data_25086 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; truncated EcMazE ; _BMRB_accession_number 25086 _BMRB_flat_file_name bmr25086.str _Entry_type original _Submission_date 2014-07-12 _Accession_date 2014-07-12 _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 Zorzini Valentina . . 2 Buts Lieven . . 3 Loris Remy . . 4 'van Nuland' Nico A.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 362 "13C chemical shifts" 269 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-02 original author . 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'truncated EcMazE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'truncated EcMazE_1' $truncEcMazE 'truncated EcMazE_2' $truncEcMazE 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_truncEcMazE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common truncEcMazE _Molecular_mass 7675.774 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; NHKVHHHHHHMSDDDDKGIH SSVKRWGNSPAVRIPATLMQ ALNLNIDDEVKIDLVDGKLI IEPVRKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -16 ASN 2 -15 HIS 3 -14 LYS 4 -13 VAL 5 -12 HIS 6 -11 HIS 7 -10 HIS 8 -9 HIS 9 -8 HIS 10 -7 HIS 11 -6 MET 12 -5 SER 13 -4 ASP 14 -3 ASP 15 -2 ASP 16 -1 ASP 17 0 LYS 18 1 GLY 19 2 ILE 20 3 HIS 21 4 SER 22 5 SER 23 6 VAL 24 7 LYS 25 8 ARG 26 9 TRP 27 10 GLY 28 11 ASN 29 12 SER 30 13 PRO 31 14 ALA 32 15 VAL 33 16 ARG 34 17 ILE 35 18 PRO 36 19 ALA 37 20 THR 38 21 LEU 39 22 MET 40 23 GLN 41 24 ALA 42 25 LEU 43 26 ASN 44 27 LEU 45 28 ASN 46 29 ILE 47 30 ASP 48 31 ASP 49 32 GLU 50 33 VAL 51 34 LYS 52 35 ILE 53 36 ASP 54 37 LEU 55 38 VAL 56 39 ASP 57 40 GLY 58 41 LYS 59 42 LEU 60 43 ILE 61 44 ILE 62 45 GLU 63 46 PRO 64 47 VAL 65 48 ARG 66 49 LYS 67 50 GLU 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 25092 entity_1 100.00 67 100.00 100.00 1.56e-38 BMRB 25093 full_EcMazE_free 73.13 82 100.00 100.00 8.88e-25 BMRB 25094 full_EcMazE-DNA 73.13 82 100.00 100.00 8.88e-25 PDB 1MVF "Maze Addiction Antidote" 73.13 82 100.00 100.00 8.88e-25 PDB 1UB4 "Crystal Structure Of Mazef Complex" 73.13 85 100.00 100.00 1.54e-24 PDB 2MRN "Structure Of Truncated Ecmaze" 100.00 67 100.00 100.00 1.56e-38 PDB 2MRU "Structure Of Truncated Ecmaze-dna Complex" 100.00 67 100.00 100.00 1.56e-38 DBJ BAA41177 "ChpAI [Escherichia coli]" 73.13 82 100.00 100.00 8.88e-25 DBJ BAB37066 "suppressor of ChpA inhibitory function [Escherichia coli O157:H7 str. Sakai]" 73.13 82 100.00 100.00 8.88e-25 DBJ BAE76857 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" 73.13 82 100.00 100.00 8.88e-25 DBJ BAG78565 "suppressor of inhibitor protein [Escherichia coli SE11]" 73.13 82 100.00 100.00 8.88e-25 DBJ BAI27044 "antitoxin ChpR of the ChpA-ChpR toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]" 73.13 82 100.00 100.00 8.88e-25 EMBL CAP77216 "PemI-like protein 1 [Escherichia coli LF82]" 73.13 82 100.00 100.00 8.88e-25 EMBL CAQ33107 "MazE antitoxin of the MazF-MazE toxin-antitoxin system, subunit of MazE-MazF complex [Escherichia coli BL21(DE3)]" 73.13 82 100.00 100.00 8.88e-25 EMBL CAQ87849 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia fergusonii ATCC 35469]" 73.13 82 100.00 100.00 8.88e-25 EMBL CAQ99711 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli IAI1]" 73.13 82 100.00 100.00 8.88e-25 EMBL CAR04293 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli S88]" 73.13 82 100.00 100.00 8.88e-25 GB AAA03238 "homologous to plasmid R100 pemI gene [Escherichia coli]" 73.13 82 100.00 100.00 8.88e-25 GB AAA69293 "pemI-like protein 1 [Escherichia coli str. K-12 substr. MG1655]" 73.13 82 100.00 100.00 8.88e-25 GB AAC75825 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 73.13 82 100.00 100.00 8.88e-25 GB AAG57896 "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Escherichia coli O157:H7 str. EDL933]" 73.13 82 100.00 100.00 8.88e-25 GB AAZ89539 "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Shigella sonnei Ss046]" 73.13 82 100.00 100.00 8.88e-25 REF NP_311670 "antitoxin MazE [Escherichia coli O157:H7 str. Sakai]" 73.13 82 100.00 100.00 8.88e-25 REF NP_417263 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 73.13 82 100.00 100.00 8.88e-25 REF WP_000581935 "antitoxin MazE [Escherichia coli]" 73.13 82 97.96 97.96 1.13e-23 REF WP_000581936 "antitoxin MazE [Escherichia coli]" 73.13 82 100.00 100.00 1.07e-24 REF WP_000581937 "MULTISPECIES: antitoxin MazE [Proteobacteria]" 73.13 82 100.00 100.00 8.88e-25 SP P0AE72 "RecName: Full=Antitoxin MazE" 73.13 82 100.00 100.00 8.88e-25 SP P0AE73 "RecName: Full=Antitoxin MazE" 73.13 82 100.00 100.00 8.88e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $truncEcMazE '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 $truncEcMazE '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 $truncEcMazE 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 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_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _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_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C 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 'truncated 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 -16 1 ASN HB2 H 2.772 0.002 1 2 -16 1 ASN HB3 H 2.772 0.002 1 3 -16 1 ASN HD21 H 7.644 0.002 1 4 -16 1 ASN HD22 H 6.940 0.001 1 5 -16 1 ASN CA C 53.114 0.041 1 6 -16 1 ASN CB C 38.857 0.021 1 7 -16 1 ASN ND2 N 112.962 0.013 1 8 -15 2 HIS HA H 4.607 0.000 1 9 -15 2 HIS HB2 H 3.049 0.000 2 10 -15 2 HIS HB3 H 3.165 0.000 2 11 -15 2 HIS C C 174.805 0.000 1 12 -15 2 HIS CA C 56.098 0.000 1 13 -15 2 HIS CB C 30.380 0.031 1 14 -14 3 LYS H H 8.354 0.001 1 15 -14 3 LYS HA H 4.243 0.003 1 16 -14 3 LYS HB2 H 1.677 0.002 1 17 -14 3 LYS HB3 H 1.677 0.002 1 18 -14 3 LYS HG2 H 1.282 0.000 1 19 -14 3 LYS HG3 H 1.282 0.000 1 20 -14 3 LYS C C 176.150 0.000 1 21 -14 3 LYS CA C 56.348 0.043 1 22 -14 3 LYS CB C 32.985 0.026 1 23 -14 3 LYS CG C 24.670 0.000 1 24 -14 3 LYS CD C 28.987 0.000 1 25 -14 3 LYS CE C 42.071 0.000 1 26 -14 3 LYS N N 122.750 0.027 1 27 -13 4 VAL H H 8.098 0.002 1 28 -13 4 VAL HA H 3.978 0.001 1 29 -13 4 VAL HB H 1.895 0.003 1 30 -13 4 VAL HG1 H 0.727 0.000 2 31 -13 4 VAL HG2 H 0.821 0.002 2 32 -13 4 VAL C C 175.611 0.000 1 33 -13 4 VAL CA C 62.148 0.043 1 34 -13 4 VAL CB C 32.815 0.031 1 35 -13 4 VAL CG1 C 20.759 0.000 1 36 -13 4 VAL CG2 C 20.759 0.000 1 37 -13 4 VAL N N 121.546 0.047 1 38 -12 5 HIS H H 8.438 0.002 1 39 -12 5 HIS CA C 55.526 0.000 1 40 -12 5 HIS CB C 30.440 0.000 1 41 -12 5 HIS N N 123.329 0.008 1 42 -7 10 HIS HA H 4.606 0.003 1 43 -7 10 HIS HB2 H 3.162 0.000 2 44 -7 10 HIS HB3 H 3.082 0.000 2 45 -7 10 HIS C C 174.714 0.000 1 46 -7 10 HIS CA C 55.981 0.000 1 47 -7 10 HIS CB C 29.905 0.031 1 48 -6 11 MET H H 8.520 0.003 1 49 -6 11 MET HA H 4.453 0.002 1 50 -6 11 MET HB2 H 1.959 0.009 2 51 -6 11 MET HB3 H 2.066 0.003 2 52 -6 11 MET HG2 H 2.453 0.001 2 53 -6 11 MET HG3 H 2.518 0.000 2 54 -6 11 MET HE H 2.043 0.000 1 55 -6 11 MET C C 176.091 0.000 1 56 -6 11 MET CA C 55.658 0.031 1 57 -6 11 MET CB C 32.952 0.021 1 58 -6 11 MET CG C 32.027 0.063 1 59 -6 11 MET CE C 16.910 0.000 1 60 -6 11 MET N N 122.431 0.015 1 61 -5 12 SER H H 8.410 0.001 1 62 -5 12 SER HA H 4.444 0.004 1 63 -5 12 SER HB2 H 3.891 0.001 2 64 -5 12 SER HB3 H 3.832 0.002 2 65 -5 12 SER C C 174.462 0.000 1 66 -5 12 SER CA C 58.379 0.068 1 67 -5 12 SER CB C 63.989 0.035 1 68 -5 12 SER N N 116.616 0.012 1 69 -4 13 ASP H H 8.429 0.001 1 70 -4 13 ASP HA H 4.602 0.002 1 71 -4 13 ASP HB2 H 2.623 0.000 2 72 -4 13 ASP HB3 H 2.712 0.002 2 73 -4 13 ASP C C 176.198 0.000 1 74 -4 13 ASP CA C 54.780 0.050 1 75 -4 13 ASP CB C 41.117 0.014 1 76 -4 13 ASP N N 122.320 0.023 1 77 -3 14 ASP H H 8.206 0.002 1 78 -3 14 ASP HA H 4.564 0.003 1 79 -3 14 ASP HB2 H 2.582 0.001 2 80 -3 14 ASP HB3 H 2.696 0.000 2 81 -3 14 ASP C C 176.246 0.000 1 82 -3 14 ASP CA C 54.729 0.037 1 83 -3 14 ASP CB C 41.194 0.034 1 84 -3 14 ASP N N 119.793 0.027 1 85 -2 15 ASP H H 8.170 0.001 1 86 -2 15 ASP HA H 4.567 0.007 1 87 -2 15 ASP HB2 H 2.637 0.000 2 88 -2 15 ASP HB3 H 2.710 0.000 2 89 -2 15 ASP C C 176.053 0.000 1 90 -2 15 ASP CA C 54.738 0.044 1 91 -2 15 ASP CB C 41.244 0.056 1 92 -2 15 ASP N N 120.270 0.008 1 93 -1 16 ASP H H 8.225 0.001 1 94 -1 16 ASP HA H 4.590 0.008 1 95 -1 16 ASP HB2 H 2.757 0.000 2 96 -1 16 ASP HB3 H 2.670 0.000 2 97 -1 16 ASP C C 176.306 0.000 1 98 -1 16 ASP CA C 54.415 0.056 1 99 -1 16 ASP CB C 41.104 0.035 1 100 -1 16 ASP N N 120.279 0.017 1 101 0 17 LYS H H 8.251 0.001 1 102 0 17 LYS HA H 4.385 0.001 1 103 0 17 LYS HB2 H 1.801 0.002 2 104 0 17 LYS HB3 H 1.931 0.002 2 105 0 17 LYS HG2 H 1.454 0.000 1 106 0 17 LYS HG3 H 1.454 0.000 1 107 0 17 LYS HD2 H 1.662 0.000 1 108 0 17 LYS HD3 H 1.662 0.000 1 109 0 17 LYS C C 177.017 0.000 1 110 0 17 LYS CA C 56.097 0.023 1 111 0 17 LYS CB C 32.969 0.018 1 112 0 17 LYS CG C 24.735 0.000 1 113 0 17 LYS CD C 28.868 0.000 1 114 0 17 LYS CE C 42.233 0.000 1 115 0 17 LYS N N 121.408 0.018 1 116 1 18 GLY H H 8.370 0.002 1 117 1 18 GLY HA2 H 3.844 0.003 2 118 1 18 GLY HA3 H 3.988 0.001 2 119 1 18 GLY C C 173.630 0.000 1 120 1 18 GLY CA C 45.285 0.031 1 121 1 18 GLY N N 109.054 0.014 1 122 2 19 ILE H H 8.579 0.003 1 123 2 19 ILE HA H 4.297 0.002 1 124 2 19 ILE HB H 1.876 0.004 1 125 2 19 ILE HG12 H 1.515 0.005 2 126 2 19 ILE HG13 H 1.181 0.004 2 127 2 19 ILE HG2 H 0.867 0.005 1 128 2 19 ILE HD1 H 0.844 0.006 1 129 2 19 ILE C C 175.993 0.000 1 130 2 19 ILE CA C 60.832 0.044 1 131 2 19 ILE CB C 39.733 0.039 1 132 2 19 ILE CG1 C 27.591 0.000 1 133 2 19 ILE CG2 C 17.738 0.035 1 134 2 19 ILE CD1 C 13.462 0.021 1 135 2 19 ILE N N 120.862 0.027 1 136 3 20 HIS H H 8.920 0.003 1 137 3 20 HIS HA H 5.234 0.004 1 138 3 20 HIS HB2 H 3.153 0.004 2 139 3 20 HIS HB3 H 3.274 0.008 2 140 3 20 HIS HD2 H 7.111 0.000 1 141 3 20 HIS C C 174.751 0.000 1 142 3 20 HIS CA C 55.285 0.062 1 143 3 20 HIS CB C 30.076 0.009 1 144 3 20 HIS N N 124.483 0.014 1 145 4 21 SER H H 8.925 0.002 1 146 4 21 SER HA H 4.712 0.007 1 147 4 21 SER HB2 H 3.432 0.003 2 148 4 21 SER HB3 H 3.768 0.004 2 149 4 21 SER C C 174.112 0.000 1 150 4 21 SER CA C 56.102 0.043 1 151 4 21 SER CB C 64.679 0.034 1 152 4 21 SER N N 117.417 0.010 1 153 5 22 SER H H 8.623 0.002 1 154 5 22 SER HA H 5.390 0.003 1 155 5 22 SER HB2 H 3.536 0.004 2 156 5 22 SER HB3 H 3.820 0.003 2 157 5 22 SER C C 173.075 0.000 1 158 5 22 SER CA C 57.153 0.036 1 159 5 22 SER CB C 65.752 0.023 1 160 5 22 SER N N 114.372 0.013 1 161 6 23 VAL H H 8.384 0.002 1 162 6 23 VAL HA H 4.169 0.004 1 163 6 23 VAL HB H 2.137 0.003 1 164 6 23 VAL HG1 H 0.903 0.004 2 165 6 23 VAL HG2 H 0.793 0.003 2 166 6 23 VAL C C 175.872 0.000 1 167 6 23 VAL CA C 62.746 0.036 1 168 6 23 VAL CB C 31.497 0.063 1 169 6 23 VAL CG1 C 22.689 0.025 2 170 6 23 VAL CG2 C 21.625 0.050 2 171 6 23 VAL N N 121.311 0.014 1 172 7 24 LYS H H 9.042 0.002 1 173 7 24 LYS HA H 4.965 0.005 1 174 7 24 LYS HB2 H 1.874 0.004 2 175 7 24 LYS HB3 H 2.248 0.004 2 176 7 24 LYS HG2 H 1.559 0.006 1 177 7 24 LYS HG3 H 1.559 0.006 1 178 7 24 LYS HD2 H 1.749 0.006 2 179 7 24 LYS HD3 H 1.676 0.002 2 180 7 24 LYS HE2 H 2.915 0.001 2 181 7 24 LYS HE3 H 3.038 0.001 2 182 7 24 LYS C C 174.655 0.000 1 183 7 24 LYS CA C 53.609 0.038 1 184 7 24 LYS CB C 36.574 0.029 1 185 7 24 LYS CG C 24.549 0.000 1 186 7 24 LYS CD C 28.355 0.018 1 187 7 24 LYS CE C 42.162 0.000 1 188 7 24 LYS N N 128.341 0.014 1 189 8 25 ARG H H 8.791 0.003 1 190 8 25 ARG HA H 4.364 0.004 1 191 8 25 ARG HB2 H 1.589 0.005 2 192 8 25 ARG HB3 H 1.939 0.003 2 193 8 25 ARG HG2 H 1.205 0.008 2 194 8 25 ARG HG3 H 1.395 0.005 2 195 8 25 ARG HD2 H 3.198 0.011 2 196 8 25 ARG HD3 H 3.249 0.011 2 197 8 25 ARG HE H 7.330 0.005 1 198 8 25 ARG C C 174.148 0.000 1 199 8 25 ARG CA C 56.176 0.037 1 200 8 25 ARG CB C 31.506 0.045 1 201 8 25 ARG CG C 27.913 0.027 1 202 8 25 ARG CD C 43.535 0.037 1 203 8 25 ARG N N 120.527 0.008 1 204 8 25 ARG NE N 83.770 0.016 1 205 9 26 TRP H H 8.994 0.004 1 206 9 26 TRP HA H 4.652 0.002 1 207 9 26 TRP HB2 H 0.678 0.004 2 208 9 26 TRP HB3 H 2.344 0.004 2 209 9 26 TRP HD1 H 6.415 0.002 1 210 9 26 TRP HE1 H 9.709 0.002 1 211 9 26 TRP HE3 H 6.502 0.009 1 212 9 26 TRP HZ2 H 7.403 0.001 1 213 9 26 TRP HZ3 H 6.775 0.004 1 214 9 26 TRP HH2 H 6.771 0.002 1 215 9 26 TRP C C 176.351 0.000 1 216 9 26 TRP CA C 53.037 0.018 1 217 9 26 TRP CB C 28.066 0.044 1 218 9 26 TRP CD1 C 122.831 0.000 1 219 9 26 TRP CE3 C 119.646 0.000 1 220 9 26 TRP CZ2 C 114.426 0.000 1 221 9 26 TRP CZ3 C 124.053 0.000 1 222 9 26 TRP CH2 C 124.292 0.000 1 223 9 26 TRP N N 131.164 0.014 1 224 9 26 TRP NE1 N 127.859 0.021 1 225 10 27 GLY H H 9.134 0.004 1 226 10 27 GLY HA2 H 3.545 0.006 2 227 10 27 GLY HA3 H 3.815 0.003 2 228 10 27 GLY C C 173.798 0.000 1 229 10 27 GLY CA C 47.324 0.044 1 230 10 27 GLY N N 117.757 0.026 1 231 11 28 ASN H H 8.667 0.004 1 232 11 28 ASN HA H 4.769 0.003 1 233 11 28 ASN HB2 H 2.716 0.003 2 234 11 28 ASN HB3 H 2.837 0.003 2 235 11 28 ASN HD21 H 6.849 0.003 1 236 11 28 ASN HD22 H 7.545 0.002 1 237 11 28 ASN C C 175.190 0.000 1 238 11 28 ASN CA C 52.742 0.027 1 239 11 28 ASN CB C 39.310 0.030 1 240 11 28 ASN N N 125.396 0.000 1 241 11 28 ASN ND2 N 112.741 0.018 1 242 12 29 SER H H 7.798 0.002 1 243 12 29 SER HA H 5.038 0.002 1 244 12 29 SER HB2 H 3.627 0.007 2 245 12 29 SER HB3 H 3.707 0.001 2 246 12 29 SER CA C 56.293 0.000 1 247 12 29 SER CB C 65.254 0.033 1 248 12 29 SER N N 115.939 0.014 1 249 13 30 PRO HA H 4.863 0.006 1 250 13 30 PRO HB2 H 1.993 0.001 2 251 13 30 PRO HB3 H 1.933 0.003 2 252 13 30 PRO HG2 H 1.931 0.002 2 253 13 30 PRO HG3 H 2.334 0.003 2 254 13 30 PRO HD2 H 3.865 0.004 2 255 13 30 PRO HD3 H 3.995 0.004 2 256 13 30 PRO C C 177.322 0.000 1 257 13 30 PRO CA C 62.129 0.038 1 258 13 30 PRO CB C 32.618 0.009 1 259 13 30 PRO CG C 27.837 0.016 1 260 13 30 PRO CD C 50.834 0.064 1 261 14 31 ALA H H 9.419 0.003 1 262 14 31 ALA HA H 5.289 0.004 1 263 14 31 ALA HB H 1.334 0.003 1 264 14 31 ALA C C 174.888 0.000 1 265 14 31 ALA CA C 51.770 0.018 1 266 14 31 ALA CB C 24.271 0.031 1 267 14 31 ALA N N 125.096 0.023 1 268 15 32 VAL H H 8.491 0.002 1 269 15 32 VAL HA H 4.741 0.005 1 270 15 32 VAL HB H 1.785 0.008 1 271 15 32 VAL HG1 H 0.835 0.003 1 272 15 32 VAL HG2 H 0.835 0.003 1 273 15 32 VAL C C 175.375 0.000 1 274 15 32 VAL CA C 59.832 0.036 1 275 15 32 VAL CB C 35.541 0.053 1 276 15 32 VAL CG1 C 21.064 0.011 1 277 15 32 VAL CG2 C 21.064 0.011 1 278 15 32 VAL N N 116.316 0.024 1 279 16 33 ARG H H 8.812 0.003 1 280 16 33 ARG HA H 4.733 0.005 1 281 16 33 ARG HB2 H 1.660 0.006 1 282 16 33 ARG HB3 H 1.660 0.006 1 283 16 33 ARG HG2 H 1.665 0.005 2 284 16 33 ARG HG3 H 1.283 0.005 2 285 16 33 ARG HD2 H 2.833 0.003 2 286 16 33 ARG HD3 H 2.770 0.002 2 287 16 33 ARG C C 176.071 0.000 1 288 16 33 ARG CA C 56.204 0.044 1 289 16 33 ARG CB C 30.493 0.043 1 290 16 33 ARG CG C 29.430 0.045 1 291 16 33 ARG CD C 43.113 0.072 1 292 16 33 ARG N N 125.595 0.016 1 293 17 34 ILE H H 8.020 0.003 1 294 17 34 ILE HA H 4.395 0.002 1 295 17 34 ILE HB H 1.749 0.002 1 296 17 34 ILE HG12 H 1.327 0.003 2 297 17 34 ILE HG13 H 1.071 0.003 2 298 17 34 ILE HG2 H 0.771 0.004 1 299 17 34 ILE HD1 H 0.583 0.006 1 300 17 34 ILE CA C 56.591 0.000 1 301 17 34 ILE CB C 38.781 0.000 1 302 17 34 ILE CG1 C 26.843 0.022 1 303 17 34 ILE CG2 C 17.202 0.012 1 304 17 34 ILE CD1 C 10.790 0.004 1 305 17 34 ILE N N 123.572 0.015 1 306 18 35 PRO HA H 4.391 0.002 1 307 18 35 PRO HB2 H 1.787 0.007 2 308 18 35 PRO HB3 H 2.561 0.005 2 309 18 35 PRO HG2 H 1.932 0.005 2 310 18 35 PRO HG3 H 2.075 0.005 2 311 18 35 PRO HD2 H 3.373 0.003 2 312 18 35 PRO HD3 H 4.102 0.004 2 313 18 35 PRO C C 177.860 0.000 1 314 18 35 PRO CA C 62.868 0.063 1 315 18 35 PRO CB C 32.836 0.030 1 316 18 35 PRO CG C 27.894 0.025 1 317 18 35 PRO CD C 50.918 0.034 1 318 19 36 ALA H H 8.975 0.002 1 319 19 36 ALA HA H 3.938 0.002 1 320 19 36 ALA HB H 1.500 0.004 1 321 19 36 ALA C C 180.059 0.000 1 322 19 36 ALA CA C 55.875 0.056 1 323 19 36 ALA CB C 18.300 0.042 1 324 19 36 ALA N N 128.602 0.021 1 325 20 37 THR H H 8.263 0.003 1 326 20 37 THR HA H 4.041 0.003 1 327 20 37 THR HB H 4.123 0.000 1 328 20 37 THR HG2 H 1.285 0.002 1 329 20 37 THR C C 177.381 0.000 1 330 20 37 THR CA C 64.688 0.066 1 331 20 37 THR CB C 68.155 0.040 1 332 20 37 THR CG2 C 22.531 0.028 1 333 20 37 THR N N 108.352 0.015 1 334 21 38 LEU H H 7.040 0.003 1 335 21 38 LEU HA H 4.226 0.004 1 336 21 38 LEU HB2 H 1.296 0.003 2 337 21 38 LEU HB3 H 1.720 0.002 2 338 21 38 LEU HG H 1.595 0.002 1 339 21 38 LEU HD1 H 0.790 0.008 1 340 21 38 LEU HD2 H 0.790 0.008 1 341 21 38 LEU C C 178.002 0.000 1 342 21 38 LEU CA C 56.943 0.038 1 343 21 38 LEU CB C 41.032 0.028 1 344 21 38 LEU CG C 27.532 0.000 1 345 21 38 LEU CD1 C 22.708 0.034 2 346 21 38 LEU CD2 C 25.834 0.015 2 347 21 38 LEU N N 121.199 0.021 1 348 22 39 MET H H 7.415 0.002 1 349 22 39 MET HA H 4.019 0.004 1 350 22 39 MET HB2 H 2.205 0.003 1 351 22 39 MET HB3 H 2.205 0.003 1 352 22 39 MET HG2 H 2.463 0.004 2 353 22 39 MET HG3 H 2.326 0.005 2 354 22 39 MET HE H 1.729 0.002 1 355 22 39 MET C C 178.951 0.000 1 356 22 39 MET CA C 57.881 0.040 1 357 22 39 MET CB C 30.803 0.032 1 358 22 39 MET CG C 31.993 0.047 1 359 22 39 MET CE C 16.505 0.014 1 360 22 39 MET N N 117.150 0.017 1 361 23 40 GLN H H 7.953 0.002 1 362 23 40 GLN HA H 4.160 0.002 1 363 23 40 GLN HB2 H 2.095 0.005 1 364 23 40 GLN HB3 H 2.095 0.005 1 365 23 40 GLN HG2 H 2.389 0.004 2 366 23 40 GLN HG3 H 2.475 0.005 2 367 23 40 GLN HE21 H 6.791 0.003 1 368 23 40 GLN HE22 H 7.435 0.002 1 369 23 40 GLN C C 179.589 0.000 1 370 23 40 GLN CA C 58.515 0.018 1 371 23 40 GLN CB C 28.288 0.064 1 372 23 40 GLN CG C 33.917 0.034 1 373 23 40 GLN N N 116.690 0.022 1 374 23 40 GLN NE2 N 111.372 0.011 1 375 24 41 ALA H H 7.617 0.002 1 376 24 41 ALA HA H 4.108 0.002 1 377 24 41 ALA HB H 1.471 0.002 1 378 24 41 ALA C C 179.010 0.000 1 379 24 41 ALA CA C 54.745 0.041 1 380 24 41 ALA CB C 18.719 0.031 1 381 24 41 ALA N N 122.104 0.012 1 382 25 42 LEU H H 7.381 0.002 1 383 25 42 LEU HA H 4.306 0.006 1 384 25 42 LEU HB2 H 1.611 0.002 1 385 25 42 LEU HB3 H 1.611 0.002 1 386 25 42 LEU HG H 1.701 0.003 1 387 25 42 LEU HD1 H 0.702 0.005 1 388 25 42 LEU HD2 H 0.702 0.005 1 389 25 42 LEU C C 175.862 0.000 1 390 25 42 LEU CA C 54.009 0.018 1 391 25 42 LEU CB C 43.617 0.040 1 392 25 42 LEU CG C 27.007 0.023 1 393 25 42 LEU CD1 C 23.961 0.014 2 394 25 42 LEU CD2 C 25.190 0.022 2 395 25 42 LEU N N 115.630 0.023 1 396 26 43 ASN H H 7.966 0.003 1 397 26 43 ASN HA H 4.289 0.003 1 398 26 43 ASN HB2 H 2.655 0.004 2 399 26 43 ASN HB3 H 3.118 0.003 2 400 26 43 ASN HD21 H 6.769 0.003 1 401 26 43 ASN HD22 H 7.517 0.003 1 402 26 43 ASN C C 173.478 0.000 1 403 26 43 ASN CA C 54.193 0.065 1 404 26 43 ASN CB C 37.358 0.026 1 405 26 43 ASN N N 118.019 0.018 1 406 26 43 ASN ND2 N 111.906 0.298 1 407 27 44 LEU H H 8.023 0.001 1 408 27 44 LEU HA H 4.583 0.002 1 409 27 44 LEU HB2 H 1.536 0.008 2 410 27 44 LEU HB3 H 1.473 0.002 2 411 27 44 LEU HG H 1.543 0.004 1 412 27 44 LEU HD1 H 0.843 0.001 2 413 27 44 LEU HD2 H 0.786 0.002 2 414 27 44 LEU C C 174.995 0.000 1 415 27 44 LEU CA C 53.740 0.052 1 416 27 44 LEU CB C 46.165 0.018 1 417 27 44 LEU CG C 26.596 0.007 1 418 27 44 LEU CD1 C 25.156 0.061 2 419 27 44 LEU CD2 C 24.774 0.037 2 420 27 44 LEU N N 118.539 0.011 1 421 28 45 ASN H H 8.889 0.002 1 422 28 45 ASN HA H 4.880 0.004 1 423 28 45 ASN HB2 H 2.579 0.004 1 424 28 45 ASN HB3 H 2.579 0.004 1 425 28 45 ASN HD21 H 6.862 0.003 1 426 28 45 ASN HD22 H 8.021 0.004 1 427 28 45 ASN C C 174.980 0.000 1 428 28 45 ASN CA C 51.344 0.047 1 429 28 45 ASN CB C 42.553 0.036 1 430 28 45 ASN N N 121.416 0.008 1 431 28 45 ASN ND2 N 116.340 0.020 1 432 29 46 ILE H H 8.396 0.003 1 433 29 46 ILE HA H 3.327 0.005 1 434 29 46 ILE HB H 1.731 0.006 1 435 29 46 ILE HG12 H 1.234 0.005 2 436 29 46 ILE HG13 H 1.496 0.003 2 437 29 46 ILE HG2 H 0.924 0.004 1 438 29 46 ILE HD1 H 0.655 0.004 1 439 29 46 ILE C C 176.499 0.000 1 440 29 46 ILE CA C 63.244 0.032 1 441 29 46 ILE CB C 36.266 0.038 1 442 29 46 ILE CG1 C 28.639 0.041 1 443 29 46 ILE CG2 C 18.529 0.062 1 444 29 46 ILE CD1 C 10.963 0.019 1 445 29 46 ILE N N 120.022 0.009 1 446 30 47 ASP H H 9.114 0.003 1 447 30 47 ASP HA H 4.401 0.002 1 448 30 47 ASP HB2 H 3.343 0.009 2 449 30 47 ASP HB3 H 2.916 0.004 2 450 30 47 ASP C C 175.994 0.000 1 451 30 47 ASP CA C 57.943 0.070 1 452 30 47 ASP CB C 38.815 0.042 1 453 30 47 ASP N N 121.326 0.017 1 454 31 48 ASP H H 8.056 0.002 1 455 31 48 ASP HA H 4.693 0.004 1 456 31 48 ASP HB2 H 2.709 0.003 2 457 31 48 ASP HB3 H 3.007 0.007 2 458 31 48 ASP C C 175.904 0.000 1 459 31 48 ASP CA C 55.292 0.074 1 460 31 48 ASP CB C 41.176 0.033 1 461 31 48 ASP N N 121.764 0.017 1 462 32 49 GLU H H 8.683 0.003 1 463 32 49 GLU HA H 4.696 0.003 1 464 32 49 GLU HB2 H 2.047 0.004 1 465 32 49 GLU HB3 H 2.047 0.004 1 466 32 49 GLU HG2 H 2.607 0.002 2 467 32 49 GLU HG3 H 2.239 0.004 2 468 32 49 GLU C C 176.717 0.000 1 469 32 49 GLU CA C 56.409 0.057 1 470 32 49 GLU CB C 31.304 0.033 1 471 32 49 GLU CG C 37.069 0.040 1 472 32 49 GLU N N 120.895 0.020 1 473 33 50 VAL H H 8.423 0.002 1 474 33 50 VAL HA H 5.006 0.006 1 475 33 50 VAL HB H 1.859 0.002 1 476 33 50 VAL HG1 H 0.425 0.003 2 477 33 50 VAL HG2 H 0.615 0.002 2 478 33 50 VAL C C 173.447 0.000 1 479 33 50 VAL CA C 58.428 0.020 1 480 33 50 VAL CB C 35.764 0.023 1 481 33 50 VAL CG1 C 17.688 0.023 2 482 33 50 VAL CG2 C 22.154 0.029 2 483 33 50 VAL N N 114.605 0.021 1 484 34 51 LYS H H 8.989 0.003 1 485 34 51 LYS HA H 4.767 0.003 1 486 34 51 LYS HB2 H 1.331 0.004 2 487 34 51 LYS HB3 H 1.565 0.006 2 488 34 51 LYS HG2 H 1.086 0.002 1 489 34 51 LYS HG3 H 1.086 0.002 1 490 34 51 LYS HD2 H 1.497 0.000 1 491 34 51 LYS HD3 H 1.497 0.000 1 492 34 51 LYS HE2 H 2.822 0.003 1 493 34 51 LYS HE3 H 2.822 0.003 1 494 34 51 LYS C C 175.062 0.000 1 495 34 51 LYS CA C 54.652 0.031 1 496 34 51 LYS CB C 34.857 0.038 1 497 34 51 LYS CG C 24.662 0.017 1 498 34 51 LYS CD C 29.435 0.000 1 499 34 51 LYS CE C 41.658 0.042 1 500 34 51 LYS N N 122.276 0.013 1 501 35 52 ILE H H 8.717 0.003 1 502 35 52 ILE HA H 5.054 0.005 1 503 35 52 ILE HB H 1.577 0.006 1 504 35 52 ILE HG12 H 1.485 0.004 1 505 35 52 ILE HG13 H 1.485 0.004 1 506 35 52 ILE HG2 H 0.718 0.006 1 507 35 52 ILE HD1 H 0.750 0.005 1 508 35 52 ILE C C 174.111 0.000 1 509 35 52 ILE CA C 60.238 0.045 1 510 35 52 ILE CB C 39.989 0.035 1 511 35 52 ILE CG1 C 27.267 0.000 1 512 35 52 ILE CG2 C 17.902 0.016 1 513 35 52 ILE CD1 C 14.207 0.028 1 514 35 52 ILE N N 124.021 0.010 1 515 36 53 ASP H H 8.948 0.005 1 516 36 53 ASP HA H 5.054 0.003 1 517 36 53 ASP HB2 H 2.419 0.003 1 518 36 53 ASP HB3 H 2.419 0.003 1 519 36 53 ASP C C 173.496 0.000 1 520 36 53 ASP CA C 52.243 0.037 1 521 36 53 ASP CB C 45.280 0.024 1 522 36 53 ASP N N 126.126 0.014 1 523 37 54 LEU H H 8.629 0.002 1 524 37 54 LEU HA H 5.201 0.006 1 525 37 54 LEU HB2 H 1.257 0.004 2 526 37 54 LEU HB3 H 1.762 0.003 2 527 37 54 LEU HG H 1.449 0.003 1 528 37 54 LEU HD1 H 0.801 0.002 2 529 37 54 LEU HD2 H 0.757 0.005 2 530 37 54 LEU C C 175.865 0.000 1 531 37 54 LEU CA C 54.061 0.025 1 532 37 54 LEU CB C 44.306 0.040 1 533 37 54 LEU CG C 27.900 0.000 1 534 37 54 LEU CD1 C 25.624 0.097 1 535 37 54 LEU CD2 C 25.624 0.097 1 536 37 54 LEU N N 123.664 0.013 1 537 38 55 VAL H H 8.772 0.003 1 538 38 55 VAL HA H 4.189 0.008 1 539 38 55 VAL HB H 1.820 0.005 1 540 38 55 VAL HG1 H 0.803 0.004 1 541 38 55 VAL HG2 H 0.803 0.004 1 542 38 55 VAL C C 175.379 0.000 1 543 38 55 VAL CA C 61.480 0.021 1 544 38 55 VAL CB C 35.102 0.036 1 545 38 55 VAL CG1 C 20.798 0.000 2 546 38 55 VAL CG2 C 21.082 0.000 2 547 38 55 VAL N N 126.795 0.015 1 548 39 56 ASP H H 9.154 0.002 1 549 39 56 ASP HA H 4.221 0.011 1 550 39 56 ASP HB2 H 2.488 0.003 2 551 39 56 ASP HB3 H 2.891 0.003 2 552 39 56 ASP C C 175.944 0.000 1 553 39 56 ASP CA C 55.224 0.063 1 554 39 56 ASP CB C 40.006 0.020 1 555 39 56 ASP N N 127.355 0.016 1 556 40 57 GLY H H 8.425 0.002 1 557 40 57 GLY HA2 H 3.480 0.002 2 558 40 57 GLY HA3 H 3.992 0.003 2 559 40 57 GLY C C 172.842 0.000 1 560 40 57 GLY CA C 46.062 0.042 1 561 40 57 GLY N N 103.124 0.020 1 562 41 58 LYS H H 7.676 0.001 1 563 41 58 LYS HA H 4.745 0.001 1 564 41 58 LYS HB2 H 1.646 0.005 2 565 41 58 LYS HB3 H 1.740 0.003 2 566 41 58 LYS HG2 H 1.336 0.000 1 567 41 58 LYS HG3 H 1.336 0.000 1 568 41 58 LYS HD2 H 1.547 0.000 1 569 41 58 LYS HD3 H 1.547 0.000 1 570 41 58 LYS HE2 H 2.928 0.013 2 571 41 58 LYS HE3 H 2.911 0.005 2 572 41 58 LYS C C 174.385 0.000 1 573 41 58 LYS CA C 54.490 0.059 1 574 41 58 LYS CB C 35.244 0.031 1 575 41 58 LYS CG C 24.591 0.000 1 576 41 58 LYS CD C 29.425 0.000 1 577 41 58 LYS CE C 42.168 0.000 1 578 41 58 LYS N N 117.155 0.017 1 579 42 59 LEU H H 8.585 0.003 1 580 42 59 LEU HA H 5.066 0.005 1 581 42 59 LEU HB2 H 1.309 0.003 2 582 42 59 LEU HB3 H 1.662 0.006 2 583 42 59 LEU HG H 1.539 0.000 1 584 42 59 LEU HD1 H 0.692 0.008 2 585 42 59 LEU HD2 H 0.670 0.013 2 586 42 59 LEU C C 174.895 0.000 1 587 42 59 LEU CA C 53.560 0.026 1 588 42 59 LEU CB C 43.448 0.027 1 589 42 59 LEU CG C 26.640 0.020 1 590 42 59 LEU CD1 C 25.161 0.016 2 591 42 59 LEU CD2 C 25.568 0.027 2 592 42 59 LEU N N 119.938 0.013 1 593 43 60 ILE H H 9.075 0.002 1 594 43 60 ILE HA H 4.925 0.004 1 595 43 60 ILE HB H 1.804 0.002 1 596 43 60 ILE HG12 H 1.388 0.002 2 597 43 60 ILE HG13 H 1.230 0.001 2 598 43 60 ILE HG2 H 0.812 0.002 1 599 43 60 ILE HD1 H 0.748 0.003 1 600 43 60 ILE C C 175.893 0.000 1 601 43 60 ILE CA C 59.287 0.039 1 602 43 60 ILE CB C 39.178 0.044 1 603 43 60 ILE CG1 C 27.603 0.027 1 604 43 60 ILE CG2 C 18.688 0.063 1 605 43 60 ILE CD1 C 12.786 0.031 1 606 43 60 ILE N N 123.764 0.014 1 607 44 61 ILE H H 9.411 0.003 1 608 44 61 ILE HA H 4.956 0.002 1 609 44 61 ILE HB H 1.869 0.005 1 610 44 61 ILE HG12 H 1.477 0.002 2 611 44 61 ILE HG13 H 0.942 0.003 2 612 44 61 ILE HG2 H 0.613 0.006 1 613 44 61 ILE HD1 H 0.641 0.006 1 614 44 61 ILE C C 174.230 0.000 1 615 44 61 ILE CA C 60.218 0.044 1 616 44 61 ILE CB C 39.161 0.026 1 617 44 61 ILE CG1 C 27.809 0.059 1 618 44 61 ILE CG2 C 16.692 0.034 1 619 44 61 ILE CD1 C 13.691 0.037 1 620 44 61 ILE N N 126.815 0.009 1 621 45 62 GLU H H 8.929 0.002 1 622 45 62 GLU HA H 5.174 0.003 1 623 45 62 GLU HB2 H 1.860 0.001 2 624 45 62 GLU HB3 H 2.023 0.003 2 625 45 62 GLU HG2 H 2.187 0.004 2 626 45 62 GLU HG3 H 2.327 0.004 2 627 45 62 GLU CA C 51.951 0.012 1 628 45 62 GLU CB C 33.866 0.029 1 629 45 62 GLU CG C 35.906 0.038 1 630 45 62 GLU N N 126.742 0.021 1 631 46 63 PRO HA H 4.552 0.004 1 632 46 63 PRO HB2 H 1.925 0.003 2 633 46 63 PRO HB3 H 2.392 0.003 2 634 46 63 PRO HG2 H 2.321 0.003 2 635 46 63 PRO HG3 H 1.817 0.012 2 636 46 63 PRO HD2 H 3.933 0.006 2 637 46 63 PRO HD3 H 3.921 0.013 2 638 46 63 PRO C C 175.856 0.000 1 639 46 63 PRO CA C 63.215 0.051 1 640 46 63 PRO CB C 32.438 0.051 1 641 46 63 PRO CG C 28.590 0.092 1 642 46 63 PRO CD C 51.382 0.010 1 643 47 64 VAL H H 7.893 0.002 1 644 47 64 VAL HA H 4.017 0.002 1 645 47 64 VAL HB H 1.770 0.003 1 646 47 64 VAL HG1 H 0.857 0.003 2 647 47 64 VAL HG2 H 0.739 0.003 2 648 47 64 VAL C C 175.776 0.000 1 649 47 64 VAL CA C 62.656 0.024 1 650 47 64 VAL CB C 32.271 0.060 1 651 47 64 VAL CG1 C 21.032 0.018 2 652 47 64 VAL CG2 C 21.494 0.030 2 653 47 64 VAL N N 123.846 0.006 1 654 48 65 ARG H H 8.646 0.002 1 655 48 65 ARG HA H 4.406 0.004 1 656 48 65 ARG HB2 H 1.786 0.006 2 657 48 65 ARG HB3 H 1.853 0.004 2 658 48 65 ARG HG2 H 1.653 0.003 2 659 48 65 ARG HG3 H 1.592 0.002 2 660 48 65 ARG HD2 H 3.166 0.003 1 661 48 65 ARG HD3 H 3.166 0.003 1 662 48 65 ARG HE H 7.284 0.003 1 663 48 65 ARG C C 175.887 0.000 1 664 48 65 ARG CA C 55.520 0.031 1 665 48 65 ARG CB C 30.801 0.021 1 666 48 65 ARG CG C 27.067 0.017 1 667 48 65 ARG CD C 43.253 0.020 1 668 48 65 ARG N N 126.674 0.008 1 669 48 65 ARG NE N 85.040 0.003 1 670 49 66 LYS H H 8.563 0.002 1 671 49 66 LYS HA H 4.359 0.002 1 672 49 66 LYS HB2 H 1.744 0.003 2 673 49 66 LYS HB3 H 1.860 0.003 2 674 49 66 LYS HG2 H 1.447 0.006 1 675 49 66 LYS HG3 H 1.447 0.006 1 676 49 66 LYS HD2 H 1.668 0.000 1 677 49 66 LYS HD3 H 1.668 0.000 1 678 49 66 LYS HE2 H 3.008 0.000 1 679 49 66 LYS HE3 H 3.008 0.000 1 680 49 66 LYS C C 175.579 0.000 1 681 49 66 LYS CA C 56.170 0.030 1 682 49 66 LYS CB C 33.218 0.015 1 683 49 66 LYS CG C 24.667 0.000 1 684 49 66 LYS CD C 29.024 0.000 1 685 49 66 LYS CE C 42.078 0.000 1 686 49 66 LYS N N 124.176 0.006 1 687 50 67 GLU H H 8.010 0.001 1 688 50 67 GLU HA H 4.125 0.000 1 689 50 67 GLU HB2 H 1.862 0.000 2 690 50 67 GLU HB3 H 2.025 0.000 2 691 50 67 GLU HG2 H 2.175 0.001 1 692 50 67 GLU HG3 H 2.175 0.001 1 693 50 67 GLU CA C 57.890 0.019 1 694 50 67 GLU CB C 31.265 0.000 1 695 50 67 GLU CG C 36.547 0.000 1 696 50 67 GLU N N 127.072 0.012 1 stop_ save_