data_36172 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of p75NTR transmembrane domain in complex with NSC49652 ; _BMRB_accession_number 36172 _BMRB_flat_file_name bmr36172.str _Entry_type original _Submission_date 2018-03-08 _Accession_date 2018-06-13 _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 Lin Z. . . 2 Ibanez C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 184 "13C chemical shifts" 117 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-11 original BMRB . stop_ _Original_release_date 2018-06-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of p75NTR transmembrane domain in complex with NSC49652 ; _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 Lin Z. . . 2 Ibanez C. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Tumor necrosis factor receptor superfamily member 16' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 entity_9F6 $entity_9F6 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 'Tumor necrosis factor receptor superfamily member 16' _Molecular_mass 3715.347 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; TRGTTDNLIPVYCSILAAVV VGLVAYIAFKRWNS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 244 THR 2 245 ARG 3 246 GLY 4 247 THR 5 248 THR 6 249 ASP 7 250 ASN 8 251 LEU 9 252 ILE 10 253 PRO 11 254 VAL 12 255 TYR 13 256 CYS 14 257 SER 15 258 ILE 16 259 LEU 17 260 ALA 18 261 ALA 19 262 VAL 20 263 VAL 21 264 VAL 22 265 GLY 23 266 LEU 24 267 VAL 25 268 ALA 26 269 TYR 27 270 ILE 28 271 ALA 29 272 PHE 30 273 LYS 31 274 ARG 32 275 TRP 33 276 ASN 34 277 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_9F6 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one _BMRB_code 9F6 _PDB_code 9F6 _Molecular_mass 225.243 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C2 C2 C . 0 . ? C8 C8 C . 0 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? C4 C4 C . 0 . ? C1 C1 C . 0 . ? C3 C3 C . 0 . ? O2 O2 O . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C5 C5 C . 0 . ? C12 C12 C . 0 . ? N1 N1 N . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? C11 C11 C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C13 C14 ? ? SING C13 C11 ? ? SING C14 N1 ? ? DOUB C11 C5 ? ? DOUB N1 C12 ? ? SING C5 C12 ? ? SING C5 C7 ? ? DOUB C7 C6 ? ? DOUB C9 C4 ? ? SING C9 C10 ? ? SING C4 C1 ? ? SING C6 C3 ? ? DOUB C10 C8 ? ? SING C1 C3 ? ? DOUB C1 C2 ? ? DOUB C3 O2 ? ? SING C8 C2 ? ? SING C2 O1 ? ? SING O1 H1 ? ? SING C8 H2 ? ? SING C10 H3 ? ? SING C9 H4 ? ? SING C4 H5 ? ? SING C6 H6 ? ? SING C7 H7 ? ? SING C12 H8 ? ? SING C14 H9 ? ? SING C13 H10 ? ? SING C11 H11 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_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 'NGFR, TNFRSF16' 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 SoluBL21 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '0.8 mM [U-99% 13C; U-99% 15N] p75NTR TMD, 3.9 mM NSC49652, 200 mM [U-98% 2H] DPC, 5 % [U-99.9% 2H] DMSO, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' $entity_9F6 3.9 mM 'natural abundance' DMSO 5 % '[U-99.9% 2H]' DPC 200 mM '[U-98% 2H]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 'phosphate buffer' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_3D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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' 5 . mM pH 6.0 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '2D TOCSY' '3D NOESY' '2D 1H-13C filtered NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 1 244 1 THR HA H 4.694 0.02 1 2 244 1 THR HB H 4.344 0.02 1 3 244 1 THR HG2 H 1.300 0.02 1 4 244 1 THR CA C 61.400 0.2 1 5 244 1 THR CB C 69.122 0.2 1 6 244 1 THR CG2 C 21.200 0.2 1 7 244 1 THR N N 116.048 0.1 1 8 245 2 ARG H H 8.492 0.02 1 9 245 2 ARG HA H 4.470 0.02 1 10 245 2 ARG HB2 H 1.990 0.02 2 11 245 2 ARG HB3 H 1.890 0.02 2 12 245 2 ARG HG2 H 1.740 0.02 2 13 245 2 ARG HG3 H 1.740 0.02 2 14 245 2 ARG HD2 H 3.305 0.02 2 15 245 2 ARG HD3 H 3.305 0.02 2 16 245 2 ARG CA C 55.800 0.2 1 17 245 2 ARG CB C 30.300 0.2 1 18 245 2 ARG CG C 26.619 0.2 1 19 245 2 ARG CD C 42.843 0.2 1 20 245 2 ARG N N 123.135 0.1 1 21 246 3 GLY H H 8.536 0.02 1 22 246 3 GLY HA2 H 4.120 0.02 2 23 246 3 GLY HA3 H 4.694 0.02 2 24 246 3 GLY CA C 44.738 0.2 1 25 246 3 GLY N N 109.880 0.1 1 26 247 4 THR H H 8.161 0.02 1 27 247 4 THR HB H 4.370 0.02 1 28 247 4 THR HG2 H 1.310 0.02 1 29 247 4 THR CA C 61.500 0.2 1 30 247 4 THR CB C 69.200 0.2 1 31 247 4 THR CG2 C 21.267 0.2 1 32 247 4 THR N N 113.284 0.1 1 33 248 5 THR H H 8.282 0.02 1 34 248 5 THR HA H 4.430 0.02 1 35 248 5 THR HB H 4.400 0.02 1 36 248 5 THR HG2 H 1.300 0.02 1 37 248 5 THR CA C 61.646 0.2 1 38 248 5 THR CB C 68.875 0.2 1 39 248 5 THR CG2 C 21.300 0.2 1 40 248 5 THR N N 114.877 0.1 1 41 249 6 ASP H H 8.323 0.02 1 42 249 6 ASP HA H 4.648 0.02 1 43 249 6 ASP HB2 H 2.728 0.02 2 44 249 6 ASP HB3 H 2.740 0.02 2 45 249 6 ASP CA C 54.296 0.2 1 46 249 6 ASP CB C 40.700 0.2 1 47 249 6 ASP N N 122.050 0.1 1 48 250 7 ASN H H 8.306 0.02 1 49 250 7 ASN HA H 4.797 0.02 1 50 250 7 ASN HB2 H 2.870 0.02 2 51 250 7 ASN HB3 H 2.945 0.02 2 52 250 7 ASN HD21 H 7.715 0.02 2 53 250 7 ASN HD22 H 6.977 0.02 2 54 250 7 ASN CA C 52.764 0.2 1 55 250 7 ASN CB C 38.475 0.2 1 56 250 7 ASN N N 117.954 0.1 1 57 250 7 ASN ND2 N 112.212 0.1 1 58 251 8 LEU H H 8.493 0.02 1 59 251 8 LEU HA H 4.305 0.02 1 60 251 8 LEU HB2 H 1.460 0.02 2 61 251 8 LEU HB3 H 1.740 0.02 2 62 251 8 LEU HG H 1.700 0.02 1 63 251 8 LEU HD1 H 0.916 0.02 2 64 251 8 LEU HD2 H 1.027 0.02 2 65 251 8 LEU CA C 55.524 0.2 1 66 251 8 LEU CB C 42.200 0.2 1 67 251 8 LEU CG C 26.600 0.2 1 68 251 8 LEU CD1 C 23.100 0.2 1 69 251 8 LEU CD2 C 24.800 0.2 1 70 251 8 LEU N N 121.407 0.1 1 71 252 9 ILE H H 8.242 0.02 1 72 252 9 ILE HA H 4.160 0.02 1 73 252 9 ILE HB H 2.220 0.02 1 74 252 9 ILE HG12 H 1.300 0.02 1 75 252 9 ILE HG13 H 1.781 0.02 1 76 252 9 ILE HG2 H 1.030 0.02 1 77 252 9 ILE HD1 H 1.021 0.02 1 78 252 9 ILE CA C 62.500 0.2 1 79 252 9 ILE CB C 35.500 0.2 1 80 252 9 ILE CG2 C 17.200 0.2 1 81 252 9 ILE CD1 C 12.280 0.2 1 82 252 9 ILE N N 119.330 0.1 1 83 253 10 PRO HA H 4.350 0.02 1 84 253 10 PRO HB2 H 1.850 0.02 2 85 253 10 PRO HB3 H 2.500 0.02 2 86 253 10 PRO HG2 H 2.180 0.02 2 87 253 10 PRO HG3 H 2.110 0.02 2 88 253 10 PRO HD2 H 3.840 0.02 2 89 253 10 PRO HD3 H 3.660 0.02 2 90 253 10 PRO CA C 64.800 0.2 1 91 253 10 PRO CB C 31.400 0.2 1 92 253 10 PRO CG C 27.700 0.2 1 93 253 10 PRO CD C 49.600 0.2 1 94 254 11 VAL HA H 3.820 0.02 1 95 254 11 VAL HB H 2.243 0.02 1 96 254 11 VAL HG1 H 1.121 0.02 2 97 254 11 VAL HG2 H 0.930 0.02 2 98 254 11 VAL CA C 65.700 0.2 1 99 254 11 VAL CB C 30.900 0.2 1 100 254 11 VAL CG1 C 22.089 0.2 1 101 254 11 VAL CG2 C 20.420 0.2 1 102 255 12 TYR H H 8.340 0.02 1 103 255 12 TYR HA H 4.400 0.02 1 104 255 12 TYR HB2 H 3.170 0.02 2 105 255 12 TYR HB3 H 3.140 0.02 2 106 255 12 TYR HD1 H 7.040 0.02 3 107 255 12 TYR HE1 H 6.836 0.02 3 108 255 12 TYR CA C 56.900 0.2 1 109 255 12 TYR CB C 36.800 0.2 1 110 255 12 TYR CD1 C 131.130 0.2 3 111 255 12 TYR CE1 C 117.690 0.2 3 112 255 12 TYR N N 117.800 0.1 1 113 256 13 CYS HA H 4.340 0.02 1 114 256 13 CYS HB2 H 3.270 0.02 2 115 256 13 CYS HB3 H 3.310 0.02 2 116 256 13 CYS CA C 58.750 0.2 1 117 256 13 CYS CB C 41.200 0.2 1 118 257 14 SER H H 7.901 0.02 1 119 257 14 SER HA H 4.180 0.02 1 120 257 14 SER HB2 H 3.850 0.02 2 121 257 14 SER HB3 H 3.890 0.02 2 122 257 14 SER CA C 62.300 0.2 1 123 257 14 SER CB C 62.500 0.2 1 124 257 14 SER N N 116.740 0.1 1 125 258 15 ILE H H 7.913 0.02 1 126 258 15 ILE HA H 3.734 0.02 1 127 258 15 ILE HB H 2.090 0.02 1 128 258 15 ILE HG12 H 1.105 0.02 1 129 258 15 ILE HG13 H 2.000 0.02 1 130 258 15 ILE HG2 H 0.969 0.02 1 131 258 15 ILE HD1 H 0.936 0.02 1 132 258 15 ILE CA C 64.750 0.2 1 133 258 15 ILE CB C 37.100 0.2 1 134 258 15 ILE CG1 C 28.700 0.2 1 135 258 15 ILE CG2 C 16.800 0.2 1 136 258 15 ILE CD1 C 13.150 0.2 1 137 258 15 ILE N N 120.881 0.1 1 138 259 16 LEU H H 8.023 0.02 1 139 259 16 LEU HA H 4.040 0.02 1 140 259 16 LEU HB2 H 1.750 0.02 2 141 259 16 LEU HB3 H 1.990 0.02 2 142 259 16 LEU HG H 1.940 0.02 1 143 259 16 LEU HD1 H 0.974 0.02 2 144 259 16 LEU HD2 H 1.001 0.02 2 145 259 16 LEU CA C 57.700 0.2 1 146 259 16 LEU CB C 41.400 0.2 1 147 259 16 LEU CG C 26.400 0.2 1 148 259 16 LEU CD1 C 23.800 0.2 1 149 259 16 LEU CD2 C 24.200 0.2 1 150 259 16 LEU N N 118.235 0.1 1 151 260 17 ALA H H 8.230 0.02 1 152 260 17 ALA HA H 3.970 0.02 1 153 260 17 ALA HB H 1.550 0.02 1 154 260 17 ALA CA C 55.000 0.2 1 155 260 17 ALA CB C 17.500 0.2 1 156 260 17 ALA N N 118.959 0.1 1 157 261 18 ALA H H 7.990 0.02 1 158 261 18 ALA HA H 3.966 0.02 1 159 261 18 ALA HB H 1.560 0.02 1 160 261 18 ALA CA C 54.900 0.2 1 161 261 18 ALA CB C 17.500 0.2 1 162 261 18 ALA N N 118.787 0.1 1 163 262 19 VAL H H 8.255 0.02 1 164 262 19 VAL HA H 3.620 0.02 1 165 262 19 VAL HB H 2.390 0.02 1 166 262 19 VAL HG1 H 0.945 0.02 2 167 262 19 VAL HG2 H 1.104 0.02 2 168 262 19 VAL CA C 66.167 0.2 1 169 262 19 VAL CB C 30.700 0.2 1 170 262 19 VAL CG1 C 20.700 0.2 1 171 262 19 VAL CG2 C 22.400 0.2 1 172 262 19 VAL N N 116.238 0.1 1 173 263 20 VAL H H 8.209 0.02 1 174 263 20 VAL HA H 3.604 0.02 1 175 263 20 VAL HB H 2.270 0.02 1 176 263 20 VAL HG1 H 0.940 0.02 2 177 263 20 VAL HG2 H 1.100 0.02 2 178 263 20 VAL CA C 67.300 0.2 1 179 263 20 VAL CB C 30.600 0.2 1 180 263 20 VAL CG1 C 20.800 0.2 1 181 263 20 VAL CG2 C 23.300 0.2 1 182 263 20 VAL N N 118.426 0.1 1 183 264 21 VAL H H 8.465 0.02 1 184 264 21 VAL HA H 3.540 0.02 1 185 264 21 VAL HB H 2.240 0.02 1 186 264 21 VAL HG1 H 0.950 0.02 2 187 264 21 VAL HG2 H 1.100 0.02 2 188 264 21 VAL CA C 66.900 0.2 1 189 264 21 VAL CB C 30.400 0.2 1 190 264 21 VAL CG1 C 20.800 0.2 1 191 264 21 VAL CG2 C 22.870 0.2 1 192 264 21 VAL N N 118.290 0.1 1 193 265 22 GLY H H 8.641 0.02 1 194 265 22 GLY HA2 H 3.637 0.02 2 195 265 22 GLY HA3 H 3.750 0.02 2 196 265 22 GLY CA C 47.000 0.2 1 197 265 22 GLY N N 106.514 0.1 1 198 266 23 LEU H H 8.613 0.02 1 199 266 23 LEU HA H 4.259 0.02 1 200 266 23 LEU HB2 H 1.780 0.02 2 201 266 23 LEU HB3 H 2.010 0.02 2 202 266 23 LEU HG H 1.960 0.02 1 203 266 23 LEU HD1 H 1.000 0.02 2 204 266 23 LEU HD2 H 0.940 0.02 2 205 266 23 LEU CA C 57.860 0.2 1 206 266 23 LEU CB C 41.731 0.2 1 207 266 23 LEU CG C 26.400 0.2 1 208 266 23 LEU CD1 C 24.600 0.2 1 209 266 23 LEU CD2 C 23.900 0.2 1 210 266 23 LEU N N 121.310 0.1 1 211 267 24 VAL H H 8.519 0.02 1 212 267 24 VAL HA H 3.620 0.02 1 213 267 24 VAL HB H 2.330 0.02 1 214 267 24 VAL HG1 H 0.990 0.02 2 215 267 24 VAL HG2 H 1.140 0.02 2 216 267 24 VAL CA C 66.780 0.2 1 217 267 24 VAL CB C 30.500 0.2 1 218 267 24 VAL CG1 C 21.100 0.2 1 219 267 24 VAL CG2 C 22.800 0.2 1 220 267 24 VAL N N 118.332 0.1 1 221 268 25 ALA H H 8.820 0.02 1 222 268 25 ALA HA H 4.050 0.02 1 223 268 25 ALA HB H 1.600 0.02 1 224 268 25 ALA CA C 55.000 0.2 1 225 268 25 ALA CB C 17.700 0.2 1 226 268 25 ALA N N 121.034 0.1 1 227 269 26 TYR H H 8.649 0.02 1 228 269 26 TYR HA H 4.250 0.02 1 229 269 26 TYR HB2 H 3.260 0.02 2 230 269 26 TYR HB3 H 3.400 0.02 2 231 269 26 TYR HD1 H 7.031 0.02 3 232 269 26 TYR HE1 H 6.857 0.02 3 233 269 26 TYR CA C 61.760 0.2 1 234 269 26 TYR CB C 38.300 0.2 1 235 269 26 TYR CD1 C 131.963 0.2 3 236 269 26 TYR CE1 C 117.242 0.2 3 237 269 26 TYR N N 118.002 0.1 1 238 270 27 ILE H H 8.536 0.02 1 239 270 27 ILE HA H 3.550 0.02 1 240 270 27 ILE HB H 2.130 0.02 1 241 270 27 ILE HG12 H 1.370 0.02 1 242 270 27 ILE HG13 H 2.120 0.02 1 243 270 27 ILE HG2 H 0.990 0.02 1 244 270 27 ILE HD1 H 1.000 0.02 1 245 270 27 ILE CA C 64.650 0.2 1 246 270 27 ILE CB C 37.000 0.2 1 247 270 27 ILE CG1 C 28.800 0.2 1 248 270 27 ILE CG2 C 17.100 0.2 1 249 270 27 ILE CD1 C 12.900 0.2 1 250 270 27 ILE N N 118.300 0.1 1 251 271 28 ALA H H 8.854 0.02 1 252 271 28 ALA HA H 3.962 0.02 1 253 271 28 ALA HB H 1.450 0.02 1 254 271 28 ALA CA C 54.970 0.2 1 255 271 28 ALA CB C 17.600 0.2 1 256 271 28 ALA N N 121.578 0.1 1 257 272 29 PHE H H 8.762 0.02 1 258 272 29 PHE HA H 4.280 0.02 1 259 272 29 PHE HB2 H 3.289 0.02 2 260 272 29 PHE HB3 H 3.356 0.02 2 261 272 29 PHE HD1 H 7.274 0.02 3 262 272 29 PHE HE1 H 7.419 0.02 3 263 272 29 PHE HZ H 7.377 0.02 1 264 272 29 PHE CA C 60.850 0.2 1 265 272 29 PHE CB C 38.800 0.2 1 266 272 29 PHE CD1 C 131.203 0.2 3 267 272 29 PHE CE1 C 130.601 0.2 3 268 272 29 PHE CZ C 129.131 0.2 1 269 272 29 PHE N N 117.002 0.1 1 270 273 30 LYS H H 8.327 0.02 1 271 273 30 LYS HA H 3.995 0.02 1 272 273 30 LYS HB2 H 1.730 0.02 2 273 273 30 LYS HB3 H 1.850 0.02 2 274 273 30 LYS HG2 H 1.200 0.02 2 275 273 30 LYS HG3 H 1.340 0.02 2 276 273 30 LYS HD2 H 1.650 0.02 2 277 273 30 LYS HD3 H 1.630 0.02 2 278 273 30 LYS HE2 H 2.930 0.02 2 279 273 30 LYS HE3 H 3.050 0.02 2 280 273 30 LYS CA C 56.950 0.2 1 281 273 30 LYS CB C 30.822 0.2 1 282 273 30 LYS CG C 23.600 0.2 1 283 273 30 LYS CD C 27.400 0.2 1 284 273 30 LYS CE C 41.300 0.2 1 285 273 30 LYS N N 117.700 0.1 1 286 274 31 ARG H H 8.209 0.02 1 287 274 31 ARG HA H 4.268 0.02 1 288 274 31 ARG HB2 H 1.860 0.02 2 289 274 31 ARG HB3 H 1.940 0.02 2 290 274 31 ARG HG2 H 1.620 0.02 2 291 274 31 ARG HG3 H 1.670 0.02 2 292 274 31 ARG HD2 H 3.064 0.02 2 293 274 31 ARG HD3 H 3.205 0.02 2 294 274 31 ARG HE H 7.732 0.02 1 295 274 31 ARG CA C 56.635 0.2 1 296 274 31 ARG CB C 29.500 0.2 1 297 274 31 ARG CG C 26.900 0.2 1 298 274 31 ARG CD C 42.200 0.2 1 299 274 31 ARG N N 117.919 0.1 1 300 274 31 ARG NE N 84.188 0.1 1 301 275 32 TRP H H 8.306 0.02 1 302 275 32 TRP HA H 4.555 0.02 1 303 275 32 TRP HB2 H 3.380 0.02 2 304 275 32 TRP HB3 H 3.360 0.02 2 305 275 32 TRP HD1 H 7.288 0.02 1 306 275 32 TRP HE1 H 10.637 0.02 1 307 275 32 TRP HE3 H 7.598 0.02 4 308 275 32 TRP HZ2 H 7.567 0.02 4 309 275 32 TRP HZ3 H 7.030 0.02 4 310 275 32 TRP HH2 H 7.184 0.02 1 311 275 32 TRP CA C 58.527 0.2 1 312 275 32 TRP CB C 29.000 0.2 1 313 275 32 TRP CD1 C 125.741 0.2 4 314 275 32 TRP CE3 C 120.350 0.2 4 315 275 32 TRP CZ2 C 113.920 0.2 4 316 275 32 TRP CZ3 C 120.400 0.2 4 317 275 32 TRP CH2 C 123.249 0.2 1 318 275 32 TRP N N 120.104 0.1 1 319 275 32 TRP NE1 N 129.950 0.1 1 320 276 33 ASN H H 7.944 0.02 1 321 276 33 ASN HA H 4.564 0.02 1 322 276 33 ASN HB2 H 2.754 0.02 2 323 276 33 ASN HB3 H 2.428 0.02 2 324 276 33 ASN HD21 H 7.221 0.02 2 325 276 33 ASN HD22 H 6.683 0.02 2 326 276 33 ASN CA C 52.587 0.2 1 327 276 33 ASN CB C 39.000 0.2 1 328 276 33 ASN N N 117.292 0.1 1 329 276 33 ASN ND2 N 112.106 0.1 1 330 277 34 SER H H 7.570 0.02 1 331 277 34 SER HA H 4.310 0.02 1 332 277 34 SER HB2 H 3.939 0.02 2 333 277 34 SER HB3 H 3.939 0.02 2 334 277 34 SER CA C 59.676 0.2 1 335 277 34 SER CB C 64.567 0.2 1 336 277 34 SER N N 120.408 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 307,308,309 313,314,315,316 stop_ save_