data_17257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the Xanthomonas VirB7 ; _BMRB_accession_number 17257 _BMRB_flat_file_name bmr17257.str _Entry_type original _Submission_date 2010-10-15 _Accession_date 2010-10-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the VirB7 protein coded by the Xanthomonas Type IV Secretion System' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Souza Diorge P. . 2 Farah Chuck S. . 3 Salinas Roberto K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 658 "13C chemical shifts" 518 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 original author . stop_ _Original_release_date 2011-05-19 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Component of the Xanthomonadaceae Type IV Secretion System Combines a VirB7 Motif with a N0 Domain Found in Outer Membrane Transport Proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21589901 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Souza Diorge P. . 2 Andrade Maxuel O. . 3 Alvarez-Martinez Cristina E. . 4 Arantes Guilherme M. . 5 Farah Chuck S. . 6 Salinas Roberto K. . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 7 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2011 _Details . loop_ _Keyword NMR T4SS VirB7 Xanthomonas 'X-ray crystallography' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VirB7-Xac2622 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VirB7-Xac2622 monomer' $VirB7-Xac2622 stop_ _System_molecular_weight 12871.521 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VirB7-Xac2622 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VirB7-Xac2622 _Molecular_mass 12871.521 _Mol_thiol_state 'not present' loop_ _Biological_function 'Component of the Type IV Secretion System; Protein transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GSHMTKPAPDFGGRWKHVNH FDEAPTEIPLYTSYTYQATP MDGTLKTMLERWAADSNMQL SYNLPSDYTLIGPVSAISTT SVQQAATELSAVYAAQGVSV SVSANKLLVQPVPVSSGAKL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 20 GLY 2 21 SER 3 22 HIS 4 23 MET 5 24 THR 6 25 LYS 7 26 PRO 8 27 ALA 9 28 PRO 10 29 ASP 11 30 PHE 12 31 GLY 13 32 GLY 14 33 ARG 15 34 TRP 16 35 LYS 17 36 HIS 18 37 VAL 19 38 ASN 20 39 HIS 21 40 PHE 22 41 ASP 23 42 GLU 24 43 ALA 25 44 PRO 26 45 THR 27 46 GLU 28 47 ILE 29 48 PRO 30 49 LEU 31 50 TYR 32 51 THR 33 52 SER 34 53 TYR 35 54 THR 36 55 TYR 37 56 GLN 38 57 ALA 39 58 THR 40 59 PRO 41 60 MET 42 61 ASP 43 62 GLY 44 63 THR 45 64 LEU 46 65 LYS 47 66 THR 48 67 MET 49 68 LEU 50 69 GLU 51 70 ARG 52 71 TRP 53 72 ALA 54 73 ALA 55 74 ASP 56 75 SER 57 76 ASN 58 77 MET 59 78 GLN 60 79 LEU 61 80 SER 62 81 TYR 63 82 ASN 64 83 LEU 65 84 PRO 66 85 SER 67 86 ASP 68 87 TYR 69 88 THR 70 89 LEU 71 90 ILE 72 91 GLY 73 92 PRO 74 93 VAL 75 94 SER 76 95 ALA 77 96 ILE 78 97 SER 79 98 THR 80 99 THR 81 100 SER 82 101 VAL 83 102 GLN 84 103 GLN 85 104 ALA 86 105 ALA 87 106 THR 88 107 GLU 89 108 LEU 90 109 SER 91 110 ALA 92 111 VAL 93 112 TYR 94 113 ALA 95 114 ALA 96 115 GLN 97 116 GLY 98 117 VAL 99 118 SER 100 119 VAL 101 120 SER 102 121 VAL 103 122 SER 104 123 ALA 105 124 ASN 106 125 LYS 107 126 LEU 108 127 LEU 109 128 VAL 110 129 GLN 111 130 PRO 112 131 VAL 113 132 PRO 114 133 VAL 115 134 SER 116 135 SER 117 136 GLY 118 137 ALA 119 138 LYS 120 139 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2L4W "Nmr Structure Of The Xanthomonas Virb7" 100.00 120 100.00 100.00 3.65e-81 PDB 3OV5 "Atomic Structure Of The Xanthomonas Citri Virb7 Globular Domain" 70.00 85 100.00 100.00 6.95e-50 EMBL CAJ24488 "putative secreted protein [Xanthomonas campestris pv. vesicatoria str. 85-10]" 100.00 136 97.50 98.33 8.58e-79 EMBL CCF70408 "putative secreted protein [Xanthomonas axonopodis pv. punicae str. LMG 859]" 100.00 136 97.50 98.33 8.58e-79 EMBL CCG39329 "putative secreted protein [Xanthomonas citri pv. mangiferaeindicae LMG 941]" 100.00 139 97.50 98.33 1.55e-78 EMBL CDF62143 "VirB7 protein, type IV secretion system [Xanthomonas fuscans subsp. fuscans]" 100.00 139 97.50 98.33 1.55e-78 EMBL CDN21695 "putative secreted protein [Xanthomonas campestris pv. viticola]" 100.00 136 97.50 98.33 8.58e-79 GB AAM37471 "conserved hypothetical protein [Xanthomonas axonopodis pv. citri str. 306]" 100.00 139 97.50 98.33 1.55e-78 GB AGH78108 "hypothetical protein XAC29_13360 [Xanthomonas axonopodis Xac29-1]" 100.00 136 97.50 98.33 8.58e-79 GB AGI08427 "Hypothetical Protein XCAW_02646 [Xanthomonas citri subsp. citri Aw12879]" 100.00 136 97.50 98.33 8.58e-79 GB AJD69220 "hypothetical protein J151_02804 [Xanthomonas citri subsp. citri A306]" 100.00 136 97.50 98.33 8.58e-79 GB AJY82742 "Toxin co-regulated pilus biosynthesis protein Q [Xanthomonas citri subsp. citri]" 100.00 136 97.50 98.33 8.58e-79 REF WP_005914237 "MULTISPECIES: hypothetical protein [Xanthomonas]" 100.00 136 97.50 98.33 8.58e-79 REF WP_033836637 "hypothetical protein [Xanthomonas citri]" 100.00 136 97.50 98.33 1.01e-78 REF WP_039430902 "hypothetical protein [Xanthomonas vasicola]" 100.00 136 97.50 98.33 1.73e-78 REF WP_042598437 "hypothetical protein [Xanthomonas campestris]" 96.67 136 99.14 99.14 1.78e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $VirB7-Xac2622 'Xanthomonas axonopodis pv. citri' 92829 bacteria . Xanthomonas axonopodis 306 xac2622 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 $VirB7-Xac2622 'recombinant technology' . Escherichia coli BL21(DE3)RP pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 10mM deuterated sodium acetate buffer pH 5.0 50mM NaCl ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VirB7-Xac2622 0.2 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 10 mM '[U-99% 2H]' 'sodium chloride' 50 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 10mM deuterated sodium acetate buffer pH 5.0 50mM NaCl ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VirB7-Xac2622 0.2 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 10 mM '[U-99% 2H]' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 97.027.12.56 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 'Version 1.0. Release 15' loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle prediction' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Cyril Dominguez, Rolf Boelens and Alexandre M.J.J. Bonvin' 'NMR Spectroscopy Research Group, The Bijvoet Center for Biomolecular Research, Utrecht University, Netherlands.' http://www.nmr.chem.uu.nl/haddock/ stop_ loop_ _Task refinement stop_ _Details . save_ save_Pales _Saveframe_category software _Name PALES _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Markus Zweckstetter, Ad Bax' ; National Institutes of Health (NIH) 9000 Rockville Pike Bethesda, Maryland 20892 ; http://spin.niddk.nih.gov/bax/ stop_ loop_ _Task 'RDC data analysis' stop_ _Details . save_ save_MODULE2 _Saveframe_category software _Name MODULE2 _Version 2 loop_ _Vendor _Address _Electronic_address 'Patrice Dosset, Martin Blackledge' 'Institut de Biologie Structurale, Grenoble, France' http://www.ibs.fr/content/ibs_eng/presentation/lab/lrmn/ stop_ loop_ _Task 'RDC data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 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 Bruker _Model DRX _Field_strength 500 _Details 'Bruker DRX 500 MHZ, Institute of Chemistry, University of Sao Paulo, Sao Paulo - Brazil' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Varian Unity INOVA 600 MHz with Cold probe at The Brazilian Synchrotron Light Laboratory (LNLS), Campinas - Brazil' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Bruker Avance III 800MHz, Centro Nacional de Ressonancia Magnetica Nuclear Jiri Jonas (CNRMN), Federal University of Rio de Janeiro, Rio de Janeiro - Brazil' 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_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_J-modulated_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC J-modulated' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 10mM deuterated sodium acetate buffer pH 5.0 50mM NaCl ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.06 . M pH 5.0 . pH pressure 1 . atm temperature 313 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details ; 10mM deuterated sodium acetate buffer pH 5.0 50mM NaCl 5% C12E5/hexanol r=0.96 ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.06 . M pH 5.0 . pH pressure 1 . atm temperature 303 . 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 water C 13 protons ppm 1.0 na indirect . . . 0.251449530 water H 1 protons ppm 4.630 internal direct . . . 1.0 water N 15 protons ppm 1.0 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_ _Software_label $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C 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 'VirB7-Xac2622 monomer' _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 22 3 HIS HA H 4.749 0.005 1 2 22 3 HIS HB2 H 3.173 0.003 2 3 22 3 HIS HB3 H 3.286 0.002 2 4 22 3 HIS C C 174.273 0.000 1 5 22 3 HIS CA C 55.550 0.001 1 6 22 3 HIS CB C 29.326 0.033 1 7 23 4 MET H H 8.380 0.000 1 8 23 4 MET HA H 4.540 0.001 1 9 23 4 MET HB2 H 2.002 0.001 2 10 23 4 MET HB3 H 2.089 0.006 2 11 23 4 MET HG2 H 2.514 0.005 2 12 23 4 MET HG3 H 2.566 0.002 2 13 23 4 MET C C 176.034 0.005 1 14 23 4 MET CA C 55.646 0.023 1 15 23 4 MET CB C 33.204 0.007 1 16 23 4 MET CG C 31.995 0.017 1 17 23 4 MET N N 121.992 0.000 1 18 24 5 THR H H 8.172 0.000 1 19 24 5 THR HA H 4.330 0.006 1 20 24 5 THR HB H 4.164 0.005 1 21 24 5 THR HG2 H 1.198 0.005 1 22 24 5 THR C C 173.980 0.007 1 23 24 5 THR CA C 61.861 0.044 1 24 24 5 THR CB C 69.885 0.043 1 25 24 5 THR CG2 C 21.731 0.000 1 26 24 5 THR N N 116.332 0.000 1 27 25 6 LYS H H 8.218 0.001 1 28 25 6 LYS HA H 4.630 0.001 1 29 25 6 LYS HB2 H 1.717 0.006 2 30 25 6 LYS HB3 H 1.825 0.002 2 31 25 6 LYS HE2 H 3.006 0.002 2 32 25 6 LYS HE3 H 3.006 0.002 2 33 25 6 LYS HG2 H 1.467 0.000 2 34 25 6 LYS HG3 H 1.467 0.000 2 35 25 6 LYS C C 174.144 0.000 1 36 25 6 LYS CA C 54.133 0.000 1 37 25 6 LYS CB C 32.871 0.000 1 38 25 6 LYS CE C 41.983 0.000 1 39 25 6 LYS CG C 24.286 0.000 1 40 25 6 LYS N N 124.791 0.029 1 41 26 7 PRO HA H 4.392 0.003 1 42 26 7 PRO HB2 H 1.870 0.007 2 43 26 7 PRO HB3 H 2.231 0.008 2 44 26 7 PRO HD2 H 3.618 0.004 2 45 26 7 PRO HD3 H 3.795 0.004 2 46 26 7 PRO HG2 H 1.974 0.009 2 47 26 7 PRO HG3 H 1.974 0.009 2 48 26 7 PRO C C 176.085 0.009 1 49 26 7 PRO CA C 62.925 0.006 1 50 26 7 PRO CB C 32.102 0.021 1 51 26 7 PRO CD C 50.821 0.000 1 52 26 7 PRO CG C 27.281 0.000 1 53 27 8 ALA H H 8.207 0.001 1 54 27 8 ALA HA H 4.578 0.003 1 55 27 8 ALA HB H 1.374 0.003 1 56 27 8 ALA C C 175.617 0.000 1 57 27 8 ALA CA C 50.338 0.000 1 58 27 8 ALA CB C 18.406 0.000 1 59 27 8 ALA N N 125.233 0.003 1 60 28 9 PRO HA H 4.305 0.002 1 61 28 9 PRO HB2 H 1.654 0.003 2 62 28 9 PRO HB3 H 2.124 0.006 2 63 28 9 PRO HD2 H 3.610 0.002 2 64 28 9 PRO HD3 H 3.746 0.004 2 65 28 9 PRO HG2 H 1.946 0.003 2 66 28 9 PRO HG3 H 1.946 0.003 2 67 28 9 PRO C C 176.198 0.000 1 68 28 9 PRO CA C 63.162 0.010 1 69 28 9 PRO CB C 31.932 0.015 1 70 28 9 PRO CD C 50.525 0.039 1 71 28 9 PRO CG C 27.411 0.011 1 72 29 10 ASP H H 8.140 0.001 1 73 29 10 ASP HA H 4.559 0.004 1 74 29 10 ASP HB2 H 2.607 0.003 2 75 29 10 ASP HB3 H 2.607 0.003 2 76 29 10 ASP C C 176.240 0.001 1 77 29 10 ASP CA C 53.800 0.024 1 78 29 10 ASP CB C 41.253 0.025 1 79 29 10 ASP N N 119.342 0.009 1 80 30 11 PHE H H 8.159 0.001 1 81 30 11 PHE HA H 4.559 0.001 1 82 30 11 PHE HB2 H 3.037 0.002 2 83 30 11 PHE HB3 H 3.201 0.004 2 84 30 11 PHE HD1 H 7.226 0.007 3 85 30 11 PHE HD2 H 7.226 0.007 3 86 30 11 PHE HE1 H 7.332 0.003 3 87 30 11 PHE HE2 H 7.332 0.003 3 88 30 11 PHE HZ H 7.288 0.000 1 89 30 11 PHE C C 176.605 0.008 1 90 30 11 PHE CA C 58.183 0.003 1 91 30 11 PHE CB C 39.199 0.008 1 92 30 11 PHE CD1 C 131.746 0.004 3 93 30 11 PHE CD2 C 131.746 0.004 3 94 30 11 PHE CE1 C 131.653 0.005 3 95 30 11 PHE CE2 C 131.653 0.005 3 96 30 11 PHE CZ C 129.842 0.000 1 97 30 11 PHE N N 121.113 0.061 1 98 31 12 GLY H H 8.401 0.001 1 99 31 12 GLY HA2 H 3.901 0.000 2 100 31 12 GLY HA3 H 3.901 0.000 2 101 31 12 GLY C C 174.866 0.008 1 102 31 12 GLY CA C 45.768 0.019 1 103 31 12 GLY N N 109.792 0.026 1 104 32 13 GLY H H 7.955 0.001 1 105 32 13 GLY HA2 H 3.869 0.000 2 106 32 13 GLY HA3 H 3.869 0.000 2 107 32 13 GLY C C 174.626 0.009 1 108 32 13 GLY CA C 45.653 0.021 1 109 32 13 GLY N N 108.244 0.002 1 110 33 14 ARG H H 8.028 0.003 1 111 33 14 ARG HA H 4.157 0.004 1 112 33 14 ARG HB2 H 1.595 0.002 2 113 33 14 ARG HB3 H 1.595 0.002 2 114 33 14 ARG HD2 H 3.005 0.004 2 115 33 14 ARG HD3 H 3.005 0.004 2 116 33 14 ARG HE H 7.030 0.000 1 117 33 14 ARG HG2 H 1.338 0.004 2 118 33 14 ARG HG3 H 1.338 0.004 2 119 33 14 ARG C C 176.274 0.011 1 120 33 14 ARG CA C 56.870 0.043 1 121 33 14 ARG CB C 30.403 0.005 1 122 33 14 ARG CD C 43.272 0.006 1 123 33 14 ARG CG C 26.855 0.007 1 124 33 14 ARG CZ C 159.496 0.000 1 125 33 14 ARG N N 120.324 0.024 1 126 33 14 ARG NE N 84.938 0.000 1 127 34 15 TRP H H 7.945 0.004 1 128 34 15 TRP HA H 4.680 0.004 1 129 34 15 TRP HB2 H 3.181 0.007 2 130 34 15 TRP HB3 H 3.309 0.003 2 131 34 15 TRP HD1 H 7.223 0.005 1 132 34 15 TRP HE1 H 10.082 0.002 1 133 34 15 TRP HE3 H 7.573 0.007 1 134 34 15 TRP HH2 H 7.191 0.001 1 135 34 15 TRP HZ2 H 7.456 0.004 1 136 34 15 TRP HZ3 H 7.097 0.003 1 137 34 15 TRP C C 176.029 0.004 1 138 34 15 TRP CA C 57.015 0.015 1 139 34 15 TRP CB C 29.470 0.005 1 140 34 15 TRP CD1 C 127.155 0.051 1 141 34 15 TRP CE3 C 121.003 0.031 1 142 34 15 TRP CH2 C 124.731 0.019 1 143 34 15 TRP CZ2 C 114.591 0.011 1 144 34 15 TRP CZ3 C 122.025 0.079 1 145 34 15 TRP N N 119.939 0.015 1 146 34 15 TRP NE1 N 129.123 0.006 1 147 35 16 LYS H H 7.849 0.005 1 148 35 16 LYS HA H 4.165 0.002 1 149 35 16 LYS HB2 H 1.584 0.002 2 150 35 16 LYS HB3 H 1.663 0.001 2 151 35 16 LYS HD2 H 1.594 0.002 2 152 35 16 LYS HD3 H 1.594 0.002 2 153 35 16 LYS HE2 H 2.917 0.002 2 154 35 16 LYS HE3 H 2.917 0.002 2 155 35 16 LYS HG2 H 1.200 0.005 2 156 35 16 LYS HG3 H 1.200 0.005 2 157 35 16 LYS C C 176.007 0.002 1 158 35 16 LYS CA C 56.588 0.041 1 159 35 16 LYS CB C 33.074 0.014 1 160 35 16 LYS CD C 29.013 0.010 1 161 35 16 LYS CE C 41.946 0.003 1 162 35 16 LYS CG C 24.684 0.019 1 163 35 16 LYS N N 121.429 0.060 1 164 36 17 HIS H H 8.259 0.000 1 165 36 17 HIS HA H 4.654 0.003 1 166 36 17 HIS HB2 H 3.097 0.001 2 167 36 17 HIS HB3 H 3.204 0.006 2 168 36 17 HIS HD2 H 7.191 0.006 1 169 36 17 HIS HE1 H 8.382 0.000 1 170 36 17 HIS C C 174.320 0.000 1 171 36 17 HIS CA C 55.383 0.037 1 172 36 17 HIS CB C 29.248 0.000 1 173 36 17 HIS CD2 C 120.058 0.000 1 174 36 17 HIS CE1 C 136.703 0.000 1 175 36 17 HIS N N 119.253 0.000 1 176 37 18 VAL H H 7.996 0.003 1 177 37 18 VAL HA H 4.080 0.002 1 178 37 18 VAL HB H 2.016 0.003 1 179 37 18 VAL HG1 H 0.843 0.002 2 180 37 18 VAL HG2 H 0.871 0.003 2 181 37 18 VAL C C 175.373 0.000 1 182 37 18 VAL CA C 62.209 0.012 1 183 37 18 VAL CB C 32.984 0.049 1 184 37 18 VAL CG1 C 21.211 0.011 2 185 37 18 VAL CG2 C 20.453 0.005 2 186 37 18 VAL N N 120.693 0.014 1 187 38 19 ASN H H 8.367 0.001 1 188 38 19 ASN HA H 4.597 0.001 1 189 38 19 ASN HB2 H 2.630 0.001 2 190 38 19 ASN HB3 H 2.630 0.001 2 191 38 19 ASN HD21 H 6.840 0.005 2 192 38 19 ASN HD22 H 7.459 0.004 2 193 38 19 ASN C C 174.642 0.000 1 194 38 19 ASN CA C 53.193 0.025 1 195 38 19 ASN CB C 39.087 0.003 1 196 38 19 ASN CG C 176.598 0.000 1 197 38 19 ASN N N 121.482 0.003 1 198 38 19 ASN ND2 N 112.607 0.004 1 199 39 20 HIS H H 8.209 0.000 1 200 39 20 HIS HA H 4.604 0.003 1 201 39 20 HIS HB2 H 3.076 0.003 2 202 39 20 HIS HB3 H 3.158 0.004 2 203 39 20 HIS HD2 H 7.139 0.008 1 204 39 20 HIS HE1 H 8.321 0.000 1 205 39 20 HIS C C 173.942 0.000 1 206 39 20 HIS CA C 55.560 0.073 1 207 39 20 HIS CB C 29.183 0.029 1 208 39 20 HIS CD2 C 119.959 0.031 1 209 39 20 HIS CE1 C 137.308 0.000 1 210 39 20 HIS N N 118.312 0.000 1 211 40 21 PHE H H 8.220 0.002 1 212 40 21 PHE HA H 4.649 0.003 1 213 40 21 PHE HB2 H 2.932 0.002 2 214 40 21 PHE HB3 H 3.132 0.004 2 215 40 21 PHE HD1 H 7.227 0.002 3 216 40 21 PHE HD2 H 7.227 0.002 3 217 40 21 PHE HE1 H 7.308 0.000 3 218 40 21 PHE HE2 H 7.308 0.000 3 219 40 21 PHE C C 175.313 0.000 1 220 40 21 PHE CA C 57.702 0.010 1 221 40 21 PHE CB C 39.435 0.029 1 222 40 21 PHE CD1 C 131.782 0.000 3 223 40 21 PHE CD2 C 131.782 0.000 3 224 40 21 PHE N N 120.952 0.009 1 225 41 22 ASP H H 8.308 0.002 1 226 41 22 ASP HA H 4.660 0.001 1 227 41 22 ASP HB2 H 2.607 0.000 2 228 41 22 ASP HB3 H 2.772 0.005 2 229 41 22 ASP C C 175.762 0.000 1 230 41 22 ASP CA C 54.389 0.040 1 231 41 22 ASP CB C 41.264 0.037 1 232 41 22 ASP N N 121.267 0.041 1 233 42 23 GLU H H 8.121 0.000 1 234 42 23 GLU HA H 4.299 0.003 1 235 42 23 GLU HB2 H 1.955 0.003 2 236 42 23 GLU HB3 H 2.080 0.002 2 237 42 23 GLU HG2 H 2.303 0.003 2 238 42 23 GLU HG3 H 2.303 0.003 2 239 42 23 GLU C C 175.549 0.000 1 240 42 23 GLU CA C 56.479 0.004 1 241 42 23 GLU CB C 30.474 0.010 1 242 42 23 GLU CG C 35.989 0.019 1 243 42 23 GLU N N 120.013 0.000 1 244 43 24 ALA H H 8.140 0.002 1 245 43 24 ALA HA H 4.659 0.002 1 246 43 24 ALA HB H 1.361 0.000 1 247 43 24 ALA CA C 50.001 0.000 1 248 43 24 ALA CB C 18.832 0.001 1 249 43 24 ALA N N 125.128 0.001 1 250 44 25 PRO HD2 H 3.668 0.002 2 251 44 25 PRO HD3 H 3.734 0.006 2 252 44 25 PRO CA C 63.158 0.000 1 253 44 25 PRO CB C 32.193 0.000 1 254 44 25 PRO CD C 50.440 0.018 1 255 44 25 PRO CG C 27.301 0.000 1 256 45 26 THR H H 8.097 0.001 1 257 45 26 THR HA H 4.380 0.001 1 258 45 26 THR HB H 4.177 0.004 1 259 45 26 THR HG2 H 1.219 0.000 1 260 45 26 THR CA C 62.064 0.022 1 261 45 26 THR CB C 69.776 0.011 1 262 45 26 THR CG2 C 21.603 0.006 1 263 45 26 THR N N 113.968 0.016 1 264 46 27 GLU H H 8.285 0.003 1 265 46 27 GLU HA H 4.335 0.008 1 266 46 27 GLU HB2 H 1.962 0.006 2 267 46 27 GLU HB3 H 1.962 0.006 2 268 46 27 GLU HG2 H 2.097 0.004 2 269 46 27 GLU HG3 H 2.188 0.003 2 270 46 27 GLU CA C 56.174 0.034 1 271 46 27 GLU CB C 30.356 0.018 1 272 46 27 GLU CG C 36.035 0.038 1 273 46 27 GLU N N 123.484 0.029 1 274 47 28 ILE H H 8.106 0.002 1 275 47 28 ILE HA H 4.434 0.005 1 276 47 28 ILE HD1 H 0.748 0.007 1 277 47 28 ILE HG12 H 1.020 0.004 2 278 47 28 ILE HG13 H 1.397 0.008 2 279 47 28 ILE HG2 H 0.872 0.003 1 280 47 28 ILE CA C 58.481 0.000 1 281 47 28 ILE CB C 38.895 0.000 1 282 47 28 ILE CD1 C 13.430 0.000 1 283 47 28 ILE CG1 C 26.779 0.057 1 284 47 28 ILE CG2 C 17.195 0.016 1 285 47 28 ILE N N 123.817 0.000 1 286 48 29 PRO HA H 4.386 0.001 1 287 48 29 PRO HB2 H 1.731 0.001 2 288 48 29 PRO HB3 H 2.195 0.007 2 289 48 29 PRO HD2 H 3.659 0.004 2 290 48 29 PRO HD3 H 3.790 0.009 2 291 48 29 PRO HG2 H 2.007 0.000 2 292 48 29 PRO HG3 H 2.007 0.000 2 293 48 29 PRO C C 176.506 0.025 1 294 48 29 PRO CA C 63.066 0.003 1 295 48 29 PRO CB C 32.033 0.019 1 296 48 29 PRO CD C 51.049 0.000 1 297 48 29 PRO CG C 27.413 0.000 1 298 49 30 LEU H H 8.064 0.002 1 299 49 30 LEU HA H 4.267 0.002 1 300 49 30 LEU HB2 H 1.329 0.003 2 301 49 30 LEU HB3 H 1.505 0.004 2 302 49 30 LEU HD1 H 0.786 0.003 2 303 49 30 LEU HD2 H 0.834 0.002 2 304 49 30 LEU HG H 1.518 0.001 1 305 49 30 LEU C C 177.039 0.015 1 306 49 30 LEU CA C 55.254 0.021 1 307 49 30 LEU CB C 42.690 0.014 1 308 49 30 LEU CD1 C 23.648 0.003 2 309 49 30 LEU CD2 C 25.396 0.000 2 310 49 30 LEU CG C 26.961 0.001 1 311 49 30 LEU N N 121.897 0.068 1 312 50 31 TYR H H 7.971 0.002 1 313 50 31 TYR HA H 4.712 0.002 1 314 50 31 TYR HB2 H 2.969 0.004 2 315 50 31 TYR HB3 H 3.127 0.006 2 316 50 31 TYR HD1 H 7.129 0.002 3 317 50 31 TYR HD2 H 7.129 0.002 3 318 50 31 TYR HE1 H 6.826 0.005 3 319 50 31 TYR HE2 H 6.826 0.005 3 320 50 31 TYR C C 175.790 0.004 1 321 50 31 TYR CA C 57.379 0.015 1 322 50 31 TYR CB C 38.809 0.009 1 323 50 31 TYR CD1 C 133.386 0.025 3 324 50 31 TYR CD2 C 133.386 0.025 3 325 50 31 TYR CE1 C 118.226 0.008 3 326 50 31 TYR CE2 C 118.226 0.008 3 327 50 31 TYR N N 119.579 0.038 1 328 51 32 THR H H 8.016 0.002 1 329 51 32 THR HA H 4.393 0.003 1 330 51 32 THR HB H 4.224 0.003 1 331 51 32 THR HG2 H 1.179 0.002 1 332 51 32 THR C C 174.182 0.007 1 333 51 32 THR CA C 61.591 0.030 1 334 51 32 THR CB C 69.930 0.034 1 335 51 32 THR CG2 C 21.511 0.001 1 336 51 32 THR N N 115.095 0.017 1 337 52 33 SER H H 8.076 0.003 1 338 52 33 SER HA H 4.502 0.006 1 339 52 33 SER HB2 H 3.794 0.001 2 340 52 33 SER HB3 H 3.864 0.003 2 341 52 33 SER C C 173.067 0.004 1 342 52 33 SER CA C 58.150 0.029 1 343 52 33 SER CB C 64.161 0.030 1 344 52 33 SER N N 117.680 0.022 1 345 53 34 TYR H H 8.275 0.002 1 346 53 34 TYR HA H 4.079 0.003 1 347 53 34 TYR HB2 H 2.447 0.003 2 348 53 34 TYR HB3 H 2.821 0.003 2 349 53 34 TYR HD1 H 6.184 0.004 3 350 53 34 TYR HD2 H 6.184 0.004 3 351 53 34 TYR HE1 H 6.092 0.008 3 352 53 34 TYR HE2 H 6.092 0.008 3 353 53 34 TYR C C 174.230 0.005 1 354 53 34 TYR CA C 59.220 0.027 1 355 53 34 TYR CB C 39.810 0.012 1 356 53 34 TYR CD1 C 132.610 0.033 3 357 53 34 TYR CD2 C 132.610 0.033 3 358 53 34 TYR CE1 C 119.471 0.011 3 359 53 34 TYR CE2 C 119.471 0.011 3 360 53 34 TYR N N 125.187 0.012 1 361 54 35 THR H H 7.052 0.003 1 362 54 35 THR HA H 3.787 0.001 1 363 54 35 THR HB H 3.429 0.001 1 364 54 35 THR HG2 H 0.706 0.001 1 365 54 35 THR C C 172.575 0.000 1 366 54 35 THR CA C 61.528 0.050 1 367 54 35 THR CB C 69.582 0.039 1 368 54 35 THR CG2 C 21.701 0.001 1 369 54 35 THR N N 121.478 0.020 1 370 55 36 TYR H H 8.684 0.004 1 371 55 36 TYR HA H 3.117 0.003 1 372 55 36 TYR HB2 H 0.743 0.006 2 373 55 36 TYR HB3 H 2.354 0.008 2 374 55 36 TYR HD1 H 6.271 0.007 3 375 55 36 TYR HD2 H 6.271 0.007 3 376 55 36 TYR HE1 H 6.545 0.002 3 377 55 36 TYR HE2 H 6.545 0.002 3 378 55 36 TYR C C 172.836 0.015 1 379 55 36 TYR CA C 59.093 0.023 1 380 55 36 TYR CB C 36.109 0.010 1 381 55 36 TYR CD1 C 133.070 0.042 3 382 55 36 TYR CD2 C 133.070 0.042 3 383 55 36 TYR CE1 C 117.759 0.013 3 384 55 36 TYR CE2 C 117.759 0.013 3 385 55 36 TYR N N 128.247 0.019 1 386 56 37 GLN H H 7.658 0.002 1 387 56 37 GLN HA H 4.880 0.006 1 388 56 37 GLN HB2 H 2.050 0.002 2 389 56 37 GLN HB3 H 2.153 0.003 2 390 56 37 GLN HE21 H 6.696 0.001 2 391 56 37 GLN HE22 H 7.235 0.007 2 392 56 37 GLN HG2 H 2.302 0.003 2 393 56 37 GLN HG3 H 2.302 0.003 2 394 56 37 GLN C C 174.426 0.005 1 395 56 37 GLN CA C 54.281 0.012 1 396 56 37 GLN CB C 31.610 0.063 1 397 56 37 GLN CD C 180.447 0.027 1 398 56 37 GLN CG C 31.641 0.001 1 399 56 37 GLN N N 116.769 0.027 1 400 56 37 GLN NE2 N 110.489 0.004 1 401 57 38 ALA H H 9.915 0.001 1 402 57 38 ALA HA H 4.899 0.004 1 403 57 38 ALA HB H 1.486 0.001 1 404 57 38 ALA C C 177.755 0.000 1 405 57 38 ALA CA C 52.006 0.040 1 406 57 38 ALA CB C 20.710 0.012 1 407 57 38 ALA N N 126.977 0.004 1 408 58 39 THR H H 9.196 0.005 1 409 58 39 THR HA H 5.056 0.002 1 410 58 39 THR HB H 4.504 0.004 1 411 58 39 THR HG2 H 1.240 0.003 1 412 58 39 THR C C 174.838 0.000 1 413 58 39 THR CA C 59.429 0.000 1 414 58 39 THR CB C 69.940 0.000 1 415 58 39 THR CG2 C 21.169 0.001 1 416 58 39 THR N N 114.241 0.026 1 417 59 40 PRO HA H 4.347 0.002 1 418 59 40 PRO HB2 H 1.859 0.008 2 419 59 40 PRO HB3 H 2.368 0.002 2 420 59 40 PRO HD2 H 3.798 0.006 2 421 59 40 PRO HD3 H 3.855 0.004 2 422 59 40 PRO HG2 H 2.100 0.000 2 423 59 40 PRO HG3 H 2.100 0.000 2 424 59 40 PRO C C 176.947 0.000 1 425 59 40 PRO CA C 64.768 0.019 1 426 59 40 PRO CB C 32.063 0.002 1 427 59 40 PRO CD C 51.278 0.000 1 428 59 40 PRO CG C 27.754 0.000 1 429 60 41 MET H H 7.465 0.001 1 430 60 41 MET HA H 4.393 0.002 1 431 60 41 MET HB2 H 1.885 0.002 2 432 60 41 MET HB3 H 2.163 0.004 2 433 60 41 MET HE H 2.095 0.001 1 434 60 41 MET HG2 H 2.562 0.001 2 435 60 41 MET HG3 H 2.599 0.003 2 436 60 41 MET C C 176.793 0.021 1 437 60 41 MET CA C 55.868 0.023 1 438 60 41 MET CB C 32.348 0.078 1 439 60 41 MET CE C 16.991 0.007 1 440 60 41 MET CG C 32.690 0.016 1 441 60 41 MET N N 112.499 0.001 1 442 61 42 ASP H H 7.691 0.005 1 443 61 42 ASP HA H 4.511 0.003 1 444 61 42 ASP HB2 H 2.431 0.005 2 445 61 42 ASP HB3 H 2.864 0.001 2 446 61 42 ASP C C 177.189 0.000 1 447 61 42 ASP CA C 56.270 0.019 1 448 61 42 ASP CB C 42.334 0.031 1 449 61 42 ASP N N 120.685 0.009 1 450 62 43 GLY H H 8.362 0.001 1 451 62 43 GLY HA2 H 3.917 0.003 2 452 62 43 GLY HA3 H 4.141 0.007 2 453 62 43 GLY C C 175.203 0.017 1 454 62 43 GLY CA C 46.708 0.008 1 455 62 43 GLY N N 108.101 0.013 1 456 63 44 THR H H 8.040 0.002 1 457 63 44 THR HA H 4.929 0.001 1 458 63 44 THR HB H 4.549 0.003 1 459 63 44 THR HG2 H 0.968 0.001 1 460 63 44 THR C C 172.886 0.007 1 461 63 44 THR CA C 59.288 0.031 1 462 63 44 THR CB C 71.800 0.013 1 463 63 44 THR CG2 C 22.201 0.003 1 464 63 44 THR N N 112.010 0.010 1 465 64 45 LEU H H 9.074 0.002 1 466 64 45 LEU HA H 3.891 0.006 1 467 64 45 LEU HB2 H 1.264 0.009 2 468 64 45 LEU HB3 H 2.084 0.008 2 469 64 45 LEU HD1 H 0.393 0.002 2 470 64 45 LEU HD2 H 0.551 0.003 2 471 64 45 LEU HG H 1.428 0.002 1 472 64 45 LEU C C 177.445 0.012 1 473 64 45 LEU CA C 58.687 0.016 1 474 64 45 LEU CB C 43.453 0.062 1 475 64 45 LEU CD1 C 25.295 0.020 2 476 64 45 LEU CD2 C 23.665 0.005 2 477 64 45 LEU CG C 27.046 0.041 1 478 64 45 LEU N N 121.693 0.009 1 479 65 46 LYS H H 10.106 0.004 1 480 65 46 LYS HA H 3.453 0.004 1 481 65 46 LYS HB2 H 1.015 0.003 2 482 65 46 LYS HB3 H 1.614 0.006 2 483 65 46 LYS HD2 H 0.676 0.005 2 484 65 46 LYS HD3 H 0.947 0.008 2 485 65 46 LYS HE2 H 2.465 0.004 2 486 65 46 LYS HE3 H 2.564 0.007 2 487 65 46 LYS HG2 H 0.260 0.007 2 488 65 46 LYS HG3 H 0.260 0.007 2 489 65 46 LYS C C 178.153 0.011 1 490 65 46 LYS CA C 60.936 0.030 1 491 65 46 LYS CB C 31.664 0.032 1 492 65 46 LYS CD C 29.664 0.021 1 493 65 46 LYS CE C 41.644 0.026 1 494 65 46 LYS CG C 25.075 0.020 1 495 65 46 LYS N N 119.561 0.014 1 496 66 47 THR H H 7.395 0.001 1 497 66 47 THR HA H 3.898 0.002 1 498 66 47 THR HB H 4.297 0.002 1 499 66 47 THR HG2 H 1.370 0.001 1 500 66 47 THR C C 177.671 0.012 1 501 66 47 THR CA C 66.076 0.059 1 502 66 47 THR CB C 68.736 0.052 1 503 66 47 THR CG2 C 22.525 0.001 1 504 66 47 THR N N 110.984 0.008 1 505 67 48 MET H H 8.066 0.001 1 506 67 48 MET HA H 3.957 0.009 1 507 67 48 MET HB2 H 1.773 0.006 2 508 67 48 MET HB3 H 2.014 0.011 2 509 67 48 MET HE H 1.255 0.002 1 510 67 48 MET HG2 H 0.717 0.006 2 511 67 48 MET HG3 H 2.342 0.004 2 512 67 48 MET C C 176.888 0.007 1 513 67 48 MET CA C 59.388 0.010 1 514 67 48 MET CB C 33.866 0.046 1 515 67 48 MET CE C 17.529 0.005 1 516 67 48 MET CG C 31.512 0.022 1 517 67 48 MET N N 123.040 0.007 1 518 68 49 LEU H H 8.061 0.003 1 519 68 49 LEU HA H 3.610 0.004 1 520 68 49 LEU HB2 H 1.266 0.009 2 521 68 49 LEU HB3 H 1.861 0.005 2 522 68 49 LEU HD1 H 0.417 0.003 2 523 68 49 LEU HD2 H 0.740 0.004 2 524 68 49 LEU HG H 1.631 0.006 1 525 68 49 LEU C C 179.059 0.004 1 526 68 49 LEU CA C 57.731 0.026 1 527 68 49 LEU CB C 41.940 0.025 1 528 68 49 LEU CD1 C 23.417 0.003 2 529 68 49 LEU CD2 C 27.686 0.011 2 530 68 49 LEU CG C 26.601 0.025 1 531 68 49 LEU N N 116.152 0.030 1 532 69 50 GLU H H 8.603 0.001 1 533 69 50 GLU HA H 3.902 0.001 1 534 69 50 GLU HB2 H 1.965 0.003 2 535 69 50 GLU HB3 H 2.235 0.003 2 536 69 50 GLU HG2 H 2.228 0.001 2 537 69 50 GLU HG3 H 2.470 0.004 2 538 69 50 GLU C C 179.283 0.000 1 539 69 50 GLU CA C 59.653 0.016 1 540 69 50 GLU CB C 29.180 0.023 1 541 69 50 GLU CG C 36.906 0.006 1 542 69 50 GLU N N 119.212 0.017 1 543 70 51 ARG H H 7.635 0.005 1 544 70 51 ARG HA H 4.247 0.004 1 545 70 51 ARG HB2 H 1.847 0.006 2 546 70 51 ARG HB3 H 2.417 0.006 2 547 70 51 ARG HD2 H 3.172 0.008 2 548 70 51 ARG HD3 H 3.704 0.009 2 549 70 51 ARG HE H 9.782 0.002 1 550 70 51 ARG HG2 H 1.698 0.005 2 551 70 51 ARG HG3 H 1.954 0.005 2 552 70 51 ARG C C 177.758 0.004 1 553 70 51 ARG CA C 60.098 0.026 1 554 70 51 ARG CB C 29.870 0.000 1 555 70 51 ARG CD C 42.705 0.028 1 556 70 51 ARG CG C 26.753 0.045 1 557 70 51 ARG CZ C 159.923 0.000 1 558 70 51 ARG N N 123.058 0.010 1 559 70 51 ARG NE N 83.377 0.000 1 560 71 52 TRP H H 9.170 0.005 1 561 71 52 TRP HA H 4.880 0.004 1 562 71 52 TRP HB2 H 3.278 0.005 2 563 71 52 TRP HB3 H 3.585 0.005 2 564 71 52 TRP HD1 H 7.199 0.004 1 565 71 52 TRP HE1 H 9.631 0.002 1 566 71 52 TRP HH2 H 6.886 0.005 1 567 71 52 TRP HZ2 H 7.098 0.006 1 568 71 52 TRP HZ3 H 6.597 0.003 1 569 71 52 TRP C C 180.230 0.034 1 570 71 52 TRP CA C 58.527 0.035 1 571 71 52 TRP CB C 30.100 0.049 1 572 71 52 TRP CD1 C 124.813 0.033 1 573 71 52 TRP CH2 C 123.377 0.027 1 574 71 52 TRP CZ2 C 114.680 0.039 1 575 71 52 TRP CZ3 C 121.173 0.031 1 576 71 52 TRP N N 118.551 0.005 1 577 71 52 TRP NE1 N 127.694 0.032 1 578 72 53 ALA H H 8.943 0.002 1 579 72 53 ALA HA H 3.971 0.002 1 580 72 53 ALA HB H 1.474 0.001 1 581 72 53 ALA C C 179.009 0.014 1 582 72 53 ALA CA C 55.817 0.013 1 583 72 53 ALA CB C 17.849 0.004 1 584 72 53 ALA N N 121.120 0.015 1 585 73 54 ALA H H 8.240 0.001 1 586 73 54 ALA HA H 4.240 0.002 1 587 73 54 ALA HB H 1.620 0.003 1 588 73 54 ALA C C 181.735 0.018 1 589 73 54 ALA CA C 55.350 0.001 1 590 73 54 ALA CB C 18.215 0.011 1 591 73 54 ALA N N 121.671 0.002 1 592 74 55 ASP H H 8.879 0.001 1 593 74 55 ASP HA H 4.334 0.006 1 594 74 55 ASP HB2 H 2.301 0.005 2 595 74 55 ASP HB3 H 2.719 0.004 2 596 74 55 ASP C C 177.376 0.030 1 597 74 55 ASP CA C 56.318 0.023 1 598 74 55 ASP CB C 40.207 0.008 1 599 74 55 ASP N N 117.663 0.005 1 600 75 56 SER H H 7.465 0.002 1 601 75 56 SER HA H 4.401 0.002 1 602 75 56 SER HB2 H 3.488 0.004 2 603 75 56 SER HB3 H 3.879 0.003 2 604 75 56 SER C C 173.264 0.020 1 605 75 56 SER CA C 57.269 0.045 1 606 75 56 SER CB C 64.238 0.043 1 607 75 56 SER N N 110.749 0.008 1 608 76 57 ASN H H 7.790 0.004 1 609 76 57 ASN HA H 4.477 0.002 1 610 76 57 ASN HB2 H 2.764 0.005 2 611 76 57 ASN HB3 H 3.165 0.003 2 612 76 57 ASN HD21 H 6.750 0.005 2 613 76 57 ASN HD22 H 7.451 0.001 2 614 76 57 ASN C C 174.317 0.000 1 615 76 57 ASN CA C 54.711 0.023 1 616 76 57 ASN CB C 37.247 0.017 1 617 76 57 ASN CG C 178.453 0.001 1 618 76 57 ASN N N 117.724 0.075 1 619 76 57 ASN ND2 N 111.861 0.027 1 620 77 58 MET H H 8.669 0.002 1 621 77 58 MET HA H 4.828 0.002 1 622 77 58 MET HB2 H 1.581 0.006 2 623 77 58 MET HB3 H 2.191 0.004 2 624 77 58 MET HE H 1.942 0.002 1 625 77 58 MET HG2 H 2.308 0.003 2 626 77 58 MET HG3 H 2.619 0.003 2 627 77 58 MET C C 175.083 0.001 1 628 77 58 MET CA C 54.941 0.026 1 629 77 58 MET CB C 37.608 0.007 1 630 77 58 MET CE C 17.572 0.001 1 631 77 58 MET CG C 32.647 0.026 1 632 77 58 MET N N 116.546 0.009 1 633 78 59 GLN H H 8.380 0.002 1 634 78 59 GLN HA H 4.575 0.002 1 635 78 59 GLN HB2 H 1.869 0.004 2 636 78 59 GLN HB3 H 2.049 0.003 2 637 78 59 GLN HE21 H 6.762 0.005 2 638 78 59 GLN HE22 H 7.434 0.004 2 639 78 59 GLN HG2 H 2.306 0.004 2 640 78 59 GLN HG3 H 2.382 0.003 2 641 78 59 GLN C C 174.742 0.003 1 642 78 59 GLN CA C 54.742 0.034 1 643 78 59 GLN CB C 31.051 0.010 1 644 78 59 GLN CD C 180.206 0.006 1 645 78 59 GLN CG C 34.110 0.004 1 646 78 59 GLN N N 118.741 0.011 1 647 78 59 GLN NE2 N 111.668 0.011 1 648 79 60 LEU H H 8.807 0.005 1 649 79 60 LEU HA H 5.096 0.003 1 650 79 60 LEU HB2 H 1.131 0.004 2 651 79 60 LEU HB3 H 2.018 0.006 2 652 79 60 LEU HD1 H 0.914 0.003 2 653 79 60 LEU HD2 H 0.973 0.003 2 654 79 60 LEU HG H 1.559 0.004 1 655 79 60 LEU C C 175.984 0.009 1 656 79 60 LEU CA C 54.074 0.024 1 657 79 60 LEU CB C 44.168 0.014 1 658 79 60 LEU CD1 C 27.583 0.009 2 659 79 60 LEU CD2 C 24.863 0.013 2 660 79 60 LEU CG C 27.796 0.009 1 661 79 60 LEU N N 125.050 0.032 1 662 80 61 SER H H 9.209 0.004 1 663 80 61 SER HA H 4.784 0.002 1 664 80 61 SER HB2 H 3.628 0.003 2 665 80 61 SER HB3 H 3.970 0.001 2 666 80 61 SER C C 171.767 0.000 1 667 80 61 SER CA C 56.621 0.031 1 668 80 61 SER CB C 63.416 0.031 1 669 80 61 SER N N 124.297 0.016 1 670 81 62 TYR H H 9.118 0.003 1 671 81 62 TYR HA H 4.483 0.002 1 672 81 62 TYR HB2 H 2.342 0.006 2 673 81 62 TYR HB3 H 3.468 0.004 2 674 81 62 TYR HD1 H 6.998 0.005 3 675 81 62 TYR HD2 H 6.998 0.005 3 676 81 62 TYR HE1 H 6.586 0.005 3 677 81 62 TYR HE2 H 6.586 0.005 3 678 81 62 TYR C C 174.321 0.004 1 679 81 62 TYR CA C 58.284 0.007 1 680 81 62 TYR CB C 38.815 0.001 1 681 81 62 TYR CD1 C 132.597 0.060 3 682 81 62 TYR CD2 C 132.597 0.060 3 683 81 62 TYR CE1 C 118.659 0.017 3 684 81 62 TYR CE2 C 118.659 0.017 3 685 81 62 TYR N N 129.164 0.015 1 686 82 63 ASN H H 8.243 0.001 1 687 82 63 ASN HA H 5.142 0.003 1 688 82 63 ASN HB2 H 2.841 0.002 2 689 82 63 ASN HB3 H 3.050 0.002 2 690 82 63 ASN HD21 H 6.798 0.006 2 691 82 63 ASN HD22 H 6.997 0.005 2 692 82 63 ASN C C 173.951 0.000 1 693 82 63 ASN CA C 52.680 0.018 1 694 82 63 ASN CB C 38.437 0.011 1 695 82 63 ASN CG C 177.479 0.008 1 696 82 63 ASN N N 126.914 0.042 1 697 82 63 ASN ND2 N 111.885 0.032 1 698 83 64 LEU H H 6.213 0.003 1 699 83 64 LEU HA H 4.795 0.006 1 700 83 64 LEU HB2 H 1.596 0.006 2 701 83 64 LEU HB3 H 1.795 0.004 2 702 83 64 LEU HD1 H 0.754 0.003 2 703 83 64 LEU HD2 H 0.759 0.002 2 704 83 64 LEU HG H 1.020 0.006 1 705 83 64 LEU C C 176.131 0.000 1 706 83 64 LEU CA C 52.064 0.000 1 707 83 64 LEU CB C 42.963 0.000 1 708 83 64 LEU CD1 C 27.233 0.020 2 709 83 64 LEU CD2 C 23.085 0.005 2 710 83 64 LEU CG C 27.280 0.036 1 711 83 64 LEU N N 116.045 0.019 1 712 84 65 PRO HA H 4.603 0.005 1 713 84 65 PRO HB2 H 2.169 0.004 2 714 84 65 PRO HB3 H 2.274 0.002 2 715 84 65 PRO HD2 H 3.737 0.003 2 716 84 65 PRO HD3 H 3.911 0.007 2 717 84 65 PRO HG2 H 2.032 0.003 2 718 84 65 PRO HG3 H 2.127 0.004 2 719 84 65 PRO C C 175.587 0.000 1 720 84 65 PRO CA C 63.715 0.000 1 721 84 65 PRO CB C 32.070 0.019 1 722 84 65 PRO CD C 50.489 0.029 1 723 84 65 PRO CG C 26.848 0.018 1 724 85 66 SER H H 7.143 0.002 1 725 85 66 SER HA H 4.780 0.000 1 726 85 66 SER HB2 H 3.584 0.001 2 727 85 66 SER HB3 H 3.584 0.001 2 728 85 66 SER C C 172.102 0.000 1 729 85 66 SER CA C 56.601 0.006 1 730 85 66 SER CB C 65.840 0.027 1 731 85 66 SER N N 111.767 0.006 1 732 86 67 ASP H H 8.452 0.005 1 733 86 67 ASP HA H 5.053 0.004 1 734 86 67 ASP HB2 H 2.378 0.006 2 735 86 67 ASP HB3 H 2.679 0.005 2 736 86 67 ASP C C 174.664 0.000 1 737 86 67 ASP CA C 51.896 0.023 1 738 86 67 ASP CB C 42.559 0.046 1 739 86 67 ASP N N 122.391 0.024 1 740 87 68 TYR H H 9.560 0.003 1 741 87 68 TYR HA H 4.915 0.000 1 742 87 68 TYR HB2 H 2.397 0.010 2 743 87 68 TYR HB3 H 3.219 0.005 2 744 87 68 TYR HD1 H 7.078 0.005 3 745 87 68 TYR HD2 H 7.078 0.005 3 746 87 68 TYR HE1 H 6.700 0.006 3 747 87 68 TYR HE2 H 6.700 0.006 3 748 87 68 TYR C C 175.687 0.000 1 749 87 68 TYR CA C 57.540 0.029 1 750 87 68 TYR CB C 43.184 0.074 1 751 87 68 TYR CD1 C 132.648 0.001 3 752 87 68 TYR CD2 C 132.648 0.001 3 753 87 68 TYR CE1 C 118.387 0.026 3 754 87 68 TYR CE2 C 118.387 0.026 3 755 87 68 TYR N N 119.356 0.018 1 756 88 69 THR H H 8.538 0.001 1 757 88 69 THR HA H 4.241 0.001 1 758 88 69 THR HG2 H 1.340 0.001 1 759 88 69 THR CA C 62.804 0.000 1 760 88 69 THR CG2 C 22.956 0.000 1 761 88 69 THR N N 115.326 0.011 1 762 89 70 LEU H H 8.221 0.002 1 763 89 70 LEU HA H 4.497 0.005 1 764 89 70 LEU HB2 H 1.172 0.008 2 765 89 70 LEU HB3 H 1.694 0.005 2 766 89 70 LEU HD1 H 0.866 0.001 2 767 89 70 LEU HD2 H 0.874 0.001 2 768 89 70 LEU HG H 1.279 0.004 1 769 89 70 LEU CA C 54.959 0.001 1 770 89 70 LEU CB C 41.504 0.041 1 771 89 70 LEU CD1 C 26.588 0.002 2 772 89 70 LEU CD2 C 23.181 0.052 2 773 89 70 LEU CG C 27.468 0.004 1 774 89 70 LEU N N 124.477 0.032 1 775 90 71 ILE H H 6.623 0.005 1 776 90 71 ILE HA H 4.628 0.001 1 777 90 71 ILE HB H 1.932 0.005 1 778 90 71 ILE HD1 H 0.538 0.004 1 779 90 71 ILE HG12 H 1.018 0.005 2 780 90 71 ILE HG13 H 1.018 0.005 2 781 90 71 ILE HG2 H 0.849 0.005 1 782 90 71 ILE C C 176.424 0.000 1 783 90 71 ILE CA C 60.376 0.000 1 784 90 71 ILE CB C 40.396 0.012 1 785 90 71 ILE CD1 C 13.541 0.002 1 786 90 71 ILE CG1 C 25.578 0.000 1 787 90 71 ILE CG2 C 18.493 0.011 1 788 90 71 ILE N N 116.871 0.051 1 789 91 72 GLY H H 8.662 0.002 1 790 91 72 GLY HA2 H 3.833 0.002 2 791 91 72 GLY HA3 H 4.159 0.002 2 792 91 72 GLY CA C 48.700 0.000 1 793 91 72 GLY N N 109.067 0.008 1 794 92 73 PRO HA H 4.433 0.003 1 795 92 73 PRO HB2 H 1.692 0.003 2 796 92 73 PRO HB3 H 2.489 0.003 2 797 92 73 PRO HD2 H 3.327 0.001 2 798 92 73 PRO HD3 H 3.751 0.004 2 799 92 73 PRO HG2 H 1.984 0.007 2 800 92 73 PRO HG3 H 1.984 0.007 2 801 92 73 PRO C C 178.374 0.000 1 802 92 73 PRO CA C 64.924 0.001 1 803 92 73 PRO CB C 32.739 0.001 1 804 92 73 PRO CD C 51.472 0.006 1 805 92 73 PRO CG C 27.530 0.000 1 806 93 74 VAL H H 8.172 0.003 1 807 93 74 VAL HA H 3.752 0.002 1 808 93 74 VAL HB H 2.316 0.003 1 809 93 74 VAL HG1 H 1.118 0.003 2 810 93 74 VAL HG2 H 1.189 0.005 2 811 93 74 VAL C C 178.198 0.006 1 812 93 74 VAL CA C 65.509 0.023 1 813 93 74 VAL CB C 31.264 0.029 1 814 93 74 VAL CG1 C 22.578 0.004 2 815 93 74 VAL CG2 C 24.508 0.008 2 816 93 74 VAL N N 116.940 0.023 1 817 94 75 SER H H 8.268 0.005 1 818 94 75 SER HA H 4.221 0.001 1 819 94 75 SER HB2 H 4.003 0.004 2 820 94 75 SER HB3 H 4.003 0.004 2 821 94 75 SER C C 173.269 0.011 1 822 94 75 SER CA C 61.208 0.082 1 823 94 75 SER CB C 63.183 0.050 1 824 94 75 SER N N 115.860 0.010 1 825 95 76 ALA H H 7.180 0.005 1 826 95 76 ALA HA H 4.386 0.003 1 827 95 76 ALA HB H 1.462 0.004 1 828 95 76 ALA C C 177.771 0.006 1 829 95 76 ALA CA C 52.315 0.023 1 830 95 76 ALA CB C 19.554 0.013 1 831 95 76 ALA N N 121.685 0.005 1 832 96 77 ILE H H 7.435 0.005 1 833 96 77 ILE HA H 3.929 0.003 1 834 96 77 ILE HB H 2.075 0.007 1 835 96 77 ILE HD1 H 1.088 0.001 1 836 96 77 ILE HG12 H 1.314 0.004 2 837 96 77 ILE HG13 H 1.850 0.002 2 838 96 77 ILE HG2 H 1.064 0.000 1 839 96 77 ILE C C 176.174 0.052 1 840 96 77 ILE CA C 62.940 0.050 1 841 96 77 ILE CB C 38.330 0.026 1 842 96 77 ILE CD1 C 14.709 0.002 1 843 96 77 ILE CG1 C 27.450 0.017 1 844 96 77 ILE CG2 C 15.450 0.013 1 845 96 77 ILE N N 119.408 0.032 1 846 97 78 SER H H 8.910 0.005 1 847 97 78 SER HA H 4.840 0.002 1 848 97 78 SER HB2 H 3.721 0.002 2 849 97 78 SER HB3 H 3.823 0.002 2 850 97 78 SER C C 173.078 0.000 1 851 97 78 SER CA C 58.214 0.058 1 852 97 78 SER CB C 61.996 0.064 1 853 97 78 SER N N 123.485 0.022 1 854 98 79 THR H H 7.981 0.004 1 855 98 79 THR HA H 5.095 0.003 1 856 98 79 THR HB H 4.469 0.002 1 857 98 79 THR HG2 H 1.090 0.002 1 858 98 79 THR C C 172.368 0.017 1 859 98 79 THR CA C 58.761 0.063 1 860 98 79 THR CB C 68.440 0.017 1 861 98 79 THR CG2 C 19.472 0.005 1 862 98 79 THR N N 120.396 0.019 1 863 99 80 THR H H 8.330 0.001 1 864 99 80 THR HA H 5.076 0.004 1 865 99 80 THR HB H 4.599 0.001 1 866 99 80 THR HG2 H 1.142 0.002 1 867 99 80 THR C C 174.887 0.002 1 868 99 80 THR CA C 61.958 0.027 1 869 99 80 THR CB C 69.412 0.028 1 870 99 80 THR CG2 C 21.531 0.005 1 871 99 80 THR N N 117.002 0.019 1 872 100 81 SER H H 8.449 0.006 1 873 100 81 SER HA H 4.992 0.003 1 874 100 81 SER HB2 H 3.876 0.003 2 875 100 81 SER HB3 H 3.998 0.002 2 876 100 81 SER C C 174.824 0.000 1 877 100 81 SER CA C 55.092 0.051 1 878 100 81 SER CB C 63.345 0.055 1 879 100 81 SER N N 117.845 0.055 1 880 101 82 VAL H H 9.025 0.007 1 881 101 82 VAL HA H 2.898 0.002 1 882 101 82 VAL HB H 1.690 0.002 1 883 101 82 VAL HG1 H 0.477 0.002 2 884 101 82 VAL HG2 H 0.924 0.002 2 885 101 82 VAL C C 175.685 0.004 1 886 101 82 VAL CA C 64.347 0.024 1 887 101 82 VAL CB C 30.465 0.029 1 888 101 82 VAL CG1 C 21.956 0.002 2 889 101 82 VAL CG2 C 19.507 0.003 2 890 101 82 VAL N N 132.188 0.016 1 891 102 83 GLN H H 7.934 0.008 1 892 102 83 GLN HA H 3.912 0.003 1 893 102 83 GLN HB2 H 1.984 0.003 2 894 102 83 GLN HB3 H 1.984 0.003 2 895 102 83 GLN HE21 H 6.852 0.005 2 896 102 83 GLN HE22 H 7.420 0.005 2 897 102 83 GLN HG2 H 2.341 0.003 2 898 102 83 GLN HG3 H 2.480 0.002 2 899 102 83 GLN C C 178.786 0.001 1 900 102 83 GLN CA C 59.574 0.012 1 901 102 83 GLN CB C 27.999 0.022 1 902 102 83 GLN CD C 179.666 0.006 1 903 102 83 GLN CG C 34.172 0.005 1 904 102 83 GLN N N 121.159 0.006 1 905 102 83 GLN NE2 N 111.208 0.001 1 906 103 84 GLN H H 7.818 0.005 1 907 103 84 GLN HA H 4.069 0.003 1 908 103 84 GLN HB2 H 2.176 0.004 2 909 103 84 GLN HB3 H 2.298 0.004 2 910 103 84 GLN HE21 H 6.910 0.004 2 911 103 84 GLN HE22 H 7.926 0.004 2 912 103 84 GLN HG2 H 2.413 0.005 2 913 103 84 GLN HG3 H 2.488 0.003 2 914 103 84 GLN C C 177.995 0.020 1 915 103 84 GLN CA C 58.568 0.019 1 916 103 84 GLN CB C 27.843 0.014 1 917 103 84 GLN CD C 180.028 0.009 1 918 103 84 GLN CG C 33.043 0.009 1 919 103 84 GLN N N 121.653 0.019 1 920 103 84 GLN NE2 N 112.946 0.009 1 921 104 85 ALA H H 8.221 0.003 1 922 104 85 ALA HA H 3.850 0.000 1 923 104 85 ALA HB H 1.089 0.003 1 924 104 85 ALA C C 179.195 0.009 1 925 104 85 ALA CA C 55.568 0.013 1 926 104 85 ALA CB C 17.997 0.015 1 927 104 85 ALA N N 122.494 0.014 1 928 105 86 ALA H H 8.384 0.004 1 929 105 86 ALA HA H 3.907 0.001 1 930 105 86 ALA HB H 1.387 0.001 1 931 105 86 ALA C C 180.067 0.008 1 932 105 86 ALA CA C 55.908 0.034 1 933 105 86 ALA CB C 17.711 0.025 1 934 105 86 ALA N N 118.779 0.040 1 935 106 87 THR H H 8.189 0.001 1 936 106 87 THR HA H 4.067 0.001 1 937 106 87 THR HB H 4.415 0.003 1 938 106 87 THR HG2 H 1.347 0.001 1 939 106 87 THR C C 177.424 0.000 1 940 106 87 THR CA C 66.983 0.058 1 941 106 87 THR CB C 68.886 0.058 1 942 106 87 THR CG2 C 21.605 0.001 1 943 106 87 THR N N 117.751 0.004 1 944 107 88 GLU H H 8.620 0.004 1 945 107 88 GLU HA H 4.166 0.005 1 946 107 88 GLU HB2 H 2.054 0.003 2 947 107 88 GLU HB3 H 2.203 0.006 2 948 107 88 GLU HG2 H 2.356 0.004 2 949 107 88 GLU HG3 H 2.705 0.003 2 950 107 88 GLU C C 179.645 0.000 1 951 107 88 GLU CA C 59.906 0.029 1 952 107 88 GLU CB C 29.237 0.026 1 953 107 88 GLU CG C 36.171 0.036 1 954 107 88 GLU N N 122.837 0.007 1 955 108 89 LEU H H 8.882 0.005 1 956 108 89 LEU HA H 4.165 0.004 1 957 108 89 LEU HB2 H 1.641 0.008 2 958 108 89 LEU HB3 H 2.022 0.006 2 959 108 89 LEU HD1 H 0.874 0.003 2 960 108 89 LEU HD2 H 0.965 0.002 2 961 108 89 LEU HG H 1.905 0.006 1 962 108 89 LEU C C 179.021 0.025 1 963 108 89 LEU CA C 57.897 0.006 1 964 108 89 LEU CB C 43.347 0.033 1 965 108 89 LEU CD1 C 25.982 0.025 2 966 108 89 LEU CD2 C 26.670 0.022 2 967 108 89 LEU CG C 26.726 0.035 1 968 108 89 LEU N N 120.576 0.010 1 969 109 90 SER H H 8.385 0.009 1 970 109 90 SER HA H 4.157 0.003 1 971 109 90 SER HB2 H 4.393 0.004 2 972 109 90 SER HB3 H 4.393 0.004 2 973 109 90 SER C C 175.425 0.000 1 974 109 90 SER CA C 63.180 0.088 1 975 109 90 SER CB C 63.214 0.000 1 976 109 90 SER N N 114.953 0.009 1 977 110 91 ALA H H 7.687 0.001 1 978 110 91 ALA HA H 4.301 0.004 1 979 110 91 ALA HB H 1.591 0.001 1 980 110 91 ALA C C 180.788 0.006 1 981 110 91 ALA CA C 54.970 0.037 1 982 110 91 ALA CB C 17.992 0.023 1 983 110 91 ALA N N 122.616 0.012 1 984 111 92 VAL H H 7.877 0.002 1 985 111 92 VAL HA H 3.755 0.002 1 986 111 92 VAL HB H 2.234 0.003 1 987 111 92 VAL HG1 H 0.571 0.002 2 988 111 92 VAL HG2 H 1.052 0.004 2 989 111 92 VAL C C 177.575 0.009 1 990 111 92 VAL CA C 65.414 0.023 1 991 111 92 VAL CB C 31.710 0.026 1 992 111 92 VAL CG1 C 22.588 0.003 2 993 111 92 VAL CG2 C 22.764 0.003 2 994 111 92 VAL N N 116.753 0.015 1 995 112 93 TYR H H 7.851 0.004 1 996 112 93 TYR HA H 4.511 0.005 1 997 112 93 TYR HB2 H 2.391 0.008 2 998 112 93 TYR HB3 H 3.265 0.010 2 999 112 93 TYR HD1 H 6.971 0.006 3 1000 112 93 TYR HD2 H 6.971 0.006 3 1001 112 93 TYR HE1 H 6.635 0.006 3 1002 112 93 TYR HE2 H 6.635 0.006 3 1003 112 93 TYR C C 176.321 0.000 1 1004 112 93 TYR CA C 60.077 0.014 1 1005 112 93 TYR CB C 37.747 0.032 1 1006 112 93 TYR CD1 C 132.615 0.001 3 1007 112 93 TYR CD2 C 132.615 0.001 3 1008 112 93 TYR CE1 C 117.823 0.050 3 1009 112 93 TYR CE2 C 117.823 0.050 3 1010 112 93 TYR N N 115.395 0.028 1 1011 113 94 ALA H H 7.427 0.001 1 1012 113 94 ALA HA H 4.237 0.000 1 1013 113 94 ALA HB H 1.594 0.000 1 1014 113 94 ALA C C 181.854 0.006 1 1015 113 94 ALA CA C 56.342 0.042 1 1016 113 94 ALA CB C 18.349 0.004 1 1017 113 94 ALA N N 126.100 0.004 1 1018 114 95 ALA H H 8.576 0.001 1 1019 114 95 ALA HA H 4.200 0.002 1 1020 114 95 ALA HB H 1.447 0.000 1 1021 114 95 ALA C C 178.375 0.027 1 1022 114 95 ALA CA C 54.393 0.030 1 1023 114 95 ALA CB C 18.046 0.013 1 1024 114 95 ALA N N 119.612 0.005 1 1025 115 96 GLN H H 7.578 0.003 1 1026 115 96 GLN HA H 4.427 0.007 1 1027 115 96 GLN HB2 H 1.988 0.000 2 1028 115 96 GLN HB3 H 1.988 0.000 2 1029 115 96 GLN HE21 H 6.700 0.005 2 1030 115 96 GLN HE22 H 7.508 0.005 2 1031 115 96 GLN HG2 H 2.267 0.000 2 1032 115 96 GLN HG3 H 2.389 0.004 2 1033 115 96 GLN C C 176.023 0.000 1 1034 115 96 GLN CA C 55.943 0.020 1 1035 115 96 GLN CB C 29.662 0.042 1 1036 115 96 GLN CD C 179.328 0.000 1 1037 115 96 GLN CG C 35.466 0.024 1 1038 115 96 GLN N N 114.799 0.013 1 1039 115 96 GLN NE2 N 110.504 0.007 1 1040 116 97 GLY H H 8.109 0.004 1 1041 116 97 GLY HA2 H 3.740 0.003 2 1042 116 97 GLY HA3 H 4.082 0.002 2 1043 116 97 GLY C C 174.218 0.008 1 1044 116 97 GLY CA C 46.997 0.011 1 1045 116 97 GLY N N 107.663 0.006 1 1046 117 98 VAL H H 6.855 0.002 1 1047 117 98 VAL HA H 3.915 0.004 1 1048 117 98 VAL HB H 1.726 0.004 1 1049 117 98 VAL HG1 H 0.319 0.002 2 1050 117 98 VAL HG2 H 0.381 0.003 2 1051 117 98 VAL C C 174.052 0.000 1 1052 117 98 VAL CA C 62.226 0.010 1 1053 117 98 VAL CB C 34.045 0.007 1 1054 117 98 VAL CG1 C 20.594 0.003 2 1055 117 98 VAL CG2 C 20.901 0.008 2 1056 117 98 VAL N N 120.394 0.020 1 1057 118 99 SER H H 8.553 0.001 1 1058 118 99 SER HA H 4.610 0.000 1 1059 118 99 SER HB2 H 3.635 0.000 2 1060 118 99 SER HB3 H 3.635 0.000 2 1061 118 99 SER C C 173.144 0.000 1 1062 118 99 SER CA C 56.413 0.037 1 1063 118 99 SER CB C 64.682 0.041 1 1064 118 99 SER N N 120.137 0.007 1 1065 119 100 VAL H H 8.379 0.002 1 1066 119 100 VAL HA H 5.013 0.003 1 1067 119 100 VAL HB H 2.192 0.003 1 1068 119 100 VAL HG1 H 0.776 0.003 2 1069 119 100 VAL HG2 H 0.893 0.003 2 1070 119 100 VAL C C 174.108 0.000 1 1071 119 100 VAL CA C 60.849 0.012 1 1072 119 100 VAL CB C 32.641 0.027 1 1073 119 100 VAL CG1 C 20.765 0.020 2 1074 119 100 VAL CG2 C 21.277 0.003 2 1075 119 100 VAL N N 127.591 0.011 1 1076 120 101 SER H H 9.260 0.008 1 1077 120 101 SER HA H 4.709 0.001 1 1078 120 101 SER HB2 H 3.724 0.003 2 1079 120 101 SER HB3 H 3.819 0.001 2 1080 120 101 SER C C 171.550 0.007 1 1081 120 101 SER CA C 56.933 0.024 1 1082 120 101 SER CB C 65.988 0.039 1 1083 120 101 SER N N 120.886 0.018 1 1084 121 102 VAL H H 8.542 0.002 1 1085 121 102 VAL HA H 4.959 0.002 1 1086 121 102 VAL HB H 1.884 0.003 1 1087 121 102 VAL HG1 H 0.761 0.002 2 1088 121 102 VAL HG2 H 0.843 0.003 2 1089 121 102 VAL C C 176.024 0.003 1 1090 121 102 VAL CA C 60.677 0.005 1 1091 121 102 VAL CB C 34.066 0.031 1 1092 121 102 VAL CG1 C 22.135 0.001 2 1093 121 102 VAL CG2 C 21.397 0.039 2 1094 121 102 VAL N N 119.308 0.025 1 1095 122 103 SER H H 8.622 0.004 1 1096 122 103 SER HA H 4.580 0.003 1 1097 122 103 SER HB2 H 3.645 0.001 2 1098 122 103 SER HB3 H 3.645 0.001 2 1099 122 103 SER C C 174.196 0.000 1 1100 122 103 SER CA C 56.716 0.045 1 1101 122 103 SER CB C 64.169 0.040 1 1102 122 103 SER N N 121.869 0.029 1 1103 123 104 ALA H H 9.115 0.004 1 1104 123 104 ALA HA H 3.919 0.002 1 1105 123 104 ALA HB H 1.511 0.002 1 1106 123 104 ALA C C 175.569 0.014 1 1107 123 104 ALA CA C 54.378 0.031 1 1108 123 104 ALA CB C 17.007 0.017 1 1109 123 104 ALA N N 130.426 0.035 1 1110 124 105 ASN H H 8.429 0.004 1 1111 124 105 ASN HA H 4.726 0.004 1 1112 124 105 ASN HB2 H 2.980 0.002 2 1113 124 105 ASN HB3 H 2.980 0.002 2 1114 124 105 ASN HD21 H 6.964 0.005 2 1115 124 105 ASN HD22 H 7.644 0.004 2 1116 124 105 ASN C C 173.568 0.000 1 1117 124 105 ASN CA C 53.532 0.043 1 1118 124 105 ASN CB C 38.544 0.015 1 1119 124 105 ASN CG C 178.611 0.009 1 1120 124 105 ASN N N 117.280 0.028 1 1121 124 105 ASN ND2 N 112.307 0.006 1 1122 125 106 LYS H H 8.229 0.002 1 1123 125 106 LYS HA H 5.097 0.003 1 1124 125 106 LYS HB2 H 1.678 0.003 2 1125 125 106 LYS HB3 H 1.870 0.003 2 1126 125 106 LYS HD2 H 1.642 0.004 2 1127 125 106 LYS HD3 H 1.642 0.004 2 1128 125 106 LYS HE2 H 2.956 0.002 2 1129 125 106 LYS HE3 H 2.956 0.002 2 1130 125 106 LYS HG2 H 1.295 0.003 2 1131 125 106 LYS HG3 H 1.432 0.002 2 1132 125 106 LYS C C 175.007 0.015 1 1133 125 106 LYS CA C 55.179 0.017 1 1134 125 106 LYS CB C 34.967 0.021 1 1135 125 106 LYS CD C 29.536 0.012 1 1136 125 106 LYS CE C 41.882 0.002 1 1137 125 106 LYS CG C 24.976 0.021 1 1138 125 106 LYS N N 119.131 0.010 1 1139 126 107 LEU H H 8.593 0.001 1 1140 126 107 LEU HA H 4.783 0.003 1 1141 126 107 LEU HB2 H 1.449 0.003 2 1142 126 107 LEU HB3 H 1.566 0.003 2 1143 126 107 LEU HD1 H 0.848 0.002 2 1144 126 107 LEU HD2 H 0.919 0.002 2 1145 126 107 LEU HG H 1.560 0.003 1 1146 126 107 LEU C C 174.165 0.009 1 1147 126 107 LEU CA C 54.215 0.019 1 1148 126 107 LEU CB C 44.596 0.013 1 1149 126 107 LEU CD1 C 25.281 0.001 2 1150 126 107 LEU CD2 C 25.488 0.002 2 1151 126 107 LEU CG C 27.788 0.004 1 1152 126 107 LEU N N 124.905 0.008 1 1153 127 108 LEU H H 9.176 0.001 1 1154 127 108 LEU HA H 4.951 0.002 1 1155 127 108 LEU HB2 H 1.454 0.002 2 1156 127 108 LEU HB3 H 1.519 0.002 2 1157 127 108 LEU HD1 H 0.798 0.001 2 1158 127 108 LEU HD2 H 0.824 0.001 2 1159 127 108 LEU HG H 1.363 0.002 1 1160 127 108 LEU C C 175.698 0.004 1 1161 127 108 LEU CA C 54.380 0.046 1 1162 127 108 LEU CB C 44.339 0.046 1 1163 127 108 LEU CD1 C 25.452 0.041 2 1164 127 108 LEU CD2 C 25.025 0.007 2 1165 127 108 LEU CG C 27.686 0.007 1 1166 127 108 LEU N N 126.639 0.003 1 1167 128 109 VAL H H 8.562 0.005 1 1168 128 109 VAL HA H 5.100 0.003 1 1169 128 109 VAL HB H 1.683 0.006 1 1170 128 109 VAL HG1 H 0.521 0.002 2 1171 128 109 VAL HG2 H 0.900 0.001 2 1172 128 109 VAL C C 175.054 0.011 1 1173 128 109 VAL CA C 60.662 0.017 1 1174 128 109 VAL CB C 32.856 0.031 1 1175 128 109 VAL CG1 C 21.816 0.011 2 1176 128 109 VAL CG2 C 22.341 0.005 2 1177 128 109 VAL N N 125.287 0.011 1 1178 129 110 GLN H H 8.875 0.001 1 1179 129 110 GLN HA H 4.839 0.002 1 1180 129 110 GLN HB2 H 1.991 0.006 2 1181 129 110 GLN HB3 H 1.991 0.006 2 1182 129 110 GLN HE21 H 6.741 0.005 2 1183 129 110 GLN HE22 H 7.238 0.004 2 1184 129 110 GLN HG2 H 2.183 0.005 2 1185 129 110 GLN HG3 H 2.183 0.005 2 1186 129 110 GLN C C 171.538 0.000 1 1187 129 110 GLN CA C 52.889 0.000 1 1188 129 110 GLN CB C 31.132 0.000 1 1189 129 110 GLN CD C 180.029 0.018 1 1190 129 110 GLN CG C 32.593 0.000 1 1191 129 110 GLN N N 124.733 0.002 1 1192 129 110 GLN NE2 N 110.534 0.008 1 1193 130 111 PRO HA H 5.037 0.002 1 1194 130 111 PRO HB2 H 1.874 0.002 2 1195 130 111 PRO HB3 H 2.316 0.002 2 1196 130 111 PRO HD2 H 3.713 0.001 2 1197 130 111 PRO HD3 H 3.713 0.001 2 1198 130 111 PRO HG2 H 2.041 0.003 2 1199 130 111 PRO HG3 H 2.175 0.003 2 1200 130 111 PRO C C 177.119 0.015 1 1201 130 111 PRO CA C 62.063 0.009 1 1202 130 111 PRO CB C 31.915 0.000 1 1203 130 111 PRO CD C 50.566 0.000 1 1204 130 111 PRO CG C 27.320 0.020 1 1205 131 112 VAL H H 7.832 0.001 1 1206 131 112 VAL HA H 4.357 0.001 1 1207 131 112 VAL HB H 1.987 0.001 1 1208 131 112 VAL HG1 H 0.782 0.001 2 1209 131 112 VAL HG2 H 0.903 0.001 2 1210 131 112 VAL C C 173.989 0.000 1 1211 131 112 VAL CA C 59.556 0.000 1 1212 131 112 VAL CB C 33.094 0.000 1 1213 131 112 VAL CG1 C 19.922 0.026 2 1214 131 112 VAL CG2 C 21.453 0.025 2 1215 131 112 VAL N N 120.165 0.010 1 1216 132 113 PRO HA H 4.433 0.007 1 1217 132 113 PRO HB2 H 1.860 0.002 2 1218 132 113 PRO HB3 H 2.273 0.001 2 1219 132 113 PRO HD2 H 3.635 0.007 2 1220 132 113 PRO HD3 H 3.791 0.004 2 1221 132 113 PRO HG2 H 1.953 0.004 2 1222 132 113 PRO HG3 H 2.035 0.002 2 1223 132 113 PRO C C 176.975 0.043 1 1224 132 113 PRO CA C 63.040 0.006 1 1225 132 113 PRO CB C 32.031 0.008 1 1226 132 113 PRO CD C 50.971 0.000 1 1227 132 113 PRO CG C 27.526 0.024 1 1228 133 114 VAL H H 8.157 0.001 1 1229 133 114 VAL HA H 4.104 0.001 1 1230 133 114 VAL HB H 2.083 0.003 1 1231 133 114 VAL HG1 H 0.962 0.001 2 1232 133 114 VAL HG2 H 0.965 0.001 2 1233 133 114 VAL C C 176.390 0.008 1 1234 133 114 VAL CA C 62.366 0.011 1 1235 133 114 VAL CB C 32.971 0.027 1 1236 133 114 VAL CG1 C 20.490 0.046 2 1237 133 114 VAL CG2 C 21.273 0.024 2 1238 133 114 VAL N N 120.506 0.005 1 1239 134 115 SER H H 8.261 0.003 1 1240 134 115 SER HA H 4.514 0.002 1 1241 134 115 SER HB2 H 3.867 0.000 2 1242 134 115 SER HB3 H 3.867 0.000 2 1243 134 115 SER C C 174.624 0.000 1 1244 134 115 SER CA C 58.100 0.023 1 1245 134 115 SER CB C 63.965 0.042 1 1246 134 115 SER N N 119.252 0.017 1 1247 135 116 SER H H 8.319 0.004 1 1248 135 116 SER HA H 4.483 0.004 1 1249 135 116 SER HB2 H 3.920 0.001 2 1250 135 116 SER HB3 H 3.920 0.001 2 1251 135 116 SER C C 174.992 0.000 1 1252 135 116 SER CA C 58.570 0.014 1 1253 135 116 SER CB C 63.926 0.035 1 1254 135 116 SER N N 117.877 0.007 1 1255 136 117 GLY H H 8.327 0.001 1 1256 136 117 GLY HA2 H 3.967 0.000 2 1257 136 117 GLY HA3 H 3.967 0.000 2 1258 136 117 GLY C C 173.660 0.019 1 1259 136 117 GLY CA C 45.329 0.013 1 1260 136 117 GLY N N 110.668 0.025 1 1261 137 118 ALA H H 7.987 0.005 1 1262 137 118 ALA HA H 4.322 0.002 1 1263 137 118 ALA HB H 1.375 0.002 1 1264 137 118 ALA C C 177.312 0.011 1 1265 137 118 ALA CA C 52.395 0.023 1 1266 137 118 ALA CB C 19.504 0.024 1 1267 137 118 ALA N N 123.591 0.010 1 1268 138 119 LYS H H 8.165 0.000 1 1269 138 119 LYS HA H 4.347 0.001 1 1270 138 119 LYS HB2 H 1.747 0.006 2 1271 138 119 LYS HB3 H 1.856 0.003 2 1272 138 119 LYS HD2 H 1.699 0.003 2 1273 138 119 LYS HD3 H 1.699 0.003 2 1274 138 119 LYS HE2 H 3.011 0.003 2 1275 138 119 LYS HE3 H 3.011 0.003 2 1276 138 119 LYS HG2 H 1.459 0.003 2 1277 138 119 LYS HG3 H 1.459 0.003 2 1278 138 119 LYS C C 175.338 0.005 1 1279 138 119 LYS CA C 56.125 0.024 1 1280 138 119 LYS CB C 32.974 0.018 1 1281 138 119 LYS CD C 28.919 0.101 1 1282 138 119 LYS CE C 41.956 0.081 1 1283 138 119 LYS CG C 24.728 0.149 1 1284 138 119 LYS N N 121.335 0.000 1 1285 139 120 LEU H H 7.815 0.000 1 1286 139 120 LEU HA H 4.214 0.005 1 1287 139 120 LEU HB2 H 1.593 0.004 2 1288 139 120 LEU HB3 H 1.593 0.004 2 1289 139 120 LEU HD1 H 0.874 0.002 2 1290 139 120 LEU HD2 H 0.912 0.005 2 1291 139 120 LEU HG H 1.595 0.001 1 1292 139 120 LEU C C 182.249 0.000 1 1293 139 120 LEU CA C 56.791 0.000 1 1294 139 120 LEU CB C 43.513 0.000 1 1295 139 120 LEU CD1 C 23.738 0.029 2 1296 139 120 LEU CD2 C 25.357 0.085 2 1297 139 120 LEU CG C 27.258 0.115 1 1298 139 120 LEU N N 129.809 0.000 1 stop_ save_