data_6796 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of the dimeric S. aureus small multidrug-resistance pump in LPPG micelles ; _BMRB_accession_number 6796 _BMRB_flat_file_name bmr6796.str _Entry_type original _Submission_date 2005-08-29 _Accession_date 2005-08-29 _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 Poget Sebastien F. . 2 Krueger-Koplin Ray D. . 3 Krueger-Koplin Suzanne T. . 4 Cahill Sean M. . 5 Shekar S. Chandra . 6 Girvin Mark E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 104 "13C chemical shifts" 310 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 update BMRB 'complete entry citation' 2006-03-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Assignment of the Dimeric S. aureus Small Multidrug-Resistance Pump in LPPG Micelles' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16456704 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Poget Sebastien F. . 2 Krueger-Koplin Suzanne T. . 3 Krueger-Koplin Ray D. . 4 Cahill Sean M. . 5 Shekar S. Chandra . 6 Girvin Mark E. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10 _Page_last 10 _Year 2006 _Details . loop_ _Keyword 'membrane protein' 'multidrug resistance' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Smr _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Smr unit 1' $Smr_polypeptide 'Smr unit 2' $Smr_polypeptide stop_ _System_molecular_weight 23346 _System_physical_state native _System_oligomer_state 'membrane protein - micelle complex' _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Smr unit 1' 1 'Smr unit 2' stop_ _Database_query_date . _Details 'Staphylococcal multidrug reesistance pump (Smr) dimer in lysopalmitoylphosphatidylglycerol micelles' save_ ######################## # Monomeric polymers # ######################## save_Smr_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Staphylococcal multidrug-resistance pump (Smr)' _Molecular_mass . _Mol_thiol_state 'all free' _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 2014-12-20 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 BMRB 16783 Smr 100.00 107 100.00 100.00 3.25e-65 DBJ BAD01019 "QacC [Staphylococcus warneri]" 100.00 107 100.00 100.00 3.25e-65 DBJ BAE92298 "multi-drug efflux pump [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 DBJ BAP94573 "multidrug resistance efflux protein QacC [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 EMBL CAA33598 "unnamed protein product [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 EMBL CAA44471 "ethidium bromide resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 EMBL CAA44472 "ethidium bromide resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 EMBL CAA86016 "QacC [Staphylococcus sp.]" 100.00 107 99.07 100.00 1.34e-64 EMBL CAC14916 "smr protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 GB AAA26666 "resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 GB AAA26668 "ethidium resistance protein (ebr) [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 GB AAA60379 "QacC [Staphylococcus epidermidis]" 100.00 107 100.00 100.00 3.25e-65 GB AAB02114 "resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 GB AAB07747 "multidrug resistance protein [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 PRF 1907159A "ethidium bromide resistance gene" 100.00 107 100.00 100.00 3.25e-65 REF NP_647561 "ethidium bromide resistance determinant [Staphylococcus epidermidis]" 100.00 107 100.00 100.00 3.25e-65 REF NP_863640 "multidrug resistance efflux protein Smr [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 REF NP_878005 "quaternary ammonium compound-resistance protein QacC [Staphylococcus aureus]" 100.00 107 100.00 100.00 3.25e-65 REF NP_940784 "QacC [Staphylococcus warneri]" 100.00 107 100.00 100.00 3.25e-65 REF WP_001146389 "MULTISPECIES: quaternary ammonium transporter [Bacilli]" 100.00 107 100.00 100.00 3.25e-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 3.25e-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 1.34e-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_polypeptide 'S. aureus' 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_polypeptide 'recombinant technology' 'E. coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Smr_polypeptide 1.5 mM '[U-2H; U-13C; U-15N]' Lysopalmitouylphosphatidylglycerol 10 % . 'Potassioum phosphate buffer' 10 mM . 'Deuterium oxide' 5 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'cryogenic probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'cryogenic probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'cryogenic probe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'cryogenic probe' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'RT probe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_TROSY _Sample_label . save_ save_1H15N_NOESY-TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_NOESY-TROSY _Sample_label . save_ save_1H15N_3D-TROSY-NOESY-TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_3D-TROSY-NOESY-TROSY _Sample_label . save_ save_TRHNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name TRHNCO _Sample_label . save_ save_TRHN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name TRHN(CA)CO _Sample_label . save_ save_TRHNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name TRHNCA _Sample_label . save_ save_TRHN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name TRHN(CO)CA _Sample_label . save_ save_TRHNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name TRHNCACB _Sample_label . save_ save_TRHN(CO)CACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name TRHN(CO)CACB _Sample_label . save_ save_4D-TRHNCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-TRHNCACO _Sample_label . save_ save_4D-TRHNCOCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-TRHNCOCA _Sample_label . save_ save_1H15N_TROSY _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15N_NOESY-TROSY _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_NOESY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15N_3D-TROSY-NOESY-TROSY _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_3D-TROSY-NOESY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TRHNCO _Saveframe_category NMR_applied_experiment _Experiment_name TRHNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_TRHN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name TRHN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_TRHNCA _Saveframe_category NMR_applied_experiment _Experiment_name TRHNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_TRHN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name TRHN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_TRHNCACB _Saveframe_category NMR_applied_experiment _Experiment_name TRHNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_TRHN(CO)CACB _Saveframe_category NMR_applied_experiment _Experiment_name TRHN(CO)CACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_4D-TRHNCACO _Saveframe_category NMR_applied_experiment _Experiment_name 4D-TRHNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_4D-TRHNCOCA _Saveframe_category NMR_applied_experiment _Experiment_name 4D-TRHNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.5 0.1 pH temperature 320 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 internal 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_TROSY 1H15N_NOESY-TROSY 1H15N_3D-TROSY-NOESY-TROSY TRHNCO TRHN(CA)CO TRHNCA TRHN(CO)CA TRHNCACB TRHN(CO)CACB 4D-TRHNCACO 4D-TRHNCOCA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Smr unit 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 8.673 0.02 1 2 1 1 MET C C 174.581 0.2 1 3 1 1 MET CA C 55.094 0.2 1 4 1 1 MET CB C 29.508 0.3 1 5 1 1 MET N N 128.727 0.2 1 6 2 2 PRO C C 178.517 0.2 1 7 2 2 PRO CA C 65.107 0.2 1 8 2 2 PRO CB C 30.698 0.3 1 9 3 3 TYR H H 7.374 0.02 1 10 3 3 TYR C C 177.500 0.2 1 11 3 3 TYR CA C 60.017 0.2 1 12 3 3 TYR CB C 37.065 0.3 1 13 3 3 TYR N N 115.155 0.2 1 14 4 4 ILE H H 7.625 0.02 1 15 4 4 ILE C C 177.520 0.2 1 16 4 4 ILE CA C 63.882 0.2 1 17 4 4 ILE CB C 36.136 0.3 1 18 4 4 ILE N N 119.685 0.2 1 19 5 5 TYR H H 7.875 0.02 1 20 5 5 TYR C C 178.526 0.2 1 21 5 5 TYR CA C 60.419 0.2 1 22 5 5 TYR CB C 36.258 0.3 1 23 5 5 TYR N N 118.197 0.2 1 24 6 6 LEU H H 7.523 0.02 1 25 6 6 LEU C C 178.278 0.2 1 26 6 6 LEU CA C 57.750 0.2 1 27 6 6 LEU CB C 41.035 0.3 1 28 6 6 LEU N N 121.318 0.2 1 29 7 7 ILE H H 7.860 0.02 1 30 7 7 ILE C C 179.354 0.2 1 31 7 7 ILE CA C 64.541 0.2 1 32 7 7 ILE CB C 36.827 0.3 1 33 7 7 ILE N N 118.497 0.2 1 34 8 8 ILE H H 8.238 0.02 1 35 8 8 ILE C C 178.077 0.2 1 36 8 8 ILE CA C 65.199 0.2 1 37 8 8 ILE CB C 36.902 0.3 1 38 8 8 ILE N N 122.412 0.2 1 39 9 9 ALA H H 8.190 0.02 1 40 9 9 ALA C C 180.620 0.2 1 41 9 9 ALA CA C 55.303 0.2 1 42 9 9 ALA CB C 17.388 0.3 1 43 9 9 ALA N N 124.833 0.2 1 44 10 10 ILE H H 8.366 0.02 1 45 10 10 ILE C C 178.256 0.2 1 46 10 10 ILE CA C 63.829 0.2 1 47 10 10 ILE CB C 37.360 0.3 1 48 10 10 ILE N N 117.831 0.2 1 49 11 11 SER H H 8.192 0.02 1 50 11 11 SER C C 176.071 0.2 1 51 11 11 SER CA C 63.017 0.2 1 52 11 11 SER N N 116.381 0.2 1 53 12 12 THR H H 8.088 0.02 1 54 12 12 THR C C 176.690 0.2 1 55 12 12 THR CA C 66.063 0.2 1 56 12 12 THR CB C 68.275 0.3 1 57 12 12 THR N N 115.132 0.2 1 58 13 13 GLU H H 7.602 0.02 1 59 13 13 GLU C C 178.751 0.2 1 60 13 13 GLU CA C 58.487 0.2 1 61 13 13 GLU CB C 28.445 0.3 1 62 13 13 GLU N N 122.139 0.2 1 63 14 14 VAL H H 8.036 0.02 1 64 14 14 VAL C C 177.864 0.2 1 65 14 14 VAL CA C 65.445 0.2 1 66 14 14 VAL CB C 31.362 0.3 1 67 14 14 VAL N N 118.681 0.2 1 68 15 15 ILE H H 8.162 0.02 1 69 15 15 ILE C C 177.483 0.2 1 70 15 15 ILE CA C 63.778 0.2 1 71 15 15 ILE CB C 36.899 0.3 1 72 15 15 ILE N N 118.759 0.2 1 73 16 16 GLY H H 7.964 0.02 1 74 16 16 GLY C C 175.411 0.2 1 75 16 16 GLY CA C 46.499 0.2 1 76 16 16 GLY N N 107.061 0.2 1 77 17 17 SER H H 7.794 0.02 1 78 17 17 SER C C 175.849 0.2 1 79 17 17 SER CA C 60.305 0.2 1 80 17 17 SER CB C 62.879 0.3 1 81 17 17 SER N N 115.603 0.2 1 82 18 18 ALA H H 8.072 0.02 1 83 18 18 ALA C C 179.136 0.2 1 84 18 18 ALA CA C 54.050 0.2 1 85 18 18 ALA CB C 17.753 0.3 1 86 18 18 ALA N N 123.956 0.2 1 87 19 19 PHE H H 8.033 0.02 1 88 19 19 PHE C C 176.918 0.2 1 89 19 19 PHE CA C 59.749 0.2 1 90 19 19 PHE CB C 38.852 0.3 1 91 19 19 PHE N N 116.674 0.2 1 92 20 20 LEU H H 7.762 0.02 1 93 20 20 LEU C C 178.351 0.2 1 94 20 20 LEU CA C 56.297 0.2 1 95 20 20 LEU CB C 40.853 0.3 1 96 20 20 LEU N N 119.343 0.2 1 97 21 21 LYS H H 7.787 0.02 1 98 21 21 LYS C C 177.626 0.2 1 99 21 21 LYS CA C 57.044 0.2 1 100 21 21 LYS CB C 31.583 0.3 1 101 21 21 LYS N N 118.484 0.2 1 102 22 22 SER H H 7.762 0.02 1 103 22 22 SER C C 175.139 0.2 1 104 22 22 SER CA C 58.915 0.2 1 105 22 22 SER CB C 63.255 0.3 1 106 22 22 SER N N 114.485 0.2 1 107 23 23 SER H H 7.997 0.02 1 108 23 23 SER C C 175.382 0.2 1 109 23 23 SER CA C 59.584 0.2 1 110 23 23 SER CB C 62.809 0.3 1 111 23 23 SER N N 117.701 0.2 1 112 24 24 GLU H H 8.044 0.02 1 113 24 24 GLU C C 177.742 0.2 1 114 24 24 GLU CA C 57.511 0.2 1 115 24 24 GLU CB C 28.973 0.3 1 116 24 24 GLU N N 122.068 0.2 1 117 25 25 GLY H H 8.081 0.02 1 118 25 25 GLY C C 174.941 0.2 1 119 25 25 GLY CA C 45.593 0.2 1 120 25 25 GLY N N 108.019 0.2 1 121 26 26 PHE H H 8.048 0.02 1 122 26 26 PHE C C 176.928 0.2 1 123 26 26 PHE CA C 59.092 0.2 1 124 26 26 PHE CB C 38.582 0.3 1 125 26 26 PHE N N 119.276 0.2 1 126 27 27 SER H H 8.046 0.02 1 127 27 27 SER C C 175.805 0.2 1 128 27 27 SER CA C 60.863 0.2 1 129 27 27 SER CB C 62.151 0.3 1 130 27 27 SER N N 114.676 0.2 1 131 28 28 LYS H H 7.530 0.02 1 132 28 28 LYS C C 176.778 0.2 1 133 28 28 LYS CA C 57.022 0.2 1 134 28 28 LYS CB C 30.941 0.3 1 135 28 28 LYS N N 119.939 0.2 1 136 29 29 PHE H H 7.611 0.02 1 137 29 29 PHE C C 174.916 0.2 1 138 29 29 PHE CA C 57.875 0.2 1 139 29 29 PHE CB C 39.502 0.3 1 140 29 29 PHE N N 117.211 0.2 1 141 30 30 ILE H H 7.322 0.02 1 142 30 30 ILE C C 174.613 0.2 1 143 30 30 ILE CA C 60.680 0.2 1 144 30 30 ILE CB C 36.429 0.3 1 145 30 30 ILE N N 118.773 0.2 1 146 31 31 PRO C C 176.367 0.2 1 147 31 31 PRO CA C 63.223 0.2 1 148 31 31 PRO CB C 30.774 0.3 1 149 32 32 SER H H 7.867 0.02 1 150 32 32 SER C C 175.779 0.2 1 151 32 32 SER CA C 58.407 0.2 1 152 32 32 SER CB C 63.420 0.3 1 153 32 32 SER N N 112.858 0.2 1 154 33 33 LEU H H 8.387 0.02 1 155 33 33 LEU C C 178.540 0.2 1 156 33 33 LEU CA C 57.362 0.2 1 157 33 33 LEU CB C 40.827 0.3 1 158 33 33 LEU N N 123.672 0.2 1 159 34 34 GLY H H 8.396 0.02 1 160 34 34 GLY C C 175.938 0.2 1 161 34 34 GLY CA C 46.497 0.2 1 162 34 34 GLY N N 105.064 0.2 1 163 35 35 THR H H 7.621 0.02 1 164 35 35 THR C C 175.604 0.2 1 165 35 35 THR CA C 64.717 0.2 1 166 35 35 THR CB C 68.372 0.3 1 167 35 35 THR N N 117.159 0.2 1 168 36 36 ILE H H 7.620 0.02 1 169 36 36 ILE C C 176.779 0.2 1 170 36 36 ILE CA C 63.860 0.2 1 171 36 36 ILE CB C 37.504 0.3 1 172 36 36 ILE N N 121.156 0.2 1 173 37 37 ILE H H 8.006 0.02 1 174 37 37 ILE C C 176.396 0.2 1 175 37 37 ILE CA C 63.131 0.2 1 176 37 37 ILE CB C 37.180 0.3 1 177 37 37 ILE N N 118.603 0.2 1 178 38 38 SER H H 7.652 0.02 1 179 38 38 SER C C 176.409 0.2 1 180 38 38 SER CA C 59.817 0.2 1 181 38 38 SER CB C 62.779 0.3 1 182 38 38 SER N N 115.626 0.2 1 183 39 39 PHE H H 8.335 0.02 1 184 39 39 PHE C C 177.603 0.2 1 185 39 39 PHE CA C 60.560 0.2 1 186 39 39 PHE CB C 37.909 0.3 1 187 39 39 PHE N N 122.554 0.2 1 188 40 40 GLY H H 8.561 0.02 1 189 40 40 GLY C C 175.577 0.2 1 190 40 40 GLY CA C 47.319 0.2 1 191 40 40 GLY N N 107.723 0.2 1 192 41 41 ILE H H 8.087 0.02 1 193 41 41 ILE C C 177.591 0.2 1 194 41 41 ILE CA C 64.033 0.2 1 195 41 41 ILE CB C 37.127 0.3 1 196 41 41 ILE N N 121.624 0.2 1 197 42 42 CYS H H 7.759 0.02 1 198 42 42 CYS C C 176.892 0.2 1 199 42 42 CYS CA C 62.646 0.2 1 200 42 42 CYS CB C 26.397 0.3 1 201 42 42 CYS N N 119.000 0.2 1 202 43 43 PHE H H 8.359 0.02 1 203 43 43 PHE C C 177.579 0.2 1 204 43 43 PHE CA C 60.666 0.2 1 205 43 43 PHE CB C 37.888 0.3 1 206 43 43 PHE N N 119.421 0.2 1 207 44 44 TYR H H 8.284 0.02 1 208 44 44 TYR C C 177.630 0.2 1 209 44 44 TYR CA C 61.128 0.2 1 210 44 44 TYR CB C 37.426 0.3 1 211 44 44 TYR N N 121.650 0.2 1 212 45 45 PHE H H 8.073 0.02 1 213 45 45 PHE C C 178.853 0.2 1 214 45 45 PHE CA C 61.312 0.2 1 215 45 45 PHE CB C 37.813 0.3 1 216 45 45 PHE N N 118.217 0.2 1 217 46 46 LEU H H 8.272 0.02 1 218 46 46 LEU C C 178.868 0.2 1 219 46 46 LEU CA C 57.547 0.2 1 220 46 46 LEU CB C 40.953 0.3 1 221 46 46 LEU N N 121.498 0.2 1 222 47 47 SER H H 8.121 0.02 1 223 47 47 SER C C 175.996 0.2 1 224 47 47 SER CA C 61.355 0.2 1 225 47 47 SER CB C 62.282 0.3 1 226 47 47 SER N N 115.323 0.2 1 227 48 48 LYS H H 7.460 0.02 1 228 48 48 LYS C C 178.541 0.2 1 229 48 48 LYS CA C 57.630 0.2 1 230 48 48 LYS CB C 30.937 0.3 1 231 48 48 LYS N N 120.442 0.2 1 232 49 49 THR H H 7.631 0.02 1 233 49 49 THR C C 175.951 0.2 1 234 49 49 THR CA C 64.794 0.2 1 235 49 49 THR CB C 68.438 0.3 1 236 49 49 THR N N 113.444 0.2 1 237 50 50 MET H H 7.680 0.02 1 238 50 50 MET C C 176.799 0.2 1 239 50 50 MET CA C 56.660 0.2 1 240 50 50 MET CB C 31.668 0.3 1 241 50 50 MET N N 119.529 0.2 1 242 51 51 GLN H H 7.666 0.02 1 243 51 51 GLN C C 175.948 0.2 1 244 51 51 GLN CA C 56.745 0.2 1 245 51 51 GLN CB C 28.368 0.3 1 246 51 51 GLN N N 117.241 0.2 1 247 52 52 HIS H H 7.716 0.02 1 248 52 52 HIS C C 173.968 0.2 1 249 52 52 HIS CA C 54.766 0.2 1 250 52 52 HIS CB C 28.940 0.3 1 251 52 52 HIS N N 115.494 0.2 1 252 53 53 LEU H H 7.756 0.02 1 253 53 53 LEU C C 175.735 0.2 1 254 53 53 LEU CA C 52.802 0.2 1 255 53 53 LEU CB C 41.517 0.3 1 256 53 53 LEU N N 122.039 0.2 1 257 54 54 PRO C C 175.307 0.2 1 258 54 54 PRO CA C 62.652 0.2 1 259 54 54 PRO CB C 29.673 0.3 1 260 55 55 LEU H H 7.554 0.02 1 261 55 55 LEU C C 175.968 0.2 1 262 55 55 LEU CA C 54.390 0.2 1 263 55 55 LEU CB C 42.191 0.3 1 264 55 55 LEU N N 120.310 0.2 1 265 56 56 ASN H H 8.191 0.02 1 266 56 56 ASN C C 174.908 0.2 1 267 56 56 ASN CA C 52.851 0.2 1 268 56 56 ASN CB C 38.211 0.3 1 269 56 56 ASN N N 118.768 0.2 1 270 57 57 ILE H H 7.853 0.02 1 271 57 57 ILE C C 175.977 0.2 1 272 57 57 ILE CA C 61.109 0.2 1 273 57 57 ILE CB C 37.843 0.3 1 274 57 57 ILE N N 121.280 0.2 1 275 58 58 THR H H 7.975 0.02 1 276 58 58 THR C C 175.296 0.2 1 277 58 58 THR CA C 61.978 0.2 1 278 58 58 THR N N 116.728 0.2 1 279 59 59 TYR H H 8.081 0.02 1 280 59 59 TYR C C 176.589 0.2 1 281 59 59 TYR CA C 59.807 0.2 1 282 59 59 TYR CB C 37.257 0.3 1 283 59 59 TYR N N 120.537 0.2 1 284 60 60 ALA H H 7.845 0.02 1 285 60 60 ALA C C 178.551 0.2 1 286 60 60 ALA CA C 53.469 0.2 1 287 60 60 ALA CB C 17.765 0.3 1 288 60 60 ALA N N 120.826 0.2 1 289 61 61 THR H H 7.639 0.02 1 290 61 61 THR C C 175.580 0.2 1 291 61 61 THR CA C 63.874 0.2 1 292 61 61 THR CB C 68.845 0.3 1 293 61 61 THR N N 113.800 0.2 1 294 62 62 TRP H H 7.724 0.02 1 295 62 62 TRP C C 177.941 0.2 1 296 62 62 TRP CA C 58.930 0.2 1 297 62 62 TRP CB C 28.991 0.3 1 298 62 62 TRP N N 121.684 0.2 1 299 63 63 ALA H H 8.264 0.02 1 300 63 63 ALA C C 180.289 0.2 1 301 63 63 ALA CA C 54.366 0.2 1 302 63 63 ALA CB C 17.473 0.3 1 303 63 63 ALA N N 121.423 0.2 1 304 64 64 GLY H H 7.999 0.02 1 305 64 64 GLY C C 175.600 0.2 1 306 64 64 GLY CA C 46.436 0.2 1 307 64 64 GLY N N 106.556 0.2 1 308 65 65 LEU H H 8.011 0.02 1 309 65 65 LEU C C 178.895 0.2 1 310 65 65 LEU CA C 57.501 0.2 1 311 65 65 LEU CB C 40.783 0.3 1 312 65 65 LEU N N 122.548 0.2 1 313 66 66 GLY H H 8.300 0.02 1 314 66 66 GLY C C 175.973 0.2 1 315 66 66 GLY CA C 47.321 0.2 1 316 66 66 GLY N N 106.372 0.2 1 317 67 67 LEU H H 7.775 0.02 1 318 67 67 LEU C C 180.092 0.2 1 319 67 67 LEU CA C 57.522 0.2 1 320 67 67 LEU CB C 40.690 0.3 1 321 67 67 LEU N N 123.423 0.2 1 322 68 68 VAL H H 7.884 0.02 1 323 68 68 VAL C C 177.712 0.2 1 324 68 68 VAL CA C 66.359 0.2 1 325 68 68 VAL CB C 30.799 0.3 1 326 68 68 VAL N N 121.523 0.2 1 327 69 69 LEU H H 8.268 0.02 1 328 69 69 LEU C C 178.509 0.2 1 329 69 69 LEU CA C 58.076 0.2 1 330 69 69 LEU CB C 40.868 0.3 1 331 69 69 LEU N N 119.391 0.2 1 332 70 70 THR H H 8.204 0.02 1 333 70 70 THR C C 177.140 0.2 1 334 70 70 THR CA C 66.285 0.2 1 335 70 70 THR CB C 67.968 0.3 1 336 70 70 THR N N 112.177 0.2 1 337 71 71 THR H H 7.869 0.02 1 338 71 71 THR C C 176.074 0.2 1 339 71 71 THR CA C 66.845 0.2 1 340 71 71 THR CB C 68.028 0.3 1 341 71 71 THR N N 119.998 0.2 1 342 72 72 VAL H H 8.187 0.02 1 343 72 72 VAL C C 177.340 0.2 1 344 72 72 VAL CA C 66.550 0.2 1 345 72 72 VAL CB C 30.767 0.3 1 346 72 72 VAL N N 120.679 0.2 1 347 73 73 VAL H H 8.137 0.02 1 348 73 73 VAL C C 177.356 0.2 1 349 73 73 VAL CA C 66.404 0.2 1 350 73 73 VAL CB C 30.494 0.3 1 351 73 73 VAL N N 117.744 0.2 1 352 74 74 SER H H 7.821 0.02 1 353 74 74 SER C C 175.813 0.2 1 354 74 74 SER CA C 61.777 0.2 1 355 74 74 SER CB C 63.036 0.3 1 356 74 74 SER N N 114.638 0.2 1 357 75 75 ILE H H 7.715 0.02 1 358 75 75 ILE C C 177.344 0.2 1 359 75 75 ILE CA C 64.014 0.2 1 360 75 75 ILE CB C 37.653 0.3 1 361 75 75 ILE N N 120.684 0.2 1 362 76 76 ILE H H 7.703 0.02 1 363 76 76 ILE C C 176.933 0.2 1 364 76 76 ILE CA C 63.943 0.2 1 365 76 76 ILE CB C 37.215 0.3 1 366 76 76 ILE N N 118.334 0.2 1 367 77 77 ILE H H 7.893 0.02 1 368 77 77 ILE C C 177.280 0.2 1 369 77 77 ILE CA C 63.079 0.2 1 370 77 77 ILE CB C 39.405 0.3 1 371 77 77 ILE N N 117.156 0.2 1 372 78 78 PHE H H 7.724 0.02 1 373 78 78 PHE C C 177.039 0.2 1 374 78 78 PHE CA C 58.714 0.2 1 375 78 78 PHE CB C 38.263 0.3 1 376 78 78 PHE N N 118.119 0.2 1 377 79 79 LYS H H 7.890 0.02 1 378 79 79 LYS C C 177.141 0.2 1 379 79 79 LYS CA C 57.497 0.2 1 380 79 79 LYS CB C 31.428 0.3 1 381 79 79 LYS N N 119.193 0.2 1 382 80 80 GLU H H 8.033 0.02 1 383 80 80 GLU C C 176.082 0.2 1 384 80 80 GLU CA C 56.013 0.2 1 385 80 80 GLU CB C 28.550 0.3 1 386 80 80 GLU N N 117.320 0.2 1 387 81 81 GLN H H 7.900 0.02 1 388 81 81 GLN C C 175.517 0.2 1 389 81 81 GLN CA C 56.122 0.2 1 390 81 81 GLN CB C 27.960 0.3 1 391 81 81 GLN N N 117.407 0.2 1 392 82 82 ILE H H 7.659 0.02 1 393 82 82 ILE C C 174.413 0.2 1 394 82 82 ILE CA C 60.374 0.2 1 395 82 82 ILE CB C 37.794 0.3 1 396 82 82 ILE N N 119.484 0.2 1 397 83 83 ASN H H 7.977 0.02 1 398 83 83 ASN C C 175.639 0.2 1 399 83 83 ASN CA C 51.904 0.2 1 400 83 83 ASN CB C 38.904 0.3 1 401 83 83 ASN N N 122.636 0.2 1 402 84 84 LEU H H 8.606 0.02 1 403 84 84 LEU C C 178.294 0.2 1 404 84 84 LEU CA C 57.668 0.2 1 405 84 84 LEU CB C 41.122 0.3 1 406 84 84 LEU N N 123.165 0.2 1 407 85 85 ILE H H 8.024 0.02 1 408 85 85 ILE C C 178.550 0.2 1 409 85 85 ILE CA C 63.286 0.2 1 410 85 85 ILE CB C 35.932 0.3 1 411 85 85 ILE N N 117.864 0.2 1 412 86 86 THR H H 7.721 0.02 1 413 86 86 THR C C 176.210 0.2 1 414 86 86 THR CA C 66.119 0.2 1 415 86 86 THR CB C 67.856 0.3 1 416 86 86 THR N N 119.065 0.2 1 417 87 87 ILE H H 7.483 0.02 1 418 87 87 ILE C C 177.276 0.2 1 419 87 87 ILE CA C 64.545 0.2 1 420 87 87 ILE CB C 36.486 0.3 1 421 87 87 ILE N N 119.956 0.2 1 422 88 88 VAL H H 8.171 0.02 1 423 88 88 VAL C C 177.158 0.2 1 424 88 88 VAL CA C 66.823 0.2 1 425 88 88 VAL CB C 30.635 0.3 1 426 88 88 VAL N N 119.126 0.2 1 427 89 89 SER H H 8.006 0.02 1 428 89 89 SER C C 176.555 0.2 1 429 89 89 SER CA C 62.193 0.2 1 430 89 89 SER N N 114.244 0.2 1 431 90 90 ILE H H 7.709 0.02 1 432 90 90 ILE C C 177.723 0.2 1 433 90 90 ILE CA C 64.228 0.2 1 434 90 90 ILE CB C 36.716 0.3 1 435 90 90 ILE N N 121.355 0.2 1 436 91 91 VAL H H 8.117 0.02 1 437 91 91 VAL C C 177.604 0.2 1 438 91 91 VAL CA C 67.031 0.2 1 439 91 91 VAL CB C 30.262 0.3 1 440 91 91 VAL N N 120.481 0.2 1 441 92 92 LEU H H 8.238 0.02 1 442 92 92 LEU C C 180.545 0.2 1 443 92 92 LEU CA C 57.828 0.2 1 444 92 92 LEU CB C 40.034 0.3 1 445 92 92 LEU N N 118.050 0.2 1 446 93 93 ILE H H 7.755 0.02 1 447 93 93 ILE C C 178.785 0.2 1 448 93 93 ILE CA C 64.622 0.2 1 449 93 93 ILE CB C 37.066 0.3 1 450 93 93 ILE N N 121.840 0.2 1 451 94 94 ILE H H 7.969 0.02 1 452 94 94 ILE C C 177.858 0.2 1 453 94 94 ILE CA C 65.022 0.2 1 454 94 94 ILE CB C 36.653 0.3 1 455 94 94 ILE N N 120.825 0.2 1 456 95 95 VAL H H 8.624 0.02 1 457 95 95 VAL C C 178.403 0.2 1 458 95 95 VAL CA C 66.293 0.2 1 459 95 95 VAL CB C 30.576 0.3 1 460 95 95 VAL N N 118.531 0.2 1 461 96 96 GLY H H 7.957 0.02 1 462 96 96 GLY C C 175.759 0.2 1 463 96 96 GLY CA C 46.857 0.2 1 464 96 96 GLY N N 108.119 0.2 1 465 97 97 VAL H H 7.954 0.02 1 466 97 97 VAL C C 178.634 0.2 1 467 97 97 VAL CA C 65.266 0.2 1 468 97 97 VAL CB C 31.114 0.3 1 469 97 97 VAL N N 121.522 0.2 1 470 98 98 VAL H H 8.235 0.02 1 471 98 98 VAL C C 177.435 0.2 1 472 98 98 VAL CA C 65.661 0.2 1 473 98 98 VAL CB C 30.891 0.3 1 474 98 98 VAL N N 119.936 0.2 1 475 99 99 SER H H 8.339 0.02 1 476 99 99 SER C C 175.783 0.2 1 477 99 99 SER CA C 61.173 0.2 1 478 99 99 SER CB C 62.635 0.3 1 479 99 99 SER N N 115.266 0.2 1 480 100 100 LEU H H 7.795 0.02 1 481 100 100 LEU C C 178.430 0.2 1 482 100 100 LEU CA C 56.725 0.2 1 483 100 100 LEU CB C 41.447 0.3 1 484 100 100 LEU N N 121.231 0.2 1 485 101 101 ASN H H 7.776 0.02 1 486 101 101 ASN C C 175.852 0.2 1 487 101 101 ASN CA C 55.160 0.2 1 488 101 101 ASN CB C 39.229 0.3 1 489 101 101 ASN N N 116.275 0.2 1 490 102 102 ILE H H 7.769 0.02 1 491 102 102 ILE C C 175.980 0.2 1 492 102 102 ILE CA C 62.599 0.2 1 493 102 102 ILE CB C 37.466 0.3 1 494 102 102 ILE N N 117.143 0.2 1 495 103 103 PHE H H 7.787 0.02 1 496 103 103 PHE C C 176.714 0.2 1 497 103 103 PHE CA C 57.686 0.2 1 498 103 103 PHE CB C 38.521 0.3 1 499 103 103 PHE N N 117.052 0.2 1 500 104 104 GLY H H 7.728 0.02 1 501 104 104 GLY C C 174.331 0.2 1 502 104 104 GLY CA C 45.418 0.2 1 503 104 104 GLY N N 108.216 0.2 1 504 105 105 THR H H 7.817 0.02 1 505 105 105 THR C C 174.472 0.2 1 506 105 105 THR CA C 61.308 0.2 1 507 105 105 THR CB C 69.310 0.3 1 508 105 105 THR N N 112.900 0.2 1 509 106 106 SER H H 8.117 0.02 1 510 106 106 SER C C 173.586 0.2 1 511 106 106 SER CA C 57.909 0.2 1 512 106 106 SER CB C 63.331 0.3 1 513 106 106 SER N N 118.503 0.2 1 514 107 107 HIS H H 7.899 0.02 1 515 107 107 HIS C C 178.822 0.2 1 516 107 107 HIS CA C 56.547 0.2 1 517 107 107 HIS CB C 29.601 0.3 1 518 107 107 HIS N N 125.610 0.2 1 stop_ save_