data_19881 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; transport protein m ; _BMRB_accession_number 19881 _BMRB_flat_file_name bmr19881.str _Entry_type original _Submission_date 2014-03-31 _Accession_date 2014-03-31 _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 Zhang Yi . . 2 Hu Yunfei . . 3 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 520 "13C chemical shifts" 370 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-13 original BMRB . stop_ _Original_release_date 2015-04-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for TatA oligomerization: an NMR study of Escherichia coli TatA dimeric structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25090434 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yi . . 2 Hu Yunfei . . 3 Li Hongwei . . 4 Jin Changwen . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 9 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e103157 _Page_last e103157 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'transport protein m' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5024.057 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MGGISIWQLLIIAVIVVLLF GTKKLGSIGSDLGASIKGFK KAMSDDEPKQDKTSQDADFT AKTIADKQADTNQEQAKTED AKRHDKEQVLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 GLY 4 4 ILE 5 5 SER 6 6 ILE 7 7 TRP 8 8 GLN 9 9 LEU 10 10 LEU 11 11 ILE 12 12 ILE 13 13 ALA 14 14 VAL 15 15 ILE 16 16 VAL 17 17 VAL 18 18 LEU 19 19 LEU 20 20 PHE 21 21 GLY 22 22 THR 23 23 LYS 24 24 LYS 25 25 LEU 26 26 GLY 27 27 SER 28 28 ILE 29 29 GLY 30 30 SER 31 31 ASP 32 32 LEU 33 33 GLY 34 34 ALA 35 35 SER 36 36 ILE 37 37 LYS 38 38 GLY 39 39 PHE 40 40 LYS 41 41 LYS 42 42 ALA 43 43 MET 44 44 SER 45 45 ASP 46 46 ASP 47 47 GLU 48 48 PRO 49 49 LYS 50 50 GLN 51 51 ASP 52 52 LYS 53 53 THR 54 54 SER 55 55 GLN 56 56 ASP 57 57 ALA 58 58 ASP 59 59 PHE 60 60 THR 61 61 ALA 62 62 LYS 63 63 THR 64 64 ILE 65 65 ALA 66 66 ASP 67 67 LYS 68 68 GLN 69 69 ALA 70 70 ASP 71 71 THR 72 72 ASN 73 73 GLN 74 74 GLU 75 75 GLN 76 76 ALA 77 77 LYS 78 78 THR 79 79 GLU 80 80 ASP 81 81 ALA 82 82 LYS 83 83 ARG 84 84 HIS 85 85 ASP 86 86 LYS 87 87 GLU 88 88 GLN 89 89 VAL 90 90 LEU 91 91 GLU 92 92 HIS 93 93 HIS 94 94 HIS 95 95 HIS 96 96 HIS 97 97 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 19714 entity 100.00 100 100.00 100.00 2.77e-61 PDB 2MN6 "Solution Structure Of Dimeric Tata Of Twin-arginine Translocation System From E. Coli" 100.00 100 100.00 100.00 2.77e-61 PDB 2MN7 "Solution Structure Of Monomeric Tata Of Twin-arginine Translocation System From E. Coli" 100.00 97 100.00 100.00 3.18e-61 DBJ BAB38189 "Sec-independent protein translocase [Escherichia coli O157:H7 str. Sakai]" 91.75 89 100.00 100.00 1.62e-54 DBJ BAE77465 "TatABCE protein translocation system subunit [Escherichia coli str. K12 substr. W3110]" 91.75 89 100.00 100.00 1.62e-54 DBJ BAG79648 "Sec-independent protein translocase protein [Escherichia coli SE11]" 91.75 89 100.00 100.00 1.62e-54 DBJ BAI27909 "TatABCE protein translocation system subunit TatA [Escherichia coli O26:H11 str. 11368]" 91.75 89 100.00 100.00 1.62e-54 DBJ BAI33032 "TatABCE protein translocation system subunit TatA [Escherichia coli O103:H2 str. 12009]" 91.75 89 100.00 100.00 1.62e-54 EMBL CAA06724 "TatA protein [Escherichia coli]" 91.75 89 100.00 100.00 1.62e-54 EMBL CAP78301 "Sec-independent protein translocase protein tatA [Escherichia coli LF82]" 91.75 89 100.00 100.00 1.62e-54 EMBL CAQ34195 "tatA, subunit of TatABCE protein export complex [Escherichia coli BL21(DE3)]" 91.75 89 100.00 100.00 1.62e-54 EMBL CAR00812 "TatABCE protein translocation system subunit [Escherichia coli IAI1]" 91.75 89 100.00 100.00 1.62e-54 EMBL CAR05477 "TatABCE protein translocation system subunit [Escherichia coli S88]" 91.75 89 100.00 100.00 1.62e-54 GB AAC19240 "MttA1 [Escherichia coli]" 91.75 103 100.00 100.00 1.54e-54 GB AAC76839 "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" 91.75 89 100.00 100.00 1.62e-54 GB AAG59032 "twin arginine translocation protein; sec-independent protein export [Escherichia coli O157:H7 str. EDL933]" 91.75 103 100.00 100.00 1.33e-54 GB AAN45349 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 91.75 103 100.00 100.00 1.54e-54 GB AAN83218 "Sec-independent protein translocase protein tatA [Escherichia coli CFT073]" 91.75 103 100.00 100.00 1.54e-54 PIR D86071 "hypothetical protein tatA [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 91.75 103 100.00 100.00 1.33e-54 REF NP_312793 "twin arginine translocase A [Escherichia coli O157:H7 str. Sakai]" 91.75 89 100.00 100.00 1.62e-54 REF NP_418280 "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" 91.75 89 100.00 100.00 1.62e-54 REF NP_709642 "twin-arginine translocation protein TatA [Shigella flexneri 2a str. 301]" 91.75 103 100.00 100.00 1.54e-54 REF WP_000508967 "MULTISPECIES: protein translocase TatA [Escherichia]" 91.75 89 98.88 98.88 8.12e-54 REF WP_001234791 "MULTISPECIES: protein translocase TatA [Shigella]" 91.75 103 100.00 100.00 1.54e-54 SP P69428 "RecName: Full=Sec-independent protein translocase protein TatA" 91.75 89 100.00 100.00 1.62e-54 SP P69429 "RecName: Full=Sec-independent protein translocase protein TatA" 91.75 89 100.00 100.00 1.62e-54 SP P69430 "RecName: Full=Sec-independent protein translocase protein TatA" 91.75 89 100.00 100.00 1.62e-54 SP P69431 "RecName: Full=Sec-independent protein translocase protein TatA" 91.75 89 100.00 100.00 1.62e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. Coli' 562 Bacteria . Escherichia coli 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 'recombinant technology' . Escherichia coli . pET-21a 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 $entity 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' DPC 200 mM '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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' 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 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 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_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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' 0.05 . M pH 7 . pH pressure 1 . atm temperature 308 . 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_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 entity _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 HA H 4.500 0.02 1 2 1 1 MET HB2 H 2.106 0.02 2 3 1 1 MET HB3 H 1.979 0.02 2 4 1 1 MET HG2 H 2.546 0.02 2 5 1 1 MET HG3 H 2.484 0.02 2 6 1 1 MET HE H 2.017 0.02 1 7 1 1 MET H H 8.640 0.02 1 8 1 1 MET C C 176.010 0.30 1 9 1 1 MET CA C 54.384 0.30 1 10 1 1 MET CB C 33.916 0.30 1 11 1 1 MET CG C 32.527 0.30 1 12 1 1 MET CE C 17.218 0.30 1 13 1 1 MET N N 128.140 0.30 1 14 2 2 GLY H H 8.713 0.02 1 15 2 2 GLY HA2 H 3.867 0.02 2 16 2 2 GLY HA3 H 3.867 0.02 2 17 2 2 GLY C C 174.370 0.30 1 18 2 2 GLY CA C 46.411 0.30 1 19 2 2 GLY N N 109.485 0.30 1 20 3 3 GLY H H 8.326 0.02 1 21 3 3 GLY HA2 H 3.963 0.02 2 22 3 3 GLY HA3 H 3.885 0.02 2 23 3 3 GLY C C 173.840 0.30 1 24 3 3 GLY CA C 45.276 0.30 1 25 3 3 GLY N N 108.308 0.30 1 26 4 4 ILE H H 7.605 0.02 1 27 4 4 ILE HA H 4.330 0.02 1 28 4 4 ILE HB H 1.896 0.02 1 29 4 4 ILE HG12 H 1.537 0.02 9 30 4 4 ILE HG13 H 1.208 0.02 9 31 4 4 ILE HG2 H 0.908 0.02 2 32 4 4 ILE HD1 H 0.804 0.02 1 33 4 4 ILE CA C 60.610 0.30 1 34 4 4 ILE CB C 39.100 0.30 1 35 4 4 ILE CG1 C 27.836 0.30 1 36 4 4 ILE CG2 C 17.490 0.30 1 37 4 4 ILE CD1 C 13.481 0.30 1 38 4 4 ILE N N 120.682 0.30 1 39 5 5 SER H H 8.167 0.02 1 40 5 5 SER HA H 4.676 0.02 1 41 5 5 SER HB2 H 4.036 0.02 2 42 5 5 SER HB3 H 3.871 0.02 2 43 5 5 SER C C 175.720 0.30 1 44 5 5 SER CA C 57.000 0.30 1 45 5 5 SER CB C 65.760 0.30 1 46 5 5 SER N N 121.157 0.30 1 47 6 6 ILE H H 9.080 0.02 1 48 6 6 ILE HA H 3.771 0.02 1 49 6 6 ILE HB H 1.827 0.02 1 50 6 6 ILE HG12 H 1.372 0.02 9 51 6 6 ILE HG13 H 1.134 0.02 9 52 6 6 ILE HG2 H 0.594 0.02 2 53 6 6 ILE HD1 H 0.803 0.02 1 54 6 6 ILE C C 176.660 0.30 1 55 6 6 ILE CA C 63.890 0.30 1 56 6 6 ILE CB C 37.173 0.30 1 57 6 6 ILE CG1 C 28.913 0.30 1 58 6 6 ILE CG2 C 17.477 0.30 1 59 6 6 ILE CD1 C 13.228 0.30 1 60 6 6 ILE N N 123.227 0.30 1 61 7 7 TRP H H 7.536 0.02 1 62 7 7 TRP HA H 4.365 0.02 1 63 7 7 TRP HB2 H 3.256 0.02 2 64 7 7 TRP HB3 H 3.256 0.02 2 65 7 7 TRP HD1 H 7.510 0.02 1 66 7 7 TRP HE1 H 10.709 0.02 1 67 7 7 TRP HE3 H 7.415 0.02 1 68 7 7 TRP HZ2 H 7.065 0.02 1 69 7 7 TRP HH2 H 6.861 0.02 1 70 7 7 TRP C C 177.800 0.30 1 71 7 7 TRP CA C 59.411 0.30 1 72 7 7 TRP CB C 29.263 0.30 1 73 7 7 TRP CH2 C 113.712 0.30 1 74 7 7 TRP N N 119.286 0.30 1 75 7 7 TRP NE1 N 131.456 0.30 1 76 8 8 GLN H H 7.132 0.02 1 77 8 8 GLN HA H 3.732 0.02 1 78 8 8 GLN HB2 H 2.283 0.02 2 79 8 8 GLN HB3 H 2.283 0.02 2 80 8 8 GLN HG2 H 1.786 0.02 2 81 8 8 GLN HG3 H 1.738 0.02 2 82 8 8 GLN HE21 H 6.764 0.02 2 83 8 8 GLN HE22 H 6.557 0.02 2 84 8 8 GLN C C 177.765 0.30 1 85 8 8 GLN CA C 59.367 0.30 1 86 8 8 GLN CB C 28.094 0.30 1 87 8 8 GLN CG C 34.190 0.30 1 88 8 8 GLN N N 117.821 0.30 1 89 8 8 GLN NE2 N 108.642 0.30 1 90 9 9 LEU H H 7.680 0.02 1 91 9 9 LEU HA H 3.916 0.02 1 92 9 9 LEU HB2 H 1.811 0.02 2 93 9 9 LEU HB3 H 1.545 0.02 2 94 9 9 LEU HG H 1.705 0.02 1 95 9 9 LEU HD1 H 0.843 0.02 2 96 9 9 LEU HD2 H 0.803 0.02 2 97 9 9 LEU C C 178.096 0.30 1 98 9 9 LEU CA C 58.057 0.30 1 99 9 9 LEU CB C 41.803 0.30 1 100 9 9 LEU CG C 26.866 0.30 1 101 9 9 LEU CD1 C 25.207 0.30 2 102 9 9 LEU CD2 C 24.103 0.30 2 103 9 9 LEU N N 118.175 0.30 1 104 10 10 LEU H H 8.182 0.02 1 105 10 10 LEU HA H 3.954 0.02 1 106 10 10 LEU HB2 H 1.841 0.02 2 107 10 10 LEU HB3 H 1.703 0.02 2 108 10 10 LEU HG H 1.764 0.02 1 109 10 10 LEU HD1 H 0.835 0.02 2 110 10 10 LEU HD2 H 0.845 0.02 2 111 10 10 LEU C C 177.930 0.30 1 112 10 10 LEU CA C 58.215 0.30 1 113 10 10 LEU CB C 41.770 0.30 1 114 10 10 LEU CG C 27.128 0.30 1 115 10 10 LEU CD1 C 25.068 0.30 2 116 10 10 LEU CD2 C 24.114 0.30 2 117 10 10 LEU N N 118.370 0.30 1 118 11 11 ILE H H 7.676 0.02 1 119 11 11 ILE HA H 3.616 0.02 1 120 11 11 ILE HB H 2.056 0.02 1 121 11 11 ILE HG12 H 1.931 0.02 9 122 11 11 ILE HG13 H 1.190 0.02 9 123 11 11 ILE HG2 H 0.910 0.02 2 124 11 11 ILE HD1 H 0.908 0.02 1 125 11 11 ILE C C 177.370 0.30 1 126 11 11 ILE CA C 65.245 0.30 1 127 11 11 ILE CB C 37.290 0.30 1 128 11 11 ILE CG1 C 29.490 0.30 1 129 11 11 ILE CG2 C 17.700 0.30 1 130 11 11 ILE CD1 C 13.232 0.30 1 131 11 11 ILE N N 117.907 0.30 1 132 12 12 ILE H H 7.756 0.02 1 133 12 12 ILE HA H 3.525 0.02 1 134 12 12 ILE HB H 2.007 0.02 1 135 12 12 ILE HG12 H 1.819 0.02 9 136 12 12 ILE HG13 H 1.022 0.02 9 137 12 12 ILE HG2 H 0.810 0.02 2 138 12 12 ILE HD1 H 0.766 0.02 1 139 12 12 ILE C C 176.908 0.30 1 140 12 12 ILE CA C 65.463 0.30 1 141 12 12 ILE CB C 37.450 0.30 1 142 12 12 ILE CG1 C 29.328 0.30 1 143 12 12 ILE CG2 C 17.245 0.30 1 144 12 12 ILE CD1 C 12.989 0.30 1 145 12 12 ILE N N 118.851 0.30 1 146 13 13 ALA H H 8.367 0.02 1 147 13 13 ALA HA H 3.822 0.02 1 148 13 13 ALA HB H 1.408 0.02 1 149 13 13 ALA C C 178.605 0.30 1 150 13 13 ALA CA C 55.753 0.30 1 151 13 13 ALA CB C 17.799 0.30 1 152 13 13 ALA N N 121.114 0.30 1 153 14 14 VAL H H 8.164 0.02 1 154 14 14 VAL HA H 3.418 0.02 1 155 14 14 VAL HB H 2.267 0.02 1 156 14 14 VAL HG1 H 0.852 0.02 2 157 14 14 VAL HG2 H 1.022 0.02 2 158 14 14 VAL C C 177.236 0.30 1 159 14 14 VAL CA C 67.304 0.30 1 160 14 14 VAL CB C 31.360 0.30 1 161 14 14 VAL CG1 C 21.492 0.30 2 162 14 14 VAL CG2 C 23.353 0.30 2 163 14 14 VAL N N 116.560 0.30 1 164 15 15 ILE H H 8.045 0.02 1 165 15 15 ILE HA H 3.517 0.02 1 166 15 15 ILE HB H 2.085 0.02 1 167 15 15 ILE HG12 H 1.885 0.02 9 168 15 15 ILE HG13 H 1.004 0.02 9 169 15 15 ILE HG2 H 0.822 0.02 2 170 15 15 ILE HD1 H 0.755 0.02 1 171 15 15 ILE C C 177.490 0.30 1 172 15 15 ILE CA C 65.828 0.30 1 173 15 15 ILE CB C 37.364 0.30 1 174 15 15 ILE CG1 C 29.363 0.30 1 175 15 15 ILE CG2 C 17.256 0.30 1 176 15 15 ILE CD1 C 13.198 0.30 1 177 15 15 ILE N N 119.573 0.30 1 178 16 16 VAL H H 8.481 0.02 1 179 16 16 VAL HA H 3.597 0.02 1 180 16 16 VAL HB H 2.303 0.02 1 181 16 16 VAL HG1 H 0.947 0.02 2 182 16 16 VAL HG2 H 1.049 0.02 2 183 16 16 VAL C C 177.993 0.30 1 184 16 16 VAL CA C 67.680 0.30 1 185 16 16 VAL CB C 31.240 0.30 1 186 16 16 VAL CG1 C 22.044 0.30 2 187 16 16 VAL CG2 C 23.431 0.30 2 188 16 16 VAL N N 118.777 0.30 1 189 17 17 VAL H H 8.329 0.02 1 190 17 17 VAL HA H 3.602 0.02 1 191 17 17 VAL HB H 2.230 0.02 1 192 17 17 VAL HG1 H 0.920 0.02 2 193 17 17 VAL HG2 H 1.037 0.02 2 194 17 17 VAL C C 178.199 0.30 1 195 17 17 VAL CA C 67.426 0.30 1 196 17 17 VAL CB C 31.187 0.30 1 197 17 17 VAL CG1 C 21.989 0.30 2 198 17 17 VAL CG2 C 23.479 0.30 2 199 17 17 VAL N N 120.072 0.30 1 200 18 18 LEU H H 8.413 0.02 1 201 18 18 LEU HA H 4.012 0.02 1 202 18 18 LEU HB2 H 1.977 0.02 2 203 18 18 LEU HB3 H 1.391 0.02 2 204 18 18 LEU HG H 1.915 0.02 1 205 18 18 LEU HD1 H 0.795 0.02 2 206 18 18 LEU HD2 H 0.810 0.02 2 207 18 18 LEU C C 178.985 0.30 1 208 18 18 LEU CA C 58.130 0.30 1 209 18 18 LEU CB C 42.045 0.30 1 210 18 18 LEU CG C 26.892 0.30 1 211 18 18 LEU CD1 C 25.840 0.30 2 212 18 18 LEU CD2 C 23.329 0.30 2 213 18 18 LEU N N 120.167 0.30 1 214 19 19 LEU H H 8.420 0.02 1 215 19 19 LEU HA H 3.984 0.02 1 216 19 19 LEU HB2 H 1.723 0.02 2 217 19 19 LEU HB3 H 1.020 0.02 2 218 19 19 LEU HG H 1.693 0.02 1 219 19 19 LEU HD1 H 0.744 0.02 2 220 19 19 LEU HD2 H 0.695 0.02 2 221 19 19 LEU C C 178.510 0.30 1 222 19 19 LEU CA C 57.831 0.30 1 223 19 19 LEU CB C 42.406 0.30 1 224 19 19 LEU CG C 26.779 0.30 1 225 19 19 LEU CD1 C 25.623 0.30 2 226 19 19 LEU CD2 C 23.490 0.30 2 227 19 19 LEU N N 118.603 0.30 1 228 20 20 PHE H H 8.451 0.02 1 229 20 20 PHE HA H 4.508 0.02 1 230 20 20 PHE HB2 H 3.032 0.02 2 231 20 20 PHE HB3 H 3.177 0.02 2 232 20 20 PHE HD1 H 7.351 0.02 1 233 20 20 PHE HD2 H 7.141 0.02 1 234 20 20 PHE HE1 H 7.203 0.02 1 235 20 20 PHE HZ H 7.427 0.02 1 236 20 20 PHE C C 178.062 0.30 1 237 20 20 PHE CA C 60.202 0.30 1 238 20 20 PHE CB C 40.126 0.30 1 239 20 20 PHE N N 116.154 0.30 1 240 21 21 GLY H H 8.754 0.02 1 241 21 21 GLY HA2 H 4.006 0.02 2 242 21 21 GLY HA3 H 4.006 0.02 2 243 21 21 GLY C C 173.997 0.30 1 244 21 21 GLY CA C 46.189 0.30 1 245 21 21 GLY N N 108.705 0.30 1 246 22 22 THR H H 8.190 0.02 1 247 22 22 THR HA H 4.080 0.02 1 248 22 22 THR HB H 4.265 0.02 1 249 22 22 THR HG2 H 1.269 0.02 1 250 22 22 THR CA C 64.722 0.30 1 251 22 22 THR CB C 69.150 0.30 1 252 22 22 THR CG2 C 22.453 0.30 1 253 22 22 THR N N 111.556 0.30 1 254 23 23 LYS H H 8.165 0.02 1 255 23 23 LYS HA H 4.175 0.02 1 256 23 23 LYS HB2 H 1.917 0.02 2 257 23 23 LYS HB3 H 1.917 0.02 2 258 23 23 LYS HG2 H 1.460 0.02 2 259 23 23 LYS HG3 H 1.460 0.02 2 260 23 23 LYS HD2 H 1.691 0.02 2 261 23 23 LYS HD3 H 1.691 0.02 2 262 23 23 LYS HE2 H 2.956 0.02 2 263 23 23 LYS HE3 H 2.956 0.02 2 264 23 23 LYS C C 178.622 0.30 1 265 23 23 LYS CA C 58.378 0.30 1 266 23 23 LYS CB C 31.639 0.30 1 267 23 23 LYS CG C 24.970 0.30 1 268 23 23 LYS CD C 29.100 0.30 1 269 23 23 LYS CE C 42.160 0.30 1 270 23 23 LYS N N 121.733 0.30 1 271 24 24 LYS H H 8.144 0.02 1 272 24 24 LYS HA H 4.246 0.02 1 273 24 24 LYS HB2 H 1.829 0.02 2 274 24 24 LYS HB3 H 1.829 0.02 2 275 24 24 LYS HG2 H 1.416 0.02 2 276 24 24 LYS HG3 H 1.416 0.02 2 277 24 24 LYS HD2 H 1.694 0.02 2 278 24 24 LYS HD3 H 1.694 0.02 2 279 24 24 LYS HE2 H 2.882 0.02 2 280 24 24 LYS HE3 H 2.882 0.02 2 281 24 24 LYS C C 177.705 0.30 1 282 24 24 LYS CA C 57.026 0.30 1 283 24 24 LYS CB C 32.471 0.30 1 284 24 24 LYS CG C 24.907 0.30 1 285 24 24 LYS CD C 28.528 0.30 1 286 24 24 LYS CE C 42.138 0.30 1 287 24 24 LYS N N 118.854 0.30 1 288 25 25 LEU H H 7.820 0.02 1 289 25 25 LEU HA H 4.148 0.02 1 290 25 25 LEU HB2 H 1.725 0.02 2 291 25 25 LEU HB3 H 1.556 0.02 2 292 25 25 LEU HG H 1.728 0.02 1 293 25 25 LEU HD1 H 0.863 0.02 2 294 25 25 LEU HD2 H 0.804 0.02 2 295 25 25 LEU C C 177.815 0.30 1 296 25 25 LEU CA C 56.511 0.30 1 297 25 25 LEU CB C 41.955 0.30 1 298 25 25 LEU CG C 27.031 0.30 1 299 25 25 LEU CD1 C 25.658 0.30 2 300 25 25 LEU CD2 C 23.631 0.30 2 301 25 25 LEU N N 118.583 0.30 1 302 26 26 GLY H H 8.146 0.02 1 303 26 26 GLY HA2 H 3.854 0.02 2 304 26 26 GLY HA3 H 3.973 0.02 2 305 26 26 GLY C C 175.013 0.30 1 306 26 26 GLY CA C 46.414 0.30 1 307 26 26 GLY N N 106.160 0.30 1 308 27 27 SER H H 8.046 0.02 1 309 27 27 SER HA H 4.441 0.02 1 310 27 27 SER HB2 H 3.937 0.02 2 311 27 27 SER HB3 H 3.937 0.02 2 312 27 27 SER C C 175.407 0.30 1 313 27 27 SER CA C 59.665 0.30 1 314 27 27 SER CB C 63.672 0.30 1 315 27 27 SER N N 116.361 0.30 1 316 28 28 ILE H H 7.847 0.02 1 317 28 28 ILE HA H 4.090 0.02 1 318 28 28 ILE HB H 1.962 0.02 1 319 28 28 ILE HG12 H 1.599 0.02 9 320 28 28 ILE HG13 H 1.228 0.02 9 321 28 28 ILE HG2 H 0.914 0.02 2 322 28 28 ILE HD1 H 0.828 0.02 1 323 28 28 ILE C C 176.733 0.30 1 324 28 28 ILE CA C 62.883 0.30 1 325 28 28 ILE CB C 38.348 0.30 1 326 28 28 ILE CG1 C 28.042 0.30 1 327 28 28 ILE CG2 C 17.730 0.30 1 328 28 28 ILE CD1 C 13.810 0.30 1 329 28 28 ILE N N 121.108 0.30 1 330 29 29 GLY H H 8.329 0.02 1 331 29 29 GLY HA2 H 3.847 0.02 2 332 29 29 GLY HA3 H 3.847 0.02 2 333 29 29 GLY C C 174.534 0.30 1 334 29 29 GLY CA C 46.278 0.30 1 335 29 29 GLY N N 109.304 0.30 1 336 30 30 SER H H 8.026 0.02 1 337 30 30 SER HA H 4.301 0.02 1 338 30 30 SER HB2 H 3.913 0.02 2 339 30 30 SER HB3 H 3.913 0.02 2 340 30 30 SER C C 175.445 0.30 1 341 30 30 SER CA C 60.378 0.30 1 342 30 30 SER CB C 63.575 0.30 1 343 30 30 SER N N 115.814 0.30 1 344 31 31 ASP H H 8.261 0.02 1 345 31 31 ASP HA H 4.648 0.02 1 346 31 31 ASP HB2 H 2.663 0.02 2 347 31 31 ASP HB3 H 2.750 0.02 2 348 31 31 ASP C C 177.501 0.30 1 349 31 31 ASP CA C 55.138 0.30 1 350 31 31 ASP CB C 40.847 0.30 1 351 31 31 ASP N N 122.351 0.30 1 352 32 32 LEU H H 8.400 0.02 1 353 32 32 LEU HA H 4.146 0.02 1 354 32 32 LEU HB2 H 1.789 0.02 2 355 32 32 LEU HB3 H 1.615 0.02 2 356 32 32 LEU HG H 1.750 0.02 1 357 32 32 LEU HD1 H 0.913 0.02 2 358 32 32 LEU HD2 H 0.875 0.02 2 359 32 32 LEU C C 178.653 0.30 1 360 32 32 LEU CA C 57.539 0.30 1 361 32 32 LEU CB C 42.175 0.30 1 362 32 32 LEU CG C 27.083 0.30 1 363 32 32 LEU CD1 C 25.113 0.30 2 364 32 32 LEU CD2 C 24.512 0.30 2 365 32 32 LEU N N 123.303 0.30 1 366 33 33 GLY H H 8.582 0.02 1 367 33 33 GLY HA2 H 3.983 0.02 2 368 33 33 GLY HA3 H 3.686 0.02 2 369 33 33 GLY C C 175.646 0.30 1 370 33 33 GLY CA C 47.342 0.30 1 371 33 33 GLY N N 107.221 0.30 1 372 34 34 ALA H H 8.012 0.02 1 373 34 34 ALA HA H 4.165 0.02 1 374 34 34 ALA HB H 1.465 0.02 1 375 34 34 ALA C C 180.302 0.30 1 376 34 34 ALA CA C 54.422 0.30 1 377 34 34 ALA CB C 18.645 0.30 1 378 34 34 ALA N N 123.643 0.30 1 379 35 35 SER H H 8.021 0.02 1 380 35 35 SER HA H 4.342 0.02 1 381 35 35 SER HB2 H 3.827 0.02 2 382 35 35 SER HB3 H 4.041 0.02 2 383 35 35 SER C C 176.430 0.30 1 384 35 35 SER CA C 61.552 0.30 1 385 35 35 SER CB C 63.404 0.30 1 386 35 35 SER N N 115.942 0.30 1 387 36 36 ILE H H 8.170 0.02 1 388 36 36 ILE HA H 3.855 0.02 1 389 36 36 ILE HB H 1.997 0.02 1 390 36 36 ILE HG12 H 1.701 0.02 9 391 36 36 ILE HG13 H 1.168 0.02 9 392 36 36 ILE HG2 H 0.943 0.02 2 393 36 36 ILE HD1 H 0.838 0.02 1 394 36 36 ILE C C 177.310 0.30 1 395 36 36 ILE CA C 64.467 0.30 1 396 36 36 ILE CB C 37.790 0.30 1 397 36 36 ILE CG1 C 29.019 0.30 1 398 36 36 ILE CG2 C 17.785 0.30 1 399 36 36 ILE CD1 C 13.493 0.30 1 400 36 36 ILE N N 121.829 0.30 1 401 37 37 LYS H H 8.039 0.02 1 402 37 37 LYS HA H 3.998 0.02 1 403 37 37 LYS HB2 H 1.878 0.02 2 404 37 37 LYS HB3 H 1.878 0.02 2 405 37 37 LYS HG2 H 1.441 0.02 2 406 37 37 LYS HG3 H 1.567 0.02 2 407 37 37 LYS HD2 H 1.688 0.02 2 408 37 37 LYS HD3 H 1.688 0.02 2 409 37 37 LYS HE2 H 2.938 0.02 2 410 37 37 LYS HE3 H 2.938 0.02 2 411 37 37 LYS C C 178.932 0.30 1 412 37 37 LYS CA C 59.665 0.30 1 413 37 37 LYS CB C 32.400 0.30 1 414 37 37 LYS CG C 25.272 0.30 1 415 37 37 LYS CD C 29.290 0.30 1 416 37 37 LYS CE C 42.155 0.30 1 417 37 37 LYS N N 120.804 0.30 1 418 38 38 GLY H H 8.145 0.02 1 419 38 38 GLY HA2 H 3.904 0.02 2 420 38 38 GLY HA3 H 3.857 0.02 2 421 38 38 GLY C C 176.690 0.30 1 422 38 38 GLY CA C 46.426 0.30 1 423 38 38 GLY N N 107.479 0.30 1 424 39 39 PHE H H 8.078 0.02 1 425 39 39 PHE HA H 4.389 0.02 1 426 39 39 PHE HB2 H 3.190 0.02 2 427 39 39 PHE HB3 H 3.190 0.02 2 428 39 39 PHE HD1 H 7.179 0.02 1 429 39 39 PHE HE1 H 7.219 0.02 1 430 39 39 PHE C C 176.506 0.30 1 431 39 39 PHE CA C 60.235 0.30 1 432 39 39 PHE CB C 39.354 0.30 1 433 39 39 PHE CD1 C 143.164 0.30 1 434 39 39 PHE N N 122.726 0.30 1 435 40 40 LYS H H 8.192 0.02 1 436 40 40 LYS HA H 3.925 0.02 1 437 40 40 LYS HB2 H 1.928 0.02 2 438 40 40 LYS HB3 H 1.839 0.02 2 439 40 40 LYS HG2 H 1.560 0.02 2 440 40 40 LYS HG3 H 1.412 0.02 2 441 40 40 LYS HD2 H 1.681 0.02 2 442 40 40 LYS HD3 H 1.681 0.02 2 443 40 40 LYS HE2 H 2.926 0.02 2 444 40 40 LYS HE3 H 2.926 0.02 2 445 40 40 LYS C C 178.275 0.30 1 446 40 40 LYS CA C 58.940 0.30 1 447 40 40 LYS CB C 32.523 0.30 1 448 40 40 LYS CG C 25.303 0.30 1 449 40 40 LYS CD C 29.590 0.30 1 450 40 40 LYS CE C 41.990 0.30 1 451 40 40 LYS N N 119.668 0.30 1 452 41 41 LYS H H 7.997 0.02 1 453 41 41 LYS HA H 4.109 0.02 1 454 41 41 LYS HB2 H 1.873 0.02 2 455 41 41 LYS HB3 H 1.873 0.02 2 456 41 41 LYS HG2 H 1.511 0.02 2 457 41 41 LYS HG3 H 1.455 0.02 2 458 41 41 LYS HD2 H 1.680 0.02 2 459 41 41 LYS HD3 H 1.680 0.02 2 460 41 41 LYS HE2 H 2.976 0.02 2 461 41 41 LYS HE3 H 2.976 0.02 2 462 41 41 LYS C C 177.740 0.30 1 463 41 41 LYS CA C 58.105 0.30 1 464 41 41 LYS CB C 32.516 0.30 1 465 41 41 LYS CG C 24.807 0.30 1 466 41 41 LYS CD C 29.100 0.30 1 467 41 41 LYS CE C 42.100 0.30 1 468 41 41 LYS N N 120.878 0.30 1 469 42 42 ALA H H 7.900 0.02 1 470 42 42 ALA HA H 4.213 0.02 1 471 42 42 ALA HB H 1.434 0.02 1 472 42 42 ALA C C 178.450 0.30 1 473 42 42 ALA CA C 53.586 0.30 1 474 42 42 ALA CB C 18.919 0.30 1 475 42 42 ALA N N 122.719 0.30 1 476 43 43 MET H H 7.757 0.02 1 477 43 43 MET HA H 4.415 0.02 1 478 43 43 MET HB2 H 2.057 0.02 2 479 43 43 MET HB3 H 1.955 0.02 2 480 43 43 MET HG2 H 2.418 0.02 2 481 43 43 MET HG3 H 2.347 0.02 2 482 43 43 MET HE H 1.994 0.02 1 483 43 43 MET C C 176.270 0.30 1 484 43 43 MET CA C 55.488 0.30 1 485 43 43 MET CB C 33.279 0.30 1 486 43 43 MET CG C 32.530 0.30 1 487 43 43 MET CE C 17.400 0.30 1 488 43 43 MET N N 115.999 0.30 1 489 44 44 SER H H 7.821 0.02 1 490 44 44 SER HA H 4.463 0.02 1 491 44 44 SER HB2 H 3.873 0.02 2 492 44 44 SER HB3 H 3.873 0.02 2 493 44 44 SER C C 173.950 0.30 1 494 44 44 SER CA C 58.536 0.30 1 495 44 44 SER CB C 64.380 0.30 1 496 44 44 SER N N 115.396 0.30 1 497 45 45 ASP H H 8.293 0.02 1 498 45 45 ASP HA H 4.576 0.02 1 499 45 45 ASP HB2 H 2.700 0.02 2 500 45 45 ASP HB3 H 2.588 0.02 2 501 45 45 ASP C C 175.990 0.30 1 502 45 45 ASP CA C 54.264 0.30 1 503 45 45 ASP CB C 41.410 0.30 1 504 45 45 ASP N N 123.208 0.30 1 505 46 46 ASP H H 8.239 0.02 1 506 46 46 ASP HA H 4.542 0.02 1 507 46 46 ASP HB2 H 2.620 0.02 2 508 46 46 ASP HB3 H 2.552 0.02 2 509 46 46 ASP C C 176.060 0.30 1 510 46 46 ASP CA C 54.250 0.30 1 511 46 46 ASP CB C 41.500 0.30 1 512 46 46 ASP N N 121.430 0.30 1 513 47 47 GLU H H 8.163 0.02 1 514 47 47 GLU HA H 4.528 0.02 1 515 47 47 GLU HB2 H 1.991 0.02 2 516 47 47 GLU HB3 H 1.899 0.02 2 517 47 47 GLU HG2 H 2.236 0.02 2 518 47 47 GLU HG3 H 2.270 0.02 2 519 47 47 GLU CA C 54.651 0.30 1 520 47 47 GLU CB C 29.910 0.30 1 521 47 47 GLU CG C 36.072 0.30 1 522 47 47 GLU N N 123.031 0.30 1 523 48 48 PRO HA H 4.400 0.02 1 524 48 48 PRO HB2 H 2.262 0.02 2 525 48 48 PRO HB3 H 1.860 0.02 2 526 48 48 PRO HG2 H 2.016 0.02 2 527 48 48 PRO HG3 H 1.976 0.02 2 528 48 48 PRO HD2 H 3.785 0.02 2 529 48 48 PRO HD3 H 3.648 0.02 2 530 48 48 PRO C C 176.940 0.30 1 531 48 48 PRO CA C 63.224 0.30 1 532 48 48 PRO CB C 32.073 0.30 1 533 48 48 PRO CG C 27.450 0.30 1 534 48 48 PRO CD C 50.705 0.30 1 535 49 49 LYS H H 8.381 0.02 1 536 49 49 LYS HA H 4.263 0.02 1 537 49 49 LYS HB2 H 1.763 0.02 2 538 49 49 LYS HB3 H 1.679 0.02 2 539 49 49 LYS HG2 H 1.397 0.02 2 540 49 49 LYS HG3 H 1.397 0.02 2 541 49 49 LYS HD2 H 1.610 0.02 2 542 49 49 LYS HD3 H 1.610 0.02 2 543 49 49 LYS HE2 H 2.933 0.02 2 544 49 49 LYS HE3 H 2.933 0.02 2 545 49 49 LYS C C 176.830 0.30 1 546 49 49 LYS CA C 56.362 0.30 1 547 49 49 LYS CB C 32.860 0.30 1 548 49 49 LYS CG C 24.680 0.30 1 549 49 49 LYS CD C 29.080 0.30 1 550 49 49 LYS CE C 42.250 0.30 1 551 49 49 LYS N N 122.625 0.30 1 552 50 50 GLN H H 8.371 0.02 1 553 50 50 GLN HA H 4.302 0.02 1 554 50 50 GLN HB2 H 2.000 0.02 2 555 50 50 GLN HB3 H 1.878 0.02 2 556 50 50 GLN HG2 H 2.284 0.02 2 557 50 50 GLN HG3 H 2.284 0.02 2 558 50 50 GLN HE21 H 7.495 0.02 2 559 50 50 GLN HE22 H 6.792 0.02 2 560 50 50 GLN C C 175.590 0.30 1 561 50 50 GLN CA C 55.810 0.30 1 562 50 50 GLN CB C 29.590 0.30 1 563 50 50 GLN CG C 33.860 0.30 1 564 50 50 GLN N N 122.249 0.30 1 565 50 50 GLN NE2 N 113.303 0.30 1 566 51 51 ASP H H 8.383 0.02 1 567 51 51 ASP HA H 4.527 0.02 1 568 51 51 ASP HB2 H 2.638 0.02 2 569 51 51 ASP HB3 H 2.535 0.02 2 570 51 51 ASP C C 176.360 0.30 1 571 51 51 ASP CA C 54.330 0.30 1 572 51 51 ASP CB C 41.280 0.30 1 573 51 51 ASP N N 122.477 0.30 1 574 52 52 LYS H H 8.313 0.02 1 575 52 52 LYS HA H 4.331 0.02 1 576 52 52 LYS HB2 H 1.814 0.02 2 577 52 52 LYS HB3 H 1.696 0.02 2 578 52 52 LYS HG2 H 1.378 0.02 2 579 52 52 LYS HG3 H 1.378 0.02 2 580 52 52 LYS HD2 H 1.605 0.02 2 581 52 52 LYS HD3 H 1.605 0.02 2 582 52 52 LYS HE2 H 2.926 0.02 2 583 52 52 LYS HE3 H 2.926 0.02 2 584 52 52 LYS C C 177.060 0.30 1 585 52 52 LYS CA C 56.390 0.30 1 586 52 52 LYS CB C 32.840 0.30 1 587 52 52 LYS CG C 24.730 0.30 1 588 52 52 LYS CD C 28.810 0.30 1 589 52 52 LYS CE C 42.150 0.30 1 590 52 52 LYS N N 122.632 0.30 1 591 53 53 THR H H 8.238 0.02 1 592 53 53 THR HA H 4.268 0.02 1 593 53 53 THR HB H 4.192 0.02 1 594 53 53 THR HG2 H 1.144 0.02 1 595 53 53 THR C C 175.040 0.30 1 596 53 53 THR CA C 62.480 0.30 1 597 53 53 THR CB C 69.830 0.30 1 598 53 53 THR CG2 C 21.550 0.30 1 599 53 53 THR N N 115.318 0.30 1 600 54 54 SER H H 8.220 0.02 1 601 54 54 SER HA H 4.417 0.02 1 602 54 54 SER HB2 H 3.857 0.02 2 603 54 54 SER HB3 H 3.785 0.02 2 604 54 54 SER C C 174.710 0.30 1 605 54 54 SER CA C 58.660 0.30 1 606 54 54 SER CB C 63.770 0.30 1 607 54 54 SER N N 118.411 0.30 1 608 55 55 GLN H H 8.304 0.02 1 609 55 55 GLN HA H 4.255 0.02 1 610 55 55 GLN HB2 H 2.048 0.02 2 611 55 55 GLN HB3 H 1.895 0.02 2 612 55 55 GLN HG2 H 2.263 0.02 2 613 55 55 GLN HG3 H 2.263 0.02 2 614 55 55 GLN C C 175.910 0.30 1 615 55 55 GLN CA C 56.230 0.30 1 616 55 55 GLN CB C 29.420 0.30 1 617 55 55 GLN CG C 33.870 0.30 1 618 55 55 GLN N N 122.613 0.30 1 619 56 56 ASP H H 8.227 0.02 1 620 56 56 ASP HA H 4.532 0.02 1 621 56 56 ASP HB2 H 2.542 0.02 2 622 56 56 ASP HB3 H 2.542 0.02 2 623 56 56 ASP C C 176.320 0.30 1 624 56 56 ASP CA C 54.630 0.30 1 625 56 56 ASP CB C 40.960 0.30 1 626 56 56 ASP N N 121.923 0.30 1 627 57 57 ALA H H 8.112 0.02 1 628 57 57 ALA HA H 4.211 0.02 1 629 57 57 ALA HB H 1.271 0.02 1 630 57 57 ALA C C 177.580 0.30 1 631 57 57 ALA CA C 53.010 0.30 1 632 57 57 ALA CB C 19.090 0.30 1 633 57 57 ALA N N 124.664 0.30 1 634 58 58 ASP H H 8.135 0.02 1 635 58 58 ASP HA H 4.541 0.02 1 636 58 58 ASP HB2 H 2.581 0.02 2 637 58 58 ASP HB3 H 2.499 0.02 2 638 58 58 ASP C C 176.550 0.30 1 639 58 58 ASP CA C 54.290 0.30 1 640 58 58 ASP CB C 41.040 0.30 1 641 58 58 ASP N N 119.465 0.30 1 642 59 59 PHE H H 8.092 0.02 1 643 59 59 PHE HA H 4.558 0.02 1 644 59 59 PHE HB2 H 3.177 0.02 2 645 59 59 PHE HB3 H 3.088 0.02 2 646 59 59 PHE HD1 H 7.238 0.02 1 647 59 59 PHE C C 176.470 0.30 1 648 59 59 PHE CA C 58.430 0.30 1 649 59 59 PHE CB C 39.310 0.30 1 650 59 59 PHE N N 121.777 0.30 1 651 60 60 THR H H 8.030 0.02 1 652 60 60 THR HA H 4.154 0.02 1 653 60 60 THR HB H 4.159 0.02 1 654 60 60 THR HG2 H 1.165 0.02 1 655 60 60 THR C C 174.460 0.30 1 656 60 60 THR CA C 62.780 0.30 1 657 60 60 THR CB C 69.776 0.30 1 658 60 60 THR CG2 C 21.590 0.30 1 659 60 60 THR N N 116.185 0.30 1 660 61 61 ALA H H 8.054 0.02 1 661 61 61 ALA HA H 4.147 0.02 1 662 61 61 ALA HB H 1.379 0.02 1 663 61 61 ALA C C 178.030 0.30 1 664 61 61 ALA CA C 53.010 0.30 1 665 61 61 ALA CB C 18.970 0.30 1 666 61 61 ALA N N 126.420 0.30 1 667 62 62 LYS H H 8.089 0.02 1 668 62 62 LYS HA H 4.265 0.02 1 669 62 62 LYS HB2 H 1.775 0.02 2 670 62 62 LYS HB3 H 1.708 0.02 2 671 62 62 LYS HG2 H 1.400 0.02 2 672 62 62 LYS HG3 H 1.400 0.02 2 673 62 62 LYS HD2 H 1.605 0.02 2 674 62 62 LYS HD3 H 1.605 0.02 2 675 62 62 LYS HE2 H 2.930 0.02 2 676 62 62 LYS HE3 H 2.930 0.02 2 677 62 62 LYS C C 177.160 0.30 1 678 62 62 LYS CA C 56.620 0.30 1 679 62 62 LYS CB C 33.010 0.30 1 680 62 62 LYS CG C 24.770 0.30 1 681 62 62 LYS CD C 29.040 0.30 1 682 62 62 LYS CE C 42.200 0.30 1 683 62 62 LYS N N 120.758 0.30 1 684 63 63 THR H H 8.063 0.02 1 685 63 63 THR HA H 4.281 0.02 1 686 63 63 THR HB H 4.154 0.02 1 687 63 63 THR HG2 H 1.160 0.02 1 688 63 63 THR C C 174.880 0.30 1 689 63 63 THR CA C 62.224 0.30 1 690 63 63 THR CB C 69.780 0.30 1 691 63 63 THR CG2 C 21.550 0.30 1 692 63 63 THR N N 115.909 0.30 1 693 64 64 ILE H H 8.044 0.02 1 694 64 64 ILE HA H 4.100 0.02 1 695 64 64 ILE HB H 1.846 0.02 1 696 64 64 ILE HG12 H 1.452 0.02 9 697 64 64 ILE HG13 H 1.166 0.02 9 698 64 64 ILE HG2 H 0.841 0.02 2 699 64 64 ILE HD1 H 0.878 0.02 1 700 64 64 ILE C C 176.240 0.30 1 701 64 64 ILE CA C 61.570 0.30 1 702 64 64 ILE CB C 38.570 0.30 1 703 64 64 ILE CG1 C 27.460 0.30 1 704 64 64 ILE CG2 C 17.420 0.30 1 705 64 64 ILE CD1 C 12.940 0.30 1 706 64 64 ILE N N 123.420 0.30 1 707 65 65 ALA H H 8.177 0.02 1 708 65 65 ALA HA H 4.209 0.02 1 709 65 65 ALA HB H 1.364 0.02 1 710 65 65 ALA C C 177.830 0.30 1 711 65 65 ALA CA C 52.840 0.30 1 712 65 65 ALA CB C 19.270 0.30 1 713 65 65 ALA N N 127.888 0.30 1 714 66 66 ASP H H 8.153 0.02 1 715 66 66 ASP HA H 4.471 0.02 1 716 66 66 ASP HB2 H 2.588 0.02 2 717 66 66 ASP HB3 H 2.588 0.02 2 718 66 66 ASP C C 176.470 0.30 1 719 66 66 ASP CA C 54.610 0.30 1 720 66 66 ASP CB C 41.180 0.30 1 721 66 66 ASP N N 120.365 0.30 1 722 67 67 LYS H H 8.168 0.02 1 723 67 67 LYS HA H 4.169 0.02 1 724 67 67 LYS HB2 H 1.781 0.02 2 725 67 67 LYS HB3 H 1.704 0.02 2 726 67 67 LYS HG2 H 1.415 0.02 2 727 67 67 LYS HG3 H 1.415 0.02 2 728 67 67 LYS HD2 H 1.610 0.02 2 729 67 67 LYS HD3 H 1.610 0.02 2 730 67 67 LYS HE2 H 2.932 0.02 2 731 67 67 LYS HE3 H 2.932 0.02 2 732 67 67 LYS C C 176.930 0.30 1 733 67 67 LYS CA C 56.580 0.30 1 734 67 67 LYS CB C 32.890 0.30 1 735 67 67 LYS CG C 24.980 0.30 1 736 67 67 LYS CD C 29.100 0.30 1 737 67 67 LYS CE C 41.950 0.30 1 738 67 67 LYS N N 121.460 0.30 1 739 68 68 GLN H H 8.282 0.02 1 740 68 68 GLN HA H 4.196 0.02 1 741 68 68 GLN HB2 H 2.036 0.02 2 742 68 68 GLN HB3 H 1.933 0.02 2 743 68 68 GLN HG2 H 2.315 0.02 2 744 68 68 GLN HG3 H 2.315 0.02 2 745 68 68 GLN C C 176.010 0.30 1 746 68 68 GLN CA C 56.150 0.30 1 747 68 68 GLN CB C 29.380 0.30 1 748 68 68 GLN CG C 33.860 0.30 1 749 68 68 GLN N N 121.668 0.30 1 750 69 69 ALA H H 8.180 0.02 1 751 69 69 ALA HA H 4.269 0.02 1 752 69 69 ALA HB H 1.329 0.02 1 753 69 69 ALA C C 177.650 0.30 1 754 69 69 ALA CA C 52.780 0.30 1 755 69 69 ALA CB C 19.290 0.30 1 756 69 69 ALA N N 125.391 0.30 1 757 70 70 ASP H H 8.245 0.02 1 758 70 70 ASP HA H 4.540 0.02 1 759 70 70 ASP HB2 H 2.673 0.02 2 760 70 70 ASP HB3 H 2.577 0.02 2 761 70 70 ASP C C 176.850 0.30 1 762 70 70 ASP CA C 54.530 0.30 1 763 70 70 ASP CB C 41.160 0.30 1 764 70 70 ASP N N 120.336 0.30 1 765 71 71 THR H H 8.034 0.02 1 766 71 71 THR HA H 4.303 0.02 1 767 71 71 THR HB H 4.303 0.02 1 768 71 71 THR HG2 H 1.191 0.02 1 769 71 71 THR C C 174.810 0.30 1 770 71 71 THR CA C 62.220 0.30 1 771 71 71 THR CB C 69.560 0.30 1 772 71 71 THR CG2 C 21.590 0.30 1 773 71 71 THR N N 114.522 0.30 1 774 72 72 ASN H H 8.416 0.02 1 775 72 72 ASN HA H 4.630 0.02 1 776 72 72 ASN HB2 H 2.794 0.02 2 777 72 72 ASN HB3 H 2.749 0.02 2 778 72 72 ASN C C 175.580 0.30 1 779 72 72 ASN CA C 53.750 0.30 1 780 72 72 ASN CB C 38.820 0.30 1 781 72 72 ASN N N 121.423 0.30 1 782 73 73 GLN H H 8.284 0.02 1 783 73 73 GLN HA H 4.281 0.02 1 784 73 73 GLN HB2 H 2.064 0.02 2 785 73 73 GLN HB3 H 1.919 0.02 2 786 73 73 GLN HG2 H 2.297 0.02 2 787 73 73 GLN HG3 H 2.297 0.02 2 788 73 73 GLN C C 176.440 0.30 1 789 73 73 GLN CA C 56.420 0.30 1 790 73 73 GLN CB C 29.390 0.30 1 791 73 73 GLN CG C 33.830 0.30 1 792 73 73 GLN N N 121.320 0.30 1 793 74 74 GLU H H 8.348 0.02 1 794 74 74 GLU HA H 4.144 0.02 1 795 74 74 GLU HB2 H 1.987 0.02 2 796 74 74 GLU HB3 H 1.914 0.02 2 797 74 74 GLU HG2 H 2.211 0.02 2 798 74 74 GLU HG3 H 2.211 0.02 2 799 74 74 GLU CA C 56.990 0.30 1 800 74 74 GLU CB C 29.840 0.30 1 801 74 74 GLU CG C 36.250 0.30 1 802 74 74 GLU N N 122.461 0.30 1 803 75 75 GLN H H 8.297 0.02 1 804 75 75 GLN HA H 4.194 0.02 1 805 75 75 GLN HB2 H 2.042 0.02 2 806 75 75 GLN HB3 H 1.919 0.02 2 807 75 75 GLN HG2 H 2.320 0.02 2 808 75 75 GLN HG3 H 2.320 0.02 2 809 75 75 GLN CA C 56.150 0.30 1 810 75 75 GLN CB C 29.220 0.30 1 811 75 75 GLN CG C 33.822 0.30 1 812 76 76 ALA H H 8.200 0.02 1 813 76 76 ALA HA H 4.209 0.02 1 814 76 76 ALA HB H 1.366 0.02 1 815 76 76 ALA C C 178.070 0.30 1 816 76 76 ALA CA C 52.890 0.30 1 817 76 76 ALA CB C 19.080 0.30 1 818 76 76 ALA N N 125.592 0.30 1 819 77 77 LYS H H 8.230 0.02 1 820 77 77 LYS HA H 4.260 0.02 1 821 77 77 LYS HB2 H 1.779 0.02 2 822 77 77 LYS HB3 H 1.710 0.02 2 823 77 77 LYS HG2 H 1.367 0.02 2 824 77 77 LYS HG3 H 1.367 0.02 2 825 77 77 LYS HD2 H 1.615 0.02 2 826 77 77 LYS HD3 H 1.615 0.02 2 827 77 77 LYS HE2 H 2.930 0.02 2 828 77 77 LYS HE3 H 2.930 0.02 2 829 77 77 LYS CA C 56.550 0.30 1 830 77 77 LYS CB C 32.950 0.30 1 831 77 77 LYS CG C 24.730 0.30 1 832 77 77 LYS CD C 29.100 0.30 1 833 77 77 LYS CE C 42.215 0.30 1 834 77 77 LYS N N 121.301 0.30 1 835 78 78 THR H H 8.078 0.02 1 836 78 78 THR HA H 4.238 0.02 1 837 78 78 THR HB H 4.210 0.02 1 838 78 78 THR HG2 H 1.148 0.02 1 839 78 78 THR C C 175.050 0.30 1 840 78 78 THR CA C 62.270 0.30 1 841 78 78 THR CB C 69.770 0.30 1 842 78 78 THR CG2 C 21.590 0.30 1 843 78 78 THR N N 115.894 0.30 1 844 79 79 GLU H H 8.452 0.02 1 845 79 79 GLU HA H 4.199 0.02 1 846 79 79 GLU HB2 H 1.981 0.02 2 847 79 79 GLU HB3 H 1.909 0.02 2 848 79 79 GLU HG2 H 2.220 0.02 2 849 79 79 GLU HG3 H 2.220 0.02 2 850 79 79 GLU C C 176.930 0.30 1 851 79 79 GLU CA C 57.240 0.30 1 852 79 79 GLU CB C 30.100 0.30 1 853 79 79 GLU CG C 36.180 0.30 1 854 79 79 GLU N N 123.412 0.30 1 855 80 80 ASP H H 8.281 0.02 1 856 80 80 ASP HA H 4.522 0.02 1 857 80 80 ASP HB2 H 2.587 0.02 2 858 80 80 ASP HB3 H 2.587 0.02 2 859 80 80 ASP C C 176.690 0.30 1 860 80 80 ASP CA C 55.090 0.30 1 861 80 80 ASP CB C 41.200 0.30 1 862 80 80 ASP N N 121.643 0.30 1 863 81 81 ALA H H 8.092 0.02 1 864 81 81 ALA HA H 4.224 0.02 1 865 81 81 ALA HB H 1.366 0.02 1 866 81 81 ALA C C 178.350 0.30 1 867 81 81 ALA CA C 52.984 0.30 1 868 81 81 ALA CB C 19.040 0.30 1 869 81 81 ALA N N 124.643 0.30 1 870 82 82 LYS H H 8.050 0.02 1 871 82 82 LYS HA H 4.213 0.02 1 872 82 82 LYS HB2 H 1.754 0.02 2 873 82 82 LYS HB3 H 1.754 0.02 2 874 82 82 LYS HG2 H 1.360 0.02 2 875 82 82 LYS HG3 H 1.360 0.02 2 876 82 82 LYS HD2 H 1.611 0.02 2 877 82 82 LYS HD3 H 1.611 0.02 2 878 82 82 LYS HE2 H 2.926 0.02 2 879 82 82 LYS HE3 H 2.926 0.02 2 880 82 82 LYS C C 176.910 0.30 1 881 82 82 LYS CA C 56.650 0.30 1 882 82 82 LYS CB C 32.720 0.30 1 883 82 82 LYS CG C 24.760 0.30 1 884 82 82 LYS CD C 29.060 0.30 1 885 82 82 LYS CE C 42.160 0.30 1 886 82 82 LYS N N 119.741 0.30 1 887 83 83 ARG H H 7.972 0.02 1 888 83 83 ARG HA H 4.147 0.02 1 889 83 83 ARG HB2 H 1.741 0.02 2 890 83 83 ARG HB3 H 1.701 0.02 2 891 83 83 ARG HG2 H 1.544 0.02 2 892 83 83 ARG HG3 H 1.478 0.02 2 893 83 83 ARG HD2 H 3.157 0.02 2 894 83 83 ARG HD3 H 3.157 0.02 2 895 83 83 ARG CA C 56.560 0.30 1 896 83 83 ARG CB C 30.610 0.30 1 897 83 83 ARG CG C 27.180 0.30 1 898 83 83 ARG CD C 43.320 0.30 1 899 83 83 ARG N N 121.628 0.30 1 900 84 84 HIS H H 8.219 0.02 1 901 84 84 HIS HA H 4.607 0.02 1 902 84 84 HIS HB2 H 3.209 0.02 2 903 84 84 HIS HB3 H 3.073 0.02 2 904 84 84 HIS CA C 56.040 0.30 1 905 84 84 HIS CB C 29.360 0.30 1 906 85 85 ASP H H 8.245 0.02 1 907 85 85 ASP HA H 4.539 0.02 1 908 85 85 ASP HB2 H 2.585 0.02 2 909 85 85 ASP HB3 H 2.556 0.02 2 910 85 85 ASP CA C 54.700 0.30 1 911 85 85 ASP CB C 41.230 0.30 1 912 85 85 ASP N N 122.330 0.30 1 913 86 86 LYS H H 8.093 0.02 1 914 86 86 LYS HA H 4.264 0.02 1 915 86 86 LYS HB2 H 1.851 0.02 2 916 86 86 LYS HB3 H 1.851 0.02 2 917 86 86 LYS HG2 H 1.370 0.02 2 918 86 86 LYS HG3 H 1.370 0.02 2 919 86 86 LYS HD2 H 1.618 0.02 2 920 86 86 LYS HD3 H 1.618 0.02 2 921 86 86 LYS HE2 H 2.929 0.02 2 922 86 86 LYS HE3 H 2.929 0.02 2 923 86 86 LYS CA C 56.540 0.30 1 924 86 86 LYS CB C 32.720 0.30 1 925 86 86 LYS CG C 24.700 0.30 1 926 86 86 LYS CD C 29.250 0.30 1 927 86 86 LYS CE C 42.200 0.30 1 928 86 86 LYS N N 121.869 0.30 1 929 87 87 GLU HA H 4.241 0.02 1 930 87 87 GLU HB2 H 1.975 0.02 2 931 87 87 GLU HB3 H 1.913 0.02 2 932 87 87 GLU HG2 H 2.220 0.02 2 933 87 87 GLU HG3 H 2.220 0.02 2 934 87 87 GLU CA C 56.770 0.30 1 935 87 87 GLU CB C 30.050 0.30 1 936 87 87 GLU CG C 36.310 0.30 1 937 88 88 GLN H H 8.281 0.02 1 938 88 88 GLN HA H 4.305 0.02 1 939 88 88 GLN HB2 H 1.985 0.02 2 940 88 88 GLN HB3 H 1.890 0.02 2 941 88 88 GLN HG2 H 2.280 0.02 2 942 88 88 GLN HG3 H 2.280 0.02 2 943 88 88 GLN C C 175.960 0.30 1 944 88 88 GLN CA C 55.830 0.30 1 945 88 88 GLN CB C 29.700 0.30 1 946 88 88 GLN CG C 33.860 0.30 1 947 88 88 GLN N N 121.880 0.30 1 948 89 89 VAL H H 8.107 0.02 1 949 89 89 VAL HA H 4.041 0.02 1 950 89 89 VAL HB H 2.020 0.02 1 951 89 89 VAL HG2 H 0.913 0.02 2 952 89 89 VAL C C 176.180 0.30 1 953 89 89 VAL CA C 62.560 0.30 1 954 89 89 VAL CB C 32.719 0.30 1 955 89 89 VAL CG2 C 21.072 0.30 2 956 89 89 VAL N N 122.542 0.30 1 957 90 90 LEU H H 8.218 0.02 1 958 90 90 LEU HA H 4.312 0.02 1 959 90 90 LEU HB2 H 1.550 0.02 2 960 90 90 LEU HB3 H 1.462 0.02 2 961 90 90 LEU HG H 1.500 0.02 1 962 90 90 LEU HD1 H 0.859 0.02 2 963 90 90 LEU HD2 H 0.803 0.02 2 964 90 90 LEU C C 175.910 0.30 1 965 90 90 LEU CA C 55.110 0.30 1 966 90 90 LEU CB C 42.270 0.30 1 967 90 90 LEU CG C 26.960 0.30 1 968 90 90 LEU CD2 C 23.706 0.30 2 969 90 90 LEU N N 126.462 0.30 1 970 91 91 GLU H H 8.211 0.02 1 971 91 91 GLU HA H 4.208 0.02 1 972 91 91 GLU HB2 H 2.004 0.02 2 973 91 91 GLU HB3 H 1.858 0.02 2 974 91 91 GLU HG2 H 2.211 0.02 2 975 91 91 GLU HG3 H 2.211 0.02 2 976 91 91 GLU C C 175.700 0.30 1 977 91 91 GLU CA C 56.460 0.30 1 978 91 91 GLU CB C 30.300 0.30 1 979 91 91 GLU CG C 36.140 0.30 1 980 91 91 GLU N N 122.105 0.30 1 stop_ save_