data_15381 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the E. coli Tat proofreading chaperone protein NapD ; _BMRB_accession_number 15381 _BMRB_flat_file_name bmr15381.str _Entry_type original _Submission_date 2007-07-17 _Accession_date 2007-07-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The twin-arginine transport (Tat) system is dedicated to the translocation of folded proteins across the bacterial cytoplasmic membrane. Proteins are targeted to the Tat system by signal peptides containing a twin-arginine motif. In Escherichia coli many Tat substrates bind redox-active cofactors in the cytoplasm before transport. Coordination of cofactor insertion with protein export involves a Tat proofreading process where chaperones bind twin-arginine signal peptides thus preventing premature export. The initial Tat proofreading chaperones described belonged to the TorD family required for assembly of S- and N-oxide reductases. E. coli NapD is a Tat proofreading chaperone involved in biosynthesis of the Tat-dependent nitrate reductase, NapA. High-resolution, heteronuclear, multidimensional NMR spectroscopy was used to solve the 3D solution structure of NapD. The chaperone adopts a ferredoxin-type fold, which is completely distinct from TorD. NapD represents a new family of twin-arginine signal peptide binding proteins. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spronk Chris A.E.M . 2 Vuister Geerten W. . 3 Sargent Frank . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 443 "13C chemical shifts" 266 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-08-16 original author . stop_ _Original_release_date 2007-08-16 save_ ############################# # Citation for this entry # ############################# save_Primary_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural diversity in twin-arginine signal peptide binding proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17901208 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maillard Julien . . 2 Spronk Chris A.E.M . 3 Buchanan Grant . . 4 Lyall Verity . . 5 Richardson David J. . 6 Palmer Tracy . . 7 Vuister Geerten W. . 8 Sargent Frank . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 104 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15641 _Page_last 15646 _Year 2007 _Details . loop_ _Keyword 'Escherichia coli' 'metalloenzyme assembly chaperone' 'NapD protein' 'periplasmic nitrate reductase system' 'Tat proofreading chaperone' 'twin-arginine transport system' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NapD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NapD $NapD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NapD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NapD _Molecular_mass 10549.718 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MHTNWQVCSLVVQAKSERIS DISTQLNAFPGCEVAVSDAP SGQLIVVVEAEDSETLIQTI ESVRNVEGVLAVSLVYHQQE EQGEETPRSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 THR 4 ASN 5 TRP 6 GLN 7 VAL 8 CYS 9 SER 10 LEU 11 VAL 12 VAL 13 GLN 14 ALA 15 LYS 16 SER 17 GLU 18 ARG 19 ILE 20 SER 21 ASP 22 ILE 23 SER 24 THR 25 GLN 26 LEU 27 ASN 28 ALA 29 PHE 30 PRO 31 GLY 32 CYS 33 GLU 34 VAL 35 ALA 36 VAL 37 SER 38 ASP 39 ALA 40 PRO 41 SER 42 GLY 43 GLN 44 LEU 45 ILE 46 VAL 47 VAL 48 VAL 49 GLU 50 ALA 51 GLU 52 ASP 53 SER 54 GLU 55 THR 56 LEU 57 ILE 58 GLN 59 THR 60 ILE 61 GLU 62 SER 63 VAL 64 ARG 65 ASN 66 VAL 67 GLU 68 GLY 69 VAL 70 LEU 71 ALA 72 VAL 73 SER 74 LEU 75 VAL 76 TYR 77 HIS 78 GLN 79 GLN 80 GLU 81 GLU 82 GLN 83 GLY 84 GLU 85 GLU 86 THR 87 PRO 88 ARG 89 SER 90 HIS 91 HIS 92 HIS 93 HIS 94 HIS 95 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2JSX "Solution Structure Of The E. Coli Tat Proofreading Chaperone Protein Napd" 100.00 95 100.00 100.00 1.79e-60 PDB 2PQ4 "Nmr Solution Structure Of Napd In Complex With Napa1-35 Signal Peptide" 91.58 90 100.00 100.00 8.47e-54 DBJ BAA15990 "assembly protein for periplasmic nitrate reductase [Escherichia coli str. K12 substr. W3110]" 91.58 87 100.00 100.00 5.91e-54 DBJ BAB36519 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 91.58 87 100.00 100.00 5.91e-54 DBJ BAG77999 "putative nitrate reductase [Escherichia coli SE11]" 91.58 87 100.00 100.00 5.91e-54 DBJ BAI26345 "periplasmic nitrate reductase assembly protein NapD [Escherichia coli O26:H11 str. 11368]" 91.58 87 100.00 100.00 5.91e-54 DBJ BAI31453 "periplasmic nitrate reductase assembly protein NapD [Escherichia coli O103:H2 str. 12009]" 91.58 87 100.00 100.00 5.91e-54 EMBL CAP76709 "Protein napD [Escherichia coli LF82]" 91.58 87 98.85 98.85 8.16e-53 EMBL CAQ32610 "signal peptide-binding chaperone for NapA [Escherichia coli BL21(DE3)]" 91.58 87 100.00 100.00 5.91e-54 EMBL CAQ89798 "assembly protein for periplasmic nitrate reductase [Escherichia fergusonii ATCC 35469]" 91.58 87 100.00 100.00 5.91e-54 EMBL CAQ99134 "assembly protein for periplasmic nitrate reductase [Escherichia coli IAI1]" 91.58 87 100.00 100.00 5.91e-54 EMBL CAR03635 "assembly protein for periplasmic nitrate reductase [Escherichia coli S88]" 91.58 87 98.85 98.85 8.16e-53 GB AAA16400 "yojF [Escherichia coli]" 91.58 87 100.00 100.00 5.91e-54 GB AAC75267 "assembly protein for periplasmic nitrate reductase [Escherichia coli str. K-12 substr. MG1655]" 91.58 87 100.00 100.00 5.91e-54 GB AAG57342 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 91.58 87 100.00 100.00 5.91e-54 GB AAN43810 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 91.58 87 100.00 100.00 5.91e-54 GB AAN81200 "NapD protein [Escherichia coli CFT073]" 91.58 87 98.85 98.85 8.16e-53 REF NP_311123 "assembly protein for periplasmic nitrate reductase [Escherichia coli O157:H7 str. Sakai]" 91.58 87 100.00 100.00 5.91e-54 REF NP_416711 "assembly protein for periplasmic nitrate reductase [Escherichia coli str. K-12 substr. MG1655]" 91.58 87 100.00 100.00 5.91e-54 REF NP_708103 "assembly protein for periplasmic nitrate reductase [Shigella flexneri 2a str. 301]" 91.58 87 100.00 100.00 5.91e-54 REF WP_000557371 "nitrate reductase [Escherichia coli]" 91.58 87 98.85 98.85 5.05e-53 REF WP_000557372 "MULTISPECIES: nitrate reductase [Escherichia]" 91.58 87 98.85 98.85 1.06e-52 SP P0A9I5 "RecName: Full=Protein NapD" 91.58 87 100.00 100.00 5.91e-54 SP P0A9I6 "RecName: Full=Protein NapD" 91.58 87 100.00 100.00 5.91e-54 SP P0A9I7 "RecName: Full=Protein NapD" 91.58 87 100.00 100.00 5.91e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $NapD 'E. coli' 562 Eubacteria . Escherichia coli K-12 napD 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 $NapD 'recombinant technology' . Escherichia coli K-12 pQE70 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NapD_13C_15N _Saveframe_category sample _Sample_type solution _Details 'Buffer conditions were: 20 mM deuterated Tris (pH 7.4), 1 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NapD 0.5 mM '[U-100% 13C; U-100% 15N]' 'deuterated Tris' 20 mM . DTT 1 mM . stop_ save_ save_NapD_15N _Saveframe_category sample _Sample_type solution _Details 'Buffer conditions were: 20 mM deuterated Tris (pH 7.4), 1 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NapD 0.5 mM '[U-100% 15N]' 'deuterated Tris' 20 mM . DTT 1 mM . stop_ save_ save_NapD_10%_13C_15N _Saveframe_category sample _Sample_type solution _Details 'Buffer conditions were: 20 mM deuterated Tris (pH 7.4), 1 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NapD 0.5 mM '[U-10% 13C; U-100% 15N]' 'deuterated Tris' 20 mM . DTT 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'C Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_AtnosCandid _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, T., G ntert, P. & W thrich, K.' . . stop_ loop_ _Task 'Automated NOE assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'P Guntert, C Mumenthaler and K Wuthrich' . . stop_ loop_ _Task 'structure calculation engine' stop_ _Details 'Structure calculation engine for AtnosCandid run' save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'CD Schwieters, JJ Kuszewski, N Tjandra and GM Clore' . . stop_ loop_ _Task 'Structure refinement' stop_ _Details 'Used for structure calculation and refinement in explicit solvent based on AtnosCandid derived restraints.' save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address 'G Vriend' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_YASARA _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'E. Krieger, Yasara Biosciences' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Triple resonance experiments' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'NOESY experiments, using cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NapD_13C_15N save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NapD_13C_15N save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NapD_13C_15N save_ save_3D_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $NapD_13C_15N save_ save_3D_HN(CA)HA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $NapD_13C_15N save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NapD_13C_15N save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NapD_13C_15N save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $NapD_13C_15N save_ save_3D_(H)CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $NapD_13C_15N save_ save_3D_H(C)CH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $NapD_13C_15N save_ save_2D_1H-13C_HSQC_constant_time_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC constant time' _Sample_label $NapD_10%_13C_15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM deuterated Tris (pH 7.4), 1 mM DTT, 95% H2O/5% D2O. No additional salts or stabilizing agents were included.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 ; Errors listed are the tolerances used in the iterative automated NOE assignment software. Tolerances were based on on spectral resolution of the 3D NOESY spectra. The Aromatic 13C chemical shift tolerances that were used were 0.5 ppm ; loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CBCACO)NH' '3D HN(CA)HA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' '3D (H)CCH-TOCSY' '3D H(C)CH-TOCSY' stop_ loop_ _Sample_label $NapD_13C_15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NapD _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 3 3 THR HA H 4.135 0.035 1 2 3 3 THR HB H 4.027 0.035 1 3 3 3 THR HG2 H 1.062 0.035 1 4 3 3 THR CA C 62.947 0.4 1 5 3 3 THR CB C 69.616 0.4 1 6 3 3 THR CG2 C 21.686 0.4 1 7 4 4 ASN H H 8.724 0.035 1 8 4 4 ASN HA H 4.726 0.035 1 9 4 4 ASN HB2 H 2.840 0.035 2 10 4 4 ASN HB3 H 2.914 0.035 2 11 4 4 ASN HD21 H 6.888 0.035 1 12 4 4 ASN HD22 H 7.601 0.035 1 13 4 4 ASN CA C 53.638 0.4 1 14 4 4 ASN CB C 38.463 0.4 1 15 4 4 ASN N N 120.135 0.4 1 16 4 4 ASN ND2 N 112.831 0.4 1 17 5 5 TRP H H 7.885 0.035 1 18 5 5 TRP HA H 4.626 0.035 1 19 5 5 TRP HB2 H 3.038 0.035 2 20 5 5 TRP HB3 H 3.149 0.035 2 21 5 5 TRP HD1 H 7.070 0.035 1 22 5 5 TRP HE1 H 10.060 0.035 1 23 5 5 TRP HE3 H 7.151 0.035 1 24 5 5 TRP HH2 H 7.005 0.035 1 25 5 5 TRP HZ2 H 7.208 0.035 1 26 5 5 TRP HZ3 H 6.873 0.035 1 27 5 5 TRP CA C 57.772 0.4 1 28 5 5 TRP CB C 29.618 0.4 1 29 5 5 TRP CD1 C 125.822 0.4 1 30 5 5 TRP CE3 C 120.093 0.4 1 31 5 5 TRP CH2 C 124.754 0.4 1 32 5 5 TRP CZ2 C 114.364 0.4 1 33 5 5 TRP CZ3 C 121.646 0.4 1 34 5 5 TRP N N 121.516 0.4 1 35 5 5 TRP NE1 N 128.970 0.4 1 36 6 6 GLN H H 8.523 0.035 1 37 6 6 GLN HA H 4.450 0.035 1 38 6 6 GLN HB2 H 1.706 0.035 2 39 6 6 GLN HB3 H 2.007 0.035 2 40 6 6 GLN HE21 H 6.705 0.035 1 41 6 6 GLN HE22 H 7.339 0.035 1 42 6 6 GLN HG2 H 1.998 0.035 2 43 6 6 GLN HG3 H 2.187 0.035 2 44 6 6 GLN CA C 54.990 0.4 1 45 6 6 GLN CB C 30.924 0.4 1 46 6 6 GLN CG C 33.431 0.4 1 47 6 6 GLN N N 120.967 0.4 1 48 6 6 GLN NE2 N 112.253 0.4 1 49 7 7 VAL H H 8.134 0.035 1 50 7 7 VAL HA H 5.168 0.035 1 51 7 7 VAL HB H 1.848 0.035 1 52 7 7 VAL HG1 H 0.860 0.035 2 53 7 7 VAL HG2 H 0.770 0.035 2 54 7 7 VAL CA C 60.428 0.4 1 55 7 7 VAL CB C 34.812 0.4 1 56 7 7 VAL CG1 C 21.350 0.4 2 57 7 7 VAL CG2 C 20.890 0.4 2 58 7 7 VAL N N 120.124 0.4 1 59 8 8 CYS H H 9.123 0.035 1 60 8 8 CYS HA H 4.818 0.035 1 61 8 8 CYS HB2 H 2.687 0.035 2 62 8 8 CYS HB3 H 2.687 0.035 2 63 8 8 CYS CA C 56.980 0.4 1 64 8 8 CYS CB C 31.096 0.4 1 65 8 8 CYS N N 123.223 0.4 1 66 9 9 SER H H 8.570 0.035 1 67 9 9 SER HA H 5.446 0.035 1 68 9 9 SER HB2 H 3.551 0.035 2 69 9 9 SER HB3 H 3.639 0.035 2 70 9 9 SER CA C 57.716 0.4 1 71 9 9 SER CB C 65.128 0.4 1 72 9 9 SER N N 116.767 0.4 1 73 10 10 LEU H H 9.527 0.035 1 74 10 10 LEU HA H 5.196 0.035 1 75 10 10 LEU HB2 H 1.187 0.035 2 76 10 10 LEU HB3 H 1.583 0.035 2 77 10 10 LEU HD1 H 0.640 0.035 1 78 10 10 LEU HD2 H 0.657 0.035 1 79 10 10 LEU HG H 1.565 0.035 1 80 10 10 LEU CA C 52.630 0.4 1 81 10 10 LEU CB C 44.464 0.4 1 82 10 10 LEU CD1 C 25.894 0.4 1 83 10 10 LEU CD2 C 24.288 0.4 1 84 10 10 LEU CG C 26.857 0.4 1 85 10 10 LEU N N 122.417 0.4 1 86 11 11 VAL H H 8.965 0.035 1 87 11 11 VAL HA H 4.486 0.035 1 88 11 11 VAL HB H 1.891 0.035 1 89 11 11 VAL HG1 H 0.724 0.035 1 90 11 11 VAL HG2 H 0.782 0.035 1 91 11 11 VAL CA C 62.109 0.4 1 92 11 11 VAL CB C 32.002 0.4 1 93 11 11 VAL CG1 C 21.080 0.4 1 94 11 11 VAL CG2 C 20.634 0.4 1 95 11 11 VAL N N 122.861 0.4 1 96 12 12 VAL H H 9.318 0.035 1 97 12 12 VAL HA H 4.591 0.035 1 98 12 12 VAL HB H 1.939 0.035 1 99 12 12 VAL HG1 H 0.765 0.035 1 100 12 12 VAL HG2 H 0.725 0.035 1 101 12 12 VAL CA C 61.155 0.4 1 102 12 12 VAL CB C 33.988 0.4 1 103 12 12 VAL CG1 C 22.058 0.4 1 104 12 12 VAL CG2 C 22.058 0.4 1 105 12 12 VAL N N 130.942 0.4 1 106 13 13 GLN H H 8.692 0.035 1 107 13 13 GLN HA H 5.060 0.035 1 108 13 13 GLN HB2 H 1.876 0.035 2 109 13 13 GLN HB3 H 2.076 0.035 2 110 13 13 GLN HE21 H 6.784 0.035 1 111 13 13 GLN HE22 H 7.484 0.035 1 112 13 13 GLN HG2 H 2.290 0.035 2 113 13 13 GLN HG3 H 2.290 0.035 2 114 13 13 GLN CA C 54.116 0.4 1 115 13 13 GLN CB C 30.527 0.4 1 116 13 13 GLN CG C 33.978 0.4 1 117 13 13 GLN N N 125.930 0.4 1 118 13 13 GLN NE2 N 112.369 0.4 1 119 14 14 ALA H H 9.088 0.035 1 120 14 14 ALA HA H 4.886 0.035 1 121 14 14 ALA HB H 1.048 0.035 1 122 14 14 ALA CA C 50.501 0.4 1 123 14 14 ALA CB C 23.616 0.4 1 124 14 14 ALA N N 128.264 0.4 1 125 15 15 LYS H H 8.455 0.035 1 126 15 15 LYS HA H 4.205 0.035 1 127 15 15 LYS HB2 H 1.517 0.035 2 128 15 15 LYS HB3 H 1.957 0.035 2 129 15 15 LYS HD2 H 1.696 0.035 2 130 15 15 LYS HD3 H 1.696 0.035 2 131 15 15 LYS HE2 H 2.973 0.035 2 132 15 15 LYS HE3 H 2.973 0.035 2 133 15 15 LYS HG2 H 1.514 0.035 2 134 15 15 LYS HG3 H 1.610 0.035 2 135 15 15 LYS CA C 56.768 0.4 1 136 15 15 LYS CB C 32.627 0.4 1 137 15 15 LYS CD C 29.272 0.4 1 138 15 15 LYS CE C 41.969 0.4 1 139 15 15 LYS CG C 25.128 0.4 1 140 15 15 LYS N N 119.579 0.4 1 141 16 16 SER H H 8.727 0.035 1 142 16 16 SER HA H 3.959 0.035 1 143 16 16 SER HB2 H 3.831 0.035 2 144 16 16 SER HB3 H 3.831 0.035 2 145 16 16 SER CA C 63.066 0.4 1 146 16 16 SER CB C 63.537 0.4 1 147 16 16 SER N N 121.214 0.4 1 148 17 17 GLU H H 9.708 0.035 1 149 17 17 GLU HA H 4.202 0.035 1 150 17 17 GLU HB2 H 2.039 0.035 2 151 17 17 GLU HB3 H 2.039 0.035 2 152 17 17 GLU HG2 H 2.324 0.035 2 153 17 17 GLU HG3 H 2.324 0.035 2 154 17 17 GLU CA C 58.615 0.4 1 155 17 17 GLU CB C 28.442 0.4 1 156 17 17 GLU CG C 36.165 0.4 1 157 17 17 GLU N N 118.853 0.4 1 158 18 18 ARG H H 7.827 0.035 1 159 18 18 ARG HA H 4.703 0.035 1 160 18 18 ARG HB2 H 1.696 0.035 2 161 18 18 ARG HB3 H 2.201 0.035 2 162 18 18 ARG HD2 H 3.201 0.035 2 163 18 18 ARG HD3 H 3.201 0.035 2 164 18 18 ARG HG2 H 1.516 0.035 2 165 18 18 ARG HG3 H 1.710 0.035 2 166 18 18 ARG CA C 54.249 0.4 1 167 18 18 ARG CB C 30.736 0.4 1 168 18 18 ARG CD C 42.245 0.4 1 169 18 18 ARG CG C 27.009 0.4 1 170 18 18 ARG N N 117.124 0.4 1 171 19 19 ILE H H 7.259 0.035 1 172 19 19 ILE HA H 3.501 0.035 1 173 19 19 ILE HB H 1.978 0.035 1 174 19 19 ILE HD1 H 0.562 0.035 1 175 19 19 ILE HG12 H 1.383 0.035 2 176 19 19 ILE HG13 H 1.446 0.035 2 177 19 19 ILE HG2 H 0.786 0.035 1 178 19 19 ILE CA C 64.808 0.4 1 179 19 19 ILE CB C 36.814 0.4 1 180 19 19 ILE CD1 C 12.233 0.4 1 181 19 19 ILE CG1 C 29.672 0.4 1 182 19 19 ILE CG2 C 16.740 0.4 1 183 19 19 ILE N N 120.663 0.4 1 184 20 20 SER HA H 4.135 0.035 1 185 20 20 SER HB2 H 3.865 0.035 2 186 20 20 SER HB3 H 3.865 0.035 2 187 20 20 SER CA C 62.175 0.4 1 188 20 20 SER CB C 64.000 0.4 1 189 21 21 ASP H H 7.939 0.035 1 190 21 21 ASP HA H 4.390 0.035 1 191 21 21 ASP HB2 H 2.651 0.035 2 192 21 21 ASP HB3 H 2.651 0.035 2 193 21 21 ASP CA C 57.264 0.4 1 194 21 21 ASP CB C 40.997 0.4 1 195 21 21 ASP N N 122.543 0.4 1 196 22 22 ILE H H 8.481 0.035 1 197 22 22 ILE HA H 3.497 0.035 1 198 22 22 ILE HB H 1.543 0.035 1 199 22 22 ILE HD1 H 0.585 0.035 1 200 22 22 ILE HG12 H 0.916 0.035 2 201 22 22 ILE HG13 H 1.760 0.035 2 202 22 22 ILE HG2 H 0.568 0.035 1 203 22 22 ILE CA C 65.574 0.4 1 204 22 22 ILE CB C 38.420 0.4 1 205 22 22 ILE CD1 C 15.458 0.4 1 206 22 22 ILE CG1 C 29.266 0.4 1 207 22 22 ILE CG2 C 17.531 0.4 1 208 22 22 ILE N N 121.035 0.4 1 209 23 23 SER H H 8.477 0.035 1 210 23 23 SER HA H 3.808 0.035 1 211 23 23 SER HB2 H 3.891 0.035 2 212 23 23 SER HB3 H 3.948 0.035 2 213 23 23 SER CA C 62.709 0.4 1 214 23 23 SER CB C 62.877 0.4 1 215 23 23 SER N N 115.223 0.4 1 216 24 24 THR H H 7.584 0.035 1 217 24 24 THR HA H 3.869 0.035 1 218 24 24 THR HB H 4.235 0.035 1 219 24 24 THR HG2 H 1.198 0.035 1 220 24 24 THR CA C 66.352 0.4 1 221 24 24 THR CB C 68.805 0.4 1 222 24 24 THR CG2 C 21.868 0.4 1 223 24 24 THR N N 116.123 0.4 1 224 25 25 GLN H H 7.620 0.035 1 225 25 25 GLN HA H 3.923 0.035 1 226 25 25 GLN HB2 H 1.941 0.035 2 227 25 25 GLN HB3 H 2.035 0.035 2 228 25 25 GLN HE21 H 6.946 0.035 1 229 25 25 GLN HE22 H 7.141 0.035 1 230 25 25 GLN HG2 H 2.187 0.035 2 231 25 25 GLN HG3 H 2.387 0.035 2 232 25 25 GLN CA C 59.131 0.4 1 233 25 25 GLN CB C 29.129 0.4 1 234 25 25 GLN CG C 34.581 0.4 1 235 25 25 GLN N N 120.689 0.4 1 236 25 25 GLN NE2 N 111.443 0.4 1 237 26 26 LEU H H 8.423 0.035 1 238 26 26 LEU HA H 3.467 0.035 1 239 26 26 LEU HB2 H 0.949 0.035 2 240 26 26 LEU HB3 H 1.570 0.035 2 241 26 26 LEU HD1 H 0.584 0.035 1 242 26 26 LEU HD2 H 0.505 0.035 1 243 26 26 LEU HG H 1.775 0.035 1 244 26 26 LEU CA C 57.355 0.4 1 245 26 26 LEU CB C 41.098 0.4 1 246 26 26 LEU CD1 C 26.865 0.4 1 247 26 26 LEU CD2 C 24.434 0.4 1 248 26 26 LEU CG C 26.713 0.4 1 249 26 26 LEU N N 117.907 0.4 1 250 27 27 ASN H H 7.608 0.035 1 251 27 27 ASN HA H 4.586 0.035 1 252 27 27 ASN HB2 H 2.770 0.035 2 253 27 27 ASN HB3 H 2.770 0.035 2 254 27 27 ASN HD21 H 6.990 0.035 1 255 27 27 ASN HD22 H 7.176 0.035 1 256 27 27 ASN CA C 54.236 0.4 1 257 27 27 ASN CB C 38.857 0.4 1 258 27 27 ASN N N 113.646 0.4 1 259 27 27 ASN ND2 N 111.154 0.4 1 260 28 28 ALA H H 7.182 0.035 1 261 28 28 ALA HA H 4.476 0.035 1 262 28 28 ALA HB H 1.417 0.035 1 263 28 28 ALA CA C 51.664 0.4 1 264 28 28 ALA CB C 19.156 0.4 1 265 28 28 ALA N N 119.326 0.4 1 266 29 29 PHE H H 7.709 0.035 1 267 29 29 PHE HA H 4.954 0.035 1 268 29 29 PHE HB2 H 3.066 0.035 2 269 29 29 PHE HB3 H 3.578 0.035 2 270 29 29 PHE HD1 H 7.238 0.035 3 271 29 29 PHE HD2 H 7.238 0.035 3 272 29 29 PHE HE1 H 7.069 0.035 3 273 29 29 PHE HE2 H 7.069 0.035 3 274 29 29 PHE HZ H 6.995 0.035 1 275 29 29 PHE CA C 54.220 0.4 1 276 29 29 PHE CB C 37.590 0.4 1 277 29 29 PHE CD1 C 130.386 0.4 3 278 29 29 PHE CD2 C 130.386 0.4 3 279 29 29 PHE CE1 C 131.066 0.4 3 280 29 29 PHE CE2 C 131.066 0.4 3 281 29 29 PHE CZ C 129.027 0.4 1 282 29 29 PHE N N 123.584 0.4 1 283 30 30 PRO HA H 4.342 0.035 1 284 30 30 PRO HB2 H 1.940 0.035 2 285 30 30 PRO HB3 H 2.290 0.035 2 286 30 30 PRO HD2 H 3.575 0.035 2 287 30 30 PRO HD3 H 4.004 0.035 2 288 30 30 PRO HG2 H 2.004 0.035 2 289 30 30 PRO HG3 H 2.128 0.035 2 290 30 30 PRO CA C 63.878 0.4 1 291 30 30 PRO CB C 31.738 0.4 1 292 30 30 PRO CD C 50.635 0.4 1 293 30 30 PRO CG C 27.931 0.4 1 294 31 31 GLY H H 8.832 0.035 1 295 31 31 GLY HA2 H 3.960 0.035 2 296 31 31 GLY HA3 H 4.410 0.035 2 297 31 31 GLY CA C 46.087 0.4 1 298 31 31 GLY N N 112.277 0.4 1 299 32 32 CYS H H 7.454 0.035 1 300 32 32 CYS HA H 5.418 0.035 1 301 32 32 CYS HB2 H 2.264 0.035 2 302 32 32 CYS HB3 H 3.230 0.035 2 303 32 32 CYS CA C 58.931 0.4 1 304 32 32 CYS CB C 31.119 0.4 1 305 32 32 CYS N N 116.177 0.4 1 306 33 33 GLU H H 8.538 0.035 1 307 33 33 GLU HA H 4.646 0.035 1 308 33 33 GLU HB2 H 1.876 0.035 2 309 33 33 GLU HB3 H 1.876 0.035 2 310 33 33 GLU HG2 H 1.973 0.035 2 311 33 33 GLU HG3 H 2.166 0.035 2 312 33 33 GLU CA C 55.543 0.4 1 313 33 33 GLU CB C 33.373 0.4 1 314 33 33 GLU CG C 36.175 0.4 1 315 33 33 GLU N N 121.088 0.4 1 316 34 34 VAL H H 9.150 0.035 1 317 34 34 VAL HA H 4.070 0.035 1 318 34 34 VAL HB H 2.030 0.035 1 319 34 34 VAL HG1 H 0.788 0.035 1 320 34 34 VAL HG2 H 0.892 0.035 1 321 34 34 VAL CA C 63.644 0.4 1 322 34 34 VAL CB C 31.479 0.4 1 323 34 34 VAL CG1 C 22.176 0.4 1 324 34 34 VAL CG2 C 22.517 0.4 1 325 34 34 VAL N N 127.412 0.4 1 326 35 35 ALA H H 8.974 0.035 1 327 35 35 ALA HA H 4.395 0.035 1 328 35 35 ALA HB H 1.309 0.035 1 329 35 35 ALA CA C 53.299 0.4 1 330 35 35 ALA CB C 20.519 0.4 1 331 35 35 ALA N N 133.872 0.4 1 332 36 36 VAL H H 7.707 0.035 1 333 36 36 VAL HA H 4.188 0.035 1 334 36 36 VAL HB H 1.849 0.035 1 335 36 36 VAL HG1 H 0.849 0.035 2 336 36 36 VAL HG2 H 0.844 0.035 2 337 36 36 VAL CA C 61.553 0.4 1 338 36 36 VAL CB C 35.380 0.4 1 339 36 36 VAL CG1 C 21.244 0.4 2 340 36 36 VAL CG2 C 20.923 0.4 2 341 36 36 VAL N N 116.561 0.4 1 342 37 37 SER H H 8.525 0.035 1 343 37 37 SER HA H 4.661 0.035 1 344 37 37 SER HB2 H 3.526 0.035 2 345 37 37 SER HB3 H 3.612 0.035 2 346 37 37 SER CA C 57.132 0.4 1 347 37 37 SER CB C 64.497 0.4 1 348 37 37 SER N N 120.474 0.4 1 349 38 38 ASP H H 8.570 0.035 1 350 38 38 ASP HA H 4.890 0.035 1 351 38 38 ASP HB2 H 2.340 0.035 2 352 38 38 ASP HB3 H 2.768 0.035 2 353 38 38 ASP CA C 53.027 0.4 1 354 38 38 ASP CB C 42.007 0.4 1 355 38 38 ASP N N 125.327 0.4 1 356 39 39 ALA H H 8.950 0.035 1 357 39 39 ALA HA H 4.214 0.035 1 358 39 39 ALA HB H 1.445 0.035 1 359 39 39 ALA CA C 56.282 0.4 1 360 39 39 ALA CB C 15.911 0.4 1 361 39 39 ALA N N 127.215 0.4 1 362 40 40 PRO HA H 4.256 0.035 1 363 40 40 PRO HB2 H 1.848 0.035 2 364 40 40 PRO HB3 H 2.299 0.035 2 365 40 40 PRO HD2 H 3.714 0.035 2 366 40 40 PRO HD3 H 3.853 0.035 2 367 40 40 PRO HG2 H 1.896 0.035 2 368 40 40 PRO HG3 H 2.116 0.035 2 369 40 40 PRO CA C 66.180 0.4 1 370 40 40 PRO CB C 31.211 0.4 1 371 40 40 PRO CD C 50.478 0.4 1 372 40 40 PRO CG C 28.291 0.4 1 373 41 41 SER H H 7.393 0.035 1 374 41 41 SER HA H 4.462 0.035 1 375 41 41 SER HB2 H 3.803 0.035 2 376 41 41 SER HB3 H 3.803 0.035 2 377 41 41 SER CA C 58.442 0.4 1 378 41 41 SER CB C 63.784 0.4 1 379 41 41 SER N N 109.128 0.4 1 380 42 42 GLY H H 8.255 0.035 1 381 42 42 GLY HA2 H 3.508 0.035 2 382 42 42 GLY HA3 H 4.173 0.035 2 383 42 42 GLY CA C 46.542 0.4 1 384 42 42 GLY N N 112.601 0.4 1 385 43 43 GLN H H 7.647 0.035 1 386 43 43 GLN HA H 5.374 0.035 1 387 43 43 GLN HB2 H 1.735 0.035 2 388 43 43 GLN HB3 H 1.821 0.035 2 389 43 43 GLN HE21 H 6.621 0.035 1 390 43 43 GLN HE22 H 7.334 0.035 1 391 43 43 GLN HG2 H 1.953 0.035 2 392 43 43 GLN HG3 H 2.160 0.035 2 393 43 43 GLN CA C 54.752 0.4 1 394 43 43 GLN CB C 33.228 0.4 1 395 43 43 GLN CG C 34.756 0.4 1 396 43 43 GLN N N 116.613 0.4 1 397 43 43 GLN NE2 N 110.113 0.4 1 398 44 44 LEU H H 8.943 0.035 1 399 44 44 LEU HA H 4.935 0.035 1 400 44 44 LEU HB2 H 1.462 0.035 2 401 44 44 LEU HB3 H 1.462 0.035 2 402 44 44 LEU HD1 H 0.633 0.035 1 403 44 44 LEU HD2 H 0.755 0.035 1 404 44 44 LEU HG H 1.493 0.035 1 405 44 44 LEU CA C 53.888 0.4 1 406 44 44 LEU CB C 45.417 0.4 1 407 44 44 LEU CD1 C 26.856 0.4 1 408 44 44 LEU CD2 C 26.377 0.4 1 409 44 44 LEU CG C 27.174 0.4 1 410 44 44 LEU N N 121.818 0.4 1 411 45 45 ILE H H 8.702 0.035 1 412 45 45 ILE HA H 5.124 0.035 1 413 45 45 ILE HB H 1.705 0.035 1 414 45 45 ILE HD1 H 0.732 0.035 1 415 45 45 ILE HG12 H 1.119 0.035 2 416 45 45 ILE HG13 H 1.414 0.035 2 417 45 45 ILE HG2 H 0.761 0.035 1 418 45 45 ILE CA C 59.894 0.4 1 419 45 45 ILE CB C 38.897 0.4 1 420 45 45 ILE CD1 C 12.082 0.4 1 421 45 45 ILE CG1 C 27.193 0.4 1 422 45 45 ILE CG2 C 16.885 0.4 1 423 45 45 ILE N N 121.357 0.4 1 424 46 46 VAL H H 9.146 0.035 1 425 46 46 VAL HA H 4.766 0.035 1 426 46 46 VAL HB H 1.833 0.035 1 427 46 46 VAL HG1 H 0.748 0.035 1 428 46 46 VAL HG2 H 0.764 0.035 1 429 46 46 VAL CA C 59.758 0.4 1 430 46 46 VAL CB C 35.278 0.4 1 431 46 46 VAL CG1 C 21.247 0.4 1 432 46 46 VAL CG2 C 22.537 0.4 1 433 46 46 VAL N N 127.880 0.4 1 434 47 47 VAL H H 9.089 0.035 1 435 47 47 VAL HA H 4.538 0.035 1 436 47 47 VAL HB H 1.966 0.035 1 437 47 47 VAL HG1 H 0.828 0.035 1 438 47 47 VAL HG2 H 0.887 0.035 1 439 47 47 VAL CA C 62.422 0.4 1 440 47 47 VAL CB C 32.877 0.4 1 441 47 47 VAL CG1 C 21.215 0.4 1 442 47 47 VAL CG2 C 21.238 0.4 1 443 47 47 VAL N N 128.815 0.4 1 444 48 48 VAL H H 8.873 0.035 1 445 48 48 VAL HA H 5.021 0.035 1 446 48 48 VAL HB H 1.876 0.035 1 447 48 48 VAL HG1 H 0.781 0.035 1 448 48 48 VAL HG2 H 0.801 0.035 1 449 48 48 VAL CA C 60.300 0.4 1 450 48 48 VAL CB C 34.554 0.4 1 451 48 48 VAL CG1 C 21.878 0.4 1 452 48 48 VAL CG2 C 21.243 0.4 1 453 48 48 VAL N N 127.821 0.4 1 454 49 49 GLU H H 8.873 0.035 1 455 49 49 GLU HA H 5.416 0.035 1 456 49 49 GLU HB2 H 2.021 0.035 2 457 49 49 GLU HB3 H 2.021 0.035 2 458 49 49 GLU HG2 H 2.340 0.035 2 459 49 49 GLU HG3 H 2.340 0.035 2 460 49 49 GLU CA C 53.827 0.4 1 461 49 49 GLU CB C 32.801 0.4 1 462 49 49 GLU CG C 35.851 0.4 1 463 49 49 GLU N N 124.353 0.4 1 464 50 50 ALA H H 8.783 0.035 1 465 50 50 ALA HA H 4.422 0.035 1 466 50 50 ALA HB H 1.228 0.035 1 467 50 50 ALA CA C 51.107 0.4 1 468 50 50 ALA CB C 23.080 0.4 1 469 50 50 ALA N N 122.886 0.4 1 470 51 51 GLU H H 8.521 0.035 1 471 51 51 GLU HA H 3.118 0.035 1 472 51 51 GLU HB2 H 1.412 0.035 2 473 51 51 GLU HB3 H 1.495 0.035 2 474 51 51 GLU HG2 H 1.744 0.035 2 475 51 51 GLU HG3 H 1.816 0.035 2 476 51 51 GLU CA C 58.091 0.4 1 477 51 51 GLU CB C 30.108 0.4 1 478 51 51 GLU CG C 36.161 0.4 1 479 51 51 GLU N N 119.284 0.4 1 480 52 52 ASP H H 7.165 0.035 1 481 52 52 ASP HA H 4.592 0.035 1 482 52 52 ASP HB2 H 2.750 0.035 2 483 52 52 ASP HB3 H 2.940 0.035 2 484 52 52 ASP CA C 52.215 0.4 1 485 52 52 ASP CB C 42.851 0.4 1 486 52 52 ASP N N 111.639 0.4 1 487 53 53 SER H H 8.692 0.035 1 488 53 53 SER HA H 3.966 0.035 1 489 53 53 SER HB2 H 3.827 0.035 2 490 53 53 SER HB3 H 3.827 0.035 2 491 53 53 SER CA C 61.902 0.4 1 492 53 53 SER CB C 62.965 0.4 1 493 53 53 SER N N 115.722 0.4 1 494 54 54 GLU H H 8.553 0.035 1 495 54 54 GLU HA H 3.937 0.035 1 496 54 54 GLU HB2 H 1.882 0.035 2 497 54 54 GLU HB3 H 2.011 0.035 2 498 54 54 GLU HG2 H 2.209 0.035 2 499 54 54 GLU HG3 H 2.247 0.035 2 500 54 54 GLU CA C 60.064 0.4 1 501 54 54 GLU CB C 28.915 0.4 1 502 54 54 GLU CG C 36.787 0.4 1 503 54 54 GLU N N 122.394 0.4 1 504 55 55 THR H H 8.494 0.035 1 505 55 55 THR HA H 3.848 0.035 1 506 55 55 THR HB H 3.963 0.035 1 507 55 55 THR HG2 H 1.205 0.035 1 508 55 55 THR CA C 66.336 0.4 1 509 55 55 THR CB C 67.889 0.4 1 510 55 55 THR CG2 C 21.702 0.4 1 511 55 55 THR N N 116.925 0.4 1 512 56 56 LEU H H 7.644 0.035 1 513 56 56 LEU HA H 3.711 0.035 1 514 56 56 LEU HB2 H 1.345 0.035 2 515 56 56 LEU HB3 H 2.003 0.035 2 516 56 56 LEU HD1 H 0.720 0.035 1 517 56 56 LEU HD2 H 0.803 0.035 1 518 56 56 LEU HG H 1.433 0.035 1 519 56 56 LEU CA C 59.172 0.4 1 520 56 56 LEU CB C 41.811 0.4 1 521 56 56 LEU CD1 C 23.959 0.4 1 522 56 56 LEU CD2 C 25.890 0.4 1 523 56 56 LEU CG C 26.826 0.4 1 524 56 56 LEU N N 124.682 0.4 1 525 57 57 ILE H H 7.992 0.035 1 526 57 57 ILE HA H 3.568 0.035 1 527 57 57 ILE HB H 1.912 0.035 1 528 57 57 ILE HD1 H 0.771 0.035 1 529 57 57 ILE HG12 H 1.253 0.035 2 530 57 57 ILE HG13 H 1.596 0.035 2 531 57 57 ILE HG2 H 0.884 0.035 1 532 57 57 ILE CA C 64.816 0.4 1 533 57 57 ILE CB C 37.678 0.4 1 534 57 57 ILE CD1 C 12.409 0.4 1 535 57 57 ILE CG1 C 29.268 0.4 1 536 57 57 ILE CG2 C 17.388 0.4 1 537 57 57 ILE N N 117.933 0.4 1 538 58 58 GLN H H 7.753 0.035 1 539 58 58 GLN HA H 4.009 0.035 1 540 58 58 GLN HB2 H 2.129 0.035 2 541 58 58 GLN HB3 H 2.129 0.035 2 542 58 58 GLN HG2 H 2.351 0.035 2 543 58 58 GLN HG3 H 2.437 0.035 2 544 58 58 GLN CA C 58.814 0.4 1 545 58 58 GLN CB C 28.356 0.4 1 546 58 58 GLN CG C 33.952 0.4 1 547 58 58 GLN N N 119.348 0.4 1 548 59 59 THR H H 8.390 0.035 1 549 59 59 THR HA H 3.754 0.035 1 550 59 59 THR HB H 4.282 0.035 1 551 59 59 THR HG2 H 1.067 0.035 1 552 59 59 THR CA C 67.194 0.4 1 553 59 59 THR CB C 68.183 0.4 1 554 59 59 THR CG2 C 22.214 0.4 1 555 59 59 THR N N 119.195 0.4 1 556 60 60 ILE H H 8.347 0.035 1 557 60 60 ILE HA H 3.237 0.035 1 558 60 60 ILE HB H 1.849 0.035 1 559 60 60 ILE HD1 H 0.733 0.035 1 560 60 60 ILE HG12 H 0.744 0.035 2 561 60 60 ILE HG13 H 1.793 0.035 2 562 60 60 ILE HG2 H 0.752 0.035 1 563 60 60 ILE CA C 67.042 0.4 1 564 60 60 ILE CB C 37.753 0.4 1 565 60 60 ILE CD1 C 14.304 0.4 1 566 60 60 ILE CG1 C 29.422 0.4 1 567 60 60 ILE CG2 C 17.045 0.4 1 568 60 60 ILE N N 122.491 0.4 1 569 61 61 GLU H H 7.955 0.035 1 570 61 61 GLU HA H 3.926 0.035 1 571 61 61 GLU HB2 H 1.994 0.035 2 572 61 61 GLU HB3 H 2.026 0.035 2 573 61 61 GLU CA C 59.208 0.4 1 574 61 61 GLU CB C 28.795 0.4 1 575 61 61 GLU N N 118.471 0.4 1 576 62 62 SER H H 7.972 0.035 1 577 62 62 SER HA H 4.105 0.035 1 578 62 62 SER HB2 H 3.479 0.035 2 579 62 62 SER HB3 H 3.857 0.035 2 580 62 62 SER CA C 62.280 0.4 1 581 62 62 SER CB C 62.479 0.4 1 582 62 62 SER N N 115.878 0.4 1 583 63 63 VAL H H 8.003 0.035 1 584 63 63 VAL HA H 3.487 0.035 1 585 63 63 VAL HB H 2.240 0.035 1 586 63 63 VAL HG1 H 0.740 0.035 1 587 63 63 VAL HG2 H 0.899 0.035 1 588 63 63 VAL CA C 67.008 0.4 1 589 63 63 VAL CB C 31.077 0.4 1 590 63 63 VAL CG1 C 22.041 0.4 1 591 63 63 VAL CG2 C 22.551 0.4 1 592 63 63 VAL N N 123.447 0.4 1 593 64 64 ARG H H 7.940 0.035 1 594 64 64 ARG HA H 3.699 0.035 1 595 64 64 ARG HB2 H 1.778 0.035 2 596 64 64 ARG HB3 H 1.804 0.035 2 597 64 64 ARG HD2 H 3.126 0.035 2 598 64 64 ARG HD3 H 3.126 0.035 2 599 64 64 ARG HG2 H 1.497 0.035 2 600 64 64 ARG HG3 H 1.660 0.035 2 601 64 64 ARG CA C 58.871 0.4 1 602 64 64 ARG CB C 30.531 0.4 1 603 64 64 ARG CD C 43.404 0.4 1 604 64 64 ARG CG C 28.611 0.4 1 605 64 64 ARG N N 115.299 0.4 1 606 65 65 ASN H H 7.210 0.035 1 607 65 65 ASN HA H 4.656 0.035 1 608 65 65 ASN HB2 H 2.627 0.035 2 609 65 65 ASN HB3 H 2.975 0.035 2 610 65 65 ASN HD21 H 6.868 0.035 1 611 65 65 ASN HD22 H 7.501 0.035 1 612 65 65 ASN CA C 53.262 0.4 1 613 65 65 ASN CB C 39.886 0.4 1 614 65 65 ASN N N 113.089 0.4 1 615 65 65 ASN ND2 N 113.641 0.4 1 616 66 66 VAL H H 7.414 0.035 1 617 66 66 VAL HA H 3.738 0.035 1 618 66 66 VAL HB H 2.165 0.035 1 619 66 66 VAL HG1 H 0.855 0.035 1 620 66 66 VAL HG2 H 1.180 0.035 1 621 66 66 VAL CA C 64.090 0.4 1 622 66 66 VAL CB C 31.453 0.4 1 623 66 66 VAL CG1 C 22.359 0.4 1 624 66 66 VAL CG2 C 23.662 0.4 1 625 66 66 VAL N N 124.826 0.4 1 626 67 67 GLU H H 8.695 0.035 1 627 67 67 GLU HA H 3.960 0.035 1 628 67 67 GLU HB2 H 1.937 0.035 2 629 67 67 GLU HB3 H 2.020 0.035 2 630 67 67 GLU HG2 H 2.150 0.035 2 631 67 67 GLU HG3 H 2.258 0.035 2 632 67 67 GLU CA C 58.692 0.4 1 633 67 67 GLU CB C 29.169 0.4 1 634 67 67 GLU CG C 36.171 0.4 1 635 67 67 GLU N N 130.629 0.4 1 636 68 68 GLY H H 8.698 0.035 1 637 68 68 GLY HA2 H 3.440 0.035 2 638 68 68 GLY HA3 H 4.236 0.035 2 639 68 68 GLY CA C 44.748 0.4 1 640 68 68 GLY N N 114.081 0.4 1 641 69 69 VAL H H 7.839 0.035 1 642 69 69 VAL HA H 3.736 0.035 1 643 69 69 VAL HB H 2.303 0.035 1 644 69 69 VAL HG1 H 0.801 0.035 2 645 69 69 VAL HG2 H 0.801 0.035 2 646 69 69 VAL CA C 64.889 0.4 1 647 69 69 VAL CB C 31.142 0.4 1 648 69 69 VAL CG1 C 22.868 0.4 2 649 69 69 VAL CG2 C 22.844 0.4 2 650 69 69 VAL N N 120.636 0.4 1 651 70 70 LEU H H 9.280 0.035 1 652 70 70 LEU HA H 4.360 0.035 1 653 70 70 LEU HB2 H 1.366 0.035 2 654 70 70 LEU HB3 H 1.447 0.035 2 655 70 70 LEU HD1 H 0.755 0.035 1 656 70 70 LEU HD2 H 0.755 0.035 1 657 70 70 LEU HG H 1.633 0.035 1 658 70 70 LEU CA C 55.617 0.4 1 659 70 70 LEU CB C 43.220 0.4 1 660 70 70 LEU CD1 C 25.253 0.4 1 661 70 70 LEU CD2 C 22.352 0.4 1 662 70 70 LEU CG C 26.854 0.4 1 663 70 70 LEU N N 129.879 0.4 1 664 71 71 ALA H H 7.680 0.035 1 665 71 71 ALA HA H 4.448 0.035 1 666 71 71 ALA HB H 1.340 0.035 1 667 71 71 ALA CA C 52.359 0.4 1 668 71 71 ALA CB C 21.839 0.4 1 669 71 71 ALA N N 119.157 0.4 1 670 72 72 VAL H H 8.436 0.035 1 671 72 72 VAL HA H 4.871 0.035 1 672 72 72 VAL HB H 1.804 0.035 1 673 72 72 VAL HG1 H 0.773 0.035 2 674 72 72 VAL HG2 H 0.773 0.035 2 675 72 72 VAL CA C 61.167 0.4 1 676 72 72 VAL CB C 35.308 0.4 1 677 72 72 VAL CG1 C 22.646 0.4 2 678 72 72 VAL CG2 C 22.669 0.4 2 679 72 72 VAL N N 118.236 0.4 1 680 73 73 SER H H 8.695 0.035 1 681 73 73 SER HA H 4.781 0.035 1 682 73 73 SER HB2 H 3.661 0.035 2 683 73 73 SER HB3 H 3.777 0.035 2 684 73 73 SER CA C 56.921 0.4 1 685 73 73 SER CB C 65.144 0.4 1 686 73 73 SER N N 121.195 0.4 1 687 74 74 LEU H H 8.561 0.035 1 688 74 74 LEU HA H 4.592 0.035 1 689 74 74 LEU HB2 H 1.372 0.035 2 690 74 74 LEU HB3 H 1.372 0.035 2 691 74 74 LEU HD1 H 0.756 0.035 1 692 74 74 LEU HD2 H 0.713 0.035 1 693 74 74 LEU HG H 1.385 0.035 1 694 74 74 LEU CA C 55.599 0.4 1 695 74 74 LEU CB C 43.434 0.4 1 696 74 74 LEU CD1 C 24.937 0.4 1 697 74 74 LEU CD2 C 25.418 0.4 1 698 74 74 LEU CG C 28.291 0.4 1 699 74 74 LEU N N 126.016 0.4 1 700 75 75 VAL H H 8.597 0.035 1 701 75 75 VAL HA H 4.050 0.035 1 702 75 75 VAL HB H 1.858 0.035 1 703 75 75 VAL HG1 H 0.721 0.035 2 704 75 75 VAL HG2 H 0.721 0.035 2 705 75 75 VAL CA C 62.246 0.4 1 706 75 75 VAL CB C 33.389 0.4 1 707 75 75 VAL CG1 C 21.081 0.4 2 708 75 75 VAL CG2 C 21.057 0.4 2 709 75 75 VAL N N 124.764 0.4 1 710 76 76 TYR H H 8.439 0.035 1 711 76 76 TYR HA H 4.611 0.035 1 712 76 76 TYR HB2 H 2.791 0.035 2 713 76 76 TYR HB3 H 2.934 0.035 2 714 76 76 TYR HD1 H 7.026 0.035 1 715 76 76 TYR HD2 H 7.026 0.035 1 716 76 76 TYR HE1 H 6.643 0.035 1 717 76 76 TYR HE2 H 6.643 0.035 1 718 76 76 TYR CA C 57.999 0.4 1 719 76 76 TYR CB C 39.328 0.4 1 720 76 76 TYR CD1 C 133.008 0.4 1 721 76 76 TYR CD2 C 133.008 0.4 1 722 76 76 TYR CE1 C 118.151 0.4 1 723 76 76 TYR CE2 C 118.151 0.4 1 724 76 76 TYR N N 125.445 0.4 1 725 77 77 HIS H H 8.430 0.035 1 726 77 77 HIS HA H 4.264 0.035 1 727 77 77 HIS HB2 H 1.980 0.035 2 728 77 77 HIS HB3 H 1.980 0.035 2 729 77 77 HIS CA C 55.857 0.4 1 730 77 77 HIS CB C 29.708 0.4 1 731 77 77 HIS N N 122.665 0.4 1 732 78 78 GLN H H 8.526 0.035 1 733 78 78 GLN N N 122.606 0.4 1 734 81 81 GLU HA H 4.240 0.035 1 735 81 81 GLU HB2 H 1.880 0.035 2 736 81 81 GLU HB3 H 1.996 0.035 2 737 81 81 GLU CA C 56.559 0.4 1 738 81 81 GLU CB C 30.375 0.4 1 739 82 82 GLN H H 8.451 0.035 1 740 82 82 GLN HA H 4.289 0.035 1 741 82 82 GLN HB2 H 1.926 0.035 2 742 82 82 GLN HB3 H 2.031 0.035 2 743 82 82 GLN HG2 H 2.295 0.035 2 744 82 82 GLN HG3 H 2.295 0.035 2 745 82 82 GLN CA C 55.873 0.4 1 746 82 82 GLN CB C 29.586 0.4 1 747 82 82 GLN CG C 33.837 0.4 1 748 82 82 GLN N N 121.600 0.4 1 749 83 83 GLY H H 8.404 0.035 1 750 83 83 GLY HA2 H 3.906 0.035 2 751 83 83 GLY HA3 H 3.952 0.035 2 752 83 83 GLY CA C 45.201 0.4 1 753 83 83 GLY N N 110.355 0.4 1 754 84 84 GLU H H 8.297 0.035 1 755 84 84 GLU HA H 4.233 0.035 1 756 84 84 GLU CA C 56.500 0.4 1 757 84 84 GLU N N 120.590 0.4 1 758 85 85 GLU HA H 4.234 0.035 1 759 85 85 GLU HB2 H 1.938 0.035 2 760 85 85 GLU HB3 H 1.938 0.035 2 761 85 85 GLU CA C 56.706 0.4 1 762 85 85 GLU CB C 30.239 0.4 1 763 86 86 THR H H 8.099 0.035 1 764 86 86 THR HA H 4.495 0.035 1 765 86 86 THR HB H 4.063 0.035 1 766 86 86 THR HG2 H 1.159 0.035 1 767 86 86 THR CA C 60.065 0.4 1 768 86 86 THR CB C 69.646 0.4 1 769 86 86 THR CG2 C 21.557 0.4 1 770 86 86 THR N N 117.698 0.4 1 771 87 87 PRO HA H 4.325 0.035 1 772 87 87 PRO HB2 H 1.776 0.035 2 773 87 87 PRO HB3 H 2.209 0.035 2 774 87 87 PRO HD2 H 3.574 0.035 2 775 87 87 PRO HD3 H 3.786 0.035 2 776 87 87 PRO HG2 H 1.894 0.035 2 777 87 87 PRO HG3 H 1.940 0.035 2 778 87 87 PRO CA C 63.381 0.4 1 779 87 87 PRO CB C 31.993 0.4 1 780 87 87 PRO CD C 51.088 0.4 1 781 87 87 PRO CG C 27.490 0.4 1 782 88 88 ARG H H 8.392 0.035 1 783 88 88 ARG HA H 4.215 0.035 1 784 88 88 ARG HB2 H 1.649 0.035 2 785 88 88 ARG HB3 H 1.737 0.035 2 786 88 88 ARG HD2 H 3.064 0.035 2 787 88 88 ARG HD3 H 3.064 0.035 2 788 88 88 ARG HG2 H 1.529 0.035 2 789 88 88 ARG HG3 H 1.554 0.035 2 790 88 88 ARG CA C 56.156 0.4 1 791 88 88 ARG CB C 30.740 0.4 1 792 88 88 ARG CD C 43.258 0.4 1 793 88 88 ARG CG C 27.018 0.4 1 794 88 88 ARG N N 121.203 0.4 1 stop_ save_