data_25991 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of HAdV E1ACR3 (E1A CR3) ; _BMRB_accession_number 25991 _BMRB_flat_file_name bmr25991.str _Entry_type original _Submission_date 2016-03-11 _Accession_date 2016-03-17 _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 Hosek Tomas O.C. . 2 Nogueira Marcela O. . 3 Calcada Eduardo O. . 4 Pagani Talita D. . 5 Salvi Nicola . . 6 Felli Isabella C. . 7 Pierattelli Roberta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 191 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25989 '1H, 13C, and 15N Chemical Shift Assignments of HAdV E1A243 (E1A 12S)' 25990 '1H, 13C, and 15N Chemical Shift Assignments of HAdV E1A289 (E1A-13S)' stop_ _Original_release_date 2016-03-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Dynamic Characterization of the Molecular Hub Early Region 1A (E1A) from Human Adenovirus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27490777 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hosek Tomas . . 2 Calcada Eduardo O. . 3 Nogueira Marcela O. . 4 Salvi Nicola . . 5 Pagani Talita D. . 6 Felli Isabella C. . 7 Pierattelli Roberta . . stop_ _Journal_abbreviation Chemistry _Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Journal_volume 22 _Journal_issue 37 _Journal_ISSN 1521-3765 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13010 _Page_last 13013 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name E1A-CR3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label E1A-CR3 $E1A-CR3 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_E1A-CR3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E1A-CR3 _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; MDEEGEEFVLDYVEHPGHGC RSCHYHRRNTGDPDIMCSLC YMRTCGMFVYSPVSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 136 ASP 3 137 GLU 4 138 GLU 5 139 GLY 6 140 GLU 7 141 GLU 8 142 PHE 9 143 VAL 10 144 LEU 11 145 ASP 12 146 TYR 13 147 VAL 14 148 GLU 15 149 HIS 16 150 PRO 17 151 GLY 18 152 HIS 19 153 GLY 20 154 CYS 21 155 ARG 22 156 SER 23 157 CYS 24 158 HIS 25 159 TYR 26 160 HIS 27 161 ARG 28 162 ARG 29 163 ASN 30 164 THR 31 165 GLY 32 166 ASP 33 167 PRO 34 168 ASP 35 169 ILE 36 170 MET 37 171 CYS 38 172 SER 39 173 LEU 40 174 CYS 41 175 TYR 42 176 MET 43 177 ARG 44 178 THR 45 179 CYS 46 180 GLY 47 181 MET 48 182 PHE 49 183 VAL 50 184 TYR 51 185 SER 52 186 PRO 53 187 VAL 54 188 SER 55 189 GLU 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 $E1A-CR3 'Human adenovirus 2' 10515 Viruses . Mastadenovirus 'Human mastadenovirus C' 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 $E1A-CR3 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET21a 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 $E1A-CR3 0.07 mM '[U-100% 13C; U-100% 15N]' HEPES 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E1A-CR3 0.14 mM '[U-100% 13C; U-100% 15N]' HEPES 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '2.0 and 3.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version v2.3.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_BEST_TROSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N BEST TROSY' _Sample_label $sample_1 save_ save_3D_BEST_TROSY_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST TROSY HNCO' _Sample_label $sample_1 save_ save_3D_CBCACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label $sample_1 save_ save_3D_BEST_TROSY_HN(CO)CACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST TROSY HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_BEST_TROSY_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST TROSY HNCACB' _Sample_label $sample_1 save_ save_3D_BEST_TROSY_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST TROSY HNCA' _Sample_label $sample_2 save_ save_3D_BEST_TROSY_HN(CO)CA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST TROSY HN(CO)CA' _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' 50 . mM pH 7.5 . pH pressure 1 . atm temperature 288 . 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' '2D 1H-13C HSQC' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '3D HCCH-TOCSY' 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 E1A-CR3 _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 1 136 2 ASP H H 8.686 0.02 1 2 136 2 ASP HA H 4.625 0.02 1 3 136 2 ASP HB2 H 2.771 0.02 1 4 136 2 ASP HB3 H 2.631 0.02 1 5 136 2 ASP C C 175.92 0.1 1 6 136 2 ASP CA C 54.52 0.1 1 7 136 2 ASP CB C 40.493 0.1 1 8 137 3 GLU H H 8.69 0.02 1 9 137 3 GLU HA H 4.221 0.02 1 10 137 3 GLU HB2 H 2.03 0.02 1 11 137 3 GLU HB3 H 1.907 0.02 1 12 137 3 GLU HG2 H 2.258 0.02 1 13 137 3 GLU HG3 H 2.258 0.02 1 14 137 3 GLU C C 176.66 0.1 1 15 137 3 GLU CA C 56.458 0.1 1 16 137 3 GLU CB C 29.848 0.1 1 17 137 3 GLU CG C 36.016 0.1 1 18 137 3 GLU N N 121.486 0.1 1 19 138 4 GLU H H 8.612 0.02 1 20 138 4 GLU HA H 4.268 0.02 1 21 138 4 GLU HB2 H 2.063 0.02 1 22 138 4 GLU HB3 H 1.953 0.02 1 23 138 4 GLU HG2 H 2.234 0.02 1 24 138 4 GLU HG3 H 2.165 0.02 1 25 138 4 GLU C C 177.037 0.1 1 26 138 4 GLU CA C 56.309 0.1 1 27 138 4 GLU CB C 29.86 0.1 1 28 138 4 GLU CG C 35.783 0.1 1 29 138 4 GLU N N 122.072 0.1 1 30 139 5 GLY H H 8.45 0.02 1 31 139 5 GLY HA2 H 3.978 0.02 1 32 139 5 GLY HA3 H 3.978 0.02 1 33 139 5 GLY C C 174.204 0.1 1 34 139 5 GLY CA C 44.753 0.1 1 35 139 5 GLY N N 110.115 0.1 1 36 140 6 GLU H H 8.318 0.02 1 37 140 6 GLU HA H 4.212 0.02 1 38 140 6 GLU HB2 H 1.955 0.02 1 39 140 6 GLU HB3 H 1.87 0.02 1 40 140 6 GLU HG2 H 2.159 0.02 1 41 140 6 GLU HG3 H 1.97 0.02 1 42 140 6 GLU C C 176.49 0.1 1 43 140 6 GLU CA C 56.309 0.1 1 44 140 6 GLU CB C 30.072 0.1 1 45 140 6 GLU CG C 35.718 0.1 1 46 140 6 GLU N N 120.822 0.1 1 47 141 7 GLU H H 8.576 0.02 1 48 141 7 GLU HA H 4.094 0.02 1 49 141 7 GLU HB2 H 1.783 0.02 1 50 141 7 GLU HB3 H 1.783 0.02 1 51 141 7 GLU HG3 H 2.093 0.02 1 52 141 7 GLU C C 176.09 0.1 1 53 141 7 GLU CA C 56.355 0.1 1 54 141 7 GLU CB C 30.081 0.1 1 55 141 7 GLU CG C 35.734 0.1 1 56 141 7 GLU N N 121.644 0.1 1 57 142 8 PHE H H 8.189 0.02 1 58 142 8 PHE HA H 4.598 0.02 1 59 142 8 PHE HB2 H 3.092 0.02 1 60 142 8 PHE HB3 H 2.914 0.02 1 61 142 8 PHE C C 175.35 0.1 1 62 142 8 PHE CA C 57.214 0.1 1 63 142 8 PHE CB C 39.231 0.1 1 64 142 8 PHE N N 121.568 0.1 1 65 143 9 VAL H H 7.958 0.02 1 66 143 9 VAL HA H 4.042 0.02 1 67 143 9 VAL HB H 1.988 0.02 1 68 143 9 VAL HG1 H 0.878 0.02 1 69 143 9 VAL HG2 H 0.878 0.02 1 70 143 9 VAL C C 175.54 0.1 1 71 143 9 VAL CA C 61.555 0.1 1 72 143 9 VAL CB C 32.627 0.1 1 73 143 9 VAL CG1 C 20.479 0.1 1 74 143 9 VAL CG2 C 20.683 0.1 1 75 143 9 VAL N N 122.536 0.1 1 76 144 10 LEU H H 8.365 0.02 1 77 144 10 LEU HA H 4.343 0.02 1 78 144 10 LEU HB2 H 1.507 0.02 1 79 144 10 LEU HB3 H 1.507 0.02 1 80 144 10 LEU HD1 H 0.975 0.02 1 81 144 10 LEU HD2 H 0.858 0.02 1 82 144 10 LEU HG H 1.608 0.02 1 83 144 10 LEU C C 176.05 0.1 1 84 144 10 LEU CA C 54.497 0.1 1 85 144 10 LEU CB C 42.208 0.1 1 86 144 10 LEU CD1 C 24.762 0.1 1 87 144 10 LEU CD2 C 23.391 0.1 1 88 144 10 LEU CG C 26.603 0.1 1 89 144 10 LEU N N 125.799 0.1 1 90 145 11 ASP H H 8.299 0.02 1 91 145 11 ASP HA H 4.607 0.02 1 92 145 11 ASP HB2 H 2.813 0.02 1 93 145 11 ASP HB3 H 2.628 0.02 1 94 145 11 ASP C C 175.46 0.1 1 95 145 11 ASP CA C 54.452 0.1 1 96 145 11 ASP CB C 41.159 0.1 1 97 145 11 ASP N N 121.759 0.1 1 98 146 12 TYR H H 8.204 0.02 1 99 146 12 TYR HA H 4.46 0.02 1 100 146 12 TYR HB2 H 2.966 0.02 1 101 146 12 TYR HB3 H 2.893 0.02 1 102 146 12 TYR C C 175.258 0.1 1 103 146 12 TYR CA C 57.526 0.1 1 104 146 12 TYR CB C 38.144 0.1 1 105 146 12 TYR N N 121.899 0.1 1 106 147 13 VAL H H 7.778 0.02 1 107 147 13 VAL HA H 4.047 0.02 1 108 147 13 VAL HB H 2.066 0.02 1 109 147 13 VAL HG1 H 0.847 0.02 1 110 147 13 VAL HG2 H 0.847 0.02 1 111 147 13 VAL C C 175.66 0.1 1 112 147 13 VAL CA C 61.337 0.1 1 113 147 13 VAL CB C 32.645 0.1 1 114 147 13 VAL CG1 C 21.041 0.1 1 115 147 13 VAL CG2 C 20.133 0.1 1 116 147 13 VAL N N 122.856 0.1 1 117 148 14 GLU H H 8.469 0.02 1 118 148 14 GLU HA H 3.942 0.02 1 119 148 14 GLU C C 178.549 0.1 1 120 148 14 GLU CA C 57.585 0.1 1 121 148 14 GLU N N 125 0.1 1 122 149 15 HIS H H 8.586 0.02 1 123 149 15 HIS HA H 4.989 0.02 1 124 149 15 HIS HB2 H 2.956 0.02 1 125 149 15 HIS HB3 H 2.956 0.02 1 126 149 15 HIS CA C 52.124 0.1 1 127 149 15 HIS CB C 30.109 0.1 1 128 149 15 HIS N N 120.011 0.1 1 129 150 16 PRO HA H 4.454 0.02 1 130 150 16 PRO HB2 H 2.218 0.02 1 131 150 16 PRO HB3 H 2.218 0.02 1 132 150 16 PRO HD2 H 3.72 0.02 1 133 150 16 PRO HD3 H 3.611 0.02 1 134 150 16 PRO HG2 H 1.978 0.02 1 135 150 16 PRO HG3 H 1.978 0.02 1 136 150 16 PRO C C 177.63 0.1 1 137 150 16 PRO CA C 63.228 0.1 1 138 150 16 PRO CB C 31.811 0.1 1 139 150 16 PRO CD C 50.366 0.1 1 140 150 16 PRO CG C 27.152 0.1 1 141 151 17 GLY H H 9.553 0.02 1 142 151 17 GLY HA2 H 4.045 0.02 1 143 151 17 GLY HA3 H 4.045 0.02 1 144 151 17 GLY C C 174.183 0.1 1 145 151 17 GLY CA C 45.157 0.1 1 146 151 17 GLY N N 111.912 0.1 1 147 152 18 HIS H H 8.294 0.02 1 148 152 18 HIS HA H 4.82 0.02 1 149 152 18 HIS HB2 H 3.183 0.02 1 150 152 18 HIS HB3 H 3.183 0.02 1 151 152 18 HIS C C 175.221 0.1 1 152 152 18 HIS CA C 55.175 0.1 1 153 152 18 HIS CB C 30.443 0.1 1 154 152 18 HIS N N 119.981 0.1 1 155 153 19 GLY H H 8.786 0.02 1 156 153 19 GLY HA2 H 3.904 0.02 1 157 153 19 GLY HA3 H 3.904 0.02 1 158 153 19 GLY C C 173.44 0.1 1 159 153 19 GLY CA C 45.266 0.1 1 160 153 19 GLY N N 111.94 0.1 1 161 154 20 CYS H H 7.78 0.02 1 162 154 20 CYS HA H 5.129 0.02 1 163 154 20 CYS C C 176.876 0.1 1 164 154 20 CYS CA C 56.657 0.1 1 165 154 20 CYS CB C 30.898 0.1 1 166 154 20 CYS N N 125.1 0.1 1 167 155 21 ARG H H 9.477 0.02 1 168 155 21 ARG HA H 4.109 0.02 1 169 155 21 ARG HB2 H 1.793 0.02 1 170 155 21 ARG HB3 H 1.793 0.02 1 171 155 21 ARG HG2 H 2.119 0.02 1 172 155 21 ARG HG3 H 2.119 0.02 1 173 155 21 ARG C C 178.538 0.1 1 174 155 21 ARG CA C 59.026 0.1 1 175 155 21 ARG CB C 29.875 0.1 1 176 155 21 ARG CD C 43.951 0.1 1 177 155 21 ARG CG C 27.877 0.1 1 178 155 21 ARG N N 131.042 0.1 1 179 156 22 SER H H 8.598 0.02 1 180 156 22 SER HA H 4.51 0.02 1 181 156 22 SER C C 176.85 0.1 1 182 156 22 SER CA C 62.107 0.1 1 183 156 22 SER CB C 69.906 0.1 1 184 156 22 SER N N 119.26 0.1 1 185 157 23 CYS H H 9.528 0.02 1 186 157 23 CYS HA H 4.082 0.02 1 187 157 23 CYS HB2 H 3.097 0.02 1 188 157 23 CYS HB3 H 2.901 0.02 1 189 157 23 CYS C C 177.7 0.1 1 190 157 23 CYS CA C 66.156 0.1 1 191 157 23 CYS CB C 29.224 0.1 1 192 157 23 CYS N N 129.684 0.1 1 193 158 24 HIS H H 8.134 0.02 1 194 158 24 HIS HA H 4.586 0.02 1 195 158 24 HIS HB2 H 2.974 0.02 1 196 158 24 HIS HB3 H 2.974 0.02 1 197 158 24 HIS C C 177.74 0.1 1 198 158 24 HIS CA C 59.635 0.1 1 199 158 24 HIS CB C 29.974 0.1 1 200 158 24 HIS N N 117.447 0.1 1 201 159 25 TYR H H 7.996 0.02 1 202 159 25 TYR HA H 4.124 0.02 1 203 159 25 TYR HB2 H 3.172 0.02 1 204 159 25 TYR HB3 H 3.172 0.02 1 205 159 25 TYR C C 177.531 0.1 1 206 159 25 TYR CA C 60.903 0.1 1 207 159 25 TYR CB C 37.49 0.1 1 208 159 25 TYR N N 119.304 0.1 1 209 160 26 HIS H H 8.241 0.02 1 210 160 26 HIS HA H 4.383 0.02 1 211 160 26 HIS HB2 H 3.058 0.02 1 212 160 26 HIS HB3 H 3.021 0.02 1 213 160 26 HIS C C 179.4 0.1 1 214 160 26 HIS CA C 59.416 0.1 1 215 160 26 HIS CB C 30.426 0.1 1 216 160 26 HIS N N 120.014 0.1 1 217 161 27 ARG H H 8.848 0.02 1 218 161 27 ARG HA H 3.994 0.02 1 219 161 27 ARG HB2 H 1.876 0.02 1 220 161 27 ARG HB3 H 1.876 0.02 1 221 161 27 ARG HD2 H 3.172 0.02 1 222 161 27 ARG HD3 H 3.172 0.02 1 223 161 27 ARG HG2 H 1.663 0.02 1 224 161 27 ARG HG3 H 1.663 0.02 1 225 161 27 ARG C C 179.39 0.1 1 226 161 27 ARG CA C 59.108 0.1 1 227 161 27 ARG CB C 29.99 0.1 1 228 161 27 ARG CD C 43.2 0.1 1 229 161 27 ARG CG C 26.92 0.1 1 230 161 27 ARG N N 123.128 0.1 1 231 162 28 ARG H H 7.975 0.02 1 232 162 28 ARG HA H 3.965 0.02 1 233 162 28 ARG HB2 H 1.785 0.02 1 234 162 28 ARG HB3 H 1.785 0.02 1 235 162 28 ARG HD2 H 3.182 0.02 1 236 162 28 ARG HD3 H 3.182 0.02 1 237 162 28 ARG HG2 H 1.682 0.02 1 238 162 28 ARG HG3 H 1.682 0.02 1 239 162 28 ARG C C 178.65 0.1 1 240 162 28 ARG CA C 58.097 0.1 1 241 162 28 ARG CB C 29.97 0.1 1 242 162 28 ARG CD C 43.001 0.1 1 243 162 28 ARG CG C 26.821 0.1 1 244 162 28 ARG N N 120.517 0.1 1 245 163 29 ASN H H 8.253 0.02 1 246 163 29 ASN HA H 4.407 0.02 1 247 163 29 ASN HB2 H 2.671 0.02 1 248 163 29 ASN HB3 H 2.572 0.02 1 249 163 29 ASN C C 177.02 0.1 1 250 163 29 ASN CA C 55.417 0.1 1 251 163 29 ASN CB C 38.67 0.1 1 252 163 29 ASN N N 116.957 0.1 1 253 164 30 THR H H 7.96 0.02 1 254 164 30 THR HA H 4.302 0.02 1 255 164 30 THR HB H 4.22 0.02 1 256 164 30 THR HG2 H 1.271 0.02 1 257 164 30 THR C C 176.81 0.1 1 258 164 30 THR CA C 62.361 0.1 1 259 164 30 THR CB C 71.372 0.1 1 260 164 30 THR CG2 C 21.083 0.1 1 261 164 30 THR N N 107.047 0.1 1 262 165 31 GLY H H 7.794 0.02 1 263 165 31 GLY HA2 H 4.126 0.02 1 264 165 31 GLY HA3 H 3.722 0.02 1 265 165 31 GLY C C 172.72 0.1 1 266 165 31 GLY CA C 45.272 0.1 1 267 165 31 GLY N N 111.396 0.1 1 268 166 32 ASP H H 7.921 0.02 1 269 166 32 ASP HA H 5.019 0.02 1 270 166 32 ASP HB2 H 3.016 0.02 1 271 166 32 ASP HB3 H 3.016 0.02 1 272 166 32 ASP CA C 49.868 0.1 1 273 166 32 ASP CB C 41.545 0.1 1 274 166 32 ASP N N 122.379 0.1 1 275 167 33 PRO HA H 4.252 0.02 1 276 167 33 PRO HB2 H 1.963 0.02 1 277 167 33 PRO HB3 H 2.22 0.02 1 278 167 33 PRO HD2 H 3.921 0.02 1 279 167 33 PRO HD3 H 3.921 0.02 1 280 167 33 PRO HG2 H 1.919 0.02 1 281 167 33 PRO HG3 H 1.919 0.02 1 282 167 33 PRO C C 176.76 0.1 1 283 167 33 PRO CA C 63.165 0.1 1 284 167 33 PRO CB C 32.192 0.1 1 285 167 33 PRO CD C 50.277 0.1 1 286 167 33 PRO CG C 25.81 0.1 1 287 168 34 ASP H H 8.239 0.02 1 288 168 34 ASP HA H 4.783 0.02 1 289 168 34 ASP HB2 H 2.537 0.02 1 290 168 34 ASP HB3 H 2.753 0.02 1 291 168 34 ASP C C 176.919 0.1 1 292 168 34 ASP CA C 53.671 0.1 1 293 168 34 ASP CB C 42.173 0.1 1 294 168 34 ASP N N 116.367 0.1 1 295 169 35 ILE H H 7.042 0.02 1 296 169 35 ILE HA H 4.049 0.02 1 297 169 35 ILE HB H 1.721 0.02 1 298 169 35 ILE HD1 H 0.882 0.02 1 299 169 35 ILE HG12 H 1.558 0.02 1 300 169 35 ILE HG13 H 1.558 0.02 1 301 169 35 ILE HG2 H 0.84 0.02 1 302 169 35 ILE C C 173.145 0.1 1 303 169 35 ILE CA C 61.675 0.1 1 304 169 35 ILE CB C 38.825 0.1 1 305 169 35 ILE CD1 C 14.047 0.1 1 306 169 35 ILE CG1 C 28.71 0.1 1 307 169 35 ILE CG2 C 16.953 0.1 1 308 169 35 ILE N N 123.134 0.1 1 309 170 36 MET H H 7.891 0.02 1 310 170 36 MET HA H 5.556 0.02 1 311 170 36 MET HB2 H 1.769 0.02 1 312 170 36 MET HB3 H 1.769 0.02 1 313 170 36 MET HG2 H 2.568 0.02 1 314 170 36 MET HG3 H 2.568 0.02 1 315 170 36 MET C C 176.464 0.1 1 316 170 36 MET CA C 53.549 0.1 1 317 170 36 MET CB C 37.054 0.1 1 318 170 36 MET CG C 32.616 0.1 1 319 170 36 MET N N 122.116 0.1 1 320 171 37 CYS H H 10.029 0.02 1 321 171 37 CYS HA H 4.395 0.02 1 322 171 37 CYS HB2 H 2.681 0.02 1 323 171 37 CYS HB3 H 2.681 0.02 1 324 171 37 CYS C C 174.65 0.1 1 325 171 37 CYS CA C 57.368 0.1 1 326 171 37 CYS CB C 30.455 0.1 1 327 171 37 CYS N N 124.955 0.1 1 328 172 38 SER H H 8.611 0.02 1 329 172 38 SER HA H 3.947 0.02 1 330 172 38 SER C C 176.47 0.1 1 331 172 38 SER CA C 62.524 0.1 1 332 172 38 SER N N 114.305 0.1 1 333 173 39 LEU H H 7.873 0.02 1 334 173 39 LEU HA H 4.27 0.02 1 335 173 39 LEU HB2 H 1.808 0.02 1 336 173 39 LEU HB3 H 1.808 0.02 1 337 173 39 LEU HD1 H 0.903 0.02 1 338 173 39 LEU HD2 H 0.942 0.02 1 339 173 39 LEU HG H 1.729 0.02 1 340 173 39 LEU C C 179.39 0.1 1 341 173 39 LEU CA C 58.348 0.1 1 342 173 39 LEU CB C 41.62 0.1 1 343 173 39 LEU CD1 C 24.412 0.1 1 344 173 39 LEU CD2 C 23.976 0.1 1 345 173 39 LEU CG C 26.92 0.1 1 346 173 39 LEU N N 123.893 0.1 1 347 174 40 CYS H H 8.854 0.02 1 348 174 40 CYS HA H 3.853 0.02 1 349 174 40 CYS HB2 H 2.899 0.02 1 350 174 40 CYS HB3 H 2.797 0.02 1 351 174 40 CYS C C 178.75 0.1 1 352 174 40 CYS CA C 65.233 0.1 1 353 174 40 CYS CB C 28.981 0.1 1 354 174 40 CYS N N 123.989 0.1 1 355 175 41 TYR H H 8.934 0.02 1 356 175 41 TYR HA H 4.163 0.02 1 357 175 41 TYR HB2 H 3.051 0.02 1 358 175 41 TYR HB3 H 3.051 0.02 1 359 175 41 TYR C C 178.48 0.1 1 360 175 41 TYR CA C 62.002 0.1 1 361 175 41 TYR CB C 38.049 0.1 1 362 175 41 TYR N N 121.577 0.1 1 363 176 42 MET H H 8.353 0.02 1 364 176 42 MET HA H 4.046 0.02 1 365 176 42 MET HB2 H 2.322 0.02 1 366 176 42 MET HB3 H 2.128 0.02 1 367 176 42 MET HG2 H 2.859 0.02 1 368 176 42 MET HG3 H 2.859 0.02 1 369 176 42 MET C C 178.93 0.1 1 370 176 42 MET CA C 58.63 0.1 1 371 176 42 MET CB C 32.05 0.1 1 372 176 42 MET CG C 31.801 0.1 1 373 176 42 MET N N 119.71 0.1 1 374 177 43 ARG H H 8.123 0.02 1 375 177 43 ARG HA H 4.147 0.02 1 376 177 43 ARG HB2 H 1.831 0.02 1 377 177 43 ARG HB3 H 1.831 0.02 1 378 177 43 ARG HD2 H 2.972 0.02 1 379 177 43 ARG HD3 H 2.972 0.02 1 380 177 43 ARG HG2 H 1.951 0.02 1 381 177 43 ARG HG3 H 1.951 0.02 1 382 177 43 ARG C C 178.97 0.1 1 383 177 43 ARG CA C 58.473 0.1 1 384 177 43 ARG CB C 30.722 0.1 1 385 177 43 ARG CD C 43.739 0.1 1 386 177 43 ARG CG C 27.033 0.1 1 387 177 43 ARG N N 118.8 0.1 1 388 178 44 THR H H 8.008 0.02 1 389 178 44 THR HA H 4.169 0.02 1 390 178 44 THR HB H 4.292 0.02 1 391 178 44 THR HG2 H 1.266 0.02 1 392 178 44 THR C C 175.77 0.1 1 393 178 44 THR CA C 64.441 0.1 1 394 178 44 THR CB C 69.358 0.1 1 395 178 44 THR CG2 C 21.511 0.1 1 396 178 44 THR N N 113.562 0.1 1 397 179 45 CYS H H 7.818 0.02 1 398 179 45 CYS HA H 4.371 0.02 1 399 179 45 CYS HB2 H 2.741 0.02 1 400 179 45 CYS HB3 H 2.741 0.02 1 401 179 45 CYS C C 175.35 0.1 1 402 179 45 CYS CA C 59.604 0.1 1 403 179 45 CYS CB C 27.489 0.1 1 404 179 45 CYS N N 118.719 0.1 1 405 180 46 GLY H H 7.975 0.02 1 406 180 46 GLY HA2 H 3.892 0.02 1 407 180 46 GLY HA3 H 3.892 0.02 1 408 180 46 GLY C C 174.2 0.1 1 409 180 46 GLY CA C 45.369 0.1 1 410 180 46 GLY N N 109.271 0.1 1 411 181 47 MET H H 7.902 0.02 1 412 181 47 MET HA H 4.398 0.02 1 413 181 47 MET HB2 H 1.989 0.02 1 414 181 47 MET HB3 H 1.846 0.02 1 415 181 47 MET HG2 H 2.474 0.02 1 416 181 47 MET HG3 H 2.419 0.02 1 417 181 47 MET C C 175.459 0.1 1 418 181 47 MET CA C 55.279 0.1 1 419 181 47 MET CB C 32.785 0.1 1 420 181 47 MET CG C 31.617 0.1 1 421 181 47 MET N N 118.946 0.1 1 422 182 48 PHE H H 8.116 0.02 1 423 182 48 PHE HA H 4.51 0.02 1 424 182 48 PHE HB2 H 2.949 0.02 1 425 182 48 PHE HB3 H 2.949 0.02 1 426 182 48 PHE C C 175.06 0.1 1 427 182 48 PHE CA C 57.893 0.1 1 428 182 48 PHE CB C 38.65 0.1 1 429 182 48 PHE N N 121.004 0.1 1 430 183 49 VAL H H 7.918 0.02 1 431 183 49 VAL HA H 4.021 0.02 1 432 183 49 VAL HB H 1.897 0.02 1 433 183 49 VAL HG1 H 0.822 0.02 1 434 183 49 VAL HG2 H 0.822 0.02 1 435 183 49 VAL C C 175.06 0.1 1 436 183 49 VAL CA C 61.484 0.1 1 437 183 49 VAL CB C 32.803 0.1 1 438 183 49 VAL CG1 C 20.476 0.1 1 439 183 49 VAL CG2 C 20.936 0.1 1 440 183 49 VAL N N 123.32 0.1 1 441 184 50 TYR H H 8.384 0.02 1 442 184 50 TYR HA H 4.504 0.02 1 443 184 50 TYR HB2 H 2.947 0.02 1 444 184 50 TYR HB3 H 2.947 0.02 1 445 184 50 TYR C C 175.23 0.1 1 446 184 50 TYR CA C 57.462 0.1 1 447 184 50 TYR CB C 38.927 0.1 1 448 184 50 TYR N N 125.572 0.1 1 449 185 51 SER H H 8.157 0.02 1 450 185 51 SER HA H 4.671 0.02 1 451 185 51 SER HB2 H 3.76 0.02 1 452 185 51 SER HB3 H 3.666 0.02 1 453 185 51 SER CA C 55.199 0.1 1 454 185 51 SER CB C 63.268 0.1 1 455 185 51 SER N N 120.917 0.1 1 456 186 52 PRO HA H 4.395 0.02 1 457 186 52 PRO HB2 H 2.259 0.02 1 458 186 52 PRO HB3 H 2.259 0.02 1 459 186 52 PRO HD2 H 3.643 0.02 1 460 186 52 PRO HD3 H 3.49 0.02 1 461 186 52 PRO HG2 H 1.973 0.02 1 462 186 52 PRO HG3 H 1.973 0.02 1 463 186 52 PRO C C 176.83 0.1 1 464 186 52 PRO CA C 62.98 0.1 1 465 186 52 PRO CB C 31.735 0.1 1 466 186 52 PRO CD C 50.366 0.1 1 467 186 52 PRO CG C 26.758 0.1 1 468 187 53 VAL H H 8.239 0.02 1 469 187 53 VAL HA H 4.388 0.02 1 470 187 53 VAL HB H 2.084 0.02 1 471 187 53 VAL HG1 H 0.951 0.02 1 472 187 53 VAL HG2 H 0.951 0.02 1 473 187 53 VAL C C 176.21 0.1 1 474 187 53 VAL CA C 61.855 0.1 1 475 187 53 VAL CB C 32.489 0.1 1 476 187 53 VAL CG2 C 20.727 0.1 1 477 187 53 VAL N N 120.515 0.1 1 478 188 54 SER H H 8.465 0.02 1 479 188 54 SER HA H 4.492 0.02 1 480 188 54 SER HB2 H 3.849 0.02 1 481 188 54 SER HB3 H 3.849 0.02 1 482 188 54 SER C C 173.55 0.1 1 483 188 54 SER CA C 57.794 0.1 1 484 188 54 SER CB C 63.825 0.1 1 485 188 54 SER N N 120.489 0.1 1 486 189 55 GLU H H 8.167 0.02 1 487 189 55 GLU HA H 4.157 0.02 1 488 189 55 GLU HB2 H 2.051 0.02 1 489 189 55 GLU HB3 H 1.891 0.02 1 490 189 55 GLU HG2 H 2.21 0.02 1 491 189 55 GLU HG3 H 2.21 0.02 1 492 189 55 GLU CA C 57.743 0.1 1 493 189 55 GLU CB C 30.608 0.1 1 494 189 55 GLU CG C 36.331 0.1 1 495 189 55 GLU N N 128.525 0.1 1 stop_ save_