data_6501 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 15N, 13Ca and sidechain 13Cb chemical shift assignments of SARS-CoV Nsp9 ; _BMRB_accession_number 6501 _BMRB_flat_file_name bmr6501.str _Entry_type original _Submission_date 2005-02-12 _Accession_date 2005-02-16 _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 Hu Yunfei . . 2 Lescop Ewen . . 3 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 189 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-17 original author . stop_ _Original_release_date 2005-03-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone dynamics of SARS-CoV Nsp9 by NMR spectroscopy' _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 Hu Yunfei . . 2 Lescop Ewen . . 3 Jin Changwen . . stop_ _Journal_abbreviation . _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 'Nsp9 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Nsp9, chain 1' $Nsp9 'Nsp9, chain 2' $Nsp9 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Nsp9, chain 1' 1 'Nsp9, chain 2' stop_ loop_ _Biological_function 'virus genome replication and transcription' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nsp9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nsp9 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; NNELSPVALRQMSCAAGTTQ TACTDDNALAYYNNSKGGRF VLALLSDHQDLKWARFPKSD GTGTIYTELEPPCRFVTDTP KGPKVKYLYFIKGLNNLNRG MVLGSLAATVRLQ ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ASN 3 GLU 4 LEU 5 SER 6 PRO 7 VAL 8 ALA 9 LEU 10 ARG 11 GLN 12 MET 13 SER 14 CYS 15 ALA 16 ALA 17 GLY 18 THR 19 THR 20 GLN 21 THR 22 ALA 23 CYS 24 THR 25 ASP 26 ASP 27 ASN 28 ALA 29 LEU 30 ALA 31 TYR 32 TYR 33 ASN 34 ASN 35 SER 36 LYS 37 GLY 38 GLY 39 ARG 40 PHE 41 VAL 42 LEU 43 ALA 44 LEU 45 LEU 46 SER 47 ASP 48 HIS 49 GLN 50 ASP 51 LEU 52 LYS 53 TRP 54 ALA 55 ARG 56 PHE 57 PRO 58 LYS 59 SER 60 ASP 61 GLY 62 THR 63 GLY 64 THR 65 ILE 66 TYR 67 THR 68 GLU 69 LEU 70 GLU 71 PRO 72 PRO 73 CYS 74 ARG 75 PHE 76 VAL 77 THR 78 ASP 79 THR 80 PRO 81 LYS 82 GLY 83 PRO 84 LYS 85 VAL 86 LYS 87 TYR 88 LEU 89 TYR 90 PHE 91 ILE 92 LYS 93 GLY 94 LEU 95 ASN 96 ASN 97 LEU 98 ASN 99 ARG 100 GLY 101 MET 102 VAL 103 LEU 104 GLY 105 SER 106 LEU 107 ALA 108 ALA 109 THR 110 VAL 111 ARG 112 LEU 113 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1QZ8 "Crystal Structure Of Sars Coronavirus Nsp9" 100.00 113 100.00 100.00 1.40e-77 PDB 1UW7 "Nsp9 Protein From Sars-Coronavirus" 100.00 143 100.00 100.00 1.01e-77 PDB 3EE7 "Crystal Structure Of Sars-Cov Nsp9 G104e" 100.00 121 99.12 99.12 7.62e-77 DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 100.00 7073 100.00 100.00 2.88e-69 DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 100.00 4382 100.00 100.00 1.51e-69 DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 100.00 7073 100.00 100.00 2.88e-69 DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 100.00 4382 100.00 100.00 1.51e-69 DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 100.00 7073 100.00 100.00 2.88e-69 GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 100.00 4382 100.00 100.00 1.51e-69 GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 100.00 7073 100.00 100.00 2.88e-69 GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 100.00 7073 100.00 100.00 2.88e-69 GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 100.00 4382 100.00 100.00 1.66e-69 GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 100.00 7073 100.00 100.00 2.88e-69 REF NP_828849 "orf1ab polyprotein (pp1ab) [SARS coronavirus]" 100.00 7073 100.00 100.00 2.88e-69 REF NP_828850 "orf1a polyprotein (pp1a) [SARS coronavirus]" 100.00 4382 100.00 100.00 1.51e-69 REF NP_828867 "nsp9-pp1a/pp1ab [SARS coronavirus]" 100.00 113 100.00 100.00 1.40e-77 REF YP_003858583 "ORF1ab polyprotein [Bat coronavirus BM48-31/BGR/2008]" 100.00 7064 99.12 99.12 1.65e-68 SP P0C6F5 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4388 99.12 100.00 2.97e-69 SP P0C6F8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4376 99.12 100.00 3.21e-69 SP P0C6T7 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4380 99.12 100.00 6.00e-69 SP P0C6U8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4382 100.00 100.00 1.51e-69 SP P0C6V9 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 100.00 7079 99.12 100.00 5.82e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nsp9 SARS-CoV . Viruses 'Not applicable' coronavirus 'Severe Acute Respiratory Syndrome associated coronavirus' 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 $Nsp9 'recombinant technology' . . . . . 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 $Nsp9 0.8 mM '[U-90% 13C; U-90% 15N; U-80% 2H]' $Nsp9 0.8 mM '[U-90% 13C; U-90% 15N; U-80% 2H]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label $sample_1 save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Nsp9, chain 1' _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 ASN H H 8.602 0.01 1 2 . 1 ASN CA C 53.2 0.4 1 3 . 1 ASN CB C 38.4 0.4 1 4 . 1 ASN N N 120.5 0.1 1 5 . 2 ASN H H 8.487 0.01 1 6 . 2 ASN CA C 53.2 0.4 1 7 . 2 ASN CB C 38.3 0.4 1 8 . 2 ASN N N 119.8 0.1 1 9 . 3 GLU H H 8.400 0.01 1 10 . 3 GLU CA C 56.4 0.4 1 11 . 3 GLU CB C 29.5 0.4 1 12 . 3 GLU N N 121.4 0.1 1 13 . 4 LEU H H 8.239 0.01 1 14 . 4 LEU CA C 54.6 0.4 1 15 . 4 LEU CB C 41.5 0.4 1 16 . 4 LEU N N 123.1 0.1 1 17 . 5 SER H H 8.264 0.01 1 18 . 5 SER CA C 55.9 0.4 1 19 . 5 SER CB C 63.0 0.4 1 20 . 5 SER N N 118.4 0.1 1 21 . 6 PRO CA C 63.3 0.4 1 22 . 7 VAL H H 8.091 0.01 1 23 . 7 VAL CA C 62.0 0.4 1 24 . 7 VAL CB C 31.8 0.4 1 25 . 7 VAL N N 120.2 0.1 1 26 . 8 ALA H H 8.303 0.01 1 27 . 8 ALA CA C 56.4 0.4 9 28 . 8 ALA CB C 18.6 0.4 1 29 . 8 ALA N N 128.1 0.1 1 30 . 9 LEU H H 8.279 0.01 1 31 . 9 LEU CA C 54.4 0.4 1 32 . 9 LEU N N 123.3 0.1 1 33 . 10 ARG H H 8.423 0.01 1 34 . 10 ARG CA C 53.7 0.4 1 35 . 10 ARG CB C 31.6 0.4 9 36 . 10 ARG N N 124.0 0.1 1 37 . 11 GLN H H 8.286 0.01 1 38 . 11 GLN CA C 53.6 0.4 1 39 . 11 GLN CB C 32.2 0.4 1 40 . 11 GLN N N 116.4 0.1 1 41 . 12 MET H H 9.115 0.01 1 42 . 12 MET CA C 54.3 0.4 1 43 . 12 MET CB C 35.2 0.4 1 44 . 12 MET N N 119.3 0.1 1 45 . 13 SER H H 8.895 0.01 1 46 . 13 SER CA C 58.7 0.4 1 47 . 13 SER CB C 63.5 0.4 1 48 . 13 SER N N 119.5 0.1 1 49 . 14 CYS H H 8.769 0.01 1 50 . 14 CYS CA C 56.7 0.4 1 51 . 14 CYS CB C 31.4 0.4 1 52 . 14 CYS N N 119.9 0.1 1 53 . 15 ALA H H 7.825 0.01 1 54 . 15 ALA CA C 50.2 0.4 1 55 . 15 ALA CB C 20.5 0.4 1 56 . 15 ALA N N 122.5 0.1 1 57 . 16 ALA H H 8.813 0.01 1 58 . 16 ALA CA C 50.8 0.4 1 59 . 16 ALA CB C 23.9 0.4 1 60 . 16 ALA N N 123.0 0.1 1 61 . 17 GLY H H 8.956 0.01 1 62 . 17 GLY CA C 45.3 0.4 1 63 . 17 GLY N N 107.7 0.1 1 64 . 18 THR H H 9.107 0.01 1 65 . 18 THR CA C 64.5 0.4 1 66 . 18 THR N N 116.6 0.1 1 67 . 19 THR H H 7.277 0.01 1 68 . 19 THR CA C 59.0 0.4 1 69 . 19 THR CB C 71.8 0.4 1 70 . 19 THR N N 109.4 0.1 1 71 . 20 GLN H H 8.543 0.01 1 72 . 20 GLN CA C 59.2 0.4 1 73 . 20 GLN CB C 26.4 0.4 1 74 . 20 GLN N N 119.8 0.1 1 75 . 21 THR H H 7.515 0.01 1 76 . 21 THR CA C 62.7 0.4 1 77 . 21 THR CB C 68.5 0.4 1 78 . 21 THR N N 107.7 0.1 1 79 . 22 ALA H H 7.316 0.01 1 80 . 22 ALA CA C 51.4 0.4 1 81 . 22 ALA CB C 18.7 0.4 1 82 . 22 ALA N N 124.1 0.1 1 83 . 23 CYS H H 7.680 0.01 1 84 . 23 CYS CA C 59.4 0.4 1 85 . 23 CYS N N 119.6 0.1 1 86 . 24 THR H H 8.232 0.01 1 87 . 24 THR CA C 61.6 0.4 1 88 . 24 THR CB C 69.8 0.4 1 89 . 24 THR N N 119.4 0.1 1 90 . 25 ASP H H 8.253 0.01 1 91 . 25 ASP CA C 53.9 0.4 1 92 . 25 ASP CB C 42.1 0.4 1 93 . 25 ASP N N 122.3 0.1 1 94 . 26 ASP H H 8.655 0.01 1 95 . 26 ASP CA C 55.0 0.4 1 96 . 26 ASP CB C 41.9 0.4 1 97 . 26 ASP N N 121.2 0.1 1 98 . 27 ASN H H 8.652 0.01 1 99 . 27 ASN CA C 52.2 0.4 1 100 . 27 ASN CB C 39.1 0.4 9 101 . 27 ASN N N 121.1 0.1 1 102 . 28 ALA H H 8.313 0.01 1 103 . 28 ALA CA C 51.2 0.4 1 104 . 28 ALA CB C 20.9 0.4 1 105 . 28 ALA N N 122.8 0.1 1 106 . 29 LEU H H 8.529 0.01 1 107 . 29 LEU CA C 53.4 0.4 1 108 . 29 LEU CB C 44.3 0.4 1 109 . 29 LEU N N 121.7 0.1 1 110 . 30 ALA H H 9.612 0.01 1 111 . 30 ALA CA C 49.9 0.4 1 112 . 30 ALA CB C 20.5 0.4 1 113 . 30 ALA N N 126.3 0.1 1 114 . 31 TYR H H 9.117 0.01 1 115 . 31 TYR CA C 56.7 0.4 1 116 . 31 TYR CB C 40.2 0.4 1 117 . 31 TYR N N 121.1 0.1 1 118 . 32 TYR H H 9.315 0.01 1 119 . 32 TYR CA C 55.1 0.4 1 120 . 32 TYR CB C 42.5 0.4 1 121 . 32 TYR N N 120.7 0.1 1 122 . 33 ASN H H 8.937 0.01 1 123 . 33 ASN CA C 51.0 0.4 1 124 . 33 ASN CB C 41.1 0.4 1 125 . 33 ASN N N 117.6 0.1 1 126 . 34 ASN H H 8.860 0.01 1 127 . 34 ASN CA C 52.8 0.4 1 128 . 34 ASN CB C 39.1 0.4 1 129 . 34 ASN N N 122.5 0.1 1 130 . 35 SER H H 8.292 0.01 1 131 . 35 SER CA C 58.0 0.4 1 132 . 35 SER CB C 64.8 0.4 1 133 . 35 SER N N 118.2 0.1 1 134 . 36 LYS H H 8.535 0.01 1 135 . 36 LYS CA C 58.4 0.4 1 136 . 36 LYS N N 118.7 0.1 1 137 . 37 GLY H H 8.427 0.01 1 138 . 37 GLY CA C 44.8 0.4 1 139 . 37 GLY N N 111.1 0.1 1 140 . 38 GLY H H 7.731 0.01 1 141 . 38 GLY CA C 44.0 0.4 1 142 . 38 GLY N N 109.4 0.1 1 143 . 39 ARG H H 8.366 0.01 1 144 . 39 ARG CA C 56.3 0.4 1 145 . 39 ARG CB C 29.7 0.4 1 146 . 39 ARG N N 121.6 0.1 1 147 . 40 PHE H H 8.967 0.01 1 148 . 40 PHE CA C 56.0 0.4 1 149 . 40 PHE CB C 39.2 0.4 1 150 . 40 PHE N N 127.2 0.1 1 151 . 41 VAL H H 8.073 0.01 1 152 . 41 VAL CA C 63.0 0.4 1 153 . 41 VAL CB C 31.0 0.4 1 154 . 41 VAL N N 127.7 0.1 1 155 . 42 LEU H H 8.746 0.01 1 156 . 42 LEU CA C 56.1 0.4 1 157 . 42 LEU CB C 44.5 0.4 1 158 . 42 LEU N N 124.1 0.1 1 159 . 43 ALA H H 7.511 0.01 1 160 . 43 ALA CA C 50.6 0.4 1 161 . 43 ALA CB C 23.6 0.4 1 162 . 43 ALA N N 115.5 0.1 1 163 . 44 LEU H H 9.497 0.01 1 164 . 44 LEU CA C 53.5 0.4 1 165 . 44 LEU CB C 46.3 0.4 1 166 . 44 LEU N N 121.1 0.1 1 167 . 45 LEU H H 9.650 0.01 1 168 . 45 LEU CA C 53.2 0.4 1 169 . 45 LEU CB C 46.2 0.4 1 170 . 45 LEU N N 123.3 0.1 1 171 . 46 SER H H 9.466 0.01 1 172 . 46 SER CA C 56.5 0.4 1 173 . 46 SER CB C 65.7 0.4 1 174 . 46 SER N N 118.5 0.1 1 175 . 47 ASP H H 9.127 0.01 1 176 . 47 ASP CA C 55.9 0.4 1 177 . 47 ASP CB C 40.8 0.4 1 178 . 47 ASP N N 125.4 0.1 1 179 . 48 HIS H H 8.705 0.01 1 180 . 48 HIS CA C 55.9 0.4 1 181 . 48 HIS CB C 31.0 0.4 1 182 . 48 HIS N N 118.4 0.1 1 183 . 49 GLN H H 8.138 0.01 1 184 . 49 GLN CA C 56.2 0.4 9 185 . 49 GLN CB C 29.4 0.4 1 186 . 49 GLN N N 120.6 0.1 1 187 . 50 ASP H H 8.401 0.01 1 188 . 50 ASP CA C 52.9 0.4 1 189 . 50 ASP CB C 39.7 0.4 1 190 . 50 ASP N N 118.3 0.1 1 191 . 51 LEU H H 7.790 0.01 1 192 . 51 LEU CA C 55.4 0.4 1 193 . 51 LEU CB C 40.2 0.4 1 194 . 51 LEU N N 117.6 0.1 1 195 . 52 LYS H H 8.098 0.01 1 196 . 52 LYS CA C 56.2 0.4 1 197 . 52 LYS CB C 36.3 0.4 1 198 . 52 LYS N N 118.6 0.1 1 199 . 53 TRP H H 7.952 0.01 1 200 . 53 TRP CA C 55.3 0.4 1 201 . 53 TRP CB C 34.0 0.4 1 202 . 53 TRP N N 117.9 0.1 1 203 . 54 ALA H H 9.127 0.01 1 204 . 54 ALA CA C 50.2 0.4 1 205 . 54 ALA CB C 23.4 0.4 1 206 . 54 ALA N N 122.1 0.1 1 207 . 55 ARG H H 8.189 0.01 1 208 . 55 ARG CA C 53.8 0.4 1 209 . 55 ARG CB C 32.9 0.4 1 210 . 55 ARG N N 121.3 0.1 1 211 . 56 PHE H H 8.681 0.01 1 212 . 56 PHE CA C 54.1 0.4 1 213 . 56 PHE CB C 40.2 0.4 1 214 . 56 PHE N N 122.9 0.1 1 215 . 57 PRO CA C 63.1 0.4 1 216 . 57 PRO CB C 31.3 0.4 1 217 . 58 LYS H H 7.993 0.01 1 218 . 58 LYS CA C 57.1 0.4 1 219 . 58 LYS CB C 31.0 0.4 1 220 . 58 LYS N N 127.3 0.1 1 221 . 59 SER CA C 60.6 0.4 1 222 . 60 ASP H H 7.780 0.01 1 223 . 60 ASP CA C 53.0 0.4 1 224 . 60 ASP CB C 40.1 0.4 1 225 . 60 ASP N N 118.9 0.1 1 226 . 61 GLY H H 7.988 0.01 1 227 . 61 GLY CA C 45.5 0.4 1 228 . 61 GLY N N 107.2 0.1 1 229 . 62 THR H H 8.025 0.01 1 230 . 62 THR CA C 62.0 0.4 1 231 . 62 THR CB C 69.9 0.4 1 232 . 62 THR N N 110.9 0.1 1 233 . 63 GLY H H 7.896 0.01 1 234 . 63 GLY CA C 44.6 0.4 1 235 . 63 GLY N N 108.8 0.1 1 236 . 64 THR H H 8.530 0.01 1 237 . 64 THR CA C 61.4 0.4 1 238 . 64 THR CB C 71.6 0.4 1 239 . 64 THR N N 116.5 0.1 1 240 . 65 ILE H H 8.910 0.01 1 241 . 65 ILE CA C 59.5 0.4 1 242 . 65 ILE CB C 40.1 0.4 1 243 . 65 ILE N N 124.1 0.1 1 244 . 66 TYR H H 8.544 0.01 1 245 . 66 TYR CA C 56.7 0.4 1 246 . 66 TYR CB C 40.5 0.4 1 247 . 66 TYR N N 122.8 0.1 1 248 . 67 THR H H 9.456 0.01 1 249 . 67 THR CA C 60.8 0.4 1 250 . 67 THR CB C 71.4 0.4 1 251 . 67 THR N N 119.1 0.1 1 252 . 68 GLU H H 8.957 0.01 1 253 . 68 GLU CA C 56.0 0.4 1 254 . 68 GLU CB C 29.9 0.4 1 255 . 68 GLU N N 130.4 0.1 1 256 . 69 LEU H H 7.313 0.01 1 257 . 69 LEU CA C 52.8 0.4 1 258 . 69 LEU CB C 42.8 0.4 1 259 . 69 LEU N N 122.3 0.1 1 260 . 70 GLU H H 8.621 0.01 1 261 . 70 GLU CA C 55.1 0.4 1 262 . 70 GLU CB C 28.0 0.4 1 263 . 70 GLU N N 121.4 0.1 1 264 . 72 PRO CA C 63.3 0.4 1 265 . 73 CYS H H 8.364 0.01 1 266 . 73 CYS CA C 56.8 0.4 1 267 . 73 CYS CB C 32.9 0.4 1 268 . 73 CYS N N 122.4 0.1 1 269 . 74 ARG H H 8.685 0.01 1 270 . 74 ARG CA C 56.3 0.4 1 271 . 74 ARG N N 126.2 0.1 1 272 . 76 VAL H H 8.541 0.01 1 273 . 76 VAL CA C 61.5 0.4 1 274 . 76 VAL N N 123.7 0.1 1 275 . 77 THR H H 8.595 0.01 1 276 . 77 THR CA C 59.1 0.4 1 277 . 77 THR CB C 70.9 0.4 1 278 . 77 THR N N 119.9 0.1 1 279 . 78 ASP H H 8.564 0.01 1 280 . 78 ASP CA C 54.5 0.4 1 281 . 78 ASP CB C 41.8 0.4 1 282 . 78 ASP N N 124.6 0.1 1 283 . 79 THR H H 7.568 0.01 1 284 . 79 THR CA C 59.7 0.4 1 285 . 79 THR CB C 70.7 0.4 1 286 . 79 THR N N 115.1 0.1 1 287 . 80 PRO CA C 64.7 0.4 1 288 . 80 PRO CB C 31.4 0.4 1 289 . 81 LYS H H 7.667 0.01 1 290 . 81 LYS CA C 54.6 0.4 1 291 . 81 LYS CB C 31.7 0.4 1 292 . 81 LYS N N 114.8 0.1 1 293 . 82 GLY H H 7.748 0.01 1 294 . 82 GLY CA C 43.5 0.4 1 295 . 82 GLY N N 110.1 0.1 1 296 . 83 PRO CA C 62.9 0.4 1 297 . 83 PRO CB C 31.3 0.4 1 298 . 84 LYS H H 8.967 0.01 1 299 . 84 LYS CA C 54.0 0.4 1 300 . 84 LYS CB C 34.6 0.4 1 301 . 84 LYS N N 124.4 0.1 1 302 . 85 VAL H H 8.685 0.01 1 303 . 85 VAL CA C 62.5 0.4 1 304 . 85 VAL CB C 54.0 0.4 1 305 . 85 VAL N N 127.3 0.1 1 306 . 86 LYS H H 8.136 0.01 1 307 . 86 LYS CA C 57.3 0.4 1 308 . 86 LYS CB C 30.4 0.4 1 309 . 86 LYS N N 126.2 0.1 1 310 . 87 TYR CA C 57.4 0.4 1 311 . 88 LEU H H 8.855 0.01 1 312 . 88 LEU CA C 52.8 0.4 1 313 . 88 LEU CB C 43.8 0.4 1 314 . 88 LEU N N 125.8 0.1 1 315 . 89 TYR H H 9.916 0.01 1 316 . 89 TYR CA C 55.1 0.4 1 317 . 89 TYR CB C 40.2 0.4 1 318 . 89 TYR N N 127.7 0.1 1 319 . 90 PHE H H 8.921 0.01 1 320 . 90 PHE CA C 58.4 0.4 1 321 . 90 PHE CB C 38.8 0.4 1 322 . 90 PHE N N 123.3 0.1 1 323 . 91 ILE H H 7.515 0.01 1 324 . 91 ILE CA C 60.9 0.4 1 325 . 91 ILE CB C 37.2 0.4 1 326 . 91 ILE N N 119.7 0.1 1 327 . 92 LYS CA C 57.6 0.4 1 328 . 92 LYS CB C 30.6 0.4 1 329 . 93 GLY H H 8.443 0.01 1 330 . 93 GLY CA C 44.9 0.4 1 331 . 93 GLY N N 108.1 0.1 1 332 . 94 LEU H H 8.092 0.01 1 333 . 94 LEU CA C 54.7 0.4 1 334 . 94 LEU CB C 41.5 0.4 1 335 . 94 LEU N N 122.2 0.1 1 336 . 95 ASN H H 7.998 0.01 1 337 . 95 ASN CA C 57.1 0.4 1 338 . 95 ASN CB C 30.1 0.4 1 339 . 95 ASN N N 126.1 0.1 1 340 . 98 ASN H H 8.120 0.01 1 341 . 98 ASN CA C 54.8 0.4 1 342 . 98 ASN CB C 41.5 0.4 1 343 . 98 ASN N N 123.5 0.1 1 344 . 99 ARG H H 8.117 0.01 1 345 . 99 ARG CA C 57.9 0.4 1 346 . 99 ARG CB C 32.1 0.4 1 347 . 99 ARG N N 123.7 0.1 1 348 . 100 GLY H H 9.157 0.01 1 349 . 100 GLY CA C 44.7 0.4 1 350 . 100 GLY N N 114.6 0.1 1 351 . 101 MET H H 7.737 0.01 1 352 . 101 MET CA C 55.7 0.4 1 353 . 101 MET CB C 41.4 0.4 1 354 . 101 MET N N 123.2 0.1 1 355 . 102 VAL H H 8.929 0.01 1 356 . 102 VAL CA C 52.4 0.4 1 357 . 102 VAL CB C 37.6 0.4 1 358 . 102 VAL N N 126.3 0.1 1 359 . 104 GLY H H 8.084 0.01 1 360 . 104 GLY CA C 45.7 0.4 1 361 . 104 GLY N N 117.4 0.1 1 362 . 105 SER CA C 62.5 0.4 1 363 . 106 LEU H H 8.576 0.01 1 364 . 106 LEU CA C 52.8 0.4 1 365 . 106 LEU CB C 36.0 0.4 1 366 . 106 LEU N N 127.5 0.1 1 367 . 107 ALA H H 7.877 0.01 1 368 . 107 ALA N N 110.4 0.1 1 369 . 110 VAL H H 7.955 0.01 1 370 . 110 VAL CA C 61.7 0.4 1 371 . 110 VAL CB C 32.3 0.4 1 372 . 110 VAL N N 121.9 0.1 1 373 . 111 ARG H H 8.346 0.01 1 374 . 111 ARG CA C 55.3 0.4 1 375 . 111 ARG CB C 29.8 0.4 1 376 . 111 ARG N N 124.1 0.1 1 377 . 112 LEU H H 8.392 0.01 1 378 . 112 LEU CA C 54.8 0.4 1 379 . 112 LEU CB C 41.5 0.4 1 380 . 112 LEU N N 125.5 0.1 1 381 . 113 GLN H H 7.780 0.01 1 382 . 113 GLN CA C 58.7 0.4 1 383 . 113 GLN N N 118.9 0.1 1 stop_ save_