data_18232 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR assignments for mouse alpha-synuclein fibrils ; _BMRB_accession_number 18232 _BMRB_flat_file_name bmr18232.str _Entry_type original _Submission_date 2012-01-31 _Accession_date 2012-01-31 _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 Lv Guohua . . 2 Kumar Ashutosh . . 3 Giller Karin . . 4 Orcellet Maria . . 5 Riedel Dietmar . . 6 Fernandez Claudio . . 7 Becker Stefan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 213 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-18 update BMRB 'update entry citation' 2012-04-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Comparison of Mouse and Human -Synuclein Amyloid Fibrils by Solid-State NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22516611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lv Guohua . . 2 Kumar Ashutosh . . 3 Giller Karin . . 4 Orcellet Maria L. . 5 Riedel Dietmar . . 6 Fernandez Claudio O. . 7 Becker Stefan . . 8 Lange Adam . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 420 _Journal_issue 1-2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 111 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mouse alpha-synuclein fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mouse alpha-synuclein' $mouse_alpha-synuclein 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_mouse_alpha-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mouse_alpha-synuclein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVTTVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGNIAAATGFVKKDQM GKGEEGYPQEGILEDMPVDP GSEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LEU 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 THR 54 THR 55 VAL 56 ALA 57 GLU 58 LYS 59 THR 60 LYS 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 LYS 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 ASN 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 MET 101 GLY 102 LYS 103 GLY 104 GLU 105 GLU 106 GLY 107 TYR 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 GLY 122 SER 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 19346 aSyn_mouse 100.00 140 100.00 100.00 3.00e-89 BMRB 19347 aSyn_mouse_T53A 100.00 140 99.29 99.29 2.05e-88 BMRB 19348 aSyn_mouse_N87S 99.29 139 99.28 100.00 1.72e-87 BMRB 19349 aSyn_mouse_T53A&N87S 99.29 139 98.56 99.28 1.03e-86 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 100.00 100.00 2.37e-58 DBJ BAE33670 "unnamed protein product [Mus musculus]" 100.00 140 100.00 100.00 3.00e-89 GB AAB20688 "synuclein SYN1 [Rattus sp.]" 100.00 140 99.29 99.29 1.20e-88 GB AAC00521 "alpha-synuclein [Mus musculus]" 100.00 140 99.29 99.29 2.16e-88 GB AAC16026 "synuclein 1 [Rattus norvegicus]" 100.00 140 99.29 99.29 1.20e-88 GB AAD11254 "alpha-synuclein [Mus musculus]" 100.00 140 100.00 100.00 3.00e-89 GB AAD56907 "alpha-synuclein [Mus musculus]" 100.00 140 100.00 100.00 3.00e-89 REF NP_001035916 "alpha-synuclein [Mus musculus]" 100.00 140 100.00 100.00 3.00e-89 REF NP_033247 "alpha-synuclein [Mus musculus]" 100.00 140 100.00 100.00 3.00e-89 REF NP_062042 "alpha-synuclein [Rattus norvegicus]" 100.00 140 99.29 99.29 1.20e-88 REF XP_003503776 "PREDICTED: alpha-synuclein [Cricetulus griseus]" 100.00 140 99.29 100.00 9.13e-89 REF XP_004648456 "PREDICTED: alpha-synuclein isoform X1 [Octodon degus]" 100.00 140 97.14 97.86 4.40e-86 SP O55042 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 100.00 100.00 3.00e-89 SP P37377 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 99.29 1.20e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mouse_alpha-synuclein Mouse 10090 Eukaryota Metazoa Mus musculus 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 $mouse_alpha-synuclein 'recombinant technology' . Escherichia coli . 'PT-7-7-mouse alpha-synuclein' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mouse_alpha-synuclein 10 mg '[U-100% 13C; U-100% 15N]' TRIS 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mouse_alpha-synuclein 10 mg '[2-Glucose 13C; U-100% 15N]' TRIS 25 mM 'natural abundance' DSS 0.1-0.5 mg 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mouse_alpha-synuclein 10 mg '[1-Glucose 13C; U-100% 15N]' TRIS 25 mM 'natural abundance' DSS 0.1-0.5 mg 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mouse_alpha-synuclein 10 mg 'mixed 1:1 13C:15N' TRIS 25 mM 'natural abundance' DSS 0.1-0.5 mg 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_PDSD_20_ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD 20 ms' _Sample_label $sample_1 save_ save_2D_PDSD_150_ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD 150 ms' _Sample_label $sample_1 save_ save_2D_DREAM_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DREAM' _Sample_label $sample_1 save_ save_2D_NCACX_PDSD_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX PDSD' _Sample_label $sample_1 save_ save_2D_NCOCX_PDSD_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX PDSD' _Sample_label $sample_1 save_ save_3D_NCACX_PDSD_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX PDSD' _Sample_label $sample_1 save_ save_3D_NCOCX_PDSD_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX PDSD' _Sample_label $sample_1 save_ save_2D_NCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NHHC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NHHC' _Sample_label $sample_1 save_ save_2D_PDSD_500_ms_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD 500 ms' _Sample_label $sample_2 save_ save_2D_PDSD_700_ms_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD 700 ms' _Sample_label $sample_2 save_ save_2D_NCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_2 save_ save_2D_NCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_2 save_ save_2D_NHHC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NHHC' _Sample_label $sample_2 save_ save_2D_PDSD_400_ms_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD 400 ms' _Sample_label $sample_3 save_ save_2D_NCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_3 save_ save_2D_NCO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_3 save_ save_2D_NHHC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NHHC' _Sample_label $sample_4 save_ save_2D_DQ-SQ_SPC5_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQ-SQ SPC5' _Sample_label $sample_1 save_ save_2D_NCACX_DARR_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX DARR' _Sample_label $sample_1 save_ save_2D_NCOCX_DARR_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX DARR' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH temperature 278 . 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 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ save_chemical_shift_reference_2 _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 Adamantane C 13 'methylene carbons' ppm 31.47 external direct . . . 1.0 Adamantane N 15 'methylene carbons' ppm 31.47 external indirect . . . 0.402979946 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 PDSD 20 ms' '2D PDSD 150 ms' '2D DREAM' '2D NCACX PDSD' '2D NCOCX PDSD' '3D NCACX PDSD' '3D NCOCX PDSD' '2D NCA' '2D NHHC' '2D PDSD 500 ms' '2D PDSD 700 ms' '2D NCO' '2D PDSD 400 ms' '2D DQ-SQ SPC5' '2D NCACX DARR' '2D NCOCX DARR' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'mouse alpha-synuclein' _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 41 41 GLY C C 174.7 0.1 1 2 41 41 GLY CA C 47.9 0.1 1 3 41 41 GLY N N 119 0.1 1 4 42 42 SER C C 171.5 0.1 1 5 42 42 SER CA C 58.7 0.1 1 6 42 42 SER CB C 67.6 0.1 1 7 42 42 SER N N 112.2 0.1 1 8 43 43 LYS C C 175.7 0.1 1 9 43 43 LYS CA C 54.6 0.1 1 10 43 43 LYS CB C 35.8 0.1 1 11 43 43 LYS CG C 25.6 0.1 1 12 43 43 LYS CD C 30.2 0.1 1 13 43 43 LYS CE C 42.1 0.1 1 14 43 43 LYS N N 122.3 0.1 1 15 44 44 THR C C 175.2 0.1 1 16 44 44 THR CA C 59.5 0.1 1 17 44 44 THR CB C 71.4 0.1 1 18 44 44 THR CG2 C 22.4 0.1 1 19 44 44 THR N N 113.4 0.1 1 20 45 45 LYS C C 173.5 0.1 1 21 45 45 LYS CA C 56.2 0.1 1 22 45 45 LYS CB C 36.8 0.1 1 23 45 45 LYS CG C 26.8 0.1 1 24 45 45 LYS CE C 42.2 0.1 1 25 45 45 LYS N N 123.3 0.1 1 26 46 46 GLU C C 174.6 0.1 1 27 46 46 GLU CA C 53.9 0.1 1 28 46 46 GLU CB C 32.9 0.1 1 29 46 46 GLU CG C 35.6 0.1 1 30 46 46 GLU CD C 183.1 0.1 1 31 46 46 GLU N N 126.5 0.1 1 32 47 47 GLY C C 172.6 0.1 1 33 47 47 GLY CA C 48.4 0.1 1 34 47 47 GLY N N 115.1 0.1 1 35 48 48 VAL C C 174.1 0.1 1 36 48 48 VAL CA C 59.8 0.1 1 37 48 48 VAL CB C 37.7 0.1 1 38 48 48 VAL CG1 C 21.2 0.1 2 39 48 48 VAL CG2 C 24.2 0.1 2 40 48 48 VAL N N 119.2 0.1 1 41 49 49 VAL C C 174.6 0.1 1 42 49 49 VAL CA C 60.8 0.1 1 43 49 49 VAL CB C 34.6 0.1 1 44 49 49 VAL CG2 C 23.1 0.1 2 45 49 49 VAL N N 126.3 0.1 1 46 51 51 GLY C C 174.9 0.1 1 47 51 51 GLY CA C 48.6 0.1 1 48 52 52 VAL C C 175.3 0.1 1 49 52 52 VAL CA C 61.1 0.1 1 50 52 52 VAL CB C 33.5 0.1 1 51 52 52 VAL CG2 C 20.7 0.1 2 52 52 52 VAL N N 124.7 0.1 1 53 53 53 THR C C 173.1 0.1 1 54 53 53 THR CA C 61.6 0.1 1 55 53 53 THR CB C 70.4 0.1 1 56 53 53 THR CG2 C 21.2 0.1 1 57 53 53 THR N N 127.8 0.1 1 58 54 54 THR C C 172.7 0.1 1 59 54 54 THR CA C 61.9 0.1 1 60 54 54 THR CB C 70.4 0.1 1 61 54 54 THR CG2 C 21.2 0.1 1 62 54 54 THR N N 127.9 0.1 1 63 55 55 VAL C C 174.2 0.1 1 64 55 55 VAL CA C 61 0.1 1 65 55 55 VAL CB C 35.7 0.1 1 66 55 55 VAL CG2 C 21.2 0.1 2 67 55 55 VAL N N 127.5 0.1 1 68 56 56 ALA C C 175.3 0.1 1 69 56 56 ALA CA C 50.5 0.1 1 70 56 56 ALA CB C 22.3 0.1 1 71 56 56 ALA N N 131.6 0.1 1 72 57 57 GLU C C 175.9 0.1 1 73 57 57 GLU CA C 53.7 0.1 1 74 57 57 GLU CB C 33.6 0.1 1 75 57 57 GLU CG C 35.7 0.1 1 76 57 57 GLU CD C 183.3 0.1 1 77 57 57 GLU N N 122.5 0.1 1 78 58 58 LYS C C 175 0.1 1 79 58 58 LYS CA C 57.9 0.1 1 80 58 58 LYS CB C 30.1 0.1 1 81 58 58 LYS CG C 27.6 0.1 1 82 58 58 LYS CD C 31.9 0.1 1 83 58 58 LYS CE C 42.5 0.1 1 84 58 58 LYS N N 118.1 0.1 1 85 58 58 LYS NZ N 34.1 0.1 1 86 59 59 THR C C 175 0.1 1 87 59 59 THR CA C 61.1 0.1 1 88 59 59 THR CB C 69.8 0.1 1 89 59 59 THR CG2 C 24.2 0.1 1 90 59 59 THR N N 106.5 0.1 1 91 60 60 LYS C C 175.3 0.1 1 92 60 60 LYS CA C 56.1 0.1 1 93 60 60 LYS CB C 36.3 0.1 1 94 60 60 LYS CG C 26.1 0.1 1 95 60 60 LYS CD C 30.1 0.1 1 96 60 60 LYS CE C 42.3 0.1 1 97 60 60 LYS N N 122.1 0.1 1 98 60 60 LYS NZ N 29.9 0.1 1 99 61 61 GLU C C 174.3 0.1 1 100 61 61 GLU CA C 55 0.1 1 101 61 61 GLU CB C 33.7 0.1 1 102 61 61 GLU N N 128.4 0.1 1 103 62 62 GLN C C 174 0.1 1 104 62 62 GLN CA C 54.7 0.1 1 105 62 62 GLN CB C 32.5 0.1 1 106 62 62 GLN CG C 34.2 0.1 1 107 62 62 GLN CD C 179.9 0.1 1 108 62 62 GLN N N 130 0.1 1 109 62 62 GLN NE2 N 111.9 0.1 1 110 63 63 VAL C C 175 0.1 1 111 63 63 VAL CA C 61 0.1 1 112 63 63 VAL CB C 36.3 0.1 1 113 63 63 VAL CG1 C 22.2 0.1 2 114 63 63 VAL CG2 C 21 0.1 2 115 63 63 VAL N N 124.9 0.1 1 116 64 64 THR C C 172.7 0.1 1 117 64 64 THR CA C 62.4 0.1 1 118 64 64 THR CB C 69.8 0.1 1 119 64 64 THR CG2 C 21.5 0.1 1 120 64 64 THR N N 126.9 0.1 1 121 65 65 ASN C C 172.7 0.1 1 122 65 65 ASN CA C 51.7 0.1 1 123 65 65 ASN CB C 43.2 0.1 1 124 65 65 ASN CG C 175 0.1 1 125 65 65 ASN N N 125.1 0.1 1 126 65 65 ASN ND2 N 115.2 0.1 1 127 66 66 VAL C C 178.5 0.1 1 128 66 66 VAL CA C 60.7 0.1 1 129 66 66 VAL CB C 33.7 0.1 1 130 66 66 VAL CG1 C 21.1 0.1 2 131 66 66 VAL CG2 C 19.9 0.1 2 132 66 66 VAL N N 127.2 0.1 1 133 67 67 GLY C C 172.8 0.1 1 134 67 67 GLY CA C 46.7 0.1 1 135 67 67 GLY N N 111.2 0.1 1 136 68 68 GLY C C 172.2 0.1 1 137 68 68 GLY CA C 43.3 0.1 1 138 68 68 GLY N N 103.4 0.1 1 139 69 69 ALA C C 175.3 0.1 1 140 69 69 ALA CA C 50.4 0.1 1 141 69 69 ALA CB C 23.4 0.1 1 142 69 69 ALA N N 126.9 0.1 1 143 70 70 VAL C C 174.4 0.1 1 144 70 70 VAL CA C 60.3 0.1 1 145 70 70 VAL CB C 36.1 0.1 1 146 70 70 VAL CG2 C 21.9 0.1 2 147 70 70 VAL N N 120.8 0.1 1 148 71 71 VAL C C 176.5 0.1 1 149 71 71 VAL CA C 60.8 0.1 1 150 71 71 VAL CB C 35.3 0.1 1 151 71 71 VAL CG1 C 20.7 0.1 2 152 71 71 VAL CG2 C 21.7 0.1 2 153 71 71 VAL N N 127.3 0.1 1 154 72 72 THR C C 175.9 0.1 1 155 72 72 THR CA C 60.3 0.1 1 156 72 72 THR CB C 69.4 0.1 1 157 72 72 THR CG2 C 21.7 0.1 1 158 72 72 THR N N 114.7 0.1 1 159 73 73 GLY C C 173.7 0.1 1 160 73 73 GLY CA C 44.3 0.1 1 161 73 73 GLY N N 110.6 0.1 1 162 74 74 VAL C C 175.3 0.1 1 163 74 74 VAL CA C 61.5 0.1 1 164 74 74 VAL CB C 35 0.1 1 165 74 74 VAL CG1 C 19.2 0.1 2 166 74 74 VAL CG2 C 21.3 0.1 2 167 74 74 VAL N N 124.9 0.1 1 168 75 75 THR C C 172 0.1 1 169 75 75 THR CA C 61.7 0.1 1 170 75 75 THR CB C 70.1 0.1 1 171 75 75 THR CG2 C 21.1 0.1 1 172 75 75 THR N N 127.9 0.1 1 173 76 76 ALA C C 174.1 0.1 1 174 76 76 ALA CA C 49.6 0.1 1 175 76 76 ALA CB C 21.2 0.1 1 176 76 76 ALA N N 130.5 0.1 1 177 77 77 VAL C C 172.7 0.1 1 178 77 77 VAL CA C 60.6 0.1 1 179 77 77 VAL CB C 35.8 0.1 1 180 77 77 VAL CG1 C 21.5 0.1 2 181 77 77 VAL CG2 C 20.3 0.1 2 182 77 77 VAL N N 124.1 0.1 1 183 78 78 ALA C C 176.2 0.1 1 184 78 78 ALA CA C 49.8 0.1 1 185 78 78 ALA CB C 24.7 0.1 1 186 78 78 ALA N N 130.5 0.1 1 187 79 79 GLN C C 176.4 0.1 1 188 79 79 GLN CA C 52.4 0.1 1 189 79 79 GLN CB C 32.6 0.1 1 190 79 79 GLN CG C 32.9 0.1 1 191 79 79 GLN CD C 177.7 0.1 1 192 79 79 GLN N N 120.6 0.1 1 193 79 79 GLN NE2 N 111.2 0.1 1 194 80 80 LYS C C 176.2 0.1 1 195 80 80 LYS CA C 60.5 0.1 1 196 80 80 LYS CB C 31.4 0.1 1 197 80 80 LYS CG C 27.3 0.1 1 198 80 80 LYS CD C 29.2 0.1 1 199 80 80 LYS CE C 42.1 0.1 1 200 80 80 LYS N N 123.8 0.1 1 201 80 80 LYS NZ N 33.2 0.1 1 202 81 81 THR C C 173.6 0.1 1 203 81 81 THR CA C 61.8 0.1 1 204 81 81 THR CB C 72 0.1 1 205 81 81 THR CG2 C 22.7 0.1 1 206 81 81 THR N N 115 0.1 1 207 82 82 VAL C C 174.2 0.1 1 208 82 82 VAL CA C 61.1 0.1 1 209 82 82 VAL CB C 34.4 0.1 1 210 82 82 VAL CG1 C 20.1 0.1 2 211 82 82 VAL CG2 C 20.5 0.1 2 212 82 82 VAL N N 126.3 0.1 1 213 83 83 GLU C C 173 0.1 1 214 83 83 GLU CA C 54.9 0.1 1 215 83 83 GLU CB C 29.5 0.1 1 216 83 83 GLU CG C 34.9 0.1 1 217 83 83 GLU CD C 183.9 0.1 1 218 83 83 GLU N N 123.4 0.1 1 219 84 84 GLY C C 174.1 0.1 1 220 84 84 GLY CA C 44.8 0.1 1 221 84 84 GLY N N 106.7 0.1 1 222 85 85 ALA C C 177.8 0.1 1 223 85 85 ALA CA C 50.3 0.1 1 224 85 85 ALA CB C 21.9 0.1 1 225 85 85 ALA N N 126.6 0.1 1 226 86 86 GLY C C 174.7 0.1 1 227 86 86 GLY CA C 47.4 0.1 1 228 86 86 GLY N N 110.3 0.1 1 229 87 87 ASN C C 175.9 0.1 1 230 87 87 ASN CA C 53.6 0.1 1 231 87 87 ASN CB C 39.9 0.1 1 232 87 87 ASN CG C 172.9 0.1 1 233 87 87 ASN N N 117.8 0.1 1 234 87 87 ASN ND2 N 116.6 0.1 1 235 88 88 ILE C C 175.6 0.1 1 236 88 88 ILE CA C 60.5 0.1 1 237 88 88 ILE CB C 39.7 0.1 1 238 88 88 ILE CG1 C 27.3 0.1 1 239 88 88 ILE CG2 C 17.7 0.1 1 240 88 88 ILE CD1 C 13.4 0.1 1 241 88 88 ILE N N 122.4 0.1 1 242 89 89 ALA C C 176.6 0.1 1 243 89 89 ALA CA C 54.9 0.1 1 244 89 89 ALA CB C 19.3 0.1 1 245 89 89 ALA N N 129.5 0.1 1 246 90 90 ALA C C 174.6 0.1 1 247 90 90 ALA CA C 51.4 0.1 1 248 90 90 ALA CB C 21.2 0.1 1 249 90 90 ALA N N 123.2 0.1 1 250 91 91 ALA C C 175.5 0.1 1 251 91 91 ALA CA C 49.6 0.1 1 252 91 91 ALA CB C 21.9 0.1 1 253 91 91 ALA N N 127.8 0.1 1 254 92 92 THR C C 174.6 0.1 1 255 92 92 THR CA C 60.9 0.1 1 256 92 92 THR CB C 70.2 0.1 1 257 92 92 THR CG2 C 21.8 0.1 1 258 92 92 THR N N 125.2 0.1 1 259 93 93 GLY C C 170.4 0.1 1 260 93 93 GLY CA C 47.7 0.1 1 261 93 93 GLY N N 115.3 0.1 1 262 94 94 PHE CA C 55.9 0.1 1 263 94 94 PHE CB C 45.1 0.1 1 264 94 94 PHE CG C 136.4 0.1 1 265 94 94 PHE CD1 C 132.1 0.1 3 266 94 94 PHE CD2 C 132.1 0.1 3 267 94 94 PHE CE1 C 130.9 0.1 3 268 94 94 PHE CE2 C 130.9 0.1 3 269 94 94 PHE N N 125.9 0.1 1 270 95 95 VAL CA C 60.5 0.1 1 271 95 95 VAL CB C 35.9 0.1 1 272 95 95 VAL CG2 C 22.4 0.1 2 273 95 95 VAL N N 128.5 0.1 1 stop_ save_