data_17613 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, P-LOOP NTPASE FOLD, Northeast Structural Genomics Consortium Target OR36 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Koga Rie . . 4 Xiao Rong . . 5 Janjua Haleema . . 6 Ciccosanti colleen . . 7 Lee Hsiau-Wei . . 8 Acton Thomas B. . 9 Everett John . . 10 Baker David . . 11 Montelione Gaetano T. . 12 'Northeast Structural Genomics Consortium' NESG . . stop_ _BMRB_accession_number 17613 _BMRB_flat_file_name bmr17613.str _Entry_type original _Submission_date 2011-04-29 _Accession_date 2011-04-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 847 "13C chemical shifts" 598 "15N chemical shifts" 139 "residual dipolar couplings" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Northeast Structural Genomics Consortium Target OR36' _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 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Koga Rie . . 4 Xiao Rong . . 5 Lee Hsiau-Wei T. . 6 Janjua Haleema . . 7 Ciccosanti colleen . . 8 Acton Thomas B. . 9 Everett John . . 10 Baker David . . 11 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _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 OR36 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR36 $OR36 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_OR36 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR36 _Molecular_mass 16031.576 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MKILILINTNNDELIKKIKK EVENQGYQVRDVNDSDELKK EMKKLAEEKNFEKILIISND KQLLKEMLELISKLGYKVFL LLQDQDENELEEFKRKIESQ GYEVRKVTDDEEALKIVREF MQKAGSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ILE 4 LEU 5 ILE 6 LEU 7 ILE 8 ASN 9 THR 10 ASN 11 ASN 12 ASP 13 GLU 14 LEU 15 ILE 16 LYS 17 LYS 18 ILE 19 LYS 20 LYS 21 GLU 22 VAL 23 GLU 24 ASN 25 GLN 26 GLY 27 TYR 28 GLN 29 VAL 30 ARG 31 ASP 32 VAL 33 ASN 34 ASP 35 SER 36 ASP 37 GLU 38 LEU 39 LYS 40 LYS 41 GLU 42 MET 43 LYS 44 LYS 45 LEU 46 ALA 47 GLU 48 GLU 49 LYS 50 ASN 51 PHE 52 GLU 53 LYS 54 ILE 55 LEU 56 ILE 57 ILE 58 SER 59 ASN 60 ASP 61 LYS 62 GLN 63 LEU 64 LEU 65 LYS 66 GLU 67 MET 68 LEU 69 GLU 70 LEU 71 ILE 72 SER 73 LYS 74 LEU 75 GLY 76 TYR 77 LYS 78 VAL 79 PHE 80 LEU 81 LEU 82 LEU 83 GLN 84 ASP 85 GLN 86 ASP 87 GLU 88 ASN 89 GLU 90 LEU 91 GLU 92 GLU 93 PHE 94 LYS 95 ARG 96 LYS 97 ILE 98 GLU 99 SER 100 GLN 101 GLY 102 TYR 103 GLU 104 VAL 105 ARG 106 LYS 107 VAL 108 THR 109 ASP 110 ASP 111 GLU 112 GLU 113 ALA 114 LEU 115 LYS 116 ILE 117 VAL 118 ARG 119 GLU 120 PHE 121 MET 122 GLN 123 LYS 124 ALA 125 GLY 126 SER 127 LEU 128 GLU 129 HIS 130 HIS 131 HIS 132 HIS 133 HIS 134 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $OR36 'Denove Design' . . . "" "" 'De Novo Designed Protein' 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 _Details $OR36 'recombinant technology' . Escherichia coli . pET29b+ 'C tag sequence: GSLEHHHHHH' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Saveframe_category sample _Sample_type solution _Details '0.71mM OR36, NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR36 0.71 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCL2 5 mM 'natural abundance' NaCL 100 mM 'natural abundance' MES 20 mM 'natural abundance' DSS 50 uM 'natural abundance' 'Proteinase Inhibitors' 1 x 'natural abundance' stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution _Details '0.95mM OR36, NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR36 0.95 mM '[U-10% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCL2 5 mM 'natural abundance' NaCL 100 mM 'natural abundance' MES 20 mM 'natural abundance' DSS 50 uM 'natural abundance' 'Proteinase Inhibitors' 1 x 'natural abundance' stop_ save_ save_sample_NC5_RDC _Saveframe_category sample _Sample_type solution _Details '0.95mM OR36, NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR36 0.95 mM '[U-10% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCL2 5 mM 'natural abundance' NaCL 100 mM 'natural abundance' MES 20 mM 'natural abundance' DSS 50 uM 'natural abundance' 'Proteinase Inhibitors' 1 x '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 'refinemen,structure solution,geometry optimization' 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 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC5 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NC save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample_NC save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_NC5_RDC save_ save_2D_HetNOE_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HetNOE' _Sample_label $sample_NC5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 ; LACS offset CACB:0.15ppm CO:0.25ppm HA:-0.06ppm ; 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' stop_ loop_ _Sample_label $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OR36 _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 4.118 0.020 1 2 1 1 MET HB2 H 2.030 0.020 2 3 1 1 MET HB3 H 2.198 0.020 2 4 1 1 MET HG2 H 2.429 0.020 2 5 1 1 MET HG3 H 2.602 0.020 2 6 1 1 MET CA C 54.500 0.400 1 7 1 1 MET CB C 33.173 0.400 1 8 1 1 MET CG C 30.985 0.400 1 9 2 2 LYS HG2 H 1.068 0.020 2 10 2 2 LYS HG3 H 1.035 0.020 2 11 2 2 LYS HD2 H 1.261 0.020 2 12 2 2 LYS HD3 H 0.960 0.020 2 13 2 2 LYS HE2 H 2.758 0.020 2 14 2 2 LYS HE3 H 2.881 0.020 2 15 2 2 LYS CG C 25.517 0.400 1 16 2 2 LYS CD C 28.798 0.400 1 17 2 2 LYS CE C 42.469 0.400 1 18 3 3 ILE H H 8.444 0.020 1 19 3 3 ILE HA H 4.826 0.020 1 20 3 3 ILE HB H 1.806 0.020 1 21 3 3 ILE HG12 H 1.561 0.020 2 22 3 3 ILE HG13 H 1.222 0.020 2 23 3 3 ILE HG2 H 1.077 0.020 1 24 3 3 ILE HD1 H 0.969 0.020 1 25 3 3 ILE C C 173.405 0.400 1 26 3 3 ILE CA C 59.556 0.400 1 27 3 3 ILE CB C 40.508 0.400 1 28 3 3 ILE CG1 C 27.378 0.400 1 29 3 3 ILE CG2 C 17.852 0.400 1 30 3 3 ILE CD1 C 13.477 0.400 1 31 4 4 LEU H H 9.081 0.020 1 32 4 4 LEU HA H 5.459 0.020 1 33 4 4 LEU HB2 H 1.437 0.020 1 34 4 4 LEU HB3 H 1.437 0.020 1 35 4 4 LEU HG H 1.451 0.020 1 36 4 4 LEU HD1 H 0.642 0.020 2 37 4 4 LEU HD2 H 0.678 0.020 2 38 4 4 LEU C C 174.832 0.400 1 39 4 4 LEU CA C 53.341 0.400 1 40 4 4 LEU CB C 45.313 0.400 1 41 4 4 LEU CG C 28.192 0.400 1 42 4 4 LEU CD1 C 25.457 0.400 1 43 4 4 LEU CD2 C 25.983 0.400 1 44 4 4 LEU N N 127.785 0.400 1 45 5 5 ILE H H 8.765 0.020 1 46 5 5 ILE HA H 4.833 0.020 1 47 5 5 ILE HB H 1.646 0.020 1 48 5 5 ILE HG12 H 1.807 0.020 2 49 5 5 ILE HG13 H 0.846 0.020 2 50 5 5 ILE HG2 H 0.841 0.020 1 51 5 5 ILE HD1 H 0.624 0.020 1 52 5 5 ILE C C 173.357 0.400 1 53 5 5 ILE CA C 60.544 0.400 1 54 5 5 ILE CB C 39.532 0.400 1 55 5 5 ILE CG1 C 27.650 0.400 1 56 5 5 ILE CG2 C 17.116 0.400 1 57 5 5 ILE CD1 C 13.410 0.400 1 58 5 5 ILE N N 123.010 0.400 1 59 6 6 LEU H H 9.235 0.020 1 60 6 6 LEU HA H 5.346 0.020 1 61 6 6 LEU HB2 H 1.508 0.020 2 62 6 6 LEU HB3 H 1.458 0.020 2 63 6 6 LEU HG H 1.520 0.020 1 64 6 6 LEU HD1 H 0.715 0.020 2 65 6 6 LEU HD2 H 0.735 0.020 2 66 6 6 LEU C C 174.795 0.400 1 67 6 6 LEU CA C 53.000 0.400 1 68 6 6 LEU CB C 44.528 0.400 1 69 6 6 LEU CG C 27.906 0.400 1 70 6 6 LEU CD1 C 25.511 0.400 1 71 6 6 LEU CD2 C 25.367 0.400 1 72 6 6 LEU N N 129.320 0.400 1 73 7 7 ILE H H 8.931 0.020 1 74 7 7 ILE HA H 5.181 0.020 1 75 7 7 ILE HB H 1.892 0.020 1 76 7 7 ILE HG12 H 1.459 0.020 2 77 7 7 ILE HG13 H 1.253 0.020 2 78 7 7 ILE HG2 H 0.744 0.020 1 79 7 7 ILE HD1 H 0.767 0.020 1 80 7 7 ILE C C 173.819 0.400 1 81 7 7 ILE CA C 58.215 0.400 1 82 7 7 ILE CB C 40.154 0.400 1 83 7 7 ILE CG1 C 27.098 0.400 1 84 7 7 ILE CG2 C 16.613 0.400 1 85 7 7 ILE CD1 C 14.164 0.400 1 86 7 7 ILE N N 120.746 0.400 1 87 8 8 ASN H H 8.634 0.020 1 88 8 8 ASN HA H 5.902 0.020 1 89 8 8 ASN HB2 H 2.891 0.020 2 90 8 8 ASN HB3 H 2.273 0.020 2 91 8 8 ASN HD21 H 7.368 0.020 2 92 8 8 ASN HD22 H 6.251 0.020 2 93 8 8 ASN C C 176.478 0.400 1 94 8 8 ASN CA C 51.104 0.400 1 95 8 8 ASN CB C 42.582 0.400 1 96 8 8 ASN N N 125.539 0.400 1 97 8 8 ASN ND2 N 107.513 0.400 1 98 9 9 THR H H 8.044 0.020 1 99 9 9 THR HA H 4.739 0.020 1 100 9 9 THR HB H 4.321 0.020 1 101 9 9 THR HG1 H 6.178 0.020 1 102 9 9 THR HG2 H 0.863 0.020 1 103 9 9 THR C C 170.114 0.400 1 104 9 9 THR CA C 60.689 0.400 1 105 9 9 THR CB C 67.766 0.400 1 106 9 9 THR CG2 C 19.209 0.400 1 107 9 9 THR N N 118.493 0.400 1 108 10 10 ASN H H 8.440 0.020 1 109 10 10 ASN HA H 4.967 0.020 1 110 10 10 ASN HB2 H 2.906 0.020 2 111 10 10 ASN HB3 H 2.817 0.020 2 112 10 10 ASN HD21 H 7.641 0.020 2 113 10 10 ASN HD22 H 6.927 0.020 2 114 10 10 ASN C C 174.601 0.400 1 115 10 10 ASN CA C 51.844 0.400 1 116 10 10 ASN CB C 39.316 0.400 1 117 10 10 ASN N N 123.266 0.400 1 118 10 10 ASN ND2 N 111.462 0.400 1 119 11 11 ASN H H 8.366 0.020 1 120 11 11 ASN HA H 4.693 0.020 1 121 11 11 ASN HB2 H 3.027 0.020 2 122 11 11 ASN HB3 H 2.744 0.020 2 123 11 11 ASN HD21 H 7.334 0.020 1 124 11 11 ASN HD22 H 7.335 0.020 1 125 11 11 ASN C C 174.333 0.400 1 126 11 11 ASN CA C 52.436 0.400 1 127 11 11 ASN CB C 38.349 0.400 1 128 11 11 ASN N N 120.920 0.400 1 129 11 11 ASN ND2 N 114.074 0.400 1 130 12 12 ASP H H 8.586 0.020 1 131 12 12 ASP HA H 4.273 0.020 1 132 12 12 ASP HB2 H 2.642 0.020 1 133 12 12 ASP HB3 H 2.642 0.020 1 134 12 12 ASP C C 178.089 0.400 1 135 12 12 ASP CA C 57.608 0.400 1 136 12 12 ASP CB C 41.161 0.400 1 137 12 12 ASP N N 126.315 0.400 1 138 13 13 GLU H H 8.289 0.020 1 139 13 13 GLU HA H 4.026 0.020 1 140 13 13 GLU HB2 H 2.064 0.020 2 141 13 13 GLU HB3 H 2.160 0.020 2 142 13 13 GLU HG2 H 2.361 0.020 2 143 13 13 GLU HG3 H 2.310 0.020 2 144 13 13 GLU C C 178.893 0.400 1 145 13 13 GLU CA C 59.006 0.400 1 146 13 13 GLU CB C 28.709 0.400 1 147 13 13 GLU CG C 36.010 0.400 1 148 13 13 GLU N N 119.325 0.400 1 149 14 14 LEU H H 7.577 0.020 1 150 14 14 LEU HA H 3.985 0.020 1 151 14 14 LEU HB2 H 1.823 0.020 2 152 14 14 LEU HB3 H 1.498 0.020 2 153 14 14 LEU HG H 1.378 0.020 1 154 14 14 LEU HD1 H 0.859 0.020 2 155 14 14 LEU HD2 H 0.763 0.020 2 156 14 14 LEU C C 178.309 0.400 1 157 14 14 LEU CA C 57.261 0.400 1 158 14 14 LEU CB C 40.105 0.400 1 159 14 14 LEU CG C 27.050 0.400 1 160 14 14 LEU CD1 C 22.485 0.400 1 161 14 14 LEU CD2 C 24.529 0.400 1 162 14 14 LEU N N 121.683 0.400 1 163 15 15 ILE H H 8.238 0.020 1 164 15 15 ILE HA H 3.219 0.020 1 165 15 15 ILE HB H 1.915 0.020 1 166 15 15 ILE HG12 H 1.726 0.020 2 167 15 15 ILE HG13 H 0.636 0.020 2 168 15 15 ILE HG2 H 0.847 0.020 1 169 15 15 ILE HD1 H 0.764 0.020 1 170 15 15 ILE C C 177.138 0.400 1 171 15 15 ILE CA C 66.590 0.400 1 172 15 15 ILE CB C 37.424 0.400 1 173 15 15 ILE CG1 C 30.331 0.400 1 174 15 15 ILE CG2 C 17.078 0.400 1 175 15 15 ILE CD1 C 13.066 0.400 1 176 15 15 ILE N N 119.483 0.400 1 177 16 16 LYS H H 7.604 0.020 1 178 16 16 LYS HA H 3.843 0.020 1 179 16 16 LYS HB2 H 1.880 0.020 1 180 16 16 LYS HB3 H 1.881 0.020 1 181 16 16 LYS HG2 H 1.627 0.020 2 182 16 16 LYS HG3 H 1.396 0.020 2 183 16 16 LYS HD2 H 1.685 0.020 2 184 16 16 LYS HD3 H 1.688 0.020 2 185 16 16 LYS HE2 H 2.910 0.020 1 186 16 16 LYS HE3 H 2.910 0.020 1 187 16 16 LYS C C 179.577 0.400 1 188 16 16 LYS CA C 60.169 0.400 1 189 16 16 LYS CB C 32.164 0.400 1 190 16 16 LYS CG C 25.305 0.400 1 191 16 16 LYS CD C 29.236 0.400 1 192 16 16 LYS CE C 41.780 0.400 1 193 16 16 LYS N N 117.596 0.400 1 194 17 17 LYS H H 7.583 0.020 1 195 17 17 LYS HA H 3.992 0.020 1 196 17 17 LYS HB2 H 1.993 0.020 2 197 17 17 LYS HB3 H 1.922 0.020 2 198 17 17 LYS HG2 H 1.755 0.020 2 199 17 17 LYS HG3 H 1.429 0.020 2 200 17 17 LYS HD2 H 1.680 0.020 2 201 17 17 LYS HD3 H 1.517 0.020 2 202 17 17 LYS HE2 H 2.848 0.020 2 203 17 17 LYS HE3 H 2.900 0.020 2 204 17 17 LYS C C 179.380 0.400 1 205 17 17 LYS CA C 59.840 0.400 1 206 17 17 LYS CB C 33.065 0.400 1 207 17 17 LYS CG C 25.822 0.400 1 208 17 17 LYS CD C 29.705 0.400 1 209 17 17 LYS CE C 41.780 0.400 1 210 17 17 LYS N N 118.832 0.400 1 211 18 18 ILE H H 8.785 0.020 1 212 18 18 ILE HA H 3.372 0.020 1 213 18 18 ILE HB H 1.821 0.020 1 214 18 18 ILE HG12 H 1.765 0.020 2 215 18 18 ILE HG13 H 0.729 0.020 2 216 18 18 ILE HG2 H 0.718 0.020 1 217 18 18 ILE HD1 H 0.613 0.020 1 218 18 18 ILE C C 176.967 0.400 1 219 18 18 ILE CA C 65.474 0.400 1 220 18 18 ILE CB C 37.556 0.400 1 221 18 18 ILE CG1 C 29.494 0.400 1 222 18 18 ILE CG2 C 17.360 0.400 1 223 18 18 ILE CD1 C 13.410 0.400 1 224 18 18 ILE N N 120.961 0.400 1 225 19 19 LYS H H 8.532 0.020 1 226 19 19 LYS HA H 3.680 0.020 1 227 19 19 LYS HB2 H 1.788 0.020 2 228 19 19 LYS HB3 H 1.834 0.020 2 229 19 19 LYS HG2 H 1.098 0.020 2 230 19 19 LYS HG3 H 1.596 0.020 2 231 19 19 LYS HD2 H 1.594 0.020 1 232 19 19 LYS HD3 H 1.594 0.020 1 233 19 19 LYS HE2 H 2.699 0.020 1 234 19 19 LYS HE3 H 2.699 0.020 1 235 19 19 LYS C C 177.746 0.400 1 236 19 19 LYS CA C 60.853 0.400 1 237 19 19 LYS CB C 32.326 0.400 1 238 19 19 LYS CG C 27.091 0.400 1 239 19 19 LYS CD C 29.871 0.400 1 240 19 19 LYS CE C 41.780 0.400 1 241 19 19 LYS N N 118.324 0.400 1 242 20 20 LYS H H 7.303 0.020 1 243 20 20 LYS HA H 4.087 0.020 1 244 20 20 LYS HB2 H 1.890 0.020 1 245 20 20 LYS HB3 H 1.890 0.020 1 246 20 20 LYS HG2 H 1.506 0.020 2 247 20 20 LYS HG3 H 1.476 0.020 2 248 20 20 LYS HD2 H 1.687 0.020 1 249 20 20 LYS HD3 H 1.686 0.020 1 250 20 20 LYS HE2 H 2.964 0.020 1 251 20 20 LYS HE3 H 2.964 0.020 1 252 20 20 LYS C C 178.406 0.400 1 253 20 20 LYS CA C 58.539 0.400 1 254 20 20 LYS CB C 31.981 0.400 1 255 20 20 LYS CG C 24.444 0.400 1 256 20 20 LYS CD C 28.780 0.400 1 257 20 20 LYS CE C 41.780 0.400 1 258 20 20 LYS N N 116.284 0.400 1 259 21 21 GLU H H 7.665 0.020 1 260 21 21 GLU HA H 3.963 0.020 1 261 21 21 GLU HB2 H 2.116 0.020 2 262 21 21 GLU HB3 H 1.973 0.020 2 263 21 21 GLU HG2 H 2.106 0.020 2 264 21 21 GLU HG3 H 2.104 0.020 2 265 21 21 GLU C C 179.088 0.400 1 266 21 21 GLU CA C 58.894 0.400 1 267 21 21 GLU CB C 29.434 0.400 1 268 21 21 GLU CG C 35.314 0.400 1 269 21 21 GLU N N 118.488 0.400 1 270 22 22 VAL H H 8.037 0.020 1 271 22 22 VAL HA H 4.132 0.020 1 272 22 22 VAL HB H 1.984 0.020 1 273 22 22 VAL HG1 H 0.638 0.020 2 274 22 22 VAL HG2 H 0.854 0.020 2 275 22 22 VAL CA C 62.799 0.400 1 276 22 22 VAL CB C 29.829 0.400 1 277 22 22 VAL CG1 C 20.110 0.400 1 278 22 22 VAL CG2 C 19.942 0.400 1 279 22 22 VAL N N 109.032 0.400 1 280 24 24 ASN HA H 4.717 0.020 1 281 24 24 ASN HB2 H 2.967 0.020 1 282 24 24 ASN HB3 H 2.967 0.020 1 283 24 24 ASN HD21 H 7.693 0.020 2 284 24 24 ASN HD22 H 6.941 0.020 2 285 24 24 ASN CA C 58.808 0.400 1 286 24 24 ASN CB C 38.171 0.400 1 287 24 24 ASN ND2 N 112.830 0.400 1 288 25 25 GLN HA H 4.646 0.020 1 289 25 25 GLN HB2 H 2.021 0.020 2 290 25 25 GLN HB3 H 2.815 0.020 2 291 25 25 GLN HG2 H 2.383 0.020 2 292 25 25 GLN HG3 H 2.518 0.020 2 293 25 25 GLN HE21 H 7.563 0.020 2 294 25 25 GLN HE22 H 6.876 0.020 2 295 25 25 GLN C C 175.692 0.400 1 296 25 25 GLN CB C 29.018 0.400 1 297 25 25 GLN CG C 33.393 0.400 1 298 25 25 GLN NE2 N 112.873 0.400 1 299 26 26 GLY H H 8.020 0.020 1 300 26 26 GLY HA2 H 3.815 0.020 2 301 26 26 GLY HA3 H 4.126 0.020 2 302 26 26 GLY C C 174.382 0.400 1 303 26 26 GLY CA C 45.957 0.400 1 304 26 26 GLY N N 106.368 0.400 1 305 27 27 TYR H H 7.845 0.020 1 306 27 27 TYR HA H 4.433 0.020 1 307 27 27 TYR HB2 H 2.663 0.020 2 308 27 27 TYR HB3 H 2.372 0.020 2 309 27 27 TYR HD1 H 6.787 0.020 1 310 27 27 TYR HD2 H 6.787 0.020 1 311 27 27 TYR HE1 H 6.586 0.020 1 312 27 27 TYR HE2 H 6.586 0.020 1 313 27 27 TYR C C 174.528 0.400 1 314 27 27 TYR CA C 58.054 0.400 1 315 27 27 TYR CB C 39.005 0.400 1 316 27 27 TYR CD1 C 132.650 0.400 1 317 27 27 TYR CD2 C 132.816 0.400 1 318 27 27 TYR CE1 C 117.793 0.400 1 319 27 27 TYR CE2 C 117.910 0.400 1 320 27 27 TYR N N 119.082 0.400 1 321 28 28 GLN H H 8.338 0.020 1 322 28 28 GLN HA H 4.499 0.020 1 323 28 28 GLN HB2 H 2.062 0.020 2 324 28 28 GLN HB3 H 1.783 0.020 2 325 28 28 GLN HG2 H 2.239 0.020 2 326 28 28 GLN HG3 H 2.202 0.020 2 327 28 28 GLN HE21 H 7.522 0.020 2 328 28 28 GLN HE22 H 7.013 0.020 2 329 28 28 GLN C C 174.625 0.400 1 330 28 28 GLN CA C 54.380 0.400 1 331 28 28 GLN CB C 30.455 0.400 1 332 28 28 GLN CG C 33.720 0.400 1 333 28 28 GLN N N 120.362 0.400 1 334 28 28 GLN NE2 N 113.892 0.400 1 335 29 29 VAL H H 8.776 0.020 1 336 29 29 VAL HA H 5.043 0.020 1 337 29 29 VAL HB H 1.953 0.020 1 338 29 29 VAL HG1 H 0.800 0.020 2 339 29 29 VAL HG2 H 0.896 0.020 2 340 29 29 VAL C C 175.820 0.400 1 341 29 29 VAL CA C 61.488 0.400 1 342 29 29 VAL CB C 32.473 0.400 1 343 29 29 VAL CG1 C 21.461 0.400 1 344 29 29 VAL CG2 C 21.871 0.400 1 345 29 29 VAL N N 123.482 0.400 1 346 30 30 ARG H H 9.135 0.020 1 347 30 30 ARG HA H 4.740 0.020 1 348 30 30 ARG HB2 H 1.654 0.020 2 349 30 30 ARG HB3 H 1.514 0.020 2 350 30 30 ARG HG2 H 1.497 0.020 2 351 30 30 ARG HG3 H 1.452 0.020 2 352 30 30 ARG HD2 H 3.333 0.020 2 353 30 30 ARG HD3 H 2.933 0.020 2 354 30 30 ARG C C 173.332 0.400 1 355 30 30 ARG CA C 53.788 0.400 1 356 30 30 ARG CB C 32.391 0.400 1 357 30 30 ARG CG C 26.702 0.400 1 358 30 30 ARG CD C 42.856 0.400 1 359 30 30 ARG N N 127.787 0.400 1 360 31 31 ASP H H 8.377 0.020 1 361 31 31 ASP HA H 5.210 0.020 1 362 31 31 ASP HB2 H 2.467 0.020 1 363 31 31 ASP HB3 H 2.468 0.020 1 364 31 31 ASP C C 175.282 0.400 1 365 31 31 ASP CA C 53.370 0.400 1 366 31 31 ASP CB C 42.722 0.400 1 367 31 31 ASP N N 121.895 0.400 1 368 32 32 VAL H H 8.441 0.020 1 369 32 32 VAL HA H 4.248 0.020 1 370 32 32 VAL HB H 1.776 0.020 1 371 32 32 VAL HG1 H 0.867 0.020 2 372 32 32 VAL HG2 H 0.763 0.020 2 373 32 32 VAL C C 174.114 0.400 1 374 32 32 VAL CA C 61.557 0.400 1 375 32 32 VAL CB C 33.884 0.400 1 376 32 32 VAL CG1 C 21.735 0.400 1 377 32 32 VAL CG2 C 21.142 0.400 1 378 32 32 VAL N N 120.426 0.400 1 379 33 33 ASN H H 9.550 0.020 1 380 33 33 ASN HA H 4.977 0.020 1 381 33 33 ASN HB2 H 2.910 0.020 2 382 33 33 ASN HB3 H 2.689 0.020 2 383 33 33 ASN HD21 H 7.938 0.020 2 384 33 33 ASN HD22 H 7.020 0.020 2 385 33 33 ASN C C 174.235 0.400 1 386 33 33 ASN CA C 53.396 0.400 1 387 33 33 ASN CB C 40.869 0.400 1 388 33 33 ASN N N 122.700 0.400 1 389 33 33 ASN ND2 N 114.609 0.400 1 390 34 34 ASP H H 7.616 0.020 1 391 34 34 ASP HA H 4.703 0.020 1 392 34 34 ASP HB2 H 2.909 0.020 2 393 34 34 ASP HB3 H 3.086 0.020 2 394 34 34 ASP C C 175.626 0.400 1 395 34 34 ASP CA C 53.483 0.400 1 396 34 34 ASP CB C 42.396 0.400 1 397 34 34 ASP N N 114.885 0.400 1 398 35 35 SER H H 8.869 0.020 1 399 35 35 SER HA H 4.046 0.020 1 400 35 35 SER HB2 H 3.919 0.020 2 401 35 35 SER HB3 H 3.949 0.020 2 402 35 35 SER C C 175.991 0.400 1 403 35 35 SER CA C 61.446 0.400 1 404 35 35 SER CB C 62.764 0.400 1 405 35 35 SER N N 114.381 0.400 1 406 36 36 ASP H H 8.388 0.020 1 407 36 36 ASP HA H 4.519 0.020 1 408 36 36 ASP HB2 H 2.842 0.020 2 409 36 36 ASP HB3 H 2.662 0.020 2 410 36 36 ASP C C 179.136 0.400 1 411 36 36 ASP CA C 57.668 0.400 1 412 36 36 ASP CB C 40.284 0.400 1 413 36 36 ASP N N 124.695 0.400 1 414 37 37 GLU H H 9.009 0.020 1 415 37 37 GLU HA H 4.059 0.020 1 416 37 37 GLU HB2 H 2.269 0.020 2 417 37 37 GLU HB3 H 2.175 0.020 2 418 37 37 GLU HG2 H 2.442 0.020 2 419 37 37 GLU HG3 H 2.728 0.020 2 420 37 37 GLU C C 178.698 0.400 1 421 37 37 GLU CA C 59.209 0.400 1 422 37 37 GLU CB C 29.721 0.400 1 423 37 37 GLU CG C 36.545 0.400 1 424 37 37 GLU N N 122.449 0.400 1 425 38 38 LEU H H 8.203 0.020 1 426 38 38 LEU HA H 3.911 0.020 1 427 38 38 LEU HB2 H 2.114 0.020 2 428 38 38 LEU HB3 H 1.461 0.020 2 429 38 38 LEU HG H 1.521 0.020 1 430 38 38 LEU HD1 H 0.962 0.020 2 431 38 38 LEU HD2 H 0.889 0.020 2 432 38 38 LEU C C 177.649 0.400 1 433 38 38 LEU CA C 59.133 0.400 1 434 38 38 LEU CB C 41.069 0.400 1 435 38 38 LEU CG C 27.177 0.400 1 436 38 38 LEU CD1 C 25.761 0.400 1 437 38 38 LEU CD2 C 25.562 0.400 1 438 38 38 LEU N N 119.580 0.400 1 439 39 39 LYS H H 7.829 0.020 1 440 39 39 LYS HA H 3.841 0.020 1 441 39 39 LYS HB2 H 1.934 0.020 2 442 39 39 LYS HB3 H 1.948 0.020 2 443 39 39 LYS HG2 H 1.457 0.020 2 444 39 39 LYS HG3 H 1.698 0.020 2 445 39 39 LYS HD2 H 1.705 0.020 1 446 39 39 LYS HD3 H 1.704 0.020 1 447 39 39 LYS HE2 H 2.979 0.020 2 448 39 39 LYS HE3 H 2.981 0.020 2 449 39 39 LYS C C 179.577 0.400 1 450 39 39 LYS CA C 59.866 0.400 1 451 39 39 LYS CB C 32.048 0.400 1 452 39 39 LYS CG C 25.419 0.400 1 453 39 39 LYS CD C 29.306 0.400 1 454 39 39 LYS CE C 41.780 0.400 1 455 39 39 LYS N N 118.404 0.400 1 456 40 40 LYS H H 7.779 0.020 1 457 40 40 LYS HA H 4.022 0.020 1 458 40 40 LYS HB2 H 1.990 0.020 2 459 40 40 LYS HB3 H 1.945 0.020 2 460 40 40 LYS HG2 H 1.379 0.020 2 461 40 40 LYS HG3 H 1.620 0.020 2 462 40 40 LYS HD2 H 1.681 0.020 1 463 40 40 LYS HD3 H 1.680 0.020 1 464 40 40 LYS HE2 H 2.968 0.020 2 465 40 40 LYS HE3 H 2.966 0.020 2 466 40 40 LYS C C 179.577 0.400 1 467 40 40 LYS CA C 59.590 0.400 1 468 40 40 LYS CB C 32.400 0.400 1 469 40 40 LYS CG C 24.982 0.400 1 470 40 40 LYS CD C 29.333 0.400 1 471 40 40 LYS CE C 41.780 0.400 1 472 40 40 LYS N N 119.271 0.400 1 473 41 41 GLU H H 8.721 0.020 1 474 41 41 GLU HA H 4.263 0.020 1 475 41 41 GLU HB2 H 1.950 0.020 1 476 41 41 GLU HB3 H 1.949 0.020 1 477 41 41 GLU HG2 H 2.133 0.020 2 478 41 41 GLU HG3 H 2.459 0.020 2 479 41 41 GLU C C 179.504 0.400 1 480 41 41 GLU CA C 58.074 0.400 1 481 41 41 GLU CB C 28.246 0.400 1 482 41 41 GLU CG C 34.904 0.400 1 483 41 41 GLU N N 119.647 0.400 1 484 42 42 MET H H 8.779 0.020 1 485 42 42 MET HA H 4.383 0.020 1 486 42 42 MET HB2 H 2.191 0.020 2 487 42 42 MET HB3 H 1.950 0.020 2 488 42 42 MET HG2 H 2.656 0.020 2 489 42 42 MET HG3 H 2.761 0.020 2 490 42 42 MET HE H 1.866 0.020 1 491 42 42 MET C C 179.185 0.400 1 492 42 42 MET CA C 57.054 0.400 1 493 42 42 MET CB C 31.254 0.400 1 494 42 42 MET CG C 32.468 0.400 1 495 42 42 MET CE C 17.857 0.400 1 496 42 42 MET N N 118.114 0.400 1 497 43 43 LYS H H 7.499 0.020 1 498 43 43 LYS HA H 4.088 0.020 1 499 43 43 LYS HB2 H 1.907 0.020 2 500 43 43 LYS HB3 H 1.901 0.020 2 501 43 43 LYS HG2 H 1.513 0.020 2 502 43 43 LYS HG3 H 1.370 0.020 2 503 43 43 LYS HD2 H 1.678 0.020 2 504 43 43 LYS HD3 H 1.683 0.020 2 505 43 43 LYS HE2 H 2.980 0.020 2 506 43 43 LYS HE3 H 2.975 0.020 2 507 43 43 LYS C C 178.187 0.400 1 508 43 43 LYS CA C 59.390 0.400 1 509 43 43 LYS CB C 31.962 0.400 1 510 43 43 LYS CG C 24.910 0.400 1 511 43 43 LYS CD C 28.780 0.400 1 512 43 43 LYS CE C 41.780 0.400 1 513 43 43 LYS N N 120.740 0.400 1 514 44 44 LYS H H 7.445 0.020 1 515 44 44 LYS HA H 4.061 0.020 1 516 44 44 LYS HB2 H 1.911 0.020 2 517 44 44 LYS HB3 H 1.906 0.020 2 518 44 44 LYS HG2 H 1.582 0.020 2 519 44 44 LYS HG3 H 1.438 0.020 2 520 44 44 LYS HD2 H 1.700 0.020 2 521 44 44 LYS HD3 H 1.702 0.020 2 522 44 44 LYS HE2 H 2.930 0.020 1 523 44 44 LYS HE3 H 2.930 0.020 1 524 44 44 LYS C C 179.601 0.400 1 525 44 44 LYS CA C 59.500 0.400 1 526 44 44 LYS CB C 32.070 0.400 1 527 44 44 LYS CG C 24.910 0.400 1 528 44 44 LYS CD C 29.133 0.400 1 529 44 44 LYS CE C 41.780 0.400 1 530 44 44 LYS N N 118.269 0.400 1 531 45 45 LEU H H 8.161 0.020 1 532 45 45 LEU HA H 4.148 0.020 1 533 45 45 LEU HB2 H 1.904 0.020 2 534 45 45 LEU HB3 H 1.486 0.020 2 535 45 45 LEU HG H 1.882 0.020 1 536 45 45 LEU HD1 H 0.754 0.020 2 537 45 45 LEU HD2 H 0.725 0.020 2 538 45 45 LEU C C 178.357 0.400 1 539 45 45 LEU CA C 57.187 0.400 1 540 45 45 LEU CB C 41.773 0.400 1 541 45 45 LEU CG C 26.770 0.400 1 542 45 45 LEU CD1 C 25.491 0.400 1 543 45 45 LEU CD2 C 23.696 0.400 1 544 45 45 LEU N N 117.785 0.400 1 545 46 46 ALA H H 7.637 0.020 1 546 46 46 ALA HA H 4.252 0.020 1 547 46 46 ALA HB H 1.550 0.020 1 548 46 46 ALA C C 178.893 0.400 1 549 46 46 ALA CA C 53.672 0.400 1 550 46 46 ALA CB C 18.882 0.400 1 551 46 46 ALA N N 118.538 0.400 1 552 47 47 GLU H H 7.713 0.020 1 553 47 47 GLU HA H 4.250 0.020 1 554 47 47 GLU HB2 H 2.056 0.020 2 555 47 47 GLU HB3 H 2.110 0.020 2 556 47 47 GLU HG2 H 2.295 0.020 2 557 47 47 GLU HG3 H 2.500 0.020 2 558 47 47 GLU C C 176.478 0.400 1 559 47 47 GLU CA C 56.931 0.400 1 560 47 47 GLU CB C 30.417 0.400 1 561 47 47 GLU CG C 36.271 0.400 1 562 47 47 GLU N N 115.492 0.400 1 563 48 48 GLU H H 7.748 0.020 1 564 48 48 GLU HA H 4.373 0.020 1 565 48 48 GLU HB2 H 2.040 0.020 1 566 48 48 GLU HB3 H 2.040 0.020 1 567 48 48 GLU HG2 H 2.202 0.020 2 568 48 48 GLU HG3 H 2.319 0.020 2 569 48 48 GLU C C 173.624 0.400 1 570 48 48 GLU CA C 56.021 0.400 1 571 48 48 GLU CB C 29.910 0.400 1 572 48 48 GLU CG C 36.010 0.400 1 573 48 48 GLU N N 120.573 0.400 1 574 49 49 LYS H H 8.607 0.020 1 575 49 49 LYS HA H 4.318 0.020 1 576 49 49 LYS HB2 H 1.899 0.020 2 577 49 49 LYS HB3 H 1.755 0.020 2 578 49 49 LYS HG2 H 1.458 0.020 1 579 49 49 LYS HG3 H 1.458 0.020 1 580 49 49 LYS HD2 H 1.653 0.020 1 581 49 49 LYS HD3 H 1.653 0.020 1 582 49 49 LYS HE2 H 3.015 0.020 1 583 49 49 LYS HE3 H 3.015 0.020 1 584 49 49 LYS C C 176.843 0.400 1 585 49 49 LYS CA C 56.517 0.400 1 586 49 49 LYS CB C 32.462 0.400 1 587 49 49 LYS CG C 24.653 0.400 1 588 49 49 LYS CD C 28.780 0.400 1 589 49 49 LYS CE C 41.780 0.400 1 590 49 49 LYS N N 124.420 0.400 1 591 50 50 ASN H H 8.723 0.020 1 592 50 50 ASN HA H 4.624 0.020 1 593 50 50 ASN HB2 H 2.706 0.020 1 594 50 50 ASN HB3 H 2.707 0.020 1 595 50 50 ASN HD21 H 7.633 0.020 2 596 50 50 ASN HD22 H 6.878 0.020 2 597 50 50 ASN C C 176.454 0.400 1 598 50 50 ASN CA C 53.555 0.400 1 599 50 50 ASN CB C 39.036 0.400 1 600 50 50 ASN N N 117.993 0.400 1 601 50 50 ASN ND2 N 113.384 0.400 1 602 51 51 PHE H H 8.341 0.020 1 603 51 51 PHE HA H 4.758 0.020 1 604 51 51 PHE HB2 H 3.027 0.020 2 605 51 51 PHE HB3 H 2.967 0.020 2 606 51 51 PHE HD1 H 7.124 0.020 1 607 51 51 PHE HD2 H 7.124 0.020 1 608 51 51 PHE CA C 57.935 0.400 1 609 51 51 PHE CB C 38.975 0.400 1 610 51 51 PHE CD1 C 131.731 0.400 1 611 51 51 PHE CD2 C 131.836 0.400 1 612 51 51 PHE N N 120.700 0.400 1 613 52 52 GLU HA H 4.258 0.020 1 614 52 52 GLU HB2 H 1.656 0.020 2 615 52 52 GLU HB3 H 1.952 0.020 2 616 52 52 GLU HG2 H 2.100 0.020 2 617 52 52 GLU HG3 H 2.044 0.020 2 618 52 52 GLU C C 173.600 0.400 1 619 52 52 GLU CA C 56.254 0.400 1 620 52 52 GLU CB C 33.459 0.400 1 621 52 52 GLU CG C 36.666 0.400 1 622 53 53 LYS H H 7.962 0.020 1 623 53 53 LYS HA H 4.689 0.020 1 624 53 53 LYS HB2 H 0.111 0.020 2 625 53 53 LYS HB3 H 1.130 0.020 2 626 53 53 LYS HG2 H 1.087 0.020 2 627 53 53 LYS HG3 H 0.935 0.020 2 628 53 53 LYS HD2 H 1.480 0.020 2 629 53 53 LYS HD3 H 1.268 0.020 2 630 53 53 LYS HE2 H 2.628 0.020 2 631 53 53 LYS HE3 H 2.717 0.020 2 632 53 53 LYS C C 174.430 0.400 1 633 53 53 LYS CA C 55.356 0.400 1 634 53 53 LYS CB C 31.445 0.400 1 635 53 53 LYS CG C 24.593 0.400 1 636 53 53 LYS CD C 28.780 0.400 1 637 53 53 LYS CE C 41.700 0.400 1 638 53 53 LYS N N 119.964 0.400 1 639 54 54 ILE H H 8.804 0.020 1 640 54 54 ILE HA H 4.846 0.020 1 641 54 54 ILE HB H 1.681 0.020 1 642 54 54 ILE HG12 H 1.249 0.020 2 643 54 54 ILE HG13 H 0.911 0.020 2 644 54 54 ILE HG2 H 0.746 0.020 1 645 54 54 ILE HD1 H 0.635 0.020 1 646 54 54 ILE C C 173.089 0.400 1 647 54 54 ILE CA C 59.264 0.400 1 648 54 54 ILE CB C 41.953 0.400 1 649 54 54 ILE CG1 C 27.420 0.400 1 650 54 54 ILE CG2 C 17.835 0.400 1 651 54 54 ILE CD1 C 13.410 0.400 1 652 54 54 ILE N N 124.730 0.400 1 653 55 55 LEU H H 9.103 0.020 1 654 55 55 LEU HA H 5.641 0.020 1 655 55 55 LEU HB2 H 1.761 0.020 2 656 55 55 LEU HB3 H 1.320 0.020 2 657 55 55 LEU HG H 1.566 0.020 1 658 55 55 LEU HD1 H 0.684 0.020 2 659 55 55 LEU HD2 H 0.736 0.020 2 660 55 55 LEU C C 174.430 0.400 1 661 55 55 LEU CA C 53.502 0.400 1 662 55 55 LEU CB C 45.202 0.400 1 663 55 55 LEU CG C 27.373 0.400 1 664 55 55 LEU CD1 C 26.265 0.400 1 665 55 55 LEU CD2 C 26.632 0.400 1 666 55 55 LEU N N 130.086 0.400 1 667 56 56 ILE H H 9.182 0.020 1 668 56 56 ILE HA H 5.057 0.020 1 669 56 56 ILE HB H 1.688 0.020 1 670 56 56 ILE HG12 H 1.427 0.020 2 671 56 56 ILE HG13 H 0.958 0.020 2 672 56 56 ILE HG2 H 0.694 0.020 1 673 56 56 ILE HD1 H 0.661 0.020 1 674 56 56 ILE C C 174.089 0.400 1 675 56 56 ILE CA C 59.110 0.400 1 676 56 56 ILE CB C 39.823 0.400 1 677 56 56 ILE CG1 C 27.650 0.400 1 678 56 56 ILE CG2 C 17.086 0.400 1 679 56 56 ILE CD1 C 12.573 0.400 1 680 56 56 ILE N N 125.983 0.400 1 681 57 57 ILE H H 8.541 0.020 1 682 57 57 ILE HA H 4.912 0.020 1 683 57 57 ILE HB H 1.823 0.020 1 684 57 57 ILE HG12 H 1.460 0.020 2 685 57 57 ILE HG13 H 0.859 0.020 2 686 57 57 ILE HG2 H 0.840 0.020 1 687 57 57 ILE HD1 H 0.707 0.020 1 688 57 57 ILE C C 174.869 0.400 1 689 57 57 ILE CA C 59.255 0.400 1 690 57 57 ILE CB C 38.951 0.400 1 691 57 57 ILE CG1 C 27.650 0.400 1 692 57 57 ILE CG2 C 17.770 0.400 1 693 57 57 ILE CD1 C 13.942 0.400 1 694 57 57 ILE N N 127.241 0.400 1 695 58 58 SER H H 8.810 0.020 1 696 58 58 SER HA H 5.007 0.020 1 697 58 58 SER HB2 H 3.780 0.020 2 698 58 58 SER HB3 H 3.419 0.020 2 699 58 58 SER HG H 5.092 0.020 1 700 58 58 SER C C 174.211 0.400 1 701 58 58 SER CA C 56.727 0.400 1 702 58 58 SER CB C 66.615 0.400 1 703 58 58 SER N N 119.270 0.400 1 704 59 59 ASN H H 8.794 0.020 1 705 59 59 ASN HA H 4.711 0.020 1 706 59 59 ASN HB2 H 3.007 0.020 2 707 59 59 ASN HB3 H 2.870 0.020 2 708 59 59 ASN HD21 H 7.523 0.020 2 709 59 59 ASN HD22 H 6.755 0.020 2 710 59 59 ASN C C 174.795 0.400 1 711 59 59 ASN CA C 52.507 0.400 1 712 59 59 ASN CB C 38.962 0.400 1 713 59 59 ASN N N 122.382 0.400 1 714 59 59 ASN ND2 N 109.566 0.400 1 715 60 60 ASP H H 7.857 0.020 1 716 60 60 ASP HA H 4.863 0.020 1 717 60 60 ASP HB2 H 2.735 0.020 2 718 60 60 ASP HB3 H 2.568 0.020 2 719 60 60 ASP C C 176.015 0.400 1 720 60 60 ASP CA C 53.097 0.400 1 721 60 60 ASP CB C 42.949 0.400 1 722 60 60 ASP N N 119.744 0.400 1 723 61 61 LYS H H 8.904 0.020 1 724 61 61 LYS HA H 3.722 0.020 1 725 61 61 LYS HB2 H 1.517 0.020 2 726 61 61 LYS HB3 H 1.432 0.020 2 727 61 61 LYS HG2 H 1.029 0.020 2 728 61 61 LYS HG3 H 1.257 0.020 2 729 61 61 LYS HD2 H 1.173 0.020 2 730 61 61 LYS HD3 H 1.096 0.020 2 731 61 61 LYS HE2 H 2.686 0.020 2 732 61 61 LYS HE3 H 2.674 0.020 2 733 61 61 LYS C C 177.673 0.400 1 734 61 61 LYS CA C 59.632 0.400 1 735 61 61 LYS CB C 31.518 0.400 1 736 61 61 LYS CG C 24.910 0.400 1 737 61 61 LYS CD C 28.780 0.400 1 738 61 61 LYS CE C 41.780 0.400 1 739 61 61 LYS N N 125.818 0.400 1 740 62 62 GLN H H 8.434 0.020 1 741 62 62 GLN HA H 4.105 0.020 1 742 62 62 GLN HB2 H 2.167 0.020 1 743 62 62 GLN HB3 H 2.167 0.020 1 744 62 62 GLN HG2 H 2.413 0.020 1 745 62 62 GLN HG3 H 2.412 0.020 1 746 62 62 GLN HE21 H 7.847 0.020 2 747 62 62 GLN HE22 H 6.890 0.020 2 748 62 62 GLN C C 178.747 0.400 1 749 62 62 GLN CA C 58.301 0.400 1 750 62 62 GLN CB C 27.448 0.400 1 751 62 62 GLN CG C 33.720 0.400 1 752 62 62 GLN N N 118.918 0.400 1 753 62 62 GLN NE2 N 112.559 0.400 1 754 63 63 LEU H H 7.671 0.020 1 755 63 63 LEU HA H 4.134 0.020 1 756 63 63 LEU HB2 H 1.871 0.020 2 757 63 63 LEU HB3 H 1.426 0.020 2 758 63 63 LEU HG H 1.620 0.020 1 759 63 63 LEU HD1 H 0.741 0.020 2 760 63 63 LEU HD2 H 0.709 0.020 2 761 63 63 LEU C C 178.552 0.400 1 762 63 63 LEU CA C 56.643 0.400 1 763 63 63 LEU CB C 40.894 0.400 1 764 63 63 LEU CG C 26.770 0.400 1 765 63 63 LEU CD1 C 25.212 0.400 1 766 63 63 LEU CD2 C 22.932 0.400 1 767 63 63 LEU N N 120.071 0.400 1 768 64 64 LEU H H 7.626 0.020 1 769 64 64 LEU HA H 3.907 0.020 1 770 64 64 LEU HB2 H 1.789 0.020 2 771 64 64 LEU HB3 H 1.629 0.020 2 772 64 64 LEU HG H 1.642 0.020 1 773 64 64 LEU HD1 H 0.814 0.020 2 774 64 64 LEU HD2 H 0.783 0.020 2 775 64 64 LEU C C 172.526 0.400 1 776 64 64 LEU CA C 57.778 0.400 1 777 64 64 LEU CB C 41.350 0.400 1 778 64 64 LEU CG C 26.770 0.400 1 779 64 64 LEU CD1 C 24.933 0.400 1 780 64 64 LEU CD2 C 24.573 0.400 1 781 64 64 LEU N N 117.705 0.400 1 782 65 65 LYS H H 8.038 0.020 1 783 65 65 LYS HA H 3.794 0.020 1 784 65 65 LYS HB2 H 1.934 0.020 1 785 65 65 LYS HB3 H 1.933 0.020 1 786 65 65 LYS HG2 H 1.549 0.020 2 787 65 65 LYS HG3 H 1.344 0.020 2 788 65 65 LYS HD2 H 1.654 0.020 2 789 65 65 LYS HD3 H 1.651 0.020 2 790 65 65 LYS HE2 H 2.916 0.020 1 791 65 65 LYS HE3 H 2.916 0.020 1 792 65 65 LYS C C 178.479 0.400 1 793 65 65 LYS CA C 60.226 0.400 1 794 65 65 LYS CB C 32.266 0.400 1 795 65 65 LYS CG C 24.910 0.400 1 796 65 65 LYS CD C 29.497 0.400 1 797 65 65 LYS CE C 41.780 0.400 1 798 65 65 LYS N N 118.311 0.400 1 799 66 66 GLU H H 7.803 0.020 1 800 66 66 GLU HA H 4.026 0.020 1 801 66 66 GLU HB2 H 2.040 0.020 2 802 66 66 GLU HB3 H 2.093 0.020 2 803 66 66 GLU HG2 H 2.391 0.020 2 804 66 66 GLU HG3 H 2.187 0.020 2 805 66 66 GLU C C 178.893 0.400 1 806 66 66 GLU CA C 59.119 0.400 1 807 66 66 GLU CB C 29.262 0.400 1 808 66 66 GLU CG C 36.010 0.400 1 809 66 66 GLU N N 119.362 0.400 1 810 67 67 MET H H 8.394 0.020 1 811 67 67 MET HA H 3.948 0.020 1 812 67 67 MET HB2 H 2.203 0.020 2 813 67 67 MET HB3 H 2.049 0.020 2 814 67 67 MET HG2 H 2.567 0.020 2 815 67 67 MET HG3 H 2.395 0.020 2 816 67 67 MET HE H 1.880 0.020 1 817 67 67 MET C C 177.527 0.400 1 818 67 67 MET CA C 59.963 0.400 1 819 67 67 MET CB C 33.443 0.400 1 820 67 67 MET CG C 32.070 0.400 1 821 67 67 MET CE C 16.759 0.400 1 822 67 67 MET N N 118.398 0.400 1 823 68 68 LEU H H 8.471 0.020 1 824 68 68 LEU HA H 3.779 0.020 1 825 68 68 LEU HB2 H 1.747 0.020 2 826 68 68 LEU HB3 H 1.381 0.020 2 827 68 68 LEU HG H 1.588 0.020 1 828 68 68 LEU HD1 H 0.507 0.020 2 829 68 68 LEU HD2 H 0.384 0.020 2 830 68 68 LEU C C 178.869 0.400 1 831 68 68 LEU CA C 57.941 0.400 1 832 68 68 LEU CB C 40.875 0.400 1 833 68 68 LEU CG C 26.447 0.400 1 834 68 68 LEU CD1 C 25.266 0.400 1 835 68 68 LEU CD2 C 23.070 0.400 1 836 68 68 LEU N N 118.269 0.400 1 837 69 69 GLU H H 7.627 0.020 1 838 69 69 GLU HA H 4.055 0.020 1 839 69 69 GLU HB2 H 2.201 0.020 2 840 69 69 GLU HB3 H 2.089 0.020 2 841 69 69 GLU HG2 H 2.273 0.020 2 842 69 69 GLU HG3 H 2.437 0.020 2 843 69 69 GLU C C 179.063 0.400 1 844 69 69 GLU CA C 59.424 0.400 1 845 69 69 GLU CB C 29.140 0.400 1 846 69 69 GLU CG C 36.010 0.400 1 847 69 69 GLU N N 118.681 0.400 1 848 70 70 LEU H H 7.717 0.020 1 849 70 70 LEU HA H 4.161 0.020 1 850 70 70 LEU HB2 H 1.942 0.020 2 851 70 70 LEU HB3 H 1.570 0.020 2 852 70 70 LEU HG H 1.848 0.020 1 853 70 70 LEU HD1 H 0.906 0.020 2 854 70 70 LEU HD2 H 0.903 0.020 2 855 70 70 LEU C C 179.699 0.400 1 856 70 70 LEU CA C 57.774 0.400 1 857 70 70 LEU CB C 41.944 0.400 1 858 70 70 LEU CG C 26.770 0.400 1 859 70 70 LEU CD1 C 25.175 0.400 1 860 70 70 LEU CD2 C 23.168 0.400 1 861 70 70 LEU N N 119.503 0.400 1 862 71 71 ILE H H 8.598 0.020 1 863 71 71 ILE HA H 3.737 0.020 1 864 71 71 ILE HB H 1.896 0.020 1 865 71 71 ILE HG12 H 1.693 0.020 2 866 71 71 ILE HG13 H 1.022 0.020 2 867 71 71 ILE HG2 H 0.817 0.020 1 868 71 71 ILE HD1 H 0.654 0.020 1 869 71 71 ILE C C 178.357 0.400 1 870 71 71 ILE CA C 64.242 0.400 1 871 71 71 ILE CB C 37.901 0.400 1 872 71 71 ILE CG1 C 28.690 0.400 1 873 71 71 ILE CG2 C 18.372 0.400 1 874 71 71 ILE CD1 C 14.719 0.400 1 875 71 71 ILE N N 116.791 0.400 1 876 72 72 SER H H 8.023 0.020 1 877 72 72 SER HA H 4.365 0.020 1 878 72 72 SER HB2 H 4.122 0.020 1 879 72 72 SER HB3 H 4.122 0.020 1 880 72 72 SER C C 176.845 0.400 1 881 72 72 SER CA C 61.365 0.400 1 882 72 72 SER CB C 62.780 0.400 1 883 72 72 SER N N 116.517 0.400 1 884 73 73 LYS H H 7.723 0.020 1 885 73 73 LYS HA H 4.291 0.020 1 886 73 73 LYS HB2 H 1.895 0.020 1 887 73 73 LYS HB3 H 1.894 0.020 1 888 73 73 LYS HG2 H 1.597 0.020 2 889 73 73 LYS HG3 H 1.478 0.020 2 890 73 73 LYS HD2 H 1.684 0.020 1 891 73 73 LYS HD3 H 1.683 0.020 1 892 73 73 LYS HE2 H 2.982 0.020 2 893 73 73 LYS HE3 H 2.977 0.020 2 894 73 73 LYS C C 177.771 0.400 1 895 73 73 LYS CA C 57.476 0.400 1 896 73 73 LYS CB C 32.146 0.400 1 897 73 73 LYS CG C 24.910 0.400 1 898 73 73 LYS CD C 28.780 0.400 1 899 73 73 LYS CE C 41.780 0.400 1 900 73 73 LYS N N 120.731 0.400 1 901 74 74 LEU H H 7.609 0.020 1 902 74 74 LEU HA H 4.227 0.020 1 903 74 74 LEU HB2 H 1.466 0.020 2 904 74 74 LEU HB3 H 1.197 0.020 2 905 74 74 LEU HG H 1.703 0.020 1 906 74 74 LEU HD1 H 0.817 0.020 2 907 74 74 LEU HD2 H 0.819 0.020 2 908 74 74 LEU C C 177.332 0.400 1 909 74 74 LEU CA C 55.199 0.400 1 910 74 74 LEU CB C 41.486 0.400 1 911 74 74 LEU CG C 26.267 0.400 1 912 74 74 LEU CD1 C 25.818 0.400 1 913 74 74 LEU CD2 C 21.875 0.400 1 914 74 74 LEU N N 117.572 0.400 1 915 75 75 GLY H H 7.925 0.020 1 916 75 75 GLY HA2 H 3.836 0.020 2 917 75 75 GLY HA3 H 4.012 0.020 2 918 75 75 GLY C C 174.771 0.400 1 919 75 75 GLY CA C 45.842 0.400 1 920 75 75 GLY N N 105.991 0.400 1 921 76 76 TYR H H 7.366 0.020 1 922 76 76 TYR HA H 4.778 0.020 1 923 76 76 TYR HB2 H 2.664 0.020 2 924 76 76 TYR HB3 H 2.848 0.020 2 925 76 76 TYR HD1 H 6.856 0.020 1 926 76 76 TYR HD2 H 6.856 0.020 1 927 76 76 TYR HE1 H 6.715 0.020 1 928 76 76 TYR HE2 H 6.715 0.020 1 929 76 76 TYR C C 175.234 0.400 1 930 76 76 TYR CA C 55.504 0.400 1 931 76 76 TYR CB C 37.962 0.400 1 932 76 76 TYR CD1 C 132.040 0.400 1 933 76 76 TYR CD2 C 132.146 0.400 1 934 76 76 TYR CE1 C 118.075 0.400 1 935 76 76 TYR CE2 C 117.910 0.400 1 936 76 76 TYR N N 118.452 0.400 1 937 77 77 LYS H H 8.290 0.020 1 938 77 77 LYS HA H 4.548 0.020 1 939 77 77 LYS HB2 H 1.843 0.020 2 940 77 77 LYS HB3 H 1.841 0.020 2 941 77 77 LYS HG2 H 1.355 0.020 2 942 77 77 LYS HG3 H 1.171 0.020 2 943 77 77 LYS HD2 H 1.624 0.020 1 944 77 77 LYS HD3 H 1.623 0.020 1 945 77 77 LYS HE2 H 2.825 0.020 2 946 77 77 LYS HE3 H 2.576 0.020 2 947 77 77 LYS C C 174.138 0.400 1 948 77 77 LYS CA C 55.070 0.400 1 949 77 77 LYS CB C 32.217 0.400 1 950 77 77 LYS CG C 24.491 0.400 1 951 77 77 LYS CD C 28.205 0.400 1 952 77 77 LYS CE C 41.931 0.400 1 953 77 77 LYS N N 122.866 0.400 1 954 78 78 VAL H H 7.830 0.020 1 955 78 78 VAL HA H 5.166 0.020 1 956 78 78 VAL HB H 1.557 0.020 1 957 78 78 VAL HG1 H 0.615 0.020 2 958 78 78 VAL HG2 H 0.725 0.020 2 959 78 78 VAL C C 174.162 0.400 1 960 78 78 VAL CA C 60.229 0.400 1 961 78 78 VAL CB C 34.355 0.400 1 962 78 78 VAL CG1 C 21.108 0.400 1 963 78 78 VAL CG2 C 22.145 0.400 1 964 78 78 VAL N N 124.071 0.400 1 965 79 79 PHE H H 8.374 0.020 1 966 79 79 PHE HA H 4.567 0.020 1 967 79 79 PHE HB2 H 1.042 0.020 2 968 79 79 PHE HB3 H 2.075 0.020 2 969 79 79 PHE HD1 H 6.720 0.020 1 970 79 79 PHE HD2 H 6.720 0.020 1 971 79 79 PHE HE1 H 7.097 0.020 1 972 79 79 PHE HE2 H 7.097 0.020 1 973 79 79 PHE HZ H 6.990 0.020 1 974 79 79 PHE C C 173.357 0.400 1 975 79 79 PHE CA C 55.953 0.400 1 976 79 79 PHE CB C 40.184 0.400 1 977 79 79 PHE CD1 C 131.806 0.400 1 978 79 79 PHE CD2 C 131.806 0.400 1 979 79 79 PHE CE1 C 130.139 0.400 1 980 79 79 PHE CE2 C 130.226 0.400 1 981 79 79 PHE CZ C 128.170 0.400 1 982 79 79 PHE N N 126.174 0.400 1 983 80 80 LEU H H 8.601 0.020 1 984 80 80 LEU HA H 5.546 0.020 1 985 80 80 LEU HB2 H 1.753 0.020 2 986 80 80 LEU HB3 H 1.288 0.020 2 987 80 80 LEU HG H 1.441 0.020 1 988 80 80 LEU HD1 H 0.775 0.020 1 989 80 80 LEU HD2 H 0.776 0.020 1 990 80 80 LEU C C 173.503 0.400 1 991 80 80 LEU CA C 53.998 0.400 1 992 80 80 LEU CB C 45.667 0.400 1 993 80 80 LEU CG C 28.308 0.400 1 994 80 80 LEU CD1 C 25.505 0.400 1 995 80 80 LEU CD2 C 27.658 0.400 1 996 80 80 LEU N N 123.959 0.400 1 997 81 81 LEU H H 9.063 0.020 1 998 81 81 LEU HA H 5.269 0.020 1 999 81 81 LEU HB2 H 1.919 0.020 2 1000 81 81 LEU HB3 H 1.356 0.020 2 1001 81 81 LEU HG H 1.346 0.020 1 1002 81 81 LEU HD1 H 0.789 0.020 2 1003 81 81 LEU HD2 H 0.706 0.020 2 1004 81 81 LEU C C 173.649 0.400 1 1005 81 81 LEU CA C 53.064 0.400 1 1006 81 81 LEU CB C 45.777 0.400 1 1007 81 81 LEU CG C 27.360 0.400 1 1008 81 81 LEU CD1 C 24.934 0.400 1 1009 81 81 LEU CD2 C 25.856 0.400 1 1010 81 81 LEU N N 126.694 0.400 1 1011 82 82 LEU H H 8.864 0.020 1 1012 82 82 LEU HA H 4.911 0.020 1 1013 82 82 LEU HB2 H 1.621 0.020 2 1014 82 82 LEU HB3 H 1.736 0.020 2 1015 82 82 LEU HG H 1.598 0.020 1 1016 82 82 LEU HD1 H 0.778 0.020 2 1017 82 82 LEU HD2 H 0.825 0.020 2 1018 82 82 LEU C C 174.479 0.400 1 1019 82 82 LEU CA C 53.135 0.400 1 1020 82 82 LEU CB C 44.222 0.400 1 1021 82 82 LEU CG C 26.760 0.400 1 1022 82 82 LEU CD1 C 26.011 0.400 1 1023 82 82 LEU CD2 C 23.860 0.400 1 1024 82 82 LEU N N 124.888 0.400 1 1025 83 83 GLN H H 8.437 0.020 1 1026 83 83 GLN HA H 5.260 0.020 1 1027 83 83 GLN HB2 H 2.212 0.020 2 1028 83 83 GLN HB3 H 1.420 0.020 2 1029 83 83 GLN HG2 H 2.336 0.020 2 1030 83 83 GLN HG3 H 2.117 0.020 2 1031 83 83 GLN HE21 H 7.201 0.020 1 1032 83 83 GLN HE22 H 7.200 0.020 1 1033 83 83 GLN C C 174.333 0.400 1 1034 83 83 GLN CA C 54.586 0.400 1 1035 83 83 GLN CB C 29.870 0.400 1 1036 83 83 GLN CG C 33.720 0.400 1 1037 83 83 GLN N N 122.153 0.400 1 1038 83 83 GLN NE2 N 110.447 0.400 1 1039 84 84 ASP H H 8.205 0.020 1 1040 84 84 ASP HA H 4.502 0.020 1 1041 84 84 ASP HB2 H 2.588 0.020 2 1042 84 84 ASP HB3 H 2.664 0.020 2 1043 84 84 ASP C C 174.308 0.400 1 1044 84 84 ASP CA C 54.015 0.400 1 1045 84 84 ASP CB C 43.771 0.400 1 1046 84 84 ASP N N 124.451 0.400 1 1047 85 85 GLN H H 8.617 0.020 1 1048 85 85 GLN HA H 4.334 0.020 1 1049 85 85 GLN HB2 H 2.173 0.020 2 1050 85 85 GLN HB3 H 2.040 0.020 2 1051 85 85 GLN HG2 H 2.407 0.020 2 1052 85 85 GLN HG3 H 2.405 0.020 2 1053 85 85 GLN HE21 H 7.624 0.020 2 1054 85 85 GLN HE22 H 6.895 0.020 2 1055 85 85 GLN C C 175.431 0.400 1 1056 85 85 GLN CA C 56.595 0.400 1 1057 85 85 GLN CB C 29.334 0.400 1 1058 85 85 GLN CG C 33.720 0.400 1 1059 85 85 GLN N N 120.202 0.400 1 1060 85 85 GLN NE2 N 112.150 0.400 1 1061 86 86 ASP H H 8.691 0.020 1 1062 86 86 ASP HA H 4.685 0.020 1 1063 86 86 ASP HB2 H 2.927 0.020 2 1064 86 86 ASP HB3 H 2.566 0.020 2 1065 86 86 ASP C C 175.747 0.400 1 1066 86 86 ASP CA C 53.512 0.400 1 1067 86 86 ASP CB C 40.957 0.400 1 1068 86 86 ASP N N 120.508 0.400 1 1069 87 87 GLU H H 8.642 0.020 1 1070 87 87 GLU HA H 4.035 0.020 1 1071 87 87 GLU HB2 H 2.094 0.020 2 1072 87 87 GLU HB3 H 2.040 0.020 2 1073 87 87 GLU HG2 H 2.295 0.020 1 1074 87 87 GLU HG3 H 2.295 0.020 1 1075 87 87 GLU C C 177.771 0.400 1 1076 87 87 GLU CA C 58.522 0.400 1 1077 87 87 GLU CB C 29.575 0.400 1 1078 87 87 GLU CG C 36.010 0.400 1 1079 87 87 GLU N N 123.604 0.400 1 1080 88 88 ASN H H 8.527 0.020 1 1081 88 88 ASN HA H 4.561 0.020 1 1082 88 88 ASN HB2 H 2.850 0.020 2 1083 88 88 ASN HB3 H 2.905 0.020 2 1084 88 88 ASN HD21 H 7.890 0.020 2 1085 88 88 ASN HD22 H 7.028 0.020 2 1086 88 88 ASN C C 177.089 0.400 1 1087 88 88 ASN CA C 55.642 0.400 1 1088 88 88 ASN CB C 38.166 0.400 1 1089 88 88 ASN N N 118.838 0.400 1 1090 88 88 ASN ND2 N 114.317 0.400 1 1091 89 89 GLU H H 8.221 0.020 1 1092 89 89 GLU HA H 4.147 0.020 1 1093 89 89 GLU HB2 H 2.040 0.020 1 1094 89 89 GLU HB3 H 2.040 0.020 1 1095 89 89 GLU HG2 H 2.263 0.020 2 1096 89 89 GLU HG3 H 2.311 0.020 2 1097 89 89 GLU C C 178.357 0.400 1 1098 89 89 GLU CA C 58.251 0.400 1 1099 89 89 GLU CB C 29.244 0.400 1 1100 89 89 GLU CG C 36.010 0.400 1 1101 89 89 GLU N N 120.947 0.400 1 1102 90 90 LEU H H 8.047 0.020 1 1103 90 90 LEU HA H 4.205 0.020 1 1104 90 90 LEU HB2 H 1.776 0.020 2 1105 90 90 LEU HB3 H 1.722 0.020 2 1106 90 90 LEU HG H 1.639 0.020 1 1107 90 90 LEU HD1 H 0.903 0.020 2 1108 90 90 LEU HD2 H 0.882 0.020 2 1109 90 90 LEU C C 177.917 0.400 1 1110 90 90 LEU CA C 56.944 0.400 1 1111 90 90 LEU CB C 42.456 0.400 1 1112 90 90 LEU CG C 26.770 0.400 1 1113 90 90 LEU CD1 C 24.861 0.400 1 1114 90 90 LEU CD2 C 24.744 0.400 1 1115 90 90 LEU N N 119.582 0.400 1 1116 91 91 GLU H H 7.940 0.020 1 1117 91 91 GLU HA H 4.073 0.020 1 1118 91 91 GLU HB2 H 2.125 0.020 2 1119 91 91 GLU HB3 H 2.069 0.020 2 1120 91 91 GLU HG2 H 2.417 0.020 2 1121 91 91 GLU HG3 H 2.287 0.020 2 1122 91 91 GLU C C 178.284 0.400 1 1123 91 91 GLU CA C 59.129 0.400 1 1124 91 91 GLU CB C 28.970 0.400 1 1125 91 91 GLU CG C 35.054 0.400 1 1126 91 91 GLU N N 119.029 0.400 1 1127 92 92 GLU H H 8.088 0.020 1 1128 92 92 GLU HA H 4.032 0.020 1 1129 92 92 GLU HB2 H 2.053 0.020 2 1130 92 92 GLU HB3 H 2.107 0.020 2 1131 92 92 GLU HG2 H 2.316 0.020 2 1132 92 92 GLU HG3 H 2.265 0.020 2 1133 92 92 GLU C C 178.103 0.400 1 1134 92 92 GLU CA C 59.252 0.400 1 1135 92 92 GLU CB C 28.932 0.400 1 1136 92 92 GLU CG C 36.010 0.400 1 1137 92 92 GLU N N 118.667 0.400 1 1138 93 93 PHE H H 8.103 0.020 1 1139 93 93 PHE HA H 4.340 0.020 1 1140 93 93 PHE HB2 H 3.295 0.020 2 1141 93 93 PHE HB3 H 3.036 0.020 2 1142 93 93 PHE HD1 H 7.221 0.020 1 1143 93 93 PHE HD2 H 7.221 0.020 1 1144 93 93 PHE HE1 H 7.136 0.020 1 1145 93 93 PHE HE2 H 7.136 0.020 1 1146 93 93 PHE HZ H 7.083 0.020 1 1147 93 93 PHE C C 176.894 0.400 1 1148 93 93 PHE CA C 60.445 0.400 1 1149 93 93 PHE CB C 38.987 0.400 1 1150 93 93 PHE CD1 C 131.517 0.400 1 1151 93 93 PHE CD2 C 131.641 0.400 1 1152 93 93 PHE CE1 C 130.552 0.400 1 1153 93 93 PHE CE2 C 130.600 0.400 1 1154 93 93 PHE CZ C 129.169 0.400 1 1155 93 93 PHE N N 120.118 0.400 1 1156 94 94 LYS H H 8.606 0.020 1 1157 94 94 LYS HA H 3.617 0.020 1 1158 94 94 LYS HB2 H 2.070 0.020 2 1159 94 94 LYS HB3 H 1.735 0.020 2 1160 94 94 LYS HG2 H 1.369 0.020 2 1161 94 94 LYS HG3 H 1.321 0.020 2 1162 94 94 LYS HD2 H 1.537 0.020 1 1163 94 94 LYS HD3 H 1.537 0.020 1 1164 94 94 LYS HE2 H 3.019 0.020 2 1165 94 94 LYS HE3 H 2.917 0.020 2 1166 94 94 LYS C C 177.600 0.400 1 1167 94 94 LYS CA C 60.076 0.400 1 1168 94 94 LYS CB C 32.465 0.400 1 1169 94 94 LYS CG C 24.715 0.400 1 1170 94 94 LYS CD C 30.102 0.400 1 1171 94 94 LYS CE C 41.780 0.400 1 1172 94 94 LYS N N 118.941 0.400 1 1173 95 95 ARG H H 8.159 0.020 1 1174 95 95 ARG HA H 4.150 0.020 1 1175 95 95 ARG HB2 H 1.897 0.020 2 1176 95 95 ARG HB3 H 1.970 0.020 2 1177 95 95 ARG HG2 H 1.876 0.020 2 1178 95 95 ARG HG3 H 1.675 0.020 2 1179 95 95 ARG HD2 H 3.222 0.020 1 1180 95 95 ARG HD3 H 3.223 0.020 1 1181 95 95 ARG C C 179.404 0.400 1 1182 95 95 ARG CA C 59.103 0.400 1 1183 95 95 ARG CB C 29.819 0.400 1 1184 95 95 ARG CG C 27.310 0.400 1 1185 95 95 ARG CD C 43.413 0.400 1 1186 95 95 ARG N N 117.194 0.400 1 1187 96 96 LYS H H 7.786 0.020 1 1188 96 96 LYS HA H 4.065 0.020 1 1189 96 96 LYS HB2 H 1.901 0.020 2 1190 96 96 LYS HB3 H 1.971 0.020 2 1191 96 96 LYS HG2 H 1.440 0.020 2 1192 96 96 LYS HG3 H 1.570 0.020 2 1193 96 96 LYS HD2 H 1.680 0.020 2 1194 96 96 LYS HD3 H 1.682 0.020 2 1195 96 96 LYS HE2 H 2.930 0.020 1 1196 96 96 LYS HE3 H 2.930 0.020 1 1197 96 96 LYS C C 179.034 0.400 1 1198 96 96 LYS CA C 58.934 0.400 1 1199 96 96 LYS CB C 32.069 0.400 1 1200 96 96 LYS CG C 24.910 0.400 1 1201 96 96 LYS CD C 28.889 0.400 1 1202 96 96 LYS CE C 41.780 0.400 1 1203 96 96 LYS N N 119.582 0.400 1 1204 97 97 ILE H H 7.831 0.020 1 1205 97 97 ILE HA H 3.938 0.020 1 1206 97 97 ILE HB H 1.808 0.020 1 1207 97 97 ILE HG12 H 1.003 0.020 2 1208 97 97 ILE HG13 H 0.925 0.020 2 1209 97 97 ILE HG2 H 0.682 0.020 1 1210 97 97 ILE HD1 H 0.363 0.020 1 1211 97 97 ILE C C 178.284 0.400 1 1212 97 97 ILE CA C 62.569 0.400 1 1213 97 97 ILE CB C 37.206 0.400 1 1214 97 97 ILE CG1 C 27.265 0.400 1 1215 97 97 ILE CG2 C 18.753 0.400 1 1216 97 97 ILE CD1 C 11.899 0.400 1 1217 97 97 ILE N N 118.550 0.400 1 1218 98 98 GLU H H 8.670 0.020 1 1219 98 98 GLU HA H 4.336 0.020 1 1220 98 98 GLU HB2 H 2.179 0.020 2 1221 98 98 GLU HB3 H 2.053 0.020 2 1222 98 98 GLU HG2 H 2.377 0.020 2 1223 98 98 GLU HG3 H 2.437 0.020 2 1224 98 98 GLU C C 180.040 0.400 1 1225 98 98 GLU CA C 58.950 0.400 1 1226 98 98 GLU CB C 29.435 0.400 1 1227 98 98 GLU CG C 36.433 0.400 1 1228 98 98 GLU N N 121.984 0.400 1 1229 99 99 SER H H 8.099 0.020 1 1230 99 99 SER HA H 4.343 0.020 1 1231 99 99 SER HB2 H 3.996 0.020 1 1232 99 99 SER HB3 H 3.996 0.020 1 1233 99 99 SER C C 174.820 0.400 1 1234 99 99 SER CA C 60.410 0.400 1 1235 99 99 SER CB C 62.680 0.400 1 1236 99 99 SER N N 115.499 0.400 1 1237 100 100 GLN H H 7.623 0.020 1 1238 100 100 GLN HA H 4.310 0.020 1 1239 100 100 GLN HB2 H 2.210 0.020 2 1240 100 100 GLN HB3 H 2.048 0.020 2 1241 100 100 GLN HG2 H 2.441 0.020 2 1242 100 100 GLN HG3 H 2.351 0.020 2 1243 100 100 GLN HE21 H 7.286 0.020 2 1244 100 100 GLN HE22 H 6.755 0.020 2 1245 100 100 GLN C C 175.857 0.400 1 1246 100 100 GLN CA C 55.926 0.400 1 1247 100 100 GLN CB C 29.212 0.400 1 1248 100 100 GLN CG C 34.179 0.400 1 1249 100 100 GLN N N 119.301 0.400 1 1250 100 100 GLN NE2 N 110.232 0.400 1 1251 101 101 GLY H H 7.945 0.020 1 1252 101 101 GLY HA2 H 3.722 0.020 2 1253 101 101 GLY HA3 H 4.009 0.020 2 1254 101 101 GLY C C 173.748 0.400 1 1255 101 101 GLY CA C 45.203 0.400 1 1256 101 101 GLY N N 105.765 0.400 1 1257 102 102 TYR H H 6.890 0.020 1 1258 102 102 TYR HA H 4.672 0.020 1 1259 102 102 TYR HB2 H 2.472 0.020 2 1260 102 102 TYR HB3 H 2.751 0.020 2 1261 102 102 TYR HD1 H 6.984 0.020 1 1262 102 102 TYR HD2 H 6.984 0.020 1 1263 102 102 TYR HE1 H 6.716 0.020 1 1264 102 102 TYR HE2 H 6.716 0.020 1 1265 102 102 TYR C C 174.747 0.400 1 1266 102 102 TYR CA C 56.254 0.400 1 1267 102 102 TYR CB C 39.048 0.400 1 1268 102 102 TYR CD1 C 132.425 0.400 1 1269 102 102 TYR CD2 C 132.425 0.400 1 1270 102 102 TYR CE1 C 118.203 0.400 1 1271 102 102 TYR CE2 C 118.264 0.400 1 1272 102 102 TYR N N 117.993 0.400 1 1273 103 103 GLU H H 8.318 0.020 1 1274 103 103 GLU HA H 4.507 0.020 1 1275 103 103 GLU HB2 H 2.087 0.020 2 1276 103 103 GLU HB3 H 1.987 0.020 2 1277 103 103 GLU HG2 H 2.256 0.020 2 1278 103 103 GLU HG3 H 2.323 0.020 2 1279 103 103 GLU C C 174.162 0.400 1 1280 103 103 GLU CA C 56.384 0.400 1 1281 103 103 GLU CB C 30.371 0.400 1 1282 103 103 GLU CG C 36.249 0.400 1 1283 103 103 GLU N N 122.864 0.400 1 1284 104 104 VAL H H 8.651 0.020 1 1285 104 104 VAL HA H 5.228 0.020 1 1286 104 104 VAL HB H 1.946 0.020 1 1287 104 104 VAL HG1 H 0.929 0.020 2 1288 104 104 VAL HG2 H 0.884 0.020 2 1289 104 104 VAL C C 174.235 0.400 1 1290 104 104 VAL CA C 59.280 0.400 1 1291 104 104 VAL CB C 34.167 0.400 1 1292 104 104 VAL CG1 C 20.686 0.400 1 1293 104 104 VAL CG2 C 22.008 0.400 1 1294 104 104 VAL N N 124.342 0.400 1 1295 105 105 ARG H H 8.705 0.020 1 1296 105 105 ARG HA H 4.915 0.020 1 1297 105 105 ARG HB2 H 1.857 0.020 2 1298 105 105 ARG HB3 H 1.816 0.020 2 1299 105 105 ARG HG2 H 1.805 0.020 2 1300 105 105 ARG HG3 H 1.752 0.020 2 1301 105 105 ARG HD2 H 3.515 0.020 2 1302 105 105 ARG HD3 H 3.339 0.020 2 1303 105 105 ARG HE H 7.599 0.020 1 1304 105 105 ARG C C 173.917 0.400 1 1305 105 105 ARG CA C 52.465 0.400 1 1306 105 105 ARG CB C 32.955 0.400 1 1307 105 105 ARG CG C 26.576 0.400 1 1308 105 105 ARG CD C 41.442 0.400 1 1309 105 105 ARG N N 124.856 0.400 1 1310 105 105 ARG NE N 82.387 0.400 1 1311 106 106 LYS H H 8.807 0.020 1 1312 106 106 LYS HA H 5.578 0.020 1 1313 106 106 LYS HB2 H 1.716 0.020 2 1314 106 106 LYS HB3 H 1.714 0.020 2 1315 106 106 LYS HG2 H 1.460 0.020 2 1316 106 106 LYS HG3 H 1.402 0.020 2 1317 106 106 LYS HD2 H 1.561 0.020 1 1318 106 106 LYS HD3 H 1.562 0.020 1 1319 106 106 LYS HE2 H 2.952 0.020 1 1320 106 106 LYS HE3 H 2.953 0.020 1 1321 106 106 LYS C C 174.820 0.400 1 1322 106 106 LYS CA C 53.868 0.400 1 1323 106 106 LYS CB C 35.299 0.400 1 1324 106 106 LYS CG C 24.003 0.400 1 1325 106 106 LYS CD C 29.231 0.400 1 1326 106 106 LYS CE C 41.780 0.400 1 1327 106 106 LYS N N 121.499 0.400 1 1328 107 107 VAL H H 8.555 0.020 1 1329 107 107 VAL HA H 4.615 0.020 1 1330 107 107 VAL HB H 2.116 0.020 1 1331 107 107 VAL HG1 H 0.763 0.020 2 1332 107 107 VAL HG2 H 0.868 0.020 2 1333 107 107 VAL C C 173.332 0.400 1 1334 107 107 VAL CA C 60.222 0.400 1 1335 107 107 VAL CB C 35.234 0.400 1 1336 107 107 VAL CG1 C 21.723 0.400 1 1337 107 107 VAL CG2 C 20.759 0.400 1 1338 107 107 VAL N N 118.792 0.400 1 1339 108 108 THR H H 8.604 0.020 1 1340 108 108 THR HA H 4.781 0.020 1 1341 108 108 THR HB H 4.218 0.020 1 1342 108 108 THR HG2 H 1.248 0.020 1 1343 108 108 THR C C 174.625 0.400 1 1344 108 108 THR CA C 62.221 0.400 1 1345 108 108 THR CB C 69.975 0.400 1 1346 108 108 THR CG2 C 21.440 0.400 1 1347 108 108 THR N N 114.072 0.400 1 1348 109 109 ASP H H 8.036 0.020 1 1349 109 109 ASP HA H 4.738 0.020 1 1350 109 109 ASP HB2 H 2.816 0.020 2 1351 109 109 ASP HB3 H 2.729 0.020 2 1352 109 109 ASP C C 175.796 0.400 1 1353 109 109 ASP CA C 53.849 0.400 1 1354 109 109 ASP CB C 43.688 0.400 1 1355 109 109 ASP N N 122.574 0.400 1 1356 110 110 ASP H H 8.696 0.020 1 1357 110 110 ASP HA H 4.095 0.020 1 1358 110 110 ASP HB2 H 2.416 0.020 2 1359 110 110 ASP HB3 H 2.681 0.020 2 1360 110 110 ASP C C 177.527 0.400 1 1361 110 110 ASP CA C 57.388 0.400 1 1362 110 110 ASP CB C 40.301 0.400 1 1363 110 110 ASP N N 122.852 0.400 1 1364 111 111 GLU H H 8.213 0.020 1 1365 111 111 GLU HA H 3.988 0.020 1 1366 111 111 GLU HB2 H 2.099 0.020 2 1367 111 111 GLU HB3 H 2.023 0.020 2 1368 111 111 GLU HG2 H 2.287 0.020 2 1369 111 111 GLU HG3 H 2.269 0.020 2 1370 111 111 GLU C C 179.942 0.400 1 1371 111 111 GLU CA C 59.357 0.400 1 1372 111 111 GLU CB C 28.496 0.400 1 1373 111 111 GLU CG C 36.010 0.400 1 1374 111 111 GLU N N 119.144 0.400 1 1375 112 112 GLU H H 8.234 0.020 1 1376 112 112 GLU HA H 3.997 0.020 1 1377 112 112 GLU HB2 H 2.084 0.020 1 1378 112 112 GLU HB3 H 2.083 0.020 1 1379 112 112 GLU HG2 H 2.337 0.020 1 1380 112 112 GLU HG3 H 2.338 0.020 1 1381 112 112 GLU C C 178.430 0.400 1 1382 112 112 GLU CA C 58.749 0.400 1 1383 112 112 GLU CB C 29.194 0.400 1 1384 112 112 GLU CG C 36.010 0.400 1 1385 112 112 GLU N N 121.400 0.400 1 1386 113 113 ALA H H 8.118 0.020 1 1387 113 113 ALA HA H 3.800 0.020 1 1388 113 113 ALA HB H 1.410 0.020 1 1389 113 113 ALA C C 178.430 0.400 1 1390 113 113 ALA CA C 55.382 0.400 1 1391 113 113 ALA CB C 18.602 0.400 1 1392 113 113 ALA N N 120.316 0.400 1 1393 114 114 LEU H H 7.743 0.020 1 1394 114 114 LEU HA H 3.713 0.020 1 1395 114 114 LEU HB2 H 1.735 0.020 2 1396 114 114 LEU HB3 H 1.397 0.020 2 1397 114 114 LEU HG H 1.651 0.020 1 1398 114 114 LEU HD1 H 0.805 0.020 2 1399 114 114 LEU HD2 H 0.670 0.020 2 1400 114 114 LEU C C 178.431 0.400 1 1401 114 114 LEU CA C 57.675 0.400 1 1402 114 114 LEU CB C 40.936 0.400 1 1403 114 114 LEU CG C 26.770 0.400 1 1404 114 114 LEU CD1 C 24.730 0.400 1 1405 114 114 LEU CD2 C 23.240 0.400 1 1406 114 114 LEU N N 116.901 0.400 1 1407 115 115 LYS H H 7.617 0.020 1 1408 115 115 LYS HA H 3.800 0.020 1 1409 115 115 LYS HB2 H 1.928 0.020 2 1410 115 115 LYS HB3 H 1.934 0.020 2 1411 115 115 LYS HG2 H 1.561 0.020 2 1412 115 115 LYS HG3 H 1.300 0.020 2 1413 115 115 LYS HD2 H 1.656 0.020 2 1414 115 115 LYS HD3 H 1.659 0.020 2 1415 115 115 LYS HE2 H 2.909 0.020 1 1416 115 115 LYS HE3 H 2.909 0.020 1 1417 115 115 LYS C C 179.404 0.400 1 1418 115 115 LYS CA C 59.883 0.400 1 1419 115 115 LYS CB C 32.178 0.400 1 1420 115 115 LYS CG C 24.910 0.400 1 1421 115 115 LYS CD C 29.549 0.400 1 1422 115 115 LYS CE C 41.780 0.400 1 1423 115 115 LYS N N 119.066 0.400 1 1424 116 116 ILE H H 8.004 0.020 1 1425 116 116 ILE HA H 3.460 0.020 1 1426 116 116 ILE HB H 1.630 0.020 1 1427 116 116 ILE HG12 H 1.584 0.020 2 1428 116 116 ILE HG13 H 0.970 0.020 2 1429 116 116 ILE HG2 H 0.043 0.020 1 1430 116 116 ILE HD1 H 0.680 0.020 1 1431 116 116 ILE C C 177.016 0.400 1 1432 116 116 ILE CA C 64.122 0.400 1 1433 116 116 ILE CB C 36.323 0.400 1 1434 116 116 ILE CG1 C 28.888 0.400 1 1435 116 116 ILE CG2 C 18.105 0.400 1 1436 116 116 ILE CD1 C 13.410 0.400 1 1437 116 116 ILE N N 120.613 0.400 1 1438 117 117 VAL H H 8.121 0.020 1 1439 117 117 VAL HA H 3.260 0.020 1 1440 117 117 VAL HB H 2.047 0.020 1 1441 117 117 VAL HG1 H 0.721 0.020 2 1442 117 117 VAL HG2 H 0.865 0.020 2 1443 117 117 VAL C C 177.746 0.400 1 1444 117 117 VAL CA C 67.505 0.400 1 1445 117 117 VAL CB C 30.753 0.400 1 1446 117 117 VAL CG1 C 21.310 0.400 1 1447 117 117 VAL CG2 C 23.986 0.400 1 1448 117 117 VAL N N 120.234 0.400 1 1449 118 118 ARG H H 8.026 0.020 1 1450 118 118 ARG HA H 3.893 0.020 1 1451 118 118 ARG HB2 H 1.799 0.020 2 1452 118 118 ARG HB3 H 1.871 0.020 2 1453 118 118 ARG HG2 H 1.729 0.020 2 1454 118 118 ARG HG3 H 1.483 0.020 2 1455 118 118 ARG HD2 H 3.151 0.020 2 1456 118 118 ARG HD3 H 2.971 0.020 2 1457 118 118 ARG HE H 7.666 0.020 1 1458 118 118 ARG C C 178.966 0.400 1 1459 118 118 ARG CA C 60.169 0.400 1 1460 118 118 ARG CB C 29.702 0.400 1 1461 118 118 ARG CG C 28.010 0.400 1 1462 118 118 ARG CD C 43.758 0.400 1 1463 118 118 ARG N N 118.415 0.400 1 1464 118 118 ARG NE N 85.297 0.400 1 1465 119 119 GLU H H 7.918 0.020 1 1466 119 119 GLU HA H 4.027 0.020 1 1467 119 119 GLU HB2 H 2.117 0.020 2 1468 119 119 GLU HB3 H 2.114 0.020 2 1469 119 119 GLU HG2 H 2.076 0.020 2 1470 119 119 GLU HG3 H 2.459 0.020 2 1471 119 119 GLU C C 179.429 0.400 1 1472 119 119 GLU CA C 59.530 0.400 1 1473 119 119 GLU CB C 28.961 0.400 1 1474 119 119 GLU CG C 36.010 0.400 1 1475 119 119 GLU N N 122.419 0.400 1 1476 120 120 PHE H H 8.826 0.020 1 1477 120 120 PHE HA H 4.022 0.020 1 1478 120 120 PHE HB2 H 3.218 0.020 2 1479 120 120 PHE HB3 H 2.343 0.020 2 1480 120 120 PHE HD1 H 6.789 0.020 1 1481 120 120 PHE HD2 H 6.789 0.020 1 1482 120 120 PHE HE1 H 7.137 0.020 1 1483 120 120 PHE HE2 H 7.137 0.020 1 1484 120 120 PHE HZ H 7.019 0.020 1 1485 120 120 PHE C C 177.698 0.400 1 1486 120 120 PHE CA C 56.868 0.400 1 1487 120 120 PHE CB C 36.753 0.400 1 1488 120 120 PHE CD1 C 129.643 0.400 1 1489 120 120 PHE CD2 C 129.603 0.400 1 1490 120 120 PHE CE1 C 131.362 0.400 1 1491 120 120 PHE CE2 C 131.152 0.400 1 1492 120 120 PHE CZ C 129.438 0.400 1 1493 120 120 PHE N N 119.597 0.400 1 1494 121 121 MET H H 8.317 0.020 1 1495 121 121 MET HA H 3.931 0.020 1 1496 121 121 MET HB2 H 2.290 0.020 2 1497 121 121 MET HB3 H 2.077 0.020 2 1498 121 121 MET HG2 H 1.917 0.020 2 1499 121 121 MET HG3 H 2.625 0.020 2 1500 121 121 MET HE H 1.830 0.020 1 1501 121 121 MET C C 179.577 0.400 1 1502 121 121 MET CA C 59.785 0.400 1 1503 121 121 MET CB C 33.643 0.400 1 1504 121 121 MET CG C 31.222 0.400 1 1505 121 121 MET CE C 16.539 0.400 1 1506 121 121 MET N N 116.596 0.400 1 1507 122 122 GLN H H 8.054 0.020 1 1508 122 122 GLN HA H 4.135 0.020 1 1509 122 122 GLN HB2 H 2.241 0.020 1 1510 122 122 GLN HB3 H 2.241 0.020 1 1511 122 122 GLN HG2 H 2.406 0.020 2 1512 122 122 GLN HG3 H 2.521 0.020 2 1513 122 122 GLN HE21 H 7.466 0.020 2 1514 122 122 GLN HE22 H 6.831 0.020 2 1515 122 122 GLN C C 178.893 0.400 1 1516 122 122 GLN CA C 58.745 0.400 1 1517 122 122 GLN CB C 28.020 0.400 1 1518 122 122 GLN CG C 33.526 0.400 1 1519 122 122 GLN N N 120.565 0.400 1 1520 122 122 GLN NE2 N 111.549 0.400 1 1521 123 123 LYS H H 8.400 0.020 1 1522 123 123 LYS HA H 4.025 0.020 1 1523 123 123 LYS HB2 H 1.934 0.020 2 1524 123 123 LYS HB3 H 1.914 0.020 2 1525 123 123 LYS HG2 H 1.575 0.020 2 1526 123 123 LYS HG3 H 1.698 0.020 2 1527 123 123 LYS HD2 H 1.843 0.020 2 1528 123 123 LYS HD3 H 1.748 0.020 2 1529 123 123 LYS HE2 H 3.013 0.020 2 1530 123 123 LYS HE3 H 3.009 0.020 2 1531 123 123 LYS C C 179.307 0.400 1 1532 123 123 LYS CA C 59.243 0.400 1 1533 123 123 LYS CB C 32.306 0.400 1 1534 123 123 LYS CG C 25.679 0.400 1 1535 123 123 LYS CD C 29.286 0.400 1 1536 123 123 LYS CE C 41.780 0.400 1 1537 123 123 LYS N N 121.605 0.400 1 1538 124 124 ALA H H 8.601 0.020 1 1539 124 124 ALA HA H 4.144 0.020 1 1540 124 124 ALA HB H 1.504 0.020 1 1541 124 124 ALA C C 179.112 0.400 1 1542 124 124 ALA CA C 54.652 0.400 1 1543 124 124 ALA CB C 18.934 0.400 1 1544 124 124 ALA N N 121.873 0.400 1 1545 125 125 GLY H H 7.949 0.020 1 1546 125 125 GLY HA2 H 4.052 0.020 2 1547 125 125 GLY HA3 H 4.063 0.020 2 1548 125 125 GLY C C 175.553 0.400 1 1549 125 125 GLY CA C 46.291 0.400 1 1550 125 125 GLY N N 104.755 0.400 1 1551 126 126 SER H H 7.861 0.020 1 1552 126 126 SER HA H 4.447 0.020 1 1553 126 126 SER HB2 H 4.023 0.020 2 1554 126 126 SER HB3 H 4.030 0.020 2 1555 126 126 SER C C 175.504 0.400 1 1556 126 126 SER CA C 59.965 0.400 1 1557 126 126 SER CB C 63.460 0.400 1 1558 126 126 SER N N 116.080 0.400 1 1559 127 127 LEU H H 7.882 0.020 1 1560 127 127 LEU HA H 4.282 0.020 1 1561 127 127 LEU HB2 H 1.933 0.020 2 1562 127 127 LEU HB3 H 1.613 0.020 2 1563 127 127 LEU HG H 1.858 0.020 1 1564 127 127 LEU HD1 H 1.012 0.020 2 1565 127 127 LEU HD2 H 0.931 0.020 2 1566 127 127 LEU C C 177.990 0.400 1 1567 127 127 LEU CA C 56.217 0.400 1 1568 127 127 LEU CB C 42.073 0.400 1 1569 127 127 LEU CG C 26.770 0.400 1 1570 127 127 LEU CD1 C 25.524 0.400 1 1571 127 127 LEU CD2 C 22.960 0.400 1 1572 127 127 LEU N N 122.372 0.400 1 1573 128 128 GLU H H 8.084 0.020 1 1574 128 128 GLU HA H 3.908 0.020 1 1575 128 128 GLU HB2 H 1.901 0.020 2 1576 128 128 GLU HB3 H 1.954 0.020 2 1577 128 128 GLU HG2 H 2.014 0.020 1 1578 128 128 GLU HG3 H 2.014 0.020 1 1579 128 128 GLU CA C 57.611 0.400 1 1580 128 128 GLU CB C 29.830 0.400 1 1581 128 128 GLU CG C 36.010 0.400 1 1582 128 128 GLU N N 119.775 0.400 1 1583 131 131 HIS H H 8.059 0.020 1 1584 131 131 HIS N N 125.272 0.400 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_NC5_RDC stop_ _Details 'Alignment media 1:Peg/hexanol' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.520 _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 4 LEU H 4 LEU N -11.754 ? ? . . . DHN 6 LEU H 6 LEU N -8.853 ? ? . . . DHN 7 ILE H 7 ILE N -3.090 ? ? . . . DHN 8 ASN H 8 ASN N -4.637 ? ? . . . DHN 10 ASN H 10 ASN N 2.338 ? ? . . . DHN 11 ASN H 11 ASN N -3.007 ? ? . . . DHN 12 ASP H 12 ASP N 10.756 ? ? . . . DHN 13 GLU H 13 GLU N 10.181 ? ? . . . DHN 14 LEU H 14 LEU N 6.155 ? ? . . . DHN 17 LYS H 17 LYS N 7.846 ? ? . . . DHN 18 ILE H 18 ILE N 8.367 ? ? . . . DHN 20 LYS H 20 LYS N 14.385 ? ? . . . DHN 26 GLY H 26 GLY N -6.146 ? ? . . . DHN 30 ARG H 30 ARG N -8.341 ? ? . . . DHN 31 ASP H 31 ASP N -3.557 ? ? . . . DHN 32 VAL H 32 VAL N 0.704 ? ? . . . DHN 33 ASN H 33 ASN N -0.770 ? ? . . . DHN 34 ASP H 34 ASP N 12.821 ? ? . . . DHN 35 SER H 35 SER N 11.576 ? ? . . . DHN 36 ASP H 36 ASP N 7.225 ? ? . . . DHN 37 GLU H 37 GLU N 14.133 ? ? . . . DHN 38 LEU H 38 LEU N 11.139 ? ? . . . DHN 42 MET H 42 MET N 8.584 ? ? . . . DHN 43 LYS H 43 LYS N 5.886 ? ? . . . DHN 44 LYS H 44 LYS N 11.634 ? ? . . . DHN 45 LEU H 45 LEU N 10.958 ? ? . . . DHN 47 GLU H 47 GLU N 6.771 ? ? . . . DHN 48 GLU H 48 GLU N 9.069 ? ? . . . DHN 50 ASN H 50 ASN N -1.531 ? ? . . . DHN 53 LYS H 53 LYS N -3.613 ? ? . . . DHN 54 ILE H 54 ILE N -9.868 ? ? . . . DHN 55 LEU H 55 LEU N -8.901 ? ? . . . DHN 56 ILE H 56 ILE N -8.583 ? ? . . . DHN 57 ILE H 57 ILE N -2.719 ? ? . . . DHN 58 SER H 58 SER N -2.207 ? ? . . . DHN 59 ASN H 59 ASN N -2.584 ? ? . . . DHN 60 ASP H 60 ASP N 9.374 ? ? . . . DHN 61 LYS H 61 LYS N 12.143 ? ? . . . DHN 62 GLN H 62 GLN N -1.645 ? ? . . . DHN 63 LEU H 63 LEU N 0.619 ? ? . . . DHN 67 MET H 67 MET N 7.955 ? ? . . . DHN 68 LEU H 68 LEU N 12.594 ? ? . . . DHN 70 LEU H 70 LEU N 4.501 ? ? . . . DHN 71 ILE H 71 ILE N 14.020 ? ? . . . DHN 72 SER H 72 SER N 10.933 ? ? . . . DHN 73 LYS H 73 LYS N 2.891 ? ? . . . DHN 76 TYR H 76 TYR N 4.685 ? ? . . . DHN 79 PHE H 79 PHE N -8.908 ? ? . . . DHN 81 LEU H 81 LEU N -3.262 ? ? . . . DHN 82 LEU H 82 LEU N -6.854 ? ? . . . DHN 83 GLN H 83 GLN N -1.151 ? ? . . . DHN 84 ASP H 84 ASP N -3.495 ? ? . . . DHN 85 GLN H 85 GLN N -3.674 ? ? . . . DHN 86 ASP H 86 ASP N 3.223 ? ? . . . DHN 89 GLU H 89 GLU N -1.765 ? ? . . . DHN 91 GLU H 91 GLU N 10.104 ? ? . . . DHN 92 GLU H 92 GLU N 5.790 ? ? . . . DHN 94 LYS H 94 LYS N 7.828 ? ? . . . DHN 95 ARG H 95 ARG N 10.733 ? ? . . . DHN 98 GLU H 98 GLU N 9.797 ? ? . . . DHN 99 SER H 99 SER N 6.651 ? ? . . . DHN 102 TYR H 102 TYR N 4.681 ? ? . . . DHN 105 ARG H 105 ARG N -4.243 ? ? . . . DHN 106 LYS H 106 LYS N -5.457 ? ? . . . DHN 108 THR H 108 THR N -1.224 ? ? . . . DHN 109 ASP H 109 ASP N -1.125 ? ? . . . DHN 110 ASP H 110 ASP N 7.766 ? ? . . . DHN 111 GLU H 111 GLU N 12.080 ? ? . . . DHN 112 GLU H 112 GLU N 12.479 ? ? . . . DHN 114 LEU H 114 LEU N 8.751 ? ? . . . DHN 119 GLU H 119 GLU N 11.643 ? ? . . . DHN 120 PHE H 120 PHE N 10.596 ? ? . . . DHN 121 MET H 121 MET N 8.376 ? ? . . . DHN 122 GLN H 122 GLN N 10.805 ? ? . . . DHN 123 LYS H 123 LYS N 9.317 ? ? . . . DHN 124 ALA H 124 ALA N 8.726 ? ? . . . DHN 125 GLY H 125 GLY N 10.337 ? ? . . . DHN 126 SER H 126 SER N 11.756 ? ? . . . DHN 127 LEU H 127 LEU N 6.190 ? ? . . . DHN 131 HIS H 131 HIS N 0.047 ? ? . . . stop_ save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_NC5_RDC stop_ _Details 'Alignment media 2:Phage' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.520 _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 4 LEU H 4 LEU N 2.719 ? ? . . . DHN 6 LEU H 6 LEU N 1.615 ? ? . . . DHN 7 ILE H 7 ILE N 9.168 ? ? . . . DHN 8 ASN H 8 ASN N 3.954 ? ? . . . DHN 10 ASN H 10 ASN N 9.690 ? ? . . . DHN 11 ASN H 11 ASN N -10.087 ? ? . . . DHN 12 ASP H 12 ASP N -5.651 ? ? . . . DHN 13 GLU H 13 GLU N 4.498 ? ? . . . DHN 14 LEU H 14 LEU N 3.621 ? ? . . . DHN 17 LYS H 17 LYS N 3.805 ? ? . . . DHN 18 ILE H 18 ILE N -0.834 ? ? . . . DHN 19 LYS H 19 LYS N -8.311 ? ? . . . DHN 20 LYS H 20 LYS N -2.179 ? ? . . . DHN 21 GLU H 21 GLU N -8.421 ? ? . . . DHN 22 VAL H 22 VAL N -6.524 ? ? . . . DHN 26 GLY H 26 GLY N -10.150 ? ? . . . DHN 27 TYR H 27 TYR N -7.666 ? ? . . . DHN 30 ARG H 30 ARG N 4.560 ? ? . . . DHN 31 ASP H 31 ASP N 9.436 ? ? . . . DHN 32 VAL H 32 VAL N 5.971 ? ? . . . DHN 33 ASN H 33 ASN N 10.296 ? ? . . . DHN 34 ASP H 34 ASP N -2.763 ? ? . . . DHN 35 SER H 35 SER N -2.464 ? ? . . . DHN 36 ASP H 36 ASP N -11.782 ? ? . . . DHN 37 GLU H 37 GLU N -6.001 ? ? . . . DHN 38 LEU H 38 LEU N -3.482 ? ? . . . DHN 41 GLU H 41 GLU N -3.602 ? ? . . . DHN 42 MET H 42 MET N -4.442 ? ? . . . DHN 43 LYS H 43 LYS N -12.249 ? ? . . . DHN 44 LYS H 44 LYS N -9.137 ? ? . . . DHN 45 LEU H 45 LEU N -3.386 ? ? . . . DHN 47 GLU H 47 GLU N -12.227 ? ? . . . DHN 48 GLU H 48 GLU N 1.840 ? ? . . . DHN 53 LYS H 53 LYS N 7.347 ? ? . . . DHN 54 ILE H 54 ILE N -1.495 ? ? . . . DHN 55 LEU H 55 LEU N 7.592 ? ? . . . DHN 56 ILE H 56 ILE N 3.146 ? ? . . . DHN 57 ILE H 57 ILE N 10.029 ? ? . . . DHN 58 SER H 58 SER N 6.245 ? ? . . . DHN 59 ASN H 59 ASN N 7.297 ? ? . . . DHN 60 ASP H 60 ASP N 0.190 ? ? . . . DHN 61 LYS H 61 LYS N -8.433 ? ? . . . DHN 62 GLN H 62 GLN N -13.595 ? ? . . . DHN 63 LEU H 63 LEU N -11.503 ? ? . . . DHN 67 MET H 67 MET N -12.856 ? ? . . . DHN 68 LEU H 68 LEU N -7.756 ? ? . . . DHN 70 LEU H 70 LEU N -13.614 ? ? . . . DHN 71 ILE H 71 ILE N -8.430 ? ? . . . DHN 72 SER H 72 SER N -5.781 ? ? . . . DHN 73 LYS H 73 LYS N -8.177 ? ? . . . DHN 76 TYR H 76 TYR N 0.633 ? ? . . . DHN 78 VAL H 78 VAL N 0.989 ? ? . . . DHN 79 PHE H 79 PHE N 7.590 ? ? . . . DHN 81 LEU H 81 LEU N 8.322 ? ? . . . DHN 82 LEU H 82 LEU N 1.540 ? ? . . . DHN 83 GLN H 83 GLN N 6.212 ? ? . . . DHN 84 ASP H 84 ASP N 1.878 ? ? . . . DHN 85 GLN H 85 GLN N -0.629 ? ? . . . DHN 86 ASP H 86 ASP N 4.039 ? ? . . . DHN 87 GLU H 87 GLU N -2.879 ? ? . . . DHN 89 GLU H 89 GLU N -7.852 ? ? . . . DHN 91 GLU H 91 GLU N -5.885 ? ? . . . DHN 92 GLU H 92 GLU N -8.060 ? ? . . . DHN 94 LYS H 94 LYS N -5.043 ? ? . . . DHN 95 ARG H 95 ARG N -7.429 ? ? . . . DHN 98 GLU H 98 GLU N -4.778 ? ? . . . DHN 99 SER H 99 SER N -6.601 ? ? . . . DHN 102 TYR H 102 TYR N 4.176 ? ? . . . DHN 104 VAL H 104 VAL N 4.812 ? ? . . . DHN 105 ARG H 105 ARG N 8.048 ? ? . . . DHN 106 LYS H 106 LYS N 2.189 ? ? . . . DHN 108 THR H 108 THR N 0.836 ? ? . . . DHN 109 ASP H 109 ASP N -6.605 ? ? . . . DHN 110 ASP H 110 ASP N -10.673 ? ? . . . DHN 111 GLU H 111 GLU N -0.055 ? ? . . . DHN 112 GLU H 112 GLU N -5.135 ? ? . . . DHN 114 LEU H 114 LEU N -10.031 ? ? . . . DHN 116 ILE H 116 ILE N -9.336 ? ? . . . DHN 119 GLU H 119 GLU N -6.362 ? ? . . . DHN 120 PHE H 120 PHE N -11.846 ? ? . . . DHN 121 MET H 121 MET N -13.762 ? ? . . . DHN 122 GLN H 122 GLN N -5.881 ? ? . . . DHN 123 LYS H 123 LYS N -9.774 ? ? . . . DHN 124 ALA H 124 ALA N -16.184 ? ? . . . DHN 125 GLY H 125 GLY N -5.953 ? ? . . . DHN 126 SER H 126 SER N 0.290 ? ? . . . DHN 127 LEU H 127 LEU N -10.540 ? ? . . . DHN 131 HIS H 131 HIS N -3.240 ? ? . . . stop_ save_