data_19444 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for murine norovirus CR6 NS1/2 protein ; _BMRB_accession_number 19444 _BMRB_flat_file_name bmr19444.str _Entry_type original _Submission_date 2013-08-20 _Accession_date 2013-08-20 _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" 317 "13C chemical shifts" 109 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-21 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19436 'murine norovirus NS1/2 D94E mutant' 19439 'murine norovirus NS1/2 CW3 WT' stop_ _Original_release_date 2014-11-21 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 82 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1200 _Page_last 1209 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'murine norovirus CR6 NS1/2 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'murine norovirus CR6 NS1/2 protein' $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 8028.164 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MRGSHHHHHHGSGALAALHA DGPHAGLPVTRSDARVLIFN DWEERKRSEPWLRLDMSDKA IFRRYPHLR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 46 MET 2 47 ARG 3 48 GLY 4 49 SER 5 50 HIS 6 51 HIS 7 52 HIS 8 53 HIS 9 54 HIS 10 55 HIS 11 56 GLY 12 57 SER 13 58 GLY 14 59 ALA 15 60 LEU 16 61 ALA 17 62 ALA 18 63 LEU 19 64 HIS 20 65 ALA 21 66 ASP 22 67 GLY 23 68 PRO 24 69 HIS 25 70 ALA 26 71 GLY 27 72 LEU 28 73 PRO 29 74 VAL 30 75 THR 31 76 ARG 32 77 SER 33 78 ASP 34 79 ALA 35 80 ARG 36 81 VAL 37 82 LEU 38 83 ILE 39 84 PHE 40 85 ASN 41 86 ASP 42 87 TRP 43 88 GLU 44 89 GLU 45 90 ARG 46 91 LYS 47 92 ARG 48 93 SER 49 94 GLU 50 95 PRO 51 96 TRP 52 97 LEU 53 98 ARG 54 99 LEU 55 100 ASP 56 101 MET 57 102 SER 58 103 ASP 59 104 LYS 60 105 ALA 61 106 ILE 62 107 PHE 63 108 ARG 64 109 ARG 65 110 TYR 66 111 PRO 67 112 HIS 68 113 LEU 69 114 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 2MCK "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Murine Norovirus Cr6 Ns1/2 Protein" 100.00 69 100.00 100.00 4.35e-41 GB ABU55606 "polyprotein [Murine norovirus GV/CR6/2005/USA]" 82.61 1687 100.00 100.00 1.31e-29 GB AEY83582 "polyprotein [Murine norovirus GV/CR6/2005/USA]" 82.61 1687 100.00 100.00 1.31e-29 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 0.5 mM 'natural abundance' DSS 0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' $entity 0.5 mM '[U-100% 13C; U-100% 15N]' DSS 0 mM '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_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_900 _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_2 save_ save_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 '2D 1H-15N HSQC' CBCANH '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'murine norovirus CR6 NS1/2 protein' _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 58 13 GLY CA C 45.299 0.000 1 2 59 14 ALA H H 7.997 0.002 1 3 59 14 ALA HA H 4.284 0.006 1 4 59 14 ALA HB H 1.332 0.007 1 5 59 14 ALA CA C 52.296 0.000 1 6 59 14 ALA CB C 19.633 0.003 1 7 59 14 ALA N N 123.352 0.031 1 8 60 15 LEU H H 8.169 0.002 1 9 60 15 LEU HA H 4.453 0.006 1 10 60 15 LEU HB2 H 1.569 0.009 2 11 60 15 LEU HB3 H 1.501 0.009 2 12 60 15 LEU HD1 H 0.888 0.000 2 13 60 15 LEU HD2 H 0.837 0.000 2 14 60 15 LEU CA C 54.287 0.002 1 15 60 15 LEU CB C 43.255 0.002 1 16 60 15 LEU N N 120.985 0.019 1 17 61 16 ALA H H 8.445 0.003 1 18 61 16 ALA HA H 4.497 0.013 1 19 61 16 ALA HB H 1.296 0.009 1 20 61 16 ALA CA C 51.227 0.008 1 21 61 16 ALA CB C 20.176 0.029 1 22 61 16 ALA N N 125.303 0.015 1 23 62 17 ALA H H 8.583 0.002 1 24 62 17 ALA HA H 4.316 0.010 1 25 62 17 ALA HB H 1.309 0.011 1 26 62 17 ALA CA C 52.009 0.000 1 27 62 17 ALA CB C 18.985 0.012 1 28 62 17 ALA N N 127.804 0.027 1 29 63 18 LEU H H 8.077 0.004 1 30 63 18 LEU HA H 4.884 0.011 1 31 63 18 LEU HB2 H 1.589 0.007 2 32 63 18 LEU HB3 H 1.300 0.009 2 33 63 18 LEU HG H 1.534 0.007 1 34 63 18 LEU HD1 H 0.838 0.007 2 35 63 18 LEU HD2 H 0.559 0.010 2 36 63 18 LEU CA C 51.892 0.062 1 37 63 18 LEU CB C 44.132 0.026 1 38 63 18 LEU N N 120.096 0.029 1 39 64 19 HIS H H 8.629 0.002 1 40 64 19 HIS HA H 4.240 0.010 1 41 64 19 HIS HB2 H 3.281 0.012 2 42 64 19 HIS HB3 H 3.041 0.006 2 43 64 19 HIS HD2 H 6.734 0.007 1 44 64 19 HIS HE1 H 7.973 0.000 1 45 64 19 HIS CA C 58.026 0.000 1 46 64 19 HIS CB C 31.338 0.000 1 47 64 19 HIS N N 122.245 0.015 1 48 65 20 ALA HA H 4.350 0.006 1 49 65 20 ALA HB H 1.485 0.007 1 50 65 20 ALA CA C 53.349 0.000 1 51 65 20 ALA CB C 19.718 0.000 1 52 66 21 ASP H H 7.869 0.003 1 53 66 21 ASP HA H 4.689 0.007 1 54 66 21 ASP HB2 H 2.806 0.007 2 55 66 21 ASP HB3 H 2.806 0.007 2 56 66 21 ASP CA C 52.522 0.011 1 57 66 21 ASP CB C 42.751 0.006 1 58 66 21 ASP N N 115.211 0.031 1 59 67 22 GLY H H 8.441 0.004 1 60 67 22 GLY HA2 H 4.474 0.000 2 61 67 22 GLY HA3 H 3.815 0.009 2 62 67 22 GLY CA C 45.266 0.000 1 63 67 22 GLY N N 105.349 0.021 1 64 68 23 PRO HA H 4.119 0.007 1 65 68 23 PRO HB2 H 1.100 0.001 2 66 68 23 PRO HB3 H 2.073 0.001 2 67 68 23 PRO HG2 H 1.348 0.006 2 68 68 23 PRO HG3 H 1.812 0.001 2 69 68 23 PRO HD2 H 3.582 0.006 2 70 68 23 PRO HD3 H 3.398 0.002 2 71 68 23 PRO CA C 64.204 0.000 1 72 68 23 PRO CB C 31.521 0.000 1 73 69 24 HIS H H 8.503 0.004 1 74 69 24 HIS HA H 4.685 0.007 1 75 69 24 HIS HB2 H 2.557 0.011 2 76 69 24 HIS HB3 H 2.162 0.005 2 77 69 24 HIS HD2 H 6.579 0.000 1 78 69 24 HIS HE1 H 7.669 0.000 1 79 69 24 HIS CA C 52.986 0.006 1 80 69 24 HIS CB C 29.477 0.008 1 81 69 24 HIS N N 116.893 0.021 1 82 70 25 ALA H H 6.892 0.003 1 83 70 25 ALA HA H 3.567 0.009 1 84 70 25 ALA HB H 1.194 0.009 1 85 70 25 ALA CA C 53.779 0.001 1 86 70 25 ALA CB C 18.200 0.001 1 87 70 25 ALA N N 120.705 0.030 1 88 71 26 GLY H H 9.144 0.002 1 89 71 26 GLY HA2 H 4.246 0.011 2 90 71 26 GLY HA3 H 3.698 0.010 2 91 71 26 GLY CA C 45.346 0.012 1 92 71 26 GLY N N 109.407 0.023 1 93 72 27 LEU H H 8.255 0.003 1 94 72 27 LEU HA H 4.860 0.008 1 95 72 27 LEU HB2 H 2.023 0.011 2 96 72 27 LEU HB3 H 1.143 0.006 2 97 72 27 LEU HG H 1.488 0.009 1 98 72 27 LEU HD1 H 0.750 0.006 2 99 72 27 LEU HD2 H 1.147 0.001 2 100 72 27 LEU CA C 52.076 0.000 1 101 72 27 LEU CB C 41.464 0.000 1 102 72 27 LEU N N 119.969 0.019 1 103 73 28 PRO HA H 4.838 0.002 1 104 73 28 PRO HB2 H 1.629 0.006 2 105 73 28 PRO HB3 H 1.870 0.006 2 106 73 28 PRO HG2 H 1.324 0.004 2 107 73 28 PRO HG3 H 0.706 0.001 2 108 73 28 PRO HD2 H 3.500 0.005 2 109 73 28 PRO HD3 H 3.236 0.002 2 110 73 28 PRO CA C 61.510 0.000 1 111 73 28 PRO CB C 31.407 0.000 1 112 74 29 VAL H H 7.729 0.002 1 113 74 29 VAL HA H 3.489 0.009 1 114 74 29 VAL HB H 1.911 0.011 1 115 74 29 VAL HG1 H 0.792 0.006 2 116 74 29 VAL HG2 H 0.095 0.009 2 117 74 29 VAL CA C 65.653 0.001 1 118 74 29 VAL CB C 31.323 0.000 1 119 74 29 VAL N N 121.438 0.016 1 120 75 30 THR H H 8.763 0.005 1 121 75 30 THR HA H 5.015 0.005 1 122 75 30 THR HB H 4.704 0.002 1 123 75 30 THR HG2 H 1.265 0.007 1 124 75 30 THR CA C 59.822 0.000 1 125 75 30 THR CB C 74.087 0.000 1 126 75 30 THR N N 108.826 0.019 1 127 76 31 ARG HA H 3.930 0.007 1 128 76 31 ARG HB2 H 2.082 0.006 2 129 76 31 ARG HB3 H 2.082 0.006 2 130 76 31 ARG HG2 H 1.888 0.002 2 131 76 31 ARG HG3 H 1.888 0.002 2 132 77 32 SER H H 8.231 0.003 1 133 77 32 SER HA H 4.133 0.006 1 134 77 32 SER HB2 H 3.864 0.005 2 135 77 32 SER HB3 H 3.864 0.005 2 136 77 32 SER CA C 60.600 0.000 1 137 77 32 SER CB C 62.378 0.094 1 138 77 32 SER N N 114.493 0.020 1 139 78 33 ASP H H 7.388 0.007 1 140 78 33 ASP HA H 4.408 0.006 1 141 78 33 ASP HB2 H 3.017 0.010 2 142 78 33 ASP HB3 H 2.711 0.008 2 143 78 33 ASP CA C 58.079 0.013 1 144 78 33 ASP CB C 43.334 0.003 1 145 78 33 ASP N N 120.698 0.042 1 146 79 34 ALA H H 7.873 0.002 1 147 79 34 ALA HA H 3.724 0.010 1 148 79 34 ALA HB H 1.418 0.009 1 149 79 34 ALA CA C 54.901 0.037 1 150 79 34 ALA CB C 19.746 0.004 1 151 79 34 ALA N N 120.570 0.020 1 152 80 35 ARG H H 8.117 0.002 1 153 80 35 ARG HA H 3.808 0.009 1 154 80 35 ARG HB2 H 2.100 0.008 2 155 80 35 ARG HB3 H 1.976 0.002 2 156 80 35 ARG HG2 H 1.535 0.000 2 157 80 35 ARG HG3 H 1.535 0.000 2 158 80 35 ARG CA C 61.567 0.006 1 159 80 35 ARG CB C 30.431 0.068 1 160 80 35 ARG N N 116.347 0.014 1 161 81 36 VAL H H 7.373 0.006 1 162 81 36 VAL HA H 3.668 0.006 1 163 81 36 VAL HB H 2.324 0.011 1 164 81 36 VAL HG1 H 1.048 0.018 2 165 81 36 VAL HG2 H 0.937 0.009 2 166 81 36 VAL CA C 66.913 0.002 1 167 81 36 VAL CB C 31.772 0.024 1 168 81 36 VAL N N 119.158 0.019 1 169 82 37 LEU H H 7.589 0.004 1 170 82 37 LEU HA H 4.112 0.012 1 171 82 37 LEU HB2 H 2.167 0.010 2 172 82 37 LEU HB3 H 1.631 0.009 2 173 82 37 LEU HG H 1.818 0.007 1 174 82 37 LEU HD1 H 0.808 0.005 2 175 82 37 LEU HD2 H 0.915 0.006 2 176 82 37 LEU CA C 58.255 0.005 1 177 82 37 LEU CB C 41.504 0.012 1 178 82 37 LEU N N 118.515 0.022 1 179 83 38 ILE H H 8.755 0.002 1 180 83 38 ILE HA H 3.774 0.009 1 181 83 38 ILE HB H 1.913 0.010 1 182 83 38 ILE HG12 H 2.179 0.011 2 183 83 38 ILE HG13 H 1.161 0.006 2 184 83 38 ILE HG2 H 0.977 0.008 1 185 83 38 ILE HD1 H 0.901 0.004 1 186 83 38 ILE CA C 65.831 0.002 1 187 83 38 ILE CB C 38.588 0.000 1 188 83 38 ILE N N 121.181 0.024 1 189 84 39 PHE H H 8.683 0.002 1 190 84 39 PHE HA H 4.162 0.009 1 191 84 39 PHE HB2 H 3.394 0.013 2 192 84 39 PHE HB3 H 3.311 0.012 2 193 84 39 PHE HD1 H 7.311 0.011 3 194 84 39 PHE HD2 H 7.311 0.011 3 195 84 39 PHE HE1 H 7.389 0.002 3 196 84 39 PHE HE2 H 7.389 0.002 3 197 84 39 PHE CA C 62.656 0.005 1 198 84 39 PHE CB C 39.064 0.017 1 199 84 39 PHE N N 123.192 0.019 1 200 85 40 ASN H H 8.892 0.002 1 201 85 40 ASN HA H 4.465 0.007 1 202 85 40 ASN HB2 H 3.007 0.012 2 203 85 40 ASN HB3 H 2.928 0.006 2 204 85 40 ASN CA C 56.147 0.049 1 205 85 40 ASN CB C 37.903 0.055 1 206 85 40 ASN N N 118.056 0.027 1 207 86 41 ASP H H 8.146 0.002 1 208 86 41 ASP HA H 4.452 0.009 1 209 86 41 ASP HB2 H 2.888 0.008 2 210 86 41 ASP HB3 H 2.798 0.009 2 211 86 41 ASP CA C 57.297 0.000 1 212 86 41 ASP CB C 42.267 0.000 1 213 86 41 ASP N N 120.374 0.021 1 214 87 42 TRP H H 8.121 0.004 1 215 87 42 TRP HA H 3.957 0.012 1 216 87 42 TRP HB2 H 3.232 0.008 2 217 87 42 TRP HB3 H 3.457 0.013 2 218 87 42 TRP HD1 H 6.744 0.006 1 219 87 42 TRP HE1 H 9.381 0.002 1 220 87 42 TRP HE3 H 7.015 0.008 1 221 87 42 TRP HZ2 H 7.435 0.004 1 222 87 42 TRP CA C 61.787 0.000 1 223 87 42 TRP CB C 27.946 0.000 1 224 87 42 TRP N N 121.401 0.000 1 225 87 42 TRP NE1 N 128.263 0.000 1 226 88 43 GLU H H 8.613 0.002 1 227 88 43 GLU HA H 2.946 0.010 1 228 88 43 GLU HB2 H 1.875 0.003 2 229 88 43 GLU HB3 H 1.811 0.008 2 230 88 43 GLU HG2 H 2.035 0.008 2 231 88 43 GLU HG3 H 1.913 0.008 2 232 88 43 GLU CA C 59.670 0.028 1 233 88 43 GLU CB C 29.540 0.000 1 234 88 43 GLU N N 117.779 0.017 1 235 89 44 GLU H H 7.456 0.003 1 236 89 44 GLU HA H 4.001 0.010 1 237 89 44 GLU HB2 H 2.122 0.014 2 238 89 44 GLU HB3 H 2.079 0.008 2 239 89 44 GLU HG2 H 2.287 0.008 2 240 89 44 GLU HG3 H 2.250 0.006 2 241 89 44 GLU CA C 58.490 0.000 1 242 89 44 GLU CB C 29.888 0.075 1 243 89 44 GLU N N 116.209 0.034 1 244 90 45 ARG H H 8.134 0.004 1 245 90 45 ARG HA H 3.953 0.009 1 246 90 45 ARG HB2 H 1.820 0.000 2 247 90 45 ARG HB3 H 1.761 0.008 2 248 90 45 ARG HG2 H 1.502 0.000 2 249 90 45 ARG HG3 H 1.502 0.000 2 250 90 45 ARG CA C 58.577 0.000 1 251 90 45 ARG CB C 31.731 0.015 1 252 90 45 ARG N N 119.957 0.023 1 253 91 46 LYS H H 8.325 0.002 1 254 91 46 LYS HA H 3.672 0.010 1 255 91 46 LYS HB2 H 1.222 0.011 2 256 91 46 LYS HB3 H 0.766 0.008 2 257 91 46 LYS HG2 H 0.641 0.087 2 258 91 46 LYS HG3 H 0.641 0.087 2 259 91 46 LYS HD2 H 0.812 0.001 2 260 91 46 LYS HD3 H 0.451 0.005 2 261 91 46 LYS CA C 57.710 0.016 1 262 91 46 LYS CB C 30.505 0.000 1 263 91 46 LYS N N 118.871 0.027 1 264 92 47 ARG H H 7.069 0.003 1 265 92 47 ARG HA H 3.875 0.007 1 266 92 47 ARG HB2 H 1.772 0.010 2 267 92 47 ARG HB3 H 1.726 0.010 2 268 92 47 ARG HG2 H 1.518 0.013 2 269 92 47 ARG HG3 H 1.518 0.013 2 270 92 47 ARG HD2 H 3.178 0.001 2 271 92 47 ARG HD3 H 3.178 0.001 2 272 92 47 ARG CA C 58.881 0.000 1 273 92 47 ARG CB C 29.785 0.007 1 274 92 47 ARG N N 117.453 0.027 1 275 93 48 SER H H 7.427 0.003 1 276 93 48 SER HA H 4.513 0.007 1 277 93 48 SER HB2 H 3.916 0.000 2 278 93 48 SER HB3 H 3.839 0.000 2 279 93 48 SER CA C 58.762 0.009 1 280 93 48 SER CB C 64.164 0.033 1 281 93 48 SER N N 110.842 0.017 1 282 94 49 GLU H H 7.629 0.004 1 283 94 49 GLU HA H 3.677 0.009 1 284 94 49 GLU HB2 H 1.498 0.005 2 285 94 49 GLU HB3 H 0.966 0.003 2 286 94 49 GLU HG2 H 2.024 0.000 2 287 94 49 GLU HG3 H 1.945 0.002 2 288 94 49 GLU CA C 52.886 0.000 1 289 94 49 GLU CB C 30.054 0.000 1 290 94 49 GLU N N 121.732 0.028 1 291 95 50 PRO HA H 4.308 0.010 1 292 95 50 PRO HB2 H 1.860 0.011 2 293 95 50 PRO HB3 H 2.227 0.000 2 294 95 50 PRO HG2 H 1.900 0.001 2 295 95 50 PRO HG3 H 2.959 0.004 2 296 95 50 PRO HD2 H 3.256 0.006 2 297 95 50 PRO HD3 H 3.675 0.004 2 298 95 50 PRO CA C 64.631 0.000 1 299 95 50 PRO CB C 31.484 0.000 1 300 96 51 TRP H H 6.840 0.003 1 301 96 51 TRP HA H 4.655 0.009 1 302 96 51 TRP HB2 H 3.398 0.011 2 303 96 51 TRP HB3 H 3.398 0.011 2 304 96 51 TRP HD1 H 7.181 0.007 1 305 96 51 TRP HE1 H 10.729 0.002 1 306 96 51 TRP HE3 H 7.723 0.000 1 307 96 51 TRP HZ2 H 7.623 0.006 1 308 96 51 TRP HZ3 H 7.324 0.002 1 309 96 51 TRP HH2 H 7.411 0.001 1 310 96 51 TRP CA C 56.766 0.000 1 311 96 51 TRP CB C 28.016 0.002 1 312 96 51 TRP N N 115.321 0.015 1 313 96 51 TRP NE1 N 132.383 0.000 1 314 97 52 LEU H H 7.287 0.003 1 315 97 52 LEU HA H 4.177 0.009 1 316 97 52 LEU HB2 H 1.396 0.011 2 317 97 52 LEU HB3 H 1.640 0.011 2 318 97 52 LEU HG H 1.592 0.006 1 319 97 52 LEU HD1 H 0.956 0.009 2 320 97 52 LEU HD2 H 0.875 0.007 2 321 97 52 LEU CA C 56.099 0.023 1 322 97 52 LEU CB C 43.228 0.006 1 323 97 52 LEU N N 125.159 0.032 1 324 98 53 ARG H H 8.898 0.003 1 325 98 53 ARG HA H 4.588 0.007 1 326 98 53 ARG HB2 H 1.800 0.007 2 327 98 53 ARG HB3 H 1.800 0.007 2 328 98 53 ARG HG2 H 1.655 0.001 2 329 98 53 ARG HG3 H 1.655 0.001 2 330 98 53 ARG CA C 55.090 0.000 1 331 98 53 ARG CB C 31.336 0.005 1 332 98 53 ARG N N 128.515 0.017 1 333 99 54 LEU H H 8.362 0.003 1 334 99 54 LEU HA H 3.596 0.009 1 335 99 54 LEU HB2 H -0.983 0.009 2 336 99 54 LEU HB3 H 0.947 0.008 2 337 99 54 LEU HG H 0.372 0.024 1 338 99 54 LEU HD1 H 0.917 0.005 2 339 99 54 LEU HD2 H 0.506 0.005 2 340 99 54 LEU CA C 54.578 0.047 1 341 99 54 LEU CB C 40.174 0.051 1 342 99 54 LEU N N 127.834 0.028 1 343 100 55 ASP H H 7.998 0.003 1 344 100 55 ASP HA H 4.712 0.006 1 345 100 55 ASP HB2 H 2.782 0.001 2 346 100 55 ASP HB3 H 2.352 0.005 2 347 100 55 ASP CA C 53.014 0.017 1 348 100 55 ASP CB C 41.398 0.060 1 349 100 55 ASP N N 127.038 0.026 1 350 101 56 MET H H 8.761 0.004 1 351 101 56 MET HA H 4.533 0.008 1 352 101 56 MET HB2 H 2.092 0.002 2 353 101 56 MET HB3 H 1.943 0.002 2 354 101 56 MET HG2 H 2.316 0.002 2 355 101 56 MET HG3 H 2.237 0.003 2 356 101 56 MET HE H 1.974 0.001 1 357 101 56 MET CA C 53.583 0.002 1 358 101 56 MET CB C 33.400 0.034 1 359 101 56 MET N N 122.551 0.032 1 360 102 57 SER H H 8.212 0.002 1 361 102 57 SER HA H 4.191 0.001 1 362 102 57 SER HB2 H 4.143 0.000 2 363 102 57 SER HB3 H 4.143 0.000 2 364 102 57 SER CA C 58.655 0.069 1 365 102 57 SER CB C 64.764 0.001 1 366 102 57 SER N N 116.261 0.027 1 367 103 58 ASP H H 8.791 0.002 1 368 103 58 ASP HA H 3.813 0.012 1 369 103 58 ASP HB2 H 2.432 0.005 2 370 103 58 ASP HB3 H 2.245 0.004 2 371 103 58 ASP CA C 57.468 0.042 1 372 103 58 ASP CB C 38.784 0.007 1 373 103 58 ASP N N 121.700 0.031 1 374 104 59 LYS H H 7.886 0.002 1 375 104 59 LYS HA H 3.781 0.005 1 376 104 59 LYS HB2 H 1.793 0.009 2 377 104 59 LYS HB3 H 1.717 0.008 2 378 104 59 LYS HG2 H 1.391 0.001 2 379 104 59 LYS HG3 H 1.391 0.001 2 380 104 59 LYS HD2 H 1.532 0.004 2 381 104 59 LYS HD3 H 1.532 0.004 2 382 104 59 LYS CA C 59.839 0.014 1 383 104 59 LYS CB C 32.172 0.008 1 384 104 59 LYS N N 116.308 0.021 1 385 105 60 ALA H H 7.343 0.002 1 386 105 60 ALA HA H 3.960 0.009 1 387 105 60 ALA HB H 1.307 0.010 1 388 105 60 ALA CA C 55.038 0.006 1 389 105 60 ALA CB C 17.941 0.000 1 390 105 60 ALA N N 122.364 0.026 1 391 106 61 ILE H H 8.124 0.002 1 392 106 61 ILE HA H 3.478 0.011 1 393 106 61 ILE HB H 1.803 0.020 1 394 106 61 ILE HG12 H 1.681 0.009 2 395 106 61 ILE HG13 H 1.681 0.009 2 396 106 61 ILE HG2 H 0.847 0.010 1 397 106 61 ILE HD1 H 0.769 0.009 1 398 106 61 ILE CA C 66.198 0.009 1 399 106 61 ILE CB C 37.523 0.000 1 400 106 61 ILE N N 119.713 0.025 1 401 107 62 PHE H H 8.448 0.002 1 402 107 62 PHE HA H 4.446 0.011 1 403 107 62 PHE HB2 H 3.180 0.013 2 404 107 62 PHE HB3 H 3.080 0.019 2 405 107 62 PHE HD1 H 6.985 0.006 3 406 107 62 PHE HD2 H 6.985 0.006 3 407 107 62 PHE HE1 H 7.170 0.004 3 408 107 62 PHE HE2 H 7.170 0.004 3 409 107 62 PHE CA C 56.927 0.004 1 410 107 62 PHE CB C 37.264 0.008 1 411 107 62 PHE N N 117.557 0.017 1 412 108 63 ARG H H 7.568 0.003 1 413 108 63 ARG HA H 4.083 0.005 1 414 108 63 ARG HB2 H 1.919 0.011 2 415 108 63 ARG HB3 H 1.874 0.002 2 416 108 63 ARG HG2 H 1.784 0.004 2 417 108 63 ARG HG3 H 1.615 0.007 2 418 108 63 ARG CA C 58.629 0.043 1 419 108 63 ARG CB C 30.460 0.028 1 420 108 63 ARG N N 117.407 0.023 1 421 109 64 ARG H H 7.281 0.003 1 422 109 64 ARG HA H 3.998 0.008 1 423 109 64 ARG HB2 H 1.524 0.010 2 424 109 64 ARG HB3 H 1.217 0.011 2 425 109 64 ARG HG2 H 1.174 0.002 2 426 109 64 ARG HG3 H 0.964 0.001 2 427 109 64 ARG HD2 H 3.058 0.005 2 428 109 64 ARG HD3 H 2.923 0.002 2 429 109 64 ARG CA C 57.555 0.005 1 430 109 64 ARG CB C 31.587 0.010 1 431 109 64 ARG N N 117.561 0.017 1 432 110 65 TYR H H 8.877 0.004 1 433 110 65 TYR HA H 5.328 0.009 1 434 110 65 TYR HB2 H 3.087 0.010 2 435 110 65 TYR HB3 H 3.087 0.010 2 436 110 65 TYR HD1 H 7.307 0.010 3 437 110 65 TYR HD2 H 7.307 0.010 3 438 110 65 TYR HE1 H 6.832 0.002 3 439 110 65 TYR HE2 H 6.832 0.002 3 440 110 65 TYR CA C 54.502 0.000 1 441 110 65 TYR CB C 38.489 0.000 1 442 110 65 TYR N N 116.115 0.017 1 443 111 66 PRO HA H 4.479 0.013 1 444 111 66 PRO HB2 H 2.448 0.002 2 445 111 66 PRO HB3 H 2.080 0.008 2 446 111 66 PRO HG3 H 2.129 0.012 2 447 111 66 PRO HD2 H 3.998 0.012 2 448 111 66 PRO HD3 H 3.350 0.010 2 449 111 66 PRO CA C 64.793 0.000 1 450 111 66 PRO CB C 31.671 0.000 1 451 112 67 HIS H H 8.300 0.002 1 452 112 67 HIS HA H 4.432 0.007 1 453 112 67 HIS HB2 H 2.618 0.003 2 454 112 67 HIS HB3 H 2.471 0.009 2 455 112 67 HIS HD2 H 6.681 0.001 1 456 112 67 HIS HE1 H 7.361 0.002 1 457 112 67 HIS CA C 58.474 0.003 1 458 112 67 HIS CB C 28.821 0.007 1 459 112 67 HIS N N 116.277 0.023 1 460 113 68 LEU H H 7.518 0.003 1 461 113 68 LEU HA H 4.101 0.010 1 462 113 68 LEU HB2 H 1.729 0.008 2 463 113 68 LEU HB3 H 1.457 0.008 2 464 113 68 LEU HG H 0.494 0.009 1 465 113 68 LEU HD1 H 0.503 0.011 2 466 113 68 LEU HD2 H 0.060 0.009 2 467 113 68 LEU CA C 54.203 0.009 1 468 113 68 LEU CB C 41.877 0.042 1 469 113 68 LEU N N 120.770 0.022 1 470 114 69 ARG H H 7.079 0.003 1 471 114 69 ARG HA H 3.113 0.010 1 472 114 69 ARG HB2 H 1.503 0.008 2 473 114 69 ARG HB3 H 1.260 0.016 2 474 114 69 ARG HG2 H 1.234 0.013 2 475 114 69 ARG HG3 H 1.112 0.008 2 476 114 69 ARG CA C 58.994 0.000 1 477 114 69 ARG CB C 30.884 0.000 1 478 114 69 ARG N N 125.441 0.022 1 stop_ save_