data_16783 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Smr in bicelles ; _BMRB_accession_number 16783 _BMRB_flat_file_name bmr16783.str _Entry_type original _Submission_date 2010-03-22 _Accession_date 2010-03-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'S. aureus small multidrug resistance pump in phospholipid bicelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Poget Sebastien F. . 2 Richard Harris . . 3 Sean Cahill M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 86 "13C chemical shifts" 244 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-05 update BMRB 'Update entry citation' 2010-05-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, 15N backbone NMR assignments of the Staphylococcus aureus small multidrug-resistance pump (Smr) in a functionally active conformation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20407887 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Poget Sebastien F. . 2 Harris Richard . . 3 Cahill Sean M. . 4 Girvin Mark E. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 139 _Page_last 142 _Year 2010 _Details . loop_ _Keyword bicelle mdr 'membrane protein' NMR Smr stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Smr dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monomer 1' $Smr 'monomer 2' $Smr stop_ _System_molecular_weight 23346 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Smr _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Smr _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'membrane transporter' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MPYIYLIIAISTEVIGSAFL KSSEGFSKFIPSLGTIISFG ICFYFLSKTMQHLPLNITYA TWAGLGLVLTTVVSIIIFKE QINLITIVSIVLIIVGVVSL NIFGTSH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 TYR 4 ILE 5 TYR 6 LEU 7 ILE 8 ILE 9 ALA 10 ILE 11 SER 12 THR 13 GLU 14 VAL 15 ILE 16 GLY 17 SER 18 ALA 19 PHE 20 LEU 21 LYS 22 SER 23 SER 24 GLU 25 GLY 26 PHE 27 SER 28 LYS 29 PHE 30 ILE 31 PRO 32 SER 33 LEU 34 GLY 35 THR 36 ILE 37 ILE 38 SER 39 PHE 40 GLY 41 ILE 42 CYS 43 PHE 44 TYR 45 PHE 46 LEU 47 SER 48 LYS 49 THR 50 MET 51 GLN 52 HIS 53 LEU 54 PRO 55 LEU 56 ASN 57 ILE 58 THR 59 TYR 60 ALA 61 THR 62 TRP 63 ALA 64 GLY 65 LEU 66 GLY 67 LEU 68 VAL 69 LEU 70 THR 71 THR 72 VAL 73 VAL 74 SER 75 ILE 76 ILE 77 ILE 78 PHE 79 LYS 80 GLU 81 GLN 82 ILE 83 ASN 84 LEU 85 ILE 86 THR 87 ILE 88 VAL 89 SER 90 ILE 91 VAL 92 LEU 93 ILE 94 ILE 95 VAL 96 GLY 97 VAL 98 VAL 99 SER 100 LEU 101 ASN 102 ILE 103 PHE 104 GLY 105 THR 106 SER 107 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ BAD01019 "QacC [Staphylococcus warneri]" 100.00 107 100.00 100.00 4.56e-65 DBJ BAE92298 "multi-drug efflux pump [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 DBJ BAP94573 "multidrug resistance efflux protein QacC [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 EMBL CAA33598 "unnamed protein product [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 EMBL CAA44471 "ethidium bromide resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 EMBL CAA44472 "ethidium bromide resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 EMBL CAA86016 "QacC [Staphylococcus sp.]" 100.00 107 99.07 100.00 1.88e-64 EMBL CAC14916 "smr protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 GB AAA26666 "resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 GB AAA26668 "ethidium resistance protein (ebr) [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 GB AAA60379 "QacC [Staphylococcus epidermidis]" 100.00 107 100.00 100.00 4.56e-65 GB AAB02114 "resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 GB AAB07747 "multidrug resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 PRF 1907159A "ethidium bromide resistance gene" 100.00 107 100.00 100.00 4.56e-65 REF NP_647561 "ethidium bromide resistance determinant [Staphylococcus epidermidis]" 100.00 107 100.00 100.00 4.56e-65 REF NP_863640 "multidrug resistance efflux protein Smr [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 REF NP_878005 "quaternary ammonium compound-resistance protein QacC [Staphylococcus aureus]" 100.00 107 100.00 100.00 4.56e-65 REF NP_940784 "QacC [Staphylococcus warneri]" 100.00 107 100.00 100.00 4.56e-65 REF WP_001146389 "MULTISPECIES: quaternary ammonium compound efflux SMR transporter QacC [Bacteria]" 100.00 107 100.00 100.00 4.56e-65 SP P14319 "RecName: Full=Quaternary ammonium compound-resistance protein QacC; AltName: Full=Ethidium bromide resistance protein; AltName:" 100.00 107 100.00 100.00 4.56e-65 SP Q55339 "RecName: Full=Quaternary ammonium compound-resistance protein QacC; AltName: Full=Quaternary ammonium determinant C [Staphyloco" 100.00 107 99.07 100.00 1.88e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Smr firmicutes 1280 Bacteria . Staphylococcus aureus 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 $Smr 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Smr 1 mM '[U-100% 13C; U-100% 15N; U-100% 2H]' DHPC 200 mM 'natural abundance' DMPC 84 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' TSP 1 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _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_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HN(CA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_1 save_ save_2D_CACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.8 . pH pressure 1 . atm temperature 315.5 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CB' '2D CACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'monomer 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 8.622 0.007 1 2 1 1 MET C C 174.196 0.400 1 3 1 1 MET CA C 55.702 0.400 1 4 1 1 MET CB C 28.472 0.400 1 5 1 1 MET N N 128.891 0.079 1 6 2 2 PRO C C 177.631 0.400 1 7 2 2 PRO CA C 65.637 0.400 1 8 3 3 TYR H H 7.221 0.013 1 9 3 3 TYR C C 178.113 0.400 1 10 3 3 TYR CA C 60.917 0.027 1 11 3 3 TYR N N 113.403 0.051 1 12 4 4 ILE H H 7.495 0.010 1 13 4 4 ILE C C 178.380 0.002 1 14 4 4 ILE CA C 63.980 0.400 1 15 4 4 ILE CB C 35.181 0.400 1 16 4 4 ILE N N 121.049 0.082 1 17 5 5 TYR H H 7.860 0.008 1 18 5 5 TYR C C 178.589 0.028 1 19 5 5 TYR CA C 57.998 0.026 1 20 5 5 TYR CB C 35.700 0.029 1 21 5 5 TYR N N 119.218 0.081 1 22 6 6 LEU H H 7.856 0.005 1 23 6 6 LEU C C 179.041 0.051 1 24 6 6 LEU CA C 57.762 0.029 1 25 6 6 LEU CB C 40.876 0.001 1 26 6 6 LEU N N 120.858 0.051 1 27 7 7 ILE H H 8.301 0.011 1 28 7 7 ILE C C 179.784 0.021 1 29 7 7 ILE CA C 65.341 0.099 1 30 7 7 ILE CB C 37.103 0.400 1 31 7 7 ILE N N 120.368 0.056 1 32 8 8 ILE H H 8.373 0.004 1 33 8 8 ILE C C 179.168 0.400 1 34 8 8 ILE CA C 65.903 0.032 1 35 8 8 ILE CB C 36.561 0.400 1 36 8 8 ILE N N 124.024 0.110 1 37 9 9 ALA H H 8.749 0.012 1 38 9 9 ALA C C 180.188 0.012 1 39 9 9 ALA CA C 55.678 0.031 1 40 9 9 ALA CB C 18.265 0.400 1 41 9 9 ALA N N 125.739 0.049 1 42 10 10 ILE H H 9.071 0.014 1 43 10 10 ILE C C 177.328 0.024 1 44 10 10 ILE CA C 65.017 0.029 1 45 10 10 ILE CB C 38.433 0.400 1 46 10 10 ILE N N 120.160 0.044 1 47 11 11 SER H H 8.328 0.016 1 48 11 11 SER C C 176.186 0.400 1 49 11 11 SER CA C 63.435 0.400 1 50 11 11 SER CB C 62.726 0.400 1 51 11 11 SER N N 115.047 0.091 1 52 12 12 THR H H 8.110 0.007 1 53 12 12 THR C C 177.470 0.400 1 54 12 12 THR CA C 64.941 0.020 1 55 12 12 THR N N 109.361 0.063 1 56 13 13 GLU H H 7.685 0.009 1 57 13 13 GLU C C 177.446 0.006 1 58 13 13 GLU CA C 59.049 0.015 1 59 13 13 GLU CB C 27.016 0.400 1 60 13 13 GLU N N 125.828 0.076 1 61 14 14 VAL H H 7.504 0.007 1 62 14 14 VAL C C 178.679 0.020 1 63 14 14 VAL CA C 65.693 0.034 1 64 14 14 VAL CB C 30.761 0.400 1 65 14 14 VAL N N 120.875 0.067 1 66 15 15 ILE H H 7.836 0.016 1 67 15 15 ILE C C 177.358 0.400 1 68 15 15 ILE CA C 65.126 0.008 1 69 15 15 ILE N N 119.407 0.107 1 70 16 16 GLY H H 8.238 0.011 1 71 16 16 GLY C C 175.860 0.001 1 72 16 16 GLY CA C 47.967 0.009 1 73 16 16 GLY N N 107.715 0.059 1 74 17 17 SER H H 8.182 0.019 1 75 17 17 SER C C 175.167 0.400 1 76 17 17 SER CA C 62.396 0.069 1 77 17 17 SER N N 119.139 0.104 1 78 18 18 ALA H H 7.504 0.010 1 79 18 18 ALA C C 180.618 0.012 1 80 18 18 ALA CA C 54.585 0.031 1 81 18 18 ALA CB C 17.498 0.040 1 82 18 18 ALA N N 124.719 0.067 1 83 19 19 PHE H H 8.284 0.012 1 84 19 19 PHE C C 178.410 0.041 1 85 19 19 PHE CA C 60.875 0.033 1 86 19 19 PHE CB C 37.818 0.400 1 87 19 19 PHE N N 119.113 0.039 1 88 20 20 LEU H H 8.506 0.010 1 89 20 20 LEU C C 181.690 0.400 1 90 20 20 LEU CA C 58.111 0.033 1 91 20 20 LEU N N 122.478 0.092 1 92 21 21 LYS H H 7.770 0.011 1 93 21 21 LYS C C 178.612 0.005 1 94 21 21 LYS CA C 59.136 0.065 1 95 21 21 LYS CB C 31.467 0.400 1 96 21 21 LYS N N 122.501 0.143 1 97 22 22 SER H H 7.912 0.014 1 98 22 22 SER C C 175.010 0.025 1 99 22 22 SER CA C 60.580 0.015 1 100 22 22 SER CB C 63.385 0.400 1 101 22 22 SER N N 115.408 0.130 1 102 23 23 SER H H 8.050 0.004 1 103 23 23 SER C C 173.919 0.400 1 104 23 23 SER CA C 60.713 0.023 1 105 23 23 SER CB C 63.713 0.400 1 106 23 23 SER N N 115.544 0.053 1 107 24 24 GLU H H 7.755 0.005 1 108 24 24 GLU C C 177.920 0.013 1 109 24 24 GLU CA C 56.238 0.017 1 110 24 24 GLU CB C 26.455 0.400 1 111 24 24 GLU N N 120.749 0.051 1 112 25 25 GLY H H 8.962 0.013 1 113 25 25 GLY C C 174.883 0.400 1 114 25 25 GLY CA C 46.898 0.033 1 115 25 25 GLY N N 112.853 0.031 1 116 26 26 PHE H H 7.587 0.010 1 117 26 26 PHE C C 173.376 0.016 1 118 26 26 PHE CA C 59.675 0.052 1 119 26 26 PHE CB C 35.939 0.400 1 120 26 26 PHE N N 113.337 0.046 1 121 27 27 SER H H 7.715 0.007 1 122 27 27 SER C C 175.049 0.400 1 123 27 27 SER CA C 58.813 0.056 1 124 27 27 SER N N 107.638 0.060 1 125 28 28 LYS H H 7.349 0.005 1 126 28 28 LYS C C 178.326 0.400 1 127 28 28 LYS CA C 54.422 0.400 1 128 28 28 LYS CB C 33.167 0.400 1 129 28 28 LYS N N 121.025 0.060 1 130 31 31 PRO C C 179.564 0.400 1 131 31 31 PRO CA C 64.683 0.031 1 132 32 32 SER H H 7.348 0.010 1 133 32 32 SER C C 175.235 0.400 1 134 32 32 SER CA C 63.699 0.020 1 135 32 32 SER CB C 61.517 0.020 1 136 32 32 SER N N 117.761 0.030 1 137 33 33 LEU H H 8.048 0.007 1 138 33 33 LEU C C 179.210 0.027 1 139 33 33 LEU CA C 57.570 0.012 1 140 33 33 LEU CB C 40.193 0.033 1 141 33 33 LEU N N 123.387 0.068 1 142 34 34 GLY H H 8.370 0.011 1 143 34 34 GLY C C 176.052 0.001 1 144 34 34 GLY CA C 46.489 0.042 1 145 34 34 GLY N N 105.308 0.050 1 146 35 35 THR H H 7.951 0.005 1 147 35 35 THR C C 175.238 0.400 1 148 35 35 THR CA C 68.240 0.082 1 149 35 35 THR N N 121.502 0.065 1 150 36 36 ILE H H 7.359 0.010 1 151 36 36 ILE C C 177.515 0.018 1 152 36 36 ILE CA C 65.104 0.017 1 153 36 36 ILE CB C 37.495 0.400 1 154 36 36 ILE N N 120.742 0.090 1 155 37 37 ILE H H 8.195 0.014 1 156 37 37 ILE C C 177.463 0.002 1 157 37 37 ILE CA C 64.886 0.055 1 158 37 37 ILE CB C 37.437 0.055 1 159 37 37 ILE N N 117.290 0.076 1 160 38 38 SER H H 8.028 0.007 1 161 38 38 SER C C 176.813 0.400 1 162 38 38 SER CA C 63.802 0.005 1 163 38 38 SER CB C 62.733 0.400 1 164 38 38 SER N N 114.139 0.055 1 165 39 39 PHE H H 8.341 0.006 1 166 39 39 PHE C C 177.870 0.400 1 167 39 39 PHE CA C 61.705 0.013 1 168 39 39 PHE CB C 37.101 0.018 1 169 39 39 PHE N N 117.370 0.075 1 170 40 40 GLY H H 8.546 0.005 1 171 40 40 GLY C C 174.304 0.018 1 172 40 40 GLY CA C 47.778 0.010 1 173 40 40 GLY N N 109.736 0.077 1 174 41 41 ILE H H 8.018 0.008 1 175 41 41 ILE C C 177.349 0.400 1 176 41 41 ILE CA C 65.645 0.028 1 177 41 41 ILE CB C 37.289 0.069 1 178 41 41 ILE N N 120.906 0.098 1 179 42 42 CYS H H 8.304 0.010 1 180 42 42 CYS C C 176.446 0.063 1 181 42 42 CYS CA C 63.323 0.014 1 182 42 42 CYS CB C 26.499 0.032 1 183 42 42 CYS N N 120.990 0.041 1 184 43 43 PHE H H 8.615 0.006 1 185 43 43 PHE C C 178.365 0.034 1 186 43 43 PHE CA C 60.736 0.013 1 187 43 43 PHE CB C 37.334 0.400 1 188 43 43 PHE N N 116.592 0.069 1 189 44 44 TYR H H 8.108 0.008 1 190 44 44 TYR C C 178.069 0.015 1 191 44 44 TYR CA C 62.179 0.008 1 192 44 44 TYR CB C 37.497 0.400 1 193 44 44 TYR N N 121.375 0.039 1 194 45 45 PHE H H 8.390 0.009 1 195 45 45 PHE C C 179.355 0.400 1 196 45 45 PHE CA C 63.684 0.026 1 197 45 45 PHE CB C 37.440 0.400 1 198 45 45 PHE N N 116.969 0.031 1 199 46 46 LEU H H 9.474 0.006 1 200 46 46 LEU CA C 57.938 0.400 1 201 46 46 LEU CB C 41.992 0.400 1 202 46 46 LEU N N 126.054 0.070 1 203 47 47 SER C C 177.792 0.400 1 204 47 47 SER CA C 58.959 0.400 1 205 48 48 LYS H H 7.333 0.011 1 206 48 48 LYS C C 180.171 0.010 1 207 48 48 LYS CA C 57.837 0.003 1 208 48 48 LYS CB C 30.460 0.400 1 209 48 48 LYS N N 121.327 0.059 1 210 49 49 THR H H 8.114 0.005 1 211 49 49 THR C C 177.215 0.400 1 212 49 49 THR CA C 69.080 0.022 1 213 49 49 THR N N 117.834 0.052 1 214 50 50 MET H H 7.628 0.006 1 215 50 50 MET C C 175.849 0.006 1 216 50 50 MET CA C 57.527 0.014 1 217 50 50 MET CB C 32.209 0.400 1 218 50 50 MET N N 118.186 0.058 1 219 51 51 GLN H H 7.325 0.006 1 220 51 51 GLN C C 176.182 0.040 1 221 51 51 GLN CA C 57.420 0.037 1 222 51 51 GLN CB C 28.862 0.400 1 223 51 51 GLN N N 116.833 0.072 1 224 52 52 HIS H H 7.651 0.007 1 225 52 52 HIS C C 174.503 0.044 1 226 52 52 HIS CA C 56.763 0.027 1 227 52 52 HIS CB C 33.821 0.400 1 228 52 52 HIS N N 115.592 0.092 1 229 53 53 LEU H H 7.951 0.007 1 230 53 53 LEU C C 174.260 0.400 1 231 53 53 LEU CA C 51.625 0.400 1 232 53 53 LEU CB C 42.816 0.400 1 233 53 53 LEU N N 120.975 0.071 1 234 60 60 ALA C C 179.675 0.005 1 235 60 60 ALA CA C 55.508 0.046 1 236 61 61 THR H H 7.889 0.009 1 237 61 61 THR C C 175.744 0.400 1 238 61 61 THR CA C 67.279 0.047 1 239 61 61 THR N N 113.328 0.050 1 240 62 62 TRP H H 8.663 0.011 1 241 62 62 TRP HE1 H 8.490 0.400 1 242 62 62 TRP C C 178.896 0.400 1 243 62 62 TRP CA C 60.887 0.400 1 244 62 62 TRP CB C 31.871 0.400 1 245 62 62 TRP N N 122.838 0.050 1 246 62 62 TRP NE1 N 127.429 0.400 1 247 63 63 ALA H H 9.010 0.016 1 248 63 63 ALA C C 180.097 0.001 1 249 63 63 ALA CA C 53.993 0.043 1 250 63 63 ALA N N 122.310 0.024 1 251 64 64 GLY H H 8.224 0.007 1 252 64 64 GLY C C 175.146 0.400 1 253 64 64 GLY CA C 47.113 0.022 1 254 64 64 GLY N N 104.420 0.042 1 255 65 65 LEU H H 8.397 0.005 1 256 65 65 LEU C C 179.414 0.018 1 257 65 65 LEU CA C 57.063 0.032 1 258 65 65 LEU CB C 40.039 0.400 1 259 65 65 LEU N N 118.300 0.074 1 260 66 66 GLY H H 7.737 0.010 1 261 66 66 GLY CA C 47.040 0.400 1 262 66 66 GLY N N 108.154 0.039 1 263 67 67 LEU C C 180.281 0.400 1 264 67 67 LEU CA C 57.867 0.040 1 265 68 68 VAL H H 7.752 0.007 1 266 68 68 VAL C C 177.226 0.021 1 267 68 68 VAL CA C 67.186 0.002 1 268 68 68 VAL CB C 31.284 0.400 1 269 68 68 VAL N N 120.789 0.056 1 270 69 69 LEU H H 8.476 0.006 1 271 69 69 LEU CA C 57.918 0.400 1 272 69 69 LEU CB C 41.203 0.400 1 273 69 69 LEU N N 118.780 0.065 1 274 70 70 THR C C 176.190 0.400 1 275 70 70 THR CA C 67.371 0.400 1 276 71 71 THR H H 7.758 0.007 1 277 71 71 THR C C 177.334 0.400 1 278 71 71 THR CA C 64.649 0.013 1 279 71 71 THR N N 120.086 0.024 1 280 72 72 VAL H H 8.418 0.020 1 281 72 72 VAL C C 177.294 0.007 1 282 72 72 VAL CA C 66.960 0.021 1 283 72 72 VAL CB C 30.826 0.001 1 284 72 72 VAL N N 118.882 0.109 1 285 73 73 VAL H H 8.260 0.006 1 286 73 73 VAL C C 175.565 0.400 1 287 73 73 VAL CA C 63.734 0.045 1 288 73 73 VAL N N 115.407 0.055 1 289 74 74 SER H H 8.023 0.009 1 290 74 74 SER C C 177.473 0.015 1 291 74 74 SER CA C 67.296 0.044 1 292 74 74 SER N N 120.788 0.101 1 293 75 75 ILE H H 8.378 0.009 1 294 75 75 ILE C C 177.803 0.400 1 295 75 75 ILE CA C 66.987 0.400 1 296 75 75 ILE N N 118.932 0.047 1 297 76 76 ILE C C 178.371 0.400 1 298 76 76 ILE CA C 64.671 0.400 1 299 77 77 ILE H H 7.950 0.008 1 300 77 77 ILE C C 177.088 0.400 1 301 77 77 ILE CA C 64.163 0.068 1 302 77 77 ILE N N 116.534 0.048 1 303 78 78 PHE H H 8.305 0.005 1 304 78 78 PHE C C 174.898 0.400 1 305 78 78 PHE CA C 62.541 0.400 1 306 78 78 PHE N N 116.676 0.022 1 307 79 79 LYS H H 7.273 0.010 1 308 79 79 LYS C C 176.469 0.400 1 309 79 79 LYS CA C 56.389 0.043 1 310 79 79 LYS CB C 27.709 0.400 1 311 79 79 LYS N N 116.147 0.060 1 312 80 80 GLU H H 7.916 0.009 1 313 80 80 GLU C C 176.112 0.019 1 314 80 80 GLU CA C 56.502 0.014 1 315 80 80 GLU CB C 29.631 0.400 1 316 80 80 GLU N N 119.007 0.057 1 317 81 81 GLN H H 8.236 0.005 1 318 81 81 GLN C C 176.000 0.007 1 319 81 81 GLN CA C 55.423 0.018 1 320 81 81 GLN CB C 29.272 0.014 1 321 81 81 GLN N N 119.926 0.049 1 322 82 82 ILE H H 8.287 0.010 1 323 82 82 ILE C C 173.727 0.019 1 324 82 82 ILE CA C 59.824 0.005 1 325 82 82 ILE CB C 39.961 0.400 1 326 82 82 ILE N N 121.795 0.063 1 327 83 83 ASN H H 7.651 0.009 1 328 83 83 ASN C C 175.319 0.029 1 329 83 83 ASN CA C 51.223 0.013 1 330 83 83 ASN CB C 40.203 0.047 1 331 83 83 ASN N N 119.676 0.051 1 332 84 84 LEU H H 8.864 0.007 1 333 84 84 LEU C C 178.781 0.400 1 334 84 84 LEU CA C 58.502 0.034 1 335 84 84 LEU CB C 41.069 0.400 1 336 84 84 LEU N N 120.390 0.022 1 337 85 85 ILE H H 8.329 0.006 1 338 85 85 ILE CA C 63.838 0.400 1 339 85 85 ILE CB C 36.449 0.400 1 340 85 85 ILE N N 117.576 0.060 1 341 86 86 THR C C 176.090 0.400 1 342 86 86 THR CA C 68.544 0.022 1 343 87 87 ILE H H 8.960 0.006 1 344 87 87 ILE C C 176.080 0.400 1 345 87 87 ILE CA C 62.891 0.020 1 346 87 87 ILE CB C 39.357 0.400 1 347 87 87 ILE N N 120.934 0.019 1 348 88 88 VAL H H 9.471 0.006 1 349 88 88 VAL C C 176.099 0.400 1 350 88 88 VAL CA C 66.002 0.400 1 351 88 88 VAL CB C 33.119 0.400 1 352 88 88 VAL N N 119.264 0.055 1 353 94 94 ILE C C 177.712 0.400 1 354 94 94 ILE CA C 65.781 0.400 1 355 95 95 VAL H H 8.862 0.005 1 356 95 95 VAL C C 178.870 0.400 1 357 95 95 VAL CA C 67.116 0.046 1 358 95 95 VAL CB C 30.404 0.082 1 359 95 95 VAL N N 118.831 0.142 1 360 96 96 GLY H H 8.456 0.011 1 361 96 96 GLY C C 174.856 0.007 1 362 96 96 GLY CA C 47.728 0.010 1 363 96 96 GLY N N 108.465 0.029 1 364 97 97 VAL H H 9.046 0.008 1 365 97 97 VAL C C 179.089 0.035 1 366 97 97 VAL CA C 66.431 0.026 1 367 97 97 VAL CB C 31.287 0.400 1 368 97 97 VAL N N 121.724 0.054 1 369 98 98 VAL H H 8.831 0.009 1 370 98 98 VAL C C 177.706 0.022 1 371 98 98 VAL CA C 67.342 0.031 1 372 98 98 VAL CB C 31.049 0.400 1 373 98 98 VAL N N 121.449 0.039 1 374 99 99 SER H H 8.388 0.006 1 375 99 99 SER C C 176.574 0.400 1 376 99 99 SER CA C 62.933 0.032 1 377 99 99 SER N N 115.388 0.025 1 378 100 100 LEU H H 8.474 0.004 1 379 100 100 LEU C C 178.392 0.003 1 380 100 100 LEU CA C 57.770 0.009 1 381 100 100 LEU CB C 42.245 0.400 1 382 100 100 LEU N N 121.071 0.064 1 383 101 101 ASN H H 7.403 0.010 1 384 101 101 ASN C C 176.401 0.021 1 385 101 101 ASN CA C 56.475 0.039 1 386 101 101 ASN CB C 40.431 0.096 1 387 101 101 ASN N N 113.700 0.065 1 388 102 102 ILE H H 8.146 0.008 1 389 102 102 ILE C C 176.771 0.015 1 390 102 102 ILE CA C 63.680 0.011 1 391 102 102 ILE CB C 37.907 0.400 1 392 102 102 ILE N N 117.155 0.066 1 393 103 103 PHE H H 8.108 0.008 1 394 103 103 PHE C C 176.845 0.022 1 395 103 103 PHE CA C 58.384 0.013 1 396 103 103 PHE CB C 39.274 0.009 1 397 103 103 PHE N N 115.410 0.065 1 398 104 104 GLY H H 7.660 0.006 1 399 104 104 GLY C C 173.918 0.016 1 400 104 104 GLY CA C 45.901 0.018 1 401 104 104 GLY N N 107.974 0.090 1 402 105 105 THR H H 7.651 0.005 1 403 105 105 THR C C 174.236 0.017 1 404 105 105 THR CA C 61.162 0.035 1 405 105 105 THR CB C 69.639 0.030 1 406 105 105 THR N N 112.697 0.052 1 407 106 106 SER H H 8.136 0.006 1 408 106 106 SER C C 173.503 0.014 1 409 106 106 SER CA C 58.143 0.007 1 410 106 106 SER CB C 63.846 0.008 1 411 106 106 SER N N 118.482 0.038 1 412 107 107 HIS H H 7.938 0.013 1 413 107 107 HIS C C 178.968 0.400 1 414 107 107 HIS CA C 57.158 0.400 1 415 107 107 HIS CB C 30.361 0.400 1 416 107 107 HIS N N 125.918 0.080 1 stop_ save_