data_11064 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR assignment of the rigid core of the HET-s(218-289) prion protein in its amyloid conformation. ; _BMRB_accession_number 11064 _BMRB_flat_file_name bmr11064.str _Entry_type original _Submission_date 2009-01-16 _Accession_date 2009-01-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Siemer Ansgar . . 2 Wasmer Christian . . 3 Lange Adam . . 4 'Van Melckebeke' Helene . . 5 Ernst Matthias . . 6 Ritter Christiane H. . 7 Steinmetz Michel O. . 8 Riek Roland . . 9 Meier Beat H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 260 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-04 update author 'deposite corresponding coordinates' 2009-07-01 update BMRB 'complete entry citation' 2009-06-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11028 'Solid-state NMR assignment of the HET-s(218-289) amyloid fibrils.' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Combined Solid-State NMR and MD Characterization of the Stability and Dynamics of the HET-s(218-289) Prion in its Amyloid Conformation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19504509 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lange Adam . . 2 Gattin Zrinka . . 3 'Van Melckebeke' Helene . . 4 Wasmer Christian . . 5 Soragni Alice . . 6 'Van Gunsteren' Wilfred F. . 7 Meier Beat H. . stop_ _Journal_abbreviation ChemBioChem. _Journal_volume 10 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1657 _Page_last 1665 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Amyloid fibrils of the HET-s(218-289) prion form a beta-solenoid with a triangular hydrophobic core. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18339938 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wasmer Christian . . 2 Lange Adam . . 3 'Van Melckebeke' Helene . . 4 Siemer Ansgar . . 5 Riek Roland . . 6 Meier Beat H. . stop_ _Journal_abbreviation Science _Journal_name_full . _Journal_volume 319 _Journal_issue 5869 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1523 _Page_last 1526 _Year 2008 _Details . save_ save_citation_3 _Saveframe_category citation _Citation_full . _Citation_title ; 13C, 15N Resonance assignment of parts of the HET-s prion protein in its amyloid form. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16518695 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Siemer Ansgar . . 2 Ritter Christiane . . 3 Steinmetz Michel O. . 4 Ernst Matthias . . 5 Riek Roland . . 6 Meier Beat H. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 34 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 75 _Page_last 87 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HET-s(218-289) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HET-s(218-289) $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'amyloid fibrils' 'heterokaryon incompatibility' 'prion protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HET-s(218-289) _Molecular_mass 8667.732 _Mol_thiol_state 'not present' loop_ _Biological_function 'heterokaryon incompatibility' 'prion protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MKIDAIVGRNSAKDIRTEER ARVQLGNVVTAAALHGGIRI SDQTTNSVETVVGKGESRVL IGNEYGGKGFWDNHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 217 MET 2 218 LYS 3 219 ILE 4 220 ASP 5 221 ALA 6 222 ILE 7 223 VAL 8 224 GLY 9 225 ARG 10 226 ASN 11 227 SER 12 228 ALA 13 229 LYS 14 230 ASP 15 231 ILE 16 232 ARG 17 233 THR 18 234 GLU 19 235 GLU 20 236 ARG 21 237 ALA 22 238 ARG 23 239 VAL 24 240 GLN 25 241 LEU 26 242 GLY 27 243 ASN 28 244 VAL 29 245 VAL 30 246 THR 31 247 ALA 32 248 ALA 33 249 ALA 34 250 LEU 35 251 HIS 36 252 GLY 37 253 GLY 38 254 ILE 39 255 ARG 40 256 ILE 41 257 SER 42 258 ASP 43 259 GLN 44 260 THR 45 261 THR 46 262 ASN 47 263 SER 48 264 VAL 49 265 GLU 50 266 THR 51 267 VAL 52 268 VAL 53 269 GLY 54 270 LYS 55 271 GLY 56 272 GLU 57 273 SER 58 274 ARG 59 275 VAL 60 276 LEU 61 277 ILE 62 278 GLY 63 279 ASN 64 280 GLU 65 281 TYR 66 282 GLY 67 283 GLY 68 284 LYS 69 285 GLY 70 286 PHE 71 287 TRP 72 288 ASP 73 289 ASN 74 290 HIS 75 291 HIS 76 292 HIS 77 293 HIS 78 294 HIS 79 295 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 BMRB 11028 HET-s(218-289) 100.00 79 100.00 100.00 3.37e-48 PDB 2KJ3 "High-Resolution Structure Of The Het-S(218-289) Prion In Its Amyloid Form Obtained By Solid-State Nmr" 100.00 79 100.00 100.00 3.37e-48 PDB 2LBU "Haddock Calculated Model Of Congo Red Bound To The Het-S Amyloid" 100.00 79 100.00 100.00 3.37e-48 PDB 2RNM "Structure Of The Het-s(218-289) Prion In Its Amyloid Form Obtained By Solid-state Nmr" 100.00 79 100.00 100.00 3.37e-48 GB AAB19707 "s gene 30 kDa polypeptide [Podospora anserina=fungus, Peptide, 289 aa]" 91.14 289 100.00 100.00 4.93e-40 GB AAB94631 "small s protein [Podospora anserina]" 91.14 289 100.00 100.00 3.05e-40 PRF 1718317A "vegetative incompatibility gene s" 91.14 289 100.00 100.00 2.47e-40 SP Q03689 "RecName: Full=Heterokaryon incompatibility protein s; AltName: Full=Small s protein; AltName: Full=Vegetative incompatibility p" 91.14 289 100.00 100.00 3.05e-40 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_1 'Podospora anserina' 5145 Eukaryota Fungi Podospora anserina 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_1 'recombinant technology' . Escherichia coli BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'fibrous protein' _Details ; "Wet" fibrils sample: the total amount of water in the sample is at least 60% (weight). Below, the concentration is given with respect to the total protein concentration. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mg 5 40 '[U-100% 13C; U-100% 15N]' H2O . mg 7.5 . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'fibrous protein' _Details ; "Wet" fibrils sample: the total amount of water in the sample is at least 60% (weight). Below, the concentration is given with respect to the total protein concentration. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mg 5 40 '[2-100% 13C; U-100% 15N]' H2O . mg 7.5 . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'fibrous protein' _Details ; "Wet" fibrils sample: the total amount of water in the sample is at least 60% (weight). Below, the concentration is given with respect to the total protein concentration. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mg 5 40 '[U-10% 13C; U-100% 15N]' H2O . mg 7.5 . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_DREAM_1 _Saveframe_category NMR_applied_experiment _Experiment_name DREAM _Sample_label $sample_1 save_ save_TOBSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOBSY _Sample_label $sample_1 save_ save_PDSD_No1_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'PDSD No1' _Sample_label $sample_1 save_ save_NCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name NCA _Sample_label $sample_1 save_ save_NCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name NCO _Sample_label $sample_1 save_ save_N(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name N(CO)CA _Sample_label $sample_1 save_ save_N(CO)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name N(CO)CB _Sample_label $sample_1 save_ save_N(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name N(CA)CO _Sample_label $sample_1 save_ save_CA-CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name CA-CA _Sample_label $sample_1 save_ save_PDSD_No2_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'PDSD No2' _Sample_label $sample_2 save_ save_PDSD_No3_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'PDSD No3' _Sample_label $sample_3 save_ save_DQSQ_12 _Saveframe_category NMR_applied_experiment _Experiment_name DQSQ _Sample_label $sample_3 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 . M pH 7.5 . pH pressure 1 . atm temperature 278 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 adamantan C 13 'methine carbon' ppm 31.47 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.10132912 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 DREAM TOBSY 'PDSD No1' NCA NCO N(CO)CA N(CO)CB N(CA)CO CA-CA 'PDSD No2' 'PDSD No3' DQSQ stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HET-s(218-289) _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 1 222 6 ILE C C 175.1 0.2 1 2 222 6 ILE CA C 62 0.2 1 3 222 6 ILE CB C 38.3 0.2 1 4 222 6 ILE CG1 C 27.5 0.2 1 5 222 6 ILE CG2 C 18.7 0.2 1 6 222 6 ILE CD1 C 13 0.2 1 7 222 6 ILE N N 128.9 0.2 9 8 223 7 VAL C C 175.95 0.2 9 9 223 7 VAL CA C 59.1 0.2 1 10 223 7 VAL CB C 32.4 0.2 1 11 223 7 VAL CG1 C 22.2 0.2 9 12 223 7 VAL CG2 C 19.7 0.2 9 13 223 7 VAL N N 125.4 0.2 1 14 224 8 GLY C C 178.5 0.2 9 15 224 8 GLY CA C 43.8 0.2 9 16 224 8 GLY N N 109.8 0.2 9 17 225 9 ARG C C 173.9 0.2 1 18 225 9 ARG CA C 54.7 0.2 9 19 225 9 ARG CZ C 159.4 0.2 5 20 225 9 ARG N N 118.4 0.2 9 21 226 10 ASN C C 174.7 0.2 1 22 226 10 ASN CA C 52.1 0.2 1 23 226 10 ASN CB C 39.9 0.2 1 24 226 10 ASN CG C 177.4 0.2 1 25 226 10 ASN N N 125.9 0.2 1 26 226 10 ASN ND2 N 115.4 0.2 1 27 227 11 SER C C 171.9 0.2 1 28 227 11 SER CA C 56.8 0.2 1 29 227 11 SER CB C 67.2 0.2 1 30 227 11 SER N N 119.3 0.2 1 31 228 12 ALA C C 176.9 0.2 1 32 228 12 ALA CA C 49.5 0.2 1 33 228 12 ALA CB C 23.9 0.2 1 34 228 12 ALA N N 122.9 0.2 1 35 229 13 LYS C C 175.2 0.2 1 36 229 13 LYS CA C 59.9 0.2 1 37 229 13 LYS CB C 32.7 0.2 1 38 229 13 LYS CG C 25.5 0.2 1 39 229 13 LYS CD C 29.7 0.2 1 40 229 13 LYS CE C 42.2 0.2 1 41 229 13 LYS N N 123.4 0.2 1 42 230 14 ASP C C 174.4 0.2 1 43 230 14 ASP CA C 53.2 0.2 1 44 230 14 ASP CB C 45.1 0.2 1 45 230 14 ASP CG C 179.7 0.2 1 46 230 14 ASP N N 118 0.2 1 47 231 15 ILE C C 174.6 0.2 1 48 231 15 ILE CA C 60.9 0.2 1 49 231 15 ILE CB C 41.8 0.2 1 50 231 15 ILE CG1 C 27.6 0.2 1 51 231 15 ILE CG2 C 17.7 0.2 1 52 231 15 ILE CD1 C 14.2 0.2 1 53 231 15 ILE N N 122.9 0.2 1 54 232 16 ARG C C 175.5 0.2 1 55 232 16 ARG CA C 54.3 0.2 1 56 232 16 ARG CB C 33.1 0.2 1 57 232 16 ARG CZ C 159.4 0.2 5 58 232 16 ARG N N 130.1 0.2 1 59 233 17 THR C C 174.5 0.2 1 60 233 17 THR CA C 59.6 0.2 1 61 233 17 THR CB C 71.8 0.2 1 62 233 17 THR CG2 C 23.8 0.2 1 63 233 17 THR N N 113.6 0.2 1 64 234 18 GLU C C 173.8 0.2 1 65 234 18 GLU CA C 53.8 0.2 1 66 234 18 GLU CB C 33.9 0.2 1 67 234 18 GLU CG C 35.9 0.2 1 68 234 18 GLU CD C 182.9 0.2 1 69 234 18 GLU N N 120.3 0.2 1 70 235 19 GLU C C 174.2 0.2 1 71 235 19 GLU CA C 58.7 0.2 1 72 235 19 GLU CB C 27.5 0.2 1 73 235 19 GLU CG C 38.5 0.2 1 74 235 19 GLU CD C 184.8 0.2 1 75 235 19 GLU N N 117.5 0.2 1 76 236 20 ARG C C 176.3 0.2 1 77 236 20 ARG CA C 54.8 0.2 1 78 236 20 ARG CB C 30.7 0.2 1 79 236 20 ARG CG C 28.4 0.2 1 80 236 20 ARG CD C 43.9 0.2 1 81 236 20 ARG CZ C 159.4 0.2 5 82 236 20 ARG N N 123 0.2 1 83 236 20 ARG NE N 85.2 0.2 1 84 237 21 ALA C C 176.1 0.2 1 85 237 21 ALA CA C 53.2 0.2 1 86 237 21 ALA CB C 19.9 0.2 1 87 237 21 ALA N N 126 0.2 1 88 238 22 ARG C C 174.7 0.2 1 89 238 22 ARG CA C 54.7 0.2 1 90 238 22 ARG CB C 35.4 0.2 1 91 238 22 ARG CG C 26.1 0.2 1 92 238 22 ARG CD C 41.2 0.2 1 93 238 22 ARG CZ C 159.4 0.2 5 94 238 22 ARG N N 118.4 0.2 1 95 239 23 VAL C C 173.2 0.2 1 96 239 23 VAL CA C 60 0.2 1 97 239 23 VAL CB C 37 0.2 1 98 239 23 VAL CG1 C 20.9 0.2 1 99 239 23 VAL CG2 C 22.4 0.2 1 100 239 23 VAL N N 123 0.2 1 101 240 24 GLN C C 173.2 0.2 1 102 240 24 GLN CA C 52.8 0.2 1 103 240 24 GLN CB C 33 0.2 1 104 240 24 GLN CG C 31.6 0.2 1 105 240 24 GLN CD C 175.7 0.2 1 106 240 24 GLN N N 126.9 0.2 1 107 240 24 GLN NE2 N 104.6 0.2 1 108 241 25 LEU C C 172.7 0.2 1 109 241 25 LEU CA C 52.8 0.2 1 110 241 25 LEU CB C 44.8 0.2 1 111 241 25 LEU CG C 27.7 0.2 1 112 241 25 LEU CD1 C 27.1 0.2 1 113 241 25 LEU CD2 C 28.1 0.2 1 114 241 25 LEU N N 131.6 0.2 1 115 242 26 GLY C C 170.8 0.2 1 116 242 26 GLY CA C 43.8 0.2 1 117 242 26 GLY N N 113.9 0.2 1 118 243 27 ASN C C 176.1 0.2 1 119 243 27 ASN CA C 51.3 0.2 1 120 243 27 ASN CB C 40.1 0.2 1 121 243 27 ASN CG C 176.1 0.2 1 122 243 27 ASN N N 110.2 0.2 1 123 244 28 VAL C C 174.5 0.2 1 124 244 28 VAL CA C 62.1 0.2 1 125 244 28 VAL CB C 34.4 0.2 1 126 244 28 VAL CG1 C 22.1 0.2 1 127 244 28 VAL CG2 C 24.7 0.2 1 128 244 28 VAL N N 123.1 0.2 1 129 245 29 VAL C C 175.2 0.2 1 130 245 29 VAL CA C 61.1 0.2 1 131 245 29 VAL CB C 32.2 0.2 1 132 245 29 VAL CG1 C 22.5 0.2 1 133 245 29 VAL CG2 C 20.3 0.2 1 134 245 29 VAL N N 129.2 0.2 1 135 246 30 THR C C 175.3 0.2 1 136 246 30 THR CA C 62.4 0.2 1 137 246 30 THR CB C 70.9 0.2 1 138 246 30 THR CG2 C 20.8 0.2 1 139 246 30 THR N N 116.7 0.2 1 140 247 31 ALA C C 179.2 0.2 1 141 247 31 ALA CA C 56.2 0.2 1 142 247 31 ALA CB C 17.1 0.2 1 143 247 31 ALA N N 121.4 0.2 1 144 248 32 ALA C C 179.3 0.2 1 145 248 32 ALA CA C 55.1 0.2 1 146 248 32 ALA CB C 18.4 0.2 1 147 248 32 ALA N N 119.5 0.2 1 148 249 33 ALA C C 178.2 0.2 9 149 249 33 ALA CA C 53.9 0.2 1 150 249 33 ALA CB C 19.1 0.2 1 151 249 33 ALA N N 120.9 0.2 1 152 250 34 LEU C C 178.6 0.2 9 153 250 34 LEU CA C 58.4 0.2 9 154 250 34 LEU CB C 41.5 0.2 9 155 250 34 LEU CG C 26.3 0.2 9 156 250 34 LEU CD1 C 23.3 0.2 9 157 250 34 LEU CD2 C 26.3 0.2 9 158 250 34 LEU N N 120.9 0.2 9 159 259 43 GLN CA C 55 0.2 9 160 259 43 GLN CG C 34.3 0.2 9 161 259 43 GLN CD C 180.3 0.2 9 162 259 43 GLN NE2 N 110.8 0.2 9 163 260 44 THR C C 175.2 0.2 1 164 260 44 THR CA C 66.2 0.2 1 165 260 44 THR CB C 69.9 0.2 1 166 260 44 THR CG2 C 22.1 0.2 1 167 260 44 THR N N 122.8 0.2 1 168 261 45 THR C C 172.4 0.2 1 169 261 45 THR CA C 61.2 0.2 1 170 261 45 THR CB C 70.8 0.2 1 171 261 45 THR CG2 C 21.2 0.2 1 172 261 45 THR N N 124.1 0.2 1 173 262 46 ASN C C 174.7 0.2 1 174 262 46 ASN CA C 52.4 0.2 1 175 262 46 ASN CB C 41 0.2 1 176 262 46 ASN CG C 176.5 0.2 1 177 262 46 ASN N N 128.1 0.2 1 178 262 46 ASN ND2 N 113.5 0.2 1 179 263 47 SER C C 171.6 0.2 1 180 263 47 SER CA C 56.5 0.2 1 181 263 47 SER CB C 66.1 0.2 1 182 263 47 SER N N 117.7 0.2 1 183 264 48 VAL C C 174.5 0.2 1 184 264 48 VAL CA C 57.1 0.2 1 185 264 48 VAL CB C 35.6 0.2 1 186 264 48 VAL CG1 C 20.7 0.2 1 187 264 48 VAL CG2 C 23.1 0.2 1 188 264 48 VAL N N 125.5 0.2 1 189 265 49 GLU C C 175.9 0.2 1 190 265 49 GLU CA C 59.5 0.2 1 191 265 49 GLU CB C 29.5 0.2 1 192 265 49 GLU CG C 37.2 0.2 1 193 265 49 GLU CD C 183.6 0.2 1 194 265 49 GLU N N 127.4 0.2 1 195 266 50 THR C C 172.9 0.2 1 196 266 50 THR CA C 60.9 0.2 1 197 266 50 THR CB C 71.6 0.2 1 198 266 50 THR CG2 C 22.3 0.2 1 199 266 50 THR N N 113.1 0.2 1 200 267 51 VAL C C 175.3 0.2 1 201 267 51 VAL CA C 60.7 0.2 1 202 267 51 VAL CB C 35.6 0.2 1 203 267 51 VAL CG1 C 21.4 0.2 1 204 267 51 VAL CG2 C 22.8 0.2 1 205 267 51 VAL N N 124.3 0.2 1 206 268 52 VAL C C 175.1 0.2 1 207 268 52 VAL CA C 61.2 0.2 1 208 268 52 VAL CB C 34.2 0.2 1 209 268 52 VAL CG1 C 20.9 0.2 1 210 268 52 VAL CG2 C 20.9 0.2 1 211 268 52 VAL N N 128.7 0.2 1 212 269 53 GLY C C 172.1 0.2 1 213 269 53 GLY CA C 44.6 0.2 1 214 269 53 GLY N N 113.6 0.2 1 215 270 54 LYS C C 176.7 0.2 1 216 270 54 LYS CA C 54.3 0.2 1 217 270 54 LYS CB C 35.3 0.2 1 218 270 54 LYS CG C 24.3 0.2 1 219 270 54 LYS CD C 29.7 0.2 1 220 270 54 LYS CE C 41.7 0.2 1 221 270 54 LYS N N 121.8 0.2 1 222 270 54 LYS NZ N 33.9 0.2 1 223 271 55 GLY C C 172.1 0.2 1 224 271 55 GLY CA C 48.5 0.2 1 225 271 55 GLY N N 115.8 0.2 1 226 272 56 GLU C C 176.4 0.2 1 227 272 56 GLU CA C 54.2 0.2 1 228 272 56 GLU CB C 30 0.2 1 229 272 56 GLU CG C 37.3 0.2 1 230 272 56 GLU CD C 184.9 0.2 1 231 272 56 GLU N N 128.8 0.2 1 232 273 57 SER C C 173.5 0.2 1 233 273 57 SER CA C 59.3 0.2 1 234 273 57 SER CB C 66.8 0.2 1 235 273 57 SER N N 116.6 0.2 1 236 274 58 ARG C C 175.6 0.2 1 237 274 58 ARG CA C 54.9 0.2 1 238 274 58 ARG CB C 32.9 0.2 1 239 274 58 ARG CG C 27.9 0.2 1 240 274 58 ARG CD C 43.8 0.2 1 241 274 58 ARG CZ C 159.4 0.2 5 242 274 58 ARG N N 118.1 0.2 1 243 274 58 ARG NE N 86.8 0.2 1 244 275 59 VAL C C 172.9 0.2 1 245 275 59 VAL CA C 60.3 0.2 1 246 275 59 VAL CB C 36.1 0.2 1 247 275 59 VAL CG1 C 21.8 0.2 1 248 275 59 VAL CG2 C 22.8 0.2 1 249 275 59 VAL N N 123 0.2 1 250 276 60 LEU C C 173.8 0.2 1 251 276 60 LEU CA C 52.7 0.2 1 252 276 60 LEU CB C 43.6 0.2 1 253 276 60 LEU CG C 26.9 0.2 1 254 276 60 LEU CD1 C 24.2 0.2 1 255 276 60 LEU CD2 C 26.3 0.2 1 256 276 60 LEU N N 130.6 0.2 1 257 277 61 ILE C C 173.3 0.2 1 258 277 61 ILE CA C 58.7 0.2 1 259 277 61 ILE CB C 35.7 0.2 1 260 277 61 ILE CG1 C 26.3 0.2 1 261 277 61 ILE CG2 C 18.8 0.2 1 262 277 61 ILE CD1 C 14.6 0.2 1 263 277 61 ILE N N 130.4 0.2 1 264 278 62 GLY C C 172.1 0.2 1 265 278 62 GLY CA C 44 0.2 1 266 278 62 GLY N N 111.6 0.2 1 267 279 63 ASN C C 173 0.2 1 268 279 63 ASN CA C 51.9 0.2 1 269 279 63 ASN CB C 40.5 0.2 1 270 279 63 ASN CG C 176.3 0.2 1 271 279 63 ASN N N 114.8 0.2 1 272 279 63 ASN ND2 N 115.4 0.2 1 273 280 64 GLU C C 174.9 0.2 1 274 280 64 GLU CA C 54.6 0.2 1 275 280 64 GLU CB C 33.4 0.2 1 276 280 64 GLU CG C 37.8 0.2 1 277 280 64 GLU CD C 181.8 0.2 1 278 280 64 GLU N N 120.6 0.2 1 279 281 65 TYR C C 176.4 0.2 1 280 281 65 TYR CA C 56.1 0.2 1 281 281 65 TYR CB C 40.4 0.2 1 282 281 65 TYR CG C 127.6 0.2 1 283 281 65 TYR CD1 C 132.8 0.2 3 284 281 65 TYR CD2 C 132.8 0.2 3 285 281 65 TYR CE1 C 117.6 0.2 3 286 281 65 TYR CE2 C 117.6 0.2 3 287 281 65 TYR N N 129.1 0.2 1 288 282 66 GLY C C 174.3 0.2 1 289 282 66 GLY CA C 46.1 0.2 1 290 282 66 GLY N N 110.3 0.2 1 291 283 67 GLY C C 173.1 0.2 1 292 283 67 GLY CA C 43.9 0.2 1 293 283 67 GLY N N 113.4 0.2 1 294 284 68 LYS C C 177.5 0.2 1 295 284 68 LYS CA C 57.3 0.2 1 296 284 68 LYS CB C 33.5 0.2 1 297 284 68 LYS CG C 24.5 0.2 1 298 284 68 LYS CD C 27.5 0.2 1 299 284 68 LYS CE C 43.7 0.2 1 300 284 68 LYS N N 125.7 0.2 9 301 285 69 GLY C C 174.8 0.2 9 302 285 69 GLY CA C 44.3 0.2 1 303 285 69 GLY N N 108.9 0.2 1 304 286 70 PHE C C 175.1 0.2 1 305 286 70 PHE CA C 59.7 0.2 1 306 286 70 PHE CB C 41.3 0.2 1 307 286 70 PHE CG C 136.5 0.2 1 308 286 70 PHE CD1 C 130.9 0.2 3 309 286 70 PHE CD2 C 130.9 0.2 3 310 286 70 PHE CE1 C 129.3 0.2 3 311 286 70 PHE CE2 C 129.3 0.2 3 312 286 70 PHE CZ C 132.1 0.2 1 313 286 70 PHE N N 127.6 0.2 1 314 287 71 TRP C C 175.5 0.2 1 315 287 71 TRP CA C 57.4 0.2 1 316 287 71 TRP CB C 29.5 0.2 1 317 287 71 TRP CG C 112.1 0.2 1 318 287 71 TRP CD1 C 128.4 0.2 1 319 287 71 TRP CD2 C 129.3 0.2 1 320 287 71 TRP CE2 C 140.5 0.2 1 321 287 71 TRP CE3 C 121 0.2 1 322 287 71 TRP CZ2 C 117.7 0.2 1 323 287 71 TRP CZ3 C 119.8 0.2 1 324 287 71 TRP CH2 C 124.1 0.2 1 325 287 71 TRP N N 118.2 0.2 1 326 287 71 TRP NE1 N 133.4 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 19 '57,81,93,241' stop_ save_