data_25093 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; full-length EcMazE ; _BMRB_accession_number 25093 _BMRB_flat_file_name bmr25093.str _Entry_type original _Submission_date 2014-07-15 _Accession_date 2014-07-15 _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 Zangger Klaus . . 2 'van Nuland' Nico . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 411 "13C chemical shifts" 323 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25086 'truncated EcMazE' 25094 'EcMazE homodimer (full-length EcMazE-DNA complex)' stop_ _Original_release_date 2015-02-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Escherichia coli antitoxin MazE as transcription factor: insights into MazE-DNA binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25564525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zorzini Valentina . . 2 Buts Lieven . . 3 Schrank Evelyne . . 4 Sterckx Yann G.J. . 5 Respondek Michal . . 6 Engelberg-Kulka Hanna . . 7 Loris Remy . . 8 Zangger Klaus . . 9 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 43 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1241 _Page_last 1256 _Year 2015 _Details . loop_ _Keyword MazEF 'intrinsic disorder' homodimer Toxin-Antitoxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EcMazE homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EcMazE, 1' $full_EcMazE_free 'EcMazE, 2' $full_EcMazE_free 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_full_EcMazE_free _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common full_EcMazE_free _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MIHSSVKRWGNSPAVRIPAT LMQALNLNIDDEVKIDLVDG KLIIEPVRKEPVFTLAELVN DITPENLHENIDWGEPKDKE VW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 HIS 4 4 SER 5 5 SER 6 6 VAL 7 7 LYS 8 8 ARG 9 9 TRP 10 10 GLY 11 11 ASN 12 12 SER 13 13 PRO 14 14 ALA 15 15 VAL 16 16 ARG 17 17 ILE 18 18 PRO 19 19 ALA 20 20 THR 21 21 LEU 22 22 MET 23 23 GLN 24 24 ALA 25 25 LEU 26 26 ASN 27 27 LEU 28 28 ASN 29 29 ILE 30 30 ASP 31 31 ASP 32 32 GLU 33 33 VAL 34 34 LYS 35 35 ILE 36 36 ASP 37 37 LEU 38 38 VAL 39 39 ASP 40 40 GLY 41 41 LYS 42 42 LEU 43 43 ILE 44 44 ILE 45 45 GLU 46 46 PRO 47 47 VAL 48 48 ARG 49 49 LYS 50 50 GLU 51 51 PRO 52 52 VAL 53 53 PHE 54 54 THR 55 55 LEU 56 56 ALA 57 57 GLU 58 58 LEU 59 59 VAL 60 60 ASN 61 61 ASP 62 62 ILE 63 63 THR 64 64 PRO 65 65 GLU 66 66 ASN 67 67 LEU 68 68 HIS 69 69 GLU 70 70 ASN 71 71 ILE 72 72 ASP 73 73 TRP 74 74 GLY 75 75 GLU 76 76 PRO 77 77 LYS 78 78 ASP 79 79 LYS 80 80 GLU 81 81 VAL 82 82 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 25086 truncEcMazE 59.76 67 100.00 100.00 1.09e-24 BMRB 25092 entity_1 59.76 67 100.00 100.00 1.09e-24 BMRB 25094 full_EcMazE-DNA 100.00 82 100.00 100.00 5.98e-50 PDB 1MVF "Maze Addiction Antidote" 100.00 82 100.00 100.00 5.98e-50 PDB 1UB4 "Crystal Structure Of Mazef Complex" 100.00 85 100.00 100.00 9.74e-50 PDB 2MRN "Structure Of Truncated Ecmaze" 59.76 67 100.00 100.00 1.09e-24 PDB 2MRU "Structure Of Truncated Ecmaze-dna Complex" 59.76 67 100.00 100.00 1.09e-24 DBJ BAA41177 "ChpAI [Escherichia coli]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAB37066 "suppressor of ChpA inhibitory function [Escherichia coli O157:H7 str. Sakai]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAE76857 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAG78565 "suppressor of inhibitor protein [Escherichia coli SE11]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAI27044 "antitoxin ChpR of the ChpA-ChpR toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAP77216 "PemI-like protein 1 [Escherichia coli LF82]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAQ33107 "MazE antitoxin of the MazF-MazE toxin-antitoxin system, subunit of MazE-MazF complex [Escherichia coli BL21(DE3)]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAQ87849 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia fergusonii ATCC 35469]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAQ99711 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli IAI1]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAR04293 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli S88]" 100.00 82 100.00 100.00 5.98e-50 GB AAA03238 "homologous to plasmid R100 pemI gene [Escherichia coli]" 100.00 82 100.00 100.00 5.98e-50 GB AAA69293 "pemI-like protein 1 [Escherichia coli str. K-12 substr. MG1655]" 100.00 82 100.00 100.00 5.98e-50 GB AAC75825 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 100.00 82 100.00 100.00 5.98e-50 GB AAG57896 "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Escherichia coli O157:H7 str. EDL933]" 100.00 82 100.00 100.00 5.98e-50 GB AAZ89539 "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Shigella sonnei Ss046]" 100.00 82 100.00 100.00 5.98e-50 REF NP_311670 "antitoxin MazE [Escherichia coli O157:H7 str. Sakai]" 100.00 82 100.00 100.00 5.98e-50 REF NP_417263 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 100.00 82 100.00 100.00 5.98e-50 REF WP_000581935 "antitoxin MazE [Escherichia coli]" 100.00 82 98.78 98.78 8.07e-49 REF WP_000581936 "antitoxin MazE [Escherichia coli]" 100.00 82 98.78 100.00 2.07e-49 REF WP_000581937 "MULTISPECIES: antitoxin MazE [Proteobacteria]" 100.00 82 100.00 100.00 5.98e-50 SP P0AE72 "RecName: Full=Antitoxin MazE" 100.00 82 100.00 100.00 5.98e-50 SP P0AE73 "RecName: Full=Antitoxin MazE" 100.00 82 100.00 100.00 5.98e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $full_EcMazE_free 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 $full_EcMazE_free 'recombinant technology' . Escherichia coli . pQE30-mazE 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 $full_EcMazE_free 1 mM '[U-99% 13C; U-99% 15N]' H20 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $full_EcMazE_free 1 mM '[U-99% 13C; U-99% 15N]' D2O 100 % '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 'chemical shift assignment' stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 50 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EcMazE, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ILE HA H 4.279 0.000 1 2 2 2 ILE HB H 2.012 0.000 1 3 2 2 ILE HG2 H 0.825 0.000 1 4 2 2 ILE C C 175.653 0.000 1 5 2 2 ILE CA C 61.571 0.000 1 6 2 2 ILE CB C 39.984 0.000 1 7 2 2 ILE CG1 C 28.626 0.000 1 8 2 2 ILE CG2 C 18.729 0.000 1 9 3 3 HIS H H 8.758 0.001 1 10 3 3 HIS HB2 H 3.210 0.000 1 11 3 3 HIS HB3 H 3.210 0.000 1 12 3 3 HIS C C 174.843 0.000 1 13 3 3 HIS CA C 55.725 0.000 1 14 3 3 HIS CB C 31.383 0.000 1 15 3 3 HIS N N 124.123 0.010 1 16 4 4 SER H H 8.894 0.000 1 17 4 4 SER HA H 4.726 0.000 1 18 4 4 SER HB2 H 3.634 0.000 1 19 4 4 SER HB3 H 3.634 0.000 1 20 4 4 SER C C 174.104 0.000 1 21 4 4 SER CA C 56.571 0.000 1 22 4 4 SER CB C 65.475 0.000 1 23 4 4 SER N N 116.695 0.000 1 24 5 5 SER H H 8.606 0.000 1 25 5 5 SER HA H 5.410 0.000 1 26 5 5 SER HB2 H 3.520 0.000 2 27 5 5 SER HB3 H 3.781 0.000 2 28 5 5 SER C C 173.044 0.000 1 29 5 5 SER CA C 57.905 0.000 1 30 5 5 SER CB C 66.512 0.000 1 31 5 5 SER N N 114.528 0.000 1 32 6 6 VAL H H 8.407 0.000 1 33 6 6 VAL HA H 4.358 0.000 1 34 6 6 VAL HB H 2.134 0.000 1 35 6 6 VAL HG1 H 0.900 0.000 1 36 6 6 VAL HG2 H 0.900 0.000 1 37 6 6 VAL C C 175.805 0.000 1 38 6 6 VAL CA C 63.227 0.000 1 39 6 6 VAL CB C 31.731 0.000 1 40 6 6 VAL N N 120.693 0.003 1 41 7 7 LYS H H 9.041 0.000 1 42 7 7 LYS HA H 4.977 0.000 1 43 7 7 LYS HB2 H 1.720 0.000 1 44 7 7 LYS HB3 H 1.720 0.000 1 45 7 7 LYS C C 173.970 0.000 1 46 7 7 LYS CA C 54.295 0.000 1 47 7 7 LYS CB C 27.492 0.000 1 48 7 7 LYS N N 128.203 0.002 1 49 8 8 ARG H H 8.845 0.000 1 50 8 8 ARG HA H 4.429 0.000 1 51 8 8 ARG HD2 H 3.235 0.000 1 52 8 8 ARG HD3 H 3.235 0.000 1 53 8 8 ARG HE H 7.369 0.000 1 54 8 8 ARG C C 174.091 0.000 1 55 8 8 ARG CA C 56.759 0.000 1 56 8 8 ARG CB C 31.935 0.000 1 57 8 8 ARG N N 120.661 0.000 1 58 8 8 ARG NE N 83.883 0.000 1 59 9 9 TRP H H 9.009 0.000 1 60 9 9 TRP HE1 H 9.728 0.000 1 61 9 9 TRP CA C 53.869 0.000 1 62 9 9 TRP N N 131.172 0.000 1 63 9 9 TRP NE1 N 127.900 0.000 1 64 10 10 GLY HA2 H 3.128 0.000 1 65 10 10 GLY HA3 H 3.128 0.000 1 66 10 10 GLY CA C 48.019 0.000 1 67 11 11 ASN HA H 4.763 0.000 1 68 11 11 ASN HB2 H 2.806 0.000 2 69 11 11 ASN HB3 H 2.796 0.000 2 70 11 11 ASN C C 175.162 0.000 1 71 11 11 ASN CA C 53.266 0.000 1 72 11 11 ASN CB C 39.970 0.000 1 73 12 12 SER H H 7.808 0.000 1 74 12 12 SER HA H 5.044 0.000 1 75 12 12 SER HB2 H 3.626 0.000 1 76 12 12 SER HB3 H 3.626 0.000 1 77 12 12 SER C C 170.874 0.000 1 78 12 12 SER CA C 56.978 0.000 1 79 12 12 SER CB C 66.014 0.000 1 80 12 12 SER N N 115.759 0.000 1 81 13 13 PRO C C 177.271 0.000 1 82 13 13 PRO CA C 62.918 0.000 1 83 13 13 PRO CB C 32.920 0.000 1 84 13 13 PRO CG C 28.524 0.000 1 85 14 14 ALA H H 9.449 0.000 1 86 14 14 ALA HA H 5.287 0.000 1 87 14 14 ALA HB H 1.357 0.000 1 88 14 14 ALA C C 174.875 0.000 1 89 14 14 ALA CA C 52.612 0.000 1 90 14 14 ALA CB C 24.965 0.000 1 91 14 14 ALA N N 125.076 0.000 1 92 15 15 VAL H H 8.510 0.000 1 93 15 15 VAL HA H 4.766 0.000 1 94 15 15 VAL HB H 1.891 0.000 1 95 15 15 VAL HG1 H 0.851 0.000 1 96 15 15 VAL C C 174.455 0.000 1 97 15 15 VAL CA C 60.630 0.000 1 98 15 15 VAL CB C 32.280 0.000 1 99 15 15 VAL CG1 C 21.770 0.000 1 100 15 15 VAL CG2 C 21.918 0.000 1 101 15 15 VAL N N 116.794 0.000 1 102 16 16 ARG H H 8.812 0.001 1 103 16 16 ARG HA H 4.626 0.000 1 104 16 16 ARG HB2 H 1.716 0.000 1 105 16 16 ARG HB3 H 1.716 0.000 1 106 16 16 ARG C C 174.578 0.000 1 107 16 16 ARG CA C 57.112 0.000 1 108 16 16 ARG N N 125.935 0.006 1 109 17 17 ILE H H 8.050 0.000 1 110 17 17 ILE HA H 4.474 0.000 1 111 17 17 ILE HB H 1.681 0.000 1 112 17 17 ILE HG12 H 1.108 0.000 1 113 17 17 ILE HG13 H 1.108 0.000 1 114 17 17 ILE HD1 H 0.505 0.000 1 115 17 17 ILE C C 175.999 0.000 1 116 17 17 ILE CA C 57.325 0.000 1 117 17 17 ILE CB C 41.872 0.000 1 118 17 17 ILE CD1 C 11.733 0.000 1 119 17 17 ILE N N 123.480 0.003 1 120 18 18 PRO C C 177.064 0.000 1 121 18 18 PRO CA C 63.567 0.000 1 122 18 18 PRO CB C 32.948 0.000 1 123 18 18 PRO N N 119.897 0.000 1 124 19 19 ALA H H 9.010 0.000 1 125 19 19 ALA HA H 3.924 0.000 1 126 19 19 ALA HB H 1.490 0.000 1 127 19 19 ALA C C 179.973 0.000 1 128 19 19 ALA CA C 56.528 0.000 1 129 19 19 ALA CB C 18.879 0.000 1 130 19 19 ALA N N 128.331 0.000 1 131 20 20 THR H H 8.278 0.000 1 132 20 20 THR HA H 4.026 0.000 1 133 20 20 THR HB H 4.099 0.000 1 134 20 20 THR HG2 H 1.311 0.000 1 135 20 20 THR C C 177.338 0.000 1 136 20 20 THR CA C 65.377 0.000 1 137 20 20 THR CB C 69.079 0.000 1 138 20 20 THR CG2 C 23.189 0.000 1 139 20 20 THR N N 108.452 0.000 1 140 21 21 LEU H H 7.080 0.000 1 141 21 21 LEU HA H 4.249 0.000 1 142 21 21 LEU HB2 H 1.651 0.000 1 143 21 21 LEU HB3 H 1.651 0.000 1 144 21 21 LEU HG H 1.301 0.000 1 145 21 21 LEU HD1 H 0.808 0.000 1 146 21 21 LEU C C 177.927 0.000 1 147 21 21 LEU CA C 57.460 0.000 1 148 21 21 LEU CB C 41.899 0.000 1 149 21 21 LEU N N 121.351 0.000 1 150 22 22 MET H H 7.421 0.000 1 151 22 22 MET HA H 4.007 0.000 1 152 22 22 MET HG2 H 2.409 0.000 2 153 22 22 MET HG3 H 2.418 0.000 2 154 22 22 MET C C 179.065 0.000 1 155 22 22 MET CA C 58.468 0.000 1 156 22 22 MET CB C 32.658 0.000 1 157 22 22 MET CG C 33.103 0.000 1 158 22 22 MET CE C 20.732 0.000 1 159 22 22 MET N N 117.165 0.000 1 160 23 23 GLN H H 8.015 0.001 1 161 23 23 GLN HA H 4.163 0.000 1 162 23 23 GLN HB2 H 2.073 0.000 1 163 23 23 GLN HB3 H 2.095 0.000 1 164 23 23 GLN HG2 H 2.462 0.000 2 165 23 23 GLN HG3 H 2.380 0.000 2 166 23 23 GLN HE22 H 7.031 0.302 1 167 23 23 GLN C C 178.942 0.000 1 168 23 23 GLN CA C 59.117 0.000 1 169 23 23 GLN CB C 28.996 0.000 1 170 23 23 GLN CG C 34.811 0.000 1 171 23 23 GLN N N 116.881 0.000 1 172 23 23 GLN NE2 N 111.364 0.034 1 173 24 24 ALA H H 7.643 0.000 1 174 24 24 ALA HA H 1.498 0.000 1 175 24 24 ALA HB H 4.140 0.000 1 176 24 24 ALA C C 175.889 0.000 1 177 24 24 ALA CA C 55.602 0.000 1 178 24 24 ALA CB C 19.320 0.000 1 179 24 24 ALA N N 122.216 0.000 1 180 25 25 LEU H H 7.407 0.000 1 181 25 25 LEU HA H 4.324 0.000 1 182 25 25 LEU HB2 H 1.616 0.000 1 183 25 25 LEU HB3 H 1.616 0.000 1 184 25 25 LEU HD1 H 0.715 0.000 1 185 25 25 LEU C C 174.294 0.000 1 186 25 25 LEU CA C 54.914 0.000 1 187 25 25 LEU CB C 44.357 0.000 1 188 25 25 LEU CG C 25.256 0.000 1 189 25 25 LEU CD1 C 24.739 0.000 1 190 25 25 LEU CD2 C 24.739 0.000 1 191 25 25 LEU N N 115.689 0.000 1 192 26 26 ASN H H 8.013 0.000 1 193 26 26 ASN HA H 4.317 0.000 1 194 26 26 ASN HB2 H 2.922 0.000 1 195 26 26 ASN HB3 H 2.922 0.000 1 196 26 26 ASN HD21 H 7.167 0.361 1 197 26 26 ASN HD22 H 7.167 0.361 1 198 26 26 ASN C C 175.045 0.000 1 199 26 26 ASN CA C 54.860 0.000 1 200 26 26 ASN CB C 38.143 0.000 1 201 26 26 ASN N N 118.073 0.000 1 202 26 26 ASN ND2 N 112.048 0.005 1 203 27 27 LEU H H 8.049 0.000 1 204 27 27 LEU HA H 4.593 0.000 1 205 27 27 LEU HB2 H 1.518 0.000 1 206 27 27 LEU HB3 H 1.518 0.000 1 207 27 27 LEU HD1 H 0.829 0.000 1 208 27 27 LEU HD2 H 0.829 0.000 1 209 27 27 LEU C C 175.025 0.000 1 210 27 27 LEU CA C 54.725 0.000 1 211 27 27 LEU CB C 47.101 0.000 1 212 27 27 LEU CG C 25.565 0.000 1 213 27 27 LEU N N 118.537 0.000 1 214 28 28 ASN H H 8.949 0.000 1 215 28 28 ASN HA H 4.893 0.000 1 216 28 28 ASN HB2 H 2.615 0.000 1 217 28 28 ASN HB3 H 2.985 0.000 1 218 28 28 ASN HD21 H 7.469 0.570 1 219 28 28 ASN HD22 H 7.469 0.570 1 220 28 28 ASN C C 174.979 0.000 1 221 28 28 ASN CA C 51.929 0.000 1 222 28 28 ASN CB C 43.338 0.000 1 223 28 28 ASN N N 121.586 0.000 1 224 28 28 ASN ND2 N 116.166 0.000 1 225 29 29 ILE H H 8.412 0.000 1 226 29 29 ILE HA H 3.375 0.000 1 227 29 29 ILE HB H 1.682 0.000 1 228 29 29 ILE HG12 H 1.405 0.000 1 229 29 29 ILE HG13 H 1.405 0.000 1 230 29 29 ILE HG2 H 0.837 0.000 1 231 29 29 ILE HD1 H 0.580 0.000 1 232 29 29 ILE C C 176.470 0.000 1 233 29 29 ILE CA C 63.889 0.000 1 234 29 29 ILE CB C 36.631 0.000 1 235 29 29 ILE CG1 C 29.452 0.000 1 236 29 29 ILE CG2 C 19.436 0.000 1 237 29 29 ILE CD1 C 11.697 0.000 1 238 29 29 ILE N N 119.988 0.000 1 239 30 30 ASP H H 9.160 0.000 1 240 30 30 ASP HA H 4.340 0.000 1 241 30 30 ASP HB2 H 3.059 0.000 2 242 30 30 ASP HB3 H 2.638 0.000 2 243 30 30 ASP CA C 58.817 0.000 1 244 30 30 ASP CB C 38.203 0.000 1 245 30 30 ASP N N 121.356 0.005 1 246 31 31 ASP H H 8.085 0.000 1 247 31 31 ASP HB2 H 3.032 0.000 1 248 31 31 ASP HB3 H 3.032 0.000 1 249 31 31 ASP C C 175.889 0.000 1 250 31 31 ASP CA C 56.141 0.000 1 251 31 31 ASP CB C 41.989 0.000 1 252 31 31 ASP N N 121.996 0.006 1 253 32 32 GLU H H 8.722 0.000 1 254 32 32 GLU HA H 4.675 0.000 1 255 32 32 GLU HB2 H 2.274 0.000 1 256 32 32 GLU HB3 H 2.274 0.000 1 257 32 32 GLU HG2 H 2.571 0.000 1 258 32 32 GLU HG3 H 2.571 0.000 1 259 32 32 GLU C C 176.695 0.000 1 260 32 32 GLU CA C 57.096 0.000 1 261 32 32 GLU CB C 31.884 0.000 1 262 32 32 GLU CG C 37.801 0.000 1 263 32 32 GLU N N 120.821 0.000 1 264 33 33 VAL H H 8.444 0.000 1 265 33 33 VAL HA H 5.001 0.000 1 266 33 33 VAL HB H 1.874 0.000 1 267 33 33 VAL HG1 H 0.622 0.000 2 268 33 33 VAL HG2 H 0.448 0.000 2 269 33 33 VAL C C 173.613 0.000 1 270 33 33 VAL CA C 55.211 0.000 1 271 33 33 VAL CB C 36.239 0.000 1 272 33 33 VAL CG1 C 22.795 0.000 1 273 33 33 VAL CG2 C 22.795 0.000 1 274 33 33 VAL N N 114.195 0.000 1 275 34 34 LYS H H 9.048 0.000 1 276 34 34 LYS HA H 4.942 0.000 1 277 34 34 LYS HB2 H 1.565 0.000 1 278 34 34 LYS HB3 H 1.565 0.000 1 279 34 34 LYS HG2 H 1.419 0.000 1 280 34 34 LYS HG3 H 1.097 0.000 1 281 34 34 LYS HD2 H 1.554 0.000 1 282 34 34 LYS HD3 H 1.554 0.000 1 283 34 34 LYS HE2 H 2.819 0.000 1 284 34 34 LYS HE3 H 2.819 0.000 1 285 34 34 LYS C C 175.199 0.000 1 286 34 34 LYS CA C 55.382 0.000 1 287 34 34 LYS CB C 35.896 0.000 1 288 34 34 LYS CG C 25.493 0.000 1 289 34 34 LYS CD C 30.490 0.000 1 290 34 34 LYS N N 121.802 0.000 1 291 35 35 ILE H H 8.661 0.000 1 292 35 35 ILE HA H 5.078 0.000 1 293 35 35 ILE HB H 1.508 0.000 1 294 35 35 ILE HG2 H 0.721 0.000 1 295 35 35 ILE HD1 H 0.717 0.000 1 296 35 35 ILE C C 173.852 0.000 1 297 35 35 ILE CA C 60.901 0.000 1 298 35 35 ILE CB C 40.897 0.000 1 299 35 35 ILE CG1 C 28.420 0.000 1 300 35 35 ILE CG2 C 18.542 0.000 1 301 35 35 ILE CD1 C 14.504 0.000 1 302 35 35 ILE N N 122.902 0.004 1 303 36 36 ASP H H 8.962 0.000 1 304 36 36 ASP HA H 5.082 0.000 1 305 36 36 ASP HB2 H 2.499 0.000 1 306 36 36 ASP HB3 H 2.467 0.000 1 307 36 36 ASP C C 173.615 0.000 1 308 36 36 ASP CA C 52.593 0.000 1 309 36 36 ASP CB C 46.193 0.000 1 310 36 36 ASP N N 126.328 0.000 1 311 37 37 LEU H H 8.553 0.000 1 312 37 37 LEU HA H 5.208 0.000 1 313 37 37 LEU HB2 H 1.499 0.000 1 314 37 37 LEU HB3 H 1.499 0.000 1 315 37 37 LEU HG H 1.445 0.000 1 316 37 37 LEU HD1 H 0.832 0.000 1 317 37 37 LEU HD2 H 0.832 0.000 1 318 37 37 LEU C C 175.752 0.000 1 319 37 37 LEU CA C 54.871 0.000 1 320 37 37 LEU CB C 45.462 0.000 1 321 37 37 LEU CG C 26.386 0.000 1 322 37 37 LEU CD1 C 26.641 0.000 1 323 37 37 LEU CD2 C 26.641 0.000 1 324 37 37 LEU N N 123.970 0.000 1 325 38 38 VAL H H 8.776 0.000 1 326 38 38 VAL HA H 4.833 0.000 1 327 38 38 VAL HB H 1.716 0.000 1 328 38 38 VAL HG1 H 0.837 0.000 1 329 38 38 VAL HG2 H 0.837 0.000 1 330 38 38 VAL C C 175.438 0.000 1 331 38 38 VAL CA C 62.238 0.000 1 332 38 38 VAL CB C 36.081 0.000 1 333 38 38 VAL CG1 C 22.143 0.000 1 334 38 38 VAL CG2 C 22.143 0.000 1 335 38 38 VAL N N 126.701 0.000 1 336 39 39 ASP H H 9.172 0.000 1 337 39 39 ASP HA H 3.384 0.000 1 338 39 39 ASP HB2 H 2.906 0.000 1 339 39 39 ASP HB3 H 2.906 0.000 1 340 39 39 ASP C C 175.956 0.000 1 341 39 39 ASP CA C 55.900 0.000 1 342 39 39 ASP CB C 40.641 0.000 1 343 39 39 ASP N N 127.372 0.000 1 344 40 40 GLY H H 8.457 0.000 1 345 40 40 GLY HA2 H 3.745 0.000 1 346 40 40 GLY HA3 H 3.745 0.000 1 347 40 40 GLY C C 172.853 0.000 1 348 40 40 GLY CA C 46.387 0.000 1 349 40 40 GLY N N 103.215 0.000 1 350 41 41 LYS H H 7.707 0.000 1 351 41 41 LYS HA H 4.791 0.000 1 352 41 41 LYS HB2 H 1.513 0.000 1 353 41 41 LYS HB3 H 1.513 0.000 1 354 41 41 LYS HG2 H 1.396 0.000 1 355 41 41 LYS HG3 H 1.396 0.000 1 356 41 41 LYS HD2 H 1.694 0.000 1 357 41 41 LYS HD3 H 1.528 0.000 1 358 41 41 LYS HE2 H 2.952 0.000 2 359 41 41 LYS HE3 H 2.854 0.000 2 360 41 41 LYS C C 174.386 0.000 1 361 41 41 LYS CA C 54.793 0.000 1 362 41 41 LYS CB C 33.816 0.000 1 363 41 41 LYS CG C 25.493 0.000 1 364 41 41 LYS CD C 30.139 0.000 1 365 41 41 LYS CE C 42.484 0.000 1 366 41 41 LYS N N 117.252 0.000 1 367 42 42 LEU H H 8.643 0.001 1 368 42 42 LEU HA H 5.079 0.000 1 369 42 42 LEU HB2 H 1.425 0.000 2 370 42 42 LEU HB3 H 1.595 0.000 2 371 42 42 LEU HD1 H 0.690 0.000 1 372 42 42 LEU HD2 H 0.690 0.000 1 373 42 42 LEU C C 174.783 0.000 1 374 42 42 LEU CA C 54.467 0.000 1 375 42 42 LEU CB C 44.015 0.000 1 376 42 42 LEU CG C 26.064 0.000 1 377 42 42 LEU N N 120.012 0.006 1 378 43 43 ILE H H 9.049 0.000 1 379 43 43 ILE HA H 4.241 0.000 1 380 43 43 ILE HB H 1.762 0.000 1 381 43 43 ILE HG12 H 1.256 0.000 2 382 43 43 ILE HG13 H 1.231 0.000 2 383 43 43 ILE HG2 H 0.732 0.000 1 384 43 43 ILE HD1 H 1.377 0.000 1 385 43 43 ILE C C 175.893 0.000 1 386 43 43 ILE CA C 60.276 0.000 1 387 43 43 ILE CB C 43.635 0.000 1 388 43 43 ILE CG1 C 28.486 0.000 1 389 43 43 ILE CG2 C 19.642 0.000 1 390 43 43 ILE CD1 C 13.391 0.000 1 391 43 43 ILE N N 123.925 0.000 1 392 44 44 ILE H H 9.441 0.000 1 393 44 44 ILE HA H 4.947 0.000 1 394 44 44 ILE HB H 1.846 0.000 1 395 44 44 ILE HG12 H 1.544 0.000 1 396 44 44 ILE HG13 H 1.544 0.000 1 397 44 44 ILE HG2 H 0.625 0.000 1 398 44 44 ILE HD1 H 0.643 0.000 1 399 44 44 ILE C C 174.249 0.000 1 400 44 44 ILE CA C 60.998 0.000 1 401 44 44 ILE CB C 39.982 0.000 1 402 44 44 ILE CG1 C 27.835 0.000 1 403 44 44 ILE CG2 C 17.298 0.000 1 404 44 44 ILE N N 126.957 0.000 1 405 45 45 GLU H H 8.986 0.000 1 406 45 45 GLU HA H 5.170 0.000 1 407 45 45 GLU HB2 H 1.851 0.000 1 408 45 45 GLU HB3 H 1.851 0.000 1 409 45 45 GLU HG2 H 2.295 0.000 1 410 45 45 GLU HG3 H 2.295 0.000 1 411 45 45 GLU CA C 52.697 0.000 1 412 45 45 GLU CB C 34.760 0.000 1 413 45 45 GLU CG C 36.850 0.000 1 414 45 45 GLU N N 126.845 0.000 1 415 46 46 PRO HA H 4.838 0.000 1 416 46 46 PRO HB2 H 2.356 0.000 2 417 46 46 PRO HB3 H 2.381 0.000 2 418 46 46 PRO HG2 H 1.915 0.000 2 419 46 46 PRO HG3 H 1.924 0.000 2 420 46 46 PRO HD2 H 3.499 0.000 2 421 46 46 PRO HD3 H 3.476 0.000 2 422 46 46 PRO C C 176.406 0.000 1 423 46 46 PRO CA C 62.776 0.000 1 424 46 46 PRO CB C 35.271 0.000 1 425 46 46 PRO CG C 25.268 0.000 1 426 46 46 PRO CD C 50.899 0.000 1 427 47 47 VAL H H 7.965 0.000 1 428 47 47 VAL HA H 4.008 0.000 1 429 47 47 VAL HB H 1.988 0.000 1 430 47 47 VAL HG1 H 0.839 0.000 1 431 47 47 VAL HG2 H 0.839 0.000 1 432 47 47 VAL C C 175.813 0.000 1 433 47 47 VAL CA C 63.718 0.000 1 434 47 47 VAL CB C 32.666 0.000 1 435 47 47 VAL CG1 C 22.143 0.000 2 436 47 47 VAL CG2 C 21.879 0.000 2 437 47 47 VAL N N 123.604 0.000 1 438 48 48 ARG H H 8.667 0.000 1 439 48 48 ARG HA H 4.440 0.000 1 440 48 48 ARG HB2 H 1.928 0.000 2 441 48 48 ARG HB3 H 1.754 0.000 2 442 48 48 ARG HG2 H 1.642 0.000 2 443 48 48 ARG HG3 H 1.588 0.000 2 444 48 48 ARG HD2 H 3.160 0.000 1 445 48 48 ARG HD3 H 3.173 0.000 1 446 48 48 ARG HE H 7.314 0.000 1 447 48 48 ARG C C 178.548 0.000 1 448 48 48 ARG CA C 56.199 0.000 1 449 48 48 ARG CB C 31.468 0.000 1 450 48 48 ARG CG C 27.769 0.000 1 451 48 48 ARG CD C 44.022 0.000 1 452 48 48 ARG N N 126.361 0.000 1 453 48 48 ARG NE N 85.056 0.000 1 454 49 49 LYS H H 8.552 0.000 1 455 49 49 LYS HA H 4.364 0.000 1 456 49 49 LYS HB2 H 1.862 0.000 2 457 49 49 LYS HB3 H 1.732 0.000 2 458 49 49 LYS HG2 H 1.364 0.000 1 459 49 49 LYS HG3 H 1.339 0.000 1 460 49 49 LYS HD2 H 1.609 0.000 1 461 49 49 LYS HD3 H 1.666 0.000 1 462 49 49 LYS HE2 H 3.018 0.000 1 463 49 49 LYS HE3 H 2.934 0.000 1 464 49 49 LYS C C 176.282 0.000 1 465 49 49 LYS CA C 56.774 0.000 1 466 49 49 LYS CB C 34.214 0.000 1 467 49 49 LYS CG C 25.268 0.000 1 468 49 49 LYS CD C 29.644 0.000 1 469 49 49 LYS CE C 42.772 0.000 1 470 49 49 LYS N N 124.166 0.000 1 471 50 50 GLU H H 8.441 0.001 1 472 50 50 GLU C C 174.501 0.000 1 473 50 50 GLU CA C 54.912 0.000 1 474 50 50 GLU CB C 30.510 0.000 1 475 50 50 GLU N N 123.569 0.006 1 476 51 51 PRO HA H 4.368 0.000 1 477 51 51 PRO HB2 H 2.100 0.000 2 478 51 51 PRO HB3 H 2.170 0.000 2 479 51 51 PRO HG2 H 1.787 0.000 2 480 51 51 PRO HG3 H 1.961 0.000 2 481 51 51 PRO HD2 H 3.730 0.000 2 482 51 51 PRO HD3 H 3.696 0.000 2 483 51 51 PRO C C 176.413 0.000 1 484 51 51 PRO CA C 63.685 0.000 1 485 51 51 PRO CB C 32.979 0.000 1 486 51 51 PRO CG C 28.109 0.000 1 487 51 51 PRO CD C 51.321 0.000 1 488 52 52 VAL H H 8.108 0.000 1 489 52 52 VAL HA H 4.043 0.000 1 490 52 52 VAL HB H 1.959 0.000 1 491 52 52 VAL HG1 H 0.867 0.000 1 492 52 52 VAL HG2 H 0.867 0.000 1 493 52 52 VAL C C 175.799 0.000 1 494 52 52 VAL CA C 62.812 0.000 1 495 52 52 VAL CB C 33.842 0.000 1 496 52 52 VAL CG1 C 21.518 0.000 2 497 52 52 VAL CG2 C 21.122 0.000 2 498 52 52 VAL N N 119.857 0.000 1 499 53 53 PHE H H 8.347 0.000 1 500 53 53 PHE HA H 4.730 0.000 1 501 53 53 PHE HB2 H 3.071 0.000 2 502 53 53 PHE HB3 H 3.102 0.000 2 503 53 53 PHE C C 175.626 0.000 1 504 53 53 PHE CA C 58.196 0.000 1 505 53 53 PHE CB C 40.651 0.000 1 506 53 53 PHE N N 124.114 0.000 1 507 54 54 THR H H 8.118 0.000 1 508 54 54 THR HA H 4.101 0.000 1 509 54 54 THR HB H 4.199 0.000 1 510 54 54 THR HG2 H 1.149 0.000 1 511 54 54 THR C C 173.946 0.000 1 512 54 54 THR CA C 62.101 0.000 1 513 54 54 THR CB C 70.731 0.000 1 514 54 54 THR CG2 C 22.143 0.000 1 515 54 54 THR N N 116.823 0.000 1 516 55 55 LEU H H 8.236 0.000 1 517 55 55 LEU HA H 4.386 0.000 1 518 55 55 LEU HB2 H 1.601 0.000 2 519 55 55 LEU HB3 H 1.538 0.000 2 520 55 55 LEU HG H 1.286 0.000 1 521 55 55 LEU HD1 H 0.907 0.000 2 522 55 55 LEU HD2 H 0.896 0.000 2 523 55 55 LEU C C 177.171 0.000 1 524 55 55 LEU CA C 56.179 0.000 1 525 55 55 LEU CB C 43.055 0.000 1 526 55 55 LEU CG C 25.268 0.000 1 527 55 55 LEU CD1 C 25.268 0.000 2 528 55 55 LEU CD2 C 24.650 0.000 2 529 55 55 LEU N N 124.410 0.002 1 530 56 56 ALA H H 8.234 0.000 1 531 56 56 ALA HA H 4.207 0.000 1 532 56 56 ALA HB H 1.389 0.000 1 533 56 56 ALA C C 177.787 0.000 1 534 56 56 ALA CA C 53.629 0.000 1 535 56 56 ALA CB C 19.995 0.000 1 536 56 56 ALA N N 124.712 0.002 1 537 57 57 GLU H H 8.237 0.000 1 538 57 57 GLU HA H 4.223 0.000 1 539 57 57 GLU HB2 H 1.866 0.000 1 540 57 57 GLU HB3 H 1.866 0.000 1 541 57 57 GLU HG2 H 2.230 0.000 2 542 57 57 GLU HG3 H 2.554 0.000 2 543 57 57 GLU C C 176.389 0.000 1 544 57 57 GLU CA C 57.368 0.000 1 545 57 57 GLU CB C 31.175 0.000 1 546 57 57 GLU CG C 37.146 0.000 1 547 57 57 GLU N N 119.184 0.000 1 548 58 58 LEU H H 8.146 0.000 1 549 58 58 LEU HA H 4.354 0.000 1 550 58 58 LEU HB2 H 1.616 0.000 2 551 58 58 LEU HB3 H 1.530 0.000 2 552 58 58 LEU HG H 1.397 0.000 1 553 58 58 LEU HD1 H 0.875 0.000 2 554 58 58 LEU HD2 H 0.834 0.000 2 555 58 58 LEU C C 177.209 0.000 1 556 58 58 LEU CA C 55.881 0.000 1 557 58 58 LEU CB C 42.877 0.000 1 558 58 58 LEU CG C 27.769 0.000 1 559 58 58 LEU CD1 C 25.268 0.000 2 560 58 58 LEU CD2 C 24.018 0.000 2 561 58 58 LEU N N 122.884 0.000 1 562 59 59 VAL H H 8.056 0.000 1 563 59 59 VAL HA H 4.076 0.000 1 564 59 59 VAL HB H 2.099 0.000 1 565 59 59 VAL HG1 H 0.922 0.000 1 566 59 59 VAL HG2 H 0.922 0.000 1 567 59 59 VAL C C 175.806 0.000 1 568 59 59 VAL CA C 63.442 0.000 1 569 59 59 VAL CB C 33.802 0.000 1 570 59 59 VAL CG1 C 21.518 0.000 2 571 59 59 VAL CG2 C 22.057 0.000 2 572 59 59 VAL N N 120.713 0.000 1 573 60 60 ASN H H 8.377 0.000 1 574 60 60 ASN HA H 4.738 0.000 1 575 60 60 ASN HB2 H 2.761 0.000 2 576 60 60 ASN HB3 H 2.793 0.000 2 577 60 60 ASN C C 174.604 0.000 1 578 60 60 ASN CA C 53.912 0.000 1 579 60 60 ASN CB C 39.828 0.000 1 580 60 60 ASN N N 121.880 0.000 1 581 61 61 ASP H H 8.275 0.000 1 582 61 61 ASP HA H 4.622 0.000 1 583 61 61 ASP HB2 H 2.649 0.000 2 584 61 61 ASP HB3 H 2.706 0.000 2 585 61 61 ASP C C 176.282 0.000 1 586 61 61 ASP CA C 55.275 0.000 1 587 61 61 ASP CB C 42.147 0.000 1 588 61 61 ASP N N 120.323 0.002 1 589 62 62 ILE H H 8.232 0.000 1 590 62 62 ILE HA H 4.242 0.000 1 591 62 62 ILE HB H 1.796 0.000 1 592 62 62 ILE HG12 H 1.352 0.000 2 593 62 62 ILE HG13 H 1.322 0.000 2 594 62 62 ILE HG2 H 1.074 0.000 1 595 62 62 ILE HD1 H 0.835 0.000 1 596 62 62 ILE C C 176.285 0.000 1 597 62 62 ILE CA C 61.939 0.000 1 598 62 62 ILE CB C 39.447 0.000 1 599 62 62 ILE CG1 C 27.769 0.000 1 600 62 62 ILE CG2 C 18.392 0.000 1 601 62 62 ILE CD1 C 14.016 0.000 1 602 62 62 ILE N N 120.509 0.002 1 603 63 63 THR H H 8.328 0.000 1 604 63 63 THR HA H 4.563 0.000 1 605 63 63 THR HB H 4.210 0.000 1 606 63 63 THR HG2 H 1.133 0.000 1 607 63 63 THR C C 172.954 0.000 1 608 63 63 THR CA C 60.659 0.000 1 609 63 63 THR CB C 70.209 0.000 1 610 63 63 THR CG2 C 22.518 0.000 1 611 63 63 THR N N 121.196 0.000 1 612 64 64 PRO HA H 4.364 0.000 1 613 64 64 PRO HB2 H 2.219 0.000 2 614 64 64 PRO HB3 H 2.279 0.000 2 615 64 64 PRO HG2 H 1.949 0.000 2 616 64 64 PRO HG3 H 1.987 0.000 2 617 64 64 PRO HD2 H 3.788 0.000 2 618 64 64 PRO HD3 H 3.739 0.000 2 619 64 64 PRO C C 177.128 0.000 1 620 64 64 PRO CA C 64.228 0.000 1 621 64 64 PRO CB C 33.117 0.000 1 622 64 64 PRO CG C 28.394 0.000 1 623 64 64 PRO CD C 51.524 0.000 1 624 65 65 GLU H H 8.544 0.000 1 625 65 65 GLU HA H 4.174 0.000 1 626 65 65 GLU HB2 H 2.171 0.000 2 627 65 65 GLU HB3 H 1.984 0.000 2 628 65 65 GLU HG2 H 2.260 0.000 2 629 65 65 GLU HG3 H 2.231 0.000 2 630 65 65 GLU C C 176.352 0.000 1 631 65 65 GLU CA C 58.092 0.000 1 632 65 65 GLU CB C 30.761 0.000 1 633 65 65 GLU CG C 37.146 0.000 1 634 65 65 GLU N N 120.355 0.000 1 635 66 66 ASN H H 8.352 0.000 1 636 66 66 ASN HA H 4.664 0.000 1 637 66 66 ASN HB2 H 2.760 0.000 2 638 66 66 ASN HB3 H 2.785 0.000 2 639 66 66 ASN C C 175.081 0.000 1 640 66 66 ASN CA C 53.830 0.000 1 641 66 66 ASN CB C 39.442 0.000 1 642 66 66 ASN N N 118.978 0.000 1 643 67 67 LEU H H 8.088 0.000 1 644 67 67 LEU HA H 4.257 0.000 1 645 67 67 LEU HB2 H 1.508 0.000 1 646 67 67 LEU HB3 H 1.508 0.000 1 647 67 67 LEU HG H 1.471 0.000 1 648 67 67 LEU HD1 H 0.838 0.000 1 649 67 67 LEU HD2 H 0.838 0.000 1 650 67 67 LEU C C 177.171 0.000 1 651 67 67 LEU CA C 56.263 0.000 1 652 67 67 LEU CB C 42.973 0.000 1 653 67 67 LEU CG C 27.690 0.000 1 654 67 67 LEU CD1 C 25.831 0.000 2 655 67 67 LEU CD2 C 24.093 0.000 2 656 67 67 LEU N N 122.289 0.000 1 657 68 68 HIS H H 8.330 0.000 1 658 68 68 HIS C C 174.765 0.000 1 659 68 68 HIS CA C 55.025 0.000 1 660 68 68 HIS CB C 30.695 0.000 1 661 68 68 HIS N N 118.791 0.002 1 662 69 69 GLU H H 8.308 0.000 1 663 69 69 GLU HA H 4.247 0.000 1 664 69 69 GLU HB2 H 2.191 0.000 2 665 69 69 GLU HB3 H 1.887 0.000 2 666 69 69 GLU HG2 H 2.161 0.000 2 667 69 69 GLU HG3 H 2.167 0.000 2 668 69 69 GLU C C 175.986 0.000 1 669 69 69 GLU CA C 57.324 0.000 1 670 69 69 GLU CB C 31.199 0.000 1 671 69 69 GLU CG C 37.146 0.000 1 672 69 69 GLU N N 120.892 0.002 1 673 70 70 ASN H H 8.512 0.000 1 674 70 70 ASN HA H 4.671 0.000 1 675 70 70 ASN HB2 H 2.711 0.000 1 676 70 70 ASN HB3 H 2.711 0.000 1 677 70 70 ASN C C 174.897 0.000 1 678 70 70 ASN CA C 53.932 0.000 1 679 70 70 ASN CB C 39.187 0.000 1 680 70 70 ASN N N 119.883 0.000 1 681 71 71 ILE H H 8.015 0.000 1 682 71 71 ILE HA H 4.027 0.000 1 683 71 71 ILE HB H 1.687 0.000 1 684 71 71 ILE HG12 H 1.294 0.000 2 685 71 71 ILE HG13 H 1.129 0.000 2 686 71 71 ILE HG2 H 0.539 0.000 1 687 71 71 ILE HD1 H 0.960 0.000 1 688 71 71 ILE C C 175.457 0.000 1 689 71 71 ILE CA C 61.842 0.000 1 690 71 71 ILE CB C 39.817 0.000 1 691 71 71 ILE CG1 C 27.769 0.000 1 692 71 71 ILE CG2 C 17.767 0.000 1 693 71 71 ILE CD1 C 14.016 0.000 1 694 71 71 ILE N N 121.195 0.000 1 695 72 72 ASP H H 8.264 0.000 1 696 72 72 ASP HA H 4.611 0.000 1 697 72 72 ASP HB2 H 2.595 0.000 2 698 72 72 ASP HB3 H 2.674 0.000 2 699 72 72 ASP C C 175.880 0.000 1 700 72 72 ASP CA C 54.445 0.000 1 701 72 72 ASP CB C 41.522 0.000 1 702 72 72 ASP N N 123.905 0.000 1 703 73 73 TRP H H 8.130 0.000 1 704 73 73 TRP HA H 4.514 0.000 1 705 73 73 TRP HB2 H 3.278 0.000 1 706 73 73 TRP HB3 H 3.278 0.000 1 707 73 73 TRP HD1 H 7.237 0.000 1 708 73 73 TRP HE3 H 7.611 0.000 1 709 73 73 TRP C C 176.627 0.000 1 710 73 73 TRP CA C 58.058 0.000 1 711 73 73 TRP CB C 30.487 0.000 1 712 73 73 TRP N N 122.875 0.002 1 713 74 74 GLY H H 8.267 0.000 1 714 74 74 GLY HA2 H 3.852 0.000 1 715 74 74 GLY HA3 H 3.852 0.000 1 716 74 74 GLY C C 173.528 0.000 1 717 74 74 GLY CA C 45.876 0.000 1 718 74 74 GLY N N 109.863 0.000 1 719 75 75 GLU H H 8.125 0.000 1 720 75 75 GLU HA H 4.517 0.000 1 721 75 75 GLU HB2 H 1.878 0.000 1 722 75 75 GLU HB3 H 1.878 0.000 1 723 75 75 GLU HG2 H 2.259 0.000 1 724 75 75 GLU HG3 H 2.259 0.000 1 725 75 75 GLU C C 174.611 0.000 1 726 75 75 GLU CA C 54.905 0.000 1 727 75 75 GLU CB C 30.577 0.000 1 728 75 75 GLU CG C 36.736 0.000 1 729 75 75 GLU N N 121.722 0.000 1 730 76 76 PRO HA H 4.386 0.000 1 731 76 76 PRO HB2 H 2.312 0.000 2 732 76 76 PRO HB3 H 1.893 0.000 2 733 76 76 PRO HG2 H 1.961 0.000 2 734 76 76 PRO HG3 H 1.984 0.000 2 735 76 76 PRO HD2 H 3.746 0.000 2 736 76 76 PRO HD3 H 3.740 0.000 2 737 76 76 PRO C C 177.108 0.000 1 738 76 76 PRO CA C 64.282 0.000 1 739 76 76 PRO CB C 32.478 0.000 1 740 76 76 PRO CG C 28.394 0.000 1 741 76 76 PRO CD C 51.524 0.000 1 742 77 77 LYS H H 8.460 0.000 1 743 77 77 LYS HA H 4.307 0.000 1 744 77 77 LYS HB2 H 1.585 0.000 2 745 77 77 LYS HB3 H 1.697 0.000 2 746 77 77 LYS HG2 H 1.438 0.000 2 747 77 77 LYS HG3 H 1.417 0.000 2 748 77 77 LYS HD2 H 1.732 0.000 2 749 77 77 LYS HD3 H 1.613 0.000 2 750 77 77 LYS HE2 H 3.099 0.000 2 751 77 77 LYS HE3 H 2.915 0.000 2 752 77 77 LYS C C 176.451 0.000 1 753 77 77 LYS CA C 57.067 0.000 1 754 77 77 LYS CB C 33.726 0.000 1 755 77 77 LYS CG C 25.268 0.000 1 756 77 77 LYS CD C 30.269 0.000 1 757 77 77 LYS CE C 42.772 0.000 1 758 77 77 LYS N N 121.579 0.000 1 759 78 78 ASP H H 8.234 0.000 1 760 78 78 ASP HA H 4.566 0.000 1 761 78 78 ASP HB2 H 2.658 0.000 2 762 78 78 ASP HB3 H 2.579 0.000 2 763 78 78 ASP C C 175.859 0.000 1 764 78 78 ASP CA C 57.144 0.000 1 765 78 78 ASP CB C 41.720 0.000 1 766 78 78 ASP N N 120.069 0.000 1 767 79 79 LYS H H 8.106 0.000 1 768 79 79 LYS HA H 4.226 0.000 1 769 79 79 LYS HB2 H 1.675 0.000 2 770 79 79 LYS HB3 H 1.623 0.000 2 771 79 79 LYS HG2 H 1.362 0.000 2 772 79 79 LYS HG3 H 1.374 0.000 2 773 79 79 LYS HD2 H 1.861 0.000 1 774 79 79 LYS HD3 H 1.861 0.000 1 775 79 79 LYS HE2 H 2.937 0.000 2 776 79 79 LYS HE3 H 2.910 0.000 2 777 79 79 LYS C C 176.280 0.000 1 778 79 79 LYS CA C 57.218 0.000 1 779 79 79 LYS CB C 33.841 0.000 1 780 79 79 LYS CG C 25.894 0.000 1 781 79 79 LYS CD C 29.394 0.000 1 782 79 79 LYS CE C 42.772 0.000 1 783 79 79 LYS N N 120.679 0.000 1 784 80 80 GLU H H 8.423 0.000 1 785 80 80 GLU HA H 4.208 0.000 1 786 80 80 GLU HB2 H 2.187 0.000 2 787 80 80 GLU HB3 H 1.935 0.000 2 788 80 80 GLU HG2 H 2.151 0.000 2 789 80 80 GLU HG3 H 2.179 0.000 2 790 80 80 GLU C C 175.885 0.000 1 791 80 80 GLU CA C 57.370 0.000 1 792 80 80 GLU CB C 31.049 0.000 1 793 80 80 GLU CG C 37.146 0.000 1 794 80 80 GLU N N 122.215 0.000 1 795 81 81 VAL H H 7.902 0.000 1 796 81 81 VAL HA H 4.071 0.000 1 797 81 81 VAL HB H 1.956 0.000 1 798 81 81 VAL HG1 H 0.820 0.000 2 799 81 81 VAL HG2 H 0.793 0.000 2 800 81 81 VAL C C 174.644 0.000 1 801 81 81 VAL CA C 62.592 0.000 1 802 81 81 VAL CB C 33.886 0.000 1 803 81 81 VAL CG1 C 21.518 0.000 2 804 81 81 VAL CG2 C 20.842 0.000 2 805 81 81 VAL N N 120.348 0.000 1 806 82 82 TRP H H 7.741 0.000 1 807 82 82 TRP HA H 4.502 0.000 1 808 82 82 TRP HD1 H 7.146 0.000 1 809 82 82 TRP HE3 H 7.641 0.000 1 810 82 82 TRP C C 180.875 0.000 1 811 82 82 TRP CA C 59.171 0.000 1 812 82 82 TRP CB C 31.198 0.000 1 813 82 82 TRP N N 130.074 0.000 1 stop_ save_