data_50411 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; EmrE S64V Mutant Bound to tetra(4-fluorophenyl)phosphonium at pH 5.8 ; _BMRB_accession_number 50411 _BMRB_flat_file_name bmr50411.str _Entry_type original _Submission_date 2020-07-27 _Accession_date 2020-07-27 _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 Shcherbakov Alexander A. . 2 Hong Mei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 "13C chemical shifts" 459 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-30 original BMRB . stop_ _Original_release_date 2020-07-27 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Dynamics of the Drug-Bound Bacterial Transporter EmrE in Lipid Bilayers ; _Citation_status submitted _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 Shcherbakov Alexander A. . 2 Hisao Grant . . 3 Mandala Venkata S. . 4 Thomas Nathan E. . 5 Soltani Mohammad . . 6 Salter E. A. . 7 Davis James H. Jr. 8 Henzler-Wildman Katherine A. . 9 Hong Mei . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature Communications' _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_1 _Saveframe_category molecular_system _Mol_system_name 'Asymmetric Homodimer bound with Ligand' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EmrE S64V Mutant, A monomer' $entity_1 'EmrE S64V Mutant, B monomer' $entity_1 F4TPP $entity_VCJ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; The ligand is F4TPP, C24H16P1F4; tetra(4-fluorophenyl)phosphonium. phosphonium ion, with para-fluorophenyl substituents. ; save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWVGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 PRO 4 TYR 5 ILE 6 TYR 7 LEU 8 GLY 9 GLY 10 ALA 11 ILE 12 LEU 13 ALA 14 GLU 15 VAL 16 ILE 17 GLY 18 THR 19 THR 20 LEU 21 MET 22 LYS 23 PHE 24 SER 25 GLU 26 GLY 27 PHE 28 THR 29 ARG 30 LEU 31 TRP 32 PRO 33 SER 34 VAL 35 GLY 36 THR 37 ILE 38 ILE 39 CYS 40 TYR 41 CYS 42 ALA 43 SER 44 PHE 45 TRP 46 LEU 47 LEU 48 ALA 49 GLN 50 THR 51 LEU 52 ALA 53 TYR 54 ILE 55 PRO 56 THR 57 GLY 58 ILE 59 ALA 60 TYR 61 ALA 62 ILE 63 TRP 64 VAL 65 GLY 66 VAL 67 GLY 68 ILE 69 VAL 70 LEU 71 ILE 72 SER 73 LEU 74 LEU 75 SER 76 TRP 77 GLY 78 PHE 79 PHE 80 GLY 81 GLN 82 ARG 83 LEU 84 ASP 85 LEU 86 PRO 87 ALA 88 ILE 89 ILE 90 GLY 91 MET 92 MET 93 LEU 94 ILE 95 CYS 96 ALA 97 GLY 98 VAL 99 LEU 100 ILE 101 ILE 102 ASN 103 LEU 104 LEU 105 SER 106 ARG 107 SER 108 THR 109 PRO 110 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_VCJ _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common tetrakis(4-fluorophenyl)phosphanium _BMRB_code VCJ _PDB_code VCJ _Molecular_mass 411.351 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C2 C2 C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? P1 P1 P . 1 . ? C1 C1 C . 0 . ? C3 C3 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? F13 F13 F . 0 . ? F18 F18 F . 0 . ? F3 F3 F . 0 . ? F8 F8 F . 0 . ? H1 H1 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H2 H2 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 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 . ? H12 H12 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 SING F3 C4 ? ? DOUB C4 C5 ? ? SING C4 C3 ? ? SING C5 C6 ? ? DOUB C3 C2 ? ? DOUB C6 C1 ? ? SING C2 C1 ? ? SING C1 P1 ? ? DOUB C8 C9 ? ? SING C8 C7 ? ? SING C9 C10 ? ? DOUB C24 C23 ? ? SING C24 C19 ? ? SING C23 C22 ? ? SING P1 C7 ? ? SING P1 C19 ? ? SING P1 C13 ? ? DOUB C7 C12 ? ? DOUB C19 C20 ? ? SING C22 F18 ? ? DOUB C22 C21 ? ? SING C10 F8 ? ? DOUB C10 C11 ? ? SING C20 C21 ? ? DOUB C13 C18 ? ? SING C13 C14 ? ? SING C18 C17 ? ? SING C12 C11 ? ? DOUB C14 C15 ? ? DOUB C17 C16 ? ? SING C15 C16 ? ? SING C16 F13 ? ? SING C2 H1 ? ? SING C5 H3 ? ? SING C6 H4 ? ? SING C3 H2 ? ? SING C8 H13 ? ? SING C9 H14 ? ? SING C11 H15 ? ? SING C12 H16 ? ? SING C14 H5 ? ? SING C15 H6 ? ? SING C17 H7 ? ? SING C18 H8 ? ? SING C20 H9 ? ? SING C21 H10 ? ? SING C23 H11 ? ? SING C24 H12 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type liposome _Details 'U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:25 P:L ratio.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.26 mg/uL '[U-99% 13C; U-99% 15N]' F4TPP 9.5 ug/uL 'natural abundance' DMPC 0.41 mg/uL 'natural abundance' MES 50 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type liposome _Details 'U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.27 mg/uL '[U-13C; U-15N; U-2H]' F4TPP 9.5 ug/uL 'natural abundance' d54-DMPC 0.44 mg/uL '[U-99% 2H]' MES 50 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type liposome _Details 'U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:50 P:L ratio.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.13 mg/uL '[U-99% 15N]' F4TPP 5.4 ug/uL 'natural abundance' DMPC 0.46 mg/uL 'natural abundance' MES 50 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name HADDOCK _Version 'Webserver 2.4' loop_ _Task 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version 2.1-4.0 loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRFAM-SPARKY _Version '1.414, 1.470' loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name GROMACS _Version 2019.1 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE NEO' _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_solid-state_hCANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D solid-state hCANH' _Sample_label $sample_2 save_ save_3D_solid-state_hCONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D solid-state hCONH' _Sample_label $sample_2 save_ save_3D_solid-state_hCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D solid-state hCA(CO)NH' _Sample_label $sample_2 save_ save_3D_solid-state_hCO(CA)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D solid-state hCO(CA)NH' _Sample_label $sample_2 save_ save_2D_CC_CORD_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC CORD' _Sample_label $sample_3 save_ save_3D_NCACX_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_3 save_ save_1D_19F_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 19F' _Sample_label $sample_1 save_ save_2D_FF_Exchange_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D FF Exchange' _Sample_label $sample_1 save_ save_19F-13C_Double-Quantum_Cross_Polarization_9 _Saveframe_category NMR_applied_experiment _Experiment_name '19F-13C Double-Quantum Cross Polarization' _Sample_label $sample_1 save_ save_2D_solid-state_hNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D solid-state hNH' _Sample_label $sample_2 save_ save_1D_13C-19F_REDOR_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 13C-19F REDOR' _Sample_label $sample_1 save_ save_2D_hNH-resolved_1H-19F_REDOR_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hNH-resolved 1H-19F REDOR' _Sample_label $sample_2 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' 0.07 . M pH 5.8 . pH pressure 1 . atm temperature 285 . 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 adamantane C 13 carbon ppm 40.48 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.0 NAV N 15 nitrogen ppm 122.00 external direct . . . 1.0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D solid-state hCANH' '3D solid-state hCONH' '3D solid-state hCA(CO)NH' '3D solid-state hCO(CA)NH' '2D CC CORD' '3D NCACX' '2D solid-state hNH' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'EmrE S64V Mutant, A monomer' _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 3 3 PRO C C 177.689 0 1 2 3 3 PRO CA C 64.223 0 1 3 4 4 TYR H H 7.866 0.01 1 4 4 4 TYR C C 178.12 0.07 1 5 4 4 TYR CA C 62.106 0.14 1 6 4 4 TYR CB C 36.544 0 1 7 4 4 TYR N N 115.739 0.25 1 8 5 5 ILE H H 7.66 0.02 1 9 5 5 ILE C C 177.958 0.03 1 10 5 5 ILE CA C 64.432 0.01 1 11 5 5 ILE CB C 36.743 0 1 12 5 5 ILE N N 120 0.06 1 13 6 6 TYR H H 6.161 0.02 1 14 6 6 TYR C C 177.965 0 1 15 6 6 TYR CA C 60.393 0.15 1 16 6 6 TYR CB C 37.91 0 1 17 6 6 TYR CE1 C 117.601 0 1 18 6 6 TYR N N 116.843 0.11 1 19 7 7 LEU C C 177.892 0 1 20 7 7 LEU CA C 57.22 0 1 21 8 8 GLY H H 8.191 0.02 1 22 8 8 GLY C C 174.921 0 1 23 8 8 GLY CA C 47.468 0.21 1 24 8 8 GLY N N 104.195 0.08 1 25 9 9 GLY H H 7.944 0.01 1 26 9 9 GLY C C 173.35 0.01 1 27 9 9 GLY CA C 47.854 0.07 1 28 9 9 GLY N N 106.634 0.1 1 29 10 10 ALA H H 8.224 0.02 1 30 10 10 ALA C C 180.141 0.05 1 31 10 10 ALA CA C 55.36 0.1 1 32 10 10 ALA CB C 17.431 0 1 33 10 10 ALA N N 125.423 0.09 1 34 11 11 ILE H H 7.326 0.01 1 35 11 11 ILE C C 177.317 0.11 1 36 11 11 ILE CA C 64.39 0.16 1 37 11 11 ILE CB C 36.666 0 1 38 11 11 ILE CG1 C 28.735 0 1 39 11 11 ILE CG2 C 17.052 0 1 40 11 11 ILE CD1 C 12.554 0 1 41 11 11 ILE N N 119.091 0.05 1 42 12 12 LEU H H 7.477 0.01 1 43 12 12 LEU C C 177.699 0.05 1 44 12 12 LEU CA C 57.351 0.07 1 45 12 12 LEU CB C 41.529 0 1 46 12 12 LEU N N 117.408 0.09 1 47 13 13 ALA H H 8.237 0.01 1 48 13 13 ALA C C 179.324 0.24 1 49 13 13 ALA CA C 55.278 0.14 1 50 13 13 ALA CB C 18.831 0.02 1 51 13 13 ALA N N 117.463 0.1 1 52 14 14 GLU H H 7.497 0.01 1 53 14 14 GLU C C 177.58 0.32 1 54 14 14 GLU CA C 61.056 0.09 1 55 14 14 GLU CB C 30.27 0 1 56 14 14 GLU CG C 35.931 0 1 57 14 14 GLU CD C 179.5 0 1 58 14 14 GLU N N 117.998 0.21 1 59 15 15 VAL H H 8.514 0.01 1 60 15 15 VAL C C 180.776 0.07 1 61 15 15 VAL CA C 65.419 0.11 1 62 15 15 VAL N N 114.341 0.1 1 63 16 16 ILE H H 7.881 0.02 1 64 16 16 ILE C C 177.851 0.15 1 65 16 16 ILE CA C 65.59 0.1 1 66 16 16 ILE CB C 36.716 0 1 67 16 16 ILE CG1 C 28.707 0 1 68 16 16 ILE CG2 C 17.447 0 1 69 16 16 ILE N N 122.13 0.16 1 70 17 17 GLY H H 8.275 0.03 1 71 17 17 GLY C C 175.392 0.03 1 72 17 17 GLY CA C 48.224 0.08 1 73 17 17 GLY N N 111.228 0.05 1 74 18 18 THR H H 10.386 0.02 1 75 18 18 THR C C 176.282 0.18 1 76 18 18 THR CA C 65.784 0.11 1 77 18 18 THR CB C 67.628 0 1 78 18 18 THR CG2 C 23.258 0 1 79 18 18 THR N N 123.509 0.16 1 80 19 19 THR H H 7.455 0.01 1 81 19 19 THR C C 177.041 0.08 1 82 19 19 THR CA C 67.518 0.1 1 83 19 19 THR CG2 C 20.699 0 1 84 19 19 THR N N 120.807 0.22 1 85 20 20 LEU H H 8.423 0.02 1 86 20 20 LEU C C 178.635 0.03 1 87 20 20 LEU CA C 58.088 0.06 1 88 20 20 LEU N N 121.662 0.13 1 89 21 21 MET H H 8.454 0.02 1 90 21 21 MET C C 181.803 0.22 1 91 21 21 MET CA C 58.474 0.1 1 92 21 21 MET CB C 31.073 0 1 93 21 21 MET CG C 32.914 0 1 94 21 21 MET N N 121.14 0.12 1 95 22 22 LYS H H 7.258 0.02 1 96 22 22 LYS C C 178.721 0.01 1 97 22 22 LYS CA C 59.507 0.05 1 98 22 22 LYS CB C 30.976 0 1 99 22 22 LYS N N 124.854 0.08 1 100 23 23 PHE C C 176.32 0 1 101 23 23 PHE CA C 59.746 0 1 102 24 24 SER H H 7.726 0.01 1 103 24 24 SER C C 173.344 0.03 1 104 24 24 SER CA C 60.43 0.15 1 105 24 24 SER CB C 63.881 0 1 106 24 24 SER N N 113.008 0.16 1 107 25 25 GLU H H 7.376 0.01 1 108 25 25 GLU C C 177.93 0.01 1 109 25 25 GLU CA C 55.928 0.11 1 110 25 25 GLU CB C 26.497 0 1 111 25 25 GLU CG C 35.571 0 1 112 25 25 GLU N N 120.285 0.1 1 113 26 26 GLY H H 9.076 0.02 1 114 26 26 GLY C C 175.015 0.05 1 115 26 26 GLY CA C 46.2 0.19 1 116 26 26 GLY N N 111.763 0.14 1 117 27 27 PHE H H 7.731 0.03 1 118 27 27 PHE C C 173.666 0.05 1 119 27 27 PHE CA C 60.154 0 1 120 27 27 PHE N N 112.84 0.09 1 121 28 28 THR H H 7.256 0.07 1 122 28 28 THR C C 174.942 0.09 1 123 28 28 THR CA C 61.688 0.11 1 124 28 28 THR CB C 70.314 0.02 1 125 28 28 THR CG2 C 20.965 0 1 126 28 28 THR N N 100.945 0.06 1 127 29 29 ARG H H 7.164 0.02 1 128 29 29 ARG C C 177.876 0.07 1 129 29 29 ARG CA C 53.892 0.13 1 130 29 29 ARG CB C 31.202 0 1 131 29 29 ARG CG C 26.493 0 1 132 29 29 ARG CD C 42.835 0 1 133 29 29 ARG N N 118.74 0.08 1 134 30 30 LEU H H 8.944 0.02 1 135 30 30 LEU C C 177.035 0.05 1 136 30 30 LEU CA C 59.706 0.1 1 137 30 30 LEU CB C 41.698 0 1 138 30 30 LEU CG C 26.32 0 1 139 30 30 LEU CD1 C 24.854 0 1 140 30 30 LEU CD2 C 22.785 0 1 141 30 30 LEU N N 130.377 0.15 1 142 31 31 TRP H H 9.098 0.04 1 143 31 31 TRP C C 177.205 0 1 144 31 31 TRP CA C 61.553 0 1 145 31 31 TRP N N 118.481 0.1 1 146 32 32 PRO C C 178.754 0 1 147 33 33 SER H H 6.928 0.02 1 148 33 33 SER C C 174.95 0.27 1 149 33 33 SER CA C 63.984 0.06 1 150 33 33 SER CB C 62.352 0 1 151 33 33 SER N N 113.635 0.08 1 152 34 34 VAL H H 8.118 0.04 1 153 34 34 VAL C C 178.103 0.02 1 154 34 34 VAL CA C 66.652 0.07 1 155 34 34 VAL CB C 31.503 0 1 156 34 34 VAL CG1 C 22.66 0 1 157 34 34 VAL CG2 C 21.33 0 1 158 34 34 VAL N N 121.417 0.13 1 159 35 35 GLY H H 8.421 0.02 1 160 35 35 GLY C C 174.56 0.02 1 161 35 35 GLY CA C 48.053 0.19 1 162 35 35 GLY N N 103.93 0.08 1 163 36 36 THR H H 7.947 0.02 1 164 36 36 THR C C 174.928 0.13 1 165 36 36 THR CA C 68.661 0.1 1 166 36 36 THR N N 120.462 0.11 1 167 37 37 ILE H H 7.342 0.02 1 168 37 37 ILE C C 178.09 0.14 1 169 37 37 ILE CA C 65.535 0.17 1 170 37 37 ILE CB C 38.01 0 1 171 37 37 ILE N N 118.524 0.04 1 172 38 38 ILE H H 8.038 0.03 1 173 38 38 ILE C C 177.881 0.38 1 174 38 38 ILE CA C 65.814 0.07 1 175 38 38 ILE CB C 37.722 0 1 176 38 38 ILE N N 118.69 0.12 1 177 39 39 CYS H H 7.819 0.03 1 178 39 39 CYS C C 177.204 0.07 1 179 39 39 CYS CA C 65.336 0.05 1 180 39 39 CYS CB C 26.316 0 1 181 39 39 CYS N N 116.055 0.2 1 182 40 40 TYR H H 8.599 0.02 1 183 40 40 TYR C C 178.518 0 1 184 40 40 TYR CA C 57.744 0 1 185 40 40 TYR N N 119.178 0.03 1 186 42 42 ALA C C 178.424 0 1 187 42 42 ALA CA C 55.278 0 1 188 43 43 SER H H 8.225 0.02 1 189 43 43 SER C C 177.022 0.09 1 190 43 43 SER CA C 62.832 0.12 1 191 43 43 SER N N 112.157 0.09 1 192 48 48 ALA C C 180.292 0 1 193 48 48 ALA CA C 55.364 0 1 194 49 49 GLN H H 6.913 0.02 1 195 49 49 GLN C C 177.545 0 1 196 49 49 GLN CA C 55.98 0.07 1 197 49 49 GLN CB C 26.448 0 1 198 49 49 GLN CG C 31.495 0 1 199 49 49 GLN N N 113.415 0.16 1 200 51 51 LEU C C 176.198 0 1 201 51 51 LEU CA C 55.882 0 1 202 52 52 ALA H H 6.655 0.01 1 203 52 52 ALA C C 177.804 0.19 1 204 52 52 ALA CA C 53.114 0.12 1 205 52 52 ALA CB C 17.373 0.13 1 206 52 52 ALA N N 118.336 0.21 1 207 53 53 TYR H H 7.241 0.03 1 208 53 53 TYR C C 174.819 0.02 1 209 53 53 TYR CA C 57.867 0.08 1 210 53 53 TYR CB C 42.274 0 1 211 53 53 TYR CG C 129.613 0 1 212 53 53 TYR CE1 C 118.278 0 1 213 53 53 TYR N N 112.428 0.15 1 214 55 55 PRO C C 177.786 0 1 215 55 55 PRO CA C 62.613 0 1 216 56 56 THR H H 8.231 0.01 1 217 56 56 THR C C 175.881 0.12 1 218 56 56 THR CA C 66.164 0.07 1 219 56 56 THR CB C 68.313 0 1 220 56 56 THR CG2 C 21.797 0 1 221 56 56 THR N N 119.148 0.12 1 222 57 57 GLY H H 8.667 0.01 1 223 57 57 GLY C C 176.007 0.02 1 224 57 57 GLY CA C 46.849 0.02 1 225 57 57 GLY N N 106.834 0.04 1 226 58 58 ILE H H 6.562 0.01 1 227 58 58 ILE C C 177.163 0.06 1 228 58 58 ILE CA C 64.271 0.09 1 229 58 58 ILE CB C 36.76 0 1 230 58 58 ILE CG1 C 28.915 0 1 231 58 58 ILE CD1 C 17.381 0 1 232 58 58 ILE N N 119.84 0.16 1 233 59 59 ALA H H 7.233 0.01 1 234 59 59 ALA C C 177.971 0.03 1 235 59 59 ALA CA C 55.523 0.1 1 236 59 59 ALA N N 120.073 0.05 1 237 60 60 TYR H H 8.574 0.02 1 238 60 60 TYR C C 177.628 0.03 1 239 60 60 TYR CA C 60.776 0.14 1 240 60 60 TYR CB C 37.327 0 1 241 60 60 TYR CG C 131.725 0 1 242 60 60 TYR N N 117.167 0.06 1 243 61 61 ALA H H 7.711 0.03 1 244 61 61 ALA C C 179.053 0.08 1 245 61 61 ALA CA C 55.508 0.07 1 246 61 61 ALA N N 117.842 0.16 1 247 62 62 ILE H H 7.729 0.01 1 248 62 62 ILE C C 176.642 0.08 1 249 62 62 ILE CA C 65.516 0.08 1 250 62 62 ILE CB C 38.199 0 1 251 62 62 ILE CG1 C 22.634 7.59 1 252 62 62 ILE CG2 C 17.186 0 1 253 62 62 ILE N N 114.655 0.12 1 254 63 63 TRP H H 8.465 0.01 1 255 63 63 TRP HE1 H 11.453 0 1 256 63 63 TRP C C 180.517 0 1 257 63 63 TRP CA C 59.863 0.05 1 258 63 63 TRP CB C 28.031 0 1 259 63 63 TRP CG C 113.249 0 1 260 63 63 TRP N N 121.643 0.08 1 261 63 63 TRP NE1 N 132.269 0 1 262 64 64 VAL C C 177.55 0 1 263 65 65 GLY H H 7.692 0.03 1 264 65 65 GLY C C 173.595 0 1 265 65 65 GLY CA C 47.772 0 1 266 65 65 GLY N N 103.531 0.06 1 267 66 66 VAL C C 178.119 0 1 268 66 66 VAL CA C 65.667 0 1 269 67 67 GLY H H 9.004 0.01 1 270 67 67 GLY C C 175.976 0.07 1 271 67 67 GLY CA C 47.114 0.06 1 272 67 67 GLY N N 110.106 0.04 1 273 68 68 ILE H H 8.214 0.01 1 274 68 68 ILE C C 179.088 0 1 275 68 68 ILE CA C 65.632 0 1 276 68 68 ILE CB C 37.938 0 1 277 68 68 ILE N N 118.071 0.14 1 278 69 69 VAL H H 8.594 0.02 1 279 69 69 VAL C C 177.148 0.18 1 280 69 69 VAL CA C 67.893 0.2 1 281 69 69 VAL CB C 31.209 0 1 282 69 69 VAL CG1 C 21.752 0 1 283 69 69 VAL N N 117.002 0.17 1 284 70 70 LEU C C 179.435 0 1 285 70 70 LEU CA C 58.281 0 1 286 71 71 ILE H H 9.229 0.01 1 287 71 71 ILE C C 179.86 0.03 1 288 71 71 ILE CA C 61.222 0.02 1 289 71 71 ILE N N 118.83 0.09 1 290 72 72 SER H H 7.284 0.01 1 291 72 72 SER C C 177.215 0.07 1 292 72 72 SER CA C 63.272 0.1 1 293 72 72 SER CB C 62.175 0 1 294 72 72 SER N N 121.719 0.12 1 295 73 73 LEU H H 8.532 0 1 296 73 73 LEU C C 178.686 0.04 1 297 73 73 LEU CA C 58.17 0.14 1 298 73 73 LEU CB C 42.087 0 1 299 73 73 LEU N N 122.468 2.49 1 300 74 74 LEU H H 8.657 0.03 1 301 74 74 LEU C C 179.048 0.05 1 302 74 74 LEU CA C 58.324 0.09 1 303 74 74 LEU CB C 41.748 0 1 304 74 74 LEU N N 118.355 0.08 1 305 75 75 SER H H 8.018 0.02 1 306 75 75 SER C C 177.257 0.03 1 307 75 75 SER CA C 62.255 0.08 1 308 75 75 SER CB C 62.902 0 1 309 75 75 SER N N 114.288 0.05 1 310 76 76 TRP H H 7.588 0.02 1 311 76 76 TRP C C 177.776 0 1 312 76 76 TRP CA C 58.615 0.29 1 313 76 76 TRP CB C 28.302 0 1 314 76 76 TRP N N 125.615 0.15 1 315 77 77 GLY H H 7.947 0.03 1 316 77 77 GLY C C 173.041 0.09 1 317 77 77 GLY CA C 47.711 0.18 1 318 77 77 GLY N N 102.96 0.13 1 319 78 78 PHE H H 8.118 0.02 1 320 78 78 PHE C C 176.76 0.02 1 321 78 78 PHE CA C 60.845 0.19 1 322 78 78 PHE N N 112.184 0.06 1 323 79 79 PHE H H 6.475 0.02 1 324 79 79 PHE C C 176.469 0.05 1 325 79 79 PHE CA C 55.579 0.08 1 326 79 79 PHE N N 110.781 0.21 1 327 80 80 GLY H H 7.355 0.01 1 328 80 80 GLY C C 174.646 0.11 1 329 80 80 GLY CA C 46.4 0.17 1 330 80 80 GLY N N 109.323 0.06 1 331 81 81 GLN H H 7.169 0.02 1 332 81 81 GLN C C 174.607 0.09 1 333 81 81 GLN CA C 56.437 0.04 1 334 81 81 GLN N N 118.534 0.08 1 335 82 82 ARG H H 7.994 0.02 1 336 82 82 ARG C C 175.478 0.42 1 337 82 82 ARG CA C 54.946 0.08 1 338 82 82 ARG CB C 31.319 0 1 339 82 82 ARG CG C 27.678 0 1 340 82 82 ARG CD C 43.593 0 1 341 82 82 ARG N N 126.262 0.14 1 342 83 83 LEU C C 174.501 0 1 343 83 83 LEU CA C 52.948 0 1 344 84 84 ASP H H 6.887 0.03 1 345 84 84 ASP C C 175.209 0.07 1 346 84 84 ASP CA C 50.66 0.12 1 347 84 84 ASP N N 117.252 0.12 1 348 85 85 LEU H H 8.485 0.01 1 349 85 85 LEU C C 175.602 0 1 350 85 85 LEU CA C 59.391 0 1 351 85 85 LEU N N 118.471 0.1 1 352 86 86 PRO C C 177.559 0 1 353 86 86 PRO CA C 66.473 0 1 354 87 87 ALA H H 7.285 0.03 1 355 87 87 ALA C C 179.148 0.08 1 356 87 87 ALA CA C 55.683 0.09 1 357 87 87 ALA CB C 17.575 0 1 358 87 87 ALA N N 117.076 0.12 1 359 88 88 ILE H H 7.633 0.01 1 360 88 88 ILE C C 178.155 0 1 361 88 88 ILE CA C 64.459 0.08 1 362 88 88 ILE CB C 37.486 0 1 363 88 88 ILE N N 117.221 0.02 1 364 89 89 ILE C C 178.424 0 1 365 89 89 ILE CA C 64.636 0 1 366 90 90 GLY H H 8.466 0.01 1 367 90 90 GLY C C 175.996 0.02 1 368 90 90 GLY CA C 47.63 0.15 1 369 90 90 GLY N N 107.357 0.08 1 370 91 91 MET H H 8.584 0.01 1 371 91 91 MET C C 178.094 0.21 1 372 91 91 MET CA C 60.32 0.17 1 373 91 91 MET CB C 32.714 0 1 374 91 91 MET N N 120.494 0.09 1 375 92 92 MET H H 8.272 0.01 1 376 92 92 MET C C 178.304 0 1 377 92 92 MET CA C 59.947 0 1 378 92 92 MET CB C 32.911 0 1 379 92 92 MET N N 119.483 0.08 1 380 96 96 ALA C C 178.694 0 1 381 96 96 ALA CA C 55.07 0 1 382 97 97 GLY H H 8.25 0.02 1 383 97 97 GLY C C 175.002 0.01 1 384 97 97 GLY CA C 48.514 0.13 1 385 97 97 GLY N N 104.721 0.26 1 386 102 102 ASN C C 176.511 0 1 387 102 102 ASN CA C 56.154 0 1 388 103 103 LEU H H 8.109 0.02 1 389 103 103 LEU C C 176.954 0.05 1 390 103 103 LEU CA C 54.735 0.13 1 391 103 103 LEU CB C 42.555 0 1 392 103 103 LEU CG C 27.061 0 1 393 103 103 LEU CD1 C 26.179 0 1 394 103 103 LEU N N 113.283 0.2 1 395 104 104 LEU H H 7.266 0.02 1 396 104 104 LEU C C 176.325 0.2 1 397 104 104 LEU CA C 54.252 0.2 1 398 104 104 LEU CB C 43.713 0 1 399 104 104 LEU CG C 26.809 0 1 400 104 104 LEU N N 114.466 0.26 1 401 105 105 SER H H 6.72 0.01 1 402 105 105 SER C C 175.423 0.38 1 403 105 105 SER CA C 57.014 0.02 1 404 105 105 SER CB C 63.599 0 1 405 105 105 SER N N 110.786 0.1 1 406 106 106 ARG H H 9.431 0.03 1 407 106 106 ARG CA C 55.815 0 1 408 106 106 ARG N N 127.5 0.02 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D solid-state hCANH' '3D solid-state hCONH' '3D solid-state hCA(CO)NH' '3D solid-state hCO(CA)NH' '2D CC CORD' '3D NCACX' '2D solid-state hNH' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'EmrE S64V Mutant, B monomer' _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 3 3 PRO C C 177.785 0 1 2 3 3 PRO CA C 64.223 0 1 3 4 4 TYR H H 7.879 0.01 1 4 4 4 TYR C C 178.237 0.06 1 5 4 4 TYR CA C 62.321 0.13 1 6 4 4 TYR N N 115.561 0.04 1 7 5 5 ILE H H 7.448 0.01 1 8 5 5 ILE C C 177.966 0.01 1 9 5 5 ILE CA C 64.513 0.1 1 10 5 5 ILE CB C 36.546 0 1 11 5 5 ILE N N 120.838 0.11 1 12 6 6 TYR H H 6.163 0.03 1 13 6 6 TYR C C 178.187 0 1 14 6 6 TYR CA C 60.334 0 1 15 6 6 TYR N N 116.94 0.1 1 16 7 7 LEU C C 177.947 0 1 17 7 7 LEU CA C 57.592 0 1 18 8 8 GLY H H 8.477 0.01 1 19 8 8 GLY C C 174.714 0.03 1 20 8 8 GLY CA C 47.433 0.03 1 21 8 8 GLY N N 103.432 0.04 1 22 9 9 GLY H H 8.111 0.02 1 23 9 9 GLY C C 173.418 0.03 1 24 9 9 GLY CA C 47.293 0.1 1 25 9 9 GLY N N 107.561 0.13 1 26 10 10 ALA H H 8.027 0.03 1 27 10 10 ALA C C 180.325 0 1 28 10 10 ALA CA C 55.245 0.01 1 29 10 10 ALA CB C 17.888 0 1 30 10 10 ALA N N 124.835 0.08 1 31 13 13 ALA C C 179.216 0 1 32 13 13 ALA CA C 55.557 0 1 33 14 14 GLU H H 7.423 0.01 1 34 14 14 GLU C C 177.916 0 1 35 14 14 GLU CA C 59.245 0.06 1 36 14 14 GLU CB C 28.508 0 1 37 14 14 GLU CG C 33.915 0 1 38 14 14 GLU N N 118.506 0.22 1 39 16 16 ILE C C 178.17 0 1 40 16 16 ILE CA C 64.651 0 1 41 17 17 GLY H H 8.354 0.02 1 42 17 17 GLY C C 173.99 0.37 1 43 17 17 GLY CA C 47.402 0.25 1 44 17 17 GLY N N 108.655 0.3 1 45 18 18 THR H H 8.986 0.02 1 46 18 18 THR C C 178.048 0 1 47 18 18 THR CA C 66.811 0.05 1 48 18 18 THR CB C 68.038 0 1 49 18 18 THR CG2 C 23.123 0 1 50 18 18 THR N N 122.751 0.13 1 51 20 20 LEU C C 178.966 0 1 52 20 20 LEU CA C 58.135 0 1 53 21 21 MET H H 8.112 0.01 1 54 21 21 MET C C 181.075 0.04 1 55 21 21 MET CA C 59.18 0.05 1 56 21 21 MET CB C 31.156 0 1 57 21 21 MET N N 120.575 0.04 1 58 22 22 LYS H H 7.276 0.01 1 59 22 22 LYS CA C 58.688 0 1 60 22 22 LYS N N 122.732 0.12 1 61 25 25 GLU C C 178.096 0 1 62 25 25 GLU CA C 55.929 0 1 63 26 26 GLY H H 9.163 0.04 1 64 26 26 GLY C C 174.457 0.08 1 65 26 26 GLY CA C 46.783 0 1 66 26 26 GLY N N 113.084 0.16 1 67 27 27 PHE C C 173.618 0 1 68 28 28 THR H H 7.212 0.01 1 69 28 28 THR CA C 61.811 0 1 70 28 28 THR N N 100.977 0.05 1 71 29 29 ARG C C 177.807 0 1 72 29 29 ARG CA C 54.112 0 1 73 30 30 LEU H H 8.835 0.01 1 74 30 30 LEU C C 177.081 0 1 75 30 30 LEU CA C 59.736 0.12 1 76 30 30 LEU N N 130.307 0.06 1 77 31 31 TRP H H 9.079 0.02 1 78 31 31 TRP C C 177.221 0 1 79 31 31 TRP CA C 61.371 0 1 80 31 31 TRP N N 118.447 0.09 1 81 32 32 PRO C C 179.674 0 1 82 32 32 PRO CA C 65.41 0 1 83 33 33 SER H H 6.925 0.02 1 84 33 33 SER C C 174.993 0.06 1 85 33 33 SER CA C 63.751 0.13 1 86 33 33 SER CB C 61.991 0 1 87 33 33 SER N N 115.292 0.22 1 88 34 34 VAL H H 8.09 0.03 1 89 34 34 VAL C C 178.291 0 1 90 34 34 VAL CA C 66.621 0.06 1 91 34 34 VAL N N 121.328 0.09 1 92 35 35 GLY H H 8.428 0.02 1 93 35 35 GLY C C 174.539 0.04 1 94 35 35 GLY CA C 48.031 0.23 1 95 35 35 GLY N N 103.953 0.05 1 96 36 36 THR H H 7.943 0.02 1 97 36 36 THR C C 174.949 0.11 1 98 36 36 THR CA C 68.6 0.19 1 99 36 36 THR N N 120.424 0.03 1 100 37 37 ILE H H 7.428 0.01 1 101 37 37 ILE C C 178.086 0.14 1 102 37 37 ILE CA C 65.666 0.06 1 103 37 37 ILE N N 118.53 0.04 1 104 38 38 ILE H H 8.036 0.05 1 105 38 38 ILE C C 177.892 0.47 1 106 38 38 ILE CA C 65.71 0.05 1 107 38 38 ILE N N 118.671 0.04 1 108 39 39 CYS H H 7.831 0.03 1 109 39 39 CYS C C 177.274 0.11 1 110 39 39 CYS CA C 65.35 0.05 1 111 39 39 CYS CB C 26.316 0 1 112 39 39 CYS N N 116.063 0.17 1 113 40 40 TYR H H 8.54 0.02 1 114 40 40 TYR C C 177.38 0 1 115 40 40 TYR CA C 57.768 0 1 116 40 40 TYR N N 119.21 0.02 1 117 42 42 ALA C C 178.305 0 1 118 42 42 ALA CA C 55.323 0 1 119 43 43 SER H H 8.015 0.01 1 120 43 43 SER C C 177.51 0.15 1 121 43 43 SER CA C 62.273 0.04 1 122 43 43 SER CB C 63.315 0 1 123 43 43 SER N N 110.61 0.14 1 124 45 45 TRP C C 178.547 0 1 125 45 45 TRP CA C 62.857 0 1 126 46 46 LEU H H 8.594 0.03 1 127 46 46 LEU C C 180.135 0.04 1 128 46 46 LEU CA C 58.077 0.07 1 129 46 46 LEU CB C 40.715 0 1 130 46 46 LEU N N 119.68 0.06 1 131 47 47 LEU H H 9.026 0.04 1 132 47 47 LEU CA C 57.44 0.06 1 133 47 47 LEU CB C 39.821 0 1 134 47 47 LEU CG C 26.552 0 1 135 47 47 LEU N N 124.075 0.05 1 136 48 48 ALA C C 180.292 0 1 137 48 48 ALA CA C 55.597 0 1 138 49 49 GLN H H 6.84 0.02 1 139 49 49 GLN C C 177.368 0 1 140 49 49 GLN CA C 55.951 0.01 1 141 49 49 GLN CB C 26.008 0 1 142 49 49 GLN N N 113.551 0.15 1 143 51 51 LEU C C 175.849 0 1 144 51 51 LEU CA C 55.209 0 1 145 52 52 ALA H H 7.001 0.01 1 146 52 52 ALA C C 177.625 0.22 1 147 52 52 ALA CA C 53.139 0.25 1 148 52 52 ALA CB C 17.429 0 1 149 52 52 ALA N N 119.977 0.24 1 150 53 53 TYR H H 7.241 0.03 1 151 53 53 TYR C C 174.602 0.23 1 152 53 53 TYR CA C 58.025 0.1 1 153 53 53 TYR CB C 42.659 0 1 154 53 53 TYR CD1 C 132.688 0 1 155 53 53 TYR N N 112.377 0.17 1 156 56 56 THR C C 176.097 0 1 157 57 57 GLY H H 9.934 0 1 158 57 57 GLY C C 175.147 0.09 1 159 57 57 GLY CA C 47.236 0.16 1 160 57 57 GLY N N 106.811 0.05 1 161 58 58 ILE H H 6.228 0.01 1 162 58 58 ILE C C 176.712 0.01 1 163 58 58 ILE CA C 64.945 0.15 1 164 58 58 ILE N N 117.04 0.04 1 165 59 59 ALA H H 7.621 0.02 1 166 59 59 ALA C C 178.016 0.09 1 167 59 59 ALA CA C 55.584 0.02 1 168 59 59 ALA CB C 17.133 0 1 169 59 59 ALA N N 121.278 0.1 1 170 61 61 ALA C C 179.09 0 1 171 61 61 ALA CA C 55.023 0 1 172 62 62 ILE H H 8.226 0.01 1 173 62 62 ILE C C 176.913 0.29 1 174 62 62 ILE CA C 66.35 0.07 1 175 62 62 ILE CB C 37.741 0 1 176 62 62 ILE CG1 C 29.541 0 1 177 62 62 ILE CG2 C 16.942 0 1 178 62 62 ILE CD1 C 13.247 0 1 179 62 62 ILE N N 115.25 0.11 1 180 63 63 TRP HE1 H 9.9 0 1 181 63 63 TRP C C 179.701 0 1 182 63 63 TRP CA C 60.003 0 1 183 63 63 TRP NE1 N 129.946 0 1 184 64 64 VAL H H 8.401 0.03 1 185 64 64 VAL C C 180.442 0.1 1 186 64 64 VAL CA C 64.109 0.13 1 187 64 64 VAL CB C 30.184 0.13 1 188 64 64 VAL CG1 C 19.671 0.15 1 189 64 64 VAL CG2 C 18.577 0.12 1 190 64 64 VAL N N 110.656 0.12 1 191 65 65 GLY H H 8.038 0.35 1 192 65 65 GLY C C 173.346 0.06 1 193 65 65 GLY CA C 46.876 0.01 1 194 65 65 GLY N N 107.864 0.39 1 195 66 66 VAL C C 178.119 0 1 196 66 66 VAL CA C 67.062 0 1 197 67 67 GLY H H 9.133 0.02 1 198 67 67 GLY C C 174.614 0 1 199 67 67 GLY CA C 47.383 0.09 1 200 67 67 GLY N N 106.472 0.03 1 201 68 68 ILE H H 6.52 0.01 1 202 68 68 ILE C C 177.784 0.05 1 203 68 68 ILE CA C 60.258 0.28 1 204 68 68 ILE N N 117.556 0.05 1 205 70 70 LEU H H 8.323 0.01 1 206 70 70 LEU C C 178.645 0.17 1 207 70 70 LEU CA C 57.775 0.07 1 208 70 70 LEU CB C 40.721 0 1 209 70 70 LEU CG C 26.586 0 1 210 70 70 LEU N N 121.828 0.03 1 211 71 71 ILE H H 8.416 0.03 1 212 71 71 ILE C C 178.228 0.07 1 213 71 71 ILE CA C 64.51 0.07 1 214 71 71 ILE CB C 36.679 0 1 215 71 71 ILE N N 119.057 0.14 1 216 74 74 LEU C C 179.435 0 1 217 74 74 LEU CA C 58.277 0 1 218 75 75 SER H H 8.405 0.03 1 219 75 75 SER C C 177.354 0.05 1 220 75 75 SER CA C 62.116 0.07 1 221 75 75 SER N N 116.715 0.07 1 222 76 76 TRP H H 7.701 0.02 1 223 76 76 TRP C C 177.729 0.03 1 224 76 76 TRP CA C 58.594 0.04 1 225 76 76 TRP CB C 28.468 0 1 226 76 76 TRP N N 124.354 0.08 1 227 77 77 GLY H H 8.592 0.03 1 228 77 77 GLY C C 173.568 0.08 1 229 77 77 GLY CA C 46.77 0.16 1 230 77 77 GLY N N 105.213 0.18 1 231 78 78 PHE H H 7.648 0.05 1 232 78 78 PHE C C 175.652 0.04 1 233 78 78 PHE CA C 58.262 0.1 1 234 78 78 PHE N N 109.844 0.15 1 235 79 79 PHE H H 7.095 0.03 1 236 79 79 PHE C C 177.021 0.12 1 237 79 79 PHE CA C 56.351 0.17 1 238 79 79 PHE CB C 38.434 0 1 239 79 79 PHE N N 115.343 0.07 1 240 80 80 GLY H H 8.465 0.02 1 241 80 80 GLY C C 174.811 0 1 242 80 80 GLY CA C 46.346 0 1 243 80 80 GLY N N 109.209 0.14 1 244 83 83 LEU H H 8.322 0 1 245 83 83 LEU C C 173.99 0 1 246 83 83 LEU CA C 54.131 0.1 1 247 83 83 LEU N N 123.972 0 1 248 84 84 ASP H H 6.862 0.03 1 249 84 84 ASP C C 174.916 0.07 1 250 84 84 ASP CA C 50.834 0.14 1 251 84 84 ASP CB C 42.536 0 1 252 84 84 ASP N N 119.451 0.1 1 253 85 85 LEU H H 8.94 0.02 1 254 85 85 LEU C C 176.227 0 1 255 85 85 LEU CA C 59.292 0.11 1 256 85 85 LEU CB C 38.613 0 1 257 85 85 LEU N N 118.134 0.09 1 258 86 86 PRO C C 177.327 0 1 259 86 86 PRO CA C 66.481 0 1 260 87 87 ALA H H 7.358 0.02 1 261 87 87 ALA C C 179.185 0.07 1 262 87 87 ALA CA C 55.677 0.09 1 263 87 87 ALA CB C 17.575 0 1 264 87 87 ALA N N 117.238 0.07 1 265 88 88 ILE H H 7.625 0.01 1 266 88 88 ILE C C 178.155 0 1 267 88 88 ILE CA C 64.412 0.07 1 268 88 88 ILE CB C 37.109 0 1 269 88 88 ILE CG1 C 28.82 0 1 270 88 88 ILE CG2 C 17.023 0 1 271 88 88 ILE N N 117.151 0.1 1 272 89 89 ILE C C 178.44 0 1 273 89 89 ILE CA C 64.671 0 1 274 90 90 GLY H H 8.664 0.02 1 275 90 90 GLY C C 175.616 0.03 1 276 90 90 GLY CA C 47.748 0.18 1 277 90 90 GLY N N 107.058 0.05 1 278 91 91 MET H H 8.294 0.02 1 279 91 91 MET C C 178.24 0.02 1 280 91 91 MET CA C 60.081 0.1 1 281 91 91 MET CB C 33.024 0 1 282 91 91 MET N N 119.349 0.15 1 283 92 92 MET H H 8.052 0.02 1 284 92 92 MET C C 177.648 0 1 285 92 92 MET CA C 59.546 0.06 1 286 92 92 MET CB C 32.601 0 1 287 92 92 MET N N 118.665 0.06 1 288 95 95 CYS CB C 25.787 0 1 289 96 96 ALA C C 178.556 0 1 290 96 96 ALA CA C 55.07 0 1 291 97 97 GLY H H 8.245 0.05 1 292 97 97 GLY C C 174.942 0.07 1 293 97 97 GLY CA C 48.692 0.05 1 294 97 97 GLY N N 104.897 0.05 1 295 102 102 ASN C C 176.387 0 1 296 102 102 ASN CA C 56.48 0.14 1 297 102 102 ASN CB C 39.006 0 1 298 102 102 ASN N N 114.765 0.03 1 299 103 103 LEU C C 178.161 0.02 1 300 103 103 LEU CA C 56.172 0.11 1 301 103 103 LEU CB C 42.826 0 1 302 103 103 LEU CG C 26.953 0 1 303 103 103 LEU N N 114.782 0.16 1 304 104 104 LEU H H 7.59 0.02 1 305 104 104 LEU C C 176.994 0.04 1 306 104 104 LEU CA C 54.68 0.12 1 307 104 104 LEU CB C 44.724 0 1 308 104 104 LEU N N 113.569 0.16 1 309 105 105 SER H H 7.457 0.03 1 310 105 105 SER C C 176.629 0.09 1 311 105 105 SER CA C 58.436 0.11 1 312 105 105 SER CB C 64.14 0 1 313 105 105 SER N N 111.942 0.14 1 314 106 106 ARG H H 9.948 0.03 1 315 106 106 ARG C C 176.941 0 1 316 106 106 ARG CA C 54.439 0.1 1 317 106 106 ARG CB C 29.958 0 1 318 106 106 ARG CG C 26.933 0 1 319 106 106 ARG N N 129.385 0.17 1 stop_ save_