data_15939 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of FOXO3a Forkhead domain ; _BMRB_accession_number 15939 _BMRB_flat_file_name bmr15939.str _Entry_type original _Submission_date 2008-09-02 _Accession_date 2008-09-02 _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 Wang Feng . . 2 Marshall Christopher B. . 3 Li Guang-Yao . . 4 Plevin Michael J. . 5 Ikura Mitsuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 511 "13C chemical shifts" 374 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2009-03-26 update BMRB 'complete entry citation' 2009-02-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Biochemical and structural characterization of an intramolecular interaction in FOXO3a and its binding with p53' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18824006 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Feng . . 2 Marshall Christopher B. . 3 Yamamoto Kazuo . . 4 Li Guang-Yao . . 5 Plevin Michael J. . 6 You Han . . 7 Mak Tak W. . 8 Ikura Mitsuhiko . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 384 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 590 _Page_last 603 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FOXO3a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GLYCINE $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FOXO3a _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSSSRRNAWGNLSYADLITR AIESSPDKRLTLSQIYEWMV RCVPYFKDKGDSNSSAGWKN SIRHNLSLHSRFMRVQNEGT GKSSWWIINPDGGKSGKAPR RRA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 151 SER 4 152 SER 5 153 ARG 6 154 ARG 7 155 ASN 8 156 ALA 9 157 TRP 10 158 GLY 11 159 ASN 12 160 LEU 13 161 SER 14 162 TYR 15 163 ALA 16 164 ASP 17 165 LEU 18 166 ILE 19 167 THR 20 168 ARG 21 169 ALA 22 170 ILE 23 171 GLU 24 172 SER 25 173 SER 26 174 PRO 27 175 ASP 28 176 LYS 29 177 ARG 30 178 LEU 31 179 THR 32 180 LEU 33 181 SER 34 182 GLN 35 183 ILE 36 184 TYR 37 185 GLU 38 186 TRP 39 187 MET 40 188 VAL 41 189 ARG 42 190 CYS 43 191 VAL 44 192 PRO 45 193 TYR 46 194 PHE 47 195 LYS 48 196 ASP 49 197 LYS 50 198 GLY 51 199 ASP 52 200 SER 53 201 ASN 54 202 SER 55 203 SER 56 204 ALA 57 205 GLY 58 206 TRP 59 207 LYS 60 208 ASN 61 209 SER 62 210 ILE 63 211 ARG 64 212 HIS 65 213 ASN 66 214 LEU 67 215 SER 68 216 LEU 69 217 HIS 70 218 SER 71 219 ARG 72 220 PHE 73 221 MET 74 222 ARG 75 223 VAL 76 224 GLN 77 225 ASN 78 226 GLU 79 227 GLY 80 228 THR 81 229 GLY 82 230 LYS 83 231 SER 84 232 SER 85 233 TRP 86 234 TRP 87 235 ILE 88 236 ILE 89 237 ASN 90 238 PRO 91 239 ASP 92 240 GLY 93 241 GLY 94 242 LYS 95 243 SER 96 244 GLY 97 245 LYS 98 246 ALA 99 247 PRO 100 248 ARG 101 249 ARG 102 250 ARG 103 251 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2K86 "Solution Structure Of Foxo3a Forkhead Domain" 100.00 103 100.00 100.00 8.43e-68 PDB 2UZK "Crystal Structure Of The Human Foxo3a-dbd Bound To Dna" 91.26 97 100.00 100.00 7.59e-62 DBJ BAC33049 "unnamed protein product [Mus musculus]" 98.06 672 100.00 100.00 2.20e-64 DBJ BAG74316 "forkhead box O3 [Sus scrofa]" 98.06 672 100.00 100.00 2.11e-64 DBJ BAJ21194 "forkhead box O3 [synthetic construct]" 98.06 673 100.00 100.00 2.01e-64 GB AAC39592 "forkhead protein [Homo sapiens]" 98.06 673 100.00 100.00 2.01e-64 GB AAD42107 "forkhead protein FKHR2 [Mus musculus]" 98.06 672 100.00 100.00 2.20e-64 GB AAH19532 "Foxo3 protein, partial [Mus musculus]" 98.06 277 100.00 100.00 7.55e-67 GB AAH20227 "Forkhead box O3 [Homo sapiens]" 98.06 673 100.00 100.00 2.01e-64 GB AAH21224 "Forkhead box O3 [Homo sapiens]" 98.06 673 100.00 100.00 2.01e-64 REF NP_001099865 "forkhead box protein O3 [Rattus norvegicus]" 98.06 672 100.00 100.00 2.11e-64 REF NP_001129431 "forkhead box protein O3 [Sus scrofa]" 98.06 672 100.00 100.00 2.11e-64 REF NP_001193012 "forkhead box protein O3 [Bos taurus]" 98.06 672 100.00 100.00 2.47e-64 REF NP_001254818 "forkhead box protein O3 [Ovis aries]" 98.06 672 100.00 100.00 2.47e-64 REF NP_001446 "forkhead box protein O3 [Homo sapiens]" 98.06 673 100.00 100.00 2.01e-64 SP O43524 "RecName: Full=Forkhead box protein O3; AltName: Full=AF6q21 protein; AltName: Full=Forkhead in rhabdomyosarcoma-like 1" 98.06 673 100.00 100.00 2.01e-64 SP Q9WVH4 "RecName: Full=Forkhead box protein O3" 98.06 672 100.00 100.00 2.20e-64 TPG DAA26278 "TPA: forkhead box O3 [Bos taurus]" 98.06 672 100.00 100.00 2.47e-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 $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_2 'recombinant technology' . Escherichia coli . pGEX4T-1 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 $entity_2 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 20 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Sample_2 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.08 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC' '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 GLYCINE _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 -2 1 GLY HA2 H 3.902 0.009 2 2 -2 1 GLY HA3 H 3.81 0 2 3 -2 1 GLY CA C 43.235 0 1 4 151 3 SER HA H 4.535 0.007 1 5 151 3 SER HB2 H 3.935 0.003 2 6 151 3 SER HB3 H 3.935 0.003 2 7 151 3 SER C C 174.559 0 1 8 151 3 SER CA C 58.218 0 1 9 151 3 SER CB C 63.499 0 1 10 152 4 SER H H 8.373 0 1 11 152 4 SER HA H 4.431 0.003 1 12 152 4 SER HB2 H 3.892 0.006 2 13 152 4 SER HB3 H 3.892 0.006 2 14 152 4 SER C C 174.391 0 1 15 152 4 SER CA C 58.263 0 1 16 152 4 SER CB C 63.576 0 1 17 152 4 SER N N 117.798 0 1 18 153 5 ARG H H 8.307 0 1 19 153 5 ARG HA H 4.317 0.007 1 20 153 5 ARG HB2 H 1.807 0.006 2 21 153 5 ARG HB3 H 1.807 0.006 2 22 153 5 ARG HD2 H 3.211 0.007 2 23 153 5 ARG HD3 H 3.211 0.007 2 24 153 5 ARG HG2 H 1.597 0.023 2 25 153 5 ARG HG3 H 1.597 0.023 2 26 153 5 ARG C C 175.998 0 1 27 153 5 ARG CA C 55.949 0 1 28 153 5 ARG CB C 30.676 0 1 29 153 5 ARG CD C 43.162 0 1 30 153 5 ARG CG C 27.097 0 1 31 153 5 ARG N N 122.995 0 1 32 154 6 ARG H H 8.259 0 1 33 154 6 ARG HA H 4.164 0.005 1 34 154 6 ARG HB2 H 1.699 0.009 2 35 154 6 ARG HB3 H 1.699 0.009 2 36 154 6 ARG HD2 H 3.147 0.01 2 37 154 6 ARG HD3 H 3.147 0.01 2 38 154 6 ARG HG2 H 1.547 0.006 2 39 154 6 ARG HG3 H 1.547 0.006 2 40 154 6 ARG C C 175.714 0 1 41 154 6 ARG CA C 56.229 0 1 42 154 6 ARG CB C 30.806 0 1 43 154 6 ARG CD C 43.147 0 1 44 154 6 ARG CG C 27.042 0 1 45 154 6 ARG N N 121.833 0 1 46 155 7 ASN H H 8.041 0 1 47 155 7 ASN HA H 4.461 0.002 1 48 155 7 ASN HB2 H 2.037 0.003 2 49 155 7 ASN HB3 H 1.646 0.002 2 50 155 7 ASN C C 175.212 0 1 51 155 7 ASN CA C 52.144 0 1 52 155 7 ASN CB C 38.74 0 1 53 155 7 ASN N N 118.715 0 1 54 156 8 ALA H H 8.212 0 1 55 156 8 ALA HA H 3.992 0 1 56 156 8 ALA HB H 1.059 0.003 1 57 156 8 ALA C C 177.338 0 1 58 156 8 ALA CA C 53.367 0 1 59 156 8 ALA CB C 18.705 0 1 60 156 8 ALA N N 123.615 0 1 61 157 9 TRP H H 7.219 0 1 62 157 9 TRP HA H 4.425 0.002 1 63 157 9 TRP HB2 H 3.144 0.002 2 64 157 9 TRP HB3 H 2.851 0.006 2 65 157 9 TRP C C 175.965 0 1 66 157 9 TRP CA C 56.7 0 1 67 157 9 TRP CB C 28.858 0 1 68 157 9 TRP N N 114.907 0 1 69 158 10 GLY H H 7.651 0 1 70 158 10 GLY HA2 H 4.092 0.003 2 71 158 10 GLY HA3 H 3.641 0.003 2 72 158 10 GLY C C 173.537 0 1 73 158 10 GLY CA C 45.056 0.002 1 74 158 10 GLY N N 109.764 0 1 75 159 11 ASN H H 8.392 0 1 76 159 11 ASN HA H 4.651 0.001 1 77 159 11 ASN HB2 H 2.857 0.002 2 78 159 11 ASN HB3 H 2.72 0.003 2 79 159 11 ASN C C 174.827 0 1 80 159 11 ASN CA C 53.185 0 1 81 159 11 ASN CB C 38.207 0.001 1 82 159 11 ASN N N 118.617 0 1 83 160 12 LEU H H 7.666 0 1 84 160 12 LEU HA H 4.526 0.003 1 85 160 12 LEU HB2 H 1.669 0.005 2 86 160 12 LEU HB3 H 1.44 0.009 2 87 160 12 LEU HD1 H 0.826 0.004 2 88 160 12 LEU HD2 H 0.796 0.004 2 89 160 12 LEU HG H 1.644 0.004 1 90 160 12 LEU C C 176.45 0 1 91 160 12 LEU CA C 54.561 0 1 92 160 12 LEU CB C 42.987 0.003 1 93 160 12 LEU CD1 C 25.667 0 2 94 160 12 LEU CD2 C 23.488 0 2 95 160 12 LEU CG C 27.086 0 1 96 160 12 LEU N N 120.826 0 1 97 161 13 SER H H 9.024 0 1 98 161 13 SER HA H 4.725 0.003 1 99 161 13 SER HB2 H 4.344 0.002 2 100 161 13 SER HB3 H 4.066 0.001 2 101 161 13 SER C C 175.63 0 1 102 161 13 SER CA C 56.389 0 1 103 161 13 SER CB C 64.594 0.006 1 104 161 13 SER N N 118.443 0 1 105 162 14 TYR H H 8.87 0 1 106 162 14 TYR HA H 4.197 0.002 1 107 162 14 TYR HB2 H 2.965 0 2 108 162 14 TYR HB3 H 2.719 0.006 2 109 162 14 TYR C C 178.141 0 1 110 162 14 TYR CA C 63.127 0 1 111 162 14 TYR CB C 38.572 0.006 1 112 162 14 TYR N N 120.782 0 1 113 163 15 ALA H H 8.696 0 1 114 163 15 ALA HA H 4.11 0.001 1 115 163 15 ALA HB H 1.357 0 1 116 163 15 ALA C C 180.2 0 1 117 163 15 ALA CA C 55.772 0 1 118 163 15 ALA CB C 17.463 0 1 119 163 15 ALA N N 119.463 0 1 120 164 16 ASP H H 8.103 0 1 121 164 16 ASP HA H 4.367 0.002 1 122 164 16 ASP HB2 H 3.038 0.002 2 123 164 16 ASP HB3 H 2.704 0.005 2 124 164 16 ASP C C 178.694 0 1 125 164 16 ASP CA C 57.429 0 1 126 164 16 ASP CB C 40.835 0.002 1 127 164 16 ASP N N 120.706 0 1 128 165 17 LEU H H 8.135 0 1 129 165 17 LEU HA H 4.009 0.006 1 130 165 17 LEU HB2 H 2.093 0.005 2 131 165 17 LEU HB3 H 1.505 0.007 2 132 165 17 LEU HD1 H 0.781 0.003 2 133 165 17 LEU HD2 H 1.055 0.003 2 134 165 17 LEU HG H 1.87 0.005 1 135 165 17 LEU C C 177.472 0 1 136 165 17 LEU CA C 58.104 0 1 137 165 17 LEU CB C 42.526 0.003 1 138 165 17 LEU CD1 C 25.959 0 2 139 165 17 LEU CD2 C 23.644 0 2 140 165 17 LEU CG C 26.601 0 1 141 165 17 LEU N N 121.701 0.026 1 142 166 18 ILE H H 8.463 0 1 143 166 18 ILE HA H 2.993 0.005 1 144 166 18 ILE HB H 1.511 0.002 1 145 166 18 ILE HD1 H 0.506 0.004 1 146 166 18 ILE HG12 H 0.395 0.006 2 147 166 18 ILE HG13 H 0.395 0.006 2 148 166 18 ILE HG2 H 0.012 0.005 1 149 166 18 ILE C C 177.17 0 1 150 166 18 ILE CA C 65.409 0 1 151 166 18 ILE CB C 37.989 0 1 152 166 18 ILE CD1 C 15.216 0 1 153 166 18 ILE CG1 C 29.613 0 1 154 166 18 ILE CG2 C 18.912 0 1 155 166 18 ILE N N 118.458 0 1 156 167 19 THR H H 7.886 0 1 157 167 19 THR HA H 4.42 0.003 1 158 167 19 THR HB H 3.746 0.002 1 159 167 19 THR HG2 H 1.206 0.001 1 160 167 19 THR C C 174.827 0 1 161 167 19 THR CA C 68.536 0 1 162 167 19 THR CB C 67.882 0 1 163 167 19 THR CG2 C 20.868 0 1 164 167 19 THR N N 115.122 0 1 165 168 20 ARG H H 7.611 0 1 166 168 20 ARG HA H 3.87 0.002 1 167 168 20 ARG HB2 H 1.84 0.011 2 168 168 20 ARG HB3 H 1.84 0.011 2 169 168 20 ARG HD2 H 3.287 0.004 2 170 168 20 ARG HD3 H 3.236 0.007 2 171 168 20 ARG HG2 H 1.833 0.004 2 172 168 20 ARG HG3 H 1.756 0.004 2 173 168 20 ARG C C 178.359 0 1 174 168 20 ARG CA C 58.728 0 1 175 168 20 ARG CB C 30.053 0 1 176 168 20 ARG CD C 43.56 0.004 1 177 168 20 ARG CG C 27.514 0.001 1 178 168 20 ARG N N 120.074 0.012 1 179 169 21 ALA H H 7.466 0 1 180 169 21 ALA HA H 1.891 0.002 1 181 169 21 ALA HB H 0.519 0.003 1 182 169 21 ALA C C 179.547 0 1 183 169 21 ALA CA C 54.359 0 1 184 169 21 ALA CB C 16.966 0 1 185 169 21 ALA N N 123.26 0 1 186 170 22 ILE H H 8.01 0 1 187 170 22 ILE HA H 3.195 0.003 1 188 170 22 ILE HB H 1.669 0.012 1 189 170 22 ILE HD1 H 0.634 0.005 1 190 170 22 ILE HG12 H 0.644 0.005 2 191 170 22 ILE HG13 H 0.644 0.005 2 192 170 22 ILE HG2 H 0.815 0.002 1 193 170 22 ILE C C 179.414 0 1 194 170 22 ILE CA C 66.175 0 1 195 170 22 ILE CB C 38.498 0 1 196 170 22 ILE CD1 C 14.294 0 1 197 170 22 ILE CG1 C 29.939 0 1 198 170 22 ILE CG2 C 18.204 0 1 199 170 22 ILE N N 118.102 0 1 200 171 23 GLU H H 8.742 0 1 201 171 23 GLU HA H 3.939 0.001 1 202 171 23 GLU HB2 H 2.079 0.006 2 203 171 23 GLU HB3 H 1.963 0.004 2 204 171 23 GLU HG2 H 2.428 0.005 2 205 171 23 GLU HG3 H 2.204 0.011 2 206 171 23 GLU C C 177.237 0 1 207 171 23 GLU CA C 58.902 0 1 208 171 23 GLU CB C 29.431 0 1 209 171 23 GLU CG C 37.122 0.004 1 210 171 23 GLU N N 118.005 0 1 211 172 24 SER H H 7.489 0 1 212 172 24 SER HA H 4.412 0.003 1 213 172 24 SER HB2 H 4.102 0.004 2 214 172 24 SER HB3 H 4.102 0.004 2 215 172 24 SER C C 174.241 0 1 216 172 24 SER CA C 59.347 0 1 217 172 24 SER CB C 63.554 0 1 218 172 24 SER N N 112.188 0 1 219 173 25 SER H H 7.533 0 1 220 173 25 SER HA H 4.849 0.002 1 221 173 25 SER HB2 H 4.222 0.002 2 222 173 25 SER HB3 H 4.011 0.002 2 223 173 25 SER CA C 56.198 0 1 224 173 25 SER CB C 63.729 0 1 225 173 25 SER N N 120.083 0 1 226 174 26 PRO HA H 4.353 0.007 1 227 174 26 PRO HB2 H 2.4 0.005 2 228 174 26 PRO HB3 H 1.944 0.002 2 229 174 26 PRO HD2 H 4.004 0.002 2 230 174 26 PRO HD3 H 4.004 0.002 2 231 174 26 PRO HG2 H 2.147 0.003 2 232 174 26 PRO HG3 H 2.147 0.003 2 233 174 26 PRO C C 177.572 0 1 234 174 26 PRO CA C 65.247 0 1 235 174 26 PRO CB C 31.934 0.002 1 236 174 26 PRO CD C 50.565 0 1 237 174 26 PRO CG C 27.743 0 1 238 175 27 ASP H H 8.221 0 1 239 175 27 ASP HA H 4.754 0.002 1 240 175 27 ASP HB2 H 2.598 0.011 2 241 175 27 ASP HB3 H 2.403 0.003 2 242 175 27 ASP C C 174.709 0 1 243 175 27 ASP CA C 53.257 0 1 244 175 27 ASP CB C 41.092 0 1 245 175 27 ASP N N 113.724 0 1 246 176 28 LYS H H 7.916 0 1 247 176 28 LYS HA H 3.99 0.003 1 248 176 28 LYS HB2 H 2.097 0.002 2 249 176 28 LYS HD2 H 1.883 0.003 2 250 176 28 LYS HD3 H 1.883 0.003 2 251 176 28 LYS HE2 H 3.104 0.003 2 252 176 28 LYS HE3 H 3.021 0.008 2 253 176 28 LYS HG2 H 1.462 0.006 2 254 176 28 LYS HG3 H 1.255 0.003 2 255 176 28 LYS C C 174.626 0 1 256 176 28 LYS CA C 55.376 0 1 257 176 28 LYS CB C 28.554 0 1 258 176 28 LYS CD C 28.42 0 1 259 176 28 LYS CE C 42.551 0.002 1 260 176 28 LYS CG C 24.844 0.001 1 261 176 28 LYS N N 115.928 0 1 262 177 29 ARG H H 7.327 0 1 263 177 29 ARG HA H 5.224 0.005 1 264 177 29 ARG HB2 H 1.678 0.013 2 265 177 29 ARG HB3 H 1.214 0.005 2 266 177 29 ARG HD2 H 2.11 0.004 2 267 177 29 ARG HD3 H 2.11 0.004 2 268 177 29 ARG HG2 H 1.096 0.005 2 269 177 29 ARG HG3 H 0.676 0.006 2 270 177 29 ARG C C 173.722 0 1 271 177 29 ARG CA C 54.221 0 1 272 177 29 ARG CB C 32.216 0.006 1 273 177 29 ARG CD C 42.928 0 1 274 177 29 ARG CG C 24.346 0.007 1 275 177 29 ARG N N 112.633 0 1 276 178 30 LEU H H 8.561 0 1 277 178 30 LEU HA H 5.336 0.003 1 278 178 30 LEU HB2 H 1.893 0.006 2 279 178 30 LEU HB3 H 1.47 0.009 2 280 178 30 LEU HD1 H 0.51 0.007 2 281 178 30 LEU HD2 H 0.435 0.009 2 282 178 30 LEU HG H 1.173 0.003 1 283 178 30 LEU C C 177.17 0 1 284 178 30 LEU CA C 53.918 0 1 285 178 30 LEU CB C 49.527 0 1 286 178 30 LEU CD1 C 27.145 0 2 287 178 30 LEU CD2 C 23.66 0 2 288 178 30 LEU CG C 23.665 0 1 289 178 30 LEU N N 119.812 0 1 290 179 31 THR H H 8.922 0 1 291 179 31 THR HA H 5.006 0.001 1 292 179 31 THR HB H 4.626 0.004 1 293 179 31 THR HG2 H 0.806 0.002 1 294 179 31 THR C C 175.429 0 1 295 179 31 THR CA C 60.322 0 1 296 179 31 THR CB C 70.76 0 1 297 179 31 THR CG2 C 21.337 0 1 298 179 31 THR N N 112.415 0 1 299 180 32 LEU H H 9.382 0 1 300 180 32 LEU HA H 3.708 0.003 1 301 180 32 LEU HB2 H 1.758 0.007 2 302 180 32 LEU HB3 H 1.509 0.005 2 303 180 32 LEU HD1 H 0.83 0.003 2 304 180 32 LEU HD2 H 0.433 0.005 2 305 180 32 LEU HG H 0.94 0.005 1 306 180 32 LEU C C 177.924 0 1 307 180 32 LEU CA C 58.501 0 1 308 180 32 LEU CB C 41.593 0.001 1 309 180 32 LEU CD1 C 25.629 0 2 310 180 32 LEU CD2 C 23.561 0 2 311 180 32 LEU CG C 26.627 0 1 312 180 32 LEU N N 121.953 0 1 313 181 33 SER H H 8.4 0 1 314 181 33 SER HA H 3.978 0.001 1 315 181 33 SER HB2 H 3.887 0.003 2 316 181 33 SER HB3 H 3.887 0.003 2 317 181 33 SER C C 177.338 0 1 318 181 33 SER CA C 62.597 0 1 319 181 33 SER CB C 62.128 0 1 320 181 33 SER N N 111.226 0 1 321 182 34 GLN H H 7.635 0 1 322 182 34 GLN HA H 4.238 0.002 1 323 182 34 GLN HB2 H 2.194 0.003 2 324 182 34 GLN HB3 H 2.194 0.003 2 325 182 34 GLN HG2 H 2.615 0.002 2 326 182 34 GLN HG3 H 2.615 0.002 2 327 182 34 GLN C C 179.966 0 1 328 182 34 GLN CA C 58.452 0 1 329 182 34 GLN CB C 34.86 0 1 330 182 34 GLN CG C 30.308 0 1 331 182 34 GLN N N 120.083 0 1 332 183 35 ILE H H 8.381 0 1 333 183 35 ILE HA H 3.573 0.002 1 334 183 35 ILE HB H 1.987 0.007 1 335 183 35 ILE HD1 H 0.438 0 1 336 183 35 ILE HG12 H 0.445 0.003 2 337 183 35 ILE HG13 H 0.445 0.003 2 338 183 35 ILE HG2 H 0.717 0.002 1 339 183 35 ILE C C 177.723 0 1 340 183 35 ILE CA C 66.521 0 1 341 183 35 ILE CB C 37.59 0 1 342 183 35 ILE CD1 C 13.86 0 1 343 183 35 ILE CG1 C 30.939 0 1 344 183 35 ILE CG2 C 18.55 0 1 345 183 35 ILE N N 124.427 0 1 346 184 36 TYR H H 8.148 0 1 347 184 36 TYR HA H 4.543 0.002 1 348 184 36 TYR HB2 H 3.443 0.002 2 349 184 36 TYR HB3 H 3.292 0 2 350 184 36 TYR C C 178.124 0 1 351 184 36 TYR CA C 59.3 0 1 352 184 36 TYR CB C 36.735 0 1 353 184 36 TYR N N 118.207 0 1 354 185 37 GLU H H 8.201 0 1 355 185 37 GLU HA H 4.007 0.002 1 356 185 37 GLU HB2 H 2.601 0.002 2 357 185 37 GLU HB3 H 2.366 0.003 2 358 185 37 GLU HG2 H 2.205 0.003 2 359 185 37 GLU HG3 H 2.205 0.003 2 360 185 37 GLU C C 178.476 0 1 361 185 37 GLU CA C 59.447 0 1 362 185 37 GLU CB C 36.577 0.003 1 363 185 37 GLU CG C 29.695 0 1 364 185 37 GLU N N 117.403 0.012 1 365 186 38 TRP H H 8.196 0 1 366 186 38 TRP HA H 4.441 0 1 367 186 38 TRP HB2 H 3.569 0 2 368 186 38 TRP HB3 H 3.306 0 2 369 186 38 TRP C C 178.041 0 1 370 186 38 TRP CA C 62.779 0 1 371 186 38 TRP CB C 29.284 0 1 372 186 38 TRP N N 121.151 0 1 373 187 39 MET H H 8.217 0 1 374 187 39 MET HA H 3.982 0.004 1 375 187 39 MET HB2 H 2.352 0.002 2 376 187 39 MET HB3 H 2.352 0.002 2 377 187 39 MET HE H 1.602 0.002 1 378 187 39 MET HG2 H 2.894 0.001 2 379 187 39 MET HG3 H 2.786 0.003 2 380 187 39 MET C C 177.338 0 1 381 187 39 MET CA C 58.022 0 1 382 187 39 MET CB C 31.648 0 1 383 187 39 MET CE C 18.598 0 1 384 187 39 MET CG C 33.606 0 1 385 187 39 MET N N 117.026 0 1 386 188 40 VAL H H 7.403 0 1 387 188 40 VAL HA H 3.389 0.004 1 388 188 40 VAL HB H 2.038 0.003 1 389 188 40 VAL HG1 H 1.098 0.004 2 390 188 40 VAL HG2 H 0.982 0.004 2 391 188 40 VAL C C 177.405 0 1 392 188 40 VAL CA C 64.699 0 1 393 188 40 VAL CB C 32.169 0 1 394 188 40 VAL CG1 C 22.665 0 2 395 188 40 VAL CG2 C 21.51 0 2 396 188 40 VAL N N 114.539 0 1 397 189 41 ARG H H 7.689 0 1 398 189 41 ARG HA H 4.067 0.002 1 399 189 41 ARG HB2 H 1.794 0.008 2 400 189 41 ARG HB3 H 1.794 0.008 2 401 189 41 ARG HD2 H 3.199 0.005 2 402 189 41 ARG HD3 H 3.135 0.006 2 403 189 41 ARG HG2 H 1.612 0.003 2 404 189 41 ARG HG3 H 1.612 0.003 2 405 189 41 ARG C C 179.029 0 1 406 189 41 ARG CA C 58.383 0 1 407 189 41 ARG CB C 31.695 0 1 408 189 41 ARG CD C 43.477 0 1 409 189 41 ARG CG C 27.64 0 1 410 189 41 ARG N N 118.418 0.002 1 411 190 42 CYS H H 8.009 0 1 412 190 42 CYS HA H 4.04 0.002 1 413 190 42 CYS HB2 H 2.128 0.003 2 414 190 42 CYS HB3 H 1.01 0.003 2 415 190 42 CYS C C 174.341 0 1 416 190 42 CYS CA C 59.84 0 1 417 190 42 CYS CB C 28.453 0 1 418 190 42 CYS N N 112.753 0 1 419 191 43 VAL H H 7.824 0 1 420 191 43 VAL HA H 4.301 0.003 1 421 191 43 VAL HB H 2.455 0.001 1 422 191 43 VAL HG1 H 0.843 0.001 2 423 191 43 VAL HG2 H 0.748 0.004 2 424 191 43 VAL CA C 59.401 0 1 425 191 43 VAL CB C 31.887 0 1 426 191 43 VAL CG1 C 22.336 0 2 427 191 43 VAL CG2 C 21.62 0 2 428 191 43 VAL N N 121.987 0.019 1 429 192 44 PRO HA H 4.007 0.003 1 430 192 44 PRO HB2 H 2.285 0.001 2 431 192 44 PRO HB3 H 1.902 0.009 2 432 192 44 PRO HD2 H 3.774 0.008 2 433 192 44 PRO HD3 H 3.586 0.002 2 434 192 44 PRO HG2 H 2.012 0.005 2 435 192 44 PRO HG3 H 2.012 0.005 2 436 192 44 PRO C C 177.472 0 1 437 192 44 PRO CA C 65.801 0 1 438 192 44 PRO CB C 32.025 0.002 1 439 192 44 PRO CD C 50.805 0.044 1 440 192 44 PRO CG C 27.274 0 1 441 193 45 TYR H H 7.755 0 1 442 193 45 TYR HA H 4 0.002 1 443 193 45 TYR HB2 H 2.893 0.004 2 444 193 45 TYR HB3 H 2.083 0.005 2 445 193 45 TYR C C 175.396 0 1 446 193 45 TYR CA C 60.075 0 1 447 193 45 TYR CB C 38.796 0.002 1 448 193 45 TYR N N 115.305 0 1 449 194 46 PHE H H 7.448 0 1 450 194 46 PHE HA H 3.927 0.004 1 451 194 46 PHE HB2 H 2.456 0.001 2 452 194 46 PHE HB3 H 2.361 0.004 2 453 194 46 PHE C C 175.831 0 1 454 194 46 PHE CA C 58.026 0 1 455 194 46 PHE CB C 37.985 0 1 456 194 46 PHE N N 113.918 0 1 457 195 47 LYS H H 7.494 0 1 458 195 47 LYS HA H 4.202 0.004 1 459 195 47 LYS HB2 H 1.978 0.002 2 460 195 47 LYS HB3 H 1.978 0.002 2 461 195 47 LYS HD2 H 1.784 0.003 2 462 195 47 LYS HD3 H 1.646 0.003 2 463 195 47 LYS HE2 H 2.904 0.005 2 464 195 47 LYS HE3 H 2.904 0.005 2 465 195 47 LYS HG2 H 1.412 0.003 2 466 195 47 LYS HG3 H 1.412 0.003 2 467 195 47 LYS C C 177.271 0 1 468 195 47 LYS CA C 58.601 0 1 469 195 47 LYS CB C 32.784 0 1 470 195 47 LYS CD C 29.025 0 1 471 195 47 LYS CE C 41.823 0 1 472 195 47 LYS CG C 24.388 0 1 473 195 47 LYS N N 120.263 0 1 474 196 48 ASP H H 8.146 0 1 475 196 48 ASP HA H 4.737 0 1 476 196 48 ASP HB2 H 2.817 0.009 2 477 196 48 ASP HB3 H 2.644 0.004 2 478 196 48 ASP C C 176.568 0 1 479 196 48 ASP CA C 53.534 0 1 480 196 48 ASP CB C 40.458 0.002 1 481 196 48 ASP N N 116.878 0 1 482 197 49 LYS H H 7.812 0 1 483 197 49 LYS HA H 4.675 0.001 1 484 197 49 LYS HB2 H 2.194 0.004 2 485 197 49 LYS HB3 H 1.629 0.005 2 486 197 49 LYS HD2 H 1.619 0 2 487 197 49 LYS HD3 H 1.251 0.002 2 488 197 49 LYS HE2 H 2.866 0.01 2 489 197 49 LYS HE3 H 2.695 0.004 2 490 197 49 LYS HG2 H 1.414 0.048 2 491 197 49 LYS HG3 H 1.226 0 2 492 197 49 LYS C C 177.02 0 1 493 197 49 LYS CA C 55.282 0 1 494 197 49 LYS CB C 32.692 0 1 495 197 49 LYS CD C 28.678 0.013 1 496 197 49 LYS CE C 42.045 0.004 1 497 197 49 LYS CG C 24.786 0.002 1 498 197 49 LYS N N 119.681 0 1 499 198 50 GLY H H 8.564 0 1 500 198 50 GLY HA2 H 4.214 0.002 2 501 198 50 GLY HA3 H 3.948 0.005 2 502 198 50 GLY C C 174.308 0 1 503 198 50 GLY CA C 46.074 0.002 1 504 198 50 GLY N N 108.033 0 1 505 199 51 ASP H H 8.181 0 1 506 199 51 ASP HA H 4.74 0.001 1 507 199 51 ASP HB2 H 2.739 0.004 2 508 199 51 ASP HB3 H 2.397 0.007 2 509 199 51 ASP CA C 53.62 0 1 510 199 51 ASP CB C 41.07 0.003 1 511 199 51 ASP N N 119.394 0 1 512 200 52 SER HA H 4.177 0.004 1 513 200 52 SER HB2 H 3.902 0.002 2 514 200 52 SER HB3 H 3.902 0.002 2 515 200 52 SER C C 175.329 0 1 516 200 52 SER CA C 60.158 0 1 517 200 52 SER CB C 63.305 0 1 518 201 53 ASN H H 8.514 0 1 519 201 53 ASN HA H 4.649 0.005 1 520 201 53 ASN HB2 H 2.847 0.005 2 521 201 53 ASN HB3 H 2.847 0.005 2 522 201 53 ASN C C 176.685 0 1 523 201 53 ASN CA C 54.446 0 1 524 201 53 ASN CB C 38.572 0 1 525 201 53 ASN N N 119.667 0 1 526 202 54 SER H H 8.322 0 1 527 202 54 SER HA H 4.402 0.006 1 528 202 54 SER HB2 H 3.904 0.004 2 529 202 54 SER HB3 H 3.904 0.004 2 530 202 54 SER C C 175.429 0 1 531 202 54 SER CA C 59.571 0 1 532 202 54 SER CB C 63.381 0 1 533 202 54 SER N N 115.85 0 1 534 203 55 SER H H 8.118 0 1 535 203 55 SER HA H 4.275 0.003 1 536 203 55 SER HB2 H 3.988 0.01 2 537 203 55 SER HB3 H 3.487 0.002 2 538 203 55 SER C C 174.241 0 1 539 203 55 SER CA C 58.924 0 1 540 203 55 SER CB C 63.935 0.004 1 541 203 55 SER N N 115.946 0 1 542 204 56 ALA H H 7.573 0 1 543 204 56 ALA HA H 3.973 0.004 1 544 204 56 ALA HB H 1.339 0.003 1 545 204 56 ALA C C 179.246 0 1 546 204 56 ALA CA C 53.994 0 1 547 204 56 ALA CB C 18.753 0 1 548 204 56 ALA N N 123.972 0 1 549 205 57 GLY H H 8.258 0 1 550 205 57 GLY HA2 H 4.012 0 2 551 205 57 GLY HA3 H 3.905 0.001 2 552 205 57 GLY C C 176.551 0 1 553 205 57 GLY CA C 46.842 0 1 554 205 57 GLY N N 106.632 0 1 555 206 58 TRP H H 8.155 0 1 556 206 58 TRP HA H 4.546 0.001 1 557 206 58 TRP HB2 H 3.537 0.006 2 558 206 58 TRP HB3 H 3.325 0.002 2 559 206 58 TRP C C 174.893 0 1 560 206 58 TRP CA C 59.302 0 1 561 206 58 TRP CB C 28.769 0.002 1 562 206 58 TRP N N 122.576 0 1 563 207 59 LYS H H 7.441 0 1 564 207 59 LYS HA H 3.381 0.005 1 565 207 59 LYS HB2 H 1.167 0.003 2 566 207 59 LYS HB3 H 1.139 0.003 2 567 207 59 LYS HD2 H 0.756 0.009 2 568 207 59 LYS HD3 H 0.638 0.006 2 569 207 59 LYS HE2 H 2.029 0.003 2 570 207 59 LYS HE3 H 1.948 0.005 2 571 207 59 LYS C C 179.598 0 1 572 207 59 LYS CA C 60.564 0 1 573 207 59 LYS CB C 31.474 0.002 1 574 207 59 LYS CD C 29.153 0 1 575 207 59 LYS CE C 41.567 0 1 576 207 59 LYS N N 122.16 0 1 577 208 60 ASN H H 7.791 0 1 578 208 60 ASN HA H 4.358 0.002 1 579 208 60 ASN HB2 H 2.826 0.001 2 580 208 60 ASN HB3 H 2.826 0.001 2 581 208 60 ASN C C 177.706 0 1 582 208 60 ASN CA C 56.063 0 1 583 208 60 ASN CB C 37.961 0 1 584 208 60 ASN N N 118.836 0 1 585 209 61 SER H H 8.103 0 1 586 209 61 SER HA H 4.223 0.005 1 587 209 61 SER HB2 H 3.749 0.003 2 588 209 61 SER HB3 H 3.226 0.006 2 589 209 61 SER C C 177.522 0 1 590 209 61 SER CA C 62.348 0 1 591 209 61 SER CB C 62.133 0.001 1 592 209 61 SER N N 117.402 0 1 593 210 62 ILE H H 8.259 0 1 594 210 62 ILE HA H 3.518 0.003 1 595 210 62 ILE HB H 2.359 0.007 1 596 210 62 ILE HD1 H 1.026 0.002 1 597 210 62 ILE HG12 H 1.832 0.005 2 598 210 62 ILE HG13 H 1.444 0.006 2 599 210 62 ILE HG2 H 0.686 0.001 1 600 210 62 ILE C C 176.333 0 1 601 210 62 ILE CA C 64.37 0 1 602 210 62 ILE CB C 36.606 0.038 1 603 210 62 ILE CD1 C 12.926 0 1 604 210 62 ILE CG1 C 28.998 0.003 1 605 210 62 ILE CG2 C 16.898 0 1 606 210 62 ILE N N 124.781 0 1 607 211 63 ARG H H 7.838 0 1 608 211 63 ARG HA H 3.662 0.003 1 609 211 63 ARG HB2 H 1.925 0.006 2 610 211 63 ARG HB3 H 1.925 0.006 2 611 211 63 ARG HD2 H 3.248 0.007 2 612 211 63 ARG HD3 H 3.248 0.007 2 613 211 63 ARG HG2 H 1.866 0.006 2 614 211 63 ARG HG3 H 1.543 0.004 2 615 211 63 ARG C C 178.794 0 1 616 211 63 ARG CA C 60.106 0 1 617 211 63 ARG CB C 29.933 0 1 618 211 63 ARG CD C 43.628 0 1 619 211 63 ARG CG C 27.958 0.013 1 620 211 63 ARG N N 118.629 0 1 621 212 64 HIS H H 8.415 0 1 622 212 64 HIS HA H 4.363 0.003 1 623 212 64 HIS HB2 H 3.204 0.001 2 624 212 64 HIS HB3 H 1.926 0 2 625 212 64 HIS C C 177.639 0 1 626 212 64 HIS CA C 58.89 0 1 627 212 64 HIS CB C 30.289 0 1 628 212 64 HIS N N 117.618 0 1 629 213 65 ASN H H 7.946 0 1 630 213 65 ASN HA H 4.26 0.003 1 631 213 65 ASN HB2 H 2.737 0.002 2 632 213 65 ASN HB3 H 2.259 0.002 2 633 213 65 ASN C C 176.735 0 1 634 213 65 ASN CA C 57.39 0 1 635 213 65 ASN CB C 40.591 0.002 1 636 213 65 ASN N N 117.394 0 1 637 214 66 LEU H H 7.843 0 1 638 214 66 LEU HA H 3.76 0.002 1 639 214 66 LEU HB2 H 1.073 0.01 2 640 214 66 LEU HB3 H 1.073 0.01 2 641 214 66 LEU HD1 H -0.503 0.003 2 642 214 66 LEU HD2 H -0.441 0.002 2 643 214 66 LEU HG H 0.913 0.013 1 644 214 66 LEU C C 176.819 0 1 645 214 66 LEU CA C 57.28 0 1 646 214 66 LEU CB C 40.459 0 1 647 214 66 LEU CD1 C 25.273 0 2 648 214 66 LEU CD2 C 21.766 0 2 649 214 66 LEU CG C 24.898 0 1 650 214 66 LEU N N 119.738 0 1 651 215 67 SER H H 7.136 0 1 652 215 67 SER HA H 4.465 0.001 1 653 215 67 SER HB2 H 4.02 0 2 654 215 67 SER HB3 H 4.02 0 2 655 215 67 SER C C 174.659 0 1 656 215 67 SER CA C 59.724 0 1 657 215 67 SER CB C 63.779 0 1 658 215 67 SER N N 109.489 0 1 659 216 68 LEU H H 7.454 0 1 660 216 68 LEU HA H 4.335 0.004 1 661 216 68 LEU HB2 H 1.688 0.01 2 662 216 68 LEU HB3 H 1.325 0.007 2 663 216 68 LEU HD1 H 0.859 0.007 2 664 216 68 LEU HD2 H 0.728 0.001 2 665 216 68 LEU HG H 1.431 0.001 1 666 216 68 LEU CA C 55.74 0 1 667 216 68 LEU CB C 43.074 0.001 1 668 216 68 LEU CD1 C 23.569 0 2 669 216 68 LEU CD2 C 23.599 0 2 670 216 68 LEU CG C 26.415 0 1 671 216 68 LEU N N 120.914 0 1 672 217 69 HIS HA H 4.742 0 1 673 217 69 HIS HB2 H 3.297 0.003 2 674 217 69 HIS HB3 H 3.297 0.003 2 675 217 69 HIS CA C 56.845 0 1 676 217 69 HIS CB C 30.18 0 1 677 218 70 SER HA H 4.347 0 1 678 218 70 SER HB2 H 3.977 0 2 679 218 70 SER HB3 H 3.977 0 2 680 218 70 SER C C 176.869 0 1 681 218 70 SER CA C 59.459 0 1 682 218 70 SER CB C 62.703 0 1 683 219 71 ARG H H 8.01 0 1 684 219 71 ARG HA H 4.108 0.001 1 685 219 71 ARG HB2 H 1.457 0.004 2 686 219 71 ARG HB3 H 1.013 0.001 2 687 219 71 ARG HD2 H 2.912 0.008 2 688 219 71 ARG HD3 H 2.826 0.003 2 689 219 71 ARG HG2 H 1.15 0.002 2 690 219 71 ARG HG3 H 1.023 0.005 2 691 219 71 ARG C C 175.58 0 1 692 219 71 ARG CA C 56.961 0 1 693 219 71 ARG CB C 30.798 0.01 1 694 219 71 ARG CD C 43.058 0.001 1 695 219 71 ARG CG C 26.148 0.007 1 696 219 71 ARG N N 119.252 0 1 697 220 72 PHE H H 8.04 0 1 698 220 72 PHE HA H 5.75 0.005 1 699 220 72 PHE HB2 H 3.451 0.006 2 700 220 72 PHE HB3 H 3.301 0.013 2 701 220 72 PHE C C 174.693 0 1 702 220 72 PHE CA C 55.527 0 1 703 220 72 PHE CB C 41.822 0.013 1 704 220 72 PHE N N 118.253 0.023 1 705 221 73 MET H H 9.257 0 1 706 221 73 MET HA H 4.941 0 1 707 221 73 MET HB2 H 1.933 0.005 2 708 221 73 MET HB3 H 1.933 0.005 2 709 221 73 MET HE H 2.105 0.002 1 710 221 73 MET HG2 H 2.387 0.012 2 711 221 73 MET HG3 H 2.387 0.012 2 712 221 73 MET C C 175.195 0 1 713 221 73 MET CA C 54.284 0 1 714 221 73 MET CB C 37.051 0 1 715 221 73 MET CE C 17.356 0 1 716 221 73 MET CG C 31.992 0 1 717 221 73 MET N N 120.291 0 1 718 222 74 ARG H H 8.214 0 1 719 222 74 ARG HA H 4.243 0.006 1 720 222 74 ARG HB2 H 1.075 0.003 2 721 222 74 ARG HB3 H 1.075 0.003 2 722 222 74 ARG HD2 H 2.85 0.002 2 723 222 74 ARG HD3 H 2.781 0.004 2 724 222 74 ARG HG2 H 0.591 0.004 2 725 222 74 ARG HG3 H 0.34 0.004 2 726 222 74 ARG CA C 54.296 0 1 727 222 74 ARG CB C 30.959 0 1 728 222 74 ARG CD C 43.266 0.016 1 729 222 74 ARG CG C 26.851 0.005 1 730 222 74 ARG N N 125.048 0.037 1 731 223 75 VAL H H 9.023 0 1 732 223 75 VAL HA H 4.142 0.005 1 733 223 75 VAL HB H 1.908 0.002 1 734 223 75 VAL HG1 H 0.897 0.003 2 735 223 75 VAL HG2 H 0.86 0.001 2 736 223 75 VAL C C 174.676 0 1 737 223 75 VAL CA C 60.995 0 1 738 223 75 VAL CB C 34.253 0 1 739 223 75 VAL CG1 C 21.245 0 2 740 223 75 VAL CG2 C 20.913 0 2 741 223 75 VAL N N 125.773 0 1 742 224 76 GLN H H 8.465 0 1 743 224 76 GLN HA H 4.288 0.003 1 744 224 76 GLN HB2 H 2.231 0.006 2 745 224 76 GLN HB3 H 2.231 0.006 2 746 224 76 GLN HG2 H 1.925 0.006 2 747 224 76 GLN HG3 H 1.925 0.006 2 748 224 76 GLN C C 175.094 0 1 749 224 76 GLN CA C 55.697 0 1 750 224 76 GLN CB C 33.645 0 1 751 224 76 GLN CG C 29.767 0 1 752 224 76 GLN N N 124.03 0 1 753 225 77 ASN H H 8.493 0 1 754 225 77 ASN HA H 4.616 0.006 1 755 225 77 ASN HB2 H 2.617 0.003 2 756 225 77 ASN HB3 H 2.328 0.006 2 757 225 77 ASN C C 174.843 0 1 758 225 77 ASN CA C 52.574 0 1 759 225 77 ASN CB C 38.948 0 1 760 225 77 ASN N N 121.921 0 1 761 226 78 GLU H H 8.677 0 1 762 226 78 GLU HA H 4.238 0.002 1 763 226 78 GLU HB2 H 2.094 0.004 2 764 226 78 GLU HB3 H 1.946 0.005 2 765 226 78 GLU HG2 H 2.26 0.005 2 766 226 78 GLU HG3 H 2.26 0.005 2 767 226 78 GLU C C 176.919 0 1 768 226 78 GLU CA C 57.032 0 1 769 226 78 GLU CB C 29.938 0.008 1 770 226 78 GLU CG C 36.178 0 1 771 226 78 GLU N N 122.336 0 1 772 227 79 GLY H H 8.524 0 1 773 227 79 GLY HA2 H 3.978 0 2 774 227 79 GLY HA3 H 3.978 0 2 775 227 79 GLY C C 174.324 0 1 776 227 79 GLY CA C 45.129 0 1 777 227 79 GLY N N 109.456 0 1 778 228 80 THR H H 8.134 0 1 779 228 80 THR HA H 4.273 0.002 1 780 228 80 THR HB H 4.223 0.003 1 781 228 80 THR HG2 H 1.172 0.001 1 782 228 80 THR C C 175.63 0 1 783 228 80 THR CA C 62.232 0 1 784 228 80 THR CB C 69.299 0 1 785 228 80 THR CG2 C 21.409 0 1 786 228 80 THR N N 113.911 0 1 787 229 81 GLY H H 8.572 0 1 788 229 81 GLY HA2 H 4.02 0.001 2 789 229 81 GLY HA3 H 3.852 0.001 2 790 229 81 GLY C C 174.241 0 1 791 229 81 GLY CA C 45.582 0 1 792 229 81 GLY N N 112.257 0 1 793 230 82 LYS H H 7.985 0 1 794 230 82 LYS C C 176.484 0 1 795 230 82 LYS N N 119.46 0 1 796 231 83 SER H H 8.17 0 1 797 231 83 SER HA H 4.426 0.007 1 798 231 83 SER HB2 H 3.695 0 2 799 231 83 SER HB3 H 3.633 0.002 2 800 231 83 SER CA C 58.066 0 1 801 231 83 SER CB C 63.751 0.003 1 802 231 83 SER N N 116.759 0 1 803 232 84 SER H H 8.211 0 1 804 232 84 SER HA H 4.366 0.003 1 805 232 84 SER HB2 H 3.424 0 2 806 232 84 SER HB3 H 3.424 0 2 807 232 84 SER C C 173.186 0 1 808 232 84 SER CA C 58.399 0 1 809 232 84 SER CB C 63.968 0 1 810 232 84 SER N N 116.759 0 1 811 233 85 TRP H H 8.368 0 1 812 233 85 TRP HA H 4.676 0.012 1 813 233 85 TRP HB2 H 2.929 0.001 2 814 233 85 TRP HB3 H 2.929 0.001 2 815 233 85 TRP C C 173.956 0 1 816 233 85 TRP CA C 56.368 0 1 817 233 85 TRP CB C 32.294 0 1 818 233 85 TRP N N 120.706 0 1 819 234 86 TRP H H 9.138 0 1 820 234 86 TRP HA H 5.272 0.002 1 821 234 86 TRP HB2 H 2.999 0.009 2 822 234 86 TRP HB3 H 2.862 0.009 2 823 234 86 TRP C C 175.161 0 1 824 234 86 TRP CA C 56.751 0 1 825 234 86 TRP CB C 30.82 0.005 1 826 234 86 TRP N N 121.959 0.01 1 827 235 87 ILE H H 8.948 0 1 828 235 87 ILE HA H 5.013 0.002 1 829 235 87 ILE HB H 2.21 0.003 1 830 235 87 ILE HD1 H 0.832 0.003 1 831 235 87 ILE HG12 H 1.183 0.009 2 832 235 87 ILE HG13 H 1.183 0.009 2 833 235 87 ILE HG2 H 1.014 0.004 1 834 235 87 ILE C C 175.864 0 1 835 235 87 ILE CA C 58.827 0 1 836 235 87 ILE CB C 42.58 0 1 837 235 87 ILE CD1 C 13.865 0 1 838 235 87 ILE CG1 C 26.15 0 1 839 235 87 ILE CG2 C 17.935 0 1 840 235 87 ILE N N 112.604 0 1 841 236 88 ILE H H 8.913 0 1 842 236 88 ILE HA H 4.53 0.001 1 843 236 88 ILE HB H 1.843 0.005 1 844 236 88 ILE HD1 H 1.08 0.003 1 845 236 88 ILE HG12 H 1.744 0.005 2 846 236 88 ILE HG13 H 1.439 0.004 2 847 236 88 ILE HG2 H 0.885 0.003 1 848 236 88 ILE C C 176.517 0 1 849 236 88 ILE CA C 60.043 0 1 850 236 88 ILE CB C 37.598 0 1 851 236 88 ILE CD1 C 13.581 0 1 852 236 88 ILE CG1 C 28.181 0.011 1 853 236 88 ILE CG2 C 17.785 0 1 854 236 88 ILE N N 121.089 0 1 855 237 89 ASN H H 8.641 0 1 856 237 89 ASN HA H 4.65 0.006 1 857 237 89 ASN HB2 H 2.95 0.005 2 858 237 89 ASN HB3 H 2.316 0.002 2 859 237 89 ASN CA C 50.61 0 1 860 237 89 ASN CB C 38.877 0 1 861 237 89 ASN N N 126.523 0 1 862 238 90 PRO HA H 4.398 0.005 1 863 238 90 PRO HB2 H 2.296 0.004 2 864 238 90 PRO HB3 H 2.296 0.004 2 865 238 90 PRO HD2 H 4.089 0.004 2 866 238 90 PRO HD3 H 3.96 0.017 2 867 238 90 PRO HG2 H 2.007 0.007 2 868 238 90 PRO HG3 H 2.007 0.007 2 869 238 90 PRO C C 176.902 0 1 870 238 90 PRO CA C 63.773 0 1 871 238 90 PRO CB C 32.203 0 1 872 238 90 PRO CD C 51.186 0.005 1 873 238 90 PRO CG C 26.865 0 1 874 239 91 ASP H H 7.991 0 1 875 239 91 ASP HA H 4.635 0.006 1 876 239 91 ASP HB2 H 2.739 0.003 2 877 239 91 ASP HB3 H 2.581 0.004 2 878 239 91 ASP C C 176.869 0 1 879 239 91 ASP CA C 54.179 0 1 880 239 91 ASP CB C 41.146 0.001 1 881 239 91 ASP N N 118.605 0 1 882 240 92 GLY H H 8.009 0 1 883 240 92 GLY HA2 H 3.897 0 2 884 240 92 GLY HA3 H 3.897 0 2 885 240 92 GLY C C 174.793 0 1 886 240 92 GLY CA C 45.737 0 1 887 240 92 GLY N N 108.789 0 1 888 241 93 GLY H H 8.299 0 1 889 241 93 GLY HA2 H 3.933 0 2 890 241 93 GLY HA3 H 3.933 0 2 891 241 93 GLY C C 174.425 0 1 892 241 93 GLY CA C 45.795 0 1 893 241 93 GLY N N 108.517 0 1 894 242 94 LYS H H 8.068 0 1 895 242 94 LYS HA H 4.333 0.004 1 896 242 94 LYS HB2 H 1.88 0.005 2 897 242 94 LYS HB3 H 1.781 0.001 2 898 242 94 LYS HD2 H 1.658 0.005 2 899 242 94 LYS HD3 H 1.658 0.005 2 900 242 94 LYS HE2 H 2.994 0 2 901 242 94 LYS HE3 H 2.994 0 2 902 242 94 LYS HG2 H 1.431 0.007 2 903 242 94 LYS HG3 H 1.431 0.007 2 904 242 94 LYS C C 176.869 0 1 905 242 94 LYS CA C 56.368 0 1 906 242 94 LYS CB C 32.852 0.005 1 907 242 94 LYS CD C 28.913 0 1 908 242 94 LYS CE C 41.876 0 1 909 242 94 LYS CG C 24.786 0 1 910 242 94 LYS N N 120.442 0 1 911 243 95 SER H H 8.342 0 1 912 243 95 SER HA H 4.421 0 1 913 243 95 SER HB2 H 3.88 0 2 914 243 95 SER HB3 H 3.88 0 2 915 243 95 SER C C 175 0 1 916 243 95 SER CA C 58.422 0 1 917 243 95 SER CB C 63.638 0 1 918 243 95 SER N N 116.062 0 1 919 244 96 GLY H H 8.353 0 1 920 244 96 GLY HA2 H 3.945 0 2 921 244 96 GLY HA3 H 3.945 0 2 922 244 96 GLY C C 173.822 0 1 923 244 96 GLY CA C 45.312 0 1 924 244 96 GLY N N 110.71 0 1 925 245 97 LYS H H 8.088 0 1 926 245 97 LYS HA H 4.343 0.007 1 927 245 97 LYS HB2 H 1.825 0.003 2 928 245 97 LYS HB3 H 1.707 0.004 2 929 245 97 LYS HE2 H 2.972 0.001 2 930 245 97 LYS HE3 H 2.972 0.001 2 931 245 97 LYS HG2 H 0.768 0 2 932 245 97 LYS HG3 H 0.768 0 2 933 245 97 LYS C C 175.931 0 1 934 245 97 LYS CA C 55.561 0 1 935 245 97 LYS CB C 33.12 0 1 936 245 97 LYS CE C 42.038 0 1 937 245 97 LYS CG C 24.514 0 1 938 245 97 LYS N N 120.521 0 1 939 246 98 ALA H H 8.286 0 1 940 246 98 ALA HA H 4.569 0.003 1 941 246 98 ALA HB H 1.356 0.002 1 942 246 98 ALA CA C 50.378 0 1 943 246 98 ALA CB C 18.141 0 1 944 246 98 ALA N N 126.544 0 1 945 247 99 PRO HA H 4.414 0.005 1 946 247 99 PRO HB2 H 2.288 0.003 2 947 247 99 PRO HB3 H 1.883 0.006 2 948 247 99 PRO HD2 H 3.797 0.005 2 949 247 99 PRO HD3 H 3.641 0.002 2 950 247 99 PRO HG2 H 2.01 0.006 2 951 247 99 PRO HG3 H 2.01 0.006 2 952 247 99 PRO C C 176.635 0 1 953 247 99 PRO CA C 62.7 0 1 954 247 99 PRO CB C 32.122 0 1 955 247 99 PRO CD C 50.393 0.004 1 956 247 99 PRO CG C 27.376 0 1 957 248 100 ARG H H 8.424 0 1 958 248 100 ARG HA H 4.32 0.003 1 959 248 100 ARG HB2 H 1.858 0.007 2 960 248 100 ARG HB3 H 1.775 0.004 2 961 248 100 ARG HG2 H 1.658 0.012 2 962 248 100 ARG HG3 H 1.658 0.012 2 963 248 100 ARG C C 176.132 0 1 964 248 100 ARG CA C 55.856 0 1 965 248 100 ARG CB C 30.884 0.004 1 966 248 100 ARG N N 121.613 0 1 967 249 101 ARG H H 8.424 0 1 968 249 101 ARG C C 175.864 0 1 969 249 101 ARG N N 122.991 0 1 970 250 102 ARG H H 8.461 0 1 971 250 102 ARG C C 174.776 0 1 972 250 102 ARG N N 123.688 0 1 973 251 103 ALA H H 8.011 0 1 974 251 103 ALA HA H 4.107 0.005 1 975 251 103 ALA HB H 1.332 0.005 1 976 251 103 ALA CA C 53.655 0 1 977 251 103 ALA CB C 20.165 0 1 978 251 103 ALA N N 131.176 0 1 stop_ save_