data_19714 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Transport protein A ; _BMRB_accession_number 19714 _BMRB_flat_file_name bmr19714.str _Entry_type original _Submission_date 2014-01-02 _Accession_date 2014-01-02 _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" 378 "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 A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Transport protein A' $TP_A 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_TP_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MCGMGGISIWQLLIIAVIVV LLFGTKKLGSIGSDLGASIK GFKKAMSDDEPKQDKTSQDA DFTAKTIADKQADTNQEQAK TEDAKRHDKEQVLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 CYS 3 3 GLY 4 4 MET 5 5 GLY 6 6 GLY 7 7 ILE 8 8 SER 9 9 ILE 10 10 TRP 11 11 GLN 12 12 LEU 13 13 LEU 14 14 ILE 15 15 ILE 16 16 ALA 17 17 VAL 18 18 ILE 19 19 VAL 20 20 VAL 21 21 LEU 22 22 LEU 23 23 PHE 24 24 GLY 25 25 THR 26 26 LYS 27 27 LYS 28 28 LEU 29 29 GLY 30 30 SER 31 31 ILE 32 32 GLY 33 33 SER 34 34 ASP 35 35 LEU 36 36 GLY 37 37 ALA 38 38 SER 39 39 ILE 40 40 LYS 41 41 GLY 42 42 PHE 43 43 LYS 44 44 LYS 45 45 ALA 46 46 MET 47 47 SER 48 48 ASP 49 49 ASP 50 50 GLU 51 51 PRO 52 52 LYS 53 53 GLN 54 54 ASP 55 55 LYS 56 56 THR 57 57 SER 58 58 GLN 59 59 ASP 60 60 ALA 61 61 ASP 62 62 PHE 63 63 THR 64 64 ALA 65 65 LYS 66 66 THR 67 67 ILE 68 68 ALA 69 69 ASP 70 70 LYS 71 71 GLN 72 72 ALA 73 73 ASP 74 74 THR 75 75 ASN 76 76 GLN 77 77 GLU 78 78 GLN 79 79 ALA 80 80 LYS 81 81 THR 82 82 GLU 83 83 ASP 84 84 ALA 85 85 LYS 86 86 ARG 87 87 HIS 88 88 ASP 89 89 LYS 90 90 GLU 91 91 GLN 92 92 VAL 93 93 LEU 94 94 GLU 95 95 HIS 96 96 HIS 97 97 HIS 98 98 HIS 99 99 HIS 100 100 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 19881 entity 97.00 97 100.00 100.00 2.85e-61 PDB 2MN6 "Solution Structure Of Dimeric Tata Of Twin-arginine Translocation System From E. Coli" 100.00 100 100.00 100.00 2.22e-64 PDB 2MN7 "Solution Structure Of Monomeric Tata Of Twin-arginine Translocation System From E. Coli" 97.00 97 100.00 100.00 2.85e-61 DBJ BAB38189 "Sec-independent protein translocase [Escherichia coli O157:H7 str. Sakai]" 89.00 89 100.00 100.00 1.85e-54 DBJ BAE77465 "TatABCE protein translocation system subunit [Escherichia coli str. K12 substr. W3110]" 89.00 89 100.00 100.00 1.85e-54 DBJ BAG79648 "Sec-independent protein translocase protein [Escherichia coli SE11]" 89.00 89 100.00 100.00 1.85e-54 DBJ BAI27909 "TatABCE protein translocation system subunit TatA [Escherichia coli O26:H11 str. 11368]" 89.00 89 100.00 100.00 1.85e-54 DBJ BAI33032 "TatABCE protein translocation system subunit TatA [Escherichia coli O103:H2 str. 12009]" 89.00 89 100.00 100.00 1.85e-54 EMBL CAA06724 "TatA protein [Escherichia coli]" 89.00 89 100.00 100.00 1.85e-54 EMBL CAP78301 "Sec-independent protein translocase protein tatA [Escherichia coli LF82]" 89.00 89 100.00 100.00 1.85e-54 EMBL CAQ34195 "tatA, subunit of TatABCE protein export complex [Escherichia coli BL21(DE3)]" 89.00 89 100.00 100.00 1.85e-54 EMBL CAR00812 "TatABCE protein translocation system subunit [Escherichia coli IAI1]" 89.00 89 100.00 100.00 1.85e-54 EMBL CAR05477 "TatABCE protein translocation system subunit [Escherichia coli S88]" 89.00 89 100.00 100.00 1.85e-54 GB AAA67633 "o261 [Escherichia coli str. K-12 substr. MG1655]" 71.00 261 100.00 100.00 3.99e-39 GB AAC19240 "MttA1 [Escherichia coli]" 89.00 103 100.00 100.00 4.05e-54 GB AAC76839 "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" 89.00 89 100.00 100.00 1.85e-54 GB AAG59032 "twin arginine translocation protein; sec-independent protein export [Escherichia coli O157:H7 str. EDL933]" 89.00 103 100.00 100.00 3.40e-54 GB AAN45349 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 89.00 103 100.00 100.00 4.05e-54 PIR D86071 "hypothetical protein tatA [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 89.00 103 100.00 100.00 3.40e-54 REF NP_312793 "twin arginine translocase A [Escherichia coli O157:H7 str. Sakai]" 89.00 89 100.00 100.00 1.85e-54 REF NP_418280 "TatABCE protein translocation system subunit [Escherichia coli str. K-12 substr. MG1655]" 89.00 89 100.00 100.00 1.85e-54 REF NP_709642 "twin-arginine translocation protein TatA [Shigella flexneri 2a str. 301]" 89.00 103 100.00 100.00 4.05e-54 REF WP_000508967 "MULTISPECIES: protein translocase TatA [Escherichia]" 89.00 89 98.88 98.88 9.77e-54 REF WP_001234791 "MULTISPECIES: protein translocase TatA [Shigella]" 89.00 103 100.00 100.00 4.05e-54 SP P69428 "RecName: Full=Sec-independent protein translocase protein TatA" 89.00 89 100.00 100.00 1.85e-54 SP P69429 "RecName: Full=Sec-independent protein translocase protein TatA" 89.00 89 100.00 100.00 1.85e-54 SP P69430 "RecName: Full=Sec-independent protein translocase protein TatA" 89.00 89 100.00 100.00 1.85e-54 SP P69431 "RecName: Full=Sec-independent protein translocase protein TatA" 89.00 89 100.00 100.00 1.85e-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 $TP_A '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 $TP_A '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 $TP_A 1 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' DPC 80 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TP_A 1 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' DPC 80 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' 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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.0 . 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 HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Transport protein A' _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 4 MET H H 8.264 0.020 1 2 1 4 MET HA H 4.442 0.020 1 3 1 4 MET HB2 H 2.101 0.020 2 4 1 4 MET HB3 H 2.017 0.020 2 5 1 4 MET HG2 H 2.553 0.020 2 6 1 4 MET HG3 H 2.484 0.020 2 7 1 4 MET HE H 2.005 0.020 1 8 1 4 MET C C 176.284 0.200 1 9 1 4 MET CA C 55.900 0.200 1 10 1 4 MET CB C 33.544 0.200 1 11 1 4 MET CG C 32.527 0.200 1 12 1 4 MET CE C 17.304 0.200 1 13 1 4 MET N N 119.975 0.200 1 14 2 5 GLY H H 8.520 0.020 1 15 2 5 GLY HA2 H 3.910 0.020 2 16 2 5 GLY HA3 H 3.910 0.020 2 17 2 5 GLY C C 174.289 0.200 1 18 2 5 GLY CA C 46.010 0.200 1 19 2 5 GLY N N 109.149 0.200 1 20 3 6 GLY H H 8.203 0.020 1 21 3 6 GLY HA2 H 3.939 0.020 2 22 3 6 GLY HA3 H 3.939 0.020 2 23 3 6 GLY C C 173.636 0.200 1 24 3 6 GLY CA C 45.276 0.200 1 25 3 6 GLY N N 108.201 0.200 1 26 4 7 ILE H H 7.751 0.020 1 27 4 7 ILE HA H 4.336 0.020 1 28 4 7 ILE HB H 1.827 0.020 1 29 4 7 ILE HG12 H 1.515 0.020 1 30 4 7 ILE HG13 H 1.187 0.020 1 31 4 7 ILE HG2 H 0.865 0.020 1 32 4 7 ILE HD1 H 0.761 0.020 1 33 4 7 ILE CA C 60.610 0.200 1 34 4 7 ILE CB C 39.100 0.200 1 35 4 7 ILE CG1 C 27.836 0.200 1 36 4 7 ILE CG2 C 17.490 0.200 1 37 4 7 ILE CD1 C 13.426 0.200 1 38 4 7 ILE N N 120.491 0.200 1 39 5 8 SER H H 8.135 0.020 1 40 5 8 SER HA H 4.724 0.020 1 41 5 8 SER HB2 H 4.133 0.020 2 42 5 8 SER HB3 H 3.880 0.020 2 43 5 8 SER C C 175.781 0.200 1 44 5 8 SER CA C 57.000 0.200 1 45 5 8 SER CB C 65.987 0.200 1 46 5 8 SER N N 120.574 0.200 1 47 6 9 ILE H H 8.946 0.020 1 48 6 9 ILE HA H 3.777 0.020 1 49 6 9 ILE HB H 1.730 0.020 1 50 6 9 ILE HG12 H 1.265 0.020 1 51 6 9 ILE HG13 H 1.069 0.020 1 52 6 9 ILE HG2 H 0.477 0.020 1 53 6 9 ILE HD1 H 0.750 0.020 1 54 6 9 ILE C C 176.286 0.200 1 55 6 9 ILE CA C 63.573 0.200 1 56 6 9 ILE CB C 37.312 0.200 1 57 6 9 ILE CG1 C 28.913 0.200 1 58 6 9 ILE CG2 C 17.344 0.200 1 59 6 9 ILE CD1 C 13.498 0.200 1 60 6 9 ILE N N 122.707 0.200 1 61 7 10 TRP H H 7.376 0.020 1 62 7 10 TRP HA H 4.378 0.020 1 63 7 10 TRP HB2 H 3.228 0.020 2 64 7 10 TRP HB3 H 3.228 0.020 2 65 7 10 TRP HD1 H 7.463 0.020 1 66 7 10 TRP HE1 H 10.623 0.020 1 67 7 10 TRP HZ2 H 7.466 0.020 1 68 7 10 TRP HZ3 H 6.816 0.020 1 69 7 10 TRP HH2 H 7.026 0.020 1 70 7 10 TRP C C 177.864 0.200 1 71 7 10 TRP CA C 59.324 0.200 1 72 7 10 TRP CB C 41.324 0.200 1 73 7 10 TRP CD1 C 127.973 0.200 1 74 7 10 TRP CZ2 C 114.895 0.200 1 75 7 10 TRP CH2 C 123.955 0.200 1 76 7 10 TRP N N 119.834 0.200 1 77 7 10 TRP NE1 N 131.081 0.200 1 78 8 11 GLN H H 7.302 0.020 1 79 8 11 GLN HA H 3.746 0.020 1 80 8 11 GLN HB2 H 2.283 0.020 2 81 8 11 GLN HB3 H 2.283 0.020 2 82 8 11 GLN HG2 H 1.786 0.020 2 83 8 11 GLN HG3 H 1.738 0.020 2 84 8 11 GLN HE21 H 6.790 0.020 2 85 8 11 GLN HE22 H 6.630 0.020 2 86 8 11 GLN C C 177.765 0.200 1 87 8 11 GLN CA C 59.425 0.200 1 88 8 11 GLN CB C 28.094 0.200 1 89 8 11 GLN CG C 34.190 0.200 1 90 8 11 GLN N N 117.431 0.200 1 91 8 11 GLN NE2 N 109.220 0.200 1 92 9 12 LEU H H 7.683 0.020 1 93 9 12 LEU HA H 3.927 0.020 1 94 9 12 LEU HB2 H 1.780 0.020 2 95 9 12 LEU HB3 H 1.545 0.020 2 96 9 12 LEU HG H 1.705 0.020 1 97 9 12 LEU HD1 H 0.817 0.020 2 98 9 12 LEU HD2 H 0.783 0.020 2 99 9 12 LEU C C 178.096 0.200 1 100 9 12 LEU CA C 58.073 0.200 1 101 9 12 LEU CB C 41.803 0.200 1 102 9 12 LEU CG C 26.866 0.200 1 103 9 12 LEU CD1 C 25.207 0.200 2 104 9 12 LEU CD2 C 24.164 0.200 1 105 9 12 LEU N N 118.220 0.200 1 106 10 13 LEU H H 8.182 0.020 1 107 10 13 LEU HA H 3.954 0.020 1 108 10 13 LEU HB2 H 1.841 0.020 2 109 10 13 LEU HB3 H 1.693 0.020 2 110 10 13 LEU HG H 1.730 0.020 1 111 10 13 LEU HD1 H 0.802 0.020 2 112 10 13 LEU HD2 H 0.825 0.020 2 113 10 13 LEU C C 177.983 0.200 1 114 10 13 LEU CA C 58.215 0.200 1 115 10 13 LEU CB C 41.770 0.200 1 116 10 13 LEU CG C 27.050 0.200 1 117 10 13 LEU CD1 C 25.161 0.200 1 118 10 13 LEU CD2 C 24.172 0.200 1 119 10 13 LEU N N 118.408 0.200 1 120 11 14 ILE H H 7.730 0.020 1 121 11 14 ILE HA H 3.616 0.020 1 122 11 14 ILE HB H 2.053 0.020 1 123 11 14 ILE HG12 H 1.896 0.020 1 124 11 14 ILE HG13 H 1.177 0.020 1 125 11 14 ILE HG2 H 0.906 0.020 1 126 11 14 ILE HD1 H 0.888 0.020 1 127 11 14 ILE C C 177.336 0.200 1 128 11 14 ILE CA C 65.215 0.200 1 129 11 14 ILE CB C 37.385 0.200 1 130 11 14 ILE CG1 C 29.490 0.200 1 131 11 14 ILE CG2 C 17.878 0.200 1 132 11 14 ILE CD1 C 13.232 0.200 1 133 11 14 ILE N N 117.868 0.200 1 134 12 15 ILE H H 7.805 0.020 1 135 12 15 ILE HA H 3.531 0.020 1 136 12 15 ILE HB H 2.009 0.020 1 137 12 15 ILE HG12 H 1.827 0.020 1 138 12 15 ILE HG13 H 1.032 0.020 1 139 12 15 ILE HG2 H 0.814 0.020 1 140 12 15 ILE HD1 H 0.775 0.020 1 141 12 15 ILE C C 176.931 0.200 1 142 12 15 ILE CA C 65.512 0.200 1 143 12 15 ILE CB C 37.502 0.200 1 144 12 15 ILE CG1 C 29.412 0.200 1 145 12 15 ILE CG2 C 17.427 0.200 1 146 12 15 ILE CD1 C 13.163 0.200 1 147 12 15 ILE N N 119.077 0.200 1 148 13 16 ALA H H 8.385 0.020 1 149 13 16 ALA HA H 3.827 0.020 1 150 13 16 ALA HB H 1.415 0.020 1 151 13 16 ALA C C 178.605 0.200 1 152 13 16 ALA CA C 55.913 0.200 1 153 13 16 ALA CB C 18.052 0.200 1 154 13 16 ALA N N 121.169 0.200 1 155 14 17 VAL H H 8.182 0.020 1 156 14 17 VAL HA H 3.428 0.020 1 157 14 17 VAL HB H 2.274 0.020 1 158 14 17 VAL HG1 H 0.868 0.020 2 159 14 17 VAL HG2 H 1.034 0.020 2 160 14 17 VAL C C 177.236 0.200 1 161 14 17 VAL CA C 67.304 0.200 1 162 14 17 VAL CB C 31.455 0.200 1 163 14 17 VAL CG1 C 21.679 0.200 1 164 14 17 VAL CG2 C 23.505 0.200 1 165 14 17 VAL N N 116.625 0.200 1 166 15 18 ILE H H 8.037 0.020 1 167 15 18 ILE HA H 3.511 0.020 1 168 15 18 ILE HB H 2.085 0.020 1 169 15 18 ILE HG12 H 1.885 0.020 9 170 15 18 ILE HG13 H 1.004 0.020 9 171 15 18 ILE HG2 H 0.822 0.020 1 172 15 18 ILE HD1 H 0.762 0.020 1 173 15 18 ILE C C 177.451 0.200 1 174 15 18 ILE CA C 66.103 0.200 1 175 15 18 ILE CB C 37.364 0.200 1 176 15 18 ILE CG1 C 29.363 0.200 1 177 15 18 ILE CG2 C 17.414 0.200 1 178 15 18 ILE CD1 C 13.542 0.200 1 179 15 18 ILE N N 119.622 0.200 1 180 16 19 VAL H H 8.484 0.020 1 181 16 19 VAL HA H 3.597 0.020 1 182 16 19 VAL HB H 2.312 0.020 1 183 16 19 VAL HG1 H 0.956 0.020 2 184 16 19 VAL HG2 H 1.061 0.020 2 185 16 19 VAL C C 178.033 0.200 1 186 16 19 VAL CA C 67.791 0.200 1 187 16 19 VAL CB C 31.323 0.200 1 188 16 19 VAL CG1 C 22.157 0.200 1 189 16 19 VAL CG2 C 23.520 0.200 1 190 16 19 VAL N N 118.534 0.200 1 191 17 20 VAL H H 8.325 0.020 1 192 17 20 VAL HA H 3.602 0.020 1 193 17 20 VAL HB H 2.212 0.020 1 194 17 20 VAL HG1 H 0.914 0.020 2 195 17 20 VAL HG2 H 1.031 0.020 2 196 17 20 VAL C C 178.276 0.200 1 197 17 20 VAL CA C 67.285 0.200 1 198 17 20 VAL CB C 31.187 0.200 1 199 17 20 VAL CG1 C 22.157 0.200 1 200 17 20 VAL CG2 C 23.645 0.200 1 201 17 20 VAL N N 120.001 0.200 1 202 18 21 LEU H H 8.384 0.020 1 203 18 21 LEU HA H 4.012 0.020 1 204 18 21 LEU HB2 H 1.977 0.020 2 205 18 21 LEU HB3 H 1.391 0.020 2 206 18 21 LEU HG H 1.913 0.020 1 207 18 21 LEU HD1 H 0.792 0.020 2 208 18 21 LEU HD2 H 0.815 0.020 2 209 18 21 LEU C C 178.601 0.200 1 210 18 21 LEU CA C 58.130 0.200 1 211 18 21 LEU CB C 42.045 0.200 1 212 18 21 LEU CG C 26.892 0.200 1 213 18 21 LEU CD1 C 26.129 0.200 1 214 18 21 LEU CD2 C 23.461 0.200 1 215 18 21 LEU N N 120.178 0.200 1 216 19 22 LEU H H 8.238 0.020 1 217 19 22 LEU HA H 4.018 0.020 1 218 19 22 LEU HB2 H 1.614 0.020 2 219 19 22 LEU HB3 H 0.865 0.020 2 220 19 22 LEU HG H 1.641 0.020 1 221 19 22 LEU HD1 H 0.710 0.020 2 222 19 22 LEU HD2 H 0.664 0.020 2 223 19 22 LEU C C 178.292 0.200 1 224 19 22 LEU CA C 57.831 0.200 1 225 19 22 LEU CB C 42.747 0.200 1 226 19 22 LEU CG C 26.899 0.200 1 227 19 22 LEU CD1 C 25.721 0.200 1 228 19 22 LEU CD2 C 23.628 0.200 1 229 19 22 LEU N N 117.201 0.200 1 230 20 23 PHE H H 8.367 0.020 1 231 20 23 PHE HA H 4.593 0.020 1 232 20 23 PHE HB2 H 2.989 0.020 2 233 20 23 PHE HB3 H 3.173 0.020 2 234 20 23 PHE HD1 H 7.411 0.020 3 235 20 23 PHE HE1 H 7.203 0.020 1 236 20 23 PHE HZ H 7.121 0.020 1 237 20 23 PHE C C 177.688 0.200 1 238 20 23 PHE CA C 59.633 0.200 1 239 20 23 PHE CB C 40.360 0.200 1 240 20 23 PHE CD1 C 132.368 0.200 3 241 20 23 PHE CE1 C 130.841 0.200 3 242 20 23 PHE CZ C 129.130 0.200 1 243 20 23 PHE N N 115.062 0.200 1 244 21 24 GLY H H 8.524 0.020 1 245 21 24 GLY HA2 H 4.178 0.020 2 246 21 24 GLY HA3 H 4.090 0.020 2 247 21 24 GLY C C 173.898 0.200 1 248 21 24 GLY CA C 45.684 0.200 1 249 21 24 GLY N N 109.299 0.200 1 250 22 25 THR H H 8.315 0.020 1 251 22 25 THR HA H 4.080 0.020 1 252 22 25 THR HB H 4.265 0.020 1 253 22 25 THR HG2 H 1.265 0.020 1 254 22 25 THR CA C 64.462 0.200 1 255 22 25 THR CB C 69.150 0.200 1 256 22 25 THR CG2 C 22.670 0.200 1 257 22 25 THR N N 110.876 0.200 1 258 23 26 LYS H H 8.165 0.020 1 259 23 26 LYS HA H 4.169 0.020 1 260 23 26 LYS HB2 H 1.899 0.020 2 261 23 26 LYS HB3 H 1.899 0.020 2 262 23 26 LYS HG2 H 1.460 0.020 2 263 23 26 LYS HG3 H 1.460 0.020 2 264 23 26 LYS HD2 H 1.691 0.020 2 265 23 26 LYS HD3 H 1.691 0.020 2 266 23 26 LYS HE2 H 2.974 0.020 2 267 23 26 LYS HE3 H 2.974 0.020 2 268 23 26 LYS C C 178.679 0.200 1 269 23 26 LYS CA C 58.617 0.200 1 270 23 26 LYS CB C 31.950 0.200 1 271 23 26 LYS CG C 24.970 0.200 1 272 23 26 LYS CD C 29.100 0.200 1 273 23 26 LYS CE C 42.160 0.200 1 274 23 26 LYS N N 121.733 0.200 1 275 24 27 LYS H H 8.177 0.020 1 276 24 27 LYS HA H 4.246 0.020 1 277 24 27 LYS HB2 H 1.813 0.020 2 278 24 27 LYS HB3 H 1.813 0.020 2 279 24 27 LYS HG2 H 1.424 0.020 2 280 24 27 LYS HG3 H 1.424 0.020 2 281 24 27 LYS HD2 H 1.701 0.020 2 282 24 27 LYS HD3 H 1.701 0.020 2 283 24 27 LYS HE2 H 2.882 0.020 2 284 24 27 LYS HE3 H 2.882 0.020 2 285 24 27 LYS C C 177.769 0.200 1 286 24 27 LYS CA C 57.026 0.200 1 287 24 27 LYS CB C 32.375 0.200 1 288 24 27 LYS CG C 24.980 0.200 1 289 24 27 LYS CD C 28.569 0.200 1 290 24 27 LYS CE C 42.138 0.200 1 291 24 27 LYS N N 119.113 0.200 1 292 25 28 LEU H H 7.738 0.020 1 293 25 28 LEU HA H 4.105 0.020 1 294 25 28 LEU HB2 H 1.711 0.020 2 295 25 28 LEU HB3 H 1.549 0.020 2 296 25 28 LEU HG H 1.745 0.020 1 297 25 28 LEU HD1 H 0.866 0.020 2 298 25 28 LEU HD2 H 0.784 0.020 2 299 25 28 LEU C C 177.853 0.200 1 300 25 28 LEU CA C 56.799 0.200 1 301 25 28 LEU CB C 41.861 0.200 1 302 25 28 LEU CG C 27.139 0.200 1 303 25 28 LEU CD1 C 25.658 0.200 2 304 25 28 LEU CD2 C 23.881 0.200 1 305 25 28 LEU N N 118.710 0.200 1 306 26 29 GLY H H 8.185 0.020 1 307 26 29 GLY HA2 H 3.835 0.020 2 308 26 29 GLY C C 175.107 0.200 1 309 26 29 GLY CA C 46.626 0.200 1 310 26 29 GLY N N 105.786 0.200 1 311 27 30 SER H H 8.002 0.020 1 312 27 30 SER HA H 4.429 0.020 1 313 27 30 SER HB2 H 3.943 0.020 2 314 27 30 SER HB3 H 3.943 0.020 2 315 27 30 SER C C 175.580 0.200 1 316 27 30 SER CA C 59.859 0.200 1 317 27 30 SER CB C 63.588 0.200 1 318 27 30 SER N N 116.647 0.200 1 319 28 31 ILE H H 7.827 0.020 1 320 28 31 ILE HA H 4.051 0.020 1 321 28 31 ILE HB H 1.950 0.020 1 322 28 31 ILE HG12 H 1.608 0.020 1 323 28 31 ILE HG13 H 1.220 0.020 1 324 28 31 ILE HG2 H 0.905 0.020 1 325 28 31 ILE HD1 H 0.817 0.020 1 326 28 31 ILE C C 176.862 0.200 1 327 28 31 ILE CA C 63.136 0.200 1 328 28 31 ILE CB C 38.311 0.200 1 329 28 31 ILE CG1 C 28.155 0.200 1 330 28 31 ILE CG2 C 17.856 0.200 1 331 28 31 ILE CD1 C 13.830 0.200 1 332 28 31 ILE N N 121.380 0.200 1 333 29 32 GLY H H 8.324 0.020 1 334 29 32 GLY HA2 H 3.830 0.020 2 335 29 32 GLY HA3 H 3.830 0.020 2 336 29 32 GLY C C 174.553 0.200 1 337 29 32 GLY CA C 46.515 0.200 1 338 29 32 GLY N N 108.611 0.200 1 339 30 33 SER H H 8.007 0.020 1 340 30 33 SER HA H 4.286 0.020 1 341 30 33 SER HB2 H 3.930 0.020 2 342 30 33 SER HB3 H 3.930 0.020 2 343 30 33 SER C C 175.646 0.200 1 344 30 33 SER CA C 60.592 0.200 1 345 30 33 SER CB C 63.449 0.200 1 346 30 33 SER N N 115.814 0.200 1 347 31 34 ASP H H 8.215 0.020 1 348 31 34 ASP HA H 4.613 0.020 1 349 31 34 ASP HB2 H 2.663 0.020 2 350 31 34 ASP HB3 H 2.727 0.020 2 351 31 34 ASP C C 177.612 0.200 1 352 31 34 ASP CA C 55.138 0.200 1 353 31 34 ASP CB C 40.847 0.200 1 354 31 34 ASP N N 122.484 0.200 1 355 32 35 LEU H H 8.367 0.020 1 356 32 35 LEU HA H 4.146 0.020 1 357 32 35 LEU HB2 H 1.789 0.020 2 358 32 35 LEU HB3 H 1.609 0.020 2 359 32 35 LEU HG H 1.755 0.020 1 360 32 35 LEU HD1 H 0.902 0.020 2 361 32 35 LEU HD2 H 0.867 0.020 2 362 32 35 LEU C C 178.626 0.200 1 363 32 35 LEU CA C 57.452 0.200 1 364 32 35 LEU CB C 42.282 0.200 1 365 32 35 LEU CG C 27.151 0.200 1 366 32 35 LEU CD1 C 25.151 0.200 1 367 32 35 LEU CD2 C 24.432 0.200 1 368 32 35 LEU N N 123.008 0.200 1 369 33 36 GLY H H 8.529 0.020 1 370 33 36 GLY HA2 H 3.974 0.020 2 371 33 36 GLY HA3 H 3.686 0.020 2 372 33 36 GLY C C 175.581 0.200 1 373 33 36 GLY CA C 47.247 0.200 1 374 33 36 GLY N N 107.193 0.200 1 375 34 37 ALA H H 8.012 0.020 1 376 34 37 ALA HA H 4.168 0.020 1 377 34 37 ALA HB H 1.458 0.020 1 378 34 37 ALA C C 180.146 0.200 1 379 34 37 ALA CA C 54.443 0.200 1 380 34 37 ALA CB C 18.672 0.200 1 381 34 37 ALA N N 123.643 0.200 1 382 35 38 SER H H 8.008 0.020 1 383 35 38 SER HA H 4.348 0.020 1 384 35 38 SER HB2 H 3.825 0.020 2 385 35 38 SER HB3 H 4.036 0.020 2 386 35 38 SER C C 175.702 0.200 1 387 35 38 SER CA C 61.336 0.200 1 388 35 38 SER CB C 63.445 0.200 1 389 35 38 SER N N 115.793 0.200 1 390 36 39 ILE H H 8.176 0.020 1 391 36 39 ILE HA H 3.855 0.020 1 392 36 39 ILE HB H 1.992 0.020 1 393 36 39 ILE HG12 H 1.701 0.020 9 394 36 39 ILE HG13 H 1.166 0.020 1 395 36 39 ILE HG2 H 0.935 0.020 1 396 36 39 ILE HD1 H 0.838 0.020 1 397 36 39 ILE C C 177.238 0.200 1 398 36 39 ILE CA C 64.379 0.200 1 399 36 39 ILE CB C 37.841 0.200 1 400 36 39 ILE CG1 C 28.920 0.200 1 401 36 39 ILE CG2 C 17.852 0.200 1 402 36 39 ILE CD1 C 13.493 0.200 1 403 36 39 ILE N N 121.860 0.200 1 404 37 40 LYS H H 8.043 0.020 1 405 37 40 LYS HA H 3.998 0.020 1 406 37 40 LYS HB2 H 1.870 0.020 2 407 37 40 LYS HB3 H 1.870 0.020 2 408 37 40 LYS HG2 H 1.430 0.020 2 409 37 40 LYS HG3 H 1.567 0.020 2 410 37 40 LYS HD2 H 1.688 0.020 2 411 37 40 LYS HD3 H 1.688 0.020 2 412 37 40 LYS HE2 H 2.938 0.020 2 413 37 40 LYS HE3 H 2.938 0.020 2 414 37 40 LYS C C 178.860 0.200 1 415 37 40 LYS CA C 59.559 0.200 1 416 37 40 LYS CB C 32.374 0.200 1 417 37 40 LYS CG C 25.272 0.200 1 418 37 40 LYS CD C 29.290 0.200 1 419 37 40 LYS CE C 42.155 0.200 1 420 37 40 LYS N N 120.804 0.200 1 421 38 41 GLY H H 8.151 0.020 1 422 38 41 GLY HA2 H 3.904 0.020 2 423 38 41 GLY HA3 H 3.904 0.020 2 424 38 41 GLY C C 175.794 0.200 1 425 38 41 GLY CA C 46.519 0.200 1 426 38 41 GLY N N 107.461 0.200 1 427 39 42 PHE H H 8.079 0.020 1 428 39 42 PHE HA H 4.383 0.020 1 429 39 42 PHE HB2 H 3.188 0.020 2 430 39 42 PHE HB3 H 3.188 0.020 2 431 39 42 PHE HD1 H 7.189 0.020 3 432 39 42 PHE HD2 H 7.185 0.020 3 433 39 42 PHE HE1 H 7.219 0.020 1 434 39 42 PHE HZ H 7.147 0.020 1 435 39 42 PHE C C 176.506 0.200 1 436 39 42 PHE CA C 60.157 0.200 1 437 39 42 PHE CB C 39.341 0.200 1 438 39 42 PHE CD1 C 131.269 0.200 3 439 39 42 PHE CD2 C 131.922 0.200 3 440 39 42 PHE CE1 C 131.464 0.200 3 441 39 42 PHE CZ C 129.360 0.200 1 442 39 42 PHE N N 122.656 0.200 1 443 40 43 LYS H H 8.195 0.020 1 444 40 43 LYS HA H 3.925 0.020 1 445 40 43 LYS HB2 H 1.928 0.020 2 446 40 43 LYS HB3 H 1.839 0.020 2 447 40 43 LYS HG2 H 1.552 0.020 2 448 40 43 LYS HG3 H 1.407 0.020 2 449 40 43 LYS HD2 H 1.681 0.020 2 450 40 43 LYS HD3 H 1.681 0.020 2 451 40 43 LYS HE2 H 2.926 0.020 2 452 40 43 LYS HE3 H 2.926 0.020 2 453 40 43 LYS C C 178.275 0.200 1 454 40 43 LYS CA C 58.940 0.200 1 455 40 43 LYS CB C 32.523 0.200 1 456 40 43 LYS CG C 25.400 0.200 1 457 40 43 LYS CD C 29.590 0.200 1 458 40 43 LYS CE C 41.990 0.200 1 459 40 43 LYS N N 119.571 0.200 1 460 41 44 LYS H H 7.997 0.020 1 461 41 44 LYS HA H 4.109 0.020 1 462 41 44 LYS HB2 H 1.873 0.020 2 463 41 44 LYS HB3 H 1.873 0.020 2 464 41 44 LYS HG2 H 1.511 0.020 2 465 41 44 LYS HG3 H 1.455 0.020 2 466 41 44 LYS HD2 H 1.680 0.020 2 467 41 44 LYS HD3 H 1.680 0.020 2 468 41 44 LYS HE2 H 2.976 0.020 2 469 41 44 LYS HE3 H 2.976 0.020 2 470 41 44 LYS C C 177.643 0.200 1 471 41 44 LYS CA C 58.105 0.200 1 472 41 44 LYS CB C 32.604 0.200 1 473 41 44 LYS CG C 24.807 0.200 1 474 41 44 LYS CD C 29.100 0.200 1 475 41 44 LYS CE C 42.100 0.200 1 476 41 44 LYS N N 120.741 0.200 1 477 42 45 ALA H H 7.890 0.020 1 478 42 45 ALA HA H 4.210 0.020 1 479 42 45 ALA HB H 1.429 0.020 1 480 42 45 ALA C C 178.279 0.200 1 481 42 45 ALA CA C 53.560 0.200 1 482 42 45 ALA CB C 18.864 0.200 1 483 42 45 ALA N N 122.597 0.200 1 484 43 46 MET H H 7.739 0.020 1 485 43 46 MET HA H 4.415 0.020 1 486 43 46 MET HB2 H 2.057 0.020 2 487 43 46 MET HB3 H 1.955 0.020 2 488 43 46 MET HG2 H 2.421 0.020 2 489 43 46 MET HG3 H 2.345 0.020 2 490 43 46 MET HE H 1.993 0.020 1 491 43 46 MET C C 176.199 0.200 1 492 43 46 MET CA C 55.542 0.200 1 493 43 46 MET CB C 33.280 0.200 1 494 43 46 MET CG C 32.475 0.200 1 495 43 46 MET CE C 17.363 0.200 1 496 43 46 MET N N 115.813 0.200 1 497 44 47 SER H H 7.807 0.020 1 498 44 47 SER HA H 4.463 0.020 1 499 44 47 SER HB2 H 3.873 0.020 2 500 44 47 SER HB3 H 3.873 0.020 2 501 44 47 SER C C 173.950 0.200 1 502 44 47 SER CA C 58.536 0.200 1 503 44 47 SER CB C 64.380 0.200 1 504 44 47 SER N N 115.238 0.200 1 505 45 48 ASP H H 8.285 0.020 1 506 45 48 ASP HA H 4.568 0.020 1 507 45 48 ASP HB2 H 2.692 0.020 2 508 45 48 ASP HB3 H 2.590 0.020 2 509 45 48 ASP C C 175.990 0.200 1 510 45 48 ASP CA C 54.264 0.200 1 511 45 48 ASP CB C 41.410 0.200 1 512 45 48 ASP N N 123.255 0.200 1 513 46 49 ASP H H 8.231 0.020 1 514 46 49 ASP HA H 4.534 0.020 1 515 46 49 ASP HB2 H 2.619 0.020 2 516 46 49 ASP HB3 H 2.544 0.020 2 517 46 49 ASP C C 176.060 0.200 1 518 46 49 ASP CA C 54.250 0.200 1 519 46 49 ASP CB C 41.500 0.200 1 520 46 49 ASP N N 121.477 0.200 1 521 47 50 GLU H H 8.155 0.020 1 522 47 50 GLU HA H 4.528 0.020 1 523 47 50 GLU HB2 H 1.991 0.020 2 524 47 50 GLU HB3 H 1.896 0.020 2 525 47 50 GLU HG2 H 2.228 0.020 2 526 47 50 GLU HG3 H 2.262 0.020 2 527 47 50 GLU CA C 54.651 0.200 1 528 47 50 GLU CB C 29.997 0.200 1 529 47 50 GLU CG C 36.072 0.200 1 530 47 50 GLU N N 123.078 0.200 1 531 48 51 PRO HA H 4.389 0.020 1 532 48 51 PRO HB2 H 2.260 0.020 2 533 48 51 PRO HB3 H 1.852 0.020 2 534 48 51 PRO HG2 H 2.015 0.020 2 535 48 51 PRO HG3 H 1.980 0.020 2 536 48 51 PRO HD2 H 3.790 0.020 2 537 48 51 PRO HD3 H 3.645 0.020 2 538 48 51 PRO C C 176.940 0.200 1 539 48 51 PRO CA C 63.224 0.200 1 540 48 51 PRO CB C 32.073 0.200 1 541 48 51 PRO CG C 27.450 0.200 1 542 48 51 PRO CD C 50.712 0.200 1 543 49 52 LYS H H 8.373 0.020 1 544 49 52 LYS HA H 4.255 0.020 1 545 49 52 LYS HB2 H 1.755 0.020 2 546 49 52 LYS HB3 H 1.671 0.020 2 547 49 52 LYS HG2 H 1.389 0.020 2 548 49 52 LYS HG3 H 1.389 0.020 2 549 49 52 LYS HD2 H 1.602 0.020 2 550 49 52 LYS HD3 H 1.602 0.020 2 551 49 52 LYS HE2 H 2.925 0.020 2 552 49 52 LYS HE3 H 2.925 0.020 2 553 49 52 LYS C C 176.830 0.200 1 554 49 52 LYS CA C 56.362 0.200 1 555 49 52 LYS CB C 32.860 0.200 1 556 49 52 LYS CG C 24.680 0.200 1 557 49 52 LYS CD C 29.080 0.200 1 558 49 52 LYS CE C 42.250 0.200 1 559 49 52 LYS N N 122.672 0.200 1 560 50 53 GLN H H 8.363 0.020 1 561 50 53 GLN HA H 4.294 0.020 1 562 50 53 GLN HB2 H 1.992 0.020 2 563 50 53 GLN HB3 H 1.870 0.020 2 564 50 53 GLN HG2 H 2.276 0.020 2 565 50 53 GLN HG3 H 2.276 0.020 2 566 50 53 GLN HE21 H 7.487 0.020 2 567 50 53 GLN HE22 H 6.784 0.020 2 568 50 53 GLN C C 175.590 0.200 1 569 50 53 GLN CA C 55.810 0.200 1 570 50 53 GLN CB C 29.590 0.200 1 571 50 53 GLN CG C 33.860 0.200 1 572 50 53 GLN N N 122.296 0.200 1 573 50 53 GLN NE2 N 113.350 0.200 1 574 51 54 ASP H H 8.375 0.020 1 575 51 54 ASP HA H 4.519 0.020 1 576 51 54 ASP HB2 H 2.630 0.020 2 577 51 54 ASP HB3 H 2.527 0.020 2 578 51 54 ASP C C 176.360 0.200 1 579 51 54 ASP CA C 54.330 0.200 1 580 51 54 ASP CB C 41.280 0.200 1 581 51 54 ASP N N 122.524 0.200 1 582 52 55 LYS H H 8.305 0.020 1 583 52 55 LYS HA H 4.323 0.020 1 584 52 55 LYS HB2 H 1.806 0.020 2 585 52 55 LYS HB3 H 1.688 0.020 2 586 52 55 LYS HG2 H 1.370 0.020 2 587 52 55 LYS HG3 H 1.370 0.020 2 588 52 55 LYS HD2 H 1.597 0.020 2 589 52 55 LYS HD3 H 1.597 0.020 2 590 52 55 LYS HE2 H 2.918 0.020 2 591 52 55 LYS HE3 H 2.918 0.020 2 592 52 55 LYS C C 177.060 0.200 1 593 52 55 LYS CA C 56.390 0.200 1 594 52 55 LYS CB C 32.840 0.200 1 595 52 55 LYS CG C 24.730 0.200 1 596 52 55 LYS CD C 28.810 0.200 1 597 52 55 LYS CE C 42.150 0.200 1 598 52 55 LYS N N 122.679 0.200 1 599 53 56 THR H H 8.230 0.020 1 600 53 56 THR HA H 4.260 0.020 1 601 53 56 THR HB H 4.184 0.020 1 602 53 56 THR HG2 H 1.136 0.020 1 603 53 56 THR C C 175.040 0.200 1 604 53 56 THR CA C 62.480 0.200 1 605 53 56 THR CB C 69.830 0.200 1 606 53 56 THR CG2 C 21.550 0.200 1 607 53 56 THR N N 115.365 0.200 1 608 54 57 SER H H 8.212 0.020 1 609 54 57 SER HA H 4.409 0.020 1 610 54 57 SER HB2 H 3.849 0.020 2 611 54 57 SER HB3 H 3.777 0.020 2 612 54 57 SER C C 174.710 0.200 1 613 54 57 SER CA C 58.660 0.200 1 614 54 57 SER CB C 63.770 0.200 1 615 54 57 SER N N 118.458 0.200 1 616 55 58 GLN H H 8.296 0.020 1 617 55 58 GLN HA H 4.247 0.020 1 618 55 58 GLN HB2 H 2.040 0.020 2 619 55 58 GLN HB3 H 1.887 0.020 2 620 55 58 GLN HG2 H 2.255 0.020 2 621 55 58 GLN HG3 H 2.255 0.020 2 622 55 58 GLN C C 175.910 0.200 1 623 55 58 GLN CA C 56.230 0.200 1 624 55 58 GLN CB C 29.420 0.200 1 625 55 58 GLN CG C 33.870 0.200 1 626 55 58 GLN N N 122.660 0.200 1 627 56 59 ASP H H 8.219 0.020 1 628 56 59 ASP HA H 4.524 0.020 1 629 56 59 ASP HB2 H 2.534 0.020 2 630 56 59 ASP HB3 H 2.534 0.020 2 631 56 59 ASP C C 176.320 0.200 1 632 56 59 ASP CA C 54.630 0.200 1 633 56 59 ASP CB C 40.960 0.200 1 634 56 59 ASP N N 121.970 0.200 1 635 57 60 ALA H H 8.104 0.020 1 636 57 60 ALA HA H 4.203 0.020 1 637 57 60 ALA HB H 1.263 0.020 1 638 57 60 ALA C C 177.580 0.200 1 639 57 60 ALA CA C 53.010 0.200 1 640 57 60 ALA CB C 19.090 0.200 1 641 57 60 ALA N N 124.711 0.200 1 642 58 61 ASP H H 8.127 0.020 1 643 58 61 ASP HA H 4.533 0.020 1 644 58 61 ASP HB2 H 2.573 0.020 2 645 58 61 ASP HB3 H 2.491 0.020 2 646 58 61 ASP C C 176.550 0.200 1 647 58 61 ASP CA C 54.290 0.200 1 648 58 61 ASP CB C 41.040 0.200 1 649 58 61 ASP N N 119.512 0.200 1 650 59 62 PHE H H 8.084 0.020 1 651 59 62 PHE HA H 4.550 0.020 1 652 59 62 PHE HB2 H 3.169 0.020 2 653 59 62 PHE HB3 H 3.080 0.020 2 654 59 62 PHE HD1 H 7.230 0.020 1 655 59 62 PHE C C 176.470 0.200 1 656 59 62 PHE CA C 58.430 0.200 1 657 59 62 PHE CB C 39.310 0.200 1 658 59 62 PHE N N 121.824 0.200 1 659 60 63 THR H H 8.015 0.020 1 660 60 63 THR HA H 4.146 0.020 1 661 60 63 THR HB H 4.151 0.020 1 662 60 63 THR HG2 H 1.157 0.020 1 663 60 63 THR C C 174.460 0.200 1 664 60 63 THR CA C 62.780 0.200 1 665 60 63 THR CB C 69.776 0.200 1 666 60 63 THR CG2 C 21.590 0.200 1 667 60 63 THR N N 116.191 0.200 1 668 61 64 ALA H H 8.046 0.020 1 669 61 64 ALA HA H 4.139 0.020 1 670 61 64 ALA HB H 1.371 0.020 1 671 61 64 ALA C C 178.030 0.200 1 672 61 64 ALA CA C 53.010 0.200 1 673 61 64 ALA CB C 18.970 0.200 1 674 61 64 ALA N N 126.467 0.200 1 675 62 65 LYS H H 8.081 0.020 1 676 62 65 LYS HA H 4.257 0.020 1 677 62 65 LYS HB2 H 1.767 0.020 2 678 62 65 LYS HB3 H 1.700 0.020 2 679 62 65 LYS HG2 H 1.392 0.020 2 680 62 65 LYS HG3 H 1.392 0.020 2 681 62 65 LYS HD2 H 1.597 0.020 2 682 62 65 LYS HD3 H 1.597 0.020 2 683 62 65 LYS HE2 H 2.922 0.020 2 684 62 65 LYS HE3 H 2.922 0.020 2 685 62 65 LYS C C 177.160 0.200 1 686 62 65 LYS CA C 56.620 0.200 1 687 62 65 LYS CB C 33.010 0.200 1 688 62 65 LYS CG C 24.770 0.200 1 689 62 65 LYS CD C 29.040 0.200 1 690 62 65 LYS CE C 42.200 0.200 1 691 62 65 LYS N N 120.805 0.200 1 692 63 66 THR H H 8.055 0.020 1 693 63 66 THR HA H 4.273 0.020 1 694 63 66 THR HB H 4.146 0.020 1 695 63 66 THR HG2 H 1.152 0.020 1 696 63 66 THR C C 174.880 0.200 1 697 63 66 THR CA C 62.224 0.200 1 698 63 66 THR CB C 69.780 0.200 1 699 63 66 THR CG2 C 21.550 0.200 1 700 63 66 THR N N 115.956 0.200 1 701 64 67 ILE H H 8.036 0.020 1 702 64 67 ILE HA H 4.092 0.020 1 703 64 67 ILE HB H 1.838 0.020 1 704 64 67 ILE HG12 H 1.444 0.020 9 705 64 67 ILE HG13 H 1.158 0.020 9 706 64 67 ILE HG2 H 0.833 0.020 1 707 64 67 ILE HD1 H 0.870 0.020 1 708 64 67 ILE C C 176.240 0.200 1 709 64 67 ILE CA C 61.570 0.200 1 710 64 67 ILE CB C 38.570 0.200 1 711 64 67 ILE CG1 C 27.460 0.200 1 712 64 67 ILE CG2 C 17.420 0.200 1 713 64 67 ILE CD1 C 12.940 0.200 1 714 64 67 ILE N N 123.467 0.200 1 715 65 68 ALA H H 8.169 0.020 1 716 65 68 ALA HA H 4.201 0.020 1 717 65 68 ALA HB H 1.356 0.020 1 718 65 68 ALA C C 177.830 0.200 1 719 65 68 ALA CA C 52.840 0.200 1 720 65 68 ALA CB C 19.270 0.200 1 721 65 68 ALA N N 127.935 0.200 1 722 66 69 ASP H H 8.145 0.020 1 723 66 69 ASP HA H 4.463 0.020 1 724 66 69 ASP HB2 H 2.580 0.020 2 725 66 69 ASP HB3 H 2.580 0.020 2 726 66 69 ASP C C 176.470 0.200 1 727 66 69 ASP CA C 54.610 0.200 1 728 66 69 ASP CB C 41.180 0.200 1 729 66 69 ASP N N 120.412 0.200 1 730 67 70 LYS H H 8.160 0.020 1 731 67 70 LYS HA H 4.161 0.020 1 732 67 70 LYS HB2 H 1.773 0.020 2 733 67 70 LYS HB3 H 1.696 0.020 2 734 67 70 LYS HG2 H 1.407 0.020 2 735 67 70 LYS HG3 H 1.407 0.020 2 736 67 70 LYS HD2 H 1.602 0.020 2 737 67 70 LYS HD3 H 1.602 0.020 2 738 67 70 LYS HE2 H 2.924 0.020 2 739 67 70 LYS HE3 H 2.924 0.020 2 740 67 70 LYS C C 176.930 0.200 1 741 67 70 LYS CA C 56.580 0.200 1 742 67 70 LYS CB C 32.890 0.200 1 743 67 70 LYS CG C 24.980 0.200 1 744 67 70 LYS CD C 29.100 0.200 1 745 67 70 LYS CE C 41.950 0.200 1 746 67 70 LYS N N 121.507 0.200 1 747 68 71 GLN H H 8.274 0.020 1 748 68 71 GLN HA H 4.188 0.020 1 749 68 71 GLN HB2 H 2.028 0.020 2 750 68 71 GLN HB3 H 1.925 0.020 2 751 68 71 GLN HG2 H 2.307 0.020 2 752 68 71 GLN HG3 H 2.307 0.020 2 753 68 71 GLN C C 176.010 0.200 1 754 68 71 GLN CA C 56.150 0.200 1 755 68 71 GLN CB C 29.380 0.200 1 756 68 71 GLN CG C 33.860 0.200 1 757 68 71 GLN N N 121.715 0.200 1 758 69 72 ALA H H 8.172 0.020 1 759 69 72 ALA HA H 4.261 0.020 1 760 69 72 ALA HB H 1.321 0.020 1 761 69 72 ALA C C 177.650 0.200 1 762 69 72 ALA CA C 52.780 0.200 1 763 69 72 ALA CB C 19.290 0.200 1 764 69 72 ALA N N 125.438 0.200 1 765 70 73 ASP H H 8.237 0.020 1 766 70 73 ASP HA H 4.532 0.020 1 767 70 73 ASP HB2 H 2.665 0.020 2 768 70 73 ASP HB3 H 2.569 0.020 2 769 70 73 ASP C C 176.850 0.200 1 770 70 73 ASP CA C 54.530 0.200 1 771 70 73 ASP CB C 41.160 0.200 1 772 70 73 ASP N N 120.383 0.200 1 773 71 74 THR H H 8.026 0.020 1 774 71 74 THR HA H 4.295 0.020 1 775 71 74 THR HB H 4.295 0.020 1 776 71 74 THR HG2 H 1.183 0.020 1 777 71 74 THR C C 174.810 0.200 1 778 71 74 THR CA C 62.220 0.200 1 779 71 74 THR CB C 69.560 0.200 1 780 71 74 THR CG2 C 21.590 0.200 1 781 71 74 THR N N 114.569 0.200 1 782 72 75 ASN H H 8.408 0.020 1 783 72 75 ASN HA H 4.622 0.020 1 784 72 75 ASN HB2 H 2.786 0.020 2 785 72 75 ASN HB3 H 2.741 0.020 2 786 72 75 ASN C C 175.580 0.200 1 787 72 75 ASN CA C 53.750 0.200 1 788 72 75 ASN CB C 38.820 0.200 1 789 72 75 ASN N N 121.470 0.200 1 790 73 76 GLN H H 8.276 0.020 1 791 73 76 GLN HA H 4.273 0.020 1 792 73 76 GLN HB2 H 2.056 0.020 2 793 73 76 GLN HB3 H 1.911 0.020 2 794 73 76 GLN HG2 H 2.289 0.020 2 795 73 76 GLN HG3 H 2.289 0.020 2 796 73 76 GLN C C 176.440 0.200 1 797 73 76 GLN CA C 56.420 0.200 1 798 73 76 GLN CB C 29.390 0.200 1 799 73 76 GLN CG C 33.830 0.200 1 800 73 76 GLN N N 121.367 0.200 1 801 74 77 GLU H H 8.340 0.020 1 802 74 77 GLU HA H 4.136 0.020 1 803 74 77 GLU HB2 H 1.979 0.020 2 804 74 77 GLU HB3 H 1.906 0.020 2 805 74 77 GLU HG2 H 2.203 0.020 2 806 74 77 GLU HG3 H 2.203 0.020 2 807 74 77 GLU CA C 56.990 0.200 1 808 74 77 GLU CB C 29.840 0.200 1 809 74 77 GLU CG C 36.250 0.200 1 810 74 77 GLU N N 122.508 0.200 1 811 75 78 GLN H H 8.289 0.020 1 812 75 78 GLN HA H 4.186 0.020 1 813 75 78 GLN HB2 H 2.034 0.020 2 814 75 78 GLN HB3 H 1.911 0.020 2 815 75 78 GLN HG2 H 2.312 0.020 2 816 75 78 GLN HG3 H 2.312 0.020 2 817 75 78 GLN CA C 56.150 0.200 1 818 75 78 GLN CB C 29.220 0.200 1 819 75 78 GLN CG C 33.822 0.200 1 820 76 79 ALA H H 8.192 0.020 1 821 76 79 ALA HA H 4.201 0.020 1 822 76 79 ALA HB H 1.358 0.020 1 823 76 79 ALA C C 178.070 0.200 1 824 76 79 ALA CA C 52.890 0.200 1 825 76 79 ALA CB C 19.080 0.200 1 826 76 79 ALA N N 125.639 0.200 1 827 77 80 LYS H H 8.222 0.020 1 828 77 80 LYS HA H 4.252 0.020 1 829 77 80 LYS HB2 H 1.771 0.020 2 830 77 80 LYS HB3 H 1.702 0.020 2 831 77 80 LYS HG2 H 1.359 0.020 2 832 77 80 LYS HG3 H 1.359 0.020 2 833 77 80 LYS HD2 H 1.607 0.020 2 834 77 80 LYS HD3 H 1.607 0.020 2 835 77 80 LYS HE2 H 2.922 0.020 2 836 77 80 LYS HE3 H 2.922 0.020 2 837 77 80 LYS CA C 56.550 0.200 1 838 77 80 LYS CB C 32.950 0.200 1 839 77 80 LYS CG C 24.730 0.200 1 840 77 80 LYS CD C 29.100 0.200 1 841 77 80 LYS CE C 42.215 0.200 1 842 77 80 LYS N N 121.348 0.200 1 843 78 81 THR H H 8.070 0.020 1 844 78 81 THR HA H 4.230 0.020 1 845 78 81 THR HB H 4.202 0.020 1 846 78 81 THR HG2 H 1.140 0.020 1 847 78 81 THR C C 175.050 0.200 1 848 78 81 THR CA C 62.270 0.200 1 849 78 81 THR CB C 69.770 0.200 1 850 78 81 THR CG2 C 21.590 0.200 1 851 78 81 THR N N 115.941 0.200 1 852 79 82 GLU H H 8.444 0.020 1 853 79 82 GLU HA H 4.191 0.020 1 854 79 82 GLU HB2 H 1.973 0.020 2 855 79 82 GLU HB3 H 1.901 0.020 2 856 79 82 GLU HG2 H 2.212 0.020 2 857 79 82 GLU HG3 H 2.212 0.020 2 858 79 82 GLU C C 176.930 0.200 1 859 79 82 GLU CA C 57.240 0.200 1 860 79 82 GLU CB C 30.100 0.200 1 861 79 82 GLU CG C 36.180 0.200 1 862 79 82 GLU N N 123.459 0.200 1 863 80 83 ASP H H 8.273 0.020 1 864 80 83 ASP HA H 4.514 0.020 1 865 80 83 ASP HB2 H 2.579 0.020 2 866 80 83 ASP HB3 H 2.579 0.020 2 867 80 83 ASP C C 176.690 0.200 1 868 80 83 ASP CA C 55.090 0.200 1 869 80 83 ASP CB C 41.200 0.200 1 870 80 83 ASP N N 121.690 0.200 1 871 81 84 ALA H H 8.084 0.020 1 872 81 84 ALA HA H 4.216 0.020 1 873 81 84 ALA HB H 1.358 0.020 1 874 81 84 ALA C C 178.350 0.200 1 875 81 84 ALA CA C 52.984 0.200 1 876 81 84 ALA CB C 19.040 0.200 1 877 81 84 ALA N N 124.690 0.200 1 878 82 85 LYS H H 8.042 0.020 1 879 82 85 LYS HA H 4.205 0.020 1 880 82 85 LYS HB2 H 1.746 0.020 2 881 82 85 LYS HB3 H 1.746 0.020 2 882 82 85 LYS HG2 H 1.352 0.020 2 883 82 85 LYS HG3 H 1.352 0.020 2 884 82 85 LYS HD2 H 1.603 0.020 2 885 82 85 LYS HD3 H 1.603 0.020 2 886 82 85 LYS HE2 H 2.918 0.020 2 887 82 85 LYS HE3 H 2.918 0.020 2 888 82 85 LYS C C 176.910 0.200 1 889 82 85 LYS CA C 56.650 0.200 1 890 82 85 LYS CB C 32.720 0.200 1 891 82 85 LYS CG C 24.760 0.200 1 892 82 85 LYS CD C 29.060 0.200 1 893 82 85 LYS CE C 42.160 0.200 1 894 82 85 LYS N N 119.788 0.200 1 895 83 86 ARG H H 7.964 0.020 1 896 83 86 ARG HA H 4.139 0.020 1 897 83 86 ARG HB2 H 1.733 0.020 2 898 83 86 ARG HB3 H 1.693 0.020 2 899 83 86 ARG HG2 H 1.536 0.020 2 900 83 86 ARG HG3 H 1.470 0.020 2 901 83 86 ARG HD2 H 3.149 0.020 2 902 83 86 ARG HD3 H 3.149 0.020 2 903 83 86 ARG CA C 56.560 0.200 1 904 83 86 ARG CB C 30.610 0.200 1 905 83 86 ARG CG C 27.180 0.200 1 906 83 86 ARG CD C 43.320 0.200 1 907 83 86 ARG N N 121.675 0.200 1 908 84 87 HIS H H 8.211 0.020 1 909 84 87 HIS HA H 4.599 0.020 1 910 84 87 HIS HB2 H 3.201 0.020 2 911 84 87 HIS HB3 H 3.065 0.020 2 912 84 87 HIS CA C 56.040 0.200 1 913 84 87 HIS CB C 29.360 0.200 1 914 85 88 ASP H H 8.237 0.020 1 915 85 88 ASP HA H 4.531 0.020 1 916 85 88 ASP HB2 H 2.577 0.020 2 917 85 88 ASP HB3 H 2.548 0.020 2 918 85 88 ASP CA C 54.700 0.200 1 919 85 88 ASP CB C 41.230 0.200 1 920 85 88 ASP N N 122.377 0.200 1 921 86 89 LYS H H 8.085 0.020 1 922 86 89 LYS HA H 4.256 0.020 1 923 86 89 LYS HB2 H 1.843 0.020 2 924 86 89 LYS HB3 H 1.843 0.020 2 925 86 89 LYS HG2 H 1.362 0.020 2 926 86 89 LYS HG3 H 1.362 0.020 2 927 86 89 LYS HD2 H 1.610 0.020 2 928 86 89 LYS HD3 H 1.610 0.020 2 929 86 89 LYS HE2 H 2.921 0.020 2 930 86 89 LYS HE3 H 2.921 0.020 2 931 86 89 LYS CA C 56.540 0.200 1 932 86 89 LYS CB C 32.720 0.200 1 933 86 89 LYS CG C 24.700 0.200 1 934 86 89 LYS CD C 29.250 0.200 1 935 86 89 LYS CE C 42.200 0.200 1 936 86 89 LYS N N 121.916 0.200 1 937 87 90 GLU HA H 4.233 0.020 1 938 87 90 GLU HB2 H 1.967 0.020 2 939 87 90 GLU HB3 H 1.905 0.020 2 940 87 90 GLU HG2 H 2.212 0.020 2 941 87 90 GLU HG3 H 2.212 0.020 2 942 87 90 GLU CA C 56.770 0.200 1 943 87 90 GLU CB C 30.050 0.200 1 944 87 90 GLU CG C 36.310 0.200 1 945 88 91 GLN H H 8.273 0.020 1 946 88 91 GLN HA H 4.297 0.020 1 947 88 91 GLN HB2 H 1.977 0.020 2 948 88 91 GLN HB3 H 1.882 0.020 2 949 88 91 GLN HG2 H 2.272 0.020 2 950 88 91 GLN HG3 H 2.272 0.020 2 951 88 91 GLN C C 175.960 0.200 1 952 88 91 GLN CA C 55.830 0.200 1 953 88 91 GLN CB C 29.700 0.200 1 954 88 91 GLN CG C 33.860 0.200 1 955 88 91 GLN N N 121.927 0.200 1 956 89 92 VAL H H 8.099 0.020 1 957 89 92 VAL HA H 4.033 0.020 1 958 89 92 VAL HB H 2.012 0.020 1 959 89 92 VAL HG2 H 0.905 0.020 2 960 89 92 VAL C C 176.180 0.200 1 961 89 92 VAL CA C 62.560 0.200 1 962 89 92 VAL CB C 32.719 0.200 1 963 89 92 VAL CG2 C 21.072 0.200 2 964 89 92 VAL N N 122.589 0.200 1 965 90 93 LEU H H 8.210 0.020 1 966 90 93 LEU HA H 4.304 0.020 1 967 90 93 LEU HB2 H 1.542 0.020 2 968 90 93 LEU HB3 H 1.454 0.020 2 969 90 93 LEU HG H 1.492 0.020 1 970 90 93 LEU HD1 H 0.851 0.020 2 971 90 93 LEU HD2 H 0.795 0.020 2 972 90 93 LEU C C 175.910 0.200 1 973 90 93 LEU CA C 55.110 0.200 1 974 90 93 LEU CB C 42.270 0.200 1 975 90 93 LEU CG C 26.960 0.200 1 976 90 93 LEU CD2 C 23.706 0.200 2 977 90 93 LEU N N 126.509 0.200 1 978 91 94 GLU H H 8.203 0.020 1 979 91 94 GLU HA H 4.200 0.020 1 980 91 94 GLU HB2 H 1.996 0.020 2 981 91 94 GLU HB3 H 1.850 0.020 2 982 91 94 GLU HG2 H 2.203 0.020 2 983 91 94 GLU HG3 H 2.203 0.020 2 984 91 94 GLU C C 175.700 0.200 1 985 91 94 GLU CA C 56.460 0.200 1 986 91 94 GLU CB C 30.300 0.200 1 987 91 94 GLU CG C 36.140 0.200 1 988 91 94 GLU N N 122.152 0.200 1 stop_ save_