data_30127 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Recognition and targeting mechanisms by chaperones in flagella assembly and operation ; _BMRB_accession_number 30127 _BMRB_flat_file_name bmr30127.str _Entry_type original _Submission_date 2016-07-01 _Accession_date 2016-07-01 _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 Khanra N. K. . 2 Rossi P. . . 3 Economou A. . . 4 Kalodimos C. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 294 "13C chemical shifts" 500 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-23 update BMRB 'update entry citation' 2016-08-11 original author 'original release' stop_ _Original_release_date 2016-08-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Recognition and targeting mechanisms by chaperones in flagellum assembly and operation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27528687 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khanra N. K. . 2 Rossi P. . . 3 Economou A. . . 4 Kalodimos C. G. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 35 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9798 _Page_last 9803 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Flagellar protein FliT,Flagellum-specific ATP synthase (E.C.3.6.3.14)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Flagellar protein FliT,Flagellum-specific ATP synthase' _Molecular_mass 15656.003 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MTSTVEFINRWQRIALLSQS LLELAQRGEWDLLLQQEVSY LQSIETVMEKQTPPGITRSI QDMVAGYIKQTLDNEQLLKG LLQQRLDELSSLIGQVLFQG PSAGLVPRGSGGIEGMTTRL TRWLTALDNFEAKMALLPAV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 SER 4 4 THR 5 5 VAL 6 6 GLU 7 7 PHE 8 8 ILE 9 9 ASN 10 10 ARG 11 11 TRP 12 12 GLN 13 13 ARG 14 14 ILE 15 15 ALA 16 16 LEU 17 17 LEU 18 18 SER 19 19 GLN 20 20 SER 21 21 LEU 22 22 LEU 23 23 GLU 24 24 LEU 25 25 ALA 26 26 GLN 27 27 ARG 28 28 GLY 29 29 GLU 30 30 TRP 31 31 ASP 32 32 LEU 33 33 LEU 34 34 LEU 35 35 GLN 36 36 GLN 37 37 GLU 38 38 VAL 39 39 SER 40 40 TYR 41 41 LEU 42 42 GLN 43 43 SER 44 44 ILE 45 45 GLU 46 46 THR 47 47 VAL 48 48 MET 49 49 GLU 50 50 LYS 51 51 GLN 52 52 THR 53 53 PRO 54 54 PRO 55 55 GLY 56 56 ILE 57 57 THR 58 58 ARG 59 59 SER 60 60 ILE 61 61 GLN 62 62 ASP 63 63 MET 64 64 VAL 65 65 ALA 66 66 GLY 67 67 TYR 68 68 ILE 69 69 LYS 70 70 GLN 71 71 THR 72 72 LEU 73 73 ASP 74 74 ASN 75 75 GLU 76 76 GLN 77 77 LEU 78 78 LEU 79 79 LYS 80 80 GLY 81 81 LEU 82 82 LEU 83 83 GLN 84 84 GLN 85 85 ARG 86 86 LEU 87 87 ASP 88 88 GLU 89 89 LEU 90 90 SER 91 91 SER 92 92 LEU 93 93 ILE 94 94 GLY 95 95 GLN 96 96 VAL 97 97 LEU 98 98 PHE 99 99 GLN 100 100 GLY 101 101 PRO 102 102 SER 103 103 ALA 104 104 GLY 105 105 LEU 106 106 VAL 107 107 PRO 108 108 ARG 109 109 GLY 110 110 SER 111 111 GLY 112 112 GLY 113 113 ILE 114 114 GLU 115 115 GLY 116 1001 MET 117 1002 THR 118 1003 THR 119 1004 ARG 120 1005 LEU 121 1006 THR 122 1007 ARG 123 1008 TRP 124 1009 LEU 125 1010 THR 126 1011 ALA 127 1012 LEU 128 1013 ASP 129 1014 ASN 130 1015 PHE 131 1016 GLU 132 1017 ALA 133 1018 LYS 134 1019 MET 135 1020 ALA 136 1021 LEU 137 1022 LEU 138 1023 PRO 139 1024 ALA 140 1025 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 enterobacteria 99287 Bacteria . Salmonella typhimurium 'LT2 / SGSC1412 / ATCC 700720' 'fliT, STM1962, fliI, fla AIII, flaC, STM1972' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-100% 15N,2H]_[1H,13C]ILVMATFY_[1H]W protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' $entity_1 0.5 mM '[U-100% 15N,2H]_[1H,13C]ILVMATFY_[1H]W' 'sodium azide' 0.05 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-99% 13C; U-99% 15N; U-99% 2H] protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' $entity_1 0.5 mM '[U-99% 13C; U-99% 15N; U-99% 2H]' 'sodium azide' 0.05 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 120 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_6 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 2.101 0.010 1 2 1 1 MET CE C 17.030 0.200 1 3 2 2 THR HG2 H 1.078 0.010 1 4 2 2 THR C C 174.568 0.200 1 5 2 2 THR CG2 C 22.186 0.200 1 6 3 3 SER H H 8.381 0.010 1 7 3 3 SER CA C 59.151 0.200 1 8 3 3 SER CB C 63.546 0.200 1 9 3 3 SER N N 115.693 0.200 1 10 4 4 THR HG2 H 1.325 0.010 1 11 4 4 THR C C 175.573 0.200 1 12 4 4 THR CA C 67.027 0.200 1 13 4 4 THR CB C 68.550 0.200 1 14 4 4 THR CG2 C 22.691 0.200 1 15 5 5 VAL H H 7.810 0.010 1 16 5 5 VAL HG1 H 1.077 0.010 1 17 5 5 VAL HG2 H 1.007 0.010 1 18 5 5 VAL C C 177.744 0.200 1 19 5 5 VAL CA C 66.617 0.200 1 20 5 5 VAL CB C 31.609 0.200 1 21 5 5 VAL CG1 C 22.543 0.200 1 22 5 5 VAL CG2 C 20.999 0.200 1 23 5 5 VAL N N 121.124 0.200 1 24 6 6 GLU H H 8.129 0.010 1 25 6 6 GLU C C 178.402 0.200 1 26 6 6 GLU CA C 59.741 0.200 1 27 6 6 GLU CB C 29.405 0.200 1 28 6 6 GLU N N 120.125 0.200 1 29 7 7 PHE H H 7.891 0.010 1 30 7 7 PHE HB2 H 3.415 0.010 1 31 7 7 PHE HB3 H 3.415 0.010 1 32 7 7 PHE HD1 H 7.373 0.010 1 33 7 7 PHE HD2 H 7.373 0.010 1 34 7 7 PHE HE1 H 7.547 0.010 1 35 7 7 PHE HE2 H 7.547 0.010 1 36 7 7 PHE HZ H 7.578 0.010 1 37 7 7 PHE C C 176.624 0.200 1 38 7 7 PHE CA C 61.355 0.200 1 39 7 7 PHE CB C 39.610 0.200 1 40 7 7 PHE CD1 C 132.245 0.200 1 41 7 7 PHE CD2 C 132.245 0.200 1 42 7 7 PHE CE1 C 131.894 0.200 1 43 7 7 PHE CE2 C 131.894 0.200 1 44 7 7 PHE CZ C 130.795 0.200 1 45 7 7 PHE N N 120.421 0.200 1 46 8 8 ILE H H 8.079 0.010 1 47 8 8 ILE HD1 H 1.032 0.010 1 48 8 8 ILE C C 177.949 0.200 1 49 8 8 ILE CA C 65.732 0.200 1 50 8 8 ILE CB C 38.415 0.200 1 51 8 8 ILE CD1 C 14.491 0.200 1 52 8 8 ILE N N 117.548 0.200 1 53 9 9 ASN H H 8.510 0.010 1 54 9 9 ASN HD21 H 7.557 0.010 1 55 9 9 ASN HD22 H 6.835 0.010 1 56 9 9 ASN C C 178.037 0.200 1 57 9 9 ASN CA C 56.504 0.200 1 58 9 9 ASN CB C 38.481 0.200 1 59 9 9 ASN N N 117.362 0.200 1 60 9 9 ASN ND2 N 110.597 0.200 1 61 10 10 ARG H H 8.346 0.010 1 62 10 10 ARG C C 179.209 0.200 1 63 10 10 ARG CA C 59.813 0.200 1 64 10 10 ARG CB C 29.312 0.200 1 65 10 10 ARG N N 119.505 0.200 1 66 11 11 TRP H H 7.207 0.010 1 67 11 11 TRP HB2 H 3.245 0.010 1 68 11 11 TRP HB3 H 3.000 0.010 1 69 11 11 TRP HD1 H 6.263 0.010 1 70 11 11 TRP HE1 H 9.640 0.010 1 71 11 11 TRP HE3 H 7.192 0.010 1 72 11 11 TRP HZ2 H 7.426 0.010 1 73 11 11 TRP HZ3 H 7.643 0.010 1 74 11 11 TRP HH2 H 7.129 0.010 1 75 11 11 TRP C C 177.832 0.200 1 76 11 11 TRP CA C 60.847 0.200 1 77 11 11 TRP CB C 29.694 0.200 1 78 11 11 TRP CD1 C 126.195 0.200 1 79 11 11 TRP CE3 C 119.313 0.200 1 80 11 11 TRP CZ2 C 114.890 0.200 1 81 11 11 TRP CZ3 C 121.168 0.200 1 82 11 11 TRP CH2 C 121.862 0.200 1 83 11 11 TRP N N 119.707 0.200 1 84 11 11 TRP NE1 N 126.398 0.200 1 85 12 12 GLN H H 8.538 0.010 1 86 12 12 GLN HE21 H 7.142 0.010 1 87 12 12 GLN HE22 H 6.753 0.010 1 88 12 12 GLN C C 178.418 0.200 1 89 12 12 GLN CA C 59.805 0.200 1 90 12 12 GLN CB C 28.507 0.200 1 91 12 12 GLN N N 121.026 0.200 1 92 12 12 GLN NE2 N 110.031 0.200 1 93 13 13 ARG H H 8.099 0.010 1 94 13 13 ARG C C 179.437 0.200 1 95 13 13 ARG CA C 59.673 0.200 1 96 13 13 ARG CB C 29.306 0.200 1 97 13 13 ARG N N 117.001 0.200 1 98 14 14 ILE H H 7.656 0.010 1 99 14 14 ILE HD1 H 0.306 0.010 1 100 14 14 ILE CA C 63.163 0.200 1 101 14 14 ILE CB C 37.925 0.200 1 102 14 14 ILE CD1 C 13.803 0.200 1 103 14 14 ILE N N 119.621 0.200 1 104 15 15 ALA H H 8.352 0.010 1 105 15 15 ALA HB H 1.708 0.010 1 106 15 15 ALA C C 181.168 0.200 1 107 15 15 ALA CA C 56.565 0.200 1 108 15 15 ALA CB C 17.866 0.200 1 109 15 15 ALA N N 129.467 0.200 1 110 16 16 LEU H H 8.092 0.010 1 111 16 16 LEU HD1 H 0.879 0.010 1 112 16 16 LEU HD2 H 0.899 0.010 1 113 16 16 LEU C C 180.440 0.200 1 114 16 16 LEU CA C 58.348 0.200 1 115 16 16 LEU CB C 41.434 0.200 1 116 16 16 LEU CD1 C 24.709 0.200 1 117 16 16 LEU CD2 C 23.311 0.200 1 118 16 16 LEU N N 119.886 0.200 1 119 17 17 LEU H H 8.641 0.010 1 120 17 17 LEU HD1 H 0.952 0.010 1 121 17 17 LEU HD2 H 0.961 0.010 1 122 17 17 LEU C C 179.151 0.200 1 123 17 17 LEU CA C 58.106 0.200 1 124 17 17 LEU CB C 42.069 0.200 1 125 17 17 LEU CD1 C 24.938 0.200 1 126 17 17 LEU CD2 C 23.729 0.200 1 127 17 17 LEU N N 121.925 0.200 1 128 18 18 SER H H 8.828 0.010 1 129 18 18 SER C C 175.274 0.200 1 130 18 18 SER CA C 63.316 0.200 1 131 18 18 SER CB C 64.384 0.200 1 132 18 18 SER N N 114.889 0.200 1 133 19 19 GLN H H 7.575 0.010 1 134 19 19 GLN HE21 H 7.294 0.010 1 135 19 19 GLN HE22 H 6.818 0.010 1 136 19 19 GLN C C 177.598 0.200 1 137 19 19 GLN CA C 59.274 0.200 1 138 19 19 GLN CB C 28.666 0.200 1 139 19 19 GLN N N 122.140 0.200 1 140 19 19 GLN NE2 N 110.162 0.200 1 141 20 20 SER H H 8.214 0.010 1 142 20 20 SER C C 177.351 0.200 1 143 20 20 SER CA C 61.828 0.200 1 144 20 20 SER CB C 62.904 0.200 1 145 20 20 SER N N 116.072 0.200 1 146 21 21 LEU H H 8.575 0.010 1 147 21 21 LEU HD1 H 0.431 0.010 1 148 21 21 LEU HD2 H 0.747 0.010 1 149 21 21 LEU C C 178.330 0.200 1 150 21 21 LEU CA C 58.204 0.200 1 151 21 21 LEU CB C 40.240 0.200 1 152 21 21 LEU CD1 C 25.474 0.200 1 153 21 21 LEU CD2 C 23.071 0.200 1 154 21 21 LEU N N 120.726 0.200 1 155 22 22 LEU H H 7.549 0.010 1 156 22 22 LEU HD1 H 1.006 0.010 1 157 22 22 LEU HD2 H 0.876 0.010 1 158 22 22 LEU C C 178.125 0.200 1 159 22 22 LEU CA C 58.519 0.200 1 160 22 22 LEU CB C 40.791 0.200 1 161 22 22 LEU CD1 C 26.371 0.200 1 162 22 22 LEU CD2 C 23.784 0.200 1 163 22 22 LEU N N 119.086 0.200 1 164 23 23 GLU H H 7.741 0.010 1 165 23 23 GLU C C 179.268 0.200 1 166 23 23 GLU CA C 59.887 0.200 1 167 23 23 GLU CB C 28.849 0.200 1 168 23 23 GLU N N 117.762 0.200 1 169 24 24 LEU H H 7.492 0.010 1 170 24 24 LEU HD1 H 0.692 0.010 1 171 24 24 LEU HD2 H 0.772 0.010 1 172 24 24 LEU C C 179.004 0.200 1 173 24 24 LEU CA C 58.207 0.200 1 174 24 24 LEU CB C 41.591 0.200 1 175 24 24 LEU CD1 C 25.279 0.200 1 176 24 24 LEU CD2 C 22.551 0.200 1 177 24 24 LEU N N 117.222 0.200 1 178 25 25 ALA H H 7.919 0.010 1 179 25 25 ALA HB H 1.129 0.010 1 180 25 25 ALA C C 180.751 0.200 1 181 25 25 ALA CA C 54.965 0.200 1 182 25 25 ALA CB C 18.607 0.200 1 183 25 25 ALA N N 121.345 0.200 1 184 26 26 GLN H H 8.680 0.010 1 185 26 26 GLN HE21 H 7.292 0.010 1 186 26 26 GLN HE22 H 6.793 0.010 1 187 26 26 GLN C C 178.184 0.200 1 188 26 26 GLN CA C 59.126 0.200 1 189 26 26 GLN CB C 28.155 0.200 1 190 26 26 GLN N N 118.658 0.200 1 191 26 26 GLN NE2 N 109.444 0.200 1 192 27 27 ARG H H 7.392 0.010 1 193 27 27 ARG C C 176.319 0.200 1 194 27 27 ARG CA C 56.552 0.200 1 195 27 27 ARG CB C 30.939 0.200 1 196 27 27 ARG N N 115.513 0.200 1 197 28 28 GLY H H 7.475 0.010 1 198 28 28 GLY C C 175.195 0.200 1 199 28 28 GLY CA C 45.943 0.200 1 200 28 28 GLY N N 108.928 0.200 1 201 29 29 GLU H H 7.714 0.010 1 202 29 29 GLU C C 176.777 0.200 1 203 29 29 GLU CA C 54.216 0.200 1 204 29 29 GLU CB C 26.829 0.200 1 205 29 29 GLU N N 122.511 0.200 1 206 30 30 TRP H H 7.133 0.010 1 207 30 30 TRP HB2 H 3.227 0.010 1 208 30 30 TRP HB3 H 3.073 0.010 1 209 30 30 TRP HD1 H 7.289 0.010 1 210 30 30 TRP HE1 H 10.672 0.010 1 211 30 30 TRP HE3 H 7.383 0.010 1 212 30 30 TRP HZ2 H 7.540 0.010 1 213 30 30 TRP HZ3 H 6.588 0.010 1 214 30 30 TRP HH2 H 6.828 0.010 1 215 30 30 TRP C C 177.773 0.200 1 216 30 30 TRP CA C 60.200 0.200 1 217 30 30 TRP CB C 29.595 0.200 1 218 30 30 TRP CD1 C 128.212 0.200 1 219 30 30 TRP CE3 C 119.189 0.200 1 220 30 30 TRP CZ2 C 114.947 0.200 1 221 30 30 TRP CZ3 C 120.846 0.200 1 222 30 30 TRP CH2 C 124.243 0.200 1 223 30 30 TRP N N 119.670 0.200 1 224 30 30 TRP NE1 N 129.357 0.200 1 225 31 31 ASP H H 8.435 0.010 1 226 31 31 ASP C C 179.180 0.200 1 227 31 31 ASP CA C 58.213 0.200 1 228 31 31 ASP CB C 40.300 0.200 1 229 31 31 ASP N N 117.207 0.200 1 230 32 32 LEU H H 7.838 0.010 1 231 32 32 LEU HD1 H 0.847 0.010 1 232 32 32 LEU HD2 H 0.818 0.010 1 233 32 32 LEU C C 179.707 0.200 1 234 32 32 LEU CA C 57.969 0.200 1 235 32 32 LEU CB C 41.724 0.200 1 236 32 32 LEU CD1 C 24.432 0.200 1 237 32 32 LEU CD2 C 23.141 0.200 1 238 32 32 LEU N N 119.590 0.200 1 239 33 33 LEU H H 7.926 0.010 1 240 33 33 LEU HD1 H 0.653 0.010 1 241 33 33 LEU HD2 H 0.300 0.010 1 242 33 33 LEU C C 178.828 0.200 1 243 33 33 LEU CA C 60.012 0.200 1 244 33 33 LEU CB C 41.969 0.200 1 245 33 33 LEU CD1 C 26.952 0.200 1 246 33 33 LEU CD2 C 25.800 0.200 1 247 33 33 LEU N N 121.279 0.200 1 248 34 34 LEU H H 8.491 0.010 1 249 34 34 LEU HD1 H 0.882 0.010 1 250 34 34 LEU HD2 H 0.819 0.010 1 251 34 34 LEU C C 180.296 0.200 1 252 34 34 LEU CA C 58.089 0.200 1 253 34 34 LEU CB C 40.591 0.200 1 254 34 34 LEU CD1 C 25.167 0.200 1 255 34 34 LEU CD2 C 22.927 0.200 1 256 34 34 LEU N N 117.375 0.200 1 257 35 35 GLN H H 7.671 0.010 1 258 35 35 GLN HE21 H 7.388 0.010 1 259 35 35 GLN HE22 H 6.735 0.010 1 260 35 35 GLN C C 177.698 0.200 1 261 35 35 GLN CA C 58.351 0.200 1 262 35 35 GLN CB C 28.437 0.200 1 263 35 35 GLN N N 117.500 0.200 1 264 35 35 GLN NE2 N 111.487 0.200 1 265 36 36 GLN H H 8.024 0.010 1 266 36 36 GLN HE21 H 7.344 0.010 1 267 36 36 GLN HE22 H 6.711 0.010 1 268 36 36 GLN C C 174.882 0.200 1 269 36 36 GLN CA C 55.262 0.200 1 270 36 36 GLN CB C 28.229 0.200 1 271 36 36 GLN N N 117.512 0.200 1 272 36 36 GLN NE2 N 111.727 0.200 1 273 37 37 GLU H H 7.440 0.010 1 274 37 37 GLU C C 176.674 0.200 1 275 37 37 GLU CA C 60.905 0.200 1 276 37 37 GLU CB C 31.282 0.200 1 277 37 37 GLU N N 120.127 0.200 1 278 38 38 VAL H H 8.282 0.010 1 279 38 38 VAL HG1 H 0.967 0.010 1 280 38 38 VAL HG2 H 0.823 0.010 1 281 38 38 VAL C C 178.426 0.200 1 282 38 38 VAL CA C 66.930 0.200 1 283 38 38 VAL CB C 30.780 0.200 1 284 38 38 VAL CG1 C 22.475 0.200 1 285 38 38 VAL CG2 C 20.607 0.200 1 286 38 38 VAL N N 117.159 0.200 1 287 39 39 SER H H 7.983 0.010 1 288 39 39 SER C C 177.158 0.200 1 289 39 39 SER CA C 61.280 0.200 1 290 39 39 SER CB C 62.965 0.200 1 291 39 39 SER N N 113.749 0.200 1 292 40 40 TYR H H 8.579 0.010 1 293 40 40 TYR HB2 H 2.958 0.010 1 294 40 40 TYR HB3 H 2.606 0.010 1 295 40 40 TYR HD1 H 6.721 0.010 1 296 40 40 TYR HD2 H 6.721 0.010 1 297 40 40 TYR HE1 H 6.570 0.010 1 298 40 40 TYR HE2 H 6.570 0.010 1 299 40 40 TYR CA C 61.285 0.200 1 300 40 40 TYR CB C 39.478 0.200 1 301 40 40 TYR CD1 C 132.607 0.200 1 302 40 40 TYR CD2 C 132.607 0.200 1 303 40 40 TYR CE1 C 117.314 0.200 1 304 40 40 TYR CE2 C 117.314 0.200 1 305 40 40 TYR N N 122.602 0.200 1 306 41 41 LEU H H 8.426 0.010 1 307 41 41 LEU HD1 H 0.360 0.010 1 308 41 41 LEU HD2 H 0.421 0.010 1 309 41 41 LEU C C 180.259 0.200 1 310 41 41 LEU CA C 58.252 0.200 1 311 41 41 LEU CB C 39.117 0.200 1 312 41 41 LEU CD1 C 24.616 0.200 1 313 41 41 LEU CD2 C 21.766 0.200 1 314 41 41 LEU N N 117.192 0.200 1 315 42 42 GLN H H 8.045 0.010 1 316 42 42 GLN C C 179.033 0.200 1 317 42 42 GLN CA C 59.041 0.200 1 318 42 42 GLN CB C 27.892 0.200 1 319 42 42 GLN N N 116.953 0.200 1 320 43 43 SER H H 7.553 0.010 1 321 43 43 SER C C 176.426 0.200 1 322 43 43 SER CA C 62.808 0.200 1 323 43 43 SER CB C 63.447 0.200 1 324 43 43 SER N N 116.820 0.200 1 325 44 44 ILE H H 7.684 0.010 1 326 44 44 ILE HD1 H 0.036 0.010 1 327 44 44 ILE C C 177.012 0.200 1 328 44 44 ILE CA C 64.380 0.200 1 329 44 44 ILE CB C 36.627 0.200 1 330 44 44 ILE CD1 C 12.041 0.200 1 331 44 44 ILE N N 119.850 0.200 1 332 45 45 GLU H H 7.480 0.010 1 333 45 45 GLU C C 179.072 0.200 1 334 45 45 GLU CA C 59.665 0.200 1 335 45 45 GLU CB C 29.302 0.200 1 336 45 45 GLU N N 119.526 0.200 1 337 46 46 THR H H 7.728 0.010 1 338 46 46 THR HG2 H 1.156 0.010 1 339 46 46 THR C C 176.772 0.200 1 340 46 46 THR CA C 65.514 0.200 1 341 46 46 THR CB C 69.444 0.200 1 342 46 46 THR CG2 C 21.689 0.200 1 343 46 46 THR N N 110.660 0.200 1 344 47 47 VAL H H 7.378 0.010 1 345 47 47 VAL HG1 H 0.323 0.010 1 346 47 47 VAL HG2 H 0.266 0.010 1 347 47 47 VAL CA C 64.800 0.200 1 348 47 47 VAL CB C 30.846 0.200 1 349 47 47 VAL CG1 C 20.506 0.200 1 350 47 47 VAL CG2 C 20.525 0.200 1 351 47 47 VAL N N 117.404 0.200 1 352 48 48 MET H H 7.631 0.010 1 353 48 48 MET HE H 2.152 0.010 1 354 48 48 MET C C 176.846 0.200 1 355 48 48 MET CA C 57.092 0.200 1 356 48 48 MET CB C 32.420 0.200 1 357 48 48 MET CE C 17.487 0.200 1 358 48 48 MET N N 117.637 0.200 1 359 49 49 GLU H H 7.718 0.010 1 360 49 49 GLU C C 176.938 0.200 1 361 49 49 GLU CA C 57.334 0.200 1 362 49 49 GLU CB C 30.062 0.200 1 363 49 49 GLU N N 118.673 0.200 1 364 50 50 LYS H H 7.677 0.010 1 365 50 50 LYS C C 176.419 0.200 1 366 50 50 LYS CA C 56.058 0.200 1 367 50 50 LYS CB C 32.410 0.200 1 368 50 50 LYS N N 119.030 0.200 1 369 51 51 GLN H H 8.419 0.010 1 370 51 51 GLN C C 175.870 0.200 1 371 51 51 GLN CA C 55.924 0.200 1 372 51 51 GLN CB C 29.552 0.200 1 373 51 51 GLN N N 121.401 0.200 1 374 52 52 THR H H 8.468 0.010 1 375 52 52 THR HG2 H 1.297 0.010 1 376 52 52 THR CA C 60.886 0.200 1 377 52 52 THR CB C 69.719 0.200 1 378 52 52 THR CG2 C 21.470 0.200 1 379 52 52 THR N N 120.113 0.200 1 380 54 54 PRO C C 178.004 0.200 1 381 54 54 PRO CA C 63.166 0.200 1 382 54 54 PRO CB C 31.605 0.200 1 383 55 55 GLY H H 8.508 0.010 1 384 55 55 GLY C C 174.944 0.200 1 385 55 55 GLY CA C 46.232 0.200 1 386 55 55 GLY N N 107.834 0.200 1 387 56 56 ILE H H 7.399 0.010 1 388 56 56 ILE HD1 H 0.733 0.010 1 389 56 56 ILE CA C 61.659 0.200 1 390 56 56 ILE CB C 37.280 0.200 1 391 56 56 ILE CD1 C 13.089 0.200 1 392 56 56 ILE N N 118.334 0.200 1 393 57 57 THR H H 7.571 0.010 1 394 57 57 THR HG2 H 1.090 0.010 1 395 57 57 THR CG2 C 21.599 0.200 1 396 57 57 THR N N 115.599 0.200 1 397 59 59 SER C C 177.440 0.200 1 398 59 59 SER CA C 61.904 0.200 1 399 59 59 SER CB C 63.041 0.200 1 400 60 60 ILE H H 7.377 0.010 1 401 60 60 ILE HD1 H 0.937 0.010 1 402 60 60 ILE C C 177.744 0.200 1 403 60 60 ILE CA C 64.273 0.200 1 404 60 60 ILE CB C 36.755 0.200 1 405 60 60 ILE CD1 C 12.038 0.200 1 406 60 60 ILE N N 122.560 0.200 1 407 61 61 GLN H H 8.538 0.010 1 408 61 61 GLN C C 178.818 0.200 1 409 61 61 GLN CA C 60.026 0.200 1 410 61 61 GLN CB C 28.203 0.200 1 411 61 61 GLN N N 121.422 0.200 1 412 62 62 ASP H H 8.608 0.010 1 413 62 62 ASP C C 178.945 0.200 1 414 62 62 ASP CA C 57.686 0.200 1 415 62 62 ASP CB C 40.076 0.200 1 416 62 62 ASP N N 118.861 0.200 1 417 63 63 MET H H 7.637 0.010 1 418 63 63 MET HE H 2.157 0.010 1 419 63 63 MET C C 178.799 0.200 1 420 63 63 MET CA C 58.889 0.200 1 421 63 63 MET CB C 33.188 0.200 1 422 63 63 MET CE C 16.996 0.200 1 423 63 63 MET N N 120.913 0.200 1 424 64 64 VAL H H 8.433 0.010 1 425 64 64 VAL HG1 H 1.013 0.010 1 426 64 64 VAL HG2 H 0.667 0.010 1 427 64 64 VAL C C 177.014 0.200 1 428 64 64 VAL CA C 66.384 0.200 1 429 64 64 VAL CB C 31.281 0.200 1 430 64 64 VAL CG1 C 23.581 0.200 1 431 64 64 VAL CG2 C 21.513 0.200 1 432 64 64 VAL N N 118.530 0.200 1 433 65 65 ALA H H 8.430 0.010 1 434 65 65 ALA HB H 1.470 0.010 1 435 65 65 ALA C C 180.885 0.200 1 436 65 65 ALA CA C 55.527 0.200 1 437 65 65 ALA CB C 17.738 0.200 1 438 65 65 ALA N N 122.559 0.200 1 439 66 66 GLY H H 7.670 0.010 1 440 66 66 GLY C C 176.748 0.200 1 441 66 66 GLY CA C 47.195 0.200 1 442 66 66 GLY N N 105.332 0.200 1 443 67 67 TYR H H 7.392 0.010 1 444 67 67 TYR HB2 H 3.411 0.010 1 445 67 67 TYR HB3 H 3.065 0.010 1 446 67 67 TYR HD1 H 7.082 0.010 1 447 67 67 TYR HD2 H 7.082 0.010 1 448 67 67 TYR HE1 H 6.860 0.010 1 449 67 67 TYR HE2 H 6.860 0.010 1 450 67 67 TYR C C 179.793 0.200 1 451 67 67 TYR CA C 59.634 0.200 1 452 67 67 TYR CB C 37.448 0.200 1 453 67 67 TYR CD1 C 131.842 0.200 1 454 67 67 TYR CD2 C 131.842 0.200 1 455 67 67 TYR CE1 C 118.499 0.200 1 456 67 67 TYR CE2 C 118.499 0.200 1 457 67 67 TYR N N 122.555 0.200 1 458 68 68 ILE H H 8.587 0.010 1 459 68 68 ILE HD1 H 0.135 0.010 1 460 68 68 ILE C C 177.299 0.200 1 461 68 68 ILE CA C 66.657 0.200 1 462 68 68 ILE CB C 37.499 0.200 1 463 68 68 ILE CD1 C 13.507 0.200 1 464 68 68 ILE N N 124.780 0.200 1 465 69 69 LYS H H 7.988 0.010 1 466 69 69 LYS C C 178.213 0.200 1 467 69 69 LYS CA C 59.863 0.200 1 468 69 69 LYS CB C 31.868 0.200 1 469 69 69 LYS N N 119.725 0.200 1 470 70 70 GLN H H 8.111 0.010 1 471 70 70 GLN C C 178.858 0.200 1 472 70 70 GLN CA C 59.462 0.200 1 473 70 70 GLN CB C 28.988 0.200 1 474 70 70 GLN N N 117.033 0.200 1 475 71 71 THR H H 8.284 0.010 1 476 71 71 THR HG2 H 1.442 0.010 1 477 71 71 THR C C 176.481 0.200 1 478 71 71 THR CA C 68.737 0.200 1 479 71 71 THR CB C 69.131 0.200 1 480 71 71 THR CG2 C 21.213 0.200 1 481 71 71 THR N N 117.053 0.200 1 482 72 72 LEU H H 8.732 0.010 1 483 72 72 LEU HD1 H 0.902 0.010 1 484 72 72 LEU HD2 H 0.914 0.010 1 485 72 72 LEU C C 179.571 0.200 1 486 72 72 LEU CA C 58.836 0.200 1 487 72 72 LEU CB C 40.949 0.200 1 488 72 72 LEU CD1 C 25.030 0.200 1 489 72 72 LEU CD2 C 23.215 0.200 1 490 72 72 LEU N N 122.518 0.200 1 491 73 73 ASP H H 8.961 0.010 1 492 73 73 ASP C C 179.775 0.200 1 493 73 73 ASP CA C 57.855 0.200 1 494 73 73 ASP CB C 40.069 0.200 1 495 73 73 ASP N N 120.475 0.200 1 496 74 74 ASN H H 8.252 0.010 1 497 74 74 ASN C C 177.880 0.200 1 498 74 74 ASN CA C 56.361 0.200 1 499 74 74 ASN CB C 38.312 0.200 1 500 74 74 ASN N N 117.315 0.200 1 501 75 75 GLU H H 9.423 0.010 1 502 75 75 GLU C C 177.843 0.200 1 503 75 75 GLU CA C 60.654 0.200 1 504 75 75 GLU CB C 26.505 0.200 1 505 75 75 GLU N N 123.343 0.200 1 506 76 76 GLN H H 8.302 0.010 1 507 76 76 GLN C C 179.904 0.200 1 508 76 76 GLN CA C 59.736 0.200 1 509 76 76 GLN CB C 28.560 0.200 1 510 76 76 GLN N N 119.518 0.200 1 511 77 77 LEU H H 7.359 0.010 1 512 77 77 LEU HD1 H 0.986 0.010 1 513 77 77 LEU HD2 H 0.922 0.010 1 514 77 77 LEU C C 180.059 0.200 1 515 77 77 LEU CA C 57.743 0.200 1 516 77 77 LEU CB C 42.032 0.200 1 517 77 77 LEU CD1 C 25.509 0.200 1 518 77 77 LEU CD2 C 22.654 0.200 1 519 77 77 LEU N N 120.046 0.200 1 520 78 78 LEU H H 8.658 0.010 1 521 78 78 LEU HD1 H 0.704 0.010 1 522 78 78 LEU HD2 H 0.894 0.010 1 523 78 78 LEU C C 177.792 0.200 1 524 78 78 LEU CA C 58.542 0.200 1 525 78 78 LEU CB C 41.974 0.200 1 526 78 78 LEU CD1 C 23.417 0.200 1 527 78 78 LEU CD2 C 25.772 0.200 1 528 78 78 LEU N N 122.518 0.200 1 529 79 79 LYS H H 8.979 0.010 1 530 79 79 LYS C C 178.612 0.200 1 531 79 79 LYS CA C 60.828 0.200 1 532 79 79 LYS CB C 31.921 0.200 1 533 79 79 LYS N N 119.467 0.200 1 534 80 80 GLY H H 7.528 0.010 1 535 80 80 GLY C C 176.982 0.200 1 536 80 80 GLY CA C 47.488 0.200 1 537 80 80 GLY N N 103.202 0.200 1 538 81 81 LEU H H 7.768 0.010 1 539 81 81 LEU HD1 H 0.818 0.010 1 540 81 81 LEU HD2 H 0.955 0.010 1 541 81 81 LEU C C 180.412 0.200 1 542 81 81 LEU CA C 58.338 0.200 1 543 81 81 LEU CB C 41.611 0.200 1 544 81 81 LEU CD1 C 27.069 0.200 1 545 81 81 LEU CD2 C 22.414 0.200 1 546 81 81 LEU N N 122.613 0.200 1 547 82 82 LEU H H 8.797 0.010 1 548 82 82 LEU HD1 H 0.691 0.010 1 549 82 82 LEU HD2 H 0.603 0.010 1 550 82 82 LEU C C 178.740 0.200 1 551 82 82 LEU CA C 58.694 0.200 1 552 82 82 LEU CB C 41.617 0.200 1 553 82 82 LEU CD1 C 26.501 0.200 1 554 82 82 LEU CD2 C 23.356 0.200 1 555 82 82 LEU N N 121.510 0.200 1 556 83 83 GLN H H 8.559 0.010 1 557 83 83 GLN HE21 H 7.389 0.010 1 558 83 83 GLN HE22 H 6.845 0.010 1 559 83 83 GLN C C 177.955 0.200 1 560 83 83 GLN CA C 58.935 0.200 1 561 83 83 GLN CB C 28.380 0.200 1 562 83 83 GLN N N 118.759 0.200 1 563 83 83 GLN NE2 N 111.378 0.200 1 564 84 84 GLN H H 7.992 0.010 1 565 84 84 GLN C C 178.435 0.200 1 566 84 84 GLN CA C 59.313 0.200 1 567 84 84 GLN CB C 28.370 0.200 1 568 84 84 GLN N N 118.568 0.200 1 569 85 85 ARG H H 7.823 0.010 1 570 85 85 ARG C C 177.643 0.200 1 571 85 85 ARG CA C 57.517 0.200 1 572 85 85 ARG CB C 28.678 0.200 1 573 85 85 ARG N N 120.661 0.200 1 574 86 86 LEU H H 8.252 0.010 1 575 86 86 LEU HD1 H 0.853 0.010 1 576 86 86 LEU HD2 H 0.890 0.010 1 577 86 86 LEU C C 179.273 0.200 1 578 86 86 LEU CA C 58.615 0.200 1 579 86 86 LEU CB C 41.073 0.200 1 580 86 86 LEU CD1 C 26.400 0.200 1 581 86 86 LEU CD2 C 24.268 0.200 1 582 86 86 LEU N N 120.591 0.200 1 583 87 87 ASP H H 8.546 0.010 1 584 87 87 ASP C C 179.237 0.200 1 585 87 87 ASP CA C 57.997 0.200 1 586 87 87 ASP CB C 40.225 0.200 1 587 87 87 ASP N N 121.464 0.200 1 588 88 88 GLU H H 8.145 0.010 1 589 88 88 GLU C C 179.807 0.200 1 590 88 88 GLU CA C 59.485 0.200 1 591 88 88 GLU CB C 29.434 0.200 1 592 88 88 GLU N N 121.524 0.200 1 593 89 89 LEU H H 8.252 0.010 1 594 89 89 LEU HD1 H 0.506 0.010 1 595 89 89 LEU HD2 H 0.602 0.010 1 596 89 89 LEU C C 179.121 0.200 1 597 89 89 LEU CA C 57.749 0.200 1 598 89 89 LEU CB C 41.688 0.200 1 599 89 89 LEU CD1 C 26.063 0.200 1 600 89 89 LEU CD2 C 23.040 0.200 1 601 89 89 LEU N N 119.183 0.200 1 602 90 90 SER H H 8.398 0.010 1 603 90 90 SER C C 176.273 0.200 1 604 90 90 SER CA C 61.789 0.200 1 605 90 90 SER CB C 63.040 0.200 1 606 90 90 SER N N 113.954 0.200 1 607 91 91 SER H H 7.676 0.010 1 608 91 91 SER C C 175.269 0.200 1 609 91 91 SER CA C 60.561 0.200 1 610 91 91 SER CB C 63.482 0.200 1 611 91 91 SER N N 116.188 0.200 1 612 92 92 LEU H H 7.683 0.010 1 613 92 92 LEU HD1 H 0.620 0.010 1 614 92 92 LEU HD2 H 0.713 0.010 1 615 92 92 LEU C C 178.313 0.200 1 616 92 92 LEU CA C 56.497 0.200 1 617 92 92 LEU CB C 41.954 0.200 1 618 92 92 LEU CD1 C 26.386 0.200 1 619 92 92 LEU CD2 C 22.203 0.200 1 620 92 92 LEU N N 121.807 0.200 1 621 93 93 ILE H H 7.656 0.010 1 622 93 93 ILE HD1 H 0.855 0.010 1 623 93 93 ILE C C 177.275 0.200 1 624 93 93 ILE CA C 63.243 0.200 1 625 93 93 ILE CB C 37.846 0.200 1 626 93 93 ILE CD1 C 13.194 0.200 1 627 93 93 ILE N N 119.011 0.200 1 628 94 94 GLY H H 8.312 0.010 1 629 94 94 GLY C C 174.543 0.200 1 630 94 94 GLY CA C 45.876 0.200 1 631 94 94 GLY N N 110.931 0.200 1 632 95 95 GLN H H 7.951 0.010 1 633 95 95 GLN C C 176.365 0.200 1 634 95 95 GLN CA C 56.493 0.200 1 635 95 95 GLN CB C 29.218 0.200 1 636 95 95 GLN N N 119.335 0.200 1 637 96 96 VAL H H 8.095 0.010 1 638 96 96 VAL HG1 H 0.933 0.010 1 639 96 96 VAL HG2 H 0.865 0.010 1 640 96 96 VAL C C 176.301 0.200 1 641 96 96 VAL CA C 63.366 0.200 1 642 96 96 VAL CB C 32.152 0.200 1 643 96 96 VAL CG1 C 20.749 0.200 1 644 96 96 VAL CG2 C 21.171 0.200 1 645 96 96 VAL N N 120.459 0.200 1 646 97 97 LEU H H 8.140 0.010 1 647 97 97 LEU HD1 H 0.865 0.010 1 648 97 97 LEU HD2 H 0.798 0.010 1 649 97 97 LEU C C 177.050 0.200 1 650 97 97 LEU CA C 55.539 0.200 1 651 97 97 LEU CB C 42.141 0.200 1 652 97 97 LEU CD1 C 24.800 0.200 1 653 97 97 LEU CD2 C 23.373 0.200 1 654 97 97 LEU N N 124.075 0.200 1 655 98 98 PHE H H 8.153 0.010 1 656 98 98 PHE HB2 H 3.101 0.010 1 657 98 98 PHE HB3 H 3.068 0.010 1 658 98 98 PHE HD1 H 7.249 0.010 1 659 98 98 PHE HD2 H 7.249 0.010 1 660 98 98 PHE HE1 H 7.329 0.010 1 661 98 98 PHE HE2 H 7.329 0.010 1 662 98 98 PHE HZ H 7.273 0.010 1 663 98 98 PHE C C 175.499 0.200 1 664 98 98 PHE CA C 58.203 0.200 1 665 98 98 PHE CB C 39.363 0.200 1 666 98 98 PHE CD1 C 132.045 0.200 1 667 98 98 PHE CD2 C 132.045 0.200 1 668 98 98 PHE CE1 C 131.336 0.200 1 669 98 98 PHE CE2 C 131.336 0.200 1 670 98 98 PHE CZ C 129.815 0.200 1 671 98 98 PHE N N 120.319 0.200 1 672 99 99 GLN H H 8.220 0.010 1 673 99 99 GLN C C 175.754 0.200 1 674 99 99 GLN CA C 55.876 0.200 1 675 99 99 GLN CB C 29.723 0.200 1 676 99 99 GLN N N 121.034 0.200 1 677 100 100 GLY H H 7.971 0.010 1 678 100 100 GLY CA C 44.999 0.200 1 679 100 100 GLY N N 109.617 0.200 1 680 101 101 PRO C C 177.657 0.200 1 681 102 102 SER H H 8.373 0.010 1 682 102 102 SER C C 174.568 0.200 1 683 102 102 SER CA C 58.999 0.200 1 684 102 102 SER CB C 63.614 0.200 1 685 102 102 SER N N 115.170 0.200 1 686 103 103 ALA H H 8.139 0.010 1 687 103 103 ALA HB H 1.383 0.010 1 688 103 103 ALA C C 178.194 0.200 1 689 103 103 ALA CA C 53.514 0.200 1 690 103 103 ALA CB C 18.963 0.200 1 691 103 103 ALA N N 125.185 0.200 1 692 104 104 GLY H H 8.249 0.010 1 693 104 104 GLY C C 173.995 0.200 1 694 104 104 GLY CA C 45.552 0.200 1 695 104 104 GLY N N 107.114 0.200 1 696 105 105 LEU H H 7.979 0.010 1 697 105 105 LEU HD1 H 0.887 0.010 1 698 105 105 LEU HD2 H 0.833 0.010 1 699 105 105 LEU C C 177.106 0.200 1 700 105 105 LEU CA C 55.521 0.200 1 701 105 105 LEU CB C 42.138 0.200 1 702 105 105 LEU CD1 C 24.863 0.200 1 703 105 105 LEU CD2 C 23.323 0.200 1 704 105 105 LEU N N 121.110 0.200 1 705 106 106 VAL H H 7.933 0.010 1 706 106 106 VAL HG1 H 0.918 0.010 1 707 106 106 VAL HG2 H 0.887 0.010 1 708 106 106 VAL CA C 60.028 0.200 1 709 106 106 VAL CB C 32.395 0.200 1 710 106 106 VAL CG1 C 21.053 0.200 1 711 106 106 VAL CG2 C 20.393 0.200 1 712 106 106 VAL N N 121.027 0.200 1 713 107 107 PRO C C 176.993 0.200 1 714 107 107 PRO CA C 63.543 0.200 1 715 107 107 PRO CB C 31.161 0.200 1 716 108 108 ARG H H 8.532 0.010 1 717 108 108 ARG CA C 56.753 0.200 1 718 108 108 ARG CB C 30.448 0.200 1 719 108 108 ARG N N 121.874 0.200 1 720 109 109 GLY H H 8.545 0.010 1 721 109 109 GLY CA C 45.436 0.200 1 722 109 109 GLY N N 110.232 0.200 1 723 110 110 SER CA C 59.277 0.200 1 724 111 111 GLY H H 8.625 0.010 1 725 111 111 GLY C C 175.307 0.200 1 726 111 111 GLY CA C 45.737 0.200 1 727 111 111 GLY N N 110.746 0.200 1 728 112 112 GLY H H 8.291 0.010 1 729 112 112 GLY C C 175.042 0.200 1 730 112 112 GLY CA C 45.744 0.200 1 731 112 112 GLY N N 109.043 0.200 1 732 113 113 ILE H H 8.377 0.010 1 733 113 113 ILE HD1 H 0.861 0.010 1 734 113 113 ILE C C 177.791 0.200 1 735 113 113 ILE CA C 64.052 0.200 1 736 113 113 ILE CB C 37.776 0.200 1 737 113 113 ILE CD1 C 13.188 0.200 1 738 113 113 ILE N N 121.621 0.200 1 739 114 114 GLU H H 9.032 0.010 1 740 114 114 GLU C C 178.804 0.200 1 741 114 114 GLU CA C 59.456 0.200 1 742 114 114 GLU CB C 28.978 0.200 1 743 114 114 GLU N N 123.108 0.200 1 744 115 115 GLY H H 8.200 0.010 1 745 115 115 GLY C C 176.162 0.200 1 746 115 115 GLY CA C 46.834 0.200 1 747 115 115 GLY N N 108.943 0.200 1 748 1001 116 MET H H 8.072 0.010 1 749 1001 116 MET HE H 2.012 0.010 1 750 1001 116 MET CA C 58.633 0.200 1 751 1001 116 MET CB C 31.666 0.200 1 752 1001 116 MET CE C 16.865 0.200 1 753 1001 116 MET N N 121.198 0.200 1 754 1002 117 THR H H 8.623 0.010 1 755 1002 117 THR HG2 H 1.183 0.010 1 756 1002 117 THR C C 177.821 0.200 1 757 1002 117 THR CA C 66.915 0.200 1 758 1002 117 THR CB C 68.085 0.200 1 759 1002 117 THR CG2 C 22.445 0.200 1 760 1002 117 THR N N 113.051 0.200 1 761 1003 118 THR H H 8.073 0.010 1 762 1003 118 THR HG2 H 1.276 0.010 1 763 1003 118 THR C C 176.777 0.200 1 764 1003 118 THR CA C 67.042 0.200 1 765 1003 118 THR CB C 68.630 0.200 1 766 1003 118 THR CG2 C 21.730 0.200 1 767 1003 118 THR N N 120.561 0.200 1 768 1004 119 ARG H H 7.785 0.010 1 769 1004 119 ARG C C 178.825 0.200 1 770 1004 119 ARG CA C 60.181 0.200 1 771 1004 119 ARG CB C 30.169 0.200 1 772 1004 119 ARG N N 121.692 0.200 1 773 1005 120 LEU H H 8.558 0.010 1 774 1005 120 LEU HD1 H 0.929 0.010 1 775 1005 120 LEU HD2 H 0.643 0.010 1 776 1005 120 LEU C C 179.063 0.200 1 777 1005 120 LEU CA C 58.877 0.200 1 778 1005 120 LEU CB C 41.641 0.200 1 779 1005 120 LEU CD1 C 25.851 0.200 1 780 1005 120 LEU CD2 C 22.043 0.200 1 781 1005 120 LEU N N 118.109 0.200 1 782 1006 121 THR H H 8.221 0.010 1 783 1006 121 THR HG2 H 1.294 0.010 1 784 1006 121 THR C C 176.426 0.200 1 785 1006 121 THR CA C 67.865 0.200 1 786 1006 121 THR CB C 68.905 0.200 1 787 1006 121 THR CG2 C 21.269 0.200 1 788 1006 121 THR N N 114.665 0.200 1 789 1007 122 ARG H H 7.883 0.010 1 790 1007 122 ARG C C 179.854 0.200 1 791 1007 122 ARG CA C 60.452 0.200 1 792 1007 122 ARG CB C 29.538 0.200 1 793 1007 122 ARG N N 123.517 0.200 1 794 1008 123 TRP H H 8.243 0.010 1 795 1008 123 TRP HB2 H 3.549 0.010 1 796 1008 123 TRP HB3 H 3.223 0.010 1 797 1008 123 TRP HD1 H 7.656 0.010 1 798 1008 123 TRP HE1 H 9.806 0.010 1 799 1008 123 TRP HZ2 H 7.275 0.010 1 800 1008 123 TRP HZ3 H 6.830 0.010 1 801 1008 123 TRP HH2 H 7.215 0.010 1 802 1008 123 TRP C C 178.372 0.200 1 803 1008 123 TRP CA C 62.143 0.200 1 804 1008 123 TRP CB C 28.641 0.200 1 805 1008 123 TRP CD1 C 125.987 0.200 1 806 1008 123 TRP CZ2 C 113.502 0.200 1 807 1008 123 TRP CZ3 C 118.320 0.200 1 808 1008 123 TRP CH2 C 124.455 0.200 1 809 1008 123 TRP N N 121.448 0.200 1 810 1008 123 TRP NE1 N 129.086 0.200 1 811 1009 124 LEU H H 8.468 0.010 1 812 1009 124 LEU HD1 H 0.816 0.010 1 813 1009 124 LEU HD2 H 1.025 0.010 1 814 1009 124 LEU C C 179.013 0.200 1 815 1009 124 LEU CA C 59.474 0.200 1 816 1009 124 LEU CB C 41.302 0.200 1 817 1009 124 LEU CD1 C 26.115 0.200 1 818 1009 124 LEU CD2 C 24.821 0.200 1 819 1009 124 LEU N N 119.157 0.200 1 820 1010 125 THR H H 8.402 0.010 1 821 1010 125 THR HG2 H 1.295 0.010 1 822 1010 125 THR C C 176.410 0.200 1 823 1010 125 THR CA C 66.886 0.200 1 824 1010 125 THR CB C 69.321 0.200 1 825 1010 125 THR CG2 C 21.725 0.200 1 826 1010 125 THR N N 115.393 0.200 1 827 1011 126 ALA H H 7.838 0.010 1 828 1011 126 ALA HB H 1.538 0.010 1 829 1011 126 ALA C C 181.453 0.200 1 830 1011 126 ALA CA C 55.445 0.200 1 831 1011 126 ALA CB C 18.637 0.200 1 832 1011 126 ALA N N 124.203 0.200 1 833 1012 127 LEU H H 8.721 0.010 1 834 1012 127 LEU HD1 H 1.074 0.010 1 835 1012 127 LEU HD2 H 1.085 0.010 1 836 1012 127 LEU C C 178.916 0.200 1 837 1012 127 LEU CA C 58.744 0.200 1 838 1012 127 LEU CB C 39.110 0.200 1 839 1012 127 LEU CD1 C 25.322 0.200 1 840 1012 127 LEU CD2 C 22.214 0.200 1 841 1012 127 LEU N N 120.489 0.200 1 842 1013 128 ASP H H 8.563 0.010 1 843 1013 128 ASP C C 179.766 0.200 1 844 1013 128 ASP CA C 58.423 0.200 1 845 1013 128 ASP CB C 40.343 0.200 1 846 1013 128 ASP N N 120.699 0.200 1 847 1014 129 ASN H H 8.122 0.010 1 848 1014 129 ASN C C 177.253 0.200 1 849 1014 129 ASN CA C 56.529 0.200 1 850 1014 129 ASN CB C 38.433 0.200 1 851 1014 129 ASN N N 118.749 0.200 1 852 1015 130 PHE H H 8.222 0.010 1 853 1015 130 PHE HB2 H 3.317 0.010 1 854 1015 130 PHE HB3 H 2.745 0.010 1 855 1015 130 PHE HD1 H 7.262 0.010 1 856 1015 130 PHE HD2 H 7.262 0.010 1 857 1015 130 PHE HE1 H 7.251 0.010 1 858 1015 130 PHE HE2 H 7.251 0.010 1 859 1015 130 PHE HZ H 7.247 0.010 1 860 1015 130 PHE C C 176.976 0.200 1 861 1015 130 PHE CA C 60.525 0.200 1 862 1015 130 PHE CB C 39.077 0.200 1 863 1015 130 PHE CD1 C 131.863 0.200 1 864 1015 130 PHE CD2 C 131.879 0.200 1 865 1015 130 PHE CE1 C 130.887 0.200 1 866 1015 130 PHE CE2 C 130.887 0.200 1 867 1015 130 PHE CZ C 129.228 0.200 1 868 1015 130 PHE N N 122.180 0.200 1 869 1016 131 GLU H H 8.647 0.010 1 870 1016 131 GLU C C 179.579 0.200 1 871 1016 131 GLU CA C 60.044 0.200 1 872 1016 131 GLU CB C 29.209 0.200 1 873 1016 131 GLU N N 118.866 0.200 1 874 1017 132 ALA H H 7.963 0.010 1 875 1017 132 ALA HB H 1.539 0.010 1 876 1017 132 ALA C C 180.557 0.200 1 877 1017 132 ALA CA C 55.096 0.200 1 878 1017 132 ALA CB C 17.860 0.200 1 879 1017 132 ALA N N 120.993 0.200 1 880 1018 133 LYS H H 7.797 0.010 1 881 1018 133 LYS C C 179.825 0.200 1 882 1018 133 LYS CA C 58.830 0.200 1 883 1018 133 LYS CB C 32.098 0.200 1 884 1018 133 LYS N N 117.829 0.200 1 885 1019 134 MET H H 8.157 0.010 1 886 1019 134 MET HG2 H 1.840 0.010 1 887 1019 134 MET HG3 H 1.840 0.010 1 888 1019 134 MET HE H 1.965 0.010 1 889 1019 134 MET C C 178.311 0.200 1 890 1019 134 MET CA C 56.622 0.200 1 891 1019 134 MET CB C 30.901 0.200 1 892 1019 134 MET CE C 17.519 0.200 1 893 1019 134 MET N N 118.355 0.200 1 894 1020 135 ALA H H 7.612 0.010 1 895 1020 135 ALA HB H 1.458 0.010 1 896 1020 135 ALA C C 178.044 0.200 1 897 1020 135 ALA CA C 53.808 0.200 1 898 1020 135 ALA CB C 18.139 0.200 1 899 1020 135 ALA N N 120.475 0.200 1 900 1021 136 LEU H H 7.339 0.010 1 901 1021 136 LEU HD1 H 0.936 0.010 1 902 1021 136 LEU HD2 H 0.859 0.010 1 903 1021 136 LEU C C 177.449 0.200 1 904 1021 136 LEU CA C 55.115 0.200 1 905 1021 136 LEU CB C 42.115 0.200 1 906 1021 136 LEU CD1 C 25.220 0.200 1 907 1021 136 LEU CD2 C 22.664 0.200 1 908 1021 136 LEU N N 116.891 0.200 1 909 1022 137 LEU H H 7.538 0.010 1 910 1022 137 LEU HD1 H 1.040 0.010 1 911 1022 137 LEU HD2 H 0.977 0.010 1 912 1022 137 LEU CA C 53.852 0.200 1 913 1022 137 LEU CB C 41.273 0.200 1 914 1022 137 LEU CD1 C 25.536 0.200 1 915 1022 137 LEU CD2 C 23.471 0.200 1 916 1022 137 LEU N N 122.794 0.200 1 917 1023 138 PRO C C 176.507 0.200 1 918 1023 138 PRO CA C 63.403 0.200 1 919 1023 138 PRO CB C 31.807 0.200 1 920 1024 139 ALA H H 8.307 0.010 1 921 1024 139 ALA HB H 1.370 0.010 1 922 1024 139 ALA C C 176.978 0.200 1 923 1024 139 ALA CA C 52.689 0.200 1 924 1024 139 ALA CB C 19.122 0.200 1 925 1024 139 ALA N N 124.889 0.200 1 926 1025 140 VAL H H 7.632 0.010 1 927 1025 140 VAL HG1 H 0.845 0.010 1 928 1025 140 VAL HG2 H 0.882 0.010 1 929 1025 140 VAL CA C 63.804 0.200 1 930 1025 140 VAL CB C 32.972 0.200 1 931 1025 140 VAL CG1 C 20.103 0.200 1 932 1025 140 VAL CG2 C 21.621 0.200 1 933 1025 140 VAL N N 123.096 0.200 1 stop_ save_