data_19436 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for murine norovirus NS1/2 D94E mutant ; _BMRB_accession_number 19436 _BMRB_flat_file_name bmr19436.str _Entry_type original _Submission_date 2013-08-18 _Accession_date 2013-08-18 _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 Borin Brendan . . 2 Krezel Andrzej M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 453 "13C chemical shifts" 307 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-19 update BMRB 'add related entries' 2013-12-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19439 'murine norovirus NS1/2 CW3 WT' 19444 'murine norovirus CR6 NS1/2 protein' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Murine norovirus protein NS1/2 aspartate to glutamate mutation sufficient for persistence reorients sidechain of surface exposed tryptophan within a novel structured domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24273131 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Borin Brendan N. . 2 Tang Wei . . 3 Nice Timothy J. . 4 McCune Broc T. . 5 Virgin Herbert W. . 6 Krezel Andrzej M. . stop_ _Journal_abbreviation Proteins _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'murine norovirus NS1/2 D94E mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'murine norovirus NS1/2 D94E mutant' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11122.521 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MRGSHHHHHHGSVSFGAPSP LSSESEDEINYMTPPEQEAQ PGALAALHAEGPLAGLPVTR SDARVLIFNEWEERKKSEPW LRLDMSDKAIFRRYPHLR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 MET 2 18 ARG 3 19 GLY 4 20 SER 5 21 HIS 6 22 HIS 7 23 HIS 8 24 HIS 9 25 HIS 10 26 HIS 11 27 GLY 12 28 SER 13 29 VAL 14 30 SER 15 31 PHE 16 32 GLY 17 33 ALA 18 34 PRO 19 35 SER 20 36 PRO 21 37 LEU 22 38 SER 23 39 SER 24 40 GLU 25 41 SER 26 42 GLU 27 43 ASP 28 44 GLU 29 45 ILE 30 46 ASN 31 47 TYR 32 48 MET 33 49 THR 34 50 PRO 35 51 PRO 36 52 GLU 37 53 GLN 38 54 GLU 39 55 ALA 40 56 GLN 41 57 PRO 42 58 GLY 43 59 ALA 44 60 LEU 45 61 ALA 46 62 ALA 47 63 LEU 48 64 HIS 49 65 ALA 50 66 GLU 51 67 GLY 52 68 PRO 53 69 LEU 54 70 ALA 55 71 GLY 56 72 LEU 57 73 PRO 58 74 VAL 59 75 THR 60 76 ARG 61 77 SER 62 78 ASP 63 79 ALA 64 80 ARG 65 81 VAL 66 82 LEU 67 83 ILE 68 84 PHE 69 85 ASN 70 86 GLU 71 87 TRP 72 88 GLU 73 89 GLU 74 90 ARG 75 91 LYS 76 92 LYS 77 93 SER 78 94 GLU 79 95 PRO 80 96 TRP 81 97 LEU 82 98 ARG 83 99 LEU 84 100 ASP 85 101 MET 86 102 SER 87 103 ASP 88 104 LYS 89 105 ALA 90 106 ILE 91 107 PHE 92 108 ARG 93 109 ARG 94 110 TYR 95 111 PRO 96 112 HIS 97 113 LEU 98 114 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2MCD "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Murine Norovirus Ns1/2 D94e Mutant" 100.00 98 100.00 100.00 3.88e-64 GB ABS29272 "polyprotein, partial [Murine norovirus 5]" 88.78 1660 100.00 100.00 8.74e-50 GB ACS70958 "polyprotein, partial [Murine norovirus 7]" 88.78 1660 97.70 98.85 5.02e-48 GB AET79289 "polyprotein, partial [Murine norovirus]" 83.67 1655 97.56 98.78 1.11e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity norovirus 142786 virus . norovirus . NS1/2 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 $entity 'recombinant technology' . Escherichia coli . pET-BNK 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 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' $entity 1 mM '[U-100% 15N]' DSS 0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' $entity 1 mM '[U-100% 13C; U-100% 15N]' DSS 0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 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_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . 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 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_2 save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_2 save_ save_HCCCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _Sample_label $sample_2 save_ save_CCCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.35 . M pH 7.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCANH HCCCONH CCCONH '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'murine norovirus NS1/2 D94E mutant' _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 30 14 SER H H 7.961 0.000 1 2 30 14 SER N N 124.709 0.000 1 3 33 17 ALA H H 8.210 0.004 1 4 33 17 ALA N N 125.234 0.016 1 5 34 18 PRO HA H 4.442 0.000 1 6 34 18 PRO HB2 H 2.262 0.000 2 7 34 18 PRO HB3 H 2.262 0.000 2 8 34 18 PRO HG2 H 2.020 0.000 2 9 34 18 PRO HG3 H 1.895 0.000 2 10 34 18 PRO HD2 H 3.847 0.000 2 11 34 18 PRO HD3 H 3.649 0.000 2 12 34 18 PRO CA C 62.895 0.000 1 13 34 18 PRO CB C 31.958 0.000 1 14 34 18 PRO CG C 27.399 0.000 1 15 34 18 PRO CD C 50.426 0.000 1 16 35 19 SER H H 8.434 0.004 1 17 35 19 SER N N 117.584 0.009 1 18 36 20 PRO HA H 4.442 0.003 1 19 36 20 PRO HD2 H 3.770 0.000 2 20 36 20 PRO HD3 H 3.770 0.000 2 21 36 20 PRO C C 176.912 0.000 1 22 36 20 PRO CA C 63.325 0.000 1 23 36 20 PRO CB C 32.011 0.000 1 24 36 20 PRO CG C 27.272 0.000 1 25 36 20 PRO CD C 50.758 0.000 1 26 37 21 LEU H H 8.281 0.004 1 27 37 21 LEU HA H 4.344 0.000 1 28 37 21 LEU HB2 H 1.622 0.002 2 29 37 21 LEU HB3 H 1.622 0.002 2 30 37 21 LEU HD1 H 0.899 0.000 2 31 37 21 LEU HD2 H 0.887 0.012 2 32 37 21 LEU C C 177.549 0.022 1 33 37 21 LEU CA C 55.395 0.000 1 34 37 21 LEU CB C 42.317 0.000 1 35 37 21 LEU CG C 27.058 0.000 1 36 37 21 LEU CD1 C 24.870 0.000 2 37 37 21 LEU CD2 C 23.483 0.000 2 38 37 21 LEU N N 121.539 0.006 1 39 38 22 SER H H 8.250 0.003 1 40 38 22 SER HA H 4.464 0.000 1 41 38 22 SER HB2 H 3.879 0.000 2 42 38 22 SER HB3 H 3.879 0.000 2 43 38 22 SER C C 174.630 0.000 1 44 38 22 SER CA C 58.262 0.000 1 45 38 22 SER CB C 63.883 0.000 1 46 38 22 SER N N 116.435 0.021 1 47 39 23 SER H H 8.392 0.002 1 48 39 23 SER HA H 4.481 0.001 1 49 39 23 SER HB2 H 3.876 0.000 2 50 39 23 SER HB3 H 3.876 0.000 2 51 39 23 SER C C 174.630 0.006 1 52 39 23 SER CA C 58.511 0.000 1 53 39 23 SER CB C 63.827 0.000 1 54 39 23 SER N N 117.774 0.014 1 55 40 24 GLU H H 8.458 0.005 1 56 40 24 GLU HA H 4.332 0.002 1 57 40 24 GLU HB2 H 2.101 0.000 2 58 40 24 GLU HB3 H 1.930 0.003 2 59 40 24 GLU HG2 H 2.266 0.000 2 60 40 24 GLU HG3 H 2.266 0.000 2 61 40 24 GLU C C 176.591 0.001 1 62 40 24 GLU CA C 56.846 0.000 1 63 40 24 GLU CB C 30.125 0.000 1 64 40 24 GLU CG C 36.397 0.000 1 65 40 24 GLU N N 122.440 0.006 1 66 41 25 SER H H 8.280 0.004 1 67 41 25 SER HA H 4.449 0.005 1 68 41 25 SER HB2 H 3.865 0.001 2 69 41 25 SER HB3 H 3.865 0.001 2 70 41 25 SER C C 174.763 0.004 1 71 41 25 SER CA C 58.455 0.000 1 72 41 25 SER CB C 64.002 0.000 1 73 41 25 SER N N 116.179 0.012 1 74 42 26 GLU H H 8.488 0.004 1 75 42 26 GLU HA H 4.212 0.004 1 76 42 26 GLU HB2 H 2.078 0.002 2 77 42 26 GLU HB3 H 1.937 0.003 2 78 42 26 GLU HG2 H 2.253 0.003 2 79 42 26 GLU HG3 H 2.253 0.003 2 80 42 26 GLU C C 176.344 0.000 1 81 42 26 GLU CA C 56.967 0.000 1 82 42 26 GLU CB C 30.176 0.000 1 83 42 26 GLU CG C 36.392 0.000 1 84 42 26 GLU N N 122.989 0.012 1 85 43 27 ASP H H 8.271 0.004 1 86 43 27 ASP HA H 4.555 0.001 1 87 43 27 ASP HB2 H 2.681 0.004 2 88 43 27 ASP HB3 H 2.568 0.001 2 89 43 27 ASP C C 176.345 0.000 1 90 43 27 ASP CA C 54.503 0.000 1 91 43 27 ASP CB C 41.315 0.000 1 92 43 27 ASP N N 120.638 0.041 1 93 44 28 GLU H H 8.237 0.003 1 94 44 28 GLU HA H 4.210 0.002 1 95 44 28 GLU HB2 H 2.028 0.001 2 96 44 28 GLU HB3 H 1.943 0.001 2 97 44 28 GLU HG2 H 2.237 0.004 2 98 44 28 GLU HG3 H 2.237 0.004 2 99 44 28 GLU C C 176.645 0.005 1 100 44 28 GLU CA C 56.895 0.000 1 101 44 28 GLU CB C 30.277 0.000 1 102 44 28 GLU CG C 36.364 0.000 1 103 44 28 GLU N N 121.032 0.015 1 104 45 29 ILE H H 8.092 0.003 1 105 45 29 ILE HA H 4.026 0.002 1 106 45 29 ILE HB H 1.771 0.000 1 107 45 29 ILE HG12 H 1.417 0.001 2 108 45 29 ILE HG13 H 1.127 0.003 2 109 45 29 ILE HG2 H 0.712 0.002 1 110 45 29 ILE HD1 H 0.818 0.002 1 111 45 29 ILE C C 175.882 0.002 1 112 45 29 ILE CA C 61.543 0.000 1 113 45 29 ILE CB C 38.565 0.000 1 114 45 29 ILE CG1 C 27.490 0.000 1 115 45 29 ILE CG2 C 17.312 0.000 1 116 45 29 ILE CD1 C 12.936 0.000 1 117 45 29 ILE N N 121.490 0.015 1 118 46 30 ASN H H 8.324 0.003 1 119 46 30 ASN HA H 4.682 0.005 1 120 46 30 ASN HB2 H 2.753 0.013 2 121 46 30 ASN HB3 H 2.656 0.015 2 122 46 30 ASN C C 174.843 0.012 1 123 46 30 ASN CA C 53.406 0.000 1 124 46 30 ASN CB C 39.042 0.000 1 125 46 30 ASN N N 121.987 0.012 1 126 47 31 TYR H H 8.066 0.004 1 127 47 31 TYR HA H 4.514 0.006 1 128 47 31 TYR HB2 H 3.041 0.003 2 129 47 31 TYR HB3 H 2.935 0.007 2 130 47 31 TYR HD1 H 7.094 0.001 3 131 47 31 TYR HD2 H 7.094 0.001 3 132 47 31 TYR C C 175.538 0.000 1 133 47 31 TYR CA C 58.113 0.000 1 134 47 31 TYR CB C 38.637 0.096 1 135 47 31 TYR N N 120.946 0.028 1 136 48 32 MET H H 8.126 0.004 1 137 48 32 MET HA H 4.458 0.000 1 138 48 32 MET HB2 H 1.979 0.015 2 139 48 32 MET HB3 H 1.979 0.015 2 140 48 32 MET HG2 H 2.511 0.000 2 141 48 32 MET HG3 H 2.375 0.000 2 142 48 32 MET C C 175.647 0.011 1 143 48 32 MET CA C 55.294 0.000 1 144 48 32 MET CB C 33.127 0.000 1 145 48 32 MET CG C 31.869 0.000 1 146 48 32 MET N N 121.921 0.029 1 147 49 33 THR H H 8.107 0.003 1 148 49 33 THR HA H 4.461 0.000 1 149 49 33 THR HB H 4.072 0.000 1 150 49 33 THR HG2 H 1.234 0.001 1 151 49 33 THR C C 172.275 0.000 1 152 49 33 THR CB C 69.723 0.000 1 153 49 33 THR N N 118.482 0.008 1 154 51 35 PRO HA H 4.376 0.000 1 155 51 35 PRO HB2 H 2.245 0.000 2 156 51 35 PRO HB3 H 2.245 0.000 2 157 51 35 PRO HG2 H 1.987 0.000 2 158 51 35 PRO HG3 H 1.902 0.000 2 159 51 35 PRO HD2 H 3.698 0.000 2 160 51 35 PRO HD3 H 3.698 0.000 2 161 51 35 PRO C C 177.266 0.000 1 162 51 35 PRO CA C 63.268 0.000 1 163 51 35 PRO CB C 31.954 0.000 1 164 51 35 PRO CG C 27.439 0.000 1 165 51 35 PRO CD C 50.452 0.000 1 166 52 36 GLU H H 8.600 0.003 1 167 52 36 GLU HA H 4.172 0.002 1 168 52 36 GLU HB2 H 2.006 0.006 2 169 52 36 GLU HB3 H 1.926 0.004 2 170 52 36 GLU HG2 H 2.247 0.006 2 171 52 36 GLU HG3 H 2.247 0.006 2 172 52 36 GLU C C 176.750 0.008 1 173 52 36 GLU CA C 57.172 0.000 1 174 52 36 GLU CB C 29.819 0.000 1 175 52 36 GLU CG C 36.359 0.000 1 176 52 36 GLU N N 120.148 0.018 1 177 53 37 GLN H H 8.281 0.004 1 178 53 37 GLN HA H 4.256 0.004 1 179 53 37 GLN HB2 H 2.057 0.009 2 180 53 37 GLN HB3 H 1.932 0.010 2 181 53 37 GLN HG2 H 2.303 0.003 2 182 53 37 GLN HG3 H 2.303 0.003 2 183 53 37 GLN C C 175.773 0.000 1 184 53 37 GLN CA C 56.019 0.000 1 185 53 37 GLN CB C 29.590 0.000 1 186 53 37 GLN CG C 33.849 0.000 1 187 53 37 GLN N N 120.416 0.018 1 188 54 38 GLU H H 8.281 0.003 1 189 54 38 GLU HA H 4.167 0.000 1 190 54 38 GLU HB2 H 1.963 0.006 2 191 54 38 GLU HB3 H 1.856 0.006 2 192 54 38 GLU HG2 H 2.205 0.004 2 193 54 38 GLU HG3 H 2.205 0.004 2 194 54 38 GLU C C 175.786 0.007 1 195 54 38 GLU CA C 56.623 0.000 1 196 54 38 GLU CB C 30.328 0.000 1 197 54 38 GLU CG C 36.382 0.000 1 198 54 38 GLU N N 121.548 0.017 1 199 55 39 ALA H H 8.049 0.004 1 200 55 39 ALA HA H 4.149 0.001 1 201 55 39 ALA HB H 1.174 0.006 1 202 55 39 ALA C C 176.838 0.009 1 203 55 39 ALA CA C 52.159 0.000 1 204 55 39 ALA CB C 19.286 0.000 1 205 55 39 ALA N N 124.473 0.011 1 206 56 40 GLN H H 8.131 0.009 1 207 56 40 GLN HA H 4.362 0.000 1 208 56 40 GLN HB2 H 1.982 0.000 2 209 56 40 GLN HB3 H 1.817 0.000 2 210 56 40 GLN C C 174.004 0.000 1 211 56 40 GLN N N 120.535 0.036 1 212 57 41 PRO HA H 4.389 0.003 1 213 57 41 PRO HB2 H 2.262 0.006 2 214 57 41 PRO HB3 H 2.262 0.006 2 215 57 41 PRO HG2 H 1.940 0.001 2 216 57 41 PRO HG3 H 1.940 0.001 2 217 57 41 PRO HD2 H 3.607 0.016 2 218 57 41 PRO HD3 H 3.505 0.000 2 219 57 41 PRO C C 177.484 0.000 1 220 57 41 PRO CA C 63.555 0.000 1 221 57 41 PRO CB C 31.872 0.000 1 222 57 41 PRO CG C 27.484 0.000 1 223 57 41 PRO CD C 50.649 0.000 1 224 58 42 GLY H H 8.511 0.003 1 225 58 42 GLY HA2 H 3.947 0.000 2 226 58 42 GLY HA3 H 3.863 0.004 2 227 58 42 GLY C C 173.572 0.009 1 228 58 42 GLY CA C 45.163 0.000 1 229 58 42 GLY N N 110.099 0.010 1 230 59 43 ALA H H 7.908 0.004 1 231 59 43 ALA HA H 4.303 0.002 1 232 59 43 ALA HB H 1.389 0.003 1 233 59 43 ALA C C 176.889 0.002 1 234 59 43 ALA CA C 52.516 0.000 1 235 59 43 ALA CB C 19.962 0.035 1 236 59 43 ALA N N 122.659 0.016 1 237 60 44 LEU H H 8.146 0.004 1 238 60 44 LEU HA H 4.486 0.002 1 239 60 44 LEU HB2 H 1.562 0.002 2 240 60 44 LEU HB3 H 1.498 0.005 2 241 60 44 LEU HG H 1.573 0.000 1 242 60 44 LEU HD1 H 0.886 0.010 2 243 60 44 LEU HD2 H 0.855 0.002 2 244 60 44 LEU C C 176.395 0.039 1 245 60 44 LEU CA C 54.143 0.000 1 246 60 44 LEU CB C 43.660 0.052 1 247 60 44 LEU CG C 26.970 0.000 1 248 60 44 LEU CD1 C 24.785 0.000 2 249 60 44 LEU CD2 C 23.743 0.030 2 250 60 44 LEU N N 120.517 0.017 1 251 61 45 ALA H H 8.570 0.003 1 252 61 45 ALA HA H 4.487 0.002 1 253 61 45 ALA HB H 1.270 0.002 1 254 61 45 ALA C C 176.100 0.000 1 255 61 45 ALA CA C 51.192 0.000 1 256 61 45 ALA CB C 20.176 0.040 1 257 61 45 ALA N N 126.204 0.008 1 258 62 46 ALA H H 8.665 0.006 1 259 62 46 ALA HA H 4.303 0.005 1 260 62 46 ALA HB H 1.292 0.003 1 261 62 46 ALA C C 176.096 0.002 1 262 62 46 ALA CA C 51.956 0.000 1 263 62 46 ALA CB C 18.945 0.011 1 264 62 46 ALA N N 128.202 0.004 1 265 63 47 LEU H H 8.034 0.003 1 266 63 47 LEU HA H 4.897 0.006 1 267 63 47 LEU HB2 H 1.511 0.006 2 268 63 47 LEU HB3 H 0.939 0.002 2 269 63 47 LEU HG H 1.550 0.006 1 270 63 47 LEU HD1 H 0.833 0.005 2 271 63 47 LEU HD2 H 0.542 0.003 2 272 63 47 LEU C C 178.865 0.002 1 273 63 47 LEU CA C 52.051 0.000 1 274 63 47 LEU CB C 44.147 0.046 1 275 63 47 LEU CG C 26.783 0.000 1 276 63 47 LEU CD1 C 25.147 0.056 2 277 63 47 LEU CD2 C 22.234 0.067 2 278 63 47 LEU N N 120.119 0.011 1 279 64 48 HIS H H 8.573 0.003 1 280 64 48 HIS HA H 4.186 0.005 1 281 64 48 HIS HB2 H 3.212 0.006 2 282 64 48 HIS HB3 H 2.690 0.005 2 283 64 48 HIS HD2 H 6.627 0.007 1 284 64 48 HIS HE1 H 7.862 0.013 1 285 64 48 HIS C C 177.524 0.000 1 286 64 48 HIS CB C 31.231 0.088 1 287 64 48 HIS N N 122.302 0.009 1 288 65 49 ALA HA H 4.411 0.001 1 289 65 49 ALA HB H 1.523 0.002 1 290 65 49 ALA CA C 53.433 0.026 1 291 65 49 ALA CB C 20.342 0.066 1 292 66 50 GLU H H 7.857 0.004 1 293 66 50 GLU HA H 4.684 0.001 1 294 66 50 GLU HB2 H 1.990 0.009 2 295 66 50 GLU HB3 H 1.990 0.009 2 296 66 50 GLU HG2 H 2.151 0.007 2 297 66 50 GLU HG3 H 2.151 0.007 2 298 66 50 GLU CA C 54.841 0.000 1 299 66 50 GLU CB C 33.102 0.000 1 300 66 50 GLU CG C 35.263 0.000 1 301 66 50 GLU N N 113.936 0.014 1 302 67 51 GLY H H 8.661 0.004 1 303 67 51 GLY HA2 H 4.787 0.001 2 304 67 51 GLY N N 108.193 0.009 1 305 68 52 PRO HA H 4.278 0.006 1 306 68 52 PRO HB2 H 2.333 0.002 2 307 68 52 PRO HB3 H 1.805 0.003 2 308 68 52 PRO HG2 H 1.997 0.000 2 309 68 52 PRO HG3 H 1.904 0.000 2 310 68 52 PRO HD2 H 3.744 0.004 2 311 68 52 PRO HD3 H 3.552 0.007 2 312 68 52 PRO C C 177.885 0.000 1 313 68 52 PRO CA C 64.598 0.000 1 314 68 52 PRO CB C 31.945 0.148 1 315 68 52 PRO CG C 27.199 0.000 1 316 68 52 PRO CD C 49.560 0.000 1 317 69 53 LEU H H 8.557 0.003 1 318 69 53 LEU HA H 4.256 0.004 1 319 69 53 LEU HB2 H 1.009 0.006 2 320 69 53 LEU HB3 H 0.860 0.008 2 321 69 53 LEU HG H 1.160 0.006 1 322 69 53 LEU HD1 H 0.532 0.004 2 323 69 53 LEU HD2 H 0.447 0.004 2 324 69 53 LEU C C 174.928 0.001 1 325 69 53 LEU CA C 52.682 0.000 1 326 69 53 LEU CB C 40.999 0.065 1 327 69 53 LEU CG C 26.421 0.133 1 328 69 53 LEU CD1 C 25.403 0.073 2 329 69 53 LEU CD2 C 21.715 0.042 2 330 69 53 LEU N N 117.378 0.021 1 331 70 54 ALA H H 7.202 0.003 1 332 70 54 ALA HA H 3.476 0.003 1 333 70 54 ALA HB H 1.193 0.001 1 334 70 54 ALA C C 178.760 0.005 1 335 70 54 ALA CA C 53.756 0.028 1 336 70 54 ALA CB C 17.949 0.043 1 337 70 54 ALA N N 120.501 0.016 1 338 71 55 GLY H H 8.942 0.004 1 339 71 55 GLY HA2 H 4.247 0.003 2 340 71 55 GLY HA3 H 3.666 0.003 2 341 71 55 GLY C C 173.272 0.005 1 342 71 55 GLY CA C 45.183 0.118 1 343 71 55 GLY N N 108.963 0.025 1 344 72 56 LEU H H 8.216 0.003 1 345 72 56 LEU HA H 4.830 0.002 1 346 72 56 LEU HB2 H 1.988 0.008 2 347 72 56 LEU HB3 H 1.094 0.020 2 348 72 56 LEU HG H 1.444 0.003 1 349 72 56 LEU HD1 H 0.652 0.008 2 350 72 56 LEU C C 174.422 0.000 1 351 72 56 LEU CB C 41.282 0.047 1 352 72 56 LEU CG C 26.761 0.070 1 353 72 56 LEU CD1 C 25.276 0.036 2 354 72 56 LEU N N 120.080 0.010 1 355 73 57 PRO HA H 4.803 0.012 1 356 73 57 PRO HB2 H 1.873 0.010 2 357 73 57 PRO HB3 H 1.608 0.008 2 358 73 57 PRO HG2 H 1.365 0.007 2 359 73 57 PRO HG3 H 0.708 0.006 2 360 73 57 PRO HD2 H 3.451 0.003 2 361 73 57 PRO HD3 H 3.250 0.005 2 362 73 57 PRO CA C 61.528 0.000 1 363 73 57 PRO CB C 31.384 0.085 1 364 73 57 PRO CG C 27.081 0.081 1 365 73 57 PRO CD C 50.151 0.058 1 366 74 58 VAL H H 7.784 0.003 1 367 74 58 VAL HA H 3.510 0.008 1 368 74 58 VAL HB H 1.922 0.003 1 369 74 58 VAL HG1 H 0.782 0.004 2 370 74 58 VAL HG2 H 0.046 0.002 2 371 74 58 VAL CA C 65.888 0.035 1 372 74 58 VAL CB C 31.208 0.050 1 373 74 58 VAL CG1 C 21.324 0.065 2 374 74 58 VAL CG2 C 20.970 0.065 2 375 74 58 VAL N N 121.846 0.005 1 376 75 59 THR H H 8.911 0.004 1 377 75 59 THR HA H 4.996 0.008 1 378 75 59 THR HB H 4.685 0.004 1 379 75 59 THR HG2 H 1.252 0.008 1 380 75 59 THR CA C 59.964 0.000 1 381 75 59 THR CB C 73.8 0.000 1 382 75 59 THR CG2 C 21.861 0.020 1 383 75 59 THR N N 109.158 0.010 1 384 76 60 ARG H H 9.305 0.005 1 385 76 60 ARG HA H 3.936 0.002 1 386 76 60 ARG HB2 H 2.020 0.001 2 387 76 60 ARG HB3 H 2.020 0.001 2 388 76 60 ARG HG2 H 1.871 0.000 2 389 76 60 ARG HG3 H 1.603 0.000 2 390 76 60 ARG HD2 H 3.292 0.000 2 391 76 60 ARG HD3 H 3.292 0.000 2 392 76 60 ARG CA C 60.596 0.022 1 393 76 60 ARG CB C 29.617 0.000 1 394 76 60 ARG CG C 30.201 0.000 1 395 76 60 ARG CD C 43.898 0.000 1 396 76 60 ARG N N 120.175 0.009 1 397 77 61 SER H H 8.192 0.003 1 398 77 61 SER HA H 4.118 0.002 1 399 77 61 SER HB2 H 3.865 0.001 2 400 77 61 SER HB3 H 3.865 0.001 2 401 77 61 SER CA C 62.355 0.000 1 402 77 61 SER CB C 62.355 0.000 1 403 77 61 SER N N 114.367 0.018 1 404 78 62 ASP H H 7.354 0.004 1 405 78 62 ASP HA H 4.396 0.004 1 406 78 62 ASP HB2 H 3.011 0.007 2 407 78 62 ASP HB3 H 2.699 0.002 2 408 78 62 ASP C C 177.220 0.005 1 409 78 62 ASP CA C 58.113 0.000 1 410 78 62 ASP CB C 43.287 0.079 1 411 78 62 ASP N N 120.511 0.007 1 412 79 63 ALA H H 7.838 0.003 1 413 79 63 ALA HA H 3.736 0.004 1 414 79 63 ALA HB H 1.412 0.006 1 415 79 63 ALA C C 178.603 0.006 1 416 79 63 ALA CA C 54.879 0.035 1 417 79 63 ALA CB C 19.739 0.026 1 418 79 63 ALA N N 120.606 0.006 1 419 80 64 ARG H H 8.060 0.004 1 420 80 64 ARG HA H 3.796 0.004 1 421 80 64 ARG HB2 H 2.047 0.009 2 422 80 64 ARG HB3 H 2.047 0.009 2 423 80 64 ARG HG2 H 1.553 0.004 2 424 80 64 ARG HG3 H 1.553 0.004 2 425 80 64 ARG HD2 H 3.258 0.000 2 426 80 64 ARG HD3 H 3.258 0.000 2 427 80 64 ARG C C 177.903 0.000 1 428 80 64 ARG CA C 61.517 0.042 1 429 80 64 ARG CB C 30.351 0.048 1 430 80 64 ARG CG C 31.041 0.000 1 431 80 64 ARG CD C 43.448 0.000 1 432 80 64 ARG N N 116.233 0.010 1 433 81 65 VAL H H 7.413 0.003 1 434 81 65 VAL HA H 3.636 0.004 1 435 81 65 VAL HB H 2.275 0.006 1 436 81 65 VAL HG1 H 1.019 0.006 2 437 81 65 VAL HG2 H 0.901 0.006 2 438 81 65 VAL C C 177.817 0.020 1 439 81 65 VAL CA C 67.018 0.042 1 440 81 65 VAL CB C 31.821 0.030 1 441 81 65 VAL CG1 C 22.666 0.034 2 442 81 65 VAL CG2 C 21.793 0.057 2 443 81 65 VAL N N 119.026 0.010 1 444 82 66 LEU H H 7.666 0.003 1 445 82 66 LEU HA H 4.113 0.004 1 446 82 66 LEU HB2 H 2.136 0.004 2 447 82 66 LEU HB3 H 1.625 0.004 2 448 82 66 LEU HG H 1.815 0.009 1 449 82 66 LEU HD1 H 0.910 0.001 2 450 82 66 LEU HD2 H 0.812 0.004 2 451 82 66 LEU C C 180.992 0.001 1 452 82 66 LEU CA C 58.382 0.000 1 453 82 66 LEU CB C 41.668 0.041 1 454 82 66 LEU CG C 26.399 0.112 1 455 82 66 LEU CD1 C 22.740 0.099 2 456 82 66 LEU CD2 C 26.223 0.039 2 457 82 66 LEU N N 118.565 0.005 1 458 83 67 ILE H H 8.612 0.003 1 459 83 67 ILE HA H 3.698 0.003 1 460 83 67 ILE HB H 1.887 0.002 1 461 83 67 ILE HG12 H 2.116 0.004 2 462 83 67 ILE HG13 H 1.108 0.015 2 463 83 67 ILE HG2 H 0.960 0.004 1 464 83 67 ILE HD1 H 0.876 0.019 1 465 83 67 ILE C C 178.708 0.009 1 466 83 67 ILE CA C 65.868 0.016 1 467 83 67 ILE CB C 38.755 0.022 1 468 83 67 ILE CG1 C 29.842 0.061 1 469 83 67 ILE CG2 C 17.366 0.051 1 470 83 67 ILE CD1 C 14.369 0.024 1 471 83 67 ILE N N 120.998 0.009 1 472 84 68 PHE H H 8.748 0.003 1 473 84 68 PHE HA H 4.174 0.009 1 474 84 68 PHE HB2 H 3.435 0.022 2 475 84 68 PHE HB3 H 3.305 0.007 2 476 84 68 PHE HD1 H 7.306 0.016 3 477 84 68 PHE HD2 H 7.306 0.016 3 478 84 68 PHE HE1 H 7.375 0.000 3 479 84 68 PHE HE2 H 7.375 0.000 3 480 84 68 PHE C C 176.998 0.002 1 481 84 68 PHE CA C 62.566 0.000 1 482 84 68 PHE CB C 39.295 0.039 1 483 84 68 PHE N N 123.370 0.015 1 484 85 69 ASN H H 8.990 0.003 1 485 85 69 ASN HA H 4.478 0.002 1 486 85 69 ASN HB2 H 3.025 0.010 2 487 85 69 ASN HB3 H 2.887 0.005 2 488 85 69 ASN C C 178.706 0.003 1 489 85 69 ASN CA C 56.027 0.000 1 490 85 69 ASN CB C 37.883 0.051 1 491 85 69 ASN N N 117.944 0.017 1 492 86 70 GLU H H 8.177 0.005 1 493 86 70 GLU HA H 4.123 0.009 1 494 86 70 GLU HB2 H 2.244 0.020 2 495 86 70 GLU HB3 H 2.155 0.024 2 496 86 70 GLU HG2 H 2.428 0.005 2 497 86 70 GLU HG3 H 2.428 0.005 2 498 86 70 GLU C C 177.753 0.004 1 499 86 70 GLU CA C 59.415 0.000 1 500 86 70 GLU CB C 30.146 0.067 1 501 86 70 GLU CG C 36.901 0.000 1 502 86 70 GLU N N 121.168 0.023 1 503 87 71 TRP H H 8.160 0.004 1 504 87 71 TRP HA H 4.018 0.005 1 505 87 71 TRP HB2 H 3.463 0.003 2 506 87 71 TRP HB3 H 3.230 0.004 2 507 87 71 TRP HD1 H 6.750 0.007 1 508 87 71 TRP HE1 H 9.418 0.002 1 509 87 71 TRP HE3 H 7.017 0.008 1 510 87 71 TRP HZ2 H 7.429 0.006 1 511 87 71 TRP HZ3 H 7.229 0.073 1 512 87 71 TRP HH2 H 7.441 0.001 1 513 87 71 TRP C C 176.647 0.007 1 514 87 71 TRP CA C 61.743 0.044 1 515 87 71 TRP CB C 27.960 0.032 1 516 87 71 TRP N N 122.549 0.028 1 517 87 71 TRP NE1 N 128.409 0.013 1 518 88 72 GLU H H 8.558 0.003 1 519 88 72 GLU HA H 2.962 0.002 1 520 88 72 GLU HB2 H 1.864 0.003 2 521 88 72 GLU HB3 H 1.777 0.004 2 522 88 72 GLU HG2 H 2.022 0.012 2 523 88 72 GLU HG3 H 1.876 0.009 2 524 88 72 GLU C C 178.417 0.015 1 525 88 72 GLU CA C 59.739 0.039 1 526 88 72 GLU CB C 29.601 0.061 1 527 88 72 GLU CG C 37.351 0.036 1 528 88 72 GLU N N 117.397 0.011 1 529 89 73 GLU H H 7.296 0.003 1 530 89 73 GLU HA H 4.049 0.002 1 531 89 73 GLU HB2 H 2.044 0.006 2 532 89 73 GLU HB3 H 2.044 0.006 2 533 89 73 GLU HG2 H 2.238 0.001 2 534 89 73 GLU HG3 H 2.238 0.001 2 535 89 73 GLU C C 179.462 0.012 1 536 89 73 GLU CA C 58.264 0.000 1 537 89 73 GLU CB C 29.826 0.040 1 538 89 73 GLU CG C 35.531 0.000 1 539 89 73 GLU N N 116.047 0.012 1 540 90 74 ARG H H 8.420 0.003 1 541 90 74 ARG HA H 3.922 0.002 1 542 90 74 ARG HB2 H 1.882 0.011 2 543 90 74 ARG HB3 H 1.789 0.003 2 544 90 74 ARG HG2 H 1.556 0.005 2 545 90 74 ARG HG3 H 1.556 0.005 2 546 90 74 ARG HD2 H 3.210 0.000 2 547 90 74 ARG HD3 H 2.963 0.000 2 548 90 74 ARG C C 178.832 0.010 1 549 90 74 ARG CA C 58.846 0.043 1 550 90 74 ARG CB C 31.388 0.023 1 551 90 74 ARG CG C 27.609 0.000 1 552 90 74 ARG CD C 43.741 0.000 1 553 90 74 ARG N N 120.321 0.007 1 554 91 75 LYS H H 8.436 0.003 1 555 91 75 LYS HA H 3.681 0.002 1 556 91 75 LYS HB2 H 1.226 0.003 2 557 91 75 LYS HB3 H 0.746 0.006 2 558 91 75 LYS HE2 H 2.482 0.000 2 559 91 75 LYS HE3 H 2.299 0.000 2 560 91 75 LYS C C 176.846 0.001 1 561 91 75 LYS CA C 57.540 0.049 1 562 91 75 LYS CB C 30.572 0.039 1 563 91 75 LYS CG C 23.314 0.000 1 564 91 75 LYS CD C 28.974 0.000 1 565 91 75 LYS CE C 41.860 0.000 1 566 91 75 LYS N N 118.447 0.018 1 567 92 76 LYS H H 6.904 0.003 1 568 92 76 LYS HA H 3.817 0.000 1 569 92 76 LYS HB2 H 1.740 0.005 2 570 92 76 LYS HB3 H 1.740 0.005 2 571 92 76 LYS HG2 H 1.285 0.002 2 572 92 76 LYS HG3 H 1.285 0.002 2 573 92 76 LYS HD2 H 1.494 0.000 2 574 92 76 LYS HD3 H 1.494 0.000 2 575 92 76 LYS HE2 H 2.908 0.000 2 576 92 76 LYS HE3 H 2.908 0.000 2 577 92 76 LYS C C 177.762 0.001 1 578 92 76 LYS CA C 59.207 0.000 1 579 92 76 LYS CB C 32.269 0.000 1 580 92 76 LYS CG C 25.422 0.000 1 581 92 76 LYS CD C 29.397 0.000 1 582 92 76 LYS CE C 42.260 0.000 1 583 92 76 LYS N N 117.663 0.010 1 584 93 77 SER H H 7.381 0.004 1 585 93 77 SER HA H 4.527 0.002 1 586 93 77 SER HB2 H 3.901 0.003 2 587 93 77 SER HB3 H 3.777 0.000 2 588 93 77 SER C C 174.006 0.003 1 589 93 77 SER CA C 58.671 0.000 1 590 93 77 SER CB C 64.444 0.000 1 591 93 77 SER N N 110.383 0.012 1 592 94 78 GLU H H 7.625 0.004 1 593 94 78 GLU HA H 3.681 0.003 1 594 94 78 GLU HB2 H 1.491 0.003 2 595 94 78 GLU HB3 H 0.941 0.003 2 596 94 78 GLU HG2 H 2.002 0.006 2 597 94 78 GLU HG3 H 1.915 0.007 2 598 94 78 GLU C C 172.751 0.000 1 599 94 78 GLU CA C 52.861 0.040 1 600 94 78 GLU CB C 30.206 0.061 1 601 94 78 GLU CG C 35.945 0.028 1 602 94 78 GLU N N 121.734 0.019 1 603 95 79 PRO HA H 4.267 0.003 1 604 95 79 PRO HB2 H 2.196 0.006 2 605 95 79 PRO HB3 H 2.196 0.006 2 606 95 79 PRO HG2 H 1.856 0.014 2 607 95 79 PRO HG3 H 1.856 0.014 2 608 95 79 PRO HD2 H 3.248 0.004 2 609 95 79 PRO HD3 H 2.929 0.003 2 610 95 79 PRO C C 176.541 0.000 1 611 95 79 PRO CA C 64.621 0.000 1 612 95 79 PRO CB C 31.452 0.019 1 613 95 79 PRO CG C 27.023 0.000 1 614 95 79 PRO CD C 50.281 0.040 1 615 96 80 TRP H H 6.837 0.003 1 616 96 80 TRP HA H 4.645 0.005 1 617 96 80 TRP HB2 H 3.378 0.005 2 618 96 80 TRP HB3 H 3.378 0.005 2 619 96 80 TRP HD1 H 7.165 0.002 1 620 96 80 TRP HE1 H 10.716 0.001 1 621 96 80 TRP HE3 H 7.703 0.002 1 622 96 80 TRP HZ2 H 7.618 0.004 1 623 96 80 TRP HZ3 H 7.307 0.006 1 624 96 80 TRP HH2 H 7.393 0.008 1 625 96 80 TRP C C 176.530 0.000 1 626 96 80 TRP CA C 56.604 0.000 1 627 96 80 TRP CB C 28.026 0.006 1 628 96 80 TRP N N 115.298 0.010 1 629 96 80 TRP NE1 N 132.336 0.006 1 630 97 81 LEU H H 7.252 0.003 1 631 97 81 LEU HA H 4.149 0.005 1 632 97 81 LEU HB2 H 1.608 0.012 2 633 97 81 LEU HB3 H 1.392 0.003 2 634 97 81 LEU HG H 1.570 0.009 1 635 97 81 LEU HD1 H 0.867 0.006 2 636 97 81 LEU HD2 H 0.920 0.009 2 637 97 81 LEU C C 177.528 0.011 1 638 97 81 LEU CA C 56.277 0.000 1 639 97 81 LEU CB C 43.152 0.092 1 640 97 81 LEU CG C 26.329 0.107 1 641 97 81 LEU CD1 C 25.433 0.055 2 642 97 81 LEU CD2 C 24.466 0.053 2 643 97 81 LEU N N 125.040 0.010 1 644 98 82 ARG H H 8.892 0.003 1 645 98 82 ARG HA H 4.578 0.001 1 646 98 82 ARG HB2 H 1.781 0.001 2 647 98 82 ARG HB3 H 1.781 0.001 2 648 98 82 ARG HG2 H 1.637 0.003 2 649 98 82 ARG HG3 H 1.637 0.003 2 650 98 82 ARG HD2 H 3.245 0.000 2 651 98 82 ARG HD3 H 3.245 0.000 2 652 98 82 ARG C C 175.757 0.004 1 653 98 82 ARG CA C 55.105 0.000 1 654 98 82 ARG CB C 31.397 0.052 1 655 98 82 ARG CG C 27.382 0.000 1 656 98 82 ARG CD C 43.263 0.000 1 657 98 82 ARG N N 128.225 0.011 1 658 99 83 LEU H H 8.328 0.003 1 659 99 83 LEU HA H 3.560 0.010 1 660 99 83 LEU HB2 H -0.982 0.009 2 661 99 83 LEU HB3 H 0.934 0.002 2 662 99 83 LEU HG H 0.403 0.024 1 663 99 83 LEU HD1 H 0.933 0.003 2 664 99 83 LEU HD2 H 0.511 0.007 2 665 99 83 LEU C C 175.383 0.005 1 666 99 83 LEU CA C 54.595 0.023 1 667 99 83 LEU CB C 40.405 0.054 1 668 99 83 LEU CG C 25.638 0.039 1 669 99 83 LEU CD1 C 26.665 0.060 2 670 99 83 LEU CD2 C 21.903 0.037 2 671 99 83 LEU N N 127.896 0.009 1 672 100 84 ASP H H 8.050 0.004 1 673 100 84 ASP HA H 4.719 0.004 1 674 100 84 ASP HB2 H 2.753 0.001 2 675 100 84 ASP HB3 H 2.330 0.003 2 676 100 84 ASP C C 174.373 0.001 1 677 100 84 ASP CA C 52.936 0.000 1 678 100 84 ASP CB C 41.363 0.000 1 679 100 84 ASP N N 126.566 0.014 1 680 101 85 MET H H 8.777 0.003 1 681 101 85 MET HA H 4.539 0.003 1 682 101 85 MET HB2 H 1.990 0.011 2 683 101 85 MET HB3 H 1.990 0.011 2 684 101 85 MET HG2 H 2.317 0.005 2 685 101 85 MET HG3 H 2.239 0.005 2 686 101 85 MET HE H 2.009 0.003 1 687 101 85 MET C C 174.798 0.000 1 688 101 85 MET CA C 53.657 0.000 1 689 101 85 MET CB C 33.356 0.000 1 690 101 85 MET CG C 31.822 0.045 1 691 101 85 MET CE C 17.203 0.031 1 692 101 85 MET N N 122.596 0.007 1 693 102 86 SER H H 8.179 0.003 1 694 102 86 SER HA H 4.183 0.007 1 695 102 86 SER HB2 H 4.051 0.000 2 696 102 86 SER HB3 H 4.051 0.000 2 697 102 86 SER C C 173.995 0.008 1 698 102 86 SER CA C 58.683 0.000 1 699 102 86 SER CB C 64.826 0.000 1 700 102 86 SER N N 116.028 0.016 1 701 103 87 ASP H H 8.789 0.004 1 702 103 87 ASP HA H 3.788 0.003 1 703 103 87 ASP HB2 H 2.403 0.008 2 704 103 87 ASP HB3 H 2.200 0.009 2 705 103 87 ASP C C 176.757 0.004 1 706 103 87 ASP CA C 57.426 0.000 1 707 103 87 ASP CB C 38.866 0.000 1 708 103 87 ASP N N 121.658 0.023 1 709 104 88 LYS H H 7.876 0.003 1 710 104 88 LYS HA H 3.751 0.005 1 711 104 88 LYS HB2 H 1.760 0.003 2 712 104 88 LYS HB3 H 1.703 0.006 2 713 104 88 LYS HG2 H 1.374 0.000 2 714 104 88 LYS HG3 H 1.374 0.000 2 715 104 88 LYS HD2 H 1.519 0.000 2 716 104 88 LYS HD3 H 1.519 0.000 2 717 104 88 LYS HE2 H 2.990 0.000 2 718 104 88 LYS HE3 H 2.990 0.000 2 719 104 88 LYS C C 178.882 0.007 1 720 104 88 LYS CA C 59.891 0.000 1 721 104 88 LYS CB C 32.195 0.039 1 722 104 88 LYS CG C 25.072 0.000 1 723 104 88 LYS CD C 29.404 0.000 1 724 104 88 LYS CE C 42.033 0.000 1 725 104 88 LYS N N 116.258 0.019 1 726 105 89 ALA H H 7.360 0.003 1 727 105 89 ALA HA H 3.939 0.004 1 728 105 89 ALA HB H 1.287 0.004 1 729 105 89 ALA C C 181.112 0.000 1 730 105 89 ALA CA C 55.118 0.043 1 731 105 89 ALA CB C 17.847 0.025 1 732 105 89 ALA N N 122.459 0.014 1 733 106 90 ILE H H 8.119 0.004 1 734 106 90 ILE HA H 3.477 0.003 1 735 106 90 ILE HB H 1.786 0.005 1 736 106 90 ILE HG12 H 1.652 0.007 2 737 106 90 ILE HG13 H 1.652 0.007 2 738 106 90 ILE HG2 H 0.852 0.005 1 739 106 90 ILE HD1 H 0.821 0.006 1 740 106 90 ILE C C 177.697 0.015 1 741 106 90 ILE CA C 66.112 0.049 1 742 106 90 ILE CB C 37.678 0.058 1 743 106 90 ILE CG1 C 28.878 0.000 1 744 106 90 ILE CG2 C 18.536 0.036 1 745 106 90 ILE CD1 C 14.472 0.041 1 746 106 90 ILE N N 119.583 0.009 1 747 107 91 PHE H H 8.553 0.003 1 748 107 91 PHE HA H 4.431 0.007 1 749 107 91 PHE HB2 H 3.169 0.008 2 750 107 91 PHE HB3 H 3.068 0.013 2 751 107 91 PHE HD1 H 6.980 0.007 3 752 107 91 PHE HD2 H 6.980 0.007 3 753 107 91 PHE HE1 H 7.174 0.000 3 754 107 91 PHE HE2 H 7.174 0.000 3 755 107 91 PHE C C 177.987 0.002 1 756 107 91 PHE CA C 56.968 0.000 1 757 107 91 PHE CB C 37.281 0.074 1 758 107 91 PHE N N 117.768 0.018 1 759 108 92 ARG H H 7.532 0.003 1 760 108 92 ARG HA H 4.059 0.002 1 761 108 92 ARG HB2 H 1.883 0.015 2 762 108 92 ARG HB3 H 1.846 0.015 2 763 108 92 ARG HG2 H 1.756 0.005 2 764 108 92 ARG HG3 H 1.575 0.000 2 765 108 92 ARG HD2 H 3.198 0.000 2 766 108 92 ARG HD3 H 3.198 0.000 2 767 108 92 ARG C C 177.520 0.001 1 768 108 92 ARG CA C 58.690 0.000 1 769 108 92 ARG CB C 30.417 0.053 1 770 108 92 ARG CG C 27.352 0.000 1 771 108 92 ARG CD C 43.497 0.000 1 772 108 92 ARG N N 117.370 0.014 1 773 109 93 ARG H H 7.222 0.003 1 774 109 93 ARG HA H 3.967 0.003 1 775 109 93 ARG HB2 H 1.459 0.010 2 776 109 93 ARG HB3 H 1.157 0.013 2 777 109 93 ARG HG2 H 1.227 0.000 2 778 109 93 ARG HG3 H 0.917 0.004 2 779 109 93 ARG HD2 H 3.040 0.004 2 780 109 93 ARG HD3 H 2.842 0.003 2 781 109 93 ARG C C 176.168 0.005 1 782 109 93 ARG CA C 57.472 0.000 1 783 109 93 ARG CB C 31.746 0.028 1 784 109 93 ARG CG C 27.042 0.000 1 785 109 93 ARG CD C 43.311 0.000 1 786 109 93 ARG N N 117.482 0.006 1 787 110 94 TYR H H 8.823 0.003 1 788 110 94 TYR HA H 5.333 0.009 1 789 110 94 TYR HB2 H 3.043 0.004 2 790 110 94 TYR HB3 H 3.043 0.004 2 791 110 94 TYR HD1 H 7.295 0.007 3 792 110 94 TYR HD2 H 7.295 0.007 3 793 110 94 TYR HE1 H 6.821 0.008 3 794 110 94 TYR HE2 H 6.821 0.008 3 795 110 94 TYR C C 172.361 0.000 1 796 110 94 TYR CB C 38.546 0.068 1 797 110 94 TYR N N 116.126 0.007 1 798 111 95 PRO HA H 4.441 0.003 1 799 111 95 PRO HB2 H 2.420 0.003 2 800 111 95 PRO HB3 H 2.059 0.005 2 801 111 95 PRO HG2 H 2.135 0.002 2 802 111 95 PRO HD2 H 4.029 0.005 2 803 111 95 PRO HD3 H 3.358 0.002 2 804 111 95 PRO C C 178.491 0.000 1 805 111 95 PRO CA C 64.854 0.000 1 806 111 95 PRO CB C 31.694 0.053 1 807 111 95 PRO CG C 27.284 0.009 1 808 111 95 PRO CD C 50.449 0.076 1 809 112 96 HIS H H 8.274 0.003 1 810 112 96 HIS HA H 4.549 0.003 1 811 112 96 HIS HB2 H 3.314 0.004 2 812 112 96 HIS HB3 H 2.952 0.006 2 813 112 96 HIS HD2 H 7.295 0.006 1 814 112 96 HIS HE1 H 7.432 0.013 1 815 112 96 HIS C C 176.202 0.042 1 816 112 96 HIS CA C 58.597 0.000 1 817 112 96 HIS CB C 29.685 0.036 1 818 112 96 HIS N N 115.604 0.016 1 819 113 97 LEU H H 7.609 0.003 1 820 113 97 LEU HA H 4.228 0.003 1 821 113 97 LEU HB2 H 1.720 0.010 2 822 113 97 LEU HB3 H 1.481 0.009 2 823 113 97 LEU HG H 0.488 0.005 1 824 113 97 LEU HD1 H 0.012 0.004 2 825 113 97 LEU HD2 H 0.557 0.024 2 826 113 97 LEU C C 175.906 0.009 1 827 113 97 LEU CA C 54.105 0.000 1 828 113 97 LEU CB C 41.759 0.042 1 829 113 97 LEU CG C 27.458 0.024 1 830 113 97 LEU CD1 C 25.756 0.041 2 831 113 97 LEU CD2 C 23.033 0.065 2 832 113 97 LEU N N 120.646 0.016 1 833 114 98 ARG H H 7.079 0.042 1 834 114 98 ARG C C 180.927 0.000 1 835 114 98 ARG N N 125.478 0.008 1 stop_ save_