data_15871 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of XACb0070 from Xanthonomas axonopodis pv citri ; _BMRB_accession_number 15871 _BMRB_flat_file_name bmr15871.str _Entry_type original _Submission_date 2008-07-10 _Accession_date 2008-07-10 _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 Gallo Mariana . . 2 Cicero Daniel O. . 3 Amata Irene . . 4 Eliseo Tommaso . . 5 Paci Maurizio . . 6 Spisni Alberto . . 7 Ferrari Elena . . 8 Pertinhez Thelma A. . 9 Farah Chuck S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 403 "13C chemical shifts" 337 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-26 update BMRB 'complete entry citation' 2009-10-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A new member of the ribbon-helix-helix transcription factor superfamily from the plant pathogen Xanthomonas axonopodis pv.citri.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20060909 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gallo Mariana . . 2 Ferrari Elena . . 3 Eliseo Tommaso . . 4 Amata Irene . . 5 Pertinhez Thelma A. . 6 Katsuyama Angela M. . 7 Paci Maurizio . . 8 Farah Chuck S. . 9 Spisni Alberto . . 10 Cicero Daniel O. . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_name_full 'Journal of structural biology' _Journal_volume 170 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21 _Page_last 31 _Year 2010 _Details . loop_ _Keyword RHH 'solution structure' 'Xanthomonas citri' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'XACb0070 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $XACb0070 'subunit 2' $XACb0070 stop_ _System_molecular_weight 17618 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding protein' stop_ _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_XACb0070 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XACb0070 _Molecular_mass 8809 _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA binding protein' stop_ _Details 'XACb0070 exists as a homodimer in solution.' ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MNTVRWNIAVSPDVDQSVRM FIAAQGGGRKGDLSRFIEDA VRAYLFERAVEQAKAATVGM GETELNDLIDEAVQWAREH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 THR 4 VAL 5 ARG 6 TRP 7 ASN 8 ILE 9 ALA 10 VAL 11 SER 12 PRO 13 ASP 14 VAL 15 ASP 16 GLN 17 SER 18 VAL 19 ARG 20 MET 21 PHE 22 ILE 23 ALA 24 ALA 25 GLN 26 GLY 27 GLY 28 GLY 29 ARG 30 LYS 31 GLY 32 ASP 33 LEU 34 SER 35 ARG 36 PHE 37 ILE 38 GLU 39 ASP 40 ALA 41 VAL 42 ARG 43 ALA 44 TYR 45 LEU 46 PHE 47 GLU 48 ARG 49 ALA 50 VAL 51 GLU 52 GLN 53 ALA 54 LYS 55 ALA 56 ALA 57 THR 58 VAL 59 GLY 60 MET 61 GLY 62 GLU 63 THR 64 GLU 65 LEU 66 ASN 67 ASP 68 LEU 69 ILE 70 ASP 71 GLU 72 ALA 73 VAL 74 GLN 75 TRP 76 ALA 77 ARG 78 GLU 79 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 PDB 2K6L "The Solution Structure Of Xacb0070 From Xanthonomas Axonopodis Pv Citri Reveals This New Protein Is A Member Of The Rhh Family " 64.56 51 100.00 100.00 1.23e-27 EMBL CAJ19764 "conserved hypothetical protein [Xanthomonas campestris pv. vesicatoria str. 85-10]" 100.00 79 100.00 100.00 3.47e-49 EMBL CAJ19808 "conserved hypothetical protein [Xanthomonas campestris pv. vesicatoria str. 85-10]" 100.00 79 100.00 100.00 3.47e-49 EMBL CAJ19922 "conserved hypothetical protein [Xanthomonas campestris pv. vesicatoria str. 85-10]" 100.00 79 100.00 100.00 3.47e-49 EMBL CCG39510 "putative uncharacterized protein [Xanthomonas citri pv. mangiferaeindicae LMG 941]" 100.00 79 100.00 100.00 3.47e-49 EMBL CEH38585 "conserved hypothetical protein [Xanthomonas citri pv. citri]" 100.00 79 100.00 100.00 3.47e-49 GB AAM39241 "conserved hypothetical protein [Xanthomonas axonopodis pv. citri str. 306]" 100.00 79 100.00 100.00 3.47e-49 GB AAM39316 "conserved hypothetical protein [Xanthomonas axonopodis pv. citri str. 306]" 100.00 79 100.00 100.00 3.47e-49 GB AAX12196 "hypothetical protein [Xanthomonas axonopodis pv. glycines]" 100.00 79 100.00 100.00 3.47e-49 GB AAX12212 "hypothetical protein [Xanthomonas axonopodis pv. glycines]" 100.00 79 100.00 100.00 3.47e-49 GB AGH79850 "hypothetical protein XAC29_22484 [Xanthomonas axonopodis Xac29-1]" 100.00 79 100.00 100.00 3.47e-49 REF WP_003491212 "MULTISPECIES: hypothetical protein [Xanthomonas]" 100.00 79 100.00 100.00 3.47e-49 REF YP_001965985 "hypothetical protein [Xanthomonas axonopodis pv. glycines]" 100.00 79 100.00 100.00 3.47e-49 REF YP_001966014 "hypothetical protein [Xanthomonas axonopodis pv. glycines]" 100.00 79 100.00 100.00 3.47e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $XACb0070 'Xanthomonas axonopodis' 92829 Bacteria . Xanthomonas axonopodis 'XACa0037, XACb0070' 'The protein is codde by the plasmids pXAC33, and pXAC64 of the bacteria.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $XACb0070 'recombinant technology' . Escherichia coli BL21 (DE3)pLysS pET-3a 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 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $XACb0070 0.3 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 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $XACb0070 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $XACb0070 0.5 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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 5.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ save_spectrometer_2 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_HetNOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name HetNOE _Sample_label $sample_2 save_ save_T1_12 _Saveframe_category NMR_applied_experiment _Experiment_name T1 _Sample_label $sample_2 save_ save_T2_13 _Saveframe_category NMR_applied_experiment _Experiment_name T2 _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' 170 . mM pH 6.7 0.05 pH pressure 1 . atm temperature 313 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 420 . mM pH 9.00 0.05 pH pressure 1 . atm temperature 308.0 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TMS C 13 'methyl carbon' ppm 0 external indirect . . . 1 $entry_citation $entry_citation TMS H 1 'methyl protons' ppm 0 external indirect . . . 1 $entry_citation $entry_citation 'ammonium hydroxide' N 15 nitrogen ppm 0 external indirect . . . 1 $entry_citation $entry_citation 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_ _Software_label $xwinnmr $NMRPipe $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.427 0.02 1 2 1 1 MET HB2 H 2.174 0.02 2 3 1 1 MET HB3 H 2.327 0.02 2 4 1 1 MET C C 176.021 0.2 1 5 1 1 MET CA C 55.743 0.2 1 6 1 1 MET CB C 29.675 0.2 1 7 2 2 ASN H H 8.231 0.02 1 8 2 2 ASN HA H 4.852 0.02 1 9 2 2 ASN HB2 H 2.844 0.02 2 10 2 2 ASN HB3 H 2.844 0.02 2 11 2 2 ASN C C 174.586 0.2 1 12 2 2 ASN CA C 52.414 0.2 1 13 2 2 ASN CB C 38.147 0.2 1 14 2 2 ASN N N 122.582 0.2 1 15 3 3 THR H H 7.761 0.02 1 16 3 3 THR HA H 4.476 0.02 1 17 3 3 THR HB H 4.040 0.02 1 18 3 3 THR HG2 H 1.073 0.02 1 19 3 3 THR C C 173.582 0.2 1 20 3 3 THR CA C 60.176 0.2 1 21 3 3 THR CB C 70.754 0.2 1 22 3 3 THR CG2 C 21.352 0.2 1 23 3 3 THR N N 110.840 0.2 1 24 4 4 VAL H H 8.886 0.02 1 25 4 4 VAL HA H 4.221 0.02 1 26 4 4 VAL HB H 1.740 0.02 1 27 4 4 VAL HG1 H 0.905 0.02 4 28 4 4 VAL HG2 H 0.905 0.02 4 29 4 4 VAL C C 174.220 0.2 1 30 4 4 VAL CA C 60.751 0.2 1 31 4 4 VAL CB C 32.991 0.2 1 32 4 4 VAL CG1 C 20.559 0.2 2 33 4 4 VAL CG2 C 20.559 0.2 2 34 4 4 VAL N N 122.040 0.2 1 35 5 5 ARG H H 8.362 0.02 1 36 5 5 ARG HA H 5.007 0.02 1 37 5 5 ARG HB2 H 1.785 0.02 2 38 5 5 ARG HB3 H 1.836 0.02 2 39 5 5 ARG HD2 H 3.207 0.02 2 40 5 5 ARG HD3 H 3.207 0.02 2 41 5 5 ARG HG2 H 1.696 0.02 2 42 5 5 ARG HG3 H 1.520 0.02 2 43 5 5 ARG C C 176.147 0.2 1 44 5 5 ARG CA C 54.283 0.2 1 45 5 5 ARG CB C 30.252 0.2 1 46 5 5 ARG CD C 42.206 0.2 1 47 5 5 ARG CG C 26.727 0.2 1 48 5 5 ARG N N 123.784 0.2 1 49 6 6 TRP H H 9.280 0.02 1 50 6 6 TRP HA H 5.288 0.02 1 51 6 6 TRP HB2 H 3.355 0.02 2 52 6 6 TRP HB3 H 3.013 0.02 2 53 6 6 TRP HD1 H 7.101 0.02 1 54 6 6 TRP HE1 H 11.064 0.02 1 55 6 6 TRP HE3 H 7.341 0.02 1 56 6 6 TRP HH2 H 6.992 0.02 1 57 6 6 TRP HZ2 H 7.355 0.02 1 58 6 6 TRP HZ3 H 6.856 0.02 1 59 6 6 TRP C C 174.848 0.2 1 60 6 6 TRP CA C 52.615 0.2 1 61 6 6 TRP CB C 31.784 0.2 1 62 6 6 TRP CD1 C 122.780 0.2 1 63 6 6 TRP CE3 C 119.461 0.2 1 64 6 6 TRP CH2 C 122.327 0.2 1 65 6 6 TRP CZ2 C 112.830 0.2 1 66 6 6 TRP CZ3 C 119.806 0.2 1 67 6 6 TRP N N 125.440 0.2 1 68 6 6 TRP NE1 N 128.892 0.2 1 69 7 7 ASN H H 8.740 0.02 1 70 7 7 ASN HA H 5.764 0.02 1 71 7 7 ASN HB2 H 2.772 0.02 2 72 7 7 ASN HB3 H 2.878 0.02 2 73 7 7 ASN C C 174.292 0.2 1 74 7 7 ASN CA C 51.873 0.2 1 75 7 7 ASN CB C 39.153 0.2 1 76 7 7 ASN N N 122.424 0.2 1 77 8 8 ILE H H 8.651 0.02 1 78 8 8 ILE HA H 4.646 0.02 1 79 8 8 ILE HB H 2.156 0.02 1 80 8 8 ILE HD1 H 1.004 0.02 1 81 8 8 ILE HG12 H 1.456 0.02 9 82 8 8 ILE HG13 H 1.598 0.02 9 83 8 8 ILE HG2 H 0.895 0.02 4 84 8 8 ILE C C 173.365 0.2 1 85 8 8 ILE CA C 57.900 0.2 1 86 8 8 ILE CB C 40.906 0.2 1 87 8 8 ILE CD1 C 13.127 0.2 1 88 8 8 ILE CG1 C 25.775 0.2 1 89 8 8 ILE CG2 C 17.907 0.2 1 90 8 8 ILE N N 120.153 0.2 1 91 9 9 ALA H H 8.325 0.02 1 92 9 9 ALA HA H 5.145 0.02 1 93 9 9 ALA HB H 1.230 0.02 1 94 9 9 ALA C C 176.329 0.2 1 95 9 9 ALA CA C 49.936 0.2 1 96 9 9 ALA CB C 19.493 0.2 1 97 9 9 ALA N N 127.398 0.2 1 98 10 10 VAL H H 8.496 0.02 1 99 10 10 VAL HA H 4.590 0.02 1 100 10 10 VAL HB H 1.578 0.02 1 101 10 10 VAL HG1 H 0.021 0.02 4 102 10 10 VAL HG2 H -0.329 0.02 4 103 10 10 VAL C C 174.581 0.2 1 104 10 10 VAL CA C 57.766 0.2 1 105 10 10 VAL CB C 35.193 0.2 1 106 10 10 VAL CG1 C 19.632 0.2 2 107 10 10 VAL CG2 C 16.001 0.2 2 108 10 10 VAL N N 115.175 0.2 1 109 11 11 SER H H 8.590 0.02 1 110 11 11 SER HA H 4.712 0.02 1 111 11 11 SER HB2 H 4.009 0.02 2 112 11 11 SER HB3 H 4.128 0.02 2 113 11 11 SER C C 174.354 0.2 1 114 11 11 SER CA C 56.534 0.2 1 115 11 11 SER CB C 62.382 0.2 1 116 11 11 SER N N 117.439 0.2 1 117 12 12 PRO HA H 4.262 0.02 1 118 12 12 PRO HB2 H 2.443 0.02 2 119 12 12 PRO HB3 H 2.106 0.02 2 120 12 12 PRO HD2 H 3.970 0.02 2 121 12 12 PRO HD3 H 4.008 0.02 2 122 12 12 PRO HG2 H 1.981 0.02 2 123 12 12 PRO HG3 H 2.226 0.02 2 124 12 12 PRO C C 178.404 0.2 1 125 12 12 PRO CA C 64.878 0.2 1 126 12 12 PRO CB C 31.064 0.2 1 127 12 12 PRO CD C 50.328 0.2 1 128 12 12 PRO CG C 27.518 0.2 1 129 13 13 ASP HA H 4.480 0.02 1 130 13 13 ASP HB2 H 2.679 0.02 2 131 13 13 ASP HB3 H 2.768 0.02 2 132 13 13 ASP C C 178.698 0.2 1 133 13 13 ASP CA C 56.093 0.2 1 134 13 13 ASP CB C 39.429 0.2 1 135 14 14 VAL H H 7.338 0.02 1 136 14 14 VAL HA H 3.757 0.02 1 137 14 14 VAL HB H 2.182 0.02 1 138 14 14 VAL HG1 H 1.041 0.02 4 139 14 14 VAL HG2 H 0.979 0.02 4 140 14 14 VAL C C 177.205 0.2 1 141 14 14 VAL CA C 65.534 0.2 1 142 14 14 VAL CB C 30.773 0.2 1 143 14 14 VAL CG1 C 22.712 0.2 2 144 14 14 VAL CG2 C 20.500 0.2 2 145 14 14 VAL N N 122.602 0.2 1 146 15 15 ASP H H 7.634 0.02 1 147 15 15 ASP HA H 4.749 0.02 1 148 15 15 ASP HB2 H 2.728 0.02 2 149 15 15 ASP HB3 H 2.525 0.02 2 150 15 15 ASP C C 177.109 0.2 1 151 15 15 ASP CA C 58.427 0.2 1 152 15 15 ASP CB C 42.905 0.2 1 153 15 15 ASP N N 118.513 0.2 1 154 16 16 GLN H H 8.414 0.02 1 155 16 16 GLN HA H 4.082 0.02 1 156 16 16 GLN HB2 H 2.322 0.02 2 157 16 16 GLN HB3 H 2.254 0.02 2 158 16 16 GLN HG2 H 2.543 0.02 2 159 16 16 GLN HG3 H 2.543 0.02 2 160 16 16 GLN C C 178.307 0.2 1 161 16 16 GLN CA C 58.838 0.2 1 162 16 16 GLN CB C 27.785 0.2 1 163 16 16 GLN CG C 33.276 0.2 1 164 16 16 GLN N N 116.548 0.2 1 165 17 17 SER H H 8.051 0.02 1 166 17 17 SER HA H 4.326 0.02 1 167 17 17 SER HB2 H 3.976 0.02 2 168 17 17 SER HB3 H 4.054 0.02 2 169 17 17 SER C C 176.773 0.2 1 170 17 17 SER CA C 61.932 0.2 1 171 17 17 SER CB C 62.838 0.2 1 172 17 17 SER N N 115.180 0.2 1 173 18 18 VAL H H 8.509 0.02 1 174 18 18 VAL HA H 3.441 0.02 1 175 18 18 VAL HB H 2.387 0.02 1 176 18 18 VAL HG1 H 0.478 0.02 4 177 18 18 VAL HG2 H 1.307 0.02 4 178 18 18 VAL C C 177.282 0.2 1 179 18 18 VAL CA C 66.524 0.2 1 180 18 18 VAL CB C 31.234 0.2 1 181 18 18 VAL CG1 C 20.820 0.2 2 182 18 18 VAL CG2 C 25.260 0.2 2 183 18 18 VAL N N 122.723 0.2 1 184 19 19 ARG H H 8.457 0.02 1 185 19 19 ARG HA H 3.867 0.02 1 186 19 19 ARG HB2 H 2.034 0.02 2 187 19 19 ARG HB3 H 1.732 0.02 2 188 19 19 ARG HD2 H 3.301 0.02 2 189 19 19 ARG HD3 H 3.228 0.02 2 190 19 19 ARG HG2 H 1.735 0.02 2 191 19 19 ARG HG3 H 1.735 0.02 2 192 19 19 ARG C C 179.861 0.2 1 193 19 19 ARG CA C 59.602 0.2 1 194 19 19 ARG CB C 28.605 0.2 1 195 19 19 ARG CD C 42.440 0.2 1 196 19 19 ARG CG C 28.349 0.2 1 197 19 19 ARG N N 118.336 0.2 1 198 20 20 MET H H 8.211 0.02 1 199 20 20 MET HA H 4.288 0.02 1 200 20 20 MET HB2 H 2.200 0.02 2 201 20 20 MET HB3 H 2.293 0.02 2 202 20 20 MET HG2 H 2.899 0.02 2 203 20 20 MET HG3 H 2.703 0.02 2 204 20 20 MET C C 178.078 0.2 1 205 20 20 MET CA C 57.827 0.2 1 206 20 20 MET CB C 32.122 0.2 1 207 20 20 MET CG C 31.748 0.2 1 208 20 20 MET N N 117.292 0.2 1 209 21 21 PHE H H 7.952 0.02 1 210 21 21 PHE HA H 4.250 0.02 1 211 21 21 PHE HB2 H 3.236 0.02 2 212 21 21 PHE HB3 H 3.130 0.02 2 213 21 21 PHE HD1 H 7.139 0.02 3 214 21 21 PHE HD2 H 7.139 0.02 3 215 21 21 PHE HE1 H 7.472 0.02 3 216 21 21 PHE HE2 H 7.472 0.02 3 217 21 21 PHE C C 177.801 0.2 1 218 21 21 PHE CA C 61.293 0.2 1 219 21 21 PHE CB C 38.883 0.2 1 220 21 21 PHE CD1 C 131.773 0.2 3 221 21 21 PHE CD2 C 131.773 0.2 3 222 21 21 PHE CE1 C 130.674 0.2 3 223 21 21 PHE CE2 C 130.674 0.2 3 224 21 21 PHE N N 121.968 0.2 1 225 22 22 ILE H H 8.554 0.02 1 226 22 22 ILE HA H 3.672 0.02 1 227 22 22 ILE HB H 1.843 0.02 1 228 22 22 ILE HD1 H 0.590 0.02 1 229 22 22 ILE HG12 H 1.172 0.02 9 230 22 22 ILE HG13 H 1.564 0.02 9 231 22 22 ILE HG2 H 0.860 0.02 4 232 22 22 ILE C C 178.911 0.2 1 233 22 22 ILE CA C 64.287 0.2 1 234 22 22 ILE CB C 37.389 0.2 1 235 22 22 ILE CD1 C 12.861 0.2 1 236 22 22 ILE CG1 C 27.533 0.2 1 237 22 22 ILE CG2 C 16.611 0.2 1 238 22 22 ILE N N 117.430 0.2 1 239 23 23 ALA H H 7.841 0.02 1 240 23 23 ALA HA H 4.178 0.02 1 241 23 23 ALA HB H 1.543 0.02 1 242 23 23 ALA C C 179.832 0.2 1 243 23 23 ALA CA C 53.889 0.2 1 244 23 23 ALA CB C 17.534 0.2 1 245 23 23 ALA N N 121.959 0.2 1 246 24 24 ALA H H 7.656 0.02 1 247 24 24 ALA HA H 4.262 0.02 1 248 24 24 ALA HB H 1.476 0.02 1 249 24 24 ALA C C 178.410 0.2 1 250 24 24 ALA CA C 52.944 0.2 1 251 24 24 ALA CB C 17.744 0.2 1 252 24 24 ALA N N 120.042 0.2 1 253 25 25 GLN H H 7.497 0.02 1 254 25 25 GLN HA H 4.262 0.02 1 255 25 25 GLN HB2 H 2.198 0.02 2 256 25 25 GLN HB3 H 1.961 0.02 2 257 25 25 GLN HG2 H 2.191 0.02 2 258 25 25 GLN HG3 H 2.135 0.02 2 259 25 25 GLN C C 176.585 0.2 1 260 25 25 GLN CA C 54.778 0.2 1 261 25 25 GLN CB C 28.119 0.2 1 262 25 25 GLN CG C 32.867 0.2 1 263 25 25 GLN N N 115.454 0.2 1 264 26 26 GLY HA2 H 3.984 0.02 2 265 26 26 GLY HA3 H 4.158 0.02 2 266 26 26 GLY C C 174.597 0.2 1 267 26 26 GLY CA C 44.733 0.2 1 268 27 27 GLY HA2 H 3.909 0.02 2 269 27 27 GLY HA3 H 4.197 0.02 2 270 27 27 GLY C C 174.282 0.2 1 271 27 27 GLY CA C 44.573 0.2 1 272 28 28 GLY HA2 H 3.899 0.02 2 273 28 28 GLY HA3 H 4.227 0.02 2 274 28 28 GLY C C 174.301 0.2 1 275 28 28 GLY CA C 44.785 0.2 1 276 29 29 ARG HA H 4.318 0.02 1 277 29 29 ARG HB2 H 1.876 0.02 2 278 29 29 ARG HB3 H 1.790 0.02 2 279 29 29 ARG HD2 H 3.224 0.02 2 280 29 29 ARG HD3 H 3.224 0.02 2 281 29 29 ARG HG2 H 1.636 0.02 2 282 29 29 ARG HG3 H 1.636 0.02 2 283 29 29 ARG C C 176.657 0.2 1 284 29 29 ARG CA C 55.402 0.2 1 285 29 29 ARG CB C 30.332 0.2 1 286 29 29 ARG CD C 42.646 0.2 1 287 29 29 ARG CG C 26.442 0.2 1 288 30 30 LYS HA H 4.242 0.02 1 289 30 30 LYS HB2 H 1.909 0.02 2 290 30 30 LYS HB3 H 1.909 0.02 2 291 30 30 LYS HD2 H 1.802 0.02 2 292 30 30 LYS HD3 H 1.802 0.02 2 293 30 30 LYS HE2 H 3.099 0.02 2 294 30 30 LYS HE3 H 3.099 0.02 2 295 30 30 LYS HG2 H 1.589 0.02 2 296 30 30 LYS HG3 H 1.510 0.02 2 297 30 30 LYS C C 177.594 0.2 1 298 30 30 LYS CA C 57.248 0.2 1 299 30 30 LYS CB C 31.556 0.2 1 300 30 30 LYS CD C 28.469 0.2 1 301 30 30 LYS CE C 41.203 0.2 1 302 30 30 LYS CG C 24.167 0.2 1 303 31 31 GLY HA2 H 4.078 0.02 2 304 31 31 GLY HA3 H 4.078 0.02 2 305 31 31 GLY C C 174.105 0.2 1 306 31 31 GLY CA C 44.977 0.2 1 307 32 32 ASP HA H 4.625 0.02 1 308 32 32 ASP HB2 H 2.748 0.02 2 309 32 32 ASP HB3 H 2.677 0.02 2 310 32 32 ASP C C 177.411 0.2 1 311 32 32 ASP CA C 54.407 0.2 1 312 32 32 ASP CB C 40.566 0.2 1 313 33 33 LEU HA H 4.031 0.02 1 314 33 33 LEU HB2 H 1.306 0.02 2 315 33 33 LEU HB3 H 1.753 0.02 2 316 33 33 LEU HD1 H 0.141 0.02 4 317 33 33 LEU HD2 H 0.090 0.02 4 318 33 33 LEU HG H 1.046 0.02 1 319 33 33 LEU C C 177.751 0.2 1 320 33 33 LEU CA C 57.760 0.2 1 321 33 33 LEU CB C 40.909 0.2 1 322 33 33 LEU CD1 C 22.465 0.2 2 323 33 33 LEU CD2 C 23.593 0.2 2 324 33 33 LEU CG C 26.178 0.2 1 325 34 34 SER H H 8.157 0.02 1 326 34 34 SER HA H 4.126 0.02 1 327 34 34 SER HB2 H 4.050 0.02 2 328 34 34 SER HB3 H 4.000 0.02 2 329 34 34 SER C C 175.357 0.2 1 330 34 34 SER CA C 63.013 0.2 1 331 34 34 SER CB C 61.473 0.2 1 332 34 34 SER N N 114.275 0.2 1 333 35 35 ARG H H 7.786 0.02 1 334 35 35 ARG HA H 4.132 0.02 1 335 35 35 ARG HB2 H 1.997 0.02 2 336 35 35 ARG HB3 H 1.997 0.02 2 337 35 35 ARG HD2 H 3.326 0.02 2 338 35 35 ARG HD3 H 3.326 0.02 2 339 35 35 ARG HG2 H 1.801 0.02 2 340 35 35 ARG HG3 H 1.801 0.02 2 341 35 35 ARG C C 177.808 0.2 1 342 35 35 ARG CA C 58.230 0.2 1 343 35 35 ARG CB C 29.446 0.2 1 344 35 35 ARG CD C 42.477 0.2 1 345 35 35 ARG CG C 26.787 0.2 1 346 35 35 ARG N N 120.562 0.2 1 347 36 36 PHE H H 7.804 0.02 1 348 36 36 PHE HA H 4.266 0.02 1 349 36 36 PHE HB2 H 3.304 0.02 2 350 36 36 PHE HB3 H 3.247 0.02 2 351 36 36 PHE HD1 H 7.277 0.02 3 352 36 36 PHE HD2 H 7.277 0.02 3 353 36 36 PHE HE1 H 7.053 0.02 3 354 36 36 PHE HE2 H 7.053 0.02 3 355 36 36 PHE HZ H 6.931 0.02 1 356 36 36 PHE C C 176.191 0.2 1 357 36 36 PHE CA C 60.734 0.2 1 358 36 36 PHE CB C 38.395 0.2 1 359 36 36 PHE CD1 C 131.421 0.2 3 360 36 36 PHE CD2 C 131.421 0.2 3 361 36 36 PHE CE1 C 130.633 0.2 3 362 36 36 PHE CE2 C 130.633 0.2 3 363 36 36 PHE CZ C 127.149 0.2 1 364 36 36 PHE N N 118.988 0.2 1 365 37 37 ILE H H 8.367 0.02 1 366 37 37 ILE HA H 3.475 0.02 1 367 37 37 ILE HB H 2.174 0.02 1 368 37 37 ILE HD1 H 0.766 0.02 1 369 37 37 ILE HG12 H 1.433 0.02 9 370 37 37 ILE HG13 H 1.673 0.02 9 371 37 37 ILE HG2 H 1.083 0.02 4 372 37 37 ILE C C 177.625 0.2 1 373 37 37 ILE CA C 62.113 0.2 1 374 37 37 ILE CB C 34.877 0.2 1 375 37 37 ILE CD1 C 11.441 0.2 1 376 37 37 ILE CG1 C 27.527 0.2 1 377 37 37 ILE CG2 C 17.794 0.2 1 378 37 37 ILE N N 118.200 0.2 1 379 38 38 GLU H H 8.327 0.02 1 380 38 38 GLU HA H 3.721 0.02 1 381 38 38 GLU HB2 H 2.112 0.02 2 382 38 38 GLU HB3 H 2.279 0.02 2 383 38 38 GLU HG2 H 2.130 0.02 2 384 38 38 GLU HG3 H 2.503 0.02 2 385 38 38 GLU C C 178.121 0.2 1 386 38 38 GLU CA C 60.741 0.2 1 387 38 38 GLU CB C 28.776 0.2 1 388 38 38 GLU CG C 37.240 0.2 1 389 38 38 GLU N N 119.678 0.2 1 390 39 39 ASP H H 8.099 0.02 1 391 39 39 ASP HA H 4.294 0.02 1 392 39 39 ASP HB2 H 2.414 0.02 2 393 39 39 ASP HB3 H 2.745 0.02 2 394 39 39 ASP C C 178.959 0.2 1 395 39 39 ASP CA C 56.833 0.2 1 396 39 39 ASP CB C 38.871 0.2 1 397 39 39 ASP N N 118.952 0.2 1 398 40 40 ALA H H 8.135 0.02 1 399 40 40 ALA HA H 3.273 0.02 1 400 40 40 ALA HB H 0.742 0.02 1 401 40 40 ALA C C 180.790 0.2 1 402 40 40 ALA CA C 53.910 0.2 1 403 40 40 ALA CB C 16.343 0.2 1 404 40 40 ALA N N 122.863 0.2 1 405 41 41 VAL H H 8.893 0.02 1 406 41 41 VAL HA H 3.554 0.02 1 407 41 41 VAL HB H 2.375 0.02 1 408 41 41 VAL HG1 H 1.252 0.02 4 409 41 41 VAL HG2 H 1.161 0.02 4 410 41 41 VAL C C 177.381 0.2 1 411 41 41 VAL CA C 66.399 0.2 1 412 41 41 VAL CB C 30.797 0.2 1 413 41 41 VAL CG1 C 23.467 0.2 2 414 41 41 VAL CG2 C 22.235 0.2 2 415 41 41 VAL N N 119.267 0.2 1 416 42 42 ARG H H 8.616 0.02 1 417 42 42 ARG HA H 3.982 0.02 1 418 42 42 ARG HB2 H 1.885 0.02 2 419 42 42 ARG HB3 H 1.885 0.02 2 420 42 42 ARG HD2 H 3.295 0.02 2 421 42 42 ARG HD3 H 3.295 0.02 2 422 42 42 ARG HG2 H 1.651 0.02 2 423 42 42 ARG HG3 H 1.979 0.02 2 424 42 42 ARG C C 179.242 0.2 1 425 42 42 ARG CA C 60.038 0.2 1 426 42 42 ARG CB C 29.452 0.2 1 427 42 42 ARG CD C 42.490 0.2 1 428 42 42 ARG CG C 28.452 0.2 1 429 42 42 ARG N N 119.236 0.2 1 430 43 43 ALA H H 7.857 0.02 1 431 43 43 ALA HA H 4.314 0.02 1 432 43 43 ALA HB H 1.720 0.02 1 433 43 43 ALA C C 179.267 0.2 1 434 43 43 ALA CA C 54.383 0.2 1 435 43 43 ALA CB C 17.676 0.2 1 436 43 43 ALA N N 119.722 0.2 1 437 44 44 TYR H H 7.953 0.02 1 438 44 44 TYR HA H 4.281 0.02 1 439 44 44 TYR HB2 H 3.510 0.02 2 440 44 44 TYR HB3 H 2.898 0.02 2 441 44 44 TYR HD1 H 6.821 0.02 3 442 44 44 TYR HD2 H 6.821 0.02 3 443 44 44 TYR HE1 H 6.616 0.02 3 444 44 44 TYR HE2 H 6.616 0.02 3 445 44 44 TYR C C 177.760 0.2 1 446 44 44 TYR CA C 60.632 0.2 1 447 44 44 TYR CB C 38.807 0.2 1 448 44 44 TYR CD1 C 132.002 0.2 3 449 44 44 TYR CD2 C 132.002 0.2 3 450 44 44 TYR CE1 C 117.336 0.2 3 451 44 44 TYR CE2 C 117.336 0.2 3 452 44 44 TYR N N 119.887 0.2 1 453 45 45 LEU H H 8.476 0.02 1 454 45 45 LEU HA H 3.875 0.02 1 455 45 45 LEU HB2 H 1.887 0.02 2 456 45 45 LEU HB3 H 1.458 0.02 2 457 45 45 LEU HD1 H 0.584 0.02 4 458 45 45 LEU HD2 H 0.862 0.02 4 459 45 45 LEU HG H 1.981 0.02 1 460 45 45 LEU C C 179.166 0.2 1 461 45 45 LEU CA C 56.496 0.2 1 462 45 45 LEU CB C 41.255 0.2 1 463 45 45 LEU CD1 C 22.276 0.2 2 464 45 45 LEU CD2 C 25.433 0.2 2 465 45 45 LEU CG C 26.480 0.2 1 466 45 45 LEU N N 116.070 0.2 1 467 46 46 PHE H H 8.008 0.02 1 468 46 46 PHE HA H 4.446 0.02 1 469 46 46 PHE HB2 H 3.295 0.02 2 470 46 46 PHE HB3 H 3.353 0.02 2 471 46 46 PHE HD1 H 7.367 0.02 3 472 46 46 PHE HD2 H 7.367 0.02 3 473 46 46 PHE HE1 H 7.416 0.02 3 474 46 46 PHE HE2 H 7.416 0.02 3 475 46 46 PHE HZ H 7.362 0.02 1 476 46 46 PHE C C 177.054 0.2 1 477 46 46 PHE CA C 60.103 0.2 1 478 46 46 PHE CB C 38.293 0.2 1 479 46 46 PHE CD1 C 131.279 0.2 3 480 46 46 PHE CD2 C 131.279 0.2 3 481 46 46 PHE CE1 C 130.805 0.2 3 482 46 46 PHE CE2 C 130.805 0.2 3 483 46 46 PHE CZ C 129.268 0.2 1 484 46 46 PHE N N 119.394 0.2 1 485 47 47 GLU H H 7.974 0.02 1 486 47 47 GLU HA H 4.105 0.02 1 487 47 47 GLU HB2 H 2.161 0.02 2 488 47 47 GLU HB3 H 2.161 0.02 2 489 47 47 GLU HG2 H 2.332 0.02 2 490 47 47 GLU HG3 H 2.413 0.02 2 491 47 47 GLU C C 178.174 0.2 1 492 47 47 GLU CA C 57.765 0.2 1 493 47 47 GLU CB C 28.914 0.2 1 494 47 47 GLU CG C 35.741 0.2 1 495 47 47 GLU N N 118.096 0.2 1 496 48 48 ARG H H 7.881 0.02 1 497 48 48 ARG HA H 4.329 0.02 1 498 48 48 ARG HB2 H 1.797 0.02 2 499 48 48 ARG HB3 H 1.876 0.02 2 500 48 48 ARG HD2 H 3.211 0.02 2 501 48 48 ARG HD3 H 3.211 0.02 2 502 48 48 ARG HG2 H 1.705 0.02 2 503 48 48 ARG HG3 H 1.705 0.02 2 504 48 48 ARG C C 177.379 0.2 1 505 48 48 ARG CA C 55.824 0.2 1 506 48 48 ARG CB C 30.378 0.2 1 507 48 48 ARG CD C 42.212 0.2 1 508 48 48 ARG CG C 26.745 0.2 1 509 48 48 ARG N N 117.089 0.2 1 510 49 49 ALA H H 7.993 0.02 1 511 49 49 ALA HA H 4.339 0.02 1 512 49 49 ALA HB H 1.517 0.02 1 513 49 49 ALA C C 178.996 0.2 1 514 49 49 ALA CA C 53.274 0.2 1 515 49 49 ALA CB C 17.878 0.2 1 516 49 49 ALA N N 122.863 0.2 1 517 50 50 VAL H H 7.898 0.02 1 518 50 50 VAL HA H 3.893 0.02 1 519 50 50 VAL HB H 2.110 0.02 1 520 50 50 VAL HG1 H 0.933 0.02 4 521 50 50 VAL HG2 H 0.879 0.02 4 522 50 50 VAL C C 177.282 0.2 1 523 50 50 VAL CA C 63.716 0.2 1 524 50 50 VAL CB C 31.377 0.2 1 525 50 50 VAL CG1 C 20.614 0.2 2 526 50 50 VAL CG2 C 21.000 0.2 2 527 50 50 VAL N N 118.771 0.2 1 528 51 51 GLU HA H 4.141 0.02 1 529 51 51 GLU HB2 H 2.151 0.02 2 530 51 51 GLU HB3 H 2.151 0.02 2 531 51 51 GLU HG2 H 2.337 0.02 2 532 51 51 GLU HG3 H 2.337 0.02 2 533 51 51 GLU C C 177.997 0.2 1 534 51 51 GLU CA C 57.411 0.2 1 535 51 51 GLU CB C 28.977 0.2 1 536 51 51 GLU CG C 35.624 0.2 1 537 52 52 GLN HA H 4.272 0.02 1 538 52 52 GLN HB2 H 2.158 0.02 2 539 52 52 GLN HB3 H 2.214 0.02 2 540 52 52 GLN HG2 H 2.474 0.02 2 541 52 52 GLN HG3 H 2.474 0.02 2 542 52 52 GLN C C 177.000 0.2 1 543 52 52 GLN CA C 56.351 0.2 1 544 52 52 GLN CB C 28.324 0.2 1 545 52 52 GLN CG C 33.269 0.2 1 546 53 53 ALA HA H 4.311 0.02 1 547 53 53 ALA HB H 1.489 0.02 1 548 53 53 ALA C C 178.687 0.2 1 549 53 53 ALA CA C 52.746 0.2 1 550 53 53 ALA CB C 18.077 0.2 1 551 54 54 LYS HA H 4.272 0.02 1 552 54 54 LYS HB2 H 1.879 0.02 2 553 54 54 LYS HB3 H 1.945 0.02 2 554 54 54 LYS HD2 H 1.751 0.02 2 555 54 54 LYS HD3 H 1.751 0.02 2 556 54 54 LYS HE2 H 3.036 0.02 2 557 54 54 LYS HE3 H 3.036 0.02 2 558 54 54 LYS HG2 H 1.495 0.02 2 559 54 54 LYS HG3 H 1.584 0.02 2 560 54 54 LYS C C 177.118 0.2 1 561 54 54 LYS CA C 56.446 0.2 1 562 54 54 LYS CB C 32.187 0.2 1 563 54 54 LYS CD C 28.515 0.2 1 564 54 54 LYS CE C 41.275 0.2 1 565 54 54 LYS CG C 24.368 0.2 1 566 55 55 ALA HA H 4.340 0.02 1 567 55 55 ALA HB H 1.487 0.02 1 568 55 55 ALA C C 177.713 0.2 1 569 55 55 ALA CA C 52.212 0.2 1 570 55 55 ALA CB C 18.343 0.2 1 571 56 56 ALA HA H 4.424 0.02 1 572 56 56 ALA HB H 1.478 0.02 1 573 56 56 ALA C C 177.956 0.2 1 574 56 56 ALA CA C 52.078 0.2 1 575 56 56 ALA CB C 18.635 0.2 1 576 57 57 THR HA H 4.434 0.02 1 577 57 57 THR HB H 4.275 0.02 1 578 57 57 THR HG2 H 1.292 0.02 1 579 57 57 THR C C 174.378 0.2 1 580 57 57 THR CA C 61.280 0.2 1 581 57 57 THR CB C 69.211 0.2 1 582 57 57 THR CG2 C 20.991 0.2 1 583 58 58 VAL HA H 4.205 0.02 1 584 58 58 VAL HB H 2.179 0.02 1 585 58 58 VAL HG1 H 1.020 0.02 2 586 58 58 VAL HG2 H 1.037 0.02 2 587 58 58 VAL C C 176.514 0.2 1 588 58 58 VAL CA C 61.985 0.2 1 589 58 58 VAL CB C 32.033 0.2 1 590 58 58 VAL CG1 C 20.517 0.2 1 591 58 58 VAL CG2 C 20.030 0.2 1 592 59 59 GLY HA2 H 4.046 0.02 2 593 59 59 GLY HA3 H 4.046 0.02 2 594 59 59 GLY C C 174.096 0.2 1 595 59 59 GLY CA C 44.674 0.2 1 596 60 60 MET HA H 4.573 0.02 1 597 60 60 MET HB2 H 2.088 0.02 2 598 60 60 MET HB3 H 2.196 0.02 2 599 60 60 MET HG2 H 2.676 0.02 2 600 60 60 MET HG3 H 2.596 0.02 2 601 60 60 MET C C 176.681 0.2 1 602 60 60 MET CA C 54.942 0.2 1 603 60 60 MET CB C 32.326 0.2 1 604 60 60 MET CG C 31.468 0.2 1 605 61 61 GLY HA2 H 4.043 0.02 2 606 61 61 GLY HA3 H 4.043 0.02 2 607 61 61 GLY C C 173.986 0.2 1 608 61 61 GLY CA C 44.579 0.2 1 609 62 62 GLU HA H 4.365 0.02 1 610 62 62 GLU HB2 H 2.127 0.02 2 611 62 62 GLU HB3 H 2.020 0.02 2 612 62 62 GLU HG2 H 2.301 0.02 2 613 62 62 GLU HG3 H 2.301 0.02 2 614 62 62 GLU C C 176.821 0.2 1 615 62 62 GLU CA C 56.345 0.2 1 616 62 62 GLU CB C 29.593 0.2 1 617 62 62 GLU CG C 35.622 0.2 1 618 63 63 THR HA H 4.421 0.02 1 619 63 63 THR HB H 4.316 0.02 1 620 63 63 THR HG2 H 1.273 0.02 1 621 63 63 THR C C 174.421 0.2 1 622 63 63 THR CA C 61.203 0.2 1 623 63 63 THR CB C 69.341 0.2 1 624 63 63 THR CG2 C 20.934 0.2 1 625 64 64 GLU HA H 4.437 0.02 1 626 64 64 GLU HB2 H 2.025 0.02 2 627 64 64 GLU HB3 H 2.147 0.02 2 628 64 64 GLU HG2 H 2.326 0.02 2 629 64 64 GLU HG3 H 2.326 0.02 2 630 64 64 GLU C C 176.681 0.2 1 631 64 64 GLU CA C 56.013 0.2 1 632 64 64 GLU CB C 29.679 0.2 1 633 64 64 GLU CG C 35.694 0.2 1 634 65 65 LEU HA H 4.426 0.02 1 635 65 65 LEU HB2 H 1.681 0.02 2 636 65 65 LEU HB3 H 1.681 0.02 2 637 65 65 LEU HD1 H 0.933 0.02 2 638 65 65 LEU HD2 H 0.933 0.02 2 639 65 65 LEU HG H 1.689 0.02 1 640 65 65 LEU C C 177.281 0.2 1 641 65 65 LEU CA C 54.517 0.2 1 642 65 65 LEU CB C 42.058 0.2 1 643 65 65 LEU CD1 C 23.060 0.2 1 644 65 65 LEU CD2 C 23.060 0.2 1 645 65 65 LEU CG C 26.312 0.2 1 646 66 66 ASN H H 8.548 0.02 1 647 66 66 ASN HA H 4.630 0.02 1 648 66 66 ASN HB2 H 2.753 0.02 2 649 66 66 ASN HB3 H 2.825 0.02 2 650 66 66 ASN C C 176.344 0.2 1 651 66 66 ASN CA C 53.959 0.2 1 652 66 66 ASN CB C 40.364 0.2 1 653 66 66 ASN N N 118.210 0.2 1 654 67 67 ASP H H 8.174 0.02 1 655 67 67 ASP HA H 4.529 0.02 1 656 67 67 ASP HB2 H 2.753 0.02 2 657 67 67 ASP HB3 H 2.820 0.02 2 658 67 67 ASP C C 176.400 0.2 1 659 67 67 ASP CA C 54.151 0.2 1 660 67 67 ASP CB C 40.358 0.2 1 661 67 67 ASP N N 119.721 0.2 1 662 68 68 LEU H H 7.986 0.02 1 663 68 68 LEU HA H 4.409 0.02 1 664 68 68 LEU HB2 H 1.748 0.02 2 665 68 68 LEU HB3 H 1.658 0.02 2 666 68 68 LEU HD1 H 0.922 0.02 2 667 68 68 LEU HD2 H 0.986 0.02 2 668 68 68 LEU HG H 1.692 0.02 1 669 68 68 LEU C C 177.375 0.2 1 670 68 68 LEU CA C 54.727 0.2 1 671 68 68 LEU CB C 41.505 0.2 1 672 68 68 LEU CD1 C 22.788 0.2 1 673 68 68 LEU CD2 C 24.441 0.2 1 674 68 68 LEU CG C 26.412 0.2 1 675 68 68 LEU N N 121.067 0.2 1 676 69 69 ILE H H 7.947 0.02 1 677 69 69 ILE HA H 4.184 0.02 1 678 69 69 ILE HB H 1.947 0.02 1 679 69 69 ILE HD1 H 0.895 0.02 1 680 69 69 ILE HG12 H 1.509 0.02 1 681 69 69 ILE HG13 H 1.231 0.02 1 682 69 69 ILE HG2 H 0.953 0.02 1 683 69 69 ILE C C 176.674 0.2 1 684 69 69 ILE CA C 60.506 0.2 1 685 69 69 ILE CB C 38.064 0.2 1 686 69 69 ILE CD1 C 12.221 0.2 1 687 69 69 ILE CG1 C 26.778 0.2 1 688 69 69 ILE CG2 C 16.885 0.2 1 689 69 69 ILE N N 120.603 0.2 1 690 70 70 ASP H H 8.217 0.02 1 691 70 70 ASP HA H 4.661 0.02 1 692 70 70 ASP HB2 H 2.650 0.02 2 693 70 70 ASP HB3 H 2.748 0.02 2 694 70 70 ASP C C 177.400 0.2 1 695 70 70 ASP CA C 54.881 0.2 1 696 70 70 ASP CB C 40.846 0.2 1 697 70 70 ASP N N 122.999 0.2 1 698 71 71 GLU H H 8.334 0.02 1 699 71 71 GLU HA H 4.194 0.02 1 700 71 71 GLU HB2 H 2.022 0.02 2 701 71 71 GLU HB3 H 2.133 0.02 2 702 71 71 GLU HG2 H 2.328 0.02 2 703 71 71 GLU HG3 H 2.328 0.02 2 704 71 71 GLU C C 176.851 0.2 1 705 71 71 GLU CA C 57.288 0.2 1 706 71 71 GLU CB C 29.258 0.2 1 707 71 71 GLU CG C 35.880 0.2 1 708 71 71 GLU N N 121.515 0.2 1 709 72 72 ALA H H 8.249 0.02 1 710 72 72 ALA HA H 4.281 0.02 1 711 72 72 ALA HB H 1.450 0.02 1 712 72 72 ALA C C 178.456 0.2 1 713 72 72 ALA CA C 52.342 0.2 1 714 72 72 ALA CB C 18.340 0.2 1 715 72 72 ALA N N 123.653 0.2 1 716 73 73 VAL H H 7.804 0.02 1 717 73 73 VAL HA H 4.030 0.02 1 718 73 73 VAL HB H 2.052 0.02 1 719 73 73 VAL HG1 H 0.942 0.02 2 720 73 73 VAL HG2 H 0.842 0.02 2 721 73 73 VAL C C 176.411 0.2 1 722 73 73 VAL CA C 62.075 0.2 1 723 73 73 VAL CB C 31.780 0.2 1 724 73 73 VAL CG1 C 20.198 0.2 1 725 73 73 VAL CG2 C 20.453 0.2 1 726 73 73 VAL N N 117.674 0.2 1 727 74 74 GLN H H 8.059 0.02 1 728 74 74 GLN HA H 4.269 0.02 1 729 74 74 GLN HB2 H 1.975 0.02 2 730 74 74 GLN HB3 H 2.035 0.02 2 731 74 74 GLN HG2 H 2.279 0.02 2 732 74 74 GLN HG3 H 2.279 0.02 2 733 74 74 GLN C C 176.834 0.2 1 734 74 74 GLN CA C 55.642 0.2 1 735 74 74 GLN CB C 28.360 0.2 1 736 74 74 GLN CG C 32.928 0.2 1 737 74 74 GLN N N 121.275 0.2 1 738 75 75 TRP H H 10.162 0.02 1 739 75 75 TRP HA H 4.726 0.02 1 740 75 75 TRP HB2 H 3.316 0.02 2 741 75 75 TRP HB3 H 3.392 0.02 2 742 75 75 TRP HD1 H 7.317 0.02 1 743 75 75 TRP HE1 H 10.137 0.02 1 744 75 75 TRP HE3 H 7.665 0.02 1 745 75 75 TRP HH2 H 7.299 0.02 1 746 75 75 TRP HZ2 H 7.531 0.02 1 747 75 75 TRP HZ3 H 7.214 0.02 1 748 75 75 TRP CA C 56.486 0.2 1 749 75 75 TRP CB C 28.828 0.2 1 750 75 75 TRP CD1 C 126.541 0.2 1 751 75 75 TRP CE3 C 120.327 0.2 1 752 75 75 TRP CH2 C 123.992 0.2 1 753 75 75 TRP CZ2 C 114.009 0.2 1 754 75 75 TRP CZ3 C 121.385 0.2 1 755 75 75 TRP N N 129.197 0.2 1 756 75 75 TRP NE1 N 129.225 0.2 1 757 76 76 ALA HA H 4.181 0.02 1 758 76 76 ALA HB H 1.410 0.02 1 759 76 76 ALA C C 179.709 0.2 1 760 76 76 ALA CA C 53.105 0.2 1 761 76 76 ALA CB C 19.605 0.2 1 762 77 77 ARG HA H 4.481 0.02 1 763 77 77 ARG HB2 H 1.870 0.02 2 764 77 77 ARG HB3 H 2.019 0.02 2 765 77 77 ARG HD2 H 3.301 0.02 2 766 77 77 ARG HD3 H 3.301 0.02 2 767 77 77 ARG HG2 H 1.727 0.02 2 768 77 77 ARG HG3 H 1.727 0.02 2 769 77 77 ARG CA C 55.161 0.2 1 770 77 77 ARG CB C 30.601 0.2 1 771 77 77 ARG CD C 42.612 0.2 1 772 77 77 ARG CG C 26.665 0.2 1 773 78 78 GLU HA H 4.336 0.02 1 774 78 78 GLU HB2 H 2.079 0.02 2 775 78 78 GLU HB3 H 1.941 0.02 2 776 78 78 GLU HG2 H 2.295 0.02 2 777 78 78 GLU HG3 H 2.241 0.02 2 778 78 78 GLU C C 175.079 0.2 1 779 78 78 GLU CA C 55.904 0.2 1 780 78 78 GLU CB C 29.862 0.2 1 781 78 78 GLU CG C 35.692 0.2 1 782 79 79 HIS HA H 4.459 0.02 1 783 79 79 HIS HB2 H 2.998 0.02 2 784 79 79 HIS HB3 H 3.166 0.02 2 785 79 79 HIS HD2 H 6.976 0.02 1 786 79 79 HIS HE1 H 7.567 0.02 1 787 79 79 HIS C C 180.016 0.2 1 788 79 79 HIS CA C 57.065 0.2 1 789 79 79 HIS CB C 30.988 0.2 1 790 79 79 HIS CD2 C 120.007 0.2 1 791 79 79 HIS CE1 C 135.846 0.2 1 stop_ save_