data_17525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ATR13 Chemical Shifts ; _BMRB_accession_number 17525 _BMRB_flat_file_name bmr17525.str _Entry_type original _Submission_date 2011-03-15 _Accession_date 2011-03-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'ATR13 Chemical Shifts and Structure' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leonelli Lauriebeth . . 2 Pelton Jeffrey G. . 3 Wemmer David E. . 4 Staskawicz Brian J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 403 "13C chemical shifts" 320 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-18 original author . stop_ _Original_release_date 2012-01-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Elucidation and Functional Characterization of the Hyaloperonospora arabidopsidis Effector Protein ATR13' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22194684 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leonelli Lauriebeth . . 2 Pelton Jeffery . . 3 Schoeffler Allyn . . 4 Dahlbeck Douglas . . 5 Berger James . . 6 Wemmer David E. . 7 Staskawicz Brian . . stop_ _Journal_abbreviation 'Plos Pathog.' _Journal_volume 7 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1002428 _Page_last e1002428 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ATR13 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ATR13 $ATR13 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_ATR13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ATR13 _Molecular_mass 22593.979 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 202 _Mol_residue_sequence ; SFGLGKAQDPLDKFFSKIIF SGKPIETSYSAKGIHEKIIE AHDLHVSKSKNAPIQYASVM EYLKKTYPGPDIERIVSTLE RHDEVGAKDLGAKLRDALDR QSFGLGKAQDPLDKFFSKII FSGKPIETSYSAKGIHEKII EAHDLHVSKSKNAPIQYASV MEYLKKTYPGPDIERIVSTL ERHDEVGAKDLGAKLRDALD RQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 54 SER 2 55 PHE 3 56 GLY 4 57 LEU 5 58 GLY 6 59 LYS 7 60 ALA 8 61 GLN 9 62 ASP 10 63 PRO 11 64 LEU 12 65 ASP 13 66 LYS 14 67 PHE 15 68 PHE 16 69 SER 17 70 LYS 18 71 ILE 19 72 ILE 20 73 PHE 21 74 SER 22 75 GLY 23 76 LYS 24 77 PRO 25 78 ILE 26 79 GLU 27 80 THR 28 81 SER 29 82 TYR 30 83 SER 31 84 ALA 32 85 LYS 33 86 GLY 34 87 ILE 35 88 HIS 36 89 GLU 37 90 LYS 38 91 ILE 39 92 ILE 40 93 GLU 41 94 ALA 42 95 HIS 43 96 ASP 44 97 LEU 45 98 HIS 46 99 VAL 47 100 SER 48 101 LYS 49 102 SER 50 103 LYS 51 104 ASN 52 105 ALA 53 106 PRO 54 107 ILE 55 108 GLN 56 109 TYR 57 110 ALA 58 111 SER 59 112 VAL 60 113 MET 61 114 GLU 62 115 TYR 63 116 LEU 64 117 LYS 65 118 LYS 66 119 THR 67 120 TYR 68 121 PRO 69 122 GLY 70 123 PRO 71 124 ASP 72 125 ILE 73 126 GLU 74 127 ARG 75 128 ILE 76 129 VAL 77 130 SER 78 131 THR 79 132 LEU 80 133 GLU 81 134 ARG 82 135 HIS 83 136 ASP 84 137 GLU 85 138 VAL 86 139 GLY 87 140 ALA 88 141 LYS 89 142 ASP 90 143 LEU 91 144 GLY 92 145 ALA 93 146 LYS 94 147 LEU 95 148 ARG 96 149 ASP 97 150 ALA 98 151 LEU 99 152 ASP 100 153 ARG 101 154 GLN 102 155 SER 103 156 PHE 104 157 GLY 105 158 LEU 106 159 GLY 107 160 LYS 108 161 ALA 109 162 GLN 110 163 ASP 111 164 PRO 112 165 LEU 113 166 ASP 114 167 LYS 115 168 PHE 116 169 PHE 117 170 SER 118 171 LYS 119 172 ILE 120 173 ILE 121 174 PHE 122 175 SER 123 176 GLY 124 177 LYS 125 178 PRO 126 179 ILE 127 180 GLU 128 181 THR 129 182 SER 130 183 TYR 131 184 SER 132 185 ALA 133 186 LYS 134 187 GLY 135 188 ILE 136 189 HIS 137 190 GLU 138 191 LYS 139 192 ILE 140 193 ILE 141 194 GLU 142 195 ALA 143 196 HIS 144 197 ASP 145 198 LEU 146 199 HIS 147 200 VAL 148 201 SER 149 202 LYS 150 203 SER 151 204 LYS 152 205 ASN 153 206 ALA 154 207 PRO 155 208 ILE 156 209 GLN 157 210 TYR 158 211 ALA 159 212 SER 160 213 VAL 161 214 MET 162 215 GLU 163 216 TYR 164 217 LEU 165 218 LYS 166 219 LYS 167 220 THR 168 221 TYR 169 222 PRO 170 223 GLY 171 224 PRO 172 225 ASP 173 226 ILE 174 227 GLU 175 228 ARG 176 229 ILE 177 230 VAL 178 231 SER 179 232 THR 180 233 LEU 181 234 GLU 182 235 ARG 183 236 HIS 184 237 ASP 185 238 GLU 186 239 VAL 187 240 GLY 188 241 ALA 189 242 LYS 190 243 ASP 191 244 LEU 192 245 GLY 193 246 ALA 194 247 LYS 195 248 LEU 196 249 ARG 197 250 ASP 198 251 ALA 199 252 LEU 200 253 ASP 201 254 ARG 202 255 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2LAI "Hyaloperonospora Arabidopsidis Effector Protein Atr13" 50.00 101 100.00 100.00 6.10e-64 GB AAW63765 "avirulence protein ATR13 [Hyaloperonospora parasitica]" 50.00 154 98.02 99.01 5.93e-62 GB AAW63767 "avirulence protein ATR13 [Hyaloperonospora parasitica]" 50.00 154 100.00 100.00 6.23e-64 GB AAW63768 "avirulence protein ATR13 [Hyaloperonospora parasitica]" 50.00 154 100.00 100.00 6.23e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ATR13 'Hyaloperonospora parasitica' 123356 Eukaryota . Hyaloperonospora parasitica 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 $ATR13 'recombinant technology' . Escherichia coli . pET-DUET1 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 $ATR13 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ATR13 1 mM '[U-98% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ATR13 1 mM '[U-10% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ATR13 1 mM '[U-98% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 10 % '[U-99% 2H]' 'Pf1 phage' 12 mg/ml 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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 II' _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HNHA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_IPAP_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP' _Sample_label $sample_4 save_ save_2D_15N_Heteronuclear_NOE_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N Heteronuclear NOE' _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' 210 10 mM pH 7.1 0.1 pH pressure 1 . atm temperature 298 2 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' '3D (H)CCH-COSY' '3D 1H-15N TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ATR13 _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 56 3 GLY H H 8.382 0.02 1 2 56 3 GLY HA3 H 3.875 0.02 2 3 56 3 GLY C C 173.928 0.30 1 4 56 3 GLY CA C 45.508 0.30 1 5 56 3 GLY N N 110.803 0.30 1 6 57 4 LEU H H 8.139 0.02 1 7 57 4 LEU HA H 4.287 0.02 1 8 57 4 LEU HB2 H 1.611 0.02 2 9 57 4 LEU HB3 H 1.564 0.02 2 10 57 4 LEU HG H 1.718 0.02 1 11 57 4 LEU HD1 H 0.843 0.02 1 12 57 4 LEU HD2 H 0.800 0.02 1 13 57 4 LEU C C 178.003 0.30 1 14 57 4 LEU CA C 55.521 0.30 1 15 57 4 LEU CB C 42.380 0.30 1 16 57 4 LEU CG C 26.769 0.30 1 17 57 4 LEU CD1 C 24.917 0.30 1 18 57 4 LEU CD2 C 23.594 0.30 1 19 57 4 LEU N N 121.611 0.30 1 20 58 5 GLY H H 8.510 0.02 1 21 58 5 GLY HA2 H 3.902 0.02 2 22 58 5 GLY C C 174.247 0.30 1 23 58 5 GLY CA C 45.849 0.30 1 24 58 5 GLY N N 109.895 0.30 1 25 59 6 LYS H H 8.136 0.02 1 26 59 6 LYS HA H 4.269 0.02 1 27 59 6 LYS HB2 H 1.699 0.02 2 28 59 6 LYS HB3 H 1.796 0.02 2 29 59 6 LYS HG2 H 1.476 0.02 2 30 59 6 LYS HG3 H 1.348 0.02 2 31 59 6 LYS HD2 H 1.567 0.02 2 32 59 6 LYS HD3 H 1.633 0.02 2 33 59 6 LYS HE2 H 2.909 0.02 2 34 59 6 LYS HE3 H 2.949 0.02 2 35 59 6 LYS C C 176.347 0.30 1 36 59 6 LYS CA C 56.457 0.30 1 37 59 6 LYS CB C 33.289 0.30 1 38 59 6 LYS CG C 24.829 0.30 1 39 59 6 LYS CD C 29.239 0.30 1 40 59 6 LYS CE C 42.292 0.30 1 41 59 6 LYS N N 120.858 0.30 1 42 60 7 ALA H H 8.300 0.02 1 43 60 7 ALA HA H 4.293 0.02 1 44 60 7 ALA HB H 1.339 0.02 1 45 60 7 ALA C C 177.302 0.30 1 46 60 7 ALA CA C 52.723 0.30 1 47 60 7 ALA CB C 19.605 0.30 1 48 60 7 ALA N N 124.767 0.30 1 49 61 8 GLN H H 8.386 0.02 1 50 61 8 GLN HA H 4.313 0.02 1 51 61 8 GLN HB2 H 1.966 0.02 2 52 61 8 GLN HB3 H 2.072 0.02 2 53 61 8 GLN HG2 H 2.386 0.02 2 54 61 8 GLN HG3 H 2.321 0.02 2 55 61 8 GLN C C 175.584 0.30 1 56 61 8 GLN CA C 56.138 0.30 1 57 61 8 GLN CB C 30.828 0.30 1 58 61 8 GLN CG C 34.178 0.30 1 59 61 8 GLN N N 119.973 0.30 1 60 62 9 ASP H H 8.979 0.02 1 61 62 9 ASP HA H 4.853 0.02 1 62 62 9 ASP HB2 H 2.890 0.02 2 63 62 9 ASP HB3 H 2.782 0.02 2 64 62 9 ASP C C 175.170 0.30 1 65 62 9 ASP CA C 53.140 0.30 1 66 62 9 ASP CB C 43.913 0.30 1 67 62 9 ASP N N 125.485 0.30 1 68 64 11 LEU H H 9.121 0.02 1 69 64 11 LEU HA H 3.998 0.02 1 70 64 11 LEU HB2 H 2.211 0.02 2 71 64 11 LEU HB3 H 1.382 0.02 2 72 64 11 LEU HG H 0.996 0.02 1 73 64 11 LEU HD1 H 0.467 0.02 1 74 64 11 LEU HD2 H 0.587 0.02 1 75 64 11 LEU C C 177.867 0.30 1 76 64 11 LEU CA C 58.918 0.30 1 77 64 11 LEU CB C 41.426 0.30 1 78 64 11 LEU CG C 26.071 0.30 1 79 64 11 LEU CD1 C 24.271 0.30 1 80 64 11 LEU CD2 C 24.811 0.30 1 81 64 11 LEU N N 119.663 0.30 1 82 65 12 ASP H H 7.321 0.02 1 83 65 12 ASP HA H 4.341 0.02 1 84 65 12 ASP HB2 H 2.658 0.02 2 85 65 12 ASP HB3 H 2.741 0.02 2 86 65 12 ASP C C 179.403 0.30 1 87 65 12 ASP CA C 57.402 0.30 1 88 65 12 ASP CB C 41.145 0.30 1 89 65 12 ASP N N 118.682 0.30 1 90 66 13 LYS H H 8.621 0.02 1 91 66 13 LYS HA H 3.857 0.02 1 92 66 13 LYS HB2 H 1.925 0.02 2 93 66 13 LYS HB3 H 1.724 0.02 2 94 66 13 LYS C C 178.066 0.30 1 95 66 13 LYS CA C 60.222 0.30 1 96 66 13 LYS CB C 33.219 0.30 1 97 66 13 LYS CG C 24.901 0.30 1 98 66 13 LYS CD C 29.491 0.30 1 99 66 13 LYS CE C 42.360 0.30 1 100 66 13 LYS N N 119.973 0.30 1 101 67 14 PHE H H 7.595 0.02 1 102 67 14 PHE HA H 4.121 0.02 1 103 67 14 PHE HB2 H 2.652 0.02 2 104 67 14 PHE HB3 H 3.138 0.02 2 105 67 14 PHE HD1 H 6.660 0.02 2 106 67 14 PHE HE1 H 6.450 0.02 3 107 67 14 PHE C C 176.952 0.30 1 108 67 14 PHE CA C 61.799 0.30 1 109 67 14 PHE CB C 39.930 0.30 1 110 67 14 PHE CD1 C 131.200 0.30 2 111 67 14 PHE CE2 C 131.200 0.30 3 112 67 14 PHE N N 117.707 0.30 1 113 68 15 PHE H H 8.670 0.02 1 114 68 15 PHE HA H 4.770 0.02 1 115 68 15 PHE HB2 H 4.000 0.02 2 116 68 15 PHE HB3 H 3.900 0.02 2 117 68 15 PHE HD1 H 7.620 0.02 3 118 68 15 PHE HE1 H 6.710 0.02 3 119 68 15 PHE CA C 63.301 0.30 1 120 68 15 PHE CD1 C 133.600 0.30 2 121 68 15 PHE CE1 C 131.400 0.30 3 122 68 15 PHE N N 115.412 0.30 1 123 69 16 SER H H 8.623 0.02 1 124 69 16 SER HA H 3.955 0.02 1 125 69 16 SER HB2 H 3.510 0.02 2 126 69 16 SER HB3 H 3.280 0.02 2 127 69 16 SER C C 175.743 0.30 1 128 69 16 SER CA C 62.797 0.30 1 129 69 16 SER CB C 63.000 0.30 1 130 69 16 SER N N 115.040 0.30 1 131 70 17 LYS H H 7.014 0.02 1 132 70 17 LYS HA H 3.997 0.02 1 133 70 17 LYS HB2 H 1.755 0.02 2 134 70 17 LYS HB3 H 1.755 0.02 2 135 70 17 LYS C C 179.053 0.30 1 136 70 17 LYS N N 120.218 0.30 1 137 71 18 ILE H H 6.922 0.02 1 138 71 18 ILE HA H 3.598 0.02 1 139 71 18 ILE HB H 1.928 0.02 1 140 71 18 ILE HG12 H 0.592 0.02 2 141 71 18 ILE HG13 H 0.991 0.02 2 142 71 18 ILE HG2 H 0.759 0.02 1 143 71 18 ILE HD1 H 0.125 0.02 1 144 71 18 ILE C C 180.294 0.30 1 145 71 18 ILE CA C 64.680 0.30 1 146 71 18 ILE CB C 38.279 0.30 1 147 71 18 ILE CG1 C 28.004 0.30 1 148 71 18 ILE CG2 C 16.761 0.30 1 149 71 18 ILE CD1 C 11.816 0.30 1 150 71 18 ILE N N 118.975 0.30 1 151 72 19 ILE H H 8.726 0.02 1 152 72 19 ILE HA H 3.776 0.02 1 153 72 19 ILE HB H 1.430 0.02 1 154 72 19 ILE HG12 H 1.176 0.02 2 155 72 19 ILE HG13 H 0.869 0.02 2 156 72 19 ILE HG2 H 0.617 0.02 1 157 72 19 ILE HD1 H 0.393 0.02 1 158 72 19 ILE CA C 65.602 0.30 1 159 72 19 ILE CB C 38.622 0.30 1 160 72 19 ILE CG1 C 29.944 0.30 1 161 72 19 ILE CG2 C 16.587 0.30 1 162 72 19 ILE CD1 C 13.628 0.30 1 163 72 19 ILE N N 124.540 0.30 1 164 73 20 PHE H H 8.293 0.02 1 165 73 20 PHE HA H 4.590 0.02 1 166 73 20 PHE HB2 H 2.981 0.02 2 167 73 20 PHE HB3 H 3.347 0.02 2 168 73 20 PHE HD1 H 7.330 0.02 3 169 73 20 PHE C C 176.602 0.30 1 170 73 20 PHE CA C 58.649 0.30 1 171 73 20 PHE CB C 37.950 0.30 1 172 73 20 PHE CD1 C 131.100 0.30 2 173 73 20 PHE N N 117.113 0.30 1 174 74 21 SER H H 7.637 0.02 1 175 74 21 SER HA H 4.199 0.02 1 176 74 21 SER HB2 H 3.934 0.02 2 177 74 21 SER HB3 H 3.888 0.02 2 178 74 21 SER C C 176.093 0.30 1 179 74 21 SER CA C 61.445 0.30 1 180 74 21 SER CB C 64.519 0.30 1 181 74 21 SER N N 114.748 0.30 1 182 75 22 GLY H H 7.991 0.02 1 183 75 22 GLY HA2 H 3.745 0.02 2 184 75 22 GLY HA3 H 4.037 0.02 2 185 75 22 GLY C C 173.992 0.30 1 186 75 22 GLY CA C 46.443 0.30 1 187 75 22 GLY N N 109.929 0.30 1 188 76 23 LYS H H 7.776 0.02 1 189 76 23 LYS HA H 4.340 0.02 1 190 76 23 LYS HB2 H 1.770 0.02 2 191 76 23 LYS HB3 H 1.786 0.02 2 192 76 23 LYS HG2 H 1.322 0.02 2 193 76 23 LYS HG3 H 1.368 0.02 2 194 76 23 LYS HD2 H 1.585 0.02 2 195 76 23 LYS HD3 H 1.615 0.02 2 196 76 23 LYS HE2 H 2.914 0.02 2 197 76 23 LYS HE3 H 2.929 0.02 2 198 76 23 LYS C C 174.788 0.30 1 199 76 23 LYS CA C 53.998 0.30 1 200 76 23 LYS CB C 32.695 0.30 1 201 76 23 LYS CG C 24.741 0.30 1 202 76 23 LYS CD C 29.239 0.30 1 203 76 23 LYS CE C 42.292 0.30 1 204 76 23 LYS N N 119.794 0.30 1 205 78 25 ILE H H 8.562 0.02 1 206 78 25 ILE HA H 3.830 0.02 1 207 78 25 ILE HB H 1.460 0.02 1 208 78 25 ILE HG12 H 1.180 0.02 2 209 78 25 ILE HG13 H 1.910 0.02 2 210 78 25 ILE HG2 H 0.610 0.02 1 211 78 25 ILE HD1 H 0.840 0.02 1 212 78 25 ILE C C 176.602 0.30 1 213 78 25 ILE CA C 65.877 0.30 1 214 78 25 ILE CB C 39.569 0.30 1 215 78 25 ILE CG1 C 31.100 0.30 1 216 78 25 ILE CG2 C 17.370 0.30 1 217 78 25 ILE CD1 C 14.250 0.30 1 218 78 25 ILE N N 126.035 0.30 1 219 79 26 GLU H H 9.338 0.02 1 220 79 26 GLU HA H 4.182 0.02 1 221 79 26 GLU HB2 H 2.027 0.02 2 222 79 26 GLU HB3 H 1.895 0.02 2 223 79 26 GLU HG2 H 2.268 0.02 2 224 79 26 GLU HG3 H 2.319 0.02 2 225 79 26 GLU C C 178.353 0.30 1 226 79 26 GLU CA C 60.548 0.30 1 227 79 26 GLU CB C 27.916 0.30 1 228 79 26 GLU CG C 37.401 0.30 1 229 79 26 GLU N N 115.634 0.30 1 230 80 27 THR H H 7.595 0.02 1 231 80 27 THR HA H 4.134 0.02 1 232 80 27 THR HB H 4.150 0.02 1 233 80 27 THR HG2 H 1.198 0.02 1 234 80 27 THR C C 176.507 0.30 1 235 80 27 THR CA C 65.576 0.30 1 236 80 27 THR CB C 68.662 0.30 1 237 80 27 THR CG2 C 21.742 0.30 1 238 80 27 THR N N 114.748 0.30 1 239 81 28 SER H H 8.425 0.02 1 240 81 28 SER HA H 3.937 0.02 1 241 81 28 SER HB2 H 3.270 0.02 2 242 81 28 SER HB3 H 3.550 0.02 2 243 81 28 SER C C 176.252 0.30 1 244 81 28 SER CA C 63.331 0.30 1 245 81 28 SER CB C 63.000 0.30 1 246 81 28 SER N N 119.172 0.30 1 247 82 29 TYR H H 8.578 0.02 1 248 82 29 TYR HA H 4.409 0.02 1 249 82 29 TYR HB2 H 3.277 0.02 2 250 82 29 TYR HB3 H 2.736 0.02 2 251 82 29 TYR HD1 H 7.270 0.02 3 252 82 29 TYR HE1 H 6.660 0.02 3 253 82 29 TYR C C 172.719 0.30 1 254 82 29 TYR CA C 60.870 0.30 1 255 82 29 TYR CB C 36.118 0.30 1 256 82 29 TYR CD1 C 133.000 0.30 3 257 82 29 TYR CE1 C 118.000 0.30 3 258 82 29 TYR N N 113.527 0.30 1 259 83 30 SER H H 7.059 0.02 1 260 83 30 SER HA H 4.605 0.02 1 261 83 30 SER HB2 H 3.915 0.02 2 262 83 30 SER HB3 H 3.841 0.02 2 263 83 30 SER C C 173.865 0.30 1 264 83 30 SER CA C 58.651 0.30 1 265 83 30 SER CB C 64.604 0.30 1 266 83 30 SER N N 109.761 0.30 1 267 84 31 ALA H H 6.750 0.02 1 268 84 31 ALA HA H 4.164 0.02 1 269 84 31 ALA HB H 1.424 0.02 1 270 84 31 ALA C C 178.480 0.30 1 271 84 31 ALA CA C 52.694 0.30 1 272 84 31 ALA CB C 19.971 0.30 1 273 84 31 ALA N N 123.483 0.30 1 274 85 32 LYS H H 8.815 0.02 1 275 85 32 LYS HA H 4.462 0.02 1 276 85 32 LYS HB2 H 1.852 0.02 2 277 85 32 LYS HB3 H 1.775 0.02 2 278 85 32 LYS HG2 H 1.348 0.02 2 279 85 32 LYS HG3 H 1.480 0.02 2 280 85 32 LYS HD3 H 1.623 0.02 2 281 85 32 LYS HE2 H 3.019 0.02 2 282 85 32 LYS HE3 H 2.929 0.02 2 283 85 32 LYS C C 179.244 0.30 1 284 85 32 LYS CA C 57.730 0.30 1 285 85 32 LYS CB C 32.370 0.30 1 286 85 32 LYS CG C 24.901 0.30 1 287 85 32 LYS CD C 29.311 0.30 1 288 85 32 LYS CE C 42.292 0.30 1 289 85 32 LYS N N 125.281 0.30 1 290 86 33 GLY H H 11.209 0.02 1 291 86 33 GLY HA2 H 3.745 0.02 2 292 86 33 GLY HA3 H 4.042 0.02 2 293 86 33 GLY C C 176.634 0.30 1 294 86 33 GLY CA C 46.443 0.30 1 295 86 33 GLY N N 115.963 0.30 1 296 87 34 ILE H H 7.544 0.02 1 297 87 34 ILE HA H 4.054 0.02 1 298 87 34 ILE C C 175.393 0.30 1 299 87 34 ILE CA C 61.785 0.30 1 300 87 34 ILE CB C 38.015 0.30 1 301 87 34 ILE CG1 C 29.327 0.30 1 302 87 34 ILE CG2 C 19.272 0.30 1 303 87 34 ILE CD1 C 14.245 0.30 1 304 87 34 ILE N N 120.475 0.30 1 305 88 35 HIS H H 9.372 0.02 1 306 88 35 HIS HA H 4.060 0.02 1 307 88 35 HIS HB2 H 2.560 0.02 2 308 88 35 HIS HB3 H 2.800 0.02 2 309 88 35 HIS HD2 H 6.830 0.02 1 310 88 35 HIS C C 176.125 0.30 1 311 88 35 HIS CA C 58.918 0.30 1 312 88 35 HIS CB C 30.149 0.30 1 313 88 35 HIS CD2 C 118.200 0.30 1 314 88 35 HIS N N 120.404 0.30 1 315 89 36 GLU H H 5.886 0.02 1 316 89 36 GLU HA H 3.645 0.02 1 317 89 36 GLU HG2 H 1.455 0.02 2 318 89 36 GLU HG3 H 1.769 0.02 2 319 89 36 GLU C C 179.276 0.30 1 320 89 36 GLU CA C 58.696 0.30 1 321 89 36 GLU CB C 29.062 0.30 1 322 89 36 GLU CG C 35.531 0.30 1 323 89 36 GLU N N 119.084 0.30 1 324 90 37 LYS H H 7.076 0.02 1 325 90 37 LYS HA H 3.785 0.02 1 326 90 37 LYS HB2 H 1.724 0.02 2 327 90 37 LYS HB3 H 1.780 0.02 2 328 90 37 LYS HG3 H 1.337 0.02 2 329 90 37 LYS HD3 H 1.615 0.02 2 330 90 37 LYS HE2 H 2.914 0.02 2 331 90 37 LYS HE3 H 2.945 0.02 2 332 90 37 LYS C C 178.926 0.30 1 333 90 37 LYS CA C 58.275 0.30 1 334 90 37 LYS CB C 32.780 0.30 1 335 90 37 LYS CG C 24.917 0.30 1 336 90 37 LYS CD C 28.357 0.30 1 337 90 37 LYS CE C 42.380 0.30 1 338 90 37 LYS N N 117.427 0.30 1 339 91 38 ILE H H 7.755 0.02 1 340 91 38 ILE HA H 2.873 0.02 1 341 91 38 ILE HB H 1.697 0.02 1 342 91 38 ILE HG12 H 1.054 0.02 2 343 91 38 ILE HG13 H 1.007 0.02 2 344 91 38 ILE HG2 H 0.922 0.02 1 345 91 38 ILE HD1 H 0.909 0.02 1 346 91 38 ILE C C 176.538 0.30 1 347 91 38 ILE CA C 65.822 0.30 1 348 91 38 ILE CB C 38.676 0.30 1 349 91 38 ILE CG1 C 29.591 0.30 1 350 91 38 ILE CG2 C 17.420 0.30 1 351 91 38 ILE CD1 C 13.628 0.30 1 352 91 38 ILE N N 120.212 0.30 1 353 93 40 GLU H H 7.928 0.02 1 354 93 40 GLU HA H 4.028 0.02 1 355 93 40 GLU HB2 H 1.877 0.02 2 356 93 40 GLU HB3 H 2.014 0.02 2 357 93 40 GLU HG2 H 2.212 0.02 2 358 93 40 GLU HG3 H 2.060 0.02 2 359 93 40 GLU C C 178.162 0.30 1 360 93 40 GLU CA C 59.388 0.30 1 361 93 40 GLU CB C 30.032 0.30 1 362 93 40 GLU CG C 36.118 0.30 1 363 93 40 GLU N N 118.993 0.30 1 364 94 41 ALA H H 7.395 0.02 1 365 94 41 ALA HA H 3.966 0.02 1 366 94 41 ALA HB H 1.094 0.02 1 367 94 41 ALA C C 179.180 0.30 1 368 94 41 ALA CA C 55.389 0.30 1 369 94 41 ALA CB C 17.744 0.30 1 370 94 41 ALA N N 120.404 0.30 1 371 95 42 HIS H H 8.259 0.02 1 372 95 42 HIS HA H 4.770 0.02 1 373 95 42 HIS HB2 H 3.330 0.02 2 374 95 42 HIS HB3 H 2.900 0.02 2 375 95 42 HIS C C 176.602 0.30 1 376 95 42 HIS CA C 62.058 0.30 1 377 95 42 HIS CB C 30.849 0.30 1 378 95 42 HIS N N 117.539 0.30 1 379 96 43 ASP H H 9.181 0.02 1 380 96 43 ASP HA H 4.217 0.02 1 381 96 43 ASP HB2 H 2.834 0.02 2 382 96 43 ASP HB3 H 2.549 0.02 2 383 96 43 ASP C C 179.530 0.30 1 384 96 43 ASP CA C 57.373 0.30 1 385 96 43 ASP CB C 39.910 0.30 1 386 96 43 ASP N N 120.607 0.30 1 387 104 51 ASN H H 8.468 0.02 1 388 104 51 ASN HA H 4.683 0.02 1 389 104 51 ASN HB2 H 2.890 0.02 2 390 104 51 ASN HB3 H 2.673 0.02 2 391 104 51 ASN C C 174.056 0.30 1 392 104 51 ASN CA C 53.302 0.30 1 393 104 51 ASN CB C 38.676 0.30 1 394 104 51 ASN N N 116.788 0.30 1 395 105 52 ALA H H 7.806 0.02 1 396 105 52 ALA HA H 4.623 0.02 1 397 105 52 ALA HB H 1.385 0.02 1 398 105 52 ALA CA C 50.594 0.30 1 399 105 52 ALA CB C 19.277 0.30 1 400 105 52 ALA N N 124.217 0.30 1 401 116 63 LEU H H 8.611 0.02 1 402 116 63 LEU HA H 3.643 0.02 1 403 116 63 LEU HG H 1.853 0.02 1 404 116 63 LEU HD1 H 0.720 0.02 1 405 116 63 LEU HD2 H 0.540 0.02 1 406 116 63 LEU C C 178.810 0.30 1 407 116 63 LEU CA C 58.959 0.30 1 408 116 63 LEU CB C 41.406 0.30 1 409 116 63 LEU CG C 26.159 0.30 1 410 116 63 LEU CD1 C 26.120 0.30 1 411 116 63 LEU CD2 C 22.900 0.30 1 412 116 63 LEU N N 121.650 0.30 1 413 117 64 LYS H H 8.430 0.02 1 414 117 64 LYS HA H 4.062 0.02 1 415 117 64 LYS HB2 H 1.748 0.02 2 416 117 64 LYS HB3 H 1.788 0.02 2 417 117 64 LYS HG2 H 1.353 0.02 2 418 117 64 LYS HG3 H 1.503 0.02 2 419 117 64 LYS HD2 H 1.601 0.02 2 420 117 64 LYS HD3 H 1.636 0.02 2 421 117 64 LYS HE2 H 2.945 0.02 2 422 117 64 LYS HE3 H 2.964 0.02 2 423 117 64 LYS C C 178.353 0.30 1 424 117 64 LYS CA C 58.954 0.30 1 425 117 64 LYS CB C 33.119 0.30 1 426 117 64 LYS CG C 24.811 0.30 1 427 117 64 LYS CD C 29.311 0.30 1 428 117 64 LYS CE C 42.292 0.30 1 429 117 64 LYS N N 115.768 0.30 1 430 118 65 LYS H H 7.059 0.02 1 431 118 65 LYS HA H 4.218 0.02 1 432 118 65 LYS HB2 H 1.816 0.02 2 433 118 65 LYS HG2 H 1.384 0.02 2 434 118 65 LYS HD2 H 1.615 0.02 2 435 118 65 LYS HD3 H 1.631 0.02 2 436 118 65 LYS HE2 H 2.898 0.02 2 437 118 65 LYS HE3 H 2.945 0.02 2 438 118 65 LYS C C 176.825 0.30 1 439 118 65 LYS CA C 57.051 0.30 1 440 118 65 LYS CB C 32.679 0.30 1 441 118 65 LYS CG C 24.917 0.30 1 442 118 65 LYS CD C 29.327 0.30 1 443 118 65 LYS CE C 42.292 0.30 1 444 118 65 LYS N N 116.508 0.30 1 445 119 66 THR H H 7.269 0.02 1 446 119 66 THR HA H 3.832 0.02 1 447 119 66 THR HB H 3.342 0.02 1 448 119 66 THR HG2 H 0.580 0.02 1 449 119 66 THR C C 173.196 0.30 1 450 119 66 THR CA C 64.253 0.30 1 451 119 66 THR CB C 70.800 0.30 1 452 119 66 THR CG2 C 21.186 0.30 1 453 119 66 THR N N 114.345 0.30 1 454 120 67 TYR H H 8.583 0.02 1 455 120 67 TYR HA H 4.741 0.02 1 456 120 67 TYR HB2 H 2.456 0.02 2 457 120 67 TYR HB3 H 2.771 0.02 2 458 120 67 TYR HD1 H 7.010 0.02 3 459 120 67 TYR HE1 H 6.700 0.02 3 460 120 67 TYR C C 173.069 0.30 1 461 120 67 TYR CA C 56.457 0.30 1 462 120 67 TYR CB C 41.945 0.30 1 463 120 67 TYR CD1 C 133.600 0.30 3 464 120 67 TYR CE1 C 118.000 0.30 3 465 120 67 TYR N N 120.810 0.30 1 466 122 69 GLY H H 9.066 0.02 1 467 122 69 GLY HA2 H 3.682 0.02 2 468 122 69 GLY HA3 H 4.191 0.02 2 469 122 69 GLY C C 174.692 0.30 1 470 122 69 GLY CA C 49.556 0.30 1 471 122 69 GLY N N 109.649 0.30 1 472 123 70 PRO HA H 4.270 0.02 1 473 123 70 PRO HD2 H 3.730 0.02 2 474 123 70 PRO HD3 H 3.520 0.02 2 475 123 70 PRO CA C 65.300 0.30 1 476 123 70 PRO CD C 51.100 0.30 1 477 124 71 ASP H H 7.255 0.02 1 478 124 71 ASP HA H 4.409 0.02 1 479 124 71 ASP HB2 H 2.841 0.02 2 480 124 71 ASP HB3 H 2.497 0.02 2 481 124 71 ASP C C 177.875 0.30 1 482 124 71 ASP CA C 56.756 0.30 1 483 124 71 ASP CB C 40.783 0.30 1 484 124 71 ASP N N 117.214 0.30 1 485 125 72 ILE H H 7.788 0.02 1 486 125 72 ILE HA H 3.125 0.02 1 487 125 72 ILE HB H 1.963 0.02 1 488 125 72 ILE HG12 H 0.438 0.02 2 489 125 72 ILE HG13 H 0.404 0.02 2 490 125 72 ILE HG2 H 0.673 0.02 1 491 125 72 ILE HD1 H 0.751 0.02 1 492 125 72 ILE C C 177.716 0.30 1 493 125 72 ILE CA C 66.193 0.30 1 494 125 72 ILE CB C 37.653 0.30 1 495 125 72 ILE CG1 C 29.944 0.30 1 496 125 72 ILE CG2 C 18.038 0.30 1 497 125 72 ILE CD1 C 13.540 0.30 1 498 125 72 ILE N N 121.791 0.30 1 499 126 73 GLU H H 7.475 0.02 1 500 126 73 GLU HA H 3.762 0.02 1 501 126 73 GLU HB2 H 2.088 0.02 2 502 126 73 GLU HB3 H 1.932 0.02 2 503 126 73 GLU HG2 H 2.243 0.02 2 504 126 73 GLU HG3 H 2.054 0.02 2 505 126 73 GLU C C 178.607 0.30 1 506 126 73 GLU CA C 59.597 0.30 1 507 126 73 GLU CB C 28.959 0.30 1 508 126 73 GLU CG C 35.501 0.30 1 509 126 73 GLU N N 117.819 0.30 1 510 127 74 ARG H H 7.045 0.02 1 511 127 74 ARG HA H 4.025 0.02 1 512 127 74 ARG HB2 H 1.905 0.02 2 513 127 74 ARG HB3 H 1.866 0.02 2 514 127 74 ARG HG2 H 1.628 0.02 2 515 127 74 ARG HD2 H 3.217 0.02 2 516 127 74 ARG HD3 H 3.277 0.02 2 517 127 74 ARG C C 179.180 0.30 1 518 127 74 ARG CA C 59.573 0.30 1 519 127 74 ARG CB C 31.200 0.30 1 520 127 74 ARG CG C 26.791 0.30 1 521 127 74 ARG CD C 44.790 0.30 1 522 127 74 ARG N N 117.943 0.30 1 523 128 75 ILE H H 8.127 0.02 1 524 128 75 ILE HA H 2.678 0.02 1 525 128 75 ILE HB H 1.464 0.02 1 526 128 75 ILE HG12 H -0.446 0.02 2 527 128 75 ILE HG13 H -0.399 0.02 2 528 128 75 ILE HG2 H -0.046 0.02 1 529 128 75 ILE HD1 H -0.485 0.02 1 530 128 75 ILE C C 176.825 0.30 1 531 128 75 ILE CA C 66.517 0.30 1 532 128 75 ILE CB C 38.318 0.30 1 533 128 75 ILE CG1 C 28.621 0.30 1 534 128 75 ILE CG2 C 14.951 0.30 1 535 128 75 ILE CD1 C 13.010 0.30 1 536 128 75 ILE N N 124.994 0.30 1 537 129 76 VAL H H 8.300 0.02 1 538 129 76 VAL HA H 3.133 0.02 1 539 129 76 VAL HB H 1.802 0.02 1 540 129 76 VAL HG1 H 0.740 0.02 1 541 129 76 VAL HG2 H 0.763 0.02 1 542 129 76 VAL C C 177.589 0.30 1 543 129 76 VAL CA C 68.045 0.30 1 544 129 76 VAL CB C 31.796 0.30 1 545 129 76 VAL CG1 C 21.700 0.30 1 546 129 76 VAL CG2 C 23.702 0.30 1 547 129 76 VAL N N 118.228 0.30 1 548 130 77 SER H H 8.293 0.02 1 549 130 77 SER HA H 4.654 0.02 1 550 130 77 SER HB3 H 3.748 0.02 2 551 130 77 SER C C 176.793 0.30 1 552 130 77 SER CA C 61.464 0.30 1 553 130 77 SER CB C 63.331 0.30 1 554 130 77 SER N N 112.888 0.30 1 555 131 78 THR H H 7.782 0.02 1 556 131 78 THR HA H 3.797 0.02 1 557 131 78 THR HB H 4.172 0.02 1 558 131 78 THR HG2 H 1.120 0.02 1 559 131 78 THR CA C 68.045 0.30 1 560 131 78 THR CG2 C 23.076 0.30 1 561 131 78 THR N N 118.885 0.30 1 562 132 79 LEU H H 7.996 0.02 1 563 132 79 LEU HA H 4.087 0.02 1 564 132 79 LEU HB2 H 1.480 0.02 2 565 132 79 LEU HB3 H 1.940 0.02 2 566 132 79 LEU HG H 0.670 0.02 1 567 132 79 LEU HD1 H 0.690 0.02 1 568 132 79 LEU HD2 H 1.040 0.02 1 569 132 79 LEU C C 178.416 0.30 1 570 132 79 LEU CA C 58.910 0.30 1 571 132 79 LEU CB C 41.351 0.30 1 572 132 79 LEU CG C 27.034 0.30 1 573 132 79 LEU CD1 C 26.769 0.30 1 574 132 79 LEU CD2 C 22.712 0.30 1 575 132 79 LEU N N 122.735 0.30 1 576 133 80 GLU H H 8.544 0.02 1 577 133 80 GLU HA H 3.868 0.02 1 578 133 80 GLU HB2 H 1.901 0.02 2 579 133 80 GLU HB3 H 2.197 0.02 2 580 133 80 GLU HG2 H 2.431 0.02 2 581 133 80 GLU HG3 H 2.339 0.02 2 582 133 80 GLU C C 178.194 0.30 1 583 133 80 GLU CA C 60.222 0.30 1 584 133 80 GLU CB C 30.849 0.30 1 585 133 80 GLU CG C 37.088 0.30 1 586 133 80 GLU N N 114.782 0.30 1 587 134 81 ARG H H 7.338 0.02 1 588 134 81 ARG HA H 4.390 0.02 1 589 134 81 ARG HB3 H 1.855 0.02 2 590 134 81 ARG HG2 H 1.646 0.02 2 591 134 81 ARG HG3 H 1.739 0.02 2 592 134 81 ARG HD2 H 3.120 0.02 2 593 134 81 ARG HD3 H 3.098 0.02 2 594 134 81 ARG C C 174.724 0.30 1 595 134 81 ARG CA C 55.500 0.30 1 596 134 81 ARG CB C 30.824 0.30 1 597 134 81 ARG CG C 27.220 0.30 1 598 134 81 ARG CD C 43.658 0.30 1 599 134 81 ARG N N 115.376 0.30 1 600 135 82 HIS H H 7.416 0.02 1 601 135 82 HIS HA H 4.178 0.02 1 602 135 82 HIS HB2 H 3.040 0.02 2 603 135 82 HIS HB3 H 3.390 0.02 2 604 135 82 HIS HD2 H 7.670 0.02 1 605 135 82 HIS CA C 58.324 0.30 1 606 135 82 HIS CB C 33.908 0.30 1 607 135 82 HIS CD2 C 117.900 0.30 1 608 135 82 HIS N N 125.509 0.30 1 609 136 83 ASP H H 8.032 0.02 1 610 136 83 ASP HA H 4.395 0.02 1 611 136 83 ASP HB2 H 2.663 0.02 2 612 136 83 ASP HB3 H 2.588 0.02 2 613 136 83 ASP C C 178.194 0.30 1 614 136 83 ASP CA C 57.373 0.30 1 615 136 83 ASP CB C 42.650 0.30 1 616 136 83 ASP N N 122.902 0.30 1 617 137 84 GLU H H 11.989 0.02 1 618 137 84 GLU HA H 4.519 0.02 1 619 137 84 GLU HB2 H 1.886 0.02 2 620 137 84 GLU HG2 H 2.352 0.02 2 621 137 84 GLU C C 177.966 0.30 1 622 137 84 GLU CA C 56.756 0.30 1 623 137 84 GLU CB C 30.473 0.30 1 624 137 84 GLU CG C 38.587 0.30 1 625 137 84 GLU N N 123.963 0.30 1 626 138 85 VAL H H 8.755 0.02 1 627 138 85 VAL HA H 3.500 0.02 1 628 138 85 VAL HB H 2.037 0.02 1 629 138 85 VAL HG1 H 0.930 0.02 1 630 138 85 VAL HG2 H 1.050 0.02 1 631 138 85 VAL C C 177.684 0.30 1 632 138 85 VAL CA C 66.193 0.30 1 633 138 85 VAL CB C 31.708 0.30 1 634 138 85 VAL CG1 C 20.600 0.30 1 635 138 85 VAL CG2 C 21.700 0.30 1 636 138 85 VAL N N 124.971 0.30 1 637 139 86 GLY H H 8.989 0.02 1 638 139 86 GLY HA2 H 3.692 0.02 2 639 139 86 GLY HA3 H 3.150 0.02 2 640 139 86 GLY C C 176.252 0.30 1 641 139 86 GLY CA C 46.742 0.30 1 642 139 86 GLY N N 106.028 0.30 1 643 140 87 ALA H H 6.272 0.02 1 644 140 87 ALA HA H 3.650 0.02 1 645 140 87 ALA HB H 0.856 0.02 1 646 140 87 ALA C C 178.225 0.30 1 647 140 87 ALA CA C 54.935 0.30 1 648 140 87 ALA CB C 17.405 0.30 1 649 140 87 ALA N N 123.770 0.30 1 650 141 88 LYS H H 7.642 0.02 1 651 141 88 LYS HA H 4.287 0.02 1 652 141 88 LYS HB2 H 1.755 0.02 2 653 141 88 LYS HB3 H 1.786 0.02 2 654 141 88 LYS HG2 H 1.368 0.02 2 655 141 88 LYS HG3 H 1.337 0.02 2 656 141 88 LYS HD2 H 1.615 0.02 2 657 141 88 LYS HD3 H 1.585 0.02 2 658 141 88 LYS HE2 H 2.914 0.02 2 659 141 88 LYS HE3 H 2.945 0.02 2 660 141 88 LYS C C 181.026 0.30 1 661 141 88 LYS CA C 56.756 0.30 1 662 141 88 LYS CB C 33.289 0.30 1 663 141 88 LYS CG C 24.829 0.30 1 664 141 88 LYS CD C 29.327 0.30 1 665 141 88 LYS CE C 42.292 0.30 1 666 141 88 LYS N N 119.495 0.30 1 667 142 89 ASP H H 8.479 0.02 1 668 142 89 ASP HA H 4.357 0.02 1 669 142 89 ASP HB2 H 2.565 0.02 2 670 142 89 ASP HB3 H 2.659 0.02 2 671 142 89 ASP C C 178.544 0.30 1 672 142 89 ASP CA C 57.649 0.30 1 673 142 89 ASP CB C 41.103 0.30 1 674 142 89 ASP N N 120.380 0.30 1 675 143 90 LEU H H 7.464 0.02 1 676 143 90 LEU HA H 4.234 0.02 1 677 143 90 LEU HB2 H 2.018 0.02 2 678 143 90 LEU HB3 H 1.637 0.02 2 679 143 90 LEU HG H 1.580 0.02 1 680 143 90 LEU HD1 H 0.863 0.02 2 681 143 90 LEU C C 178.798 0.30 1 682 143 90 LEU CA C 58.298 0.30 1 683 143 90 LEU CB C 40.989 0.30 1 684 143 90 LEU CG C 27.386 0.30 1 685 143 90 LEU CD1 C 24.917 0.30 2 686 143 90 LEU CD2 C 22.359 0.30 2 687 143 90 LEU N N 122.101 0.30 1 688 144 91 GLY H H 9.053 0.02 1 689 144 91 GLY HA2 H 3.390 0.02 2 690 144 91 GLY HA3 H 3.498 0.02 2 691 144 91 GLY C C 173.674 0.30 1 692 144 91 GLY CA C 48.904 0.30 1 693 144 91 GLY N N 106.857 0.30 1 694 145 92 ALA H H 8.214 0.02 1 695 145 92 ALA HA H 4.282 0.02 1 696 145 92 ALA C C 180.676 0.30 1 697 145 92 ALA CA C 54.935 0.30 1 698 145 92 ALA CB C 18.062 0.30 1 699 145 92 ALA N N 122.675 0.30 1 700 146 93 LYS H H 7.892 0.02 1 701 146 93 LYS HA H 4.095 0.02 1 702 146 93 LYS HB2 H 1.861 0.02 2 703 146 93 LYS HB3 H 1.861 0.02 2 704 146 93 LYS HG2 H 1.353 0.02 2 705 146 93 LYS HG3 H 1.368 0.02 2 706 146 93 LYS HD2 H 1.585 0.02 2 707 146 93 LYS HD3 H 1.615 0.02 2 708 146 93 LYS HE2 H 2.945 0.02 2 709 146 93 LYS HE3 H 2.914 0.02 2 710 146 93 LYS C C 180.453 0.30 1 711 146 93 LYS CA C 59.562 0.30 1 712 146 93 LYS CB C 32.695 0.30 1 713 146 93 LYS CG C 24.829 0.30 1 714 146 93 LYS CD C 29.239 0.30 1 715 146 93 LYS CE C 42.380 0.30 1 716 146 93 LYS N N 120.117 0.30 1 717 147 94 LEU H H 8.595 0.02 1 718 147 94 LEU HA H 4.025 0.02 1 719 147 94 LEU HD1 H 0.630 0.02 1 720 147 94 LEU HD2 H 0.770 0.02 1 721 147 94 LEU C C 178.162 0.30 1 722 147 94 LEU CA C 58.005 0.30 1 723 147 94 LEU CB C 42.030 0.30 1 724 147 94 LEU CG C 26.063 0.30 1 725 147 94 LEU CD1 C 26.280 0.30 1 726 147 94 LEU CD2 C 22.640 0.30 1 727 147 94 LEU N N 120.487 0.30 1 728 148 95 ARG H H 8.851 0.02 1 729 148 95 ARG HA H 3.777 0.02 1 730 148 95 ARG HB2 H 1.708 0.02 2 731 148 95 ARG HB3 H 1.761 0.02 2 732 148 95 ARG HG2 H 1.529 0.02 2 733 148 95 ARG HG3 H 1.368 0.02 2 734 148 95 ARG HD2 H 2.939 0.02 2 735 148 95 ARG HD3 H 2.894 0.02 2 736 148 95 ARG C C 178.225 0.30 1 737 148 95 ARG CA C 58.107 0.30 1 738 148 95 ARG CB C 28.593 0.30 1 739 148 95 ARG CG C 24.893 0.30 1 740 148 95 ARG CD C 42.427 0.30 1 741 148 95 ARG N N 120.930 0.30 1 742 149 96 ASP H H 7.808 0.02 1 743 149 96 ASP HA H 4.339 0.02 1 744 149 96 ASP HB2 H 2.749 0.02 2 745 149 96 ASP HB3 H 2.666 0.02 2 746 149 96 ASP C C 177.684 0.30 1 747 149 96 ASP CA C 57.686 0.30 1 748 149 96 ASP CB C 41.426 0.30 1 749 149 96 ASP N N 118.032 0.30 1 750 150 97 ALA H H 7.434 0.02 1 751 150 97 ALA HA H 4.154 0.02 1 752 150 97 ALA HB H 1.519 0.02 1 753 150 97 ALA C C 179.594 0.30 1 754 150 97 ALA CA C 54.237 0.30 1 755 150 97 ALA CB C 18.669 0.30 1 756 150 97 ALA N N 119.412 0.30 1 757 151 98 LEU H H 7.996 0.02 1 758 151 98 LEU HA H 4.031 0.02 1 759 151 98 LEU HB2 H 1.739 0.02 2 760 151 98 LEU HB3 H 1.662 0.02 2 761 151 98 LEU HG H 1.538 0.02 1 762 151 98 LEU HD1 H 0.796 0.02 2 763 151 98 LEU HD2 H 0.765 0.02 2 764 151 98 LEU C C 178.353 0.30 1 765 151 98 LEU CA C 57.645 0.30 1 766 151 98 LEU CB C 42.380 0.30 1 767 151 98 LEU CG C 26.769 0.30 1 768 151 98 LEU CD1 C 24.829 0.30 2 769 151 98 LEU CD2 C 24.388 0.30 2 770 151 98 LEU N N 120.452 0.30 1 771 152 99 ASP H H 8.139 0.02 1 772 152 99 ASP HA H 4.539 0.02 1 773 152 99 ASP HB2 H 2.714 0.02 2 774 152 99 ASP HB3 H 2.650 0.02 2 775 152 99 ASP C C 176.704 0.30 1 776 152 99 ASP CA C 55.851 0.30 1 777 152 99 ASP CB C 41.426 0.30 1 778 152 99 ASP N N 118.685 0.30 1 779 153 100 ARG H H 7.654 0.02 1 780 153 100 ARG HA H 4.322 0.02 1 781 153 100 ARG HB3 H 1.870 0.02 2 782 153 100 ARG HG2 H 1.632 0.02 2 783 153 100 ARG HG3 H 1.679 0.02 2 784 153 100 ARG HD2 H 3.145 0.02 2 785 153 100 ARG HD3 H 3.155 0.02 2 786 153 100 ARG C C 175.615 0.30 1 787 153 100 ARG CA C 56.168 0.30 1 788 153 100 ARG CB C 31.148 0.30 1 789 153 100 ARG CG C 27.396 0.30 1 790 153 100 ARG CD C 43.570 0.30 1 791 153 100 ARG N N 119.710 0.30 1 792 154 101 GLN H H 7.806 0.02 1 793 154 101 GLN HA H 4.077 0.02 1 794 154 101 GLN HB2 H 2.082 0.02 2 795 154 101 GLN HB3 H 1.917 0.02 2 796 154 101 GLN C C 180.676 0.30 1 797 154 101 GLN CA C 57.730 0.30 1 798 154 101 GLN CB C 30.290 0.30 1 799 154 101 GLN CG C 34.178 0.30 1 800 154 101 GLN N N 125.975 0.30 1 stop_ save_