data_34456 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils ; _BMRB_accession_number 34456 _BMRB_flat_file_name bmr34456.str _Entry_type original _Submission_date 2019-11-21 _Accession_date 2019-11-21 _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 Cerofolini L. . . 2 Ravera E. . . 3 Bologna S. . . 4 Wiglenda T. . . 5 Boddrich A. . . 6 Purfurst B. . . 7 Benilova A. . . 8 Korsak M. . . 9 Gallo G. . . 10 Rizzo D. . . 11 Gonnelli L. . . 12 Fragai M. . . 13 'De Strooper' B. . . 14 Wanker E. E. . 15 Luchinat C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 373 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-15 update BMRB 'update entry citation' 2020-07-18 original author 'original release' stop_ _Original_release_date 2020-07-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32749391 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cerofolini L. . . 2 Ravera E. . . 3 Bologna S. . . 4 Wiglenda T. . . 5 Boddrich A. . . 6 Purfurst B. . . 7 Benilova A. . . 8 Korsak M. . . 9 Gallo G. . . 10 Rizzo D. . . 11 Gonnelli L. . . 12 Fragai M. . . 13 'De Strooper' B. . . 14 Wanker E. E. . 15 Luchinat C. . . stop_ _Journal_abbreviation 'Chem. Commun. (Camb.)' _Journal_name_full 'Chemical communications (Cambridge, England)' _Journal_volume 56 _Journal_issue 62 _Journal_ISSN 1364-548X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8830 _Page_last 8833 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Amyloid beta A4 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 unit_2 $entity_1 unit_3 $entity_1 unit_4 $entity_1 unit_5 $entity_1 unit_6 $entity_1 unit_7 $entity_1 unit_8 $entity_1 unit_9 $entity_2 unit_10 $entity_2 unit_11 $entity_2 unit_12 $entity_2 unit_13 $entity_2 unit_14 $entity_2 unit_15 $entity_2 unit_16 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4335.852 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 GLU 4 PHE 5 ARG 6 HIS 7 ASP 8 SER 9 GLY 10 TYR 11 GLU 12 VAL 13 HIS 14 HIS 15 GLN 16 LYS 17 LEU 18 VAL 19 PHE 20 PHE 21 ALA 22 GLU 23 ASP 24 VAL 25 GLY 26 SER 27 ASN 28 LYS 29 GLY 30 ALA 31 ILE 32 ILE 33 GLY 34 LEU 35 MET 36 VAL 37 GLY 38 GLY 39 VAL 40 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 4520.087 _Mol_thiol_state 'not present' _Details . _Residue_count 42 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 GLU 4 PHE 5 ARG 6 HIS 7 ASP 8 SER 9 GLY 10 TYR 11 GLU 12 VAL 13 HIS 14 HIS 15 GLN 16 LYS 17 LEU 18 VAL 19 PHE 20 PHE 21 ALA 22 GLU 23 ASP 24 VAL 25 GLY 26 SER 27 ASN 28 LYS 29 GLY 30 ALA 31 ILE 32 ILE 33 GLY 34 LEU 35 MET 36 VAL 37 GLY 38 GLY 39 VAL 40 VAL 41 ILE 42 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'APP, A4, AD1' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'APP, A4, AD1' 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 . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type fiber _Details '50 uM [U-100% 13C; U-100% 15N] Amyloid-beta peptide 1-40, 50 uM Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 50 uM '[U-100% 13C; U-100% 15N]' $entity_2 50 uM 'natural abundance' 'ammonium acetate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type fiber _Details '70 uM [U-100% 13C; U-100% 15N] Amyloid-beta peptide 1-40, 30 uM Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 70 uM '[U-100% 13C; U-100% 15N]' $entity_2 30 uM 'natural abundance' 'ammonium acetate' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type fiber _Details '50 uM Amyloid-beta peptide 1-40, 50 uM [U-100% 13C; U-100% 15N] Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 50 uM 'natural abundance' $entity_2 50 uM '[U-100% 13C; U-100% 15N]' 'ammonium acetate' 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type fiber _Details '50 uM [U-100% 13C] Amyloid-beta peptide 1-40, 50 uM [U-100% 15N] Amyloid-beta peptide 1-42, 50 mM ammonium acetate, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 50 uM '[U-100% 13C]' $entity_2 50 uM '[U-100% 15N]' 'ammonium acetate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name HADDOCK _Version 2.2 loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name MODELLER _Version . loop_ _Vendor _Address _Electronic_address 'Fiser and Sali' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 850 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N-13C_NCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCA' _Sample_label $sample_1 save_ save_2D_15N-13C_NCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCO' _Sample_label $sample_1 save_ save_3D_NCACX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_NCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_N(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D N(CO)CACB' _Sample_label $sample_1 save_ save_3D_CANCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_2D_13C-13C_SHANGHAI_(15-300_ms)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C SHANGHAI (15-300 ms)' _Sample_label $sample_1 save_ save_2D_13C-13C_PDSD_(400,_800_ms)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C PDSD (400, 800 ms)' _Sample_label $sample_1 save_ save_2D_13C-15N_PAIN_(10_ms)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N PAIN (10 ms)' _Sample_label $sample_1 save_ save_2D_15N-13C_NCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCA' _Sample_label $sample_2 save_ save_2D_13C-13C_DARR_(100_ms)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR (100 ms)' _Sample_label $sample_2 save_ save_2D_15N-13C_NCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCA' _Sample_label $sample_3 save_ save_2D_15N-13C_NCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCO' _Sample_label $sample_3 save_ save_2D_13C-13C_SHANGHAI_(15-300_ms)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C SHANGHAI (15-300 ms)' _Sample_label $sample_3 save_ save_2D_15N-13C_hNhhC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C hNhhC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.5 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbons' ppm 0.000 external direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.000 external direct . . . 1 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 15N-13C NCA' '2D 15N-13C NCO' '3D NCACX' '3D NCOCX' '3D NCACB' '3D N(CO)CACB' '3D CANCO' '2D 13C-13C SHANGHAI (15-300 ms)' '2D 13C-13C PDSD (400, 800 ms)' '2D 13C-15N PAIN (10 ms)' '2D 13C-13C DARR (100 ms)' '2D 15N-13C hNhhC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP C C 172.758 0.3 1 2 1 1 ASP CA C 52.028 0.3 1 3 1 1 ASP CB C 41.529 0.3 1 4 1 1 ASP CG C 179.540 0.3 1 5 1 1 ASP N N 130.337 0.3 1 6 2 2 ALA C C 174.804 0.3 1 7 2 2 ALA CA C 49.036 0.3 1 8 2 2 ALA CB C 22.229 0.3 1 9 2 2 ALA N N 125.125 0.3 1 10 3 3 GLU C C 172.758 0.3 1 11 3 3 GLU CA C 53.639 0.3 1 12 3 3 GLU CB C 32.019 0.3 1 13 3 3 GLU CG C 34.637 0.3 1 14 3 3 GLU CD C 180.565 0.3 1 15 3 3 GLU N N 124.357 0.3 1 16 4 4 PHE C C 173.990 0.3 1 17 4 4 PHE CA C 57.386 0.3 1 18 4 4 PHE CB C 40.375 0.3 1 19 4 4 PHE CG C 137.523 0.3 1 20 4 4 PHE CD1 C 130.492 0.3 1 21 4 4 PHE CE1 C 129.683 0.3 1 22 4 4 PHE N N 127.610 0.3 1 23 5 5 ARG C C 181.505 0.3 1 24 5 5 ARG CA C 53.940 0.3 1 25 5 5 ARG CB C 35.649 0.3 1 26 5 5 ARG CG C 25.921 0.3 1 27 5 5 ARG CD C 43.008 0.3 1 28 5 5 ARG CZ C 158.633 0.3 1 29 5 5 ARG N N 127.421 0.3 1 30 6 6 HIS C C 174.291 0.3 1 31 6 6 HIS CA C 53.453 0.3 1 32 6 6 HIS CB C 30.139 0.3 1 33 6 6 HIS CG C 131.642 0.3 1 34 6 6 HIS CD2 C 116.388 0.3 1 35 6 6 HIS CE1 C 134.609 0.3 1 36 6 6 HIS N N 127.638 0.3 1 37 7 7 ASP C C 175.923 0.3 1 38 7 7 ASP CA C 54.629 0.3 1 39 7 7 ASP CB C 38.956 0.3 1 40 7 7 ASP CG C 178.973 0.3 1 41 7 7 ASP N N 124.043 0.3 1 42 8 8 SER C C 172.307 0.3 1 43 8 8 SER CA C 55.449 0.3 1 44 8 8 SER CB C 63.447 0.3 1 45 8 8 SER N N 111.244 0.3 1 46 9 9 GLY C C 172.482 0.3 1 47 9 9 GLY CA C 42.174 0.3 1 48 9 9 GLY N N 114.288 0.3 1 49 10 10 TYR C C 173.368 0.3 1 50 10 10 TYR CA C 56.258 0.3 1 51 10 10 TYR CB C 34.772 0.3 1 52 10 10 TYR CG C 127.497 0.3 1 53 10 10 TYR CD1 C 132.205 0.3 1 54 10 10 TYR CE1 C 116.659 0.3 1 55 10 10 TYR N N 123.519 0.3 1 56 11 11 GLU C C 172.412 0.3 1 57 11 11 GLU CA C 52.995 0.3 1 58 11 11 GLU CB C 32.330 0.3 1 59 11 11 GLU CG C 33.952 0.3 1 60 11 11 GLU CD C 179.473 0.3 1 61 11 11 GLU N N 118.008 0.3 1 62 12 12 VAL C C 174.191 0.3 1 63 12 12 VAL CA C 60.896 0.3 1 64 12 12 VAL CB C 31.567 0.3 1 65 12 12 VAL CG1 C 19.801 0.3 1 66 12 12 VAL CG2 C 19.491 0.3 1 67 12 12 VAL N N 125.160 0.3 1 68 13 13 HIS C C 175.937 0.3 1 69 13 13 HIS CA C 49.744 0.3 1 70 13 13 HIS CB C 32.499 0.3 1 71 13 13 HIS CG C 137.361 0.3 1 72 13 13 HIS CD2 C 111.770 0.3 1 73 13 13 HIS CE1 C 138.860 0.3 1 74 13 13 HIS N N 125.407 0.3 1 75 14 14 HIS C C 173.443 0.3 1 76 14 14 HIS CA C 49.924 0.3 1 77 14 14 HIS CB C 29.325 0.3 1 78 14 14 HIS CG C 132.854 0.3 1 79 14 14 HIS CD2 C 116.084 0.3 1 80 14 14 HIS N N 126.220 0.3 1 81 15 15 GLN C C 175.826 0.3 1 82 15 15 GLN CA C 55.028 0.3 1 83 15 15 GLN CB C 34.488 0.3 1 84 15 15 GLN CG C 35.339 0.3 1 85 15 15 GLN CD C 178.891 0.3 1 86 15 15 GLN N N 118.815 0.3 1 87 16 16 LYS C C 171.871 0.3 1 88 16 16 LYS CA C 53.683 0.3 1 89 16 16 LYS CB C 35.768 0.3 1 90 16 16 LYS CG C 23.812 0.3 1 91 16 16 LYS CD C 29.600 0.3 1 92 16 16 LYS CE C 40.376 0.3 1 93 16 16 LYS N N 130.052 0.3 1 94 17 17 LEU C C 173.705 0.3 1 95 17 17 LEU CA C 53.992 0.3 1 96 17 17 LEU CB C 44.862 0.3 1 97 17 17 LEU CG C 30.089 0.3 1 98 17 17 LEU CD1 C 27.262 0.3 1 99 17 17 LEU CD2 C 22.391 0.3 1 100 17 17 LEU N N 128.999 0.3 1 101 18 18 VAL C C 171.209 0.3 1 102 18 18 VAL CA C 59.329 0.3 1 103 18 18 VAL CB C 34.468 0.3 1 104 18 18 VAL CG1 C 21.822 0.3 1 105 18 18 VAL CG2 C 19.212 0.3 1 106 18 18 VAL N N 121.497 0.3 1 107 19 19 PHE C C 173.517 0.3 1 108 19 19 PHE CA C 51.074 0.3 1 109 19 19 PHE CB C 40.247 0.3 1 110 19 19 PHE CG C 137.889 0.3 1 111 19 19 PHE CD1 C 130.094 0.3 1 112 19 19 PHE CE1 C 128.931 0.3 1 113 19 19 PHE CZ C 125.775 0.3 1 114 19 19 PHE N N 129.196 0.3 1 115 20 20 PHE C C 172.056 0.3 1 116 20 20 PHE CA C 51.053 0.3 1 117 20 20 PHE CB C 39.620 0.3 1 118 20 20 PHE CG C 137.825 0.3 1 119 20 20 PHE CD1 C 130.185 0.3 1 120 20 20 PHE CE1 C 128.418 0.3 1 121 20 20 PHE CZ C 125.659 0.3 1 122 20 20 PHE N N 126.935 0.3 1 123 21 21 ALA C C 172.583 0.3 1 124 21 21 ALA CA C 48.681 0.3 1 125 21 21 ALA CB C 20.370 0.3 1 126 21 21 ALA N N 125.938 0.3 1 127 22 22 GLU C C 174.354 0.3 1 128 22 22 GLU CA C 52.513 0.3 1 129 22 22 GLU CB C 34.189 0.3 1 130 22 22 GLU CG C 35.508 0.3 1 131 22 22 GLU CD C 182.622 0.3 1 132 22 22 GLU N N 123.795 0.3 1 133 23 23 ASP C C 173.308 0.3 1 134 23 23 ASP CA C 53.678 0.3 1 135 23 23 ASP CB C 36.252 0.3 1 136 23 23 ASP CG C 179.892 0.3 1 137 23 23 ASP N N 123.983 0.3 1 138 24 24 VAL C C 173.837 0.3 1 139 24 24 VAL CA C 59.353 0.3 1 140 24 24 VAL CB C 31.885 0.3 1 141 24 24 VAL CG1 C 21.446 0.3 1 142 24 24 VAL CG2 C 19.967 0.3 1 143 24 24 VAL N N 123.724 0.3 1 144 25 25 GLY C C 172.426 0.3 1 145 25 25 GLY CA C 44.868 0.3 1 146 25 25 GLY N N 112.764 0.3 1 147 26 26 SER C C 172.492 0.3 1 148 26 26 SER CA C 58.369 0.3 1 149 26 26 SER CB C 59.798 0.3 1 150 26 26 SER N N 107.839 0.3 1 151 27 27 ASN C C 171.298 0.3 1 152 27 27 ASN CA C 52.839 0.3 1 153 27 27 ASN CB C 39.615 0.3 1 154 27 27 ASN N N 118.107 0.3 1 155 28 28 LYS C C 175.144 0.3 1 156 28 28 LYS CA C 53.308 0.3 1 157 28 28 LYS CB C 34.080 0.3 1 158 28 28 LYS CG C 24.371 0.3 1 159 28 28 LYS CD C 28.934 0.3 1 160 28 28 LYS CE C 41.088 0.3 1 161 28 28 LYS N N 123.135 0.3 1 162 29 29 GLY C C 171.043 0.3 1 163 29 29 GLY CA C 46.933 0.3 1 164 29 29 GLY N N 118.206 0.3 1 165 30 30 ALA C C 173.984 0.3 1 166 30 30 ALA CA C 48.869 0.3 1 167 30 30 ALA CB C 21.340 0.3 1 168 30 30 ALA N N 120.294 0.3 1 169 31 31 ILE C C 173.034 0.3 1 170 31 31 ILE CA C 59.129 0.3 1 171 31 31 ILE CB C 39.927 0.3 1 172 31 31 ILE CG1 C 26.250 0.3 1 173 31 31 ILE CG2 C 16.366 0.3 1 174 31 31 ILE CD1 C 12.497 0.3 1 175 31 31 ILE N N 121.100 0.3 1 176 32 32 ILE C C 173.892 0.3 1 177 32 32 ILE CA C 57.510 0.3 1 178 32 32 ILE CB C 39.951 0.3 1 179 32 32 ILE CG1 C 26.171 0.3 1 180 32 32 ILE CG2 C 15.214 0.3 1 181 32 32 ILE CD1 C 13.419 0.3 1 182 32 32 ILE N N 127.838 0.3 1 183 33 33 GLY C C 174.011 0.3 1 184 33 33 GLY CA C 47.142 0.3 1 185 33 33 GLY N N 116.193 0.3 1 186 34 34 LEU C C 173.789 0.3 1 187 34 34 LEU CA C 53.171 0.3 1 188 34 34 LEU CB C 41.295 0.3 1 189 34 34 LEU CG C 28.150 0.3 1 190 34 34 LEU CD1 C 26.592 0.3 1 191 34 34 LEU CD2 C 21.592 0.3 1 192 34 34 LEU N N 126.723 0.3 1 193 35 35 MET C C 172.302 0.3 1 194 35 35 MET CA C 52.387 0.3 1 195 35 35 MET CB C 38.330 0.3 1 196 35 35 MET CG C 29.790 0.3 1 197 35 35 MET CE C 15.627 0.3 1 198 35 35 MET N N 123.314 0.3 1 199 36 36 VAL C C 174.463 0.3 1 200 36 36 VAL CA C 57.912 0.3 1 201 36 36 VAL CB C 34.699 0.3 1 202 36 36 VAL CG1 C 18.423 0.3 1 203 36 36 VAL CG2 C 18.342 0.3 1 204 36 36 VAL N N 122.041 0.3 1 205 37 37 GLY C C 170.081 0.3 1 206 37 37 GLY CA C 47.559 0.3 1 207 37 37 GLY N N 115.392 0.3 1 208 38 38 GLY C C 171.035 0.3 1 209 38 38 GLY CA C 42.871 0.3 1 210 38 38 GLY N N 104.780 0.3 1 211 39 39 VAL C C 172.302 0.3 1 212 39 39 VAL CA C 59.947 0.3 1 213 39 39 VAL CB C 34.146 0.3 1 214 39 39 VAL CG1 C 19.346 0.3 1 215 39 39 VAL CG2 C 18.418 0.3 1 216 39 39 VAL N N 125.953 0.3 1 217 40 40 VAL C C 179.258 0.3 1 218 40 40 VAL CA C 60.181 0.3 1 219 40 40 VAL CB C 33.481 0.3 1 220 40 40 VAL CG1 C 22.431 0.3 1 221 40 40 VAL CG2 C 22.138 0.3 1 222 40 40 VAL N N 130.901 0.3 1 stop_ save_ save_assigned_chemical_shifts_1_9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 15N-13C NCA' '2D 15N-13C NCO' '3D NCACX' '3D NCOCX' '3D NCACB' '3D N(CO)CACB' '3D CANCO' '2D 13C-13C SHANGHAI (15-300 ms)' '2D 13C-13C PDSD (400, 800 ms)' '2D 13C-15N PAIN (10 ms)' '2D 13C-13C DARR (100 ms)' '2D 15N-13C hNhhC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_9 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP C C 172.890 0.3 1 2 1 1 ASP CA C 52.055 0.3 1 3 1 1 ASP CB C 41.282 0.3 1 4 1 1 ASP CG C 179.679 0.3 1 5 1 1 ASP N N 130.269 0.3 1 6 2 2 ALA C C 174.880 0.3 1 7 2 2 ALA CA C 48.888 0.3 1 8 2 2 ALA CB C 22.186 0.3 1 9 2 2 ALA N N 125.125 0.3 1 10 3 3 GLU C C 172.758 0.3 1 11 3 3 GLU CA C 53.565 0.3 1 12 3 3 GLU CB C 32.068 0.3 1 13 3 3 GLU CG C 34.637 0.3 1 14 3 3 GLU CD C 180.565 0.3 1 15 3 3 GLU N N 124.357 0.3 1 16 4 4 PHE C C 173.990 0.3 1 17 4 4 PHE CA C 57.410 0.3 1 18 4 4 PHE CB C 40.328 0.3 1 19 4 4 PHE CG C 137.360 0.3 1 20 4 4 PHE CD1 C 130.867 0.3 1 21 4 4 PHE CE1 C 129.680 0.3 1 22 4 4 PHE N N 127.582 0.3 1 23 5 5 ARG C C 181.482 0.3 1 24 5 5 ARG CA C 54.184 0.3 1 25 5 5 ARG CB C 35.744 0.3 1 26 5 5 ARG CG C 25.932 0.3 1 27 5 5 ARG CD C 42.949 0.3 1 28 5 5 ARG CZ C 158.605 0.3 1 29 5 5 ARG N N 127.456 0.3 1 30 6 6 HIS C C 173.952 0.3 1 31 6 6 HIS CA C 53.157 0.3 1 32 6 6 HIS CB C 29.918 0.3 1 33 6 6 HIS CG C 132.086 0.3 1 34 6 6 HIS CD2 C 116.231 0.3 1 35 6 6 HIS CE1 C 134.852 0.3 1 36 6 6 HIS N N 127.688 0.3 1 37 7 7 ASP C C 176.164 0.3 1 38 7 7 ASP CA C 54.758 0.3 1 39 7 7 ASP CB C 39.267 0.3 1 40 7 7 ASP CG C 178.658 0.3 1 41 7 7 ASP N N 124.000 0.3 1 42 8 8 SER C C 172.307 0.3 1 43 8 8 SER CA C 55.502 0.3 1 44 8 8 SER CB C 63.456 0.3 1 45 8 8 SER N N 111.463 0.3 1 46 9 9 GLY C C 172.482 0.3 1 47 9 9 GLY CA C 42.174 0.3 1 48 9 9 GLY N N 114.288 0.3 1 49 10 10 TYR C C 173.536 0.3 1 50 10 10 TYR CA C 56.052 0.3 1 51 10 10 TYR CB C 34.822 0.3 1 52 10 10 TYR CG C 127.481 0.3 1 53 10 10 TYR CD1 C 132.898 0.3 1 54 10 10 TYR CE1 C 116.659 0.3 1 55 10 10 TYR N N 123.505 0.3 1 56 11 11 GLU C C 172.543 0.3 1 57 11 11 GLU CA C 53.046 0.3 1 58 11 11 GLU CB C 31.815 0.3 1 59 11 11 GLU CG C 33.861 0.3 1 60 11 11 GLU CD C 179.512 0.3 1 61 11 11 GLU N N 118.133 0.3 1 62 12 12 VAL C C 174.158 0.3 1 63 12 12 VAL CA C 60.992 0.3 1 64 12 12 VAL CB C 31.738 0.3 1 65 12 12 VAL CG1 C 19.809 0.3 1 66 12 12 VAL CG2 C 19.491 0.3 1 67 12 12 VAL N N 125.423 0.3 1 68 13 13 HIS C C 176.047 0.3 1 69 13 13 HIS CA C 49.765 0.3 1 70 13 13 HIS CB C 32.204 0.3 1 71 13 13 HIS CG C 137.554 0.3 1 72 13 13 HIS CD2 C 111.924 0.3 1 73 13 13 HIS CE1 C 138.921 0.3 1 74 13 13 HIS N N 125.407 0.3 1 75 14 14 HIS C C 173.529 0.3 1 76 14 14 HIS CA C 50.002 0.3 1 77 14 14 HIS CB C 29.146 0.3 1 78 14 14 HIS CG C 132.667 0.3 1 79 14 14 HIS CD2 C 116.554 0.3 1 80 14 14 HIS N N 126.243 0.3 1 81 15 15 GLN C C 175.614 0.3 1 82 15 15 GLN CA C 55.415 0.3 1 83 15 15 GLN CB C 34.357 0.3 1 84 15 15 GLN CG C 35.339 0.3 1 85 15 15 GLN CD C 179.181 0.3 1 86 15 15 GLN N N 118.093 0.3 1 87 16 16 LYS C C 172.073 0.3 1 88 16 16 LYS CA C 53.715 0.3 1 89 16 16 LYS CB C 35.137 0.3 1 90 16 16 LYS CG C 24.208 0.3 1 91 16 16 LYS CD C 28.992 0.3 1 92 16 16 LYS CE C 40.355 0.3 1 93 16 16 LYS N N 130.276 0.3 1 94 17 17 LEU C C 173.739 0.3 1 95 17 17 LEU CA C 53.866 0.3 1 96 17 17 LEU CB C 44.795 0.3 1 97 17 17 LEU CG C 30.108 0.3 1 98 17 17 LEU CD1 C 27.183 0.3 1 99 17 17 LEU CD2 C 22.335 0.3 1 100 17 17 LEU N N 128.999 0.3 1 101 18 18 VAL C C 171.740 0.3 1 102 18 18 VAL CA C 59.441 0.3 1 103 18 18 VAL CB C 34.568 0.3 1 104 18 18 VAL CG1 C 21.863 0.3 1 105 18 18 VAL CG2 C 19.016 0.3 1 106 18 18 VAL N N 121.523 0.3 1 107 19 19 PHE C C 173.657 0.3 1 108 19 19 PHE CA C 51.134 0.3 1 109 19 19 PHE CB C 40.092 0.3 1 110 19 19 PHE CG C 137.920 0.3 1 111 19 19 PHE CD1 C 130.376 0.3 1 112 19 19 PHE CE1 C 128.361 0.3 1 113 19 19 PHE CZ C 125.548 0.3 1 114 19 19 PHE N N 129.284 0.3 1 115 20 20 PHE C C 172.259 0.3 1 116 20 20 PHE CA C 51.095 0.3 1 117 20 20 PHE CB C 39.532 0.3 1 118 20 20 PHE CG C 137.701 0.3 1 119 20 20 PHE CD1 C 129.647 0.3 1 120 20 20 PHE CE1 C 128.360 0.3 1 121 20 20 PHE CZ C 125.561 0.3 1 122 20 20 PHE N N 127.228 0.3 1 123 21 21 ALA C C 172.583 0.3 1 124 21 21 ALA CA C 48.733 0.3 1 125 21 21 ALA CB C 20.378 0.3 1 126 21 21 ALA N N 125.984 0.3 1 127 22 22 GLU C C 174.354 0.3 1 128 22 22 GLU CA C 52.495 0.3 1 129 22 22 GLU CB C 34.397 0.3 1 130 22 22 GLU CG C 35.564 0.3 1 131 22 22 GLU CD C 182.579 0.3 1 132 22 22 GLU N N 123.795 0.3 1 133 23 23 ASP C C 173.432 0.3 1 134 23 23 ASP CA C 53.757 0.3 1 135 23 23 ASP CB C 36.174 0.3 1 136 23 23 ASP CG C 179.792 0.3 1 137 23 23 ASP N N 123.983 0.3 1 138 24 24 VAL C C 173.837 0.3 1 139 24 24 VAL CA C 59.481 0.3 1 140 24 24 VAL CB C 31.889 0.3 1 141 24 24 VAL CG1 C 21.226 0.3 1 142 24 24 VAL CG2 C 20.032 0.3 1 143 24 24 VAL N N 123.745 0.3 1 144 25 25 GLY C C 172.426 0.3 1 145 25 25 GLY CA C 44.905 0.3 1 146 25 25 GLY N N 113.179 0.3 1 147 26 26 SER C C 172.492 0.3 1 148 26 26 SER CA C 58.520 0.3 1 149 26 26 SER CB C 59.798 0.3 1 150 26 26 SER N N 107.839 0.3 1 151 27 27 ASN C C 171.222 0.3 1 152 27 27 ASN CA C 52.820 0.3 1 153 27 27 ASN CB C 39.261 0.3 1 154 27 27 ASN N N 117.699 0.3 1 155 28 28 LYS C C 175.283 0.3 1 156 28 28 LYS CA C 53.355 0.3 1 157 28 28 LYS CB C 34.180 0.3 1 158 28 28 LYS CG C 24.508 0.3 1 159 28 28 LYS CD C 28.741 0.3 1 160 28 28 LYS CE C 40.856 0.3 1 161 28 28 LYS N N 123.135 0.3 1 162 29 29 GLY C C 171.295 0.3 1 163 29 29 GLY CA C 46.907 0.3 1 164 29 29 GLY N N 118.521 0.3 1 165 30 30 ALA C C 174.065 0.3 1 166 30 30 ALA CA C 48.916 0.3 1 167 30 30 ALA CB C 21.409 0.3 1 168 30 30 ALA N N 120.816 0.3 1 169 31 31 ILE C C 173.153 0.3 1 170 31 31 ILE CA C 59.110 0.3 1 171 31 31 ILE CB C 39.911 0.3 1 172 31 31 ILE CG1 C 26.221 0.3 1 173 31 31 ILE CG2 C 16.040 0.3 1 174 31 31 ILE CD1 C 12.558 0.3 1 175 31 31 ILE N N 120.836 0.3 1 176 32 32 ILE C C 173.892 0.3 1 177 32 32 ILE CA C 57.686 0.3 1 178 32 32 ILE CB C 39.951 0.3 1 179 32 32 ILE CG1 C 26.328 0.3 1 180 32 32 ILE CG2 C 15.128 0.3 1 181 32 32 ILE CD1 C 13.216 0.3 1 182 32 32 ILE N N 128.018 0.3 1 183 33 33 GLY C C 174.023 0.3 1 184 33 33 GLY CA C 47.092 0.3 1 185 33 33 GLY N N 116.259 0.3 1 186 34 34 LEU C C 173.645 0.3 1 187 34 34 LEU CA C 53.305 0.3 1 188 34 34 LEU CB C 41.404 0.3 1 189 34 34 LEU CG C 28.188 0.3 1 190 34 34 LEU CD1 C 26.560 0.3 1 191 34 34 LEU CD2 C 21.631 0.3 1 192 34 34 LEU N N 126.664 0.3 1 193 35 35 MET C C 172.317 0.3 1 194 35 35 MET CA C 52.257 0.3 1 195 35 35 MET CB C 38.458 0.3 1 196 35 35 MET CG C 29.772 0.3 1 197 35 35 MET CE C 15.336 0.3 1 198 35 35 MET N N 123.314 0.3 1 199 36 36 VAL C C 174.563 0.3 1 200 36 36 VAL CA C 57.899 0.3 1 201 36 36 VAL CB C 34.644 0.3 1 202 36 36 VAL CG1 C 18.442 0.3 1 203 36 36 VAL CG2 C 18.406 0.3 1 204 36 36 VAL N N 122.179 0.3 1 205 37 37 GLY C C 169.827 0.3 1 206 37 37 GLY CA C 47.496 0.3 1 207 37 37 GLY N N 116.015 0.3 1 208 38 38 GLY C C 170.984 0.3 1 209 38 38 GLY CA C 42.758 0.3 1 210 38 38 GLY N N 104.439 0.3 1 211 39 39 VAL C C 169.678 0.3 1 212 39 39 VAL CA C 59.191 0.3 1 213 39 39 VAL CB C 34.671 0.3 1 214 39 39 VAL CG1 C 19.510 0.3 1 215 39 39 VAL CG2 C 18.567 0.3 1 216 39 39 VAL N N 125.820 0.3 1 217 40 40 VAL C C 169.303 0.3 1 218 40 40 VAL CA C 59.106 0.3 1 219 40 40 VAL CB C 32.860 0.3 1 220 40 40 VAL CG1 C 21.060 0.3 1 221 40 40 VAL CG2 C 20.231 0.3 1 222 40 40 VAL N N 127.431 0.3 1 223 41 41 ILE C C 174.976 0.3 1 224 41 41 ILE CA C 56.448 0.3 1 225 41 41 ILE CB C 39.396 0.3 1 226 41 41 ILE CG1 C 25.583 0.3 1 227 41 41 ILE CG2 C 17.565 0.3 1 228 41 41 ILE CD1 C 13.642 0.3 1 229 41 41 ILE N N 124.033 0.3 1 230 42 42 ALA C C 180.576 0.3 1 231 42 42 ALA CA C 51.551 0.3 1 232 42 42 ALA CB C 19.201 0.3 1 233 42 42 ALA N N 134.400 0.3 1 stop_ save_