data_16981 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the SARS Coronavirus Nonstructural Protein Nsp7 in Solution at pH 6.5 ; _BMRB_accession_number 16981 _BMRB_flat_file_name bmr16981.str _Entry_type original _Submission_date 2010-06-07 _Accession_date 2010-06-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Margaret A. . 2 Jaudzems Kristaps . . 3 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 500 "13C chemical shifts" 293 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-23 update BMRB 'complete entry citation' 2010-09-23 update BMRB 'update entry citation' 2010-07-08 original author 'Original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of the SARS-CoV Nonstructural Protein 7 in Solution at pH6.5.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20709084 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Margaret A. . 2 Jaudzems Kristaps . . 3 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 402 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 619 _Page_last 628 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SARS Coronavirus Nonstructural Protein Nsp7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nsp7 $nsp7 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_nsp7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nsp7 _Molecular_mass 9472.080 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GHSKMSDVKCTSVVLLSVLQ QLRVESSSKLWAQCVQLHND ILLAKDTTEAFEKMVSLLSV LLSMQGAVDINRLCEEMLDN RATLQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 SER 4 LYS 5 MET 6 SER 7 ASP 8 VAL 9 LYS 10 CYS 11 THR 12 SER 13 VAL 14 VAL 15 LEU 16 LEU 17 SER 18 VAL 19 LEU 20 GLN 21 GLN 22 LEU 23 ARG 24 VAL 25 GLU 26 SER 27 SER 28 SER 29 LYS 30 LEU 31 TRP 32 ALA 33 GLN 34 CYS 35 VAL 36 GLN 37 LEU 38 HIS 39 ASN 40 ASP 41 ILE 42 LEU 43 LEU 44 ALA 45 LYS 46 ASP 47 THR 48 THR 49 GLU 50 ALA 51 PHE 52 GLU 53 LYS 54 MET 55 VAL 56 SER 57 LEU 58 LEU 59 SER 60 VAL 61 LEU 62 LEU 63 SER 64 MET 65 GLN 66 GLY 67 ALA 68 VAL 69 ASP 70 ILE 71 ASN 72 ARG 73 LEU 74 CYS 75 GLU 76 GLU 77 MET 78 LEU 79 ASP 80 ASN 81 ARG 82 ALA 83 THR 84 LEU 85 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 1YSY "Nmr Structure Of The Nonstructural Protein 7 (Nsp7) From The Sars Coronavirus" 100.00 85 100.00 100.00 6.90e-52 PDB 2AHM "Crystal Structure Of Sars-Cov Super Complex Of Non-Structural Proteins: The Hexadecamer" 100.00 88 98.82 98.82 1.38e-50 PDB 2KYS "Nmr Structure Of The Sars Coronavirus Nonstructural Protein Nsp7 In Solution At Ph 6.5" 100.00 85 100.00 100.00 6.90e-52 DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 98.82 7073 98.81 98.81 2.97e-45 DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 98.82 4382 98.81 98.81 1.28e-44 DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 98.82 7073 98.81 98.81 2.97e-45 DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 98.82 4382 98.81 98.81 1.28e-44 DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 98.82 7073 98.81 98.81 2.97e-45 GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 98.82 4382 98.81 98.81 1.28e-44 GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 98.82 7073 98.81 98.81 2.97e-45 GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 98.82 7073 98.81 98.81 2.97e-45 GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 98.82 4382 98.81 98.81 1.26e-44 GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 98.82 7073 98.81 98.81 2.97e-45 REF NP_828849 "orf1ab polyprotein (pp1ab) [SARS coronavirus]" 98.82 7073 98.81 98.81 2.97e-45 REF NP_828850 "orf1a polyprotein (pp1a) [SARS coronavirus]" 98.82 4382 98.81 98.81 1.28e-44 REF NP_828865 "nsp7-pp1a/pp1ab [SARS coronavirus]" 97.65 83 100.00 100.00 1.28e-49 SP P0C6F5 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 98.82 4388 97.62 98.81 3.88e-44 SP P0C6F8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 98.82 4376 97.62 98.81 2.91e-44 SP P0C6T7 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 98.82 4380 97.62 98.81 3.81e-44 SP P0C6U8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 98.82 4382 98.81 98.81 1.28e-44 SP P0C6V9 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 98.82 7079 97.62 98.81 9.62e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $nsp7 'SARS coronavirus' 03.019.0.01.014.00.038.001. 227859 virus . Betacoronavirus 'Severe acute respiratory syndrome-related coronavirus' Tor2 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 $nsp7 'recombinant technology' . Escherichia coli BL21(DE3)-RIL pET-28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nsp7 2 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_UNIO _Saveframe_category software _Name UNIO _Version 1.0.4 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ATNOS _Saveframe_category software _Name ATNOS _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann, Peter G ntert, Kurt Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann, Peter G ntert, Kurt Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-resolved_[1H,1H]-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_3D_13C-resolved_[1H,1H]-NOESY_(aliphatic_carbons)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-resolved [1H,1H]-NOESY (aliphatic carbons)' _Sample_label $sample_1 save_ save_3D_13C-resolved_[1H,1H]-NOESY_(aromatic_carbons)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-resolved [1H,1H]-NOESY (aromatic carbons)' _Sample_label $sample_1 save_ save_2D_[15N,1H]-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [15N,1H]-HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HC(C)H-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label $sample_1 save_ save_2D_[13C,1H]-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C,1H]-HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.253 . M pH 6.5 . pH pressure 1 . atm 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '3D 15N-resolved [1H,1H]-NOESY' '3D 13C-resolved [1H,1H]-NOESY (aliphatic carbons)' '3D 13C-resolved [1H,1H]-NOESY (aromatic carbons)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nsp7 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.736 0.02 2 2 1 1 GLY HA3 H 3.692 0.02 2 3 1 1 GLY CA C 43.348 0.4 1 4 2 2 HIS HA H 4.626 0.02 1 5 2 2 HIS HB2 H 3.081 0.02 2 6 2 2 HIS HB3 H 3.010 0.02 2 7 2 2 HIS HD2 H 7.030 0.02 1 8 2 2 HIS HE1 H 7.993 0.02 1 9 2 2 HIS CA C 55.970 0.4 1 10 2 2 HIS CB C 30.507 0.4 1 11 2 2 HIS CD2 C 119.930 0.4 1 12 2 2 HIS CE1 C 137.790 0.4 1 13 3 3 SER H H 8.421 0.02 1 14 3 3 SER HA H 4.343 0.02 1 15 3 3 SER HB2 H 3.741 0.02 2 16 3 3 SER HB3 H 3.741 0.02 2 17 3 3 SER CA C 58.219 0.4 1 18 3 3 SER CB C 63.752 0.4 1 19 3 3 SER N N 117.829 0.4 1 20 4 4 LYS H H 8.487 0.02 1 21 4 4 LYS HA H 4.252 0.02 1 22 4 4 LYS HB2 H 1.641 0.02 2 23 4 4 LYS HB3 H 1.641 0.02 2 24 4 4 LYS HD2 H 1.580 0.02 2 25 4 4 LYS HD3 H 1.580 0.02 2 26 4 4 LYS HE2 H 2.880 0.02 2 27 4 4 LYS HE3 H 2.880 0.02 2 28 4 4 LYS HG2 H 1.350 0.02 2 29 4 4 LYS HG3 H 1.350 0.02 2 30 4 4 LYS CA C 56.442 0.4 1 31 4 4 LYS CB C 33.170 0.4 1 32 4 4 LYS CD C 29.170 0.4 1 33 4 4 LYS CE C 42.057 0.4 1 34 4 4 LYS CG C 24.600 0.4 1 35 4 4 LYS N N 123.502 0.4 1 36 5 5 MET H H 8.367 0.02 1 37 5 5 MET HA H 4.343 0.02 1 38 5 5 MET HB2 H 1.989 0.02 2 39 5 5 MET HB3 H 1.895 0.02 2 40 5 5 MET HE H 1.975 0.02 1 41 5 5 MET HG2 H 2.527 0.02 2 42 5 5 MET HG3 H 2.440 0.02 2 43 5 5 MET CA C 55.817 0.4 1 44 5 5 MET CB C 32.625 0.4 1 45 5 5 MET CE C 16.938 0.4 1 46 5 5 MET CG C 31.999 0.4 1 47 5 5 MET N N 121.513 0.4 1 48 6 6 SER H H 8.150 0.02 1 49 6 6 SER HA H 4.298 0.02 1 50 6 6 SER HB2 H 3.720 0.02 2 51 6 6 SER HB3 H 3.772 0.02 2 52 6 6 SER CA C 58.392 0.4 1 53 6 6 SER CB C 63.654 0.4 1 54 6 6 SER N N 116.065 0.4 1 55 7 7 ASP H H 8.203 0.02 1 56 7 7 ASP HA H 4.541 0.02 1 57 7 7 ASP HB2 H 2.597 0.02 2 58 7 7 ASP HB3 H 2.500 0.02 2 59 7 7 ASP CA C 54.293 0.4 1 60 7 7 ASP CB C 41.160 0.4 1 61 7 7 ASP N N 122.411 0.4 1 62 8 8 VAL H H 7.931 0.02 1 63 8 8 VAL HA H 3.986 0.02 1 64 8 8 VAL HB H 2.007 0.02 1 65 8 8 VAL HG1 H 0.855 0.02 2 66 8 8 VAL HG2 H 0.832 0.02 2 67 8 8 VAL CA C 62.460 0.4 1 68 8 8 VAL CB C 32.468 0.4 1 69 8 8 VAL CG1 C 20.802 0.4 2 70 8 8 VAL CG2 C 21.294 0.4 2 71 8 8 VAL N N 120.229 0.4 1 72 9 9 LYS H H 8.327 0.02 1 73 9 9 LYS HA H 4.317 0.02 1 74 9 9 LYS HB2 H 1.690 0.02 2 75 9 9 LYS HB3 H 1.710 0.02 2 76 9 9 LYS HD2 H 1.575 0.02 2 77 9 9 LYS HD3 H 1.575 0.02 2 78 9 9 LYS HE2 H 2.890 0.02 2 79 9 9 LYS HE3 H 2.890 0.02 2 80 9 9 LYS HG2 H 1.360 0.02 2 81 9 9 LYS HG3 H 1.300 0.02 2 82 9 9 LYS CA C 55.895 0.4 1 83 9 9 LYS CB C 33.303 0.4 1 84 9 9 LYS CD C 28.923 0.4 1 85 9 9 LYS CE C 42.057 0.4 1 86 9 9 LYS CG C 24.617 0.4 1 87 9 9 LYS N N 124.951 0.4 1 88 10 10 CYS H H 8.478 0.02 1 89 10 10 CYS HA H 4.482 0.02 1 90 10 10 CYS HB2 H 2.808 0.02 2 91 10 10 CYS HB3 H 2.669 0.02 2 92 10 10 CYS CA C 58.240 0.4 1 93 10 10 CYS CB C 28.087 0.4 1 94 10 10 CYS N N 121.257 0.4 1 95 11 11 THR H H 8.567 0.02 1 96 11 11 THR HA H 4.164 0.02 1 97 11 11 THR HB H 4.188 0.02 1 98 11 11 THR HG2 H 1.056 0.02 1 99 11 11 THR CA C 62.538 0.4 1 100 11 11 THR CB C 69.068 0.4 1 101 11 11 THR CG2 C 21.759 0.4 1 102 11 11 THR N N 118.641 0.4 1 103 12 12 SER H H 7.654 0.02 1 104 12 12 SER HA H 4.511 0.02 1 105 12 12 SER HB2 H 3.847 0.02 2 106 12 12 SER HB3 H 3.204 0.02 2 107 12 12 SER CA C 56.989 0.4 1 108 12 12 SER CB C 63.140 0.4 1 109 12 12 SER N N 117.418 0.4 1 110 13 13 VAL H H 8.414 0.02 1 111 13 13 VAL HA H 3.705 0.02 1 112 13 13 VAL HB H 2.042 0.02 1 113 13 13 VAL HG1 H 0.937 0.02 2 114 13 13 VAL HG2 H 0.891 0.02 2 115 13 13 VAL CA C 65.078 0.4 1 116 13 13 VAL CB C 31.550 0.4 1 117 13 13 VAL CG1 C 20.925 0.4 2 118 13 13 VAL CG2 C 21.152 0.4 2 119 13 13 VAL N N 126.974 0.4 1 120 14 14 VAL H H 8.037 0.02 1 121 14 14 VAL HA H 3.690 0.02 1 122 14 14 VAL HB H 1.783 0.02 1 123 14 14 VAL HG1 H 0.691 0.02 2 124 14 14 VAL HG2 H 0.823 0.02 2 125 14 14 VAL CA C 65.469 0.4 1 126 14 14 VAL CB C 31.171 0.4 1 127 14 14 VAL CG1 C 22.156 0.4 2 128 14 14 VAL CG2 C 22.617 0.4 2 129 14 14 VAL N N 122.441 0.4 1 130 15 15 LEU H H 7.911 0.02 1 131 15 15 LEU HA H 3.636 0.02 1 132 15 15 LEU HB2 H 0.713 0.02 2 133 15 15 LEU HB3 H 1.408 0.02 2 134 15 15 LEU HD1 H 0.477 0.02 2 135 15 15 LEU HD2 H 0.330 0.02 2 136 15 15 LEU HG H 1.060 0.02 1 137 15 15 LEU CA C 58.123 0.4 1 138 15 15 LEU CB C 40.163 0.4 1 139 15 15 LEU CD1 C 22.500 0.4 2 140 15 15 LEU CD2 C 26.062 0.4 2 141 15 15 LEU CG C 26.407 0.4 1 142 15 15 LEU N N 121.745 0.4 1 143 16 16 LEU H H 7.479 0.02 1 144 16 16 LEU HA H 3.666 0.02 1 145 16 16 LEU HB2 H 1.743 0.02 2 146 16 16 LEU HB3 H 1.544 0.02 2 147 16 16 LEU HD1 H 0.819 0.02 2 148 16 16 LEU HD2 H 0.893 0.02 2 149 16 16 LEU HG H 1.732 0.02 1 150 16 16 LEU CA C 58.462 0.4 1 151 16 16 LEU CB C 40.841 0.4 1 152 16 16 LEU CD1 C 23.603 0.4 2 153 16 16 LEU CD2 C 25.050 0.4 2 154 16 16 LEU CG C 26.841 0.4 1 155 16 16 LEU N N 116.244 0.4 1 156 17 17 SER H H 7.766 0.02 1 157 17 17 SER HA H 4.185 0.02 1 158 17 17 SER HB2 H 3.936 0.02 2 159 17 17 SER HB3 H 3.936 0.02 2 160 17 17 SER CA C 61.900 0.4 1 161 17 17 SER CB C 62.600 0.4 1 162 17 17 SER N N 114.837 0.4 1 163 18 18 VAL H H 7.995 0.02 1 164 18 18 VAL HA H 3.551 0.02 1 165 18 18 VAL HB H 2.047 0.02 1 166 18 18 VAL HG1 H 0.734 0.02 2 167 18 18 VAL HG2 H 0.600 0.02 2 168 18 18 VAL CA C 66.524 0.4 1 169 18 18 VAL CB C 31.425 0.4 1 170 18 18 VAL CG1 C 23.909 0.4 2 171 18 18 VAL CG2 C 21.152 0.4 2 172 18 18 VAL N N 122.552 0.4 1 173 19 19 LEU H H 8.220 0.02 1 174 19 19 LEU HA H 3.730 0.02 1 175 19 19 LEU HB2 H 1.624 0.02 2 176 19 19 LEU HB3 H 1.150 0.02 2 177 19 19 LEU HD1 H -0.213 0.02 2 178 19 19 LEU HD2 H 0.476 0.02 2 179 19 19 LEU HG H 1.496 0.02 1 180 19 19 LEU CA C 58.473 0.4 1 181 19 19 LEU CB C 40.438 0.4 1 182 19 19 LEU CD1 C 24.500 0.4 2 183 19 19 LEU CD2 C 22.500 0.4 2 184 19 19 LEU CG C 26.101 0.4 1 185 19 19 LEU N N 117.438 0.4 1 186 20 20 GLN H H 7.985 0.02 1 187 20 20 GLN HA H 4.198 0.02 1 188 20 20 GLN HB2 H 2.289 0.02 2 189 20 20 GLN HB3 H 2.141 0.02 2 190 20 20 GLN HE21 H 6.802 0.02 2 191 20 20 GLN HE22 H 7.332 0.02 2 192 20 20 GLN HG2 H 2.404 0.02 2 193 20 20 GLN HG3 H 2.630 0.02 2 194 20 20 GLN CA C 59.127 0.4 1 195 20 20 GLN CB C 28.451 0.4 1 196 20 20 GLN CG C 34.299 0.4 1 197 20 20 GLN N N 117.880 0.4 1 198 20 20 GLN NE2 N 110.903 0.4 1 199 21 21 GLN H H 8.782 0.02 1 200 21 21 GLN HA H 3.903 0.02 1 201 21 21 GLN HB2 H 2.394 0.02 2 202 21 21 GLN HB3 H 2.143 0.02 2 203 21 21 GLN HE21 H 6.860 0.02 2 204 21 21 GLN HE22 H 6.860 0.02 2 205 21 21 GLN HG2 H 2.616 0.02 2 206 21 21 GLN HG3 H 2.496 0.02 2 207 21 21 GLN CA C 59.295 0.4 1 208 21 21 GLN CB C 27.166 0.4 1 209 21 21 GLN CG C 34.521 0.4 1 210 21 21 GLN N N 123.347 0.4 1 211 21 21 GLN NE2 N 108.008 0.4 1 212 22 22 LEU H H 7.532 0.02 1 213 22 22 LEU HA H 4.230 0.02 1 214 22 22 LEU HB2 H 1.651 0.02 2 215 22 22 LEU HB3 H 1.678 0.02 2 216 22 22 LEU HD1 H 0.700 0.02 2 217 22 22 LEU HD2 H 0.635 0.02 2 218 22 22 LEU HG H 1.655 0.02 1 219 22 22 LEU CA C 54.176 0.4 1 220 22 22 LEU CB C 42.141 0.4 1 221 22 22 LEU CD1 C 28.185 0.4 2 222 22 22 LEU CD2 C 21.935 0.4 2 223 22 22 LEU CG C 26.585 0.4 1 224 22 22 LEU N N 116.748 0.4 1 225 23 23 ARG H H 7.878 0.02 1 226 23 23 ARG HA H 3.795 0.02 1 227 23 23 ARG HB2 H 2.063 0.02 2 228 23 23 ARG HB3 H 1.889 0.02 2 229 23 23 ARG HD2 H 3.228 0.02 2 230 23 23 ARG HD3 H 3.155 0.02 2 231 23 23 ARG HG2 H 1.519 0.02 2 232 23 23 ARG HG3 H 1.519 0.02 2 233 23 23 ARG CA C 56.872 0.4 1 234 23 23 ARG CB C 25.939 0.4 1 235 23 23 ARG CD C 43.356 0.4 1 236 23 23 ARG CG C 27.392 0.4 1 237 23 23 ARG N N 114.296 0.4 1 238 24 24 VAL H H 8.244 0.02 1 239 24 24 VAL HA H 3.874 0.02 1 240 24 24 VAL HB H 2.013 0.02 1 241 24 24 VAL HG1 H 0.945 0.02 2 242 24 24 VAL HG2 H 0.825 0.02 2 243 24 24 VAL CA C 62.616 0.4 1 244 24 24 VAL CB C 31.470 0.4 1 245 24 24 VAL CG1 C 21.676 0.4 2 246 24 24 VAL CG2 C 21.633 0.4 2 247 24 24 VAL N N 120.804 0.4 1 248 25 25 GLU H H 8.767 0.02 1 249 25 25 GLU HA H 4.163 0.02 1 250 25 25 GLU HB2 H 1.987 0.02 2 251 25 25 GLU HB3 H 1.905 0.02 2 252 25 25 GLU HG2 H 2.240 0.02 2 253 25 25 GLU HG3 H 2.320 0.02 2 254 25 25 GLU CA C 56.638 0.4 1 255 25 25 GLU CB C 30.261 0.4 1 256 25 25 GLU CG C 36.310 0.4 1 257 25 25 GLU N N 127.880 0.4 1 258 26 26 SER H H 8.696 0.02 1 259 26 26 SER HA H 2.622 0.02 1 260 26 26 SER HB2 H 2.688 0.02 2 261 26 26 SER HB3 H 2.688 0.02 2 262 26 26 SER CA C 60.428 0.4 1 263 26 26 SER CB C 61.559 0.4 1 264 26 26 SER N N 122.230 0.4 1 265 27 27 SER H H 7.192 0.02 1 266 27 27 SER HA H 4.165 0.02 1 267 27 27 SER HB2 H 3.645 0.02 2 268 27 27 SER HB3 H 3.896 0.02 2 269 27 27 SER CA C 57.985 0.4 1 270 27 27 SER CB C 63.163 0.4 1 271 27 27 SER N N 113.564 0.4 1 272 28 28 SER H H 7.770 0.02 1 273 28 28 SER HA H 4.465 0.02 1 274 28 28 SER HB2 H 4.016 0.02 2 275 28 28 SER HB3 H 4.350 0.02 2 276 28 28 SER CA C 58.279 0.4 1 277 28 28 SER CB C 66.641 0.4 1 278 28 28 SER N N 117.395 0.4 1 279 29 29 LYS H H 8.994 0.02 1 280 29 29 LYS HA H 4.110 0.02 1 281 29 29 LYS HB2 H 1.797 0.02 2 282 29 29 LYS HB3 H 1.797 0.02 2 283 29 29 LYS HD2 H 1.640 0.02 2 284 29 29 LYS HD3 H 1.640 0.02 2 285 29 29 LYS HE2 H 2.930 0.02 2 286 29 29 LYS HE3 H 2.930 0.02 2 287 29 29 LYS HG2 H 1.423 0.02 2 288 29 29 LYS HG3 H 1.541 0.02 2 289 29 29 LYS CA C 59.191 0.4 1 290 29 29 LYS CB C 31.872 0.4 1 291 29 29 LYS CD C 29.037 0.4 1 292 29 29 LYS CE C 42.089 0.4 1 293 29 29 LYS CG C 25.158 0.4 1 294 29 29 LYS N N 124.360 0.4 1 295 30 30 LEU H H 8.195 0.02 1 296 30 30 LEU HA H 4.186 0.02 1 297 30 30 LEU HB2 H 1.608 0.02 2 298 30 30 LEU HB3 H 1.608 0.02 2 299 30 30 LEU HD1 H 0.884 0.02 2 300 30 30 LEU HD2 H 0.814 0.02 2 301 30 30 LEU HG H 1.449 0.02 1 302 30 30 LEU CA C 57.608 0.4 1 303 30 30 LEU CB C 41.864 0.4 1 304 30 30 LEU CD1 C 26.235 0.4 2 305 30 30 LEU CD2 C 24.308 0.4 2 306 30 30 LEU CG C 27.447 0.4 1 307 30 30 LEU N N 120.004 0.4 1 308 31 31 TRP H H 7.678 0.02 1 309 31 31 TRP HA H 3.566 0.02 1 310 31 31 TRP HB2 H 3.309 0.02 2 311 31 31 TRP HB3 H 3.108 0.02 2 312 31 31 TRP HD1 H 6.816 0.02 1 313 31 31 TRP HE1 H 9.867 0.02 1 314 31 31 TRP HE3 H 7.087 0.02 1 315 31 31 TRP HH2 H 7.026 0.02 1 316 31 31 TRP HZ2 H 7.232 0.02 1 317 31 31 TRP HZ3 H 6.935 0.02 1 318 31 31 TRP CA C 62.256 0.4 1 319 31 31 TRP CB C 29.239 0.4 1 320 31 31 TRP CD1 C 127.213 0.4 1 321 31 31 TRP CE3 C 120.663 0.4 1 322 31 31 TRP CH2 C 123.932 0.4 1 323 31 31 TRP CZ2 C 114.335 0.4 1 324 31 31 TRP CZ3 C 122.350 0.4 1 325 31 31 TRP N N 121.061 0.4 1 326 31 31 TRP NE1 N 128.945 0.4 1 327 32 32 ALA H H 7.371 0.02 1 328 32 32 ALA HA H 3.994 0.02 1 329 32 32 ALA HB H 1.574 0.02 1 330 32 32 ALA CA C 55.270 0.4 1 331 32 32 ALA CB C 18.010 0.4 1 332 32 32 ALA N N 118.272 0.4 1 333 33 33 GLN H H 8.409 0.02 1 334 33 33 GLN HA H 4.001 0.02 1 335 33 33 GLN HB2 H 2.167 0.02 2 336 33 33 GLN HB3 H 2.167 0.02 2 337 33 33 GLN HE21 H 7.145 0.02 2 338 33 33 GLN HE22 H 6.575 0.02 2 339 33 33 GLN HG2 H 2.429 0.02 2 340 33 33 GLN HG3 H 2.146 0.02 2 341 33 33 GLN CA C 58.904 0.4 1 342 33 33 GLN CB C 28.423 0.4 1 343 33 33 GLN CG C 33.449 0.4 1 344 33 33 GLN N N 119.205 0.4 1 345 33 33 GLN NE2 N 108.904 0.4 1 346 34 34 CYS H H 8.203 0.02 1 347 34 34 CYS HA H 3.901 0.02 1 348 34 34 CYS HB2 H 2.914 0.02 2 349 34 34 CYS HB3 H 2.082 0.02 2 350 34 34 CYS CA C 64.766 0.4 1 351 34 34 CYS CB C 27.214 0.4 1 352 34 34 CYS N N 118.080 0.4 1 353 35 35 VAL H H 7.987 0.02 1 354 35 35 VAL HA H 3.218 0.02 1 355 35 35 VAL HB H 1.741 0.02 1 356 35 35 VAL HG1 H 0.631 0.02 2 357 35 35 VAL HG2 H 0.109 0.02 2 358 35 35 VAL CA C 66.876 0.4 1 359 35 35 VAL CB C 31.612 0.4 1 360 35 35 VAL CG1 C 21.162 0.4 2 361 35 35 VAL CG2 C 21.533 0.4 2 362 35 35 VAL N N 120.168 0.4 1 363 36 36 GLN H H 7.929 0.02 1 364 36 36 GLN HA H 3.909 0.02 1 365 36 36 GLN HB2 H 2.086 0.02 2 366 36 36 GLN HB3 H 2.086 0.02 2 367 36 36 GLN HE21 H 7.719 0.02 2 368 36 36 GLN HE22 H 6.785 0.02 2 369 36 36 GLN HG2 H 2.290 0.02 2 370 36 36 GLN HG3 H 2.290 0.02 2 371 36 36 GLN CA C 59.021 0.4 1 372 36 36 GLN CB C 28.197 0.4 1 373 36 36 GLN CG C 33.665 0.4 1 374 36 36 GLN N N 119.648 0.4 1 375 36 36 GLN NE2 N 115.180 0.4 1 376 37 37 LEU H H 8.158 0.02 1 377 37 37 LEU HA H 4.049 0.02 1 378 37 37 LEU HB2 H 1.900 0.02 2 379 37 37 LEU HB3 H 1.228 0.02 2 380 37 37 LEU HD1 H 0.890 0.02 2 381 37 37 LEU HD2 H 0.742 0.02 2 382 37 37 LEU HG H 1.736 0.02 1 383 37 37 LEU CA C 58.332 0.4 1 384 37 37 LEU CB C 43.166 0.4 1 385 37 37 LEU CD1 C 23.493 0.4 2 386 37 37 LEU CD2 C 24.991 0.4 2 387 37 37 LEU CG C 27.693 0.4 1 388 37 37 LEU N N 119.796 0.4 1 389 38 38 HIS H H 8.159 0.02 1 390 38 38 HIS HA H 3.937 0.02 1 391 38 38 HIS HB2 H 3.177 0.02 2 392 38 38 HIS HB3 H 2.828 0.02 2 393 38 38 HIS HD2 H 6.796 0.02 1 394 38 38 HIS HE1 H 7.640 0.02 1 395 38 38 HIS CA C 60.936 0.4 1 396 38 38 HIS CB C 30.497 0.4 1 397 38 38 HIS CD2 C 120.347 0.4 1 398 38 38 HIS CE1 C 138.487 0.4 1 399 38 38 HIS N N 117.616 0.4 1 400 39 39 ASN H H 7.894 0.02 1 401 39 39 ASN HA H 4.086 0.02 1 402 39 39 ASN HB2 H 2.875 0.02 2 403 39 39 ASN HB3 H 2.801 0.02 2 404 39 39 ASN HD21 H 6.793 0.02 2 405 39 39 ASN HD22 H 7.539 0.02 2 406 39 39 ASN CA C 56.381 0.4 1 407 39 39 ASN CB C 38.136 0.4 1 408 39 39 ASN N N 117.782 0.4 1 409 39 39 ASN ND2 N 112.606 0.4 1 410 40 40 ASP H H 8.341 0.02 1 411 40 40 ASP HA H 4.168 0.02 1 412 40 40 ASP HB2 H 2.923 0.02 2 413 40 40 ASP HB3 H 2.345 0.02 2 414 40 40 ASP CA C 56.944 0.4 1 415 40 40 ASP CB C 40.267 0.4 1 416 40 40 ASP N N 119.270 0.4 1 417 41 41 ILE H H 8.159 0.02 1 418 41 41 ILE HA H 3.238 0.02 1 419 41 41 ILE HB H 1.821 0.02 1 420 41 41 ILE HD1 H 0.701 0.02 1 421 41 41 ILE HG12 H 0.857 0.02 2 422 41 41 ILE HG13 H 0.857 0.02 2 423 41 41 ILE HG2 H 0.679 0.02 1 424 41 41 ILE CA C 66.121 0.4 1 425 41 41 ILE CB C 37.892 0.4 1 426 41 41 ILE CD1 C 15.768 0.4 1 427 41 41 ILE CG1 C 31.459 0.4 1 428 41 41 ILE CG2 C 18.115 0.4 1 429 41 41 ILE N N 122.298 0.4 1 430 42 42 LEU H H 7.332 0.02 1 431 42 42 LEU HA H 3.782 0.02 1 432 42 42 LEU HB2 H 1.659 0.02 2 433 42 42 LEU HB3 H 1.325 0.02 2 434 42 42 LEU HD1 H 0.597 0.02 2 435 42 42 LEU HD2 H 0.605 0.02 2 436 42 42 LEU HG H 1.380 0.02 1 437 42 42 LEU CA C 57.475 0.4 1 438 42 42 LEU CB C 40.896 0.4 1 439 42 42 LEU CD1 C 25.157 0.4 2 440 42 42 LEU CD2 C 23.032 0.4 2 441 42 42 LEU CG C 27.037 0.4 1 442 42 42 LEU N N 118.669 0.4 1 443 43 43 LEU H H 7.285 0.02 1 444 43 43 LEU HA H 4.186 0.02 1 445 43 43 LEU HB2 H 1.559 0.02 2 446 43 43 LEU HB3 H 1.559 0.02 2 447 43 43 LEU HD1 H 0.748 0.02 2 448 43 43 LEU HD2 H 0.692 0.02 2 449 43 43 LEU HG H 1.593 0.02 1 450 43 43 LEU CA C 54.182 0.4 1 451 43 43 LEU CB C 42.206 0.4 1 452 43 43 LEU CD1 C 25.230 0.4 2 453 43 43 LEU CD2 C 22.515 0.4 2 454 43 43 LEU CG C 26.831 0.4 1 455 43 43 LEU N N 115.962 0.4 1 456 44 44 ALA H H 7.130 0.02 1 457 44 44 ALA HA H 4.021 0.02 1 458 44 44 ALA HB H 1.299 0.02 1 459 44 44 ALA CA C 52.887 0.4 1 460 44 44 ALA CB C 18.384 0.4 1 461 44 44 ALA N N 123.595 0.4 1 462 45 45 LYS H H 8.705 0.02 1 463 45 45 LYS HA H 4.026 0.02 1 464 45 45 LYS HB2 H 1.762 0.02 2 465 45 45 LYS HB3 H 1.762 0.02 2 466 45 45 LYS HD2 H 1.615 0.02 2 467 45 45 LYS HD3 H 1.615 0.02 2 468 45 45 LYS HE2 H 2.938 0.02 2 469 45 45 LYS HE3 H 2.938 0.02 2 470 45 45 LYS HG2 H 1.441 0.02 2 471 45 45 LYS HG3 H 1.400 0.02 2 472 45 45 LYS CA C 57.839 0.4 1 473 45 45 LYS CB C 32.838 0.4 1 474 45 45 LYS CD C 28.823 0.4 1 475 45 45 LYS CE C 41.996 0.4 1 476 45 45 LYS CG C 24.537 0.4 1 477 45 45 LYS N N 121.525 0.4 1 478 46 46 ASP H H 7.489 0.02 1 479 46 46 ASP HA H 4.623 0.02 1 480 46 46 ASP HB2 H 2.864 0.02 2 481 46 46 ASP HB3 H 2.761 0.02 2 482 46 46 ASP CA C 52.613 0.4 1 483 46 46 ASP CB C 42.859 0.4 1 484 46 46 ASP N N 115.238 0.4 1 485 47 47 THR H H 8.483 0.02 1 486 47 47 THR HA H 3.588 0.02 1 487 47 47 THR HB H 4.031 0.02 1 488 47 47 THR HG2 H 1.095 0.02 1 489 47 47 THR CA C 65.938 0.4 1 490 47 47 THR CB C 68.871 0.4 1 491 47 47 THR CG2 C 22.772 0.4 1 492 47 47 THR N N 115.846 0.4 1 493 48 48 THR H H 7.951 0.02 1 494 48 48 THR HA H 4.156 0.02 1 495 48 48 THR HB H 3.760 0.02 1 496 48 48 THR HG2 H 1.172 0.02 1 497 48 48 THR CA C 68.100 0.4 1 498 48 48 THR CB C 67.800 0.4 1 499 48 48 THR CG2 C 22.087 0.4 1 500 48 48 THR N N 118.524 0.4 1 501 49 49 GLU H H 8.189 0.02 1 502 49 49 GLU HA H 3.950 0.02 1 503 49 49 GLU HB2 H 2.033 0.02 2 504 49 49 GLU HB3 H 1.907 0.02 2 505 49 49 GLU HG2 H 1.993 0.02 2 506 49 49 GLU HG3 H 1.970 0.02 2 507 49 49 GLU CA C 59.139 0.4 1 508 49 49 GLU CB C 30.008 0.4 1 509 49 49 GLU CG C 36.583 0.4 1 510 49 49 GLU N N 121.970 0.4 1 511 50 50 ALA H H 7.731 0.02 1 512 50 50 ALA HA H 3.643 0.02 1 513 50 50 ALA HB H 1.150 0.02 1 514 50 50 ALA CA C 55.702 0.4 1 515 50 50 ALA CB C 17.462 0.4 1 516 50 50 ALA N N 120.104 0.4 1 517 51 51 PHE H H 8.154 0.02 1 518 51 51 PHE HA H 4.129 0.02 1 519 51 51 PHE HB2 H 2.601 0.02 2 520 51 51 PHE HB3 H 2.407 0.02 2 521 51 51 PHE HD1 H 7.115 0.02 3 522 51 51 PHE HD2 H 7.115 0.02 3 523 51 51 PHE HE1 H 7.197 0.02 3 524 51 51 PHE HE2 H 7.197 0.02 3 525 51 51 PHE HZ H 7.238 0.02 1 526 51 51 PHE CA C 61.327 0.4 1 527 51 51 PHE CB C 38.555 0.4 1 528 51 51 PHE CD1 C 131.056 0.4 3 529 51 51 PHE CE1 C 131.027 0.4 3 530 51 51 PHE CZ C 130.228 0.4 1 531 51 51 PHE N N 115.725 0.4 1 532 52 52 GLU H H 8.247 0.02 1 533 52 52 GLU HA H 3.442 0.02 1 534 52 52 GLU HB2 H 1.914 0.02 2 535 52 52 GLU HB3 H 1.858 0.02 2 536 52 52 GLU HG2 H 2.185 0.02 2 537 52 52 GLU HG3 H 1.906 0.02 2 538 52 52 GLU CA C 60.194 0.4 1 539 52 52 GLU CB C 29.372 0.4 1 540 52 52 GLU CG C 36.480 0.4 1 541 52 52 GLU N N 119.697 0.4 1 542 53 53 LYS H H 8.060 0.02 1 543 53 53 LYS HA H 3.990 0.02 1 544 53 53 LYS HB2 H 1.828 0.02 2 545 53 53 LYS HB3 H 1.571 0.02 2 546 53 53 LYS HD2 H 1.560 0.02 2 547 53 53 LYS HD3 H 1.327 0.02 2 548 53 53 LYS HE2 H 2.860 0.02 2 549 53 53 LYS HE3 H 2.827 0.02 2 550 53 53 LYS HG2 H 1.478 0.02 2 551 53 53 LYS HG3 H 1.403 0.02 2 552 53 53 LYS CA C 59.250 0.4 1 553 53 53 LYS CB C 33.458 0.4 1 554 53 53 LYS CD C 29.131 0.4 1 555 53 53 LYS CE C 42.282 0.4 1 556 53 53 LYS CG C 26.460 0.4 1 557 53 53 LYS N N 118.723 0.4 1 558 54 54 MET H H 8.515 0.02 1 559 54 54 MET HA H 4.000 0.02 1 560 54 54 MET HB2 H 2.075 0.02 2 561 54 54 MET HB3 H 2.241 0.02 2 562 54 54 MET HE H 1.835 0.02 1 563 54 54 MET HG2 H 2.530 0.02 2 564 54 54 MET HG3 H 2.530 0.02 2 565 54 54 MET CA C 59.600 0.4 1 566 54 54 MET CB C 33.449 0.4 1 567 54 54 MET CE C 17.589 0.4 1 568 54 54 MET CG C 32.860 0.4 1 569 54 54 MET N N 122.377 0.4 1 570 55 55 VAL H H 8.537 0.02 1 571 55 55 VAL HA H 3.369 0.02 1 572 55 55 VAL HB H 2.297 0.02 1 573 55 55 VAL HG1 H 1.113 0.02 2 574 55 55 VAL HG2 H 0.906 0.02 2 575 55 55 VAL CA C 67.682 0.4 1 576 55 55 VAL CB C 31.292 0.4 1 577 55 55 VAL CG1 C 24.798 0.4 2 578 55 55 VAL CG2 C 21.845 0.4 2 579 55 55 VAL N N 119.577 0.4 1 580 56 56 SER H H 7.840 0.02 1 581 56 56 SER HA H 4.048 0.02 1 582 56 56 SER HB2 H 4.101 0.02 2 583 56 56 SER HB3 H 3.919 0.02 2 584 56 56 SER CA C 62.652 0.4 1 585 56 56 SER CB C 62.560 0.4 1 586 56 56 SER N N 117.478 0.4 1 587 57 57 LEU H H 8.133 0.02 1 588 57 57 LEU HA H 3.908 0.02 1 589 57 57 LEU HB2 H 1.976 0.02 2 590 57 57 LEU HB3 H 1.401 0.02 2 591 57 57 LEU HD1 H 0.857 0.02 2 592 57 57 LEU HD2 H 0.683 0.02 2 593 57 57 LEU HG H 1.333 0.02 1 594 57 57 LEU CA C 58.553 0.4 1 595 57 57 LEU CB C 41.799 0.4 1 596 57 57 LEU CD1 C 23.878 0.4 2 597 57 57 LEU CD2 C 25.847 0.4 2 598 57 57 LEU CG C 27.939 0.4 1 599 57 57 LEU N N 122.417 0.4 1 600 58 58 LEU H H 8.398 0.02 1 601 58 58 LEU HA H 3.760 0.02 1 602 58 58 LEU HB2 H 1.764 0.02 2 603 58 58 LEU HB3 H 1.243 0.02 2 604 58 58 LEU HD1 H 0.812 0.02 2 605 58 58 LEU HD2 H 0.567 0.02 2 606 58 58 LEU HG H 1.885 0.02 1 607 58 58 LEU CA C 58.279 0.4 1 608 58 58 LEU CB C 41.667 0.4 1 609 58 58 LEU CD1 C 26.626 0.4 2 610 58 58 LEU CD2 C 23.069 0.4 2 611 58 58 LEU CG C 27.670 0.4 1 612 58 58 LEU N N 116.153 0.4 1 613 59 59 SER H H 8.445 0.02 1 614 59 59 SER HA H 3.966 0.02 1 615 59 59 SER HB2 H 3.736 0.02 2 616 59 59 SER HB3 H 3.736 0.02 2 617 59 59 SER CA C 63.057 0.4 1 618 59 59 SER CB C 63.049 0.4 1 619 59 59 SER N N 114.131 0.4 1 620 60 60 VAL H H 8.182 0.02 1 621 60 60 VAL HA H 3.753 0.02 1 622 60 60 VAL HB H 2.127 0.02 1 623 60 60 VAL HG1 H 0.914 0.02 2 624 60 60 VAL HG2 H 0.798 0.02 2 625 60 60 VAL CA C 66.329 0.4 1 626 60 60 VAL CB C 31.205 0.4 1 627 60 60 VAL CG1 C 22.588 0.4 2 628 60 60 VAL CG2 C 21.428 0.4 2 629 60 60 VAL N N 123.583 0.4 1 630 61 61 LEU H H 7.398 0.02 1 631 61 61 LEU HA H 3.949 0.02 1 632 61 61 LEU HB2 H 1.103 0.02 2 633 61 61 LEU HB3 H 1.867 0.02 2 634 61 61 LEU HD1 H 0.486 0.02 2 635 61 61 LEU HD2 H 0.677 0.02 2 636 61 61 LEU HG H 1.844 0.02 1 637 61 61 LEU CA C 57.916 0.4 1 638 61 61 LEU CB C 41.990 0.4 1 639 61 61 LEU CD1 C 24.570 0.4 2 640 61 61 LEU CD2 C 22.509 0.4 2 641 61 61 LEU CG C 26.330 0.4 1 642 61 61 LEU N N 119.896 0.4 1 643 62 62 LEU H H 8.158 0.02 1 644 62 62 LEU HA H 3.891 0.02 1 645 62 62 LEU HB2 H 1.876 0.02 2 646 62 62 LEU HB3 H 1.268 0.02 2 647 62 62 LEU HD1 H 0.845 0.02 2 648 62 62 LEU HD2 H 0.678 0.02 2 649 62 62 LEU HG H 1.564 0.02 1 650 62 62 LEU CA C 57.941 0.4 1 651 62 62 LEU CB C 42.089 0.4 1 652 62 62 LEU CD1 C 26.127 0.4 2 653 62 62 LEU CD2 C 24.632 0.4 2 654 62 62 LEU CG C 27.688 0.4 1 655 62 62 LEU N N 119.396 0.4 1 656 63 63 SER H H 8.777 0.02 1 657 63 63 SER HA H 3.925 0.02 1 658 63 63 SER HB2 H 3.920 0.02 2 659 63 63 SER HB3 H 3.920 0.02 2 660 63 63 SER CA C 61.639 0.4 1 661 63 63 SER CB C 62.413 0.4 1 662 63 63 SER N N 117.288 0.4 1 663 64 64 MET H H 7.393 0.02 1 664 64 64 MET HA H 4.225 0.02 1 665 64 64 MET HB2 H 2.134 0.02 2 666 64 64 MET HB3 H 2.177 0.02 2 667 64 64 MET HE H 2.022 0.02 1 668 64 64 MET HG2 H 2.590 0.02 2 669 64 64 MET HG3 H 2.690 0.02 2 670 64 64 MET CA C 57.243 0.4 1 671 64 64 MET CB C 31.384 0.4 1 672 64 64 MET CE C 17.659 0.4 1 673 64 64 MET CG C 31.630 0.4 1 674 64 64 MET N N 120.245 0.4 1 675 65 65 GLN H H 7.415 0.02 1 676 65 65 GLN HA H 4.229 0.02 1 677 65 65 GLN HB2 H 2.451 0.02 2 678 65 65 GLN HB3 H 1.983 0.02 2 679 65 65 GLN HE21 H 6.920 0.02 2 680 65 65 GLN HE22 H 7.484 0.02 2 681 65 65 GLN HG2 H 2.579 0.02 2 682 65 65 GLN HG3 H 2.018 0.02 2 683 65 65 GLN CA C 54.997 0.4 1 684 65 65 GLN CB C 28.516 0.4 1 685 65 65 GLN CG C 33.712 0.4 1 686 65 65 GLN N N 115.671 0.4 1 687 65 65 GLN NE2 N 112.679 0.4 1 688 66 66 GLY H H 7.518 0.02 1 689 66 66 GLY HA2 H 3.638 0.02 2 690 66 66 GLY HA3 H 4.414 0.02 2 691 66 66 GLY CA C 44.524 0.4 1 692 66 66 GLY N N 104.283 0.4 1 693 67 67 ALA H H 7.603 0.02 1 694 67 67 ALA HA H 4.934 0.02 1 695 67 67 ALA HB H 1.076 0.02 1 696 67 67 ALA CA C 50.269 0.4 1 697 67 67 ALA CB C 16.779 0.4 1 698 67 67 ALA N N 123.785 0.4 1 699 68 68 VAL H H 7.631 0.02 1 700 68 68 VAL HA H 3.861 0.02 1 701 68 68 VAL HB H 2.009 0.02 1 702 68 68 VAL HG1 H 0.866 0.02 2 703 68 68 VAL HG2 H 0.840 0.02 2 704 68 68 VAL CA C 64.023 0.4 1 705 68 68 VAL CB C 31.899 0.4 1 706 68 68 VAL CG1 C 21.433 0.4 2 707 68 68 VAL CG2 C 20.176 0.4 2 708 68 68 VAL N N 121.190 0.4 1 709 69 69 ASP H H 8.385 0.02 1 710 69 69 ASP HA H 4.990 0.02 1 711 69 69 ASP HB2 H 2.837 0.02 2 712 69 69 ASP HB3 H 2.307 0.02 2 713 69 69 ASP CA C 55.270 0.4 1 714 69 69 ASP CB C 41.100 0.4 1 715 69 69 ASP N N 119.157 0.4 1 716 70 70 ILE H H 7.777 0.02 1 717 70 70 ILE HA H 3.898 0.02 1 718 70 70 ILE HB H 1.870 0.02 1 719 70 70 ILE HD1 H 0.724 0.02 1 720 70 70 ILE HG12 H 1.303 0.02 2 721 70 70 ILE HG13 H 1.303 0.02 2 722 70 70 ILE HG2 H 1.024 0.02 1 723 70 70 ILE CA C 61.131 0.4 1 724 70 70 ILE CB C 38.497 0.4 1 725 70 70 ILE CD1 C 14.700 0.4 1 726 70 70 ILE CG1 C 28.746 0.4 1 727 70 70 ILE CG2 C 19.982 0.4 1 728 70 70 ILE N N 120.017 0.4 1 729 71 71 ASN H H 8.121 0.02 1 730 71 71 ASN HA H 4.394 0.02 1 731 71 71 ASN HB2 H 2.724 0.02 2 732 71 71 ASN HB3 H 2.724 0.02 2 733 71 71 ASN HD21 H 7.600 0.02 2 734 71 71 ASN HD22 H 6.750 0.02 2 735 71 71 ASN CA C 56.872 0.4 1 736 71 71 ASN CB C 37.244 0.4 1 737 71 71 ASN N N 121.801 0.4 1 738 71 71 ASN ND2 N 112.491 0.4 1 739 72 72 ARG H H 7.687 0.02 1 740 72 72 ARG HA H 3.978 0.02 1 741 72 72 ARG HB2 H 1.800 0.02 2 742 72 72 ARG HB3 H 1.764 0.02 2 743 72 72 ARG HD2 H 3.156 0.02 2 744 72 72 ARG HD3 H 3.088 0.02 2 745 72 72 ARG HG2 H 1.520 0.02 2 746 72 72 ARG HG3 H 1.668 0.02 2 747 72 72 ARG CA C 58.709 0.4 1 748 72 72 ARG CB C 29.877 0.4 1 749 72 72 ARG CD C 43.456 0.4 1 750 72 72 ARG CG C 27.477 0.4 1 751 72 72 ARG N N 120.472 0.4 1 752 73 73 LEU H H 7.776 0.02 1 753 73 73 LEU HA H 3.895 0.02 1 754 73 73 LEU HB2 H 2.110 0.02 2 755 73 73 LEU HB3 H 1.234 0.02 2 756 73 73 LEU HD1 H 0.683 0.02 2 757 73 73 LEU HD2 H 0.757 0.02 2 758 73 73 LEU HG H 1.515 0.02 1 759 73 73 LEU CA C 58.038 0.4 1 760 73 73 LEU CB C 41.170 0.4 1 761 73 73 LEU CD1 C 25.847 0.4 2 762 73 73 LEU CD2 C 23.417 0.4 2 763 73 73 LEU CG C 27.354 0.4 1 764 73 73 LEU N N 120.304 0.4 1 765 74 74 CYS H H 7.976 0.02 1 766 74 74 CYS HA H 3.873 0.02 1 767 74 74 CYS HB2 H 3.061 0.02 2 768 74 74 CYS HB3 H 2.690 0.02 2 769 74 74 CYS CA C 64.609 0.4 1 770 74 74 CYS CB C 26.618 0.4 1 771 74 74 CYS N N 117.317 0.4 1 772 75 75 GLU H H 8.008 0.02 1 773 75 75 GLU HA H 3.831 0.02 1 774 75 75 GLU HB2 H 1.964 0.02 2 775 75 75 GLU HB3 H 1.964 0.02 2 776 75 75 GLU HG2 H 2.310 0.02 2 777 75 75 GLU HG3 H 2.130 0.02 2 778 75 75 GLU CA C 59.334 0.4 1 779 75 75 GLU CB C 29.744 0.4 1 780 75 75 GLU CG C 36.298 0.4 1 781 75 75 GLU N N 118.260 0.4 1 782 76 76 GLU H H 8.039 0.02 1 783 76 76 GLU HA H 3.926 0.02 1 784 76 76 GLU HB2 H 2.042 0.02 2 785 76 76 GLU HB3 H 2.193 0.02 2 786 76 76 GLU HG2 H 2.254 0.02 2 787 76 76 GLU HG3 H 2.114 0.02 2 788 76 76 GLU CA C 59.412 0.4 1 789 76 76 GLU CB C 30.018 0.4 1 790 76 76 GLU CG C 36.798 0.4 1 791 76 76 GLU N N 119.188 0.4 1 792 77 77 MET H H 8.018 0.02 1 793 77 77 MET HA H 3.905 0.02 1 794 77 77 MET HB2 H 2.103 0.02 2 795 77 77 MET HB3 H 1.786 0.02 2 796 77 77 MET HE H 1.815 0.02 1 797 77 77 MET HG2 H 2.198 0.02 2 798 77 77 MET HG3 H 2.908 0.02 2 799 77 77 MET CA C 59.334 0.4 1 800 77 77 MET CB C 33.762 0.4 1 801 77 77 MET CE C 16.921 0.4 1 802 77 77 MET CG C 32.140 0.4 1 803 77 77 MET N N 116.441 0.4 1 804 78 78 LEU H H 7.572 0.02 1 805 78 78 LEU HA H 3.950 0.02 1 806 78 78 LEU HB2 H 1.703 0.02 2 807 78 78 LEU HB3 H 1.370 0.02 2 808 78 78 LEU HD1 H 0.731 0.02 2 809 78 78 LEU HD2 H 0.465 0.02 2 810 78 78 LEU HG H 1.554 0.02 1 811 78 78 LEU CA C 56.248 0.4 1 812 78 78 LEU CB C 41.628 0.4 1 813 78 78 LEU CD1 C 25.346 0.4 2 814 78 78 LEU CD2 C 22.448 0.4 2 815 78 78 LEU CG C 26.870 0.4 1 816 78 78 LEU N N 116.542 0.4 1 817 79 79 ASP H H 8.005 0.02 1 818 79 79 ASP HA H 4.393 0.02 1 819 79 79 ASP HB2 H 2.600 0.02 2 820 79 79 ASP HB3 H 2.634 0.02 2 821 79 79 ASP CA C 56.325 0.4 1 822 79 79 ASP CB C 40.760 0.4 1 823 79 79 ASP N N 120.637 0.4 1 824 80 80 ASN H H 8.241 0.02 1 825 80 80 ASN HA H 4.514 0.02 1 826 80 80 ASN HB2 H 2.715 0.02 2 827 80 80 ASN HB3 H 2.715 0.02 2 828 80 80 ASN HD21 H 6.893 0.02 2 829 80 80 ASN HD22 H 7.552 0.02 2 830 80 80 ASN CA C 54.254 0.4 1 831 80 80 ASN CB C 38.648 0.4 1 832 80 80 ASN N N 117.418 0.4 1 833 80 80 ASN ND2 N 112.649 0.4 1 834 81 81 ARG H H 7.735 0.02 1 835 81 81 ARG HA H 4.104 0.02 1 836 81 81 ARG HB2 H 1.742 0.02 2 837 81 81 ARG HB3 H 1.689 0.02 2 838 81 81 ARG HD2 H 3.054 0.02 2 839 81 81 ARG HD3 H 2.871 0.02 2 840 81 81 ARG HG2 H 1.570 0.02 2 841 81 81 ARG HG3 H 1.617 0.02 2 842 81 81 ARG CA C 57.185 0.4 1 843 81 81 ARG CB C 30.140 0.4 1 844 81 81 ARG CD C 42.950 0.4 1 845 81 81 ARG CG C 26.831 0.4 1 846 81 81 ARG N N 119.147 0.4 1 847 82 82 ALA H H 7.959 0.02 1 848 82 82 ALA HA H 4.213 0.02 1 849 82 82 ALA HB H 1.357 0.02 1 850 82 82 ALA CA C 53.277 0.4 1 851 82 82 ALA CB C 18.966 0.4 1 852 82 82 ALA N N 122.884 0.4 1 853 83 83 THR H H 7.890 0.02 1 854 83 83 THR HA H 4.226 0.02 1 855 83 83 THR HB H 4.175 0.02 1 856 83 83 THR HG2 H 1.129 0.02 1 857 83 83 THR CA C 62.147 0.4 1 858 83 83 THR CB C 69.991 0.4 1 859 83 83 THR CG2 C 21.634 0.4 1 860 83 83 THR N N 111.769 0.4 1 861 84 84 LEU H H 7.938 0.02 1 862 84 84 LEU HA H 4.258 0.02 1 863 84 84 LEU HB2 H 1.514 0.02 2 864 84 84 LEU HB3 H 1.585 0.02 2 865 84 84 LEU HD1 H 0.795 0.02 2 866 84 84 LEU HD2 H 0.752 0.02 2 867 84 84 LEU HG H 1.569 0.02 1 868 84 84 LEU CA C 55.309 0.4 1 869 84 84 LEU CB C 42.206 0.4 1 870 84 84 LEU CD1 C 25.100 0.4 2 871 84 84 LEU CD2 C 23.323 0.4 2 872 84 84 LEU CG C 26.788 0.4 1 873 84 84 LEU N N 124.247 0.4 1 874 85 85 GLN H H 7.739 0.02 1 875 85 85 GLN HA H 4.046 0.02 1 876 85 85 GLN HB2 H 2.019 0.02 2 877 85 85 GLN HB3 H 1.817 0.02 2 878 85 85 GLN HE21 H 7.430 0.02 2 879 85 85 GLN HE22 H 6.720 0.02 2 880 85 85 GLN HG2 H 2.221 0.02 2 881 85 85 GLN HG3 H 2.221 0.02 2 882 85 85 GLN CA C 57.263 0.4 1 883 85 85 GLN CB C 30.342 0.4 1 884 85 85 GLN CG C 34.170 0.4 1 885 85 85 GLN N N 125.453 0.4 1 886 85 85 GLN NE2 N 112.438 0.4 1 stop_ save_