data_30121 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Atomic Resolution Structure of Monomorphic AB42 Amyloid Fibrils ; _BMRB_accession_number 30121 _BMRB_flat_file_name bmr30121.str _Entry_type original _Submission_date 2016-06-20 _Accession_date 2016-06-20 _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 Colvin M. T. . 2 Silvers R. . . 3 'Zhe Ni' Q. . . 4 Can T. V. . 5 Sergeyev I. . . 6 Rosay M. . . 7 Donovan K. J. . 8 Michael B. . . 9 Wall J. . . 10 Linse S. . . 11 Griffin R. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 123 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-11 original BMRB . stop_ _Original_release_date 2016-07-11 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Atomic Resolution Structure of Monomorphic AB42 Amyloid Fibrils. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27355699 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Colvin M. T. . 2 Silvers R. . . 3 Ni Q. Z. . 4 Can T. V. . 5 Sergeyev I. V. . 6 Rosay M. . . 7 Donovan K. J. . 8 Michael B. . . 9 Wall J. S. . 10 Linse S. . . 11 Griffin R. G. . 12 Colvin M. T. . 13 Silvers R. . . 14 Frohm B. . . 15 Su Y. . . 16 Linse S. . . 17 Griffin R. G. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume . _Journal_issue . _Journal_ASTM JACSAT _Journal_ISSN 1520-5126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2016 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; High resolution structural characterization of AB42 amyloid fibrils by magic angle spinning NMR. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26001057 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Colvin Michael T. . 2 Silvers Robert . . 3 Frohm Birgitta . . 4 Su Yongchao . . 5 Linse Sara . . 6 Griffin Robert G. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 137 _Journal_issue . _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 7509 _Page_last 7518 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Beta-amyloid protein 42' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_1, 3' $entity_1 'entity_1, 4' $entity_1 'entity_1, 5' $entity_1 'entity_1, 6' $entity_1 'entity_1, 7' $entity_1 'entity_1, 8' $entity_1 'entity_1, 9' $entity_1 'entity_1, 10' $entity_1 'entity_1, 11' $entity_1 'entity_1, 12' $entity_1 'entity_1, 13' $entity_1 'entity_1, 14' $entity_1 'entity_1, 15' $entity_1 'entity_1, 16' $entity_1 'entity_1, 17' $entity_1 'entity_1, 18' $entity_1 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 4520.087 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _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' 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Saveframe_category sample _Sample_type solid _Details '1 mg/uL [U-100% 13C; U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 g/L '[U-100% 13C; U-100% 15N]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solid _Details '1 mg/uL [U-30% 13C; U-30% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 g/L '[U-30% 13C; U-30% 15N]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solid _Details '1 mg/uL [1,6-13C-glucose, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 g/L '[1,6-13C-glucose, U-100% 15N]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solid _Details '1 mg/uL [2-13C-glycerol, U-100% 15N] AB42-M01-42, 20 mM sodium phosphate, 0.2 mM EDTA, 0.02 % sodium azide, 100% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 g/L '[2-13C-glycerol, U-100% 15N]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model RUBEN750 _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_PAR_5_ms_mixing_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 5 ms mixing' _Sample_label $sample_3 save_ save_PAR_10_ms_mixing_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 10 ms mixing' _Sample_label $sample_3 save_ save_PAR_20_ms_mixing_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 20 ms mixing' _Sample_label $sample_3 save_ save_PAIN_30_ms_mixing_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAIN 30 ms mixing' _Sample_label $sample_3 save_ save_DARR_25_ms_mixing_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 25 ms mixing' _Sample_label $sample_3 save_ save_DARR_100_ms_mixing_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 100 ms mixing' _Sample_label $sample_4 save_ save_ZF-TEDOR_6.4_ms_mixing_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'ZF-TEDOR 6.4 ms mixing' _Sample_label $sample_5 save_ save_FS-REDOR_8 _Saveframe_category NMR_applied_experiment _Experiment_name FS-REDOR _Sample_label $sample_4 save_ save_FS-REDOR_9 _Saveframe_category NMR_applied_experiment _Experiment_name FS-REDOR _Sample_label $sample_3 save_ save_PAR_20_ms_mixing_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'PAR 20 ms mixing' _Sample_label $sample_4 save_ save_DARR_400_ms_mixing_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 400 ms mixing' _Sample_label $sample_6 save_ save_DARR_100_ms_mixing_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'DARR 100 ms mixing' _Sample_label $sample_5 save_ save_ZF-TEDOR_12_ms_mixing_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'ZF-TEDOR 12 ms mixing' _Sample_label $sample_5 save_ save_3D_CONCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CONCA' _Sample_label $sample_3 save_ save_3D_NCOCX_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_3 save_ save_3D_NCACX_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _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' 1 . mM pH 8.0 . pH pressure 1 . atm temperature 277 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift referencing was done on Adamantane according to Morcombe at. al. (C.R. Morcombe, K.W. Zilm / Journal of Magnetic Resonance 162 (2003) 479-486) ; 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 0.000 internal indirect . . . 0.25144953 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 $software_4 stop_ loop_ _Experiment_label 'PAR 5 ms mixing' 'PAR 10 ms mixing' 'PAR 20 ms mixing' 'PAIN 30 ms mixing' 'DARR 25 ms mixing' 'DARR 100 ms mixing' 'ZF-TEDOR 6.4 ms mixing' 'DARR 400 ms mixing' 'ZF-TEDOR 12 ms mixing' '3D CONCA' '3D NCOCX' '3D NCACX' stop_ loop_ _Sample_label $sample_3 $sample_4 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 15 15 GLN C C 173.126 0.062 . 2 15 15 GLN CA C 53.478 0.073 . 3 15 15 GLN CB C 35.235 0.071 . 4 15 15 GLN CG C 34.215 0.095 . 5 15 15 GLN CD C 178.727 0.087 . 6 15 15 GLN NE2 N 110.859 0.000 . 7 16 16 LYS C C 171.806 0.093 . 8 16 16 LYS CA C 54.451 0.091 . 9 16 16 LYS CB C 36.701 0.180 . 10 16 16 LYS CG C 25.686 0.186 . 11 16 16 LYS CD C 30.274 0.135 . 12 16 16 LYS N N 124.543 0.000 . 13 17 17 LEU C C 174.433 0.076 . 14 17 17 LEU CA C 54.187 0.072 . 15 17 17 LEU CB C 44.749 0.064 . 16 17 17 LEU CG C 28.690 0.056 . 17 17 17 LEU CD1 C 22.396 0.070 . 18 17 17 LEU CD2 C 25.433 0.060 . 19 17 17 LEU N N 132.095 0.157 . 20 18 18 VAL C C 173.687 0.081 . 21 18 18 VAL CA C 58.859 0.091 . 22 18 18 VAL CB C 35.216 0.193 . 23 18 18 VAL CG1 C 20.309 0.064 . 24 18 18 VAL N N 125.254 0.106 . 25 19 19 PHE C C 174.335 0.087 . 26 19 19 PHE CA C 59.850 0.107 . 27 19 19 PHE CB C 40.720 0.150 . 28 19 19 PHE CG C 138.325 0.186 . 29 19 19 PHE CD1 C 130.449 0.098 . 30 19 19 PHE CE1 C 129.617 0.073 . 31 19 19 PHE CZ C 128.134 0.064 . 32 19 19 PHE N N 130.345 0.042 . 33 20 20 PHE C C 174.282 0.075 . 34 20 20 PHE CA C 56.321 0.081 . 35 20 20 PHE CB C 38.495 0.156 . 36 20 20 PHE CG C 140.987 0.192 . 37 20 20 PHE CD1 C 130.499 0.086 . 38 20 20 PHE CE1 C 129.802 0.098 . 39 20 20 PHE CZ C 126.956 0.158 . 40 20 20 PHE N N 117.176 0.082 . 41 21 21 ALA C C 176.622 0.088 . 42 21 21 ALA CA C 52.260 0.112 . 43 21 21 ALA CB C 20.178 0.091 . 44 21 21 ALA N N 123.468 0.047 . 45 22 22 GLU C C 175.325 0.062 . 46 22 22 GLU CA C 54.036 0.093 . 47 22 22 GLU CB C 32.921 0.153 . 48 22 22 GLU CG C 35.948 0.204 . 49 22 22 GLU CD C 183.776 0.133 . 50 22 22 GLU N N 118.539 0.030 . 51 23 23 ASP C C 175.282 0.085 . 52 23 23 ASP CA C 55.424 0.099 . 53 23 23 ASP CB C 41.059 0.143 . 54 23 23 ASP CG C 179.940 0.107 . 55 23 23 ASP N N 121.834 0.202 . 56 24 24 VAL C C 176.766 0.081 . 57 24 24 VAL CA C 58.860 0.151 . 58 24 24 VAL CB C 35.305 0.075 . 59 24 24 VAL CG1 C 20.353 0.092 . 60 24 24 VAL CG2 C 22.549 0.141 . 61 24 24 VAL N N 117.978 0.072 . 62 25 25 GLY C C 173.712 0.067 . 63 25 25 GLY CA C 47.768 0.132 . 64 25 25 GLY N N 117.205 0.067 . 65 26 26 SER C C 172.409 0.091 . 66 26 26 SER CA C 55.939 0.070 . 67 26 26 SER CB C 65.331 0.033 . 68 26 26 SER N N 113.300 0.102 . 69 27 27 ASN C C 173.725 0.073 . 70 27 27 ASN CA C 52.758 0.090 . 71 27 27 ASN CB C 42.701 0.075 . 72 27 27 ASN N N 118.549 0.077 . 73 28 28 LYS C C 175.183 0.074 . 74 28 28 LYS CA C 54.717 0.113 . 75 28 28 LYS CB C 35.042 0.084 . 76 28 28 LYS CG C 25.977 0.064 . 77 28 28 LYS CD C 29.810 0.070 . 78 28 28 LYS CE C 42.007 0.087 . 79 28 28 LYS N N 130.235 0.139 . 80 28 28 LYS NZ N 33.326 0.089 . 81 29 29 GLY C C 171.050 0.055 . 82 29 29 GLY CA C 48.091 0.070 . 83 29 29 GLY N N 112.477 0.130 . 84 30 30 ALA C C 175.667 0.145 . 85 30 30 ALA CA C 50.342 0.109 . 86 30 30 ALA CB C 21.254 0.153 . 87 30 30 ALA N N 125.078 0.117 . 88 31 31 ILE C C 173.401 0.097 . 89 31 31 ILE CA C 59.321 0.100 . 90 31 31 ILE CB C 44.004 0.060 . 91 31 31 ILE CG1 C 27.332 0.050 . 92 31 31 ILE CG2 C 18.599 0.094 . 93 31 31 ILE CD1 C 14.004 0.073 . 94 31 31 ILE N N 121.069 0.087 . 95 32 32 ILE C C 174.110 0.088 . 96 32 32 ILE CA C 59.636 0.086 . 97 32 32 ILE CB C 40.957 0.098 . 98 32 32 ILE CG1 C 27.272 0.076 . 99 32 32 ILE CG2 C 18.602 0.068 . 100 32 32 ILE CD1 C 14.096 0.063 . 101 32 32 ILE N N 125.711 0.076 . 102 33 33 GLY C C 172.132 0.135 . 103 33 33 GLY CA C 45.437 0.082 . 104 33 33 GLY N N 110.799 0.100 . 105 34 34 LEU C C 178.208 0.168 . 106 34 34 LEU CA C 56.656 0.073 . 107 34 34 LEU CB C 41.688 0.103 . 108 34 34 LEU CG C 27.067 0.084 . 109 34 34 LEU CD1 C 20.968 0.061 . 110 34 34 LEU CD2 C 25.971 0.065 . 111 34 34 LEU N N 110.722 0.110 . 112 35 35 MET C C 172.996 0.190 . 113 35 35 MET CA C 54.449 0.086 . 114 35 35 MET CB C 36.414 0.106 . 115 35 35 MET CG C 30.550 0.160 . 116 35 35 MET CE C 16.916 0.050 . 117 35 35 MET N N 118.639 0.021 . 118 36 36 VAL C C 174.685 0.098 . 119 36 36 VAL CA C 60.158 0.085 . 120 36 36 VAL CB C 34.455 0.089 . 121 36 36 VAL CG1 C 19.454 0.071 . 122 36 36 VAL CG2 C 21.191 0.066 . 123 36 36 VAL N N 124.553 0.083 . 124 37 37 GLY C C 173.226 0.098 . 125 37 37 GLY CA C 45.103 0.153 . 126 37 37 GLY N N 115.380 0.139 . 127 38 38 GLY C C 170.883 0.000 . 128 38 38 GLY CA C 48.271 0.129 . 129 38 38 GLY N N 110.755 0.003 . 130 39 39 VAL C C 173.647 0.000 . 131 39 39 VAL CA C 61.124 0.053 . 132 39 39 VAL CB C 34.655 0.091 . 133 39 39 VAL CG1 C 20.277 0.033 . 134 39 39 VAL CG2 C 21.032 0.099 . 135 39 39 VAL N N 129.119 0.201 . 136 40 40 VAL C C 173.771 0.065 . 137 40 40 VAL CA C 60.802 0.087 . 138 40 40 VAL CB C 34.601 0.093 . 139 40 40 VAL CG1 C 20.736 0.115 . 140 40 40 VAL CG2 C 20.360 0.061 . 141 40 40 VAL N N 128.176 0.113 . 142 41 41 ILE C C 173.009 0.112 . 143 41 41 ILE CA C 59.593 0.087 . 144 41 41 ILE CB C 39.498 0.061 . 145 41 41 ILE CG1 C 27.435 0.077 . 146 41 41 ILE CG2 C 18.587 0.064 . 147 41 41 ILE CD1 C 14.257 0.094 . 148 41 41 ILE N N 127.510 0.117 . 149 42 42 ALA C C 182.006 0.144 . 150 42 42 ALA CA C 52.502 0.107 . 151 42 42 ALA CB C 20.287 0.090 . 152 42 42 ALA N N 134.098 0.127 . stop_ save_