C 175.087 0.400 1 50 5 5 SER CA C 59.309 0.400 1 51 5 5 SER CB C 63.287 0.400 1 52 5 5 SER N N 116.869 0.400 1 53 6 6 GLN H H 8.324 0.020 1 54 6 6 GLN HA H 4.369 0.020 1 55 6 6 GLN HB2 H 2.113 0.020 2 56 6 6 GLN HB3 H 1.986 0.020 2 57 6 6 GLN HG2 H 2.410 0.020 2 58 6 6 GLN HG3 H 2.410 0.020 2 59 6 6 GLN C C 176.932 0.400 1 60 6 6 GLN CA C 57.046 0.400 1 61 6 6 GLN CB C 28.952 0.400 1 62 6 6 GLN CG C 33.621 0.400 1 63 6 6 GLN N N 121.025 0.400 1 64 7 7 MET H H 8.176 0.020 1 65 7 7 MET HA H 4.319 0.020 1 66 7 7 MET HB2 H 1.959 0.020 2 67 7 7 MET HB3 H 2.091 0.020 2 68 7 7 MET HG2 H 2.552 0.020 2 69 7 7 MET HG3 H 2.512 0.020 2 70 7 7 MET HE H 2.105 0.020 1 71 7 7 MET C C 176.062 0.400 1 72 7 7 MET CA C 56.729 0.400 1 73 7 7 MET CB C 32.824 0.400 1 74 7 7 MET CG C 32.032 0.400 1 75 7 7 MET CE C 16.952 0.400 1 76 7 7 MET N N 119.776 0.400 1 77 8 8 ASN H H 8.106 0.020 1 78 8 8 ASN HA H 4.354 0.020 1 79 8 8 ASN HB2 H 2.946 0.020 2 80 8 8 ASN HB3 H 2.793 0.020 2 81 8 8 ASN C C 176.192 0.400 1 82 8 8 ASN CA C 54.734 0.400 1 83 8 8 ASN CB C 38.593 0.400 1 84 8 8 ASN N N 118.981 0.400 1 85 9 9 LYS H H 8.381 0.020 1 86 9 9 LYS HA H 3.972 0.020 1 87 9 9 LYS HB2 H 1.821 0.020 2 88 9 9 LYS HB3 H 1.910 0.020 2 89 9 9 LYS HG2 H 1.456 0.020 2 90 9 9 LYS HG3 H 1.650 0.020 2 91 9 9 LYS HD2 H 1.713 0.020 2 92 9 9 LYS HD3 H 1.713 0.020 2 93 9 9 LYS HE2 H 3.026 0.020 2 94 9 9 LYS HE3 H 3.026 0.020 2 95 9 9 LYS C C 177.787 0.400 1 96 9 9 LYS CA C 59.645 0.400 1 97 9 9 LYS CB C 32.384 0.400 1 98 9 9 LYS CG C 25.432 0.400 1 99 9 9 LYS CD C 29.305 0.400 1 100 9 9 LYS CE C 41.785 0.400 1 101 9 9 LYS N N 119.950 0.400 1 102 10 10 THR H H 8.024 0.020 1 103 10 10 THR HA H 3.995 0.020 1 104 10 10 THR HB H 4.336 0.020 1 105 10 10 THR HG1 H 4.587 0.020 1 106 10 10 THR HG2 H 1.221 0.020 1 107 10 10 THR C C 175.404 0.400 1 108 10 10 THR CA C 66.415 0.400 1 109 10 10 THR CB C 67.982 0.400 1 110 10 10 THR CG2 C 21.711 0.400 1 111 10 10 THR N N 116.354 0.400 1 112 11 11 ILE H H 8.221 0.020 1 113 11 11 ILE HA H 3.697 0.020 1 114 11 11 ILE HB H 1.906 0.020 1 115 11 11 ILE HG12 H 1.687 0.020 2 116 11 11 ILE HG13 H 1.148 0.020 2 117 11 11 ILE HG2 H 0.932 0.020 1 118 11 11 ILE HD1 H 0.915 0.020 1 119 11 11 ILE C C 178.353 0.400 1 120 11 11 ILE CA C 64.474 0.400 1 121 11 11 ILE CB C 37.234 0.400 1 122 11 11 ILE CG1 C 28.849 0.400 1 123 11 11 ILE CG2 C 17.302 0.400 1 124 11 11 ILE CD1 C 12.675 0.400 1 125 11 11 ILE N N 120.734 0.400 1 126 12 12 ILE H H 8.253 0.020 1 127 12 12 ILE HA H 3.709 0.020 1 128 12 12 ILE HB H 1.902 0.020 1 129 12 12 ILE HG12 H 1.735 0.020 2 130 12 12 ILE HG13 H 1.094 0.020 2 131 12 12 ILE HG2 H 0.905 0.020 1 132 12 12 ILE HD1 H 0.876 0.020 1 133 12 12 ILE C C 177.282 0.400 1 134 12 12 ILE CA C 64.993 0.400 1 135 12 12 ILE CB C 37.545 0.400 1 136 12 12 ILE CG1 C 28.802 0.400 1 137 12 12 ILE CG2 C 17.262 0.400 1 138 12 12 ILE CD1 C 12.599 0.400 1 139 12 12 ILE N N 121.829 0.400 1 140 13 13 GLY H H 8.522 0.020 1 141 13 13 GLY HA3 H 3.709 0.020 2 142 13 13 GLY C C 174.737 0.400 1 143 13 13 GLY CA C 47.643 0.400 1 144 13 13 GLY N N 107.470 0.400 1 145 14 14 VAL H H 8.719 0.020 1 146 14 14 VAL HA H 3.720 0.020 1 147 14 14 VAL HB H 2.168 0.020 1 148 14 14 VAL HG1 H 0.967 0.020 2 149 14 14 VAL HG2 H 1.105 0.020 2 150 14 14 VAL C C 178.434 0.400 1 151 14 14 VAL CA C 66.166 0.400 1 152 14 14 VAL CB C 31.371 0.400 1 153 14 14 VAL CG1 C 21.357 0.400 2 154 14 14 VAL CG2 C 23.026 0.400 2 155 14 14 VAL N N 119.151 0.400 1 156 15 15 SER H H 8.287 0.020 1 157 15 15 SER HA H 4.098 0.020 1 158 15 15 SER HB2 H 3.720 0.020 2 159 15 15 SER C C 174.966 0.400 1 160 15 15 SER CA C 63.399 0.400 1 161 15 15 SER CB C 62.533 0.400 1 162 15 15 SER N N 119.892 0.400 1 163 16 16 VAL H H 8.421 0.020 1 164 16 16 VAL HA H 3.698 0.020 1 165 16 16 VAL HB H 2.168 0.020 1 166 16 16 VAL HG1 H 0.901 0.020 2 167 16 16 VAL HG2 H 1.078 0.020 2 168 16 16 VAL C C 177.128 0.400 1 169 16 16 VAL CA C 66.737 0.400 1 170 16 16 VAL CB C 31.106 0.400 1 171 16 16 VAL CG1 C 21.143 0.400 2 172 16 16 VAL CG2 C 22.893 0.400 2 173 16 16 VAL N N 121.186 0.400 1 174 17 17 LEU H H 8.234 0.020 1 175 17 17 LEU HA H 3.943 0.020 1 176 17 17 LEU HB2 H 1.721 0.020 2 177 17 17 LEU HB3 H 1.653 0.020 2 178 17 17 LEU HG H 1.716 0.020 1 179 17 17 LEU HD1 H 0.841 0.020 2 180 17 17 LEU HD2 H 0.904 0.020 2 181 17 17 LEU C C 178.036 0.400 1 182 17 17 LEU CA C 57.993 0.400 1 183 17 17 LEU CB C 41.514 0.400 1 184 17 17 LEU CG C 26.674 0.400 1 185 17 17 LEU CD1 C 23.572 0.400 2 186 17 17 LEU CD2 C 24.186 0.400 2 187 17 17 LEU N N 118.259 0.400 1 188 18 18 SER H H 8.295 0.020 1 189 18 18 SER HA H 3.998 0.020 1 190 18 18 SER HB2 H 3.639 0.020 2 191 18 18 SER HB3 H 3.602 0.020 2 192 18 18 SER C C 174.993 0.400 1 193 18 18 SER CA C 63.452 0.400 1 194 18 18 SER CB C 62.605 0.400 1 195 18 18 SER N N 114.215 0.400 1 196 19 19 VAL H H 7.860 0.020 1 197 19 19 VAL HA H 3.621 0.020 1 198 19 19 VAL HB H 2.245 0.020 1 199 19 19 VAL HG1 H 0.880 0.020 2 200 19 19 VAL HG2 H 1.069 0.020 2 201 19 19 VAL C C 178.339 0.400 1 202 19 19 VAL CA C 66.387 0.400 1 203 19 19 VAL CB C 30.974 0.400 1 204 19 19 VAL CG1 C 21.227 0.400 2 205 19 19 VAL CG2 C 22.972 0.400 2 206 19 19 VAL N N 120.536 0.400 1 207 20 20 LEU H H 8.258 0.020 1 208 20 20 LEU HA H 4.061 0.020 1 209 20 20 LEU HB2 H 1.839 0.020 2 210 20 20 LEU HB3 H 1.602 0.020 2 211 20 20 LEU HG H 1.732 0.020 1 212 20 20 LEU HD1 H 0.879 0.020 2 213 20 20 LEU HD2 H 0.781 0.020 2 214 20 20 LEU C C 177.594 0.400 1 215 20 20 LEU CA C 58.445 0.400 1 216 20 20 LEU CB C 41.308 0.400 1 217 20 20 LEU CG C 26.495 0.400 1 218 20 20 LEU CD1 C 24.232 0.400 2 219 20 20 LEU CD2 C 23.497 0.400 2 220 20 20 LEU N N 122.025 0.400 1 221 21 21 VAL H H 8.495 0.020 1 222 21 21 VAL HA H 3.428 0.020 1 223 21 21 VAL HB H 2.212 0.020 1 224 21 21 VAL HG1 H 0.918 0.020 2 225 21 21 VAL HG2 H 1.062 0.020 2 226 21 21 VAL C C 177.061 0.400 1 227 21 21 VAL CA C 67.274 0.400 1 228 21 21 VAL CB C 31.052 0.400 1 229 21 21 VAL CG1 C 21.060 0.400 2 230 21 21 VAL CG2 C 22.972 0.400 2 231 21 21 VAL N N 117.515 0.400 1 232 22 22 VAL H H 8.260 0.020 1 233 22 22 VAL HA H 3.500 0.020 1 234 22 22 VAL HB H 2.212 0.020 1 235 22 22 VAL HG1 H 0.930 0.020 2 236 22 22 VAL HG2 H 1.073 0.020 2 237 22 22 VAL C C 176.757 0.400 1 238 22 22 VAL CA C 66.913 0.400 1 239 22 22 VAL CB C 31.029 0.400 1 240 22 22 VAL CG1 C 21.255 0.400 2 241 22 22 VAL CG2 C 23.046 0.400 2 242 22 22 VAL N N 116.979 0.400 1 243 23 23 SER H H 8.109 0.020 1 244 23 23 SER HA H 4.072 0.020 1 245 23 23 SER HB2 H 3.555 0.020 2 246 23 23 SER C C 174.697 0.400 1 247 23 23 SER CA C 63.445 0.400 1 248 23 23 SER CB C 62.733 0.400 1 249 23 23 SER N N 115.204 0.400 1 250 24 24 VAL H H 8.028 0.020 1 251 24 24 VAL HA H 3.643 0.020 1 252 24 24 VAL HB H 2.267 0.020 1 253 24 24 VAL HG1 H 0.910 0.020 2 254 24 24 VAL HG2 H 1.085 0.020 2 255 24 24 VAL C C 177.188 0.400 1 256 24 24 VAL CA C 66.695 0.400 1 257 24 24 VAL CB C 31.097 0.400 1 258 24 24 VAL CG1 C 21.125 0.400 2 259 24 24 VAL CG2 C 22.998 0.400 2 260 24 24 VAL N N 120.207 0.400 1 261 25 25 VAL H H 8.202 0.020 1 262 25 25 VAL HA H 3.532 0.020 1 263 25 25 VAL HB H 2.217 0.020 1 264 25 25 VAL HG1 H 0.910 0.020 2 265 25 25 VAL HG2 H 1.057 0.020 2 266 25 25 VAL C C 176.703 0.400 1 267 25 25 VAL CA C 67.204 0.400 1 268 25 25 VAL CB C 30.907 0.400 1 269 25 25 VAL CG1 C 21.562 0.400 2 270 25 25 VAL CG2 C 23.198 0.400 2 271 25 25 VAL N N 118.463 0.400 1 272 26 26 ALA H H 8.661 0.020 1 273 26 26 ALA HA H 3.913 0.020 1 274 26 26 ALA HB H 1.530 0.020 1 275 26 26 ALA C C 178.622 0.400 1 276 26 26 ALA CA C 55.707 0.400 1 277 26 26 ALA CB C 17.856 0.400 1 278 26 26 ALA N N 120.467 0.400 1 279 27 27 VAL H H 8.008 0.020 1 280 27 27 VAL HA H 3.623 0.020 1 281 27 27 VAL HB H 2.280 0.020 1 282 27 27 VAL HG1 H 1.053 0.020 2 283 27 27 VAL HG2 H 1.166 0.020 2 284 27 27 VAL C C 177.464 0.400 1 285 27 27 VAL CA C 66.664 0.400 1 286 27 27 VAL CB C 31.109 0.400 1 287 27 27 VAL CG1 C 21.469 0.400 2 288 27 27 VAL CG2 C 23.060 0.400 2 289 27 27 VAL N N 116.233 0.400 1 290 28 28 LEU H H 8.254 0.020 1 291 28 28 LEU HA H 4.070 0.020 1 292 28 28 LEU HB2 H 2.116 0.020 2 293 28 28 LEU HB3 H 1.459 0.020 2 294 28 28 LEU HG H 2.008 0.020 1 295 28 28 LEU HD1 H 0.885 0.020 2 296 28 28 LEU HD2 H 0.909 0.020 2 297 28 28 LEU C C 178.676 0.400 1 298 28 28 LEU CA C 58.276 0.400 1 299 28 28 LEU CB C 41.510 0.400 1 300 28 28 LEU CG C 26.361 0.400 1 301 28 28 LEU CD1 C 25.498 0.400 2 302 28 28 LEU CD2 C 22.972 0.400 2 303 28 28 LEU N N 119.486 0.400 1 304 29 29 VAL H H 8.818 0.020 1 305 29 29 VAL HA H 3.613 0.020 1 306 29 29 VAL HB H 2.265 0.020 1 307 29 29 VAL HG1 H 1.021 0.020 2 308 29 29 VAL HG2 H 1.104 0.020 2 309 29 29 VAL C C 177.114 0.400 1 310 29 29 VAL CA C 67.015 0.400 1 311 29 29 VAL CB C 30.856 0.400 1 312 29 29 VAL CG1 C 21.757 0.400 2 313 29 29 VAL CG2 C 23.237 0.400 2 314 29 29 VAL N N 118.448 0.400 1 315 30 30 TYR H H 8.530 0.020 1 316 30 30 TYR HA H 4.325 0.020 1 317 30 30 TYR HB2 H 3.326 0.020 2 318 30 30 TYR HB3 H 3.141 0.020 2 319 30 30 TYR HD1 H 6.956 0.020 1 320 30 30 TYR HD2 H 6.956 0.020 1 321 30 30 TYR HE1 H 6.739 0.020 1 322 30 30 TYR HE2 H 6.739 0.020 1 323 30 30 TYR C C 176.966 0.400 1 324 30 30 TYR CA C 62.110 0.400 1 325 30 30 TYR CB C 38.420 0.400 1 326 30 30 TYR CD1 C 132.756 0.400 3 327 30 30 TYR CE1 C 117.919 0.400 3 328 30 30 TYR N N 120.339 0.400 1 329 31 31 LYS H H 8.834 0.020 1 330 31 31 LYS HA H 3.950 0.020 1 331 31 31 LYS HB2 H 1.576 0.020 2 332 31 31 LYS HB3 H 1.576 0.020 2 333 31 31 LYS HG2 H 1.259 0.020 2 334 31 31 LYS HG3 H 1.259 0.020 2 335 31 31 LYS HD2 H 1.617 0.020 2 336 31 31 LYS HD3 H 1.617 0.020 2 337 31 31 LYS HE2 H 2.979 0.020 2 338 31 31 LYS HE3 H 2.979 0.020 2 339 31 31 LYS C C 179.188 0.400 1 340 31 31 LYS CA C 58.994 0.400 1 341 31 31 LYS CB C 32.083 0.400 1 342 31 31 LYS CG C 24.853 0.400 1 343 31 31 LYS CD C 28.607 0.400 1 344 31 31 LYS CE C 41.596 0.400 1 345 31 31 LYS N N 117.416 0.400 1 346 32 32 PHE H H 8.664 0.020 1 347 32 32 PHE HA H 4.503 0.020 1 348 32 32 PHE HB2 H 3.254 0.020 2 349 32 32 PHE HB3 H 3.339 0.020 2 350 32 32 PHE HD1 H 7.234 0.020 1 351 32 32 PHE HD2 H 7.234 0.020 1 352 32 32 PHE HE1 H 7.161 0.020 1 353 32 32 PHE HE2 H 7.161 0.020 1 354 32 32 PHE C C 176.339 0.400 1 355 32 32 PHE CA C 60.546 0.400 1 356 32 32 PHE CB C 38.881 0.400 1 357 32 32 PHE CE1 C 130.633 0.400 3 358 32 32 PHE N N 119.853 0.400 1 359 33 33 TYR H H 8.673 0.020 1 360 33 33 TYR HA H 4.014 0.020 1 361 33 33 TYR HB2 H 3.022 0.020 2 362 33 33 TYR HB3 H 3.022 0.020 2 363 33 33 TYR HD1 H 6.627 0.020 1 364 33 33 TYR HD2 H 6.627 0.020 1 365 33 33 TYR HE1 H 6.596 0.020 1 366 33 33 TYR HE2 H 6.596 0.020 1 367 33 33 TYR C C 176.320 0.400 1 368 33 33 TYR CA C 61.749 0.400 1 369 33 33 TYR CB C 38.322 0.400 1 370 33 33 TYR CD1 C 132.656 0.400 3 371 33 33 TYR CE1 C 118.001 0.400 3 372 33 33 TYR N N 120.348 0.400 1 373 34 34 PHE H H 8.564 0.020 1 374 34 34 PHE HA H 3.869 0.020 1 375 34 34 PHE HB2 H 2.958 0.020 2 376 34 34 PHE HB3 H 2.884 0.020 2 377 34 34 PHE HD1 H 7.067 0.020 1 378 34 34 PHE HD2 H 7.067 0.020 1 379 34 34 PHE HE1 H 7.233 0.020 1 380 34 34 PHE HE2 H 7.233 0.020 1 381 34 34 PHE C C 177.316 0.400 1 382 34 34 PHE CA C 61.405 0.400 1 383 34 34 PHE CB C 38.338 0.400 1 384 34 34 PHE CD1 C 131.756 0.400 3 385 34 34 PHE CE1 C 131.567 0.400 3 386 34 34 PHE N N 117.699 0.400 1 387 35 35 HIS H H 8.076 0.020 1 388 35 35 HIS HA H 4.275 0.020 1 389 35 35 HIS HB2 H 3.278 0.020 2 390 35 35 HIS HB3 H 3.205 0.020 2 391 35 35 HIS HD2 H 7.170 0.020 1 392 35 35 HIS HE1 H 8.766 0.020 1 393 35 35 HIS C C 176.367 0.400 1 394 35 35 HIS CA C 59.060 0.400 1 395 35 35 HIS CB C 27.946 0.400 1 396 35 35 HIS CD2 C 119.524 0.400 1 397 35 35 HIS CE1 C 137.342 0.400 1 398 35 35 HIS N N 116.423 0.400 1 399 36 36 LEU H H 8.236 0.020 1 400 36 36 LEU HA H 3.940 0.020 1 401 36 36 LEU HB2 H 1.637 0.020 2 402 36 36 LEU HB3 H 1.419 0.020 2 403 36 36 LEU HG H 1.568 0.020 1 404 36 36 LEU HD1 H 0.759 0.020 2 405 36 36 LEU HD2 H 0.804 0.020 2 406 36 36 LEU C C 178.023 0.400 1 407 36 36 LEU CA C 57.583 0.400 1 408 36 36 LEU CB C 41.177 0.400 1 409 36 36 LEU CG C 26.534 0.400 1 410 36 36 LEU CD1 C 24.856 0.400 2 411 36 36 LEU CD2 C 23.479 0.400 2 412 36 36 LEU N N 120.102 0.400 1 413 37 37 MET H H 8.011 0.020 1 414 37 37 MET HA H 3.984 0.020 1 415 37 37 MET HB2 H 1.650 0.020 2 416 37 37 MET HB3 H 1.893 0.020 2 417 37 37 MET HG2 H 2.250 0.020 2 418 37 37 MET HG3 H 1.991 0.020 2 419 37 37 MET HE H 1.900 0.020 1 420 37 37 MET C C 178.610 0.400 1 421 37 37 MET CA C 57.352 0.400 1 422 37 37 MET CG C 32.049 0.400 1 423 37 37 MET CE C 17.160 0.400 1 424 37 37 MET N N 117.017 0.400 1 425 38 38 LEU H H 7.683 0.020 1 426 38 38 LEU HA H 4.065 0.020 1 427 38 38 LEU HB2 H 1.699 0.020 2 428 38 38 LEU HB3 H 1.531 0.020 2 429 38 38 LEU HG H 1.526 0.020 1 430 38 38 LEU HD1 H 0.762 0.020 2 431 38 38 LEU HD2 H 0.802 0.020 2 432 38 38 LEU C C 179.464 0.400 1 433 38 38 LEU CA C 57.187 0.400 1 434 38 38 LEU CB C 41.482 0.400 1 435 38 38 LEU CG C 26.459 0.400 1 436 38 38 LEU CD1 C 23.396 0.400 2 437 38 38 LEU CD2 C 24.744 0.400 2 438 38 38 LEU N N 120.664 0.400 1 439 39 39 LEU H H 7.819 0.020 1 440 39 39 LEU HA H 4.065 0.020 1 441 39 39 LEU HB2 H 1.750 0.020 2 442 39 39 LEU HB3 H 1.638 0.020 2 443 39 39 LEU HG H 1.655 0.020 1 444 39 39 LEU HD1 H 0.862 0.020 2 445 39 39 LEU HD2 H 0.865 0.020 2 446 39 39 LEU C C 177.989 0.400 1 447 39 39 LEU CA C 56.957 0.400 1 448 39 39 LEU CB C 41.634 0.400 1 449 39 39 LEU CG C 26.691 0.400 1 450 39 39 LEU CD1 C 24.688 0.400 2 451 39 39 LEU CD2 C 23.432 0.400 2 452 39 39 LEU N N 120.260 0.400 1 453 40 40 ALA H H 8.157 0.020 1 454 40 40 ALA HA H 4.072 0.020 1 455 40 40 ALA HB H 1.480 0.020 1 456 40 40 ALA C C 178.346 0.400 1 457 40 40 ALA CA C 53.590 0.400 1 458 40 40 ALA CB C 18.426 0.400 1 459 40 40 ALA N N 119.802 0.400 1 460 41 41 GLY H H 7.938 0.020 1 461 41 41 GLY HA2 H 3.995 0.020 2 462 41 41 GLY C C 174.731 0.400 1 463 41 41 GLY CA C 45.801 0.400 1 464 41 41 GLY N N 104.635 0.400 1 465 42 42 CYS H H 7.955 0.020 1 466 42 42 CYS HA H 4.435 0.020 1 467 42 42 CYS HB2 H 2.917 0.020 2 468 42 42 CYS HB3 H 3.064 0.020 2 469 42 42 CYS C C 174.710 0.400 1 470 42 42 CYS CA C 59.887 0.400 1 471 42 42 CYS CB C 27.256 0.400 1 472 42 42 CYS N N 117.652 0.400 1 473 43 43 ILE H H 7.670 0.020 1 474 43 43 ILE HA H 4.081 0.020 1 475 43 43 ILE HB H 1.842 0.020 1 476 43 43 ILE HG12 H 1.474 0.020 2 477 43 43 ILE HG13 H 1.134 0.020 2 478 43 43 ILE HG2 H 0.833 0.020 1 479 43 43 ILE HD1 H 0.815 0.020 1 480 43 43 ILE C C 175.316 0.400 1 481 43 43 ILE CA C 61.386 0.400 1 482 43 43 ILE CB C 38.459 0.400 1 483 43 43 ILE CG1 C 27.725 0.400 1 484 43 43 ILE CG2 C 17.267 0.400 1 485 43 43 ILE CD1 C 12.865 0.400 1 486 43 43 ILE N N 119.249 0.400 1 487 44 44 LYS H H 8.083 0.020 1 488 44 44 LYS HA H 4.047 0.020 1 489 44 44 LYS HB2 H 1.684 0.020 2 490 44 44 LYS HB3 H 1.684 0.020 2 491 44 44 LYS HG2 H 1.325 0.020 2 492 44 44 LYS HD2 H 1.453 0.020 2 493 44 44 LYS HD3 H 1.453 0.020 2 494 44 44 LYS HE2 H 2.965 0.020 2 495 44 44 LYS HE3 H 2.965 0.020 2 496 44 44 LYS C C 175.875 0.400 1 497 44 44 LYS CA C 56.154 0.400 1 498 44 44 LYS CB C 32.465 0.400 1 499 44 44 LYS CG C 24.374 0.400 1 500 44 44 LYS CD C 28.831 0.400 1 501 44 44 LYS CE C 41.848 0.400 1 502 44 44 LYS N N 122.788 0.400 1 503 45 45 TYR H H 8.040 0.020 1 504 45 45 TYR HA H 4.556 0.020 1 505 45 45 TYR HB2 H 3.098 0.020 2 506 45 45 TYR HB3 H 2.939 0.020 2 507 45 45 TYR HD1 H 7.104 0.020 1 508 45 45 TYR HD2 H 7.104 0.020 1 509 45 45 TYR HE1 H 6.786 0.020 1 510 45 45 TYR HE2 H 6.786 0.020 1 511 45 45 TYR C C 175.889 0.400 1 512 45 45 TYR CA C 57.800 0.400 1 513 45 45 TYR CB C 38.636 0.400 1 514 45 45 TYR CD1 C 133.082 0.400 3 515 45 45 TYR CE1 C 118.141 0.400 3 516 45 45 TYR N N 119.893 0.400 1 517 46 46 GLY H H 8.177 0.020 1 518 46 46 GLY HA2 H 3.927 0.020 2 519 46 46 GLY C C 173.445 0.400 1 520 46 46 GLY CA C 45.150 0.400 1 521 46 46 GLY N N 109.953 0.400 1 522 47 47 ARG H H 8.066 0.020 1 523 47 47 ARG HA H 4.366 0.020 1 524 47 47 ARG HB2 H 1.912 0.020 2 525 47 47 ARG HB3 H 1.739 0.020 2 526 47 47 ARG HG2 H 1.623 0.020 2 527 47 47 ARG HG3 H 1.623 0.020 2 528 47 47 ARG C C 175.471 0.400 1 529 47 47 ARG CA C 55.553 0.400 1 530 47 47 ARG CB C 30.705 0.400 1 531 47 47 ARG CG C 26.808 0.400 1 532 47 47 ARG N N 119.942 0.400 1 533 48 48 GLY H H 8.031 0.020 1 534 48 48 GLY HA2 H 3.786 0.020 2 535 48 48 GLY C C 178.085 0.400 1 536 48 48 GLY CA C 45.598 0.400 1 537 48 48 GLY N N 115.025 0.400 1 stop_ save_ save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details 'chemical shifts in DPC q=0.4 bicelles' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 8.609 0.020 1 2 1 1 MET HA H 4.474 0.020 1 3 1 1 MET HB2 H 2.089 0.020 2 4 1 1 MET HB3 H 2.022 0.020 2 5 1 1 MET HG2 H 2.583 0.020 2 6 1 1 MET HG3 H 2.543 0.020 2 7 1 1 MET HE H 2.090 0.020 1 8 1 1 MET C C 174.974 0.400 1 9 1 1 MET CA C 53.999 0.400 1 10 1 1 MET CB C 33.338 0.400 1 11 1 1 MET CG C 31.910 0.400 1 12 1 1 MET CE C 16.841 0.400 1 13 1 1 MET N N 128.198 0.400 1 14 2 2 ASN H H 8.665 0.020 1 15 2 2 ASN HA H 4.736 0.020 1 16 2 2 ASN HB2 H 2.909 0.020 2 17 2 2 ASN HB3 H 2.806 0.020 2 18 2 2 ASN C C 175.318 0.400 1 19 2 2 ASN CA C 52.973 0.400 1 20 2 2 ASN CB C 38.263 0.400 1 21 2 2 ASN N N 120.085 0.400 1 22 3 3 ILE H H 8.349 0.020 1 23 3 3 ILE HA H 4.162 0.020 1 24 3 3 ILE HB H 1.960 0.020 1 25 3 3 ILE HG12 H 1.540 0.020 2 26 3 3 ILE HG13 H 1.255 0.020 2 27 3 3 ILE HG2 H 0.963 0.020 1 28 3 3 ILE HD1 H 0.905 0.020 1 29 3 3 ILE C C 176.143 0.400 1 30 3 3 ILE CA C 62.058 0.400 1 31 3 3 ILE CB C 38.260 0.400 1 32 3 3 ILE CG1 C 27.593 0.400 1 33 3 3 ILE CG2 C 17.655 0.400 1 34 3 3 ILE CD1 C 13.115 0.400 1 35 3 3 ILE N N 120.668 0.400 1 36 4 4 THR H H 8.086 0.020 1 37 4 4 THR HA H 4.243 0.020 1 38 4 4 THR HB H 4.326 0.020 1 39 4 4 THR HG2 H 1.264 0.020 1 40 4 4 THR C C 175.235 0.400 1 41 4 4 THR CA C 62.759 0.400 1 42 4 4 THR CB C 69.082 0.400 1 43 4 4 THR CG2 C 21.713 0.400 1 44 4 4 THR N N 113.278 0.400 1 45 5 5 SER H H 8.033 0.020 1 46 5 5 SER HA H 4.360 0.020 1 47 5 5 SER HB2 H 3.963 0.020 2 48 5 5 SER HB3 H 3.900 0.020 2 49 5 5 SER C C 174.662 0.400 1 50 5 5 SER CA C 59.396 0.400 1 51 5 5 SER CB C 63.287 0.400 1 52 5 5 SER N N 116.252 0.400 1 53 6 6 GLN H H 8.094 0.020 1 54 6 6 GLN HA H 4.307 0.020 1 55 6 6 GLN HB2 H 2.226 0.020 2 56 6 6 GLN HB3 H 2.012 0.020 2 57 6 6 GLN HG2 H 2.391 0.020 2 58 6 6 GLN HG3 H 2.391 0.020 2 59 6 6 GLN C C 175.895 0.400 1 60 6 6 GLN CA C 55.725 0.400 1 61 6 6 GLN CB C 29.003 0.400 1 62 6 6 GLN CG C 33.630 0.400 1 63 6 6 GLN N N 119.954 0.400 1 64 7 7 MET H H 7.923 0.020 1 65 7 7 MET HA H 4.319 0.020 1 66 7 7 MET HB2 H 2.011 0.020 2 67 7 7 MET HB3 H 2.118 0.020 2 68 7 7 MET HG2 H 2.615 0.020 2 69 7 7 MET HG3 H 2.547 0.020 2 70 7 7 MET HE H 2.070 0.020 1 71 7 7 MET C C 174.905 0.400 1 72 7 7 MET CA C 55.791 0.400 1 73 7 7 MET CB C 33.029 0.400 1 74 7 7 MET CG C 32.196 0.400 1 75 7 7 MET CE C 17.113 0.400 1 76 7 7 MET N N 118.874 0.400 1 77 8 8 ASN H H 7.848 0.020 1 78 8 8 ASN HA H 4.609 0.020 1 79 8 8 ASN HB2 H 2.914 0.020 2 80 8 8 ASN HB3 H 2.798 0.020 2 81 8 8 ASN C C 175.565 0.400 1 82 8 8 ASN CA C 53.182 0.400 1 83 8 8 ASN CB C 38.698 0.400 1 84 8 8 ASN N N 118.441 0.400 1 85 9 9 LYS H H 8.682 0.020 1 86 9 9 LYS HA H 3.960 0.020 1 87 9 9 LYS HB2 H 1.865 0.020 2 88 9 9 LYS HB3 H 1.980 0.020 2 89 9 9 LYS HG2 H 1.451 0.020 2 90 9 9 LYS HG3 H 1.706 0.020 2 91 9 9 LYS HD2 H 1.766 0.020 2 92 9 9 LYS HD3 H 1.766 0.020 2 93 9 9 LYS HE2 H 3.013 0.020 2 94 9 9 LYS HE3 H 3.013 0.020 2 95 9 9 LYS C C 177.150 0.400 1 96 9 9 LYS CA C 59.664 0.400 1 97 9 9 LYS CB C 32.455 0.400 1 98 9 9 LYS CG C 25.510 0.400 1 99 9 9 LYS CD C 29.307 0.400 1 100 9 9 LYS CE C 41.573 0.400 1 101 9 9 LYS N N 120.492 0.400 1 102 10 10 THR H H 8.043 0.020 1 103 10 10 THR HA H 3.976 0.020 1 104 10 10 THR HB H 4.246 0.020 1 105 10 10 THR HG1 H 4.587 0.020 1 106 10 10 THR HG2 H 1.201 0.020 1 107 10 10 THR C C 175.367 0.400 1 108 10 10 THR CA C 66.361 0.400 1 109 10 10 THR CB C 67.982 0.400 1 110 10 10 THR CG2 C 21.778 0.400 1 111 10 10 THR N N 115.900 0.400 1 112 11 11 ILE H H 8.120 0.020 1 113 11 11 ILE HA H 3.779 0.020 1 114 11 11 ILE HB H 1.972 0.020 1 115 11 11 ILE HG12 H 1.716 0.020 2 116 11 11 ILE HG13 H 1.214 0.020 2 117 11 11 ILE HG2 H 0.965 0.020 1 118 11 11 ILE HD1 H 0.939 0.020 1 119 11 11 ILE C C 178.264 0.400 1 120 11 11 ILE CA C 63.948 0.400 1 121 11 11 ILE CB C 37.536 0.400 1 122 11 11 ILE CG1 C 28.849 0.400 1 123 11 11 ILE CG2 C 17.416 0.400 1 124 11 11 ILE CD1 C 12.622 0.400 1 125 11 11 ILE N N 120.211 0.400 1 126 12 12 ILE H H 8.160 0.020 1 127 12 12 ILE HA H 3.680 0.020 1 128 12 12 ILE HB H 1.970 0.020 1 129 12 12 ILE HG12 H 1.778 0.020 2 130 12 12 ILE HG13 H 1.131 0.020 2 131 12 12 ILE HG2 H 0.918 0.020 1 132 12 12 ILE HD1 H 0.865 0.020 1 133 12 12 ILE C C 176.992 0.400 1 134 12 12 ILE CA C 64.895 0.400 1 135 12 12 ILE CB C 37.243 0.400 1 136 12 12 ILE CG1 C 28.802 0.400 1 137 12 12 ILE CG2 C 17.337 0.400 1 138 12 12 ILE CD1 C 12.814 0.400 1 139 12 12 ILE N N 121.477 0.400 1 140 13 13 GLY H H 8.491 0.020 1 141 13 13 GLY HA3 H 3.697 0.020 2 142 13 13 GLY C C 174.277 0.400 1 143 13 13 GLY CA C 47.578 0.400 1 144 13 13 GLY N N 106.791 0.400 1 145 14 14 VAL H H 8.598 0.020 1 146 14 14 VAL HA H 3.748 0.020 1 147 14 14 VAL HB H 2.156 0.020 1 148 14 14 VAL HG1 H 0.984 0.020 2 149 14 14 VAL HG2 H 1.101 0.020 2 150 14 14 VAL C C 178.042 0.400 1 151 14 14 VAL CA C 65.930 0.400 1 152 14 14 VAL CB C 31.483 0.400 1 153 14 14 VAL CG1 C 21.449 0.400 2 154 14 14 VAL CG2 C 22.814 0.400 2 155 14 14 VAL N N 118.899 0.400 1 156 15 15 SER H H 8.284 0.020 1 157 15 15 SER HA H 4.098 0.020 1 158 15 15 SER HB2 H 3.646 0.020 2 159 15 15 SER C C 174.905 0.400 1 160 15 15 SER CA C 63.155 0.400 1 161 15 15 SER CB C 62.533 0.400 1 162 15 15 SER N N 119.696 0.400 1 163 16 16 VAL H H 8.334 0.020 1 164 16 16 VAL HA H 3.545 0.020 1 165 16 16 VAL HB H 2.111 0.020 1 166 16 16 VAL HG1 H 0.907 0.020 2 167 16 16 VAL HG2 H 1.057 0.020 2 168 16 16 VAL C C 176.935 0.400 1 169 16 16 VAL CA C 66.666 0.400 1 170 16 16 VAL CB C 31.106 0.400 1 171 16 16 VAL CG1 C 21.048 0.400 2 172 16 16 VAL CG2 C 22.866 0.400 2 173 16 16 VAL N N 121.210 0.400 1 174 17 17 LEU H H 8.137 0.020 1 175 17 17 LEU HA H 3.976 0.020 1 176 17 17 LEU HB2 H 1.721 0.020 2 177 17 17 LEU HB3 H 1.653 0.020 2 178 17 17 LEU HG H 1.755 0.020 1 179 17 17 LEU HD1 H 0.897 0.020 2 180 17 17 LEU HD2 H 0.875 0.020 2 181 17 17 LEU C C 177.888 0.400 1 182 17 17 LEU CA C 57.950 0.400 1 183 17 17 LEU CB C 41.514 0.400 1 184 17 17 LEU CG C 26.718 0.400 1 185 17 17 LEU CD1 C 23.998 0.400 2 186 17 17 LEU CD2 C 24.263 0.400 2 187 17 17 LEU N N 118.118 0.400 1 188 18 18 SER H H 8.217 0.020 1 189 18 18 SER HA H 3.998 0.020 1 190 18 18 SER HB2 H 3.639 0.020 2 191 18 18 SER HB3 H 3.602 0.020 2 192 18 18 SER C C 174.971 0.400 1 193 18 18 SER CA C 63.479 0.400 1 194 18 18 SER CB C 62.638 0.400 1 195 18 18 SER N N 114.345 0.400 1 196 19 19 VAL H H 7.805 0.020 1 197 19 19 VAL HA H 3.519 0.020 1 198 19 19 VAL HB H 2.172 0.020 1 199 19 19 VAL HG1 H 0.845 0.020 2 200 19 19 VAL HG2 H 1.021 0.020 2 201 19 19 VAL C C 178.284 0.400 1 202 19 19 VAL CA C 66.400 0.400 1 203 19 19 VAL CB C 30.974 0.400 1 204 19 19 VAL CG1 C 20.926 0.400 2 205 19 19 VAL CG2 C 22.792 0.400 2 206 19 19 VAL N N 120.511 0.400 1 207 20 20 LEU H H 8.225 0.020 1 208 20 20 LEU HA H 3.986 0.020 1 209 20 20 LEU HB2 H 1.883 0.020 2 210 20 20 LEU HB3 H 1.674 0.020 2 211 20 20 LEU HG H 1.783 0.020 1 212 20 20 LEU HD1 H 0.828 0.020 2 213 20 20 LEU HD2 H 0.797 0.020 2 214 20 20 LEU C C 177.594 0.400 1 215 20 20 LEU CA C 58.374 0.400 1 216 20 20 LEU CB C 41.340 0.400 1 217 20 20 LEU CG C 26.524 0.400 1 218 20 20 LEU CD1 C 24.453 0.400 2 219 20 20 LEU CD2 C 23.332 0.400 2 220 20 20 LEU N N 121.958 0.400 1 221 21 21 VAL H H 8.456 0.020 1 222 21 21 VAL HA H 3.462 0.020 1 223 21 21 VAL HB H 2.162 0.020 1 224 21 21 VAL HG1 H 0.844 0.020 2 225 21 21 VAL HG2 H 1.018 0.020 2 226 21 21 VAL C C 177.061 0.400 1 227 21 21 VAL CA C 67.346 0.400 1 228 21 21 VAL CB C 31.052 0.400 1 229 21 21 VAL CG1 C 20.804 0.400 2 230 21 21 VAL CG2 C 22.821 0.400 2 231 21 21 VAL N N 117.695 0.400 1 232 22 22 VAL H H 8.249 0.020 1 233 22 22 VAL HA H 3.478 0.020 1 234 22 22 VAL HB H 2.115 0.020 1 235 22 22 VAL HG1 H 0.883 0.020 2 236 22 22 VAL HG2 H 1.013 0.020 2 237 22 22 VAL C C 176.812 0.400 1 238 22 22 VAL CA C 66.926 0.400 1 239 22 22 VAL CB C 31.029 0.400 1 240 22 22 VAL CG1 C 20.971 0.400 2 241 22 22 VAL CG2 C 22.920 0.400 2 242 22 22 VAL N N 117.233 0.400 1 243 23 23 SER H H 8.121 0.020 1 244 23 23 SER HA H 4.019 0.020 1 245 23 23 SER HB2 H 3.602 0.020 2 246 23 23 SER C C 174.938 0.400 1 247 23 23 SER CA C 63.476 0.400 1 248 23 23 SER CB C 62.733 0.400 1 249 23 23 SER N N 115.587 0.400 1 250 24 24 VAL H H 8.076 0.020 1 251 24 24 VAL HA H 3.545 0.020 1 252 24 24 VAL HB H 2.255 0.020 1 253 24 24 VAL HG1 H 0.897 0.020 2 254 24 24 VAL HG2 H 1.042 0.020 2 255 24 24 VAL C C 177.332 0.400 1 256 24 24 VAL CA C 66.785 0.400 1 257 24 24 VAL CB C 31.097 0.400 1 258 24 24 VAL CG1 C 20.964 0.400 2 259 24 24 VAL CG2 C 22.975 0.400 2 260 24 24 VAL N N 120.750 0.400 1 261 25 25 VAL H H 8.229 0.020 1 262 25 25 VAL HA H 3.473 0.020 1 263 25 25 VAL HB H 2.234 0.020 1 264 25 25 VAL HG1 H 0.884 0.020 2 265 25 25 VAL HG2 H 1.020 0.020 2 266 25 25 VAL C C 176.863 0.400 1 267 25 25 VAL CA C 67.392 0.400 1 268 25 25 VAL CB C 30.907 0.400 1 269 25 25 VAL CG1 C 21.298 0.400 2 270 25 25 VAL CG2 C 22.851 0.400 2 271 25 25 VAL N N 118.771 0.400 1 272 26 26 ALA H H 8.739 0.020 1 273 26 26 ALA HA H 3.955 0.020 1 274 26 26 ALA HB H 1.521 0.020 1 275 26 26 ALA C C 178.770 0.400 1 276 26 26 ALA CA C 55.688 0.400 1 277 26 26 ALA CB C 17.921 0.400 1 278 26 26 ALA N N 120.680 0.400 1 279 27 27 VAL H H 8.129 0.020 1 280 27 27 VAL HA H 3.675 0.020 1 281 27 27 VAL HB H 2.317 0.020 1 282 27 27 VAL HG1 H 1.019 0.020 2 283 27 27 VAL HG2 H 1.161 0.020 2 284 27 27 VAL C C 177.547 0.400 1 285 27 27 VAL CA C 66.791 0.400 1 286 27 27 VAL CB C 31.109 0.400 1 287 27 27 VAL CG1 C 21.636 0.400 2 288 27 27 VAL CG2 C 23.290 0.400 2 289 27 27 VAL N N 116.133 0.400 1 290 28 28 LEU H H 8.330 0.020 1 291 28 28 LEU HA H 4.183 0.020 1 292 28 28 LEU HB2 H 2.243 0.020 2 293 28 28 LEU HB3 H 1.524 0.020 2 294 28 28 LEU HG H 2.115 0.020 1 295 28 28 LEU HD1 H 0.895 0.020 2 296 28 28 LEU HD2 H 0.971 0.020 2 297 28 28 LEU C C 178.822 0.400 1 298 28 28 LEU CA C 58.279 0.400 1 299 28 28 LEU CB C 41.741 0.400 1 300 28 28 LEU CG C 26.361 0.400 1 301 28 28 LEU CD1 C 25.713 0.400 2 302 28 28 LEU CD2 C 23.015 0.400 2 303 28 28 LEU N N 119.783 0.400 1 304 29 29 VAL H H 8.862 0.020 1 305 29 29 VAL HA H 3.644 0.020 1 306 29 29 VAL HB H 2.286 0.020 1 307 29 29 VAL HG1 H 0.992 0.020 2 308 29 29 VAL HG2 H 1.076 0.020 2 309 29 29 VAL C C 176.622 0.400 1 310 29 29 VAL CA C 66.696 0.400 1 311 29 29 VAL CB C 30.856 0.400 1 312 29 29 VAL CG1 C 21.817 0.400 2 313 29 29 VAL CG2 C 23.190 0.400 2 314 29 29 VAL N N 118.982 0.400 1 315 30 30 TYR H H 8.416 0.020 1 316 30 30 TYR HA H 4.164 0.020 1 317 30 30 TYR HB2 H 3.444 0.020 2 318 30 30 TYR HB3 H 3.141 0.020 2 319 30 30 TYR HD1 H 6.975 0.020 1 320 30 30 TYR HD2 H 6.975 0.020 1 321 30 30 TYR HE1 H 6.798 0.020 1 322 30 30 TYR HE2 H 6.798 0.020 1 323 30 30 TYR C C 177.177 0.400 1 324 30 30 TYR CA C 61.630 0.400 1 325 30 30 TYR CB C 38.566 0.400 1 326 30 30 TYR CD1 C 132.311 0.400 3 327 30 30 TYR CE1 C 117.753 0.400 3 328 30 30 TYR N N 118.203 0.400 1 329 31 31 LYS H H 8.618 0.020 1 330 31 31 LYS HA H 3.898 0.020 1 331 31 31 LYS HB2 H 1.778 0.020 2 332 31 31 LYS HB3 H 1.778 0.020 2 333 31 31 LYS HG2 H 1.207 0.020 2 334 31 31 LYS HG3 H 1.207 0.020 2 335 31 31 LYS HD2 H 1.589 0.020 2 336 31 31 LYS HD3 H 1.589 0.020 2 337 31 31 LYS HE2 H 2.796 0.020 2 338 31 31 LYS HE3 H 2.796 0.020 2 339 31 31 LYS C C 178.389 0.400 1 340 31 31 LYS CA C 57.739 0.400 1 341 31 31 LYS CB C 32.083 0.400 1 342 31 31 LYS CG C 24.620 0.400 1 343 31 31 LYS CD C 28.345 0.400 1 344 31 31 LYS CE C 41.314 0.400 1 345 31 31 LYS N N 115.532 0.400 1 346 32 32 PHE H H 8.413 0.020 1 347 32 32 PHE HA H 4.558 0.020 1 348 32 32 PHE HB2 H 3.276 0.020 2 349 32 32 PHE HB3 H 3.371 0.020 2 350 32 32 PHE HD1 H 7.373 0.020 1 351 32 32 PHE HD2 H 7.373 0.020 1 352 32 32 PHE HE1 H 7.232 0.020 1 353 32 32 PHE HE2 H 7.232 0.020 1 354 32 32 PHE C C 175.829 0.400 1 355 32 32 PHE CA C 57.893 0.400 1 356 32 32 PHE CB C 38.796 0.400 1 357 32 32 PHE CD1 C 129.622 0.400 3 358 32 32 PHE CE1 C 130.328 0.400 3 359 32 32 PHE N N 115.517 0.400 1 360 33 33 TYR H H 7.851 0.020 1 361 33 33 TYR HA H 4.014 0.020 1 362 33 33 TYR HB2 H 3.016 0.020 2 363 33 33 TYR HB3 H 3.016 0.020 2 364 33 33 TYR HD1 H 6.764 0.020 1 365 33 33 TYR HD2 H 6.764 0.020 1 366 33 33 TYR HE1 H 6.693 0.020 1 367 33 33 TYR HE2 H 6.693 0.020 1 368 33 33 TYR C C 176.118 0.400 1 369 33 33 TYR CA C 61.935 0.400 1 370 33 33 TYR CB C 38.226 0.400 1 371 33 33 TYR CD1 C 132.521 0.400 3 372 33 33 TYR CE1 C 117.811 0.400 3 373 33 33 TYR N N 121.534 0.400 1 374 34 34 PHE H H 8.191 0.020 1 375 34 34 PHE HA H 3.918 0.020 1 376 34 34 PHE HB2 H 2.958 0.020 2 377 34 34 PHE HB3 H 2.884 0.020 2 378 34 34 PHE HD1 H 7.143 0.020 1 379 34 34 PHE HD2 H 7.143 0.020 1 380 34 34 PHE HE1 H 7.367 0.020 1 381 34 34 PHE HE2 H 7.367 0.020 1 382 34 34 PHE C C 177.200 0.400 1 383 34 34 PHE CA C 60.668 0.400 1 384 34 34 PHE CB C 38.338 0.400 1 385 34 34 PHE CD1 C 131.782 0.400 3 386 34 34 PHE CE1 C 131.804 0.400 3 387 34 34 PHE N N 116.906 0.400 1 388 35 35 HIS H H 8.041 0.020 1 389 35 35 HIS HA H 4.275 0.020 1 390 35 35 HIS HB2 H 3.278 0.020 2 391 35 35 HIS HB3 H 3.205 0.020 2 392 35 35 HIS HD2 H 7.053 0.020 1 393 35 35 HIS HE1 H 8.100 0.020 1 394 35 35 HIS C C 177.183 0.400 1 395 35 35 HIS CA C 58.994 0.400 1 396 35 35 HIS CB C 27.946 0.400 1 397 35 35 HIS CD2 C 118.312 0.400 1 398 35 35 HIS CE1 C 138.648 0.400 1 399 35 35 HIS N N 118.050 0.400 1 400 36 36 LEU H H 8.136 0.020 1 401 36 36 LEU HA H 4.043 0.020 1 402 36 36 LEU HB2 H 1.835 0.020 2 403 36 36 LEU HB3 H 1.500 0.020 2 404 36 36 LEU HG H 1.724 0.020 1 405 36 36 LEU HD1 H 0.947 0.020 2 406 36 36 LEU HD2 H 0.864 0.020 2 407 36 36 LEU C C 178.103 0.400 1 408 36 36 LEU CA C 57.319 0.400 1 409 36 36 LEU CB C 41.234 0.400 1 410 36 36 LEU CG C 26.680 0.400 1 411 36 36 LEU CD1 C 25.454 0.400 2 412 36 36 LEU CD2 C 23.309 0.400 2 413 36 36 LEU N N 119.526 0.400 1 414 37 37 MET H H 8.098 0.020 1 415 37 37 MET HA H 4.065 0.020 1 416 37 37 MET HB2 H 1.650 0.020 2 417 37 37 MET HB3 H 1.893 0.020 2 418 37 37 MET HG2 H 2.478 0.020 2 419 37 37 MET HG3 H 2.248 0.020 2 420 37 37 MET HE H 1.988 0.020 1 421 37 37 MET C C 178.526 0.400 1 422 37 37 MET CA C 57.435 0.400 1 423 37 37 MET CG C 32.208 0.400 1 424 37 37 MET CE C 17.218 0.400 1 425 37 37 MET N N 116.992 0.400 1 426 38 38 LEU H H 7.631 0.020 1 427 38 38 LEU HA H 4.141 0.020 1 428 38 38 LEU HB2 H 1.787 0.020 2 429 38 38 LEU HB3 H 1.613 0.020 2 430 38 38 LEU HG H 1.612 0.020 1 431 38 38 LEU HD1 H 0.847 0.020 2 432 38 38 LEU HD2 H 0.876 0.020 2 433 38 38 LEU C C 179.401 0.400 1 434 38 38 LEU CA C 57.178 0.400 1 435 38 38 LEU CB C 41.491 0.400 1 436 38 38 LEU CG C 26.520 0.400 1 437 38 38 LEU CD1 C 23.430 0.400 2 438 38 38 LEU CD2 C 24.873 0.400 2 439 38 38 LEU N N 120.432 0.400 1 440 39 39 LEU H H 7.904 0.020 1 441 39 39 LEU HA H 4.147 0.020 1 442 39 39 LEU HB2 H 1.842 0.020 2 443 39 39 LEU HB3 H 1.699 0.020 2 444 39 39 LEU HG H 1.756 0.020 1 445 39 39 LEU HD1 H 0.925 0.020 2 446 39 39 LEU HD2 H 0.899 0.020 2 447 39 39 LEU C C 177.942 0.400 1 448 39 39 LEU CA C 56.980 0.400 1 449 39 39 LEU CB C 41.734 0.400 1 450 39 39 LEU CG C 26.684 0.400 1 451 39 39 LEU CD1 C 24.683 0.400 2 452 39 39 LEU CD2 C 23.723 0.400 2 453 39 39 LEU N N 120.034 0.400 1 454 40 40 ALA H H 8.175 0.020 1 455 40 40 ALA HA H 4.064 0.020 1 456 40 40 ALA HB H 1.504 0.020 1 457 40 40 ALA C C 178.471 0.400 1 458 40 40 ALA CA C 54.058 0.400 1 459 40 40 ALA CB C 18.247 0.400 1 460 40 40 ALA N N 120.017 0.400 1 461 41 41 GLY H H 7.996 0.020 1 462 41 41 GLY HA2 H 3.922 0.020 2 463 41 41 GLY C C 174.921 0.400 1 464 41 41 GLY CA C 46.016 0.400 1 465 41 41 GLY N N 104.130 0.400 1 466 42 42 CYS H H 7.958 0.020 1 467 42 42 CYS HA H 4.341 0.020 1 468 42 42 CYS HB2 H 3.013 0.020 2 469 42 42 CYS HB3 H 3.074 0.020 2 470 42 42 CYS C C 174.872 0.400 1 471 42 42 CYS CA C 60.084 0.400 1 472 42 42 CYS CB C 27.591 0.400 1 473 42 42 CYS N N 117.699 0.400 1 474 43 43 ILE H H 7.670 0.020 1 475 43 43 ILE HA H 4.069 0.020 1 476 43 43 ILE HB H 1.934 0.020 1 477 43 43 ILE HG12 H 1.571 0.020 2 478 43 43 ILE HG13 H 1.219 0.020 2 479 43 43 ILE HG2 H 0.897 0.020 1 480 43 43 ILE HD1 H 0.859 0.020 1 481 43 43 ILE C C 175.367 0.400 1 482 43 43 ILE CA C 61.669 0.400 1 483 43 43 ILE CB C 38.210 0.400 1 484 43 43 ILE CG1 C 27.725 0.400 1 485 43 43 ILE CG2 C 17.423 0.400 1 486 43 43 ILE CD1 C 13.042 0.400 1 487 43 43 ILE N N 118.930 0.400 1 488 44 44 LYS H H 8.107 0.020 1 489 44 44 LYS HA H 4.193 0.020 1 490 44 44 LYS HB2 H 1.700 0.020 2 491 44 44 LYS HB3 H 1.700 0.020 2 492 44 44 LYS HG2 H 1.301 0.020 2 493 44 44 LYS HG3 H 1.214 0.020 2 494 44 44 LYS HD2 H 1.615 0.020 2 495 44 44 LYS HD3 H 1.615 0.020 2 496 44 44 LYS HE2 H 2.939 0.020 2 497 44 44 LYS HE3 H 2.939 0.020 2 498 44 44 LYS C C 175.995 0.400 1 499 44 44 LYS CA C 56.484 0.400 1 500 44 44 LYS CB C 32.523 0.400 1 501 44 44 LYS CG C 24.393 0.400 1 502 44 44 LYS CD C 28.835 0.400 1 503 44 44 LYS CE C 41.838 0.400 1 504 44 44 LYS N N 121.979 0.400 1 505 45 45 TYR H H 7.981 0.020 1 506 45 45 TYR HA H 4.511 0.020 1 507 45 45 TYR HB2 H 3.106 0.020 2 508 45 45 TYR HB3 H 2.952 0.020 2 509 45 45 TYR HD1 H 7.146 0.020 1 510 45 45 TYR HD2 H 7.146 0.020 1 511 45 45 TYR HE1 H 6.850 0.020 1 512 45 45 TYR HE2 H 6.850 0.020 1 513 45 45 TYR C C 175.829 0.400 1 514 45 45 TYR CA C 57.970 0.400 1 515 45 45 TYR CB C 38.793 0.400 1 516 45 45 TYR CD1 C 132.796 0.400 3 517 45 45 TYR CE1 C 117.868 0.400 3 518 45 45 TYR N N 119.438 0.400 1 519 46 46 GLY H H 8.187 0.020 1 520 46 46 GLY HA2 H 3.881 0.020 2 521 46 46 GLY C C 173.419 0.400 1 522 46 46 GLY CA C 45.136 0.400 1 523 46 46 GLY N N 109.698 0.400 1 524 47 47 ARG H H 8.094 0.020 1 525 47 47 ARG HA H 4.366 0.020 1 526 47 47 ARG HB2 H 1.953 0.020 2 527 47 47 ARG HB3 H 1.777 0.020 2 528 47 47 ARG HG2 H 1.673 0.020 2 529 47 47 ARG HG3 H 1.673 0.020 2 530 47 47 ARG HD2 H 3.217 0.020 2 531 47 47 ARG HD3 H 3.217 0.020 2 532 47 47 ARG C C 175.466 0.400 1 533 47 47 ARG CA C 55.627 0.400 1 534 47 47 ARG CB C 30.771 0.400 1 535 47 47 ARG CG C 26.855 0.400 1 536 47 47 ARG CD C 43.143 0.400 1 537 47 47 ARG N N 119.827 0.400 1 538 48 48 GLY H H 8.015 0.020 1 539 48 48 GLY HA2 H 3.869 0.020 2 540 48 48 GLY C C 176.133 0.400 1 541 48 48 GLY CA C 45.831 0.400 1 542 48 48 GLY N N 115.598 0.400 1 stop_ save_