data_16939 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; WT alpha-synuclein fibrils ; _BMRB_accession_number 16939 _BMRB_flat_file_name bmr16939.str _Entry_type original _Submission_date 2010-05-19 _Accession_date 2010-05-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments of the WT alpha-synuclein fibrils' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Comellas Gemma . . 2 Kloepper Kathryn D. . 3 Nieuwkoop Andrew J. . 4 Lemkau Luisel R. . 5 Ladror Daniel . . 6 Ebisu Reika . . 7 Woods Wendy S. . 8 Lipton Andrew S. . 9 George Julia M. . 10 Rienstra Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 246 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-15 update author 'update chemical shifts' 2011-09-15 update author 'update entry citation' 2011-09-06 update author 'update entry citation' 2011-07-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17648 'A30P alpha-synuclein fibrils' 17649 'A53T alpha-synuclein fibrils' 17654 'E46K alpha-synuclein fibrils' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structured Regions of alpha-Synuclein Fibrils Include the Early-Onset Parkinson's Disease Mutation Sites.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21718702 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Comellas Gemma . . 2 Lemkau Luisel R. . 3 Nieuwkoop Andrew J. . 4 Kloepper Kathryn D. . 5 Ladror Daniel T. . 6 Ebisu Reika . . 7 Woods Wendy S. . 8 Lipton Andrew S. . 9 George Julia M. . 10 Rienstra Chad M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 411 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 881 _Page_last 895 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha-synuclein fibrils' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha synuclein protein' $WT_alpha-synuclein_fibrils stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component - 'alpha synuclein protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WT_alpha-synuclein_fibrils _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WT_alpha-synuclein_fibrils _Molecular_mass . _Mol_thiol_state 'not present' _Details '14 kDa' ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGKSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LYS 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 ALA 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 SER 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 LEU 101 GLY 102 LYS 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 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 ASP 122 ASN 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 2015-10-07 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 16300 alpha-synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 16302 alpha-synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 16342 human_a-synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 16543 "monomer alpha-synuclein" 100.00 140 99.29 99.29 2.02e-88 BMRB 16546 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.18e-87 BMRB 16547 E46K_alpha-synuclein 100.00 140 98.57 99.29 8.90e-88 BMRB 16548 A53T_alpha-synuclein 100.00 140 98.57 98.57 7.32e-88 BMRB 16904 alpha-synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 17214 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.18e-87 BMRB 17498 alpha-synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 17648 A30P_alpha-synuclein 100.00 140 99.29 99.29 1.49e-88 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 99.29 99.29 8.15e-89 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 99.29 100.00 7.55e-89 BMRB 17665 aSyn 100.00 150 99.29 99.29 7.50e-88 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 100.00 100.00 1.79e-89 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 99.29 99.29 8.15e-89 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 99.29 100.00 7.55e-89 BMRB 18243 alpha-synuclein_fibrils 100.00 140 100.00 100.00 1.79e-89 BMRB 18857 alpha_synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 18860 a-synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 19257 Alpha-synuclein 100.00 140 99.29 99.29 2.02e-88 BMRB 19337 aSyn 100.00 140 99.29 99.29 2.02e-88 BMRB 19338 aSyn_A53T 100.00 140 98.57 98.57 7.32e-88 BMRB 19344 aSyn_S87N 100.00 140 98.57 99.29 7.73e-88 BMRB 19345 aSyn_A53T&S87N 100.00 140 97.86 98.57 3.26e-87 BMRB 19350 acet_aSyn 100.00 140 99.29 99.29 2.02e-88 BMRB 19351 acet_aSyn_A53T 100.00 140 98.57 98.57 7.32e-88 BMRB 25227 aSyn-WT 100.00 140 99.29 99.29 2.02e-88 BMRB 25228 H50Q 100.00 140 98.57 98.57 3.12e-87 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 99.29 99.29 2.02e-88 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 99.29 99.29 2.02e-88 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 99.29 99.29 2.02e-88 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 97.86 97.86 7.56e-87 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 99.29 99.29 2.02e-88 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.14 97.14 2.49e-85 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 98.57 98.57 2.77e-87 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 2.02e-88 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 99.29 99.29 2.02e-88 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 99.29 4.33e-88 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 99.29 2.02e-88 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 99.29 4.78e-88 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 99.29 4.78e-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 $WT_alpha-synuclein_fibrils 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $WT_alpha-synuclein_fibrils 'recombinant technology' . Escherichia coli BL21 DE3 peT28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_U-13C_15N _Saveframe_category sample _Sample_type solid _Details 'wild-type alpha-synuclein fibrils' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WT_alpha-synuclein_fibrils . mM '[U-13C; U-15N]' H2O 100 % 'natural abundance' stop_ save_ save_2-glycerol_sample _Saveframe_category sample _Sample_type solid _Details 'wild-type alpha-synuclein fibrils' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WT_alpha-synuclein_fibrils . mM '[2-glycerol] 13-C, U-15N' H2O 100 % 'natural abundance' stop_ save_ save_1_3-glycerol_sample _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WT_alpha-synuclein_fibrils . mM '[1,3-glycerol] 13C, U-15N' H2O 100 % 'natural abundance' stop_ save_ save_U-13C_15N_doubling_material _Saveframe_category sample _Sample_type solid _Details 'wild-type alpha synuclein fibrils' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WT_alpha-synuclein_fibrils . mM '[U-13C; U-15N]' H2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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 Varian _Model UnityPlus _Field_strength 500 _Details WB save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details NB save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details WB save_ ############################# # NMR applied experiments # ############################# save_NCACX_50_ms_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACX 50 ms DARR' _Sample_label $U-13C_15N save_ save_NCOCX_50_ms_DARR_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCX 50 ms DARR' _Sample_label $U-13C_15N save_ save_NCOCX_250_ms_DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCX 250 ms DARR' _Sample_label $U-13C_15N save_ save_CANcoCX_50_ms_DARR_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'CANcoCX 50 ms DARR' _Sample_label $U-13C_15N save_ save_CONcaCX_10_ms_DARR_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'CONcaCX 10 ms DARR' _Sample_label $U-13C_15N save_ save_NCACX_250_ms_DARR_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACX 250 ms DARR' _Sample_label $2-glycerol_sample save_ save_NCOCX_250_ms_DARR_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCX 250 ms DARR' _Sample_label $2-glycerol_sample save_ save_NCOCX_250_ms_DARR_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCX 250 ms DARR' _Sample_label $1_3-glycerol_sample save_ save_CANCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $2-glycerol_sample save_ save_CANCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $1_3-glycerol_sample save_ save_NCACX_50_ms_DARR_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACX 50 ms DARR' _Sample_label $U-13C_15N_doubling_material save_ save_NCOCX_50_ms_DARR_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCOCX 50 ms DARR' _Sample_label $U-13C_15N_doubling_material save_ save_NCACX_500_ms_DARR_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'NCACX 500 ms DARR' _Sample_label $2-glycerol_sample 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 283 . 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 adamantane C 13 'alkane carbons' ppm 40.48 external direct . 'in a separate rotor' . 1.0 adamantane N 15 'alkane carbons' ppm 40.48 external indirect . 'in a separate rotor' . 0.403 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 'NCACX 50 ms DARR' 'NCOCX 50 ms DARR' 'NCOCX 250 ms DARR' 'CANcoCX 50 ms DARR' 'CONcaCX 10 ms DARR' 'NCACX 250 ms DARR' CANCO 'NCACX 500 ms DARR' stop_ loop_ _Sample_label $U-13C_15N $2-glycerol_sample $1_3-glycerol_sample $U-13C_15N_doubling_material stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'alpha synuclein protein' _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 30 30 ALA CA C 51.92 0.04 1 2 31 31 GLY C C 174.26 0.00 1 3 31 31 GLY CA C 45.20 0.10 1 4 31 31 GLY N N 114.05 0.18 1 5 32 32 LYS C C 174.97 0.12 1 6 32 32 LYS CA C 56.46 0.06 1 7 32 32 LYS CE C 42.04 0.00 1 8 32 32 LYS N N 122.09 0.12 1 9 33 33 THR CA C 60.84 0.10 1 10 33 33 THR CB C 69.35 0.10 1 11 33 33 THR CG2 C 23.41 0.03 1 12 33 33 THR N N 106.19 0.10 1 13 35 35 GLU CA C 53.75 0.10 1 14 35 35 GLU CB C 33.76 0.12 1 15 35 35 GLU CG C 36.08 0.11 1 16 35 35 GLU CD C 183.18 0.07 1 17 35 35 GLU N N 126.05 0.11 1 18 36 36 GLY C C 172.27 0.00 1 19 36 36 GLY CA C 48.81 0.08 1 20 36 36 GLY N N 110.38 0.05 1 21 37 37 VAL CA C 60.06 0.09 1 22 37 37 VAL CB C 35.66 0.08 1 23 37 37 VAL CG1 C 20.18 0.03 2 24 37 37 VAL CG2 C 21.19 0.14 2 25 37 37 VAL N N 121.91 0.06 1 26 39 39 TYR C C 175.13 0.03 1 27 39 39 TYR CA C 53.55 0.03 1 28 39 39 TYR CB C 36.17 0.04 1 29 39 39 TYR CG C 130.10 0.00 1 30 39 39 TYR CD1 C 133.06 0.15 3 31 39 39 TYR CD2 C 133.06 0.15 3 32 39 39 TYR CE1 C 118.88 0.14 3 33 39 39 TYR CE2 C 118.88 0.14 3 34 39 39 TYR CZ C 157.90 0.20 1 35 39 39 TYR N N 119.39 0.13 1 36 40 40 VAL CA C 59.72 0.05 1 37 40 40 VAL CB C 35.53 0.00 1 38 40 40 VAL CG1 C 21.87 0.14 2 39 40 40 VAL CG2 C 21.87 0.14 2 40 40 40 VAL N N 125.98 0.00 1 41 41 41 GLY C C 174.07 0.03 1 42 41 41 GLY CA C 48.18 0.08 1 43 41 41 GLY N N 115.5 0.11 1 44 42 42 SER C C 171.33 0.17 1 45 42 42 SER CA C 58.42 0.14 1 46 42 42 SER CB C 67.68 0.11 1 47 42 42 SER N N 111.77 0.10 1 48 43 43 LYS C C 173.10 0.19 1 49 43 43 LYS CA C 54.82 0.19 1 50 43 43 LYS CB C 38.04 0.09 1 51 43 43 LYS CG C 25.93 0.09 1 52 43 43 LYS CD C 31.11 0.06 1 53 43 43 LYS CE C 41.85 0.08 1 54 43 43 LYS N N 122.47 0.14 1 55 43 43 LYS NZ N 29.48 0.03 1 56 44 44 THR C C 175.39 0.14 1 57 44 44 THR CA C 59.49 0.13 1 58 44 44 THR CB C 71.43 0.14 1 59 44 44 THR CG2 C 22.34 0.15 1 60 44 44 THR N N 113.75 0.03 1 61 45 45 LYS C C 173.69 0.13 1 62 45 45 LYS CA C 56.16 0.13 1 63 45 45 LYS CB C 36.78 0.14 1 64 45 45 LYS CG C 27.23 0.07 1 65 45 45 LYS CD C 30.72 0.12 1 66 45 45 LYS CE C 42.23 0.11 1 67 45 45 LYS N N 122.69 0.16 1 68 45 45 LYS NZ N 33.87 0.04 1 69 46 46 GLU C C 174.95 0.09 1 70 46 46 GLU CA C 53.87 0.14 1 71 46 46 GLU CB C 32.40 0.13 1 72 46 46 GLU CG C 35.16 0.12 1 73 46 46 GLU CD C 182.83 0.09 1 74 46 46 GLU N N 126.40 0.14 1 75 47 47 GLY C C 172.72 0.12 1 76 47 47 GLY CA C 48.38 0.12 1 77 47 47 GLY N N 115.64 0.13 1 78 48 48 VAL C C 174.63 0.13 1 79 48 48 VAL CA C 59.49 0.10 1 80 48 48 VAL CB C 37.74 0.08 1 81 48 48 VAL CG1 C 24.03 0.06 2 82 48 48 VAL CG2 C 20.74 0.11 2 83 48 48 VAL N N 118.60 0.12 1 84 49 49 VAL C C 174.68 0.04 1 85 49 49 VAL CA C 61.34 0.12 1 86 49 49 VAL CB C 34.23 0.09 1 87 49 49 VAL CG1 C 22.63 0.07 2 88 49 49 VAL CG2 C 20.53 0.02 2 89 49 49 VAL N N 126.71 0.01 1 90 50 50 HIS CA C 52.68 0.03 1 91 50 50 HIS CG C 127.18 0.13 1 92 50 50 HIS N N 125.81 0.08 1 93 51 51 GLY CA C 47.94 0.11 1 94 52 52 VAL C C 174.75 0.09 1 95 52 52 VAL CA C 61.20 0.18 1 96 52 52 VAL CB C 33.34 0.07 1 97 52 52 VAL CG1 C 20.78 0.03 2 98 52 52 VAL CG2 C 20.78 0.03 2 99 52 52 VAL N N 123.56 0.00 1 100 53 53 ALA C C 175.89 0.14 1 101 53 53 ALA CA C 49.80 0.10 1 102 53 53 ALA CB C 20.80 0.22 1 103 53 53 ALA N N 132.70 0.13 1 104 54 54 THR C C 173.22 0.11 1 105 54 54 THR CA C 61.50 0.12 1 106 54 54 THR CB C 71.51 0.14 1 107 54 54 THR CG2 C 21.60 0.15 1 108 54 54 THR N N 121.15 0.15 1 109 55 55 VAL C C 174.59 0.04 1 110 55 55 VAL CA C 61.07 0.03 1 111 55 55 VAL CB C 35.02 0.00 1 112 55 55 VAL CG1 C 22.32 0.00 2 113 55 55 VAL CG2 C 20.85 0.00 2 114 55 55 VAL N N 126.6 0.06 1 115 58 58 LYS C C 176.61 0.15 1 116 58 58 LYS CA C 55.56 0.15 1 117 58 58 LYS CB C 35.62 0.13 1 118 58 58 LYS CG C 25.91 0.11 1 119 58 58 LYS CD C 30.16 0.07 1 120 58 58 LYS CE C 42.00 0.09 1 121 58 58 LYS NZ N 34.12 0.08 1 122 59 59 THR C C 174.31 0.13 1 123 59 59 THR CA C 67.20 0.10 1 124 59 59 THR CB C 67.20 0.10 1 125 59 59 THR CG2 C 22.60 0.05 1 126 59 59 THR N N 122.35 0.09 1 127 60 60 LYS CA C 54.75 0.18 1 128 60 60 LYS N N 120.53 0.19 1 129 62 62 GLN C C 175.57 0.03 1 130 63 63 VAL C C 174.65 0.06 1 131 63 63 VAL CA C 60.54 0.00 1 132 63 63 VAL CB C 34.23 0.11 1 133 63 63 VAL CG1 C 21.33 0.10 2 134 63 63 VAL CG2 C 20.62 0.04 2 135 63 63 VAL N N 122.3 0.04 1 136 64 64 THR C C 172.67 0.19 1 137 64 64 THR CA C 62.23 0.25 1 138 64 64 THR CB C 69.56 0.22 1 139 64 64 THR CG2 C 21.70 0.12 1 140 64 64 THR N N 126.74 0.20 1 141 65 65 ASN C C 172.66 0.11 1 142 65 65 ASN CA C 51.71 0.17 1 143 65 65 ASN CB C 42.84 0.21 1 144 65 65 ASN CG C 175.24 0.12 1 145 65 65 ASN N N 125.15 0.13 1 146 66 66 VAL C C 178.31 0.03 1 147 66 66 VAL CA C 60.55 0.20 1 148 66 66 VAL CB C 33.90 0.10 1 149 66 66 VAL N N 127.17 0.09 1 150 67 67 GLY C C 172.49 0.14 1 151 67 67 GLY CA C 46.47 0.13 1 152 67 67 GLY N N 110.98 0.19 1 153 68 68 GLY C C 172.32 0.13 1 154 68 68 GLY CA C 43.26 0.18 1 155 68 68 GLY N N 102.50 0.22 1 156 69 69 ALA C C 175.41 0.11 1 157 69 69 ALA CA C 50.23 0.16 1 158 69 69 ALA CB C 23.34 0.12 1 159 69 69 ALA N N 126.44 0.11 1 160 70 70 VAL C C 174.61 0.14 1 161 70 70 VAL CA C 60.04 0.13 1 162 70 70 VAL CB C 35.83 0.12 1 163 70 70 VAL CG1 C 21.34 0.08 2 164 70 70 VAL CG2 C 21.34 0.08 2 165 70 70 VAL N N 120.67 0.19 1 166 71 71 VAL C C 176.48 0.15 1 167 71 71 VAL CA C 61.01 0.16 1 168 71 71 VAL CB C 35.26 0.13 1 169 71 71 VAL CG1 C 21.95 0.13 2 170 71 71 VAL CG2 C 20.89 0.06 2 171 71 71 VAL N N 126.31 0.13 1 172 72 72 THR C C 175.54 0.12 1 173 72 72 THR CA C 59.48 0.18 1 174 72 72 THR CB C 69.54 0.12 1 175 72 72 THR CG2 C 21.98 0.12 1 176 72 72 THR N N 115.20 0.20 1 177 73 73 GLY C C 173.44 0.08 1 178 73 73 GLY CA C 43.95 0.12 1 179 73 73 GLY N N 109.23 0.18 1 180 74 74 VAL C C 175.14 0.10 1 181 74 74 VAL CA C 61.36 0.12 1 182 74 74 VAL CB C 34.90 0.10 1 183 74 74 VAL CG1 C 21.05 0.09 2 184 74 74 VAL CG2 C 19.58 0.09 2 185 74 74 VAL N N 124.26 0.25 1 186 75 75 THR C C 172.09 0.13 1 187 75 75 THR CA C 61.74 0.20 1 188 75 75 THR CB C 70.36 0.15 1 189 75 75 THR CG2 C 21.41 0.14 1 190 75 75 THR N N 127.78 0.17 1 191 76 76 ALA C C 174.34 0.10 1 192 76 76 ALA CA C 49.66 0.12 1 193 76 76 ALA CB C 21.34 0.07 1 194 76 76 ALA N N 130.36 0.11 1 195 77 77 VAL C C 172.94 0.13 1 196 77 77 VAL CA C 60.50 0.12 1 197 77 77 VAL CB C 35.84 0.09 1 198 77 77 VAL CG1 C 21.33 0.11 2 199 77 77 VAL CG2 C 20.40 0.07 2 200 77 77 VAL N N 123.94 0.12 1 201 78 78 ALA C C 176.62 0.10 1 202 78 78 ALA CA C 49.84 0.14 1 203 78 78 ALA CB C 24.92 0.12 1 204 78 78 ALA N N 130.05 0.13 1 205 79 79 GLN C C 176.57 0.12 1 206 79 79 GLN CA C 52.38 0.15 1 207 79 79 GLN CB C 32.99 0.11 1 208 79 79 GLN CG C 33.02 0.08 1 209 79 79 GLN CD C 177.64 0.09 1 210 79 79 GLN N N 120.24 0.08 1 211 79 79 GLN NE2 N 111.31 0.05 1 212 80 80 LYS C C 176.03 0.13 1 213 80 80 LYS CA C 60.29 0.11 1 214 80 80 LYS CB C 32.51 0.18 1 215 80 80 LYS CG C 26.68 0.09 1 216 80 80 LYS CD C 31.43 0.11 1 217 80 80 LYS CE C 42.30 0.07 1 218 80 80 LYS N N 122.97 0.12 1 219 80 80 LYS NZ N 33.77 0.07 1 220 81 81 THR C C 173.66 0.09 1 221 81 81 THR CA C 60.90 0.14 1 222 81 81 THR CB C 72.26 0.12 1 223 81 81 THR CG2 C 22.56 0.12 1 224 81 81 THR N N 113.18 0.19 1 225 82 82 VAL C C 174.55 0.14 1 226 82 82 VAL CA C 61.41 0.10 1 227 82 82 VAL CB C 34.04 0.08 1 228 82 82 VAL CG1 C 22.84 0.01 2 229 82 82 VAL CG2 C 20.46 0.13 2 230 82 82 VAL N N 126.23 0.18 1 231 83 83 GLU C C 175.10 0.11 1 232 83 83 GLU CA C 53.69 0.17 1 233 83 83 GLU CB C 32.30 0.03 1 234 83 83 GLU CG C 35.02 0.02 1 235 83 83 GLU CD C 182.95 0.06 1 236 83 83 GLU N N 126.41 0.14 1 237 84 84 GLY C C 173.55 0.08 1 238 84 84 GLY CA C 44.96 0.15 1 239 84 84 GLY N N 112.43 0.24 1 240 85 85 ALA C C 179.52 0.18 1 241 85 85 ALA CA C 53.23 0.11 1 242 85 85 ALA CB C 18.53 0.10 1 243 85 85 ALA N N 130.86 0.22 1 244 86 86 GLY C C 173.61 0.15 1 245 86 86 GLY CA C 46.71 0.11 1 246 86 86 GLY N N 111.54 0.15 1 247 87 87 SER C C 173.51 0.12 1 248 87 87 SER CA C 58.72 0.12 1 249 87 87 SER CB C 64.79 0.12 1 250 87 87 SER N N 115.55 0.16 1 251 88 88 ILE C C 175.62 0.13 1 252 88 88 ILE CA C 59.99 0.14 1 253 88 88 ILE CB C 40.42 0.10 1 254 88 88 ILE CG1 C 27.38 0.10 1 255 88 88 ILE CG2 C 17.57 0.07 1 256 88 88 ILE CD1 C 13.50 0.10 1 257 88 88 ILE N N 121.37 0.17 1 258 89 89 ALA C C 176.97 0.12 1 259 89 89 ALA CA C 54.81 0.10 1 260 89 89 ALA CB C 18.72 0.08 1 261 89 89 ALA N N 129.3 0.12 1 262 90 90 ALA C C 174.72 0.11 1 263 90 90 ALA CA C 51.21 0.13 1 264 90 90 ALA CB C 20.99 0.08 1 265 90 90 ALA N N 123.11 0.23 1 266 91 91 ALA C C 175.61 0.07 1 267 91 91 ALA CA C 49.60 0.13 1 268 91 91 ALA CB C 23.08 0.08 1 269 91 91 ALA N N 127.54 0.15 1 270 92 92 THR C C 174.71 0.11 1 271 92 92 THR CA C 60.93 0.12 1 272 92 92 THR CB C 69.82 0.11 1 273 92 92 THR CG2 C 21.78 0.13 1 274 92 92 THR N N 125.56 0.19 1 275 93 93 GLY C C 169.98 0.11 1 276 93 93 GLY CA C 47.35 0.15 1 277 93 93 GLY N N 114.66 0.07 1 278 94 94 PHE C C 173.78 0.12 1 279 94 94 PHE CA C 54.45 0.12 1 280 94 94 PHE CB C 45.66 0.08 1 281 94 94 PHE CG C 137.78 0.12 1 282 94 94 PHE CD1 C 132.63 0.08 3 283 94 94 PHE CD2 C 132.63 0.08 3 284 94 94 PHE CE1 C 129.40 0.10 3 285 94 94 PHE CE2 C 129.40 0.10 3 286 94 94 PHE N N 126.36 0.13 1 287 95 95 VAL C C 171.43 0.14 1 288 95 95 VAL CA C 61.11 0.18 1 289 95 95 VAL CB C 34.79 0.13 1 290 95 95 VAL CG1 C 21.99 0.21 2 291 95 95 VAL CG2 C 20.40 0.08 2 292 95 95 VAL N N 127.87 0.15 1 293 96 96 LYS C C 173.02 0.18 1 294 96 96 LYS CA C 54.90 0.18 1 295 96 96 LYS N N 132.99 0.17 1 296 97 97 LYS CA C 54.14 0.03 1 297 97 97 LYS N N 130.26 0.19 1 298 105 105 GLU C C 174.24 0.10 1 299 106 106 GLY C C 171.79 0.03 1 300 106 106 GLY CA C 44.29 0.14 1 301 106 106 GLY N N 102.31 0.06 1 302 107 107 ALA C C 175.28 0.03 1 303 107 107 ALA CA C 52.03 0.23 1 304 107 107 ALA CB C 19.62 0.13 1 305 107 107 ALA N N 125.03 0.03 1 306 111 111 GLY CA C 46.94 0.14 1 307 111 111 GLY N N 112.27 0.15 1 308 112 112 ILE C C 179.50 0.01 1 309 112 112 ILE CA C 59.28 0.05 1 310 112 112 ILE CB C 42.13 0.09 1 311 112 112 ILE CG1 C 27.08 0.10 1 312 112 112 ILE CG2 C 18.09 0.07 1 313 112 112 ILE CD1 C 15.17 0.10 1 314 112 112 ILE N N 123.30 0.17 1 stop_ save_