data_15762 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Protein yiiS from Shigella flexneri: Northeast Structural Genomics Consortium Target SfR90 ; _BMRB_accession_number 15762 _BMRB_flat_file_name bmr15762.str _Entry_type original _Submission_date 2008-05-08 _Accession_date 2008-05-08 _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 Mills Jeffrey L. . 2 Singarapu 'Kiran Kumar' . . 3 Eletski Alex . . 4 Sukumaran Dinesh K. . 5 Wang Dongyang . . 6 Jiang Mei . . 7 Ciccosanti Colleen . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Michael C. . 11 Swapna G.V.T . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano . . 15 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 563 "13C chemical shifts" 417 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-05-09 original author . stop_ _Original_release_date 2008-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR STRUCTURE OF PROTEIN YIIS FROM SHIGELLA FLEXNERI: NORTHEAST STRUCTURAL GENOMICS TARGET SFR90' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Jeffrey L. . 2 Singarapu 'Kiran Kumar' . . 3 Eletski Alex . . 4 Sukumaran Dinesh K. . 5 Wang Dongyang . . 6 Jiang Mei . . 7 Ciccosanti Colleen . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Michael C. . 11 Swapna 'G. V. T.' . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano . . 15 Szyperski Thomas . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SfR90 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SfR90 $SfR90 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_SfR90 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SfR90 _Molecular_mass 12030.683 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MAMKDVVDKCSTKGCAIDIG TVIDNDNCTSKFSRFFATRE EAESFMTKLKELAAAASSAD EGASVAYKIKDLEGQVELDA AFTFSCQAEMIIFELSLRSL ALEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 MET 4 LYS 5 ASP 6 VAL 7 VAL 8 ASP 9 LYS 10 CYS 11 SER 12 THR 13 LYS 14 GLY 15 CYS 16 ALA 17 ILE 18 ASP 19 ILE 20 GLY 21 THR 22 VAL 23 ILE 24 ASP 25 ASN 26 ASP 27 ASN 28 CYS 29 THR 30 SER 31 LYS 32 PHE 33 SER 34 ARG 35 PHE 36 PHE 37 ALA 38 THR 39 ARG 40 GLU 41 GLU 42 ALA 43 GLU 44 SER 45 PHE 46 MET 47 THR 48 LYS 49 LEU 50 LYS 51 GLU 52 LEU 53 ALA 54 ALA 55 ALA 56 ALA 57 SER 58 SER 59 ALA 60 ASP 61 GLU 62 GLY 63 ALA 64 SER 65 VAL 66 ALA 67 TYR 68 LYS 69 ILE 70 LYS 71 ASP 72 LEU 73 GLU 74 GLY 75 GLN 76 VAL 77 GLU 78 LEU 79 ASP 80 ALA 81 ALA 82 PHE 83 THR 84 PHE 85 SER 86 CYS 87 GLN 88 ALA 89 GLU 90 MET 91 ILE 92 ILE 93 PHE 94 GLU 95 LEU 96 SER 97 LEU 98 ARG 99 SER 100 LEU 101 ALA 102 LEU 103 GLU 104 HIS 105 HIS 106 HIS 107 HIS 108 HIS 109 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 2K3I "Solution Nmr Structure Of Protein Yiis From Shigella Flexneri. Northeast Structural Genomics Consortium Target Sfr90" 100.00 109 100.00 100.00 1.88e-71 DBJ BAB38270 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 90.83 99 100.00 100.00 4.49e-63 DBJ BAE77388 "conserved hypothetical protein [Escherichia coli str. K12 substr. W3110]" 90.83 99 98.99 98.99 2.21e-62 DBJ BAG79735 "conserved hypothetical protein [Escherichia coli SE11]" 90.83 99 100.00 100.00 4.49e-63 DBJ BAI27828 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 90.83 99 100.00 100.00 4.49e-63 DBJ BAI33302 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 90.83 99 100.00 100.00 4.49e-63 EMBL CAP78379 "UPF0381 protein yiiS [Escherichia coli LF82]" 90.83 99 100.00 100.00 4.49e-63 EMBL CAQ34273 "conserved protein [Escherichia coli BL21(DE3)]" 90.83 99 100.00 100.00 4.49e-63 EMBL CAR00898 "conserved hypothetical protein [Escherichia coli IAI1]" 90.83 99 100.00 100.00 4.49e-63 EMBL CAR05552 "conserved hypothetical protein [Escherichia coli S88]" 90.83 99 100.00 100.00 4.49e-63 EMBL CAR10594 "conserved hypothetical protein [Escherichia coli ED1a]" 90.83 99 100.00 100.00 4.49e-63 GB AAB03054 "ORF_o99 [Escherichia coli str. K-12 substr. MG1655]" 90.83 99 98.99 98.99 2.21e-62 GB AAC76904 "UPF0381 family protein [Escherichia coli str. K-12 substr. MG1655]" 90.83 99 98.99 98.99 2.21e-62 GB AAG59115 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 90.83 99 100.00 100.00 4.49e-63 GB AAN45433 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 90.83 99 100.00 100.00 4.49e-63 GB AAN83302 "Hypothetical protein yiiS [Escherichia coli CFT073]" 90.83 99 100.00 100.00 4.49e-63 REF NP_312874 "hypothetical protein ECs4847 [Escherichia coli O157:H7 str. Sakai]" 90.83 99 100.00 100.00 4.49e-63 REF NP_418357 "UPF0381 family protein [Escherichia coli str. K-12 substr. MG1655]" 90.83 99 98.99 98.99 2.21e-62 REF NP_709726 "hypothetical protein SF4000 [Shigella flexneri 2a str. 301]" 90.83 99 100.00 100.00 4.49e-63 REF WP_000655983 "hypothetical protein [Escherichia coli]" 90.83 99 98.99 98.99 3.68e-62 REF WP_000655984 "hypothetical protein [Shigella boydii]" 90.83 99 98.99 98.99 5.57e-62 SP P32162 "RecName: Full=UPF0381 protein YiiS" 90.83 99 98.99 98.99 2.21e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SfR90 'Shigella flexneri' 623 Bacteria . Shigella flexneri 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 $SfR90 'recombinant technology' . Escherichia coli . pET21 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 $SfR90 1.1 mM '[U-100% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SfR90 1.02 mM '[U-5% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_4,3_D_GFT_HNNACBCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3 D GFT HNNACBCA' _Sample_label $sample_1 save_ save_4,3_D_GFT_CABCACONHN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3 D GFT CABCACONHN' _Sample_label $sample_1 save_ save_4,3D_HABCABCONHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D HABCABCONHN' _Sample_label $sample_1 save_ save_4,3D_GFT_HCCH_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HCCH COSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_SimNOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D SimNOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . 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 . 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 . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D SimNOESY' 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 SfR90 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.530 0.020 1 2 1 1 MET HB2 H 2.951 0.020 2 3 1 1 MET HB3 H 2.927 0.020 2 4 1 1 MET C C 174.152 0.400 1 5 1 1 MET CA C 58.121 0.400 1 6 1 1 MET CB C 28.222 0.400 1 7 2 2 ALA H H 8.447 0.020 1 8 2 2 ALA HA H 4.371 0.020 1 9 2 2 ALA HB H 1.400 0.020 1 10 2 2 ALA C C 177.412 0.400 1 11 2 2 ALA CA C 52.521 0.400 1 12 2 2 ALA CB C 19.162 0.400 1 13 2 2 ALA N N 126.662 0.400 1 14 3 3 MET H H 8.054 0.020 1 15 3 3 MET HA H 4.390 0.020 1 16 3 3 MET CA C 56.160 0.400 1 17 3 3 MET N N 119.443 0.400 1 18 4 4 LYS HA H 4.792 0.020 1 19 4 4 LYS HB2 H 1.783 0.020 2 20 4 4 LYS HB3 H 1.857 0.020 2 21 4 4 LYS HD2 H 1.610 0.020 2 22 4 4 LYS HD3 H 1.610 0.020 2 23 4 4 LYS HG2 H 1.403 0.020 2 24 4 4 LYS HG3 H 1.405 0.020 2 25 4 4 LYS C C 175.663 0.400 1 26 4 4 LYS CA C 56.391 0.400 1 27 4 4 LYS CB C 33.608 0.400 1 28 5 5 ASP H H 8.478 0.020 1 29 5 5 ASP HA H 4.596 0.020 1 30 5 5 ASP HB2 H 2.696 0.020 2 31 5 5 ASP HB3 H 2.598 0.020 2 32 5 5 ASP C C 175.901 0.400 1 33 5 5 ASP CA C 54.373 0.400 1 34 5 5 ASP CB C 41.125 0.400 1 35 5 5 ASP N N 122.206 0.400 1 36 6 6 VAL H H 8.154 0.020 1 37 6 6 VAL HA H 4.141 0.020 1 38 6 6 VAL HB H 2.070 0.020 1 39 6 6 VAL HG1 H 0.940 0.020 2 40 6 6 VAL HG2 H 0.931 0.020 2 41 6 6 VAL C C 176.095 0.400 1 42 6 6 VAL CA C 62.172 0.400 1 43 6 6 VAL CB C 32.702 0.400 1 44 6 6 VAL CG1 C 20.416 0.400 1 45 6 6 VAL CG2 C 20.631 0.400 1 46 6 6 VAL N N 120.253 0.400 1 47 7 7 VAL H H 8.205 0.020 1 48 7 7 VAL HA H 4.131 0.020 1 49 7 7 VAL HB H 2.076 0.020 1 50 7 7 VAL HG1 H 0.937 0.020 2 51 7 7 VAL HG2 H 0.925 0.020 2 52 7 7 VAL C C 175.685 0.400 1 53 7 7 VAL CA C 62.181 0.400 1 54 7 7 VAL CB C 32.612 0.400 1 55 7 7 VAL CG1 C 20.499 0.400 1 56 7 7 VAL CG2 C 20.714 0.400 1 57 7 7 VAL N N 123.806 0.400 1 58 8 8 ASP H H 8.399 0.020 1 59 8 8 ASP HA H 4.613 0.020 1 60 8 8 ASP HB2 H 1.880 0.020 2 61 8 8 ASP HB3 H 1.871 0.020 2 62 8 8 ASP C C 175.685 0.400 1 63 8 8 ASP CA C 54.051 0.400 1 64 8 8 ASP CB C 38.815 0.400 1 65 8 8 ASP N N 122.257 0.400 1 66 9 9 LYS H H 8.384 0.020 1 67 9 9 LYS HA H 4.324 0.020 1 68 9 9 LYS HB2 H 1.894 0.020 2 69 9 9 LYS HB3 H 1.789 0.020 2 70 9 9 LYS HE2 H 2.930 0.020 2 71 9 9 LYS HE3 H 2.930 0.020 2 72 9 9 LYS HG2 H 1.460 0.020 2 73 9 9 LYS HG3 H 1.460 0.020 2 74 9 9 LYS C C 175.901 0.400 1 75 9 9 LYS CA C 56.045 0.400 1 76 9 9 LYS CB C 32.855 0.400 1 77 9 9 LYS CE C 41.780 0.400 1 78 9 9 LYS CG C 24.460 0.400 1 79 9 9 LYS N N 124.852 0.400 1 80 10 10 CYS H H 8.466 0.020 1 81 10 10 CYS HA H 4.503 0.020 1 82 10 10 CYS HB2 H 2.989 0.020 2 83 10 10 CYS HB3 H 2.965 0.020 2 84 10 10 CYS C C 174.908 0.400 1 85 10 10 CYS CA C 58.872 0.400 1 86 10 10 CYS CB C 27.722 0.400 1 87 10 10 CYS N N 119.417 0.400 1 88 11 11 SER H H 8.397 0.020 1 89 11 11 SER HA H 4.514 0.020 1 90 11 11 SER HB2 H 3.953 0.020 2 91 11 11 SER HB3 H 3.904 0.020 2 92 11 11 SER C C 174.929 0.400 1 93 11 11 SER CA C 58.523 0.400 1 94 11 11 SER CB C 63.743 0.400 1 95 11 11 SER N N 117.982 0.400 1 96 12 12 THR H H 8.201 0.020 1 97 12 12 THR HA H 4.380 0.020 1 98 12 12 THR HB H 4.293 0.020 1 99 12 12 THR HG2 H 1.210 0.020 1 100 12 12 THR C C 174.605 0.400 1 101 12 12 THR CA C 61.877 0.400 1 102 12 12 THR CB C 69.558 0.400 1 103 12 12 THR CG2 C 21.294 0.400 1 104 12 12 THR N N 115.629 0.400 1 105 13 13 LYS H H 8.302 0.020 1 106 13 13 LYS HA H 4.336 0.020 1 107 13 13 LYS HB2 H 1.873 0.020 2 108 13 13 LYS HB3 H 1.798 0.020 2 109 13 13 LYS HE2 H 2.930 0.020 2 110 13 13 LYS HE3 H 2.930 0.020 2 111 13 13 LYS HG2 H 1.460 0.020 2 112 13 13 LYS HG3 H 1.441 0.020 2 113 13 13 LYS C C 177.023 0.400 1 114 13 13 LYS CA C 56.515 0.400 1 115 13 13 LYS CB C 32.884 0.400 1 116 13 13 LYS CE C 41.780 0.400 1 117 13 13 LYS CG C 24.910 0.400 1 118 13 13 LYS N N 123.371 0.400 1 119 14 14 GLY H H 8.453 0.020 1 120 14 14 GLY HA2 H 4.000 0.020 2 121 14 14 GLY HA3 H 3.973 0.020 2 122 14 14 GLY C C 173.936 0.400 1 123 14 14 GLY CA C 45.204 0.400 1 124 14 14 GLY N N 110.130 0.400 1 125 15 15 CYS H H 8.204 0.020 1 126 15 15 CYS HA H 4.793 0.020 1 127 15 15 CYS HB2 H 2.920 0.020 2 128 15 15 CYS HB3 H 2.947 0.020 2 129 15 15 CYS CA C 57.430 0.400 1 130 15 15 CYS CB C 28.108 0.400 1 131 15 15 CYS N N 118.713 0.400 1 132 17 17 ILE H H 8.050 0.020 1 133 17 17 ILE HA H 4.169 0.020 1 134 17 17 ILE HB H 1.840 0.020 1 135 17 17 ILE HD1 H 0.895 0.020 1 136 17 17 ILE HG12 H 1.459 0.020 2 137 17 17 ILE HG13 H 1.166 0.020 2 138 17 17 ILE HG2 H 0.875 0.020 1 139 17 17 ILE C C 175.620 0.400 1 140 17 17 ILE CA C 60.919 0.400 1 141 17 17 ILE CB C 38.944 0.400 1 142 17 17 ILE CD1 C 13.410 0.400 1 143 17 17 ILE CG1 C 27.650 0.400 1 144 17 17 ILE CG2 C 17.360 0.400 1 145 17 17 ILE N N 119.278 0.400 1 146 18 18 ASP H H 8.380 0.020 1 147 18 18 ASP HA H 4.659 0.020 1 148 18 18 ASP HB2 H 2.729 0.020 2 149 18 18 ASP HB3 H 2.606 0.020 2 150 18 18 ASP C C 176.289 0.400 1 151 18 18 ASP CA C 53.883 0.400 1 152 18 18 ASP CB C 41.197 0.400 1 153 18 18 ASP N N 124.364 0.400 1 154 19 19 ILE H H 8.155 0.020 1 155 19 19 ILE HA H 4.194 0.020 1 156 19 19 ILE HB H 1.939 0.020 1 157 19 19 ILE HD1 H 0.855 0.020 1 158 19 19 ILE HG12 H 1.465 0.020 2 159 19 19 ILE HG13 H 1.215 0.020 2 160 19 19 ILE HG2 H 0.929 0.020 1 161 19 19 ILE C C 176.721 0.400 1 162 19 19 ILE CA C 61.570 0.400 1 163 19 19 ILE CB C 38.565 0.400 1 164 19 19 ILE CD1 C 13.014 0.400 1 165 19 19 ILE CG1 C 27.131 0.400 1 166 19 19 ILE CG2 C 17.360 0.400 1 167 19 19 ILE N N 121.241 0.400 1 168 20 20 GLY H H 8.503 0.020 1 169 20 20 GLY HA2 H 4.000 0.020 2 170 20 20 GLY HA3 H 3.969 0.020 2 171 20 20 GLY C C 174.238 0.400 1 172 20 20 GLY CA C 45.439 0.400 1 173 20 20 GLY N N 111.571 0.400 1 174 21 21 THR H H 7.978 0.020 1 175 21 21 THR HA H 4.374 0.020 1 176 21 21 THR HB H 4.163 0.020 1 177 21 21 THR HG2 H 1.185 0.020 1 178 21 21 THR C C 174.389 0.400 1 179 21 21 THR CA C 62.075 0.400 1 180 21 21 THR CB C 69.810 0.400 1 181 21 21 THR CG2 C 21.206 0.400 1 182 21 21 THR N N 114.418 0.400 1 183 22 22 VAL H H 8.248 0.020 1 184 22 22 VAL HA H 4.150 0.020 1 185 22 22 VAL HB H 2.066 0.020 1 186 22 22 VAL HG1 H 0.943 0.020 2 187 22 22 VAL HG2 H 0.929 0.020 2 188 22 22 VAL C C 175.836 0.400 1 189 22 22 VAL CA C 62.379 0.400 1 190 22 22 VAL CB C 32.651 0.400 1 191 22 22 VAL CG1 C 20.499 0.400 1 192 22 22 VAL CG2 C 20.714 0.400 1 193 22 22 VAL N N 123.899 0.400 1 194 23 23 ILE H H 8.297 0.020 1 195 23 23 ILE HA H 4.610 0.020 1 196 23 23 ILE HB H 1.865 0.020 1 197 23 23 ILE HD1 H 0.700 0.020 1 198 23 23 ILE HG12 H 1.472 0.020 2 199 23 23 ILE HG13 H 1.457 0.020 2 200 23 23 ILE HG2 H 0.897 0.020 1 201 23 23 ILE C C 176.311 0.400 1 202 23 23 ILE CA C 54.077 0.400 1 203 23 23 ILE CB C 41.290 0.400 1 204 23 23 ILE CD1 C 13.410 0.400 1 205 23 23 ILE CG1 C 27.650 0.400 1 206 23 23 ILE CG2 C 17.360 0.400 1 207 23 23 ILE N N 125.102 0.400 1 208 24 24 ASP H H 8.419 0.020 1 209 24 24 ASP HA H 4.312 0.020 1 210 24 24 ASP HB2 H 2.747 0.020 2 211 24 24 ASP HB3 H 2.616 0.020 2 212 24 24 ASP C C 176.721 0.400 1 213 24 24 ASP CA C 56.502 0.400 1 214 24 24 ASP CB C 41.169 0.400 1 215 24 24 ASP N N 124.624 0.400 1 216 25 25 ASN H H 8.468 0.020 1 217 25 25 ASN HA H 4.639 0.020 1 218 25 25 ASN HB2 H 2.882 0.020 2 219 25 25 ASN HB3 H 2.785 0.020 2 220 25 25 ASN HD21 H 7.647 0.020 2 221 25 25 ASN HD22 H 6.904 0.020 2 222 25 25 ASN C C 175.167 0.400 1 223 25 25 ASN CA C 53.420 0.400 1 224 25 25 ASN CB C 39.023 0.400 1 225 25 25 ASN N N 119.417 0.400 1 226 25 25 ASN ND2 N 112.788 0.400 1 227 26 26 ASP H H 8.487 0.020 1 228 26 26 ASP HA H 4.657 0.020 1 229 26 26 ASP HB2 H 2.766 0.020 2 230 26 26 ASP HB3 H 2.720 0.020 2 231 26 26 ASP C C 176.246 0.400 1 232 26 26 ASP CA C 54.701 0.400 1 233 26 26 ASP CB C 41.055 0.400 1 234 26 26 ASP N N 120.597 0.400 1 235 27 27 ASN H H 8.265 0.020 1 236 27 27 ASN HA H 4.705 0.020 1 237 27 27 ASN HB2 H 2.904 0.020 2 238 27 27 ASN HB3 H 2.891 0.020 2 239 27 27 ASN HD21 H 7.697 0.020 1 240 27 27 ASN HD22 H 7.014 0.020 1 241 27 27 ASN C C 174.972 0.400 1 242 27 27 ASN CA C 54.093 0.400 1 243 27 27 ASN CB C 38.611 0.400 1 244 27 27 ASN N N 118.312 0.400 1 245 27 27 ASN ND2 N 113.261 0.400 1 246 28 28 CYS H H 8.366 0.020 1 247 28 28 CYS HA H 4.803 0.020 1 248 28 28 CYS HB2 H 3.161 0.020 2 249 28 28 CYS HB3 H 2.933 0.020 2 250 28 28 CYS C C 173.806 0.400 1 251 28 28 CYS CA C 58.788 0.400 1 252 28 28 CYS CB C 28.863 0.400 1 253 28 28 CYS N N 117.180 0.400 1 254 29 29 THR H H 7.958 0.020 1 255 29 29 THR HA H 5.573 0.020 1 256 29 29 THR HB H 4.003 0.020 1 257 29 29 THR HG2 H 1.079 0.020 1 258 29 29 THR C C 173.590 0.400 1 259 29 29 THR CA C 61.661 0.400 1 260 29 29 THR CB C 71.065 0.400 1 261 29 29 THR CG2 C 21.042 0.400 1 262 29 29 THR N N 117.567 0.400 1 263 30 30 SER H H 9.569 0.020 1 264 30 30 SER HA H 4.941 0.020 1 265 30 30 SER HB2 H 4.234 0.020 1 266 30 30 SER HB3 H 4.117 0.020 1 267 30 30 SER C C 174.325 0.400 1 268 30 30 SER CA C 57.813 0.400 1 269 30 30 SER CB C 65.394 0.400 1 270 30 30 SER N N 124.142 0.400 1 271 31 31 LYS H H 9.003 0.020 1 272 31 31 LYS HA H 5.444 0.020 1 273 31 31 LYS HB2 H 1.791 0.020 2 274 31 31 LYS HB3 H 1.962 0.020 2 275 31 31 LYS HD2 H 1.727 0.020 2 276 31 31 LYS HD3 H 1.714 0.020 2 277 31 31 LYS HE2 H 2.929 0.020 2 278 31 31 LYS HE3 H 2.948 0.020 2 279 31 31 LYS HG2 H 1.534 0.020 2 280 31 31 LYS HG3 H 1.405 0.020 2 281 31 31 LYS C C 175.706 0.400 1 282 31 31 LYS CA C 55.375 0.400 1 283 31 31 LYS CB C 34.726 0.400 1 284 31 31 LYS CD C 28.780 0.400 1 285 31 31 LYS CE C 41.780 0.400 1 286 31 31 LYS CG C 25.289 0.400 1 287 31 31 LYS N N 127.147 0.400 1 288 32 32 PHE H H 9.097 0.020 1 289 32 32 PHE HA H 5.011 0.020 1 290 32 32 PHE HB2 H 3.244 0.020 2 291 32 32 PHE HB3 H 3.124 0.020 2 292 32 32 PHE HD1 H 7.227 0.020 1 293 32 32 PHE HD2 H 7.227 0.020 1 294 32 32 PHE HE1 H 7.097 0.020 1 295 32 32 PHE HE2 H 7.097 0.020 1 296 32 32 PHE HZ H 7.312 0.020 1 297 32 32 PHE C C 173.353 0.400 1 298 32 32 PHE CA C 57.346 0.400 1 299 32 32 PHE CB C 43.442 0.400 1 300 32 32 PHE CD1 C 131.380 0.400 1 301 32 32 PHE CE1 C 130.763 0.400 1 302 32 32 PHE CZ C 130.950 0.400 1 303 32 32 PHE N N 122.836 0.400 1 304 33 33 SER H H 7.987 0.020 1 305 33 33 SER HA H 5.728 0.020 1 306 33 33 SER HB2 H 3.662 0.020 2 307 33 33 SER HB3 H 3.651 0.020 2 308 33 33 SER C C 173.388 0.400 1 309 33 33 SER CA C 56.255 0.400 1 310 33 33 SER CB C 65.451 0.400 1 311 33 33 SER N N 120.375 0.400 1 312 34 34 ARG H H 8.460 0.020 1 313 34 34 ARG HA H 4.201 0.020 1 314 34 34 ARG HB2 H 1.648 0.020 2 315 34 34 ARG HB3 H 1.377 0.020 2 316 34 34 ARG HD2 H 2.793 0.020 2 317 34 34 ARG HD3 H 2.657 0.020 2 318 34 34 ARG HG2 H 1.223 0.020 2 319 34 34 ARG HG3 H 1.113 0.020 2 320 34 34 ARG C C 173.115 0.400 1 321 34 34 ARG CA C 55.219 0.400 1 322 34 34 ARG CB C 34.648 0.400 1 323 34 34 ARG CD C 43.100 0.400 1 324 34 34 ARG CG C 26.428 0.400 1 325 34 34 ARG N N 122.781 0.400 1 326 35 35 PHE H H 8.177 0.020 1 327 35 35 PHE HA H 5.584 0.020 1 328 35 35 PHE HB2 H 2.720 0.020 2 329 35 35 PHE HB3 H 3.043 0.020 2 330 35 35 PHE HD1 H 7.105 0.020 1 331 35 35 PHE HD2 H 7.105 0.020 1 332 35 35 PHE HE1 H 7.237 0.020 1 333 35 35 PHE HE2 H 7.237 0.020 1 334 35 35 PHE HZ H 7.217 0.020 1 335 35 35 PHE C C 175.383 0.400 1 336 35 35 PHE CA C 56.724 0.400 1 337 35 35 PHE CB C 40.381 0.400 1 338 35 35 PHE CD1 C 131.085 0.400 1 339 35 35 PHE CE1 C 131.691 0.400 1 340 35 35 PHE CZ C 129.110 0.400 1 341 35 35 PHE N N 121.785 0.400 1 342 36 36 PHE H H 9.074 0.020 1 343 36 36 PHE HA H 4.795 0.020 1 344 36 36 PHE HB2 H 2.542 0.020 2 345 36 36 PHE HB3 H 3.341 0.020 2 346 36 36 PHE HD1 H 7.173 0.020 1 347 36 36 PHE HD2 H 7.173 0.020 1 348 36 36 PHE HE1 H 7.003 0.020 1 349 36 36 PHE HE2 H 7.003 0.020 1 350 36 36 PHE HZ H 6.097 0.020 1 351 36 36 PHE C C 174.778 0.400 1 352 36 36 PHE CA C 56.506 0.400 1 353 36 36 PHE CB C 44.442 0.400 1 354 36 36 PHE CD1 C 131.695 0.400 1 355 36 36 PHE CE1 C 130.301 0.400 1 356 36 36 PHE CZ C 127.803 0.400 1 357 36 36 PHE N N 117.196 0.400 1 358 37 37 ALA H H 9.250 0.020 1 359 37 37 ALA HA H 4.456 0.020 1 360 37 37 ALA HB H 1.710 0.020 1 361 37 37 ALA C C 178.664 0.400 1 362 37 37 ALA CA C 55.219 0.400 1 363 37 37 ALA CB C 19.421 0.400 1 364 37 37 ALA N N 121.954 0.400 1 365 38 38 THR H H 7.133 0.020 1 366 38 38 THR HA H 4.802 0.020 1 367 38 38 THR HB H 4.676 0.020 1 368 38 38 THR HG2 H 1.268 0.020 1 369 38 38 THR C C 174.411 0.400 1 370 38 38 THR CA C 58.348 0.400 1 371 38 38 THR CB C 73.865 0.400 1 372 38 38 THR CG2 C 21.291 0.400 1 373 38 38 THR N N 100.389 0.400 1 374 39 39 ARG H H 9.324 0.020 1 375 39 39 ARG HA H 3.824 0.020 1 376 39 39 ARG HB2 H 1.959 0.020 2 377 39 39 ARG HB3 H 1.892 0.020 2 378 39 39 ARG HD2 H 3.333 0.020 2 379 39 39 ARG HD3 H 3.321 0.020 2 380 39 39 ARG HE H 7.887 0.020 1 381 39 39 ARG HG2 H 1.657 0.020 2 382 39 39 ARG HG3 H 1.625 0.020 2 383 39 39 ARG C C 177.434 0.400 1 384 39 39 ARG CA C 59.940 0.400 1 385 39 39 ARG CB C 30.213 0.400 1 386 39 39 ARG CD C 42.907 0.400 1 387 39 39 ARG CG C 28.476 0.400 1 388 39 39 ARG N N 122.865 0.400 1 389 39 39 ARG NE N 84.11 0.400 1 390 40 40 GLU H H 9.055 0.020 1 391 40 40 GLU HA H 3.974 0.020 1 392 40 40 GLU HB2 H 2.117 0.020 1 393 40 40 GLU HB3 H 1.952 0.020 1 394 40 40 GLU HG2 H 2.457 0.020 2 395 40 40 GLU HG3 H 2.294 0.020 2 396 40 40 GLU C C 179.571 0.400 1 397 40 40 GLU CA C 60.459 0.400 1 398 40 40 GLU CB C 28.552 0.400 1 399 40 40 GLU CG C 36.880 0.400 1 400 40 40 GLU N N 118.491 0.400 1 401 41 41 GLU H H 7.811 0.020 1 402 41 41 GLU HA H 3.995 0.020 1 403 41 41 GLU HB2 H 2.234 0.020 2 404 41 41 GLU HB3 H 2.208 0.020 2 405 41 41 GLU HG2 H 2.454 0.020 2 406 41 41 GLU HG3 H 2.363 0.020 2 407 41 41 GLU C C 178.859 0.400 1 408 41 41 GLU CA C 59.110 0.400 1 409 41 41 GLU CB C 30.463 0.400 1 410 41 41 GLU CG C 37.177 0.400 1 411 41 41 GLU N N 119.891 0.400 1 412 42 42 ALA H H 7.337 0.020 1 413 42 42 ALA HA H 2.533 0.020 1 414 42 42 ALA HB H 1.226 0.020 1 415 42 42 ALA C C 178.729 0.400 1 416 42 42 ALA CA C 54.233 0.400 1 417 42 42 ALA CB C 19.109 0.400 1 418 42 42 ALA N N 122.745 0.400 1 419 43 43 GLU H H 8.597 0.020 1 420 43 43 GLU HA H 4.007 0.020 1 421 43 43 GLU HB2 H 2.018 0.020 2 422 43 43 GLU HB3 H 1.992 0.020 2 423 43 43 GLU HG2 H 2.338 0.020 2 424 43 43 GLU HG3 H 2.286 0.020 2 425 43 43 GLU C C 179.874 0.400 1 426 43 43 GLU CA C 58.799 0.400 1 427 43 43 GLU CB C 29.087 0.400 1 428 43 43 GLU CG C 35.196 0.400 1 429 43 43 GLU N N 117.502 0.400 1 430 44 44 SER H H 8.108 0.020 1 431 44 44 SER HA H 4.220 0.020 1 432 44 44 SER HB2 H 4.012 0.020 2 433 44 44 SER HB3 H 3.946 0.020 2 434 44 44 SER C C 177.175 0.400 1 435 44 44 SER CA C 61.445 0.400 1 436 44 44 SER CB C 62.464 0.400 1 437 44 44 SER N N 115.611 0.400 1 438 45 45 PHE H H 7.942 0.020 1 439 45 45 PHE HA H 4.114 0.020 1 440 45 45 PHE HB2 H 3.017 0.020 2 441 45 45 PHE HB3 H 2.778 0.020 2 442 45 45 PHE HD1 H 7.179 0.020 1 443 45 45 PHE HD2 H 7.179 0.020 1 444 45 45 PHE HE1 H 7.151 0.020 1 445 45 45 PHE HE2 H 7.151 0.020 1 446 45 45 PHE C C 177.606 0.400 1 447 45 45 PHE CA C 61.601 0.400 1 448 45 45 PHE CB C 40.118 0.400 1 449 45 45 PHE CD1 C 131.638 0.400 1 450 45 45 PHE CE1 C 130.480 0.400 1 451 45 45 PHE N N 124.364 0.400 1 452 46 46 MET H H 8.299 0.020 1 453 46 46 MET HA H 4.416 0.020 1 454 46 46 MET HB2 H 1.896 0.020 2 455 46 46 MET HB3 H 1.865 0.020 2 456 46 46 MET HE H 1.407 0.020 1 457 46 46 MET HG2 H 1.755 0.020 2 458 46 46 MET HG3 H 1.670 0.020 2 459 46 46 MET C C 178.470 0.400 1 460 46 46 MET CA C 56.153 0.400 1 461 46 46 MET CB C 29.590 0.400 1 462 46 46 MET CE C 17.170 0.400 1 463 46 46 MET CG C 31.753 0.400 1 464 46 46 MET N N 117.643 0.400 1 465 47 47 THR H H 8.197 0.020 1 466 47 47 THR HA H 3.762 0.020 1 467 47 47 THR HB H 4.359 0.020 1 468 47 47 THR HG2 H 1.242 0.020 1 469 47 47 THR C C 176.311 0.400 1 470 47 47 THR CA C 67.356 0.400 1 471 47 47 THR CB C 68.367 0.400 1 472 47 47 THR CG2 C 21.440 0.400 1 473 47 47 THR N N 117.050 0.400 1 474 48 48 LYS H H 7.179 0.020 1 475 48 48 LYS HA H 4.091 0.020 1 476 48 48 LYS HB2 H 1.753 0.020 2 477 48 48 LYS HB3 H 1.703 0.020 2 478 48 48 LYS HD2 H 1.586 0.020 2 479 48 48 LYS HD3 H 1.598 0.020 2 480 48 48 LYS HE2 H 2.877 0.020 2 481 48 48 LYS HE3 H 2.821 0.020 2 482 48 48 LYS HG2 H 1.350 0.020 2 483 48 48 LYS HG3 H 1.337 0.020 2 484 48 48 LYS C C 179.139 0.400 1 485 48 48 LYS CA C 58.384 0.400 1 486 48 48 LYS CB C 30.809 0.400 1 487 48 48 LYS CD C 28.245 0.400 1 488 48 48 LYS CE C 41.780 0.400 1 489 48 48 LYS CG C 24.241 0.400 1 490 48 48 LYS N N 121.757 0.400 1 491 49 49 LEU H H 8.140 0.020 1 492 49 49 LEU HA H 3.792 0.020 1 493 49 49 LEU HB2 H 2.145 0.020 1 494 49 49 LEU HB3 H 1.414 0.020 1 495 49 49 LEU HD1 H 0.625 0.020 1 496 49 49 LEU HD2 H 0.261 0.020 1 497 49 49 LEU HG H 1.332 0.020 1 498 49 49 LEU C C 179.593 0.400 1 499 49 49 LEU CA C 58.073 0.400 1 500 49 49 LEU CB C 41.471 0.400 1 501 49 49 LEU CD1 C 25.443 0.400 1 502 49 49 LEU CD2 C 23.285 0.400 1 503 49 49 LEU CG C 25.878 0.400 1 504 49 49 LEU N N 119.215 0.400 1 505 50 50 LYS H H 8.790 0.020 1 506 50 50 LYS HA H 3.948 0.020 1 507 50 50 LYS HB2 H 2.044 0.020 2 508 50 50 LYS HB3 H 1.993 0.020 2 509 50 50 LYS HD2 H 1.760 0.020 2 510 50 50 LYS HD3 H 1.741 0.020 2 511 50 50 LYS HE2 H 2.893 0.020 2 512 50 50 LYS HE3 H 2.904 0.020 2 513 50 50 LYS HG2 H 1.407 0.020 2 514 50 50 LYS HG3 H 1.392 0.020 2 515 50 50 LYS C C 179.701 0.400 1 516 50 50 LYS CA C 60.718 0.400 1 517 50 50 LYS CB C 32.418 0.400 1 518 50 50 LYS CD C 26.964 0.400 1 519 50 50 LYS CE C 41.780 0.400 1 520 50 50 LYS CG C 27.130 0.400 1 521 50 50 LYS N N 118.564 0.400 1 522 51 51 GLU H H 7.655 0.020 1 523 51 51 GLU HA H 4.140 0.020 1 524 51 51 GLU HB2 H 2.296 0.020 2 525 51 51 GLU HB3 H 2.161 0.020 2 526 51 51 GLU HG2 H 2.533 0.020 2 527 51 51 GLU HG3 H 2.220 0.020 2 528 51 51 GLU C C 179.982 0.400 1 529 51 51 GLU CA C 59.318 0.400 1 530 51 51 GLU CB C 29.123 0.400 1 531 51 51 GLU CG C 36.010 0.400 1 532 51 51 GLU N N 120.362 0.400 1 533 52 52 LEU H H 8.028 0.020 1 534 52 52 LEU HA H 4.188 0.020 1 535 52 52 LEU HB2 H 1.998 0.020 1 536 52 52 LEU HB3 H 1.508 0.020 1 537 52 52 LEU HD1 H 0.754 0.020 1 538 52 52 LEU HD2 H 0.626 0.020 1 539 52 52 LEU HG H 1.807 0.020 1 540 52 52 LEU C C 180.521 0.400 1 541 52 52 LEU CA C 57.553 0.400 1 542 52 52 LEU CB C 41.081 0.400 1 543 52 52 LEU CD1 C 24.730 0.400 1 544 52 52 LEU CD2 C 25.073 0.400 1 545 52 52 LEU CG C 26.770 0.400 1 546 52 52 LEU N N 120.836 0.400 1 547 53 53 ALA H H 8.992 0.020 1 548 53 53 ALA HA H 4.078 0.020 1 549 53 53 ALA HB H 1.201 0.020 1 550 53 53 ALA C C 179.247 0.400 1 551 53 53 ALA CA C 55.375 0.400 1 552 53 53 ALA CB C 17.397 0.400 1 553 53 53 ALA N N 124.337 0.400 1 554 54 54 ALA H H 8.063 0.020 1 555 54 54 ALA HA H 4.198 0.020 1 556 54 54 ALA HB H 1.555 0.020 1 557 54 54 ALA C C 180.111 0.400 1 558 54 54 ALA CA C 54.545 0.400 1 559 54 54 ALA CB C 17.760 0.400 1 560 54 54 ALA N N 120.790 0.400 1 561 55 55 ALA H H 7.771 0.020 1 562 55 55 ALA HA H 4.225 0.020 1 563 55 55 ALA HB H 1.524 0.020 1 564 55 55 ALA C C 179.118 0.400 1 565 55 55 ALA CA C 53.870 0.400 1 566 55 55 ALA CB C 18.123 0.400 1 567 55 55 ALA N N 118.944 0.400 1 568 56 56 ALA H H 7.530 0.020 1 569 56 56 ALA HA H 4.163 0.020 1 570 56 56 ALA HB H 1.603 0.020 1 571 56 56 ALA C C 177.175 0.400 1 572 56 56 ALA CA C 53.403 0.400 1 573 56 56 ALA CB C 19.369 0.400 1 574 56 56 ALA N N 119.021 0.400 1 575 57 57 SER H H 7.481 0.020 1 576 57 57 SER HA H 4.670 0.020 1 577 57 57 SER HB2 H 4.124 0.020 2 578 57 57 SER HB3 H 4.015 0.020 2 579 57 57 SER C C 174.778 0.400 1 580 57 57 SER CA C 57.761 0.400 1 581 57 57 SER CB C 64.791 0.400 1 582 57 57 SER N N 109.994 0.400 1 583 58 58 SER H H 8.852 0.020 1 584 58 58 SER HA H 4.505 0.020 1 585 58 58 SER HB2 H 3.957 0.020 2 586 58 58 SER HB3 H 4.018 0.020 2 587 58 58 SER C C 174.864 0.400 1 588 58 58 SER CA C 58.851 0.400 1 589 58 58 SER CB C 63.754 0.400 1 590 58 58 SER N N 120.025 0.400 1 591 59 59 ALA H H 8.399 0.020 1 592 59 59 ALA HA H 4.418 0.020 1 593 59 59 ALA HB H 1.492 0.020 1 594 59 59 ALA C C 178.233 0.400 1 595 59 59 ALA CA C 52.262 0.400 1 596 59 59 ALA CB C 19.213 0.400 1 597 59 59 ALA N N 125.532 0.400 1 598 60 60 ASP H H 8.579 0.020 1 599 60 60 ASP HA H 4.460 0.020 1 600 60 60 ASP HB2 H 2.770 0.020 2 601 60 60 ASP HB3 H 2.688 0.020 2 602 60 60 ASP C C 177.023 0.400 1 603 60 60 ASP CA C 55.842 0.400 1 604 60 60 ASP CB C 40.667 0.400 1 605 60 60 ASP N N 120.961 0.400 1 606 61 61 GLU H H 8.496 0.020 1 607 61 61 GLU HA H 4.308 0.020 1 608 61 61 GLU HB2 H 2.120 0.020 2 609 61 61 GLU HB3 H 1.982 0.020 2 610 61 61 GLU HG2 H 2.312 0.020 2 611 61 61 GLU HG3 H 2.292 0.020 2 612 61 61 GLU C C 176.592 0.400 1 613 61 61 GLU CA C 56.724 0.400 1 614 61 61 GLU CB C 29.382 0.400 1 615 61 61 GLU CG C 36.010 0.400 1 616 61 61 GLU N N 118.491 0.400 1 617 62 62 GLY H H 7.966 0.020 1 618 62 62 GLY HA2 H 4.001 0.020 2 619 62 62 GLY HA3 H 3.978 0.020 2 620 62 62 GLY C C 173.245 0.400 1 621 62 62 GLY CA C 44.999 0.400 1 622 62 62 GLY N N 108.112 0.400 1 623 63 63 ALA H H 7.953 0.020 1 624 63 63 ALA HA H 4.335 0.020 1 625 63 63 ALA HB H 0.819 0.020 1 626 63 63 ALA C C 177.347 0.400 1 627 63 63 ALA CA C 51.173 0.400 1 628 63 63 ALA CB C 19.421 0.400 1 629 63 63 ALA N N 122.645 0.400 1 630 64 64 SER H H 8.213 0.020 1 631 64 64 SER HA H 4.631 0.020 1 632 64 64 SER HB2 H 3.718 0.020 2 633 64 64 SER HB3 H 3.704 0.020 2 634 64 64 SER C C 173.482 0.400 1 635 64 64 SER CA C 57.398 0.400 1 636 64 64 SER CB C 63.910 0.400 1 637 64 64 SER N N 115.629 0.400 1 638 65 65 VAL H H 8.541 0.020 1 639 65 65 VAL HA H 4.452 0.020 1 640 65 65 VAL HB H 1.773 0.020 1 641 65 65 VAL HG1 H 0.618 0.020 1 642 65 65 VAL HG2 H 0.475 0.020 1 643 65 65 VAL C C 174.001 0.400 1 644 65 65 VAL CA C 60.771 0.400 1 645 65 65 VAL CB C 34.208 0.400 1 646 65 65 VAL CG1 C 21.078 0.400 1 647 65 65 VAL CG2 C 20.960 0.400 1 648 65 65 VAL N N 125.224 0.400 1 649 66 66 ALA H H 8.416 0.020 1 650 66 66 ALA HA H 4.803 0.020 1 651 66 66 ALA HB H 1.278 0.020 1 652 66 66 ALA C C 175.512 0.400 1 653 66 66 ALA CA C 50.654 0.400 1 654 66 66 ALA CB C 21.859 0.400 1 655 66 66 ALA N N 130.508 0.400 1 656 67 67 TYR H H 8.737 0.020 1 657 67 67 TYR HA H 5.585 0.020 1 658 67 67 TYR HB2 H 2.926 0.020 2 659 67 67 TYR HB3 H 2.913 0.020 2 660 67 67 TYR HD1 H 6.725 0.020 1 661 67 67 TYR HD2 H 6.725 0.020 1 662 67 67 TYR HE1 H 6.765 0.020 1 663 67 67 TYR HE2 H 6.765 0.020 1 664 67 67 TYR C C 172.748 0.400 1 665 67 67 TYR CA C 56.412 0.400 1 666 67 67 TYR CB C 41.497 0.400 1 667 67 67 TYR CD1 C 132.860 0.400 1 668 67 67 TYR CE1 C 117.810 0.400 1 669 67 67 TYR N N 118.467 0.400 1 670 68 68 LYS H H 8.939 0.020 1 671 68 68 LYS HA H 4.420 0.020 1 672 68 68 LYS HB2 H 1.789 0.020 2 673 68 68 LYS HB3 H 1.724 0.020 2 674 68 68 LYS HD2 H 1.671 0.020 2 675 68 68 LYS HD3 H 1.674 0.020 2 676 68 68 LYS HE2 H 2.931 0.020 2 677 68 68 LYS HE3 H 2.930 0.020 2 678 68 68 LYS HG2 H 1.388 0.020 2 679 68 68 LYS HG3 H 1.370 0.020 2 680 68 68 LYS C C 174.411 0.400 1 681 68 68 LYS CA C 54.804 0.400 1 682 68 68 LYS CB C 36.672 0.400 1 683 68 68 LYS CD C 29.046 0.400 1 684 68 68 LYS CE C 41.780 0.400 1 685 68 68 LYS CG C 24.399 0.400 1 686 68 68 LYS N N 119.373 0.400 1 687 69 69 ILE H H 8.662 0.020 1 688 69 69 ILE HA H 5.086 0.020 1 689 69 69 ILE HB H 1.738 0.020 1 690 69 69 ILE HD1 H 1.001 0.020 1 691 69 69 ILE HG12 H 0.993 0.020 2 692 69 69 ILE HG13 H 0.899 0.020 2 693 69 69 ILE HG2 H 0.737 0.020 1 694 69 69 ILE C C 175.383 0.400 1 695 69 69 ILE CA C 60.148 0.400 1 696 69 69 ILE CB C 39.240 0.400 1 697 69 69 ILE CD1 C 14.433 0.400 1 698 69 69 ILE CG1 C 29.439 0.400 1 699 69 69 ILE CG2 C 17.875 0.400 1 700 69 69 ILE N N 122.860 0.400 1 701 70 70 LYS H H 9.293 0.020 1 702 70 70 LYS HA H 4.654 0.020 1 703 70 70 LYS HB2 H 1.880 0.020 2 704 70 70 LYS HB3 H 1.779 0.020 2 705 70 70 LYS HD2 H 1.610 0.020 2 706 70 70 LYS HD3 H 1.610 0.020 2 707 70 70 LYS HE2 H 2.930 0.020 2 708 70 70 LYS HE3 H 2.930 0.020 2 709 70 70 LYS HG2 H 1.422 0.020 2 710 70 70 LYS HG3 H 1.397 0.020 2 711 70 70 LYS C C 175.339 0.400 1 712 70 70 LYS CA C 54.441 0.400 1 713 70 70 LYS CB C 35.089 0.400 1 714 70 70 LYS CD C 28.780 0.400 1 715 70 70 LYS CE C 41.780 0.400 1 716 70 70 LYS CG C 24.910 0.400 1 717 70 70 LYS N N 128.941 0.400 1 718 71 71 ASP H H 8.762 0.020 1 719 71 71 ASP HA H 4.796 0.020 1 720 71 71 ASP HB2 H 2.733 0.020 2 721 71 71 ASP HB3 H 2.641 0.020 2 722 71 71 ASP C C 175.318 0.400 1 723 71 71 ASP CA C 55.582 0.400 1 724 71 71 ASP CB C 41.549 0.400 1 725 71 71 ASP N N 124.578 0.400 1 726 72 72 LEU H H 8.332 0.020 1 727 72 72 LEU HA H 4.782 0.020 1 728 72 72 LEU HB2 H 1.747 0.020 2 729 72 72 LEU HB3 H 1.531 0.020 2 730 72 72 LEU HD1 H 0.999 0.020 1 731 72 72 LEU HD2 H 0.954 0.020 1 732 72 72 LEU HG H 1.629 0.020 1 733 72 72 LEU C C 176.095 0.400 1 734 72 72 LEU CA C 53.611 0.400 1 735 72 72 LEU CB C 43.208 0.400 1 736 72 72 LEU CD1 C 26.376 0.400 1 737 72 72 LEU CD2 C 23.631 0.400 1 738 72 72 LEU CG C 27.179 0.400 1 739 72 72 LEU N N 126.126 0.400 1 740 73 73 GLU H H 8.432 0.020 1 741 73 73 GLU HA H 4.278 0.020 1 742 73 73 GLU HB2 H 2.088 0.020 2 743 73 73 GLU HB3 H 2.029 0.020 2 744 73 73 GLU HG2 H 2.236 0.020 2 745 73 73 GLU HG3 H 2.213 0.020 2 746 73 73 GLU C C 176.700 0.400 1 747 73 73 GLU CA C 57.139 0.400 1 748 73 73 GLU CB C 28.189 0.400 1 749 73 73 GLU CG C 36.010 0.400 1 750 73 73 GLU N N 120.740 0.400 1 751 74 74 GLY H H 8.867 0.020 1 752 74 74 GLY HA2 H 3.826 0.020 2 753 74 74 GLY HA3 H 4.128 0.020 2 754 74 74 GLY C C 172.770 0.400 1 755 74 74 GLY CA C 45.803 0.400 1 756 74 74 GLY N N 114.244 0.400 1 757 75 75 GLN H H 7.480 0.020 1 758 75 75 GLN HA H 4.953 0.020 1 759 75 75 GLN HB2 H 2.188 0.020 2 760 75 75 GLN HB3 H 2.320 0.020 2 761 75 75 GLN HE21 H 7.041 0.020 2 762 75 75 GLN HE22 H 6.123 0.020 2 763 75 75 GLN HG2 H 2.178 0.020 2 764 75 75 GLN HG3 H 1.995 0.020 2 765 75 75 GLN C C 173.634 0.400 1 766 75 75 GLN CA C 54.181 0.400 1 767 75 75 GLN CB C 30.601 0.400 1 768 75 75 GLN CG C 32.199 0.400 1 769 75 75 GLN N N 114.474 0.400 1 770 75 75 GLN NE2 N 109.032 0.400 1 771 76 76 VAL H H 9.190 0.020 1 772 76 76 VAL HA H 5.283 0.020 1 773 76 76 VAL HB H 2.021 0.020 1 774 76 76 VAL HG1 H 0.870 0.020 1 775 76 76 VAL HG2 H 0.646 0.020 1 776 76 76 VAL CA C 59.265 0.400 1 777 76 76 VAL CB C 34.166 0.400 1 778 76 76 VAL CG1 C 21.307 0.400 1 779 76 76 VAL CG2 C 20.360 0.400 1 780 76 76 VAL N N 112.315 0.400 1 781 77 77 GLU H H 9.113 0.020 1 782 77 77 GLU HA H 4.797 0.020 1 783 77 77 GLU HB2 H 1.863 0.020 2 784 77 77 GLU HB3 H 1.974 0.020 2 785 77 77 GLU HG2 H 1.777 0.020 2 786 77 77 GLU HG3 H 1.419 0.020 2 787 77 77 GLU C C 174.756 0.400 1 788 77 77 GLU CA C 54.441 0.400 1 789 77 77 GLU CB C 33.662 0.400 1 790 77 77 GLU CG C 34.794 0.400 1 791 77 77 GLU N N 122.444 0.400 1 792 78 78 LEU H H 9.167 0.020 1 793 78 78 LEU HA H 5.056 0.020 1 794 78 78 LEU HB2 H 2.389 0.020 2 795 78 78 LEU HB3 H 1.424 0.020 2 796 78 78 LEU HD1 H 1.224 0.020 1 797 78 78 LEU HD2 H 1.107 0.020 1 798 78 78 LEU HG H 1.719 0.020 1 799 78 78 LEU C C 173.634 0.400 1 800 78 78 LEU CA C 53.818 0.400 1 801 78 78 LEU CB C 45.569 0.400 1 802 78 78 LEU CD1 C 26.492 0.400 1 803 78 78 LEU CD2 C 24.100 0.400 1 804 78 78 LEU CG C 28.261 0.400 1 805 78 78 LEU N N 128.748 0.400 1 806 79 79 ASP H H 8.778 0.020 1 807 79 79 ASP HA H 5.429 0.020 1 808 79 79 ASP HB2 H 2.772 0.020 2 809 79 79 ASP HB3 H 2.490 0.020 2 810 79 79 ASP C C 174.497 0.400 1 811 79 79 ASP CA C 53.195 0.400 1 812 79 79 ASP CB C 42.975 0.400 1 813 79 79 ASP N N 126.517 0.400 1 814 80 80 ALA H H 9.310 0.020 1 815 80 80 ALA HA H 5.305 0.020 1 816 80 80 ALA HB H 1.370 0.020 1 817 80 80 ALA C C 175.231 0.400 1 818 80 80 ALA CA C 50.653 0.400 1 819 80 80 ALA CB C 24.661 0.400 1 820 80 80 ALA N N 126.025 0.400 1 821 81 81 ALA H H 8.902 0.020 1 822 81 81 ALA HA H 5.318 0.020 1 823 81 81 ALA HB H 1.214 0.020 1 824 81 81 ALA C C 175.361 0.400 1 825 81 81 ALA CA C 51.224 0.400 1 826 81 81 ALA CB C 21.964 0.400 1 827 81 81 ALA N N 123.630 0.400 1 828 82 82 PHE H H 9.242 0.020 1 829 82 82 PHE HA H 4.775 0.020 1 830 82 82 PHE HB2 H 2.892 0.020 2 831 82 82 PHE HB3 H 2.117 0.020 2 832 82 82 PHE HD1 H 6.978 0.020 1 833 82 82 PHE HD2 H 6.978 0.020 1 834 82 82 PHE HE1 H 6.952 0.020 1 835 82 82 PHE HE2 H 6.952 0.020 1 836 82 82 PHE C C 177.909 0.400 1 837 82 82 PHE CA C 55.841 0.400 1 838 82 82 PHE CB C 42.093 0.400 1 839 82 82 PHE CD1 C 132.453 0.400 1 840 82 82 PHE CE1 C 130.210 0.400 1 841 82 82 PHE N N 123.168 0.400 1 842 83 83 THR H H 8.935 0.020 1 843 83 83 THR HA H 4.934 0.020 1 844 83 83 THR HB H 3.781 0.020 1 845 83 83 THR HG2 H 1.157 0.020 1 846 83 83 THR C C 173.439 0.400 1 847 83 83 THR CA C 62.482 0.400 1 848 83 83 THR CB C 70.005 0.400 1 849 83 83 THR CG2 C 21.173 0.400 1 850 83 83 THR N N 120.394 0.400 1 851 84 84 PHE H H 8.720 0.020 1 852 84 84 PHE HA H 4.783 0.020 1 853 84 84 PHE HB2 H 2.881 0.020 2 854 84 84 PHE HB3 H 3.837 0.020 2 855 84 84 PHE HD1 H 7.322 0.020 1 856 84 84 PHE HD2 H 7.322 0.020 1 857 84 84 PHE HE1 H 7.088 0.020 1 858 84 84 PHE HE2 H 7.088 0.020 1 859 84 84 PHE HZ H 5.782 0.020 1 860 84 84 PHE C C 174.951 0.400 1 861 84 84 PHE CA C 57.295 0.400 1 862 84 84 PHE CB C 42.016 0.400 1 863 84 84 PHE CD1 C 131.926 0.400 1 864 84 84 PHE CE1 C 130.480 0.400 1 865 84 84 PHE CZ C 128.287 0.400 1 866 84 84 PHE N N 126.548 0.400 1 867 85 85 SER H H 9.188 0.020 1 868 85 85 SER HA H 4.373 0.020 1 869 85 85 SER HB2 H 4.087 0.020 2 870 85 85 SER HB3 H 4.078 0.020 2 871 85 85 SER C C 174.173 0.400 1 872 85 85 SER CA C 60.304 0.400 1 873 85 85 SER CB C 63.910 0.400 1 874 85 85 SER N N 115.162 0.400 1 875 86 86 CYS H H 7.696 0.020 1 876 86 86 CYS HA H 5.122 0.020 1 877 86 86 CYS HB2 H 3.430 0.020 2 878 86 86 CYS HB3 H 3.179 0.020 2 879 86 86 CYS C C 174.238 0.400 1 880 86 86 CYS CA C 56.049 0.400 1 881 86 86 CYS CB C 30.394 0.400 1 882 86 86 CYS N N 111.320 0.400 1 883 87 87 GLN H H 9.137 0.020 1 884 87 87 GLN HA H 4.071 0.020 1 885 87 87 GLN HB2 H 2.156 0.020 2 886 87 87 GLN HB3 H 2.106 0.020 2 887 87 87 GLN HE21 H 7.617 0.020 1 888 87 87 GLN HE22 H 6.950 0.020 1 889 87 87 GLN HG2 H 2.601 0.020 2 890 87 87 GLN HG3 H 2.437 0.020 2 891 87 87 GLN C C 177.693 0.400 1 892 87 87 GLN CA C 59.317 0.400 1 893 87 87 GLN CB C 28.708 0.400 1 894 87 87 GLN CG C 34.313 0.400 1 895 87 87 GLN N N 122.997 0.400 1 896 87 87 GLN NE2 N 111.841 0.400 1 897 88 88 ALA H H 8.734 0.020 1 898 88 88 ALA HA H 4.005 0.020 1 899 88 88 ALA HB H 1.512 0.020 1 900 88 88 ALA C C 180.327 0.400 1 901 88 88 ALA CA C 55.686 0.400 1 902 88 88 ALA CB C 18.279 0.400 1 903 88 88 ALA N N 119.891 0.400 1 904 89 89 GLU H H 7.023 0.020 1 905 89 89 GLU HA H 3.878 0.020 1 906 89 89 GLU HB2 H 2.250 0.020 2 907 89 89 GLU HB3 H 1.978 0.020 2 908 89 89 GLU HG2 H 2.713 0.020 2 909 89 89 GLU HG3 H 2.338 0.020 2 910 89 89 GLU C C 176.656 0.400 1 911 89 89 GLU CA C 58.435 0.400 1 912 89 89 GLU CB C 30.394 0.400 1 913 89 89 GLU CG C 37.227 0.400 1 914 89 89 GLU N N 115.156 0.400 1 915 90 90 MET H H 6.749 0.020 1 916 90 90 MET HA H 2.984 0.020 1 917 90 90 MET HB2 H 1.881 0.020 2 918 90 90 MET HB3 H 1.869 0.020 2 919 90 90 MET HE H 2.116 0.020 1 920 90 90 MET HG2 H 2.439 0.020 2 921 90 90 MET HG3 H 2.410 0.020 2 922 90 90 MET C C 177.650 0.400 1 923 90 90 MET CA C 58.902 0.400 1 924 90 90 MET CB C 32.900 0.400 1 925 90 90 MET CE C 17.608 0.400 1 926 90 90 MET CG C 32.070 0.400 1 927 90 90 MET N N 118.706 0.400 1 928 91 91 ILE H H 8.333 0.020 1 929 91 91 ILE HA H 3.709 0.020 1 930 91 91 ILE HB H 1.902 0.020 1 931 91 91 ILE HD1 H 0.913 0.020 1 932 91 91 ILE HG12 H 1.671 0.020 2 933 91 91 ILE HG13 H 1.234 0.020 2 934 91 91 ILE HG2 H 0.825 0.020 1 935 91 91 ILE C C 178.341 0.400 1 936 91 91 ILE CA C 64.558 0.400 1 937 91 91 ILE CB C 37.579 0.400 1 938 91 91 ILE CD1 C 16.996 0.400 1 939 91 91 ILE CG1 C 28.978 0.400 1 940 91 91 ILE CG2 C 12.697 0.400 1 941 91 91 ILE N N 118.944 0.400 1 942 92 92 ILE H H 7.414 0.020 1 943 92 92 ILE HA H 3.626 0.020 1 944 92 92 ILE HB H 2.009 0.020 1 945 92 92 ILE HD1 H 0.972 0.020 1 946 92 92 ILE HG12 H 1.745 0.020 2 947 92 92 ILE HG13 H 1.729 0.020 2 948 92 92 ILE HG2 H 0.883 0.020 1 949 92 92 ILE C C 179.096 0.400 1 950 92 92 ILE CA C 64.869 0.400 1 951 92 92 ILE CB C 37.476 0.400 1 952 92 92 ILE CD1 C 16.880 0.400 1 953 92 92 ILE CG1 C 28.862 0.400 1 954 92 92 ILE CG2 C 12.447 0.400 1 955 92 92 ILE N N 120.412 0.400 1 956 93 93 PHE H H 7.963 0.020 1 957 93 93 PHE HA H 4.071 0.020 1 958 93 93 PHE HB2 H 2.576 0.020 2 959 93 93 PHE HB3 H 2.869 0.020 2 960 93 93 PHE HD1 H 6.912 0.020 1 961 93 93 PHE HD2 H 6.912 0.020 1 962 93 93 PHE HE1 H 7.028 0.020 1 963 93 93 PHE HE2 H 7.028 0.020 1 964 93 93 PHE HZ H 5.703 0.020 1 965 93 93 PHE C C 173.958 0.400 1 966 93 93 PHE CA C 60.563 0.400 1 967 93 93 PHE CB C 39.240 0.400 1 968 93 93 PHE CD1 C 131.118 0.400 1 969 93 93 PHE CE1 C 130.705 0.400 1 970 93 93 PHE CZ C 129.110 0.400 1 971 93 93 PHE N N 120.836 0.400 1 972 94 94 GLU H H 8.936 0.020 1 973 94 94 GLU HA H 3.521 0.020 1 974 94 94 GLU HB2 H 2.797 0.020 2 975 94 94 GLU HB3 H 2.761 0.020 2 976 94 94 GLU HG2 H 2.240 0.020 2 977 94 94 GLU HG3 H 2.148 0.020 2 978 94 94 GLU C C 179.895 0.400 1 979 94 94 GLU CA C 60.355 0.400 1 980 94 94 GLU CB C 28.839 0.400 1 981 94 94 GLU CG C 37.623 0.400 1 982 94 94 GLU N N 119.891 0.400 1 983 95 95 LEU H H 8.488 0.020 1 984 95 95 LEU HA H 4.059 0.020 1 985 95 95 LEU HB2 H 1.888 0.020 2 986 95 95 LEU HB3 H 1.547 0.020 2 987 95 95 LEU HD1 H 0.867 0.020 1 988 95 95 LEU HD2 H 0.858 0.020 1 989 95 95 LEU HG H 1.798 0.020 1 990 95 95 LEU C C 180.392 0.400 1 991 95 95 LEU CA C 58.021 0.400 1 992 95 95 LEU CB C 41.263 0.400 1 993 95 95 LEU CD1 C 25.049 0.400 1 994 95 95 LEU CD2 C 23.054 0.400 1 995 95 95 LEU CG C 26.770 0.400 1 996 95 95 LEU N N 120.807 0.400 1 997 96 96 SER H H 8.039 0.020 1 998 96 96 SER HA H 4.247 0.020 1 999 96 96 SER HB2 H 3.957 0.020 2 1000 96 96 SER HB3 H 3.866 0.020 2 1001 96 96 SER C C 175.987 0.400 1 1002 96 96 SER CA C 60.978 0.400 1 1003 96 96 SER CB C 62.431 0.400 1 1004 96 96 SER N N 117.559 0.400 1 1005 97 97 LEU H H 7.742 0.020 1 1006 97 97 LEU HA H 3.716 0.020 1 1007 97 97 LEU HB2 H 1.338 0.020 2 1008 97 97 LEU HB3 H 1.360 0.020 2 1009 97 97 LEU HD1 H 0.453 0.020 1 1010 97 97 LEU HD2 H 0.279 0.020 1 1011 97 97 LEU HG H 1.188 0.020 1 1012 97 97 LEU C C 179.139 0.400 1 1013 97 97 LEU CA C 57.139 0.400 1 1014 97 97 LEU CB C 41.237 0.400 1 1015 97 97 LEU CD1 C 24.730 0.400 1 1016 97 97 LEU CD2 C 23.689 0.400 1 1017 97 97 LEU CG C 26.025 0.400 1 1018 97 97 LEU N N 123.691 0.400 1 1019 98 98 ARG H H 7.694 0.020 1 1020 98 98 ARG HA H 4.065 0.020 1 1021 98 98 ARG HB2 H 1.959 0.020 2 1022 98 98 ARG HB3 H 1.863 0.020 2 1023 98 98 ARG HD2 H 3.231 0.020 2 1024 98 98 ARG HD3 H 3.216 0.020 2 1025 98 98 ARG HG2 H 1.728 0.020 2 1026 98 98 ARG HG3 H 1.704 0.020 2 1027 98 98 ARG C C 178.470 0.400 1 1028 98 98 ARG CA C 58.903 0.400 1 1029 98 98 ARG CB C 29.722 0.400 1 1030 98 98 ARG CD C 43.435 0.400 1 1031 98 98 ARG CG C 27.310 0.400 1 1032 98 98 ARG N N 118.541 0.400 1 1033 99 99 SER H H 7.707 0.020 1 1034 99 99 SER HA H 4.311 0.020 1 1035 99 99 SER HB2 H 3.971 0.020 2 1036 99 99 SER HB3 H 3.960 0.020 2 1037 99 99 SER C C 175.426 0.400 1 1038 99 99 SER CA C 60.355 0.400 1 1039 99 99 SER CB C 63.105 0.400 1 1040 99 99 SER N N 113.012 0.400 1 1041 100 100 LEU H H 7.517 0.020 1 1042 100 100 LEU HA H 4.273 0.020 1 1043 100 100 LEU HB2 H 1.724 0.020 2 1044 100 100 LEU HB3 H 1.713 0.020 2 1045 100 100 LEU HD1 H 0.762 0.020 1 1046 100 100 LEU HD2 H 0.658 0.020 1 1047 100 100 LEU HG H 1.601 0.020 1 1048 100 100 LEU C C 177.498 0.400 1 1049 100 100 LEU CA C 55.894 0.400 1 1050 100 100 LEU CB C 41.989 0.400 1 1051 100 100 LEU CD1 C 25.049 0.400 1 1052 100 100 LEU CD2 C 23.919 0.400 1 1053 100 100 LEU CG C 28.276 0.400 1 1054 100 100 LEU N N 122.058 0.400 1 1055 101 101 ALA H H 8.036 0.020 1 1056 101 101 ALA HA H 4.310 0.020 1 1057 101 101 ALA HB H 1.492 0.020 1 1058 101 101 ALA C C 177.887 0.400 1 1059 101 101 ALA CA C 53.092 0.400 1 1060 101 101 ALA CB C 18.331 0.400 1 1061 101 101 ALA N N 121.922 0.400 1 1062 102 102 LEU H H 7.917 0.020 1 1063 102 102 LEU HA H 4.316 0.020 1 1064 102 102 LEU HB2 H 1.699 0.020 2 1065 102 102 LEU HB3 H 1.575 0.020 2 1066 102 102 LEU HD1 H 0.917 0.020 2 1067 102 102 LEU HD2 H 0.884 0.020 2 1068 102 102 LEU HG H 1.538 0.020 1 1069 102 102 LEU C C 177.606 0.400 1 1070 102 102 LEU CA C 55.426 0.400 1 1071 102 102 LEU CB C 42.223 0.400 1 1072 102 102 LEU CD1 C 25.107 0.400 1 1073 102 102 LEU CD2 C 23.285 0.400 1 1074 102 102 LEU CG C 25.045 0.400 1 1075 102 102 LEU N N 119.372 0.400 1 1076 103 103 GLU H H 8.185 0.020 1 1077 103 103 GLU HA H 4.227 0.020 1 1078 103 103 GLU HB2 H 2.007 0.020 2 1079 103 103 GLU HB3 H 1.976 0.020 2 1080 103 103 GLU HG2 H 2.290 0.020 2 1081 103 103 GLU HG3 H 2.187 0.020 2 1082 103 103 GLU CA C 56.776 0.400 1 1083 103 103 GLU CB C 30.083 0.400 1 1084 103 103 GLU CG C 36.010 0.400 1 1085 103 103 GLU N N 120.281 0.400 1 stop_ save_