data_19257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for alpha-synuclein in living E. coli cells ; _BMRB_accession_number 19257 _BMRB_flat_file_name bmr19257.str _Entry_type original _Submission_date 2013-05-22 _Accession_date 2013-05-22 _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 Waudby Christopher A. . 2 Camilloni Carlo . . 3 Fitzpatrick Anthony W. . 4 Cabrita Lisa D. . 5 Dobson Christopher M. . 6 Vendruscolo Michele . . 7 Christodoulou John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "13C chemical shifts" 245 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'In-cell NMR characterization of the secondary structure populations of a disordered conformation of -synuclein within E. coli cells.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23991082 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Waudby Christopher A. . 2 Camilloni Carlo . . 3 Fitzpatrick Anthony W.P. . 4 Cabrita Lisa D. . 5 Dobson Christopher M. . 6 Vendruscolo Michele . . 7 Christodoulou John . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e72286 _Page_last e72286 _Year 2013 _Details . loop_ _Keyword 'In-cell NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Alpha-synuclein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alpha-synuclein $Alpha-synuclein stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alpha-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alpha-synuclein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 VAL 4 4 PHE 5 5 MET 6 6 LYS 7 7 GLY 8 8 LEU 9 9 SER 10 10 LYS 11 11 ALA 12 12 LYS 13 13 GLU 14 14 GLY 15 15 VAL 16 16 VAL 17 17 ALA 18 18 ALA 19 19 ALA 20 20 GLU 21 21 LYS 22 22 THR 23 23 LYS 24 24 GLN 25 25 GLY 26 26 VAL 27 27 ALA 28 28 GLU 29 29 ALA 30 30 ALA 31 31 GLY 32 32 LYS 33 33 THR 34 34 LYS 35 35 GLU 36 36 GLY 37 37 VAL 38 38 LEU 39 39 TYR 40 40 VAL 41 41 GLY 42 42 SER 43 43 LYS 44 44 THR 45 45 LYS 46 46 GLU 47 47 GLY 48 48 VAL 49 49 VAL 50 50 HIS 51 51 GLY 52 52 VAL 53 53 ALA 54 54 THR 55 55 VAL 56 56 ALA 57 57 GLU 58 58 LYS 59 59 THR 60 60 LYS 61 61 GLU 62 62 GLN 63 63 VAL 64 64 THR 65 65 ASN 66 66 VAL 67 67 GLY 68 68 GLY 69 69 ALA 70 70 VAL 71 71 VAL 72 72 THR 73 73 GLY 74 74 VAL 75 75 THR 76 76 ALA 77 77 VAL 78 78 ALA 79 79 GLN 80 80 LYS 81 81 THR 82 82 VAL 83 83 GLU 84 84 GLY 85 85 ALA 86 86 GLY 87 87 SER 88 88 ILE 89 89 ALA 90 90 ALA 91 91 ALA 92 92 THR 93 93 GLY 94 94 PHE 95 95 VAL 96 96 LYS 97 97 LYS 98 98 ASP 99 99 GLN 100 100 LEU 101 101 GLY 102 102 LYS 103 103 ASN 104 104 GLU 105 105 GLU 106 106 GLY 107 107 ALA 108 108 PRO 109 109 GLN 110 110 GLU 111 111 GLY 112 112 ILE 113 113 LEU 114 114 GLU 115 115 ASP 116 116 MET 117 117 PRO 118 118 VAL 119 119 ASP 120 120 PRO 121 121 ASP 122 122 ASN 123 123 GLU 124 124 ALA 125 125 TYR 126 126 GLU 127 127 MET 128 128 PRO 129 129 SER 130 130 GLU 131 131 GLU 132 132 GLY 133 133 TYR 134 134 GLN 135 135 ASP 136 136 TYR 137 137 GLU 138 138 PRO 139 139 GLU 140 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 100.00 140 100.00 100.00 1.16e-89 BMRB 16302 alpha-synuclein 100.00 140 100.00 100.00 1.16e-89 BMRB 16342 human_a-synuclein 100.00 140 100.00 100.00 1.16e-89 BMRB 16543 "monomer alpha-synuclein" 100.00 140 100.00 100.00 1.16e-89 BMRB 16546 A30P_alpha-synuclein 100.00 140 99.29 99.29 1.02e-88 BMRB 16547 E46K_alpha-synuclein 100.00 140 99.29 100.00 4.89e-89 BMRB 16548 A53T_alpha-synuclein 100.00 140 99.29 99.29 4.06e-89 BMRB 16904 alpha-synuclein 100.00 140 100.00 100.00 1.16e-89 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.07e-88 BMRB 17214 A30P_alpha-synuclein 100.00 140 99.29 99.29 1.02e-88 BMRB 17498 alpha-synuclein 100.00 140 100.00 100.00 1.16e-89 BMRB 17648 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.21e-87 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.49e-88 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.73e-88 BMRB 17665 aSyn 100.00 150 100.00 100.00 5.18e-89 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 99.29 2.07e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.49e-88 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.73e-88 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.07e-88 BMRB 18857 alpha_synuclein 100.00 140 100.00 100.00 1.16e-89 BMRB 18860 a-synuclein 100.00 140 100.00 100.00 1.16e-89 BMRB 19337 aSyn 100.00 140 100.00 100.00 1.16e-89 BMRB 19338 aSyn_A53T 100.00 140 99.29 99.29 4.06e-89 BMRB 19344 aSyn_S87N 100.00 140 99.29 100.00 4.43e-89 BMRB 19345 aSyn_A53T&S87N 100.00 140 98.57 99.29 1.98e-88 BMRB 19350 acet_aSyn 100.00 140 100.00 100.00 1.16e-89 BMRB 19351 acet_aSyn_A53T 100.00 140 99.29 99.29 4.06e-89 BMRB 25227 aSyn-WT 100.00 140 100.00 100.00 1.16e-89 BMRB 25228 H50Q 100.00 140 99.29 99.29 1.75e-88 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.16e-89 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.16e-89 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 97.06 99.02 2.60e-56 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 100.00 100.00 1.16e-89 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 98.57 98.57 5.77e-88 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 100.00 100.00 1.16e-89 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.86 97.86 1.61e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 99.29 99.29 1.94e-88 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.16e-89 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 100.00 100.00 1.16e-89 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 100.00 2.43e-89 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 100.00 100.00 1.16e-89 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.37e-89 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.37e-89 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Alpha-synuclein '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 _Vector_name $Alpha-synuclein 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pT7-7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'cell suspension' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alpha-synuclein 1.7 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_MATLAB _Saveframe_category software _Name MATLAB _Version R2011b loop_ _Vendor _Address _Electronic_address '(MATLAB) The MathWorks Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_1D_15N-XSTE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 15N-XSTE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH pressure 1 . atm temperature 277 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 2 2 ASP C C 175.9182 . . 2 3 3 VAL H H 8.3768 . . 3 3 3 VAL N N 120.7082 . . 4 7 7 GLY C C 174.2049 . . 5 8 8 LEU H H 8.1989 . . 6 8 8 LEU C C 177.794 . . 7 8 8 LEU N N 122.1472 . . 8 9 9 SER H H 8.451 . . 9 9 9 SER C C 174.613 . . 10 9 9 SER N N 116.9963 . . 11 10 10 LYS H H 8.4797 . . 12 10 10 LYS N N 123.761 . . 13 11 11 ALA C C 178.0875 . . 14 12 12 LYS H H 8.4899 . . 15 12 12 LYS N N 121.1513 . . 16 14 14 GLY C C 174.1319 . . 17 15 15 VAL H H 8.0868 . . 18 15 15 VAL N N 120.5469 . . 19 16 16 VAL C C 176.0895 . . 20 17 17 ALA H H 8.5385 . . 21 17 17 ALA C C 177.8633 . . 22 17 17 ALA N N 128.4496 . . 23 18 18 ALA H H 8.3179 . . 24 18 18 ALA C C 178.0549 . . 25 18 18 ALA N N 123.035 . . 26 19 19 ALA H H 8.3835 . . 27 19 19 ALA C C 178.3894 . . 28 19 19 ALA N N 123.3725 . . 29 20 20 GLU H H 8.3924 . . 30 20 20 GLU C C 177.0101 . . 31 20 20 GLU N N 120.2009 . . 32 21 21 LYS H H 8.4465 . . 33 21 21 LYS C C 177.3105 . . 34 21 21 LYS N N 122.5727 . . 35 22 22 THR H H 8.2622 . . 36 22 22 THR C C 174.8153 . . 37 22 22 THR N N 115.702 . . 38 23 23 LYS H H 8.4589 . . 39 23 23 LYS N N 123.9534 . . 40 24 24 GLN C C 176.7424 . . 41 25 25 GLY H H 8.5722 . . 42 25 25 GLY C C 174.4075 . . 43 25 25 GLY N N 110.5133 . . 44 26 26 VAL H H 8.1149 . . 45 26 26 VAL C C 176.5762 . . 46 26 26 VAL N N 120.1242 . . 47 27 27 ALA H H 8.5074 . . 48 27 27 ALA C C 177.705 . . 49 27 27 ALA CA C 52.3891 . . 50 27 27 ALA CB C 18.865 . . 51 27 27 ALA N N 127.3974 . . 52 28 28 GLU H H 8.490666667 . . 53 28 28 GLU C C 176.8245 . . 54 28 28 GLU CA C 56.9794 . . 55 28 28 GLU CB C 29.9328 . . 56 28 28 GLU N N 120.5192667 . . 57 29 29 ALA H H 8.357366667 . . 58 29 29 ALA C C 177.8023 . . 59 29 29 ALA N N 124.8480667 . . 60 30 30 ALA H H 8.4124 . . 61 30 30 ALA C C 178.5446 . . 62 30 30 ALA CA C 52.6875 . . 63 30 30 ALA CB C 18.7445 . . 64 30 30 ALA N N 123.6315 . . 65 31 31 GLY H H 8.3897 . . 66 31 31 GLY C C 174.1947 . . 67 31 31 GLY CA C 45.0054 . . 68 31 31 GLY N N 107.8342 . . 69 32 32 LYS H H 8.1997 . . 70 32 32 LYS C C 177.0618 . . 71 32 32 LYS CA C 56.2091 . . 72 32 32 LYS N N 120.82575 . . 73 33 33 THR H H 8.3291 . . 74 33 33 THR C C 174.7066 . . 75 33 33 THR N N 115.9642 . . 76 34 34 LYS H H 8.5805 . . 77 34 34 LYS N N 123.9412 . . 78 36 36 GLY C C 174.0467 . . 79 37 37 VAL H H 8.0288 . . 80 37 37 VAL C C 176.0434 . . 81 37 37 VAL N N 119.8317 . . 82 38 38 LEU H H 8.4101 . . 83 38 38 LEU C C 176.7574 . . 84 38 38 LEU N N 125.821 . . 85 39 39 TYR H H 8.4034 . . 86 39 39 TYR C C 175.5719 . . 87 39 39 TYR CA C 57.8781 . . 88 39 39 TYR N N 122.8586 . . 89 40 40 VAL H H 8.17705 . . 90 40 40 VAL C C 176.1141 . . 91 40 40 VAL N N 124.099 . . 92 41 41 GLY H H 8.1139 . . 93 41 41 GLY C C 173.931 . . 94 41 41 GLY N N 112.2814 . . 95 42 42 SER H H 8.3828 . . 96 42 42 SER C C 174.8387 . . 97 42 42 SER N N 115.6397 . . 98 43 43 LYS H H 8.6208 . . 99 43 43 LYS C C 176.8867 . . 100 43 43 LYS N N 123.5468 . . 101 44 44 THR H H 8.2733 . . 102 44 44 THR C C 174.6512 . . 103 44 44 THR CB C 69.7851 . . 104 44 44 THR N N 115.6681 . . 105 45 45 LYS H H 8.5498 . . 106 45 45 LYS N N 124.03695 . . 107 47 47 GLY C C 173.8171 . . 108 47 47 GLY CA C 45.0445 . . 109 48 48 VAL H H 8.0179 . . 110 48 48 VAL C C 176.0747 . . 111 48 48 VAL N N 120.1904 . . 112 49 49 VAL H H 8.4259 . . 113 49 49 VAL C C 175.9439 . . 114 49 49 VAL N N 125.5266 . . 115 50 50 HIS H H 8.7424 . . 116 50 50 HIS C C 176.0003 . . 117 50 50 HIS N N 124.2854 . . 118 51 51 GLY H H 8.5311 . . 119 51 51 GLY C C 173.782 . . 120 51 51 GLY CA C 45.0694 . . 121 51 51 GLY N N 110.7797 . . 122 52 52 VAL H H 8.179 . . 123 52 52 VAL C C 175.9668 . . 124 52 52 VAL CA C 62.2066 . . 125 52 52 VAL CB C 32.7045 . . 126 52 52 VAL N N 119.7647 . . 127 53 53 ALA H H 8.573366667 . . 128 53 53 ALA C C 177.907 . . 129 53 53 ALA CA C 52.3666 . . 130 53 53 ALA CB C 19.0164 . . 131 53 53 ALA N N 128.4562333 . . 132 54 54 THR H H 8.324166667 . . 133 54 54 THR C C 174.4787 . . 134 54 54 THR CA C 62.0581 . . 135 54 54 THR CB C 69.8798 . . 136 54 54 THR N N 115.2289333 . . 137 55 55 VAL H H 8.416033333 . . 138 55 55 VAL C C 175.9446 . . 139 55 55 VAL N N 123.4311 . . 140 56 56 ALA H H 8.5427 . . 141 56 56 ALA C C 177.8917 . . 142 56 56 ALA CA C 52.5672 . . 143 56 56 ALA CB C 18.9883 . . 144 56 56 ALA N N 128.3034 . . 145 57 57 GLU H H 8.470866667 . . 146 57 57 GLU C C 176.7937 . . 147 57 57 GLU N N 120.9173 . . 148 58 58 LYS H H 8.5609 . . 149 58 58 LYS C C 177.0368 . . 150 58 58 LYS CA C 56.3159 . . 151 58 58 LYS CB C 32.7735 . . 152 58 58 LYS N N 123.183 . . 153 59 59 THR H H 8.310633333 . . 154 59 59 THR C C 174.671 . . 155 59 59 THR CA C 62.2208 . . 156 59 59 THR CB C 69.7385 . . 157 59 59 THR N N 116.1111333 . . 158 60 60 LYS H H 8.5039 . . 159 60 60 LYS N N 123.9648667 . . 160 62 62 GLN C C 176.0426 . . 161 62 62 GLN CA C 55.6457 . . 162 62 62 GLN CB C 29.3749 . . 163 63 63 VAL H H 8.3898 . . 164 63 63 VAL C C 176.4184 . . 165 63 63 VAL CA C 62.292 . . 166 63 63 VAL CB C 32.679 . . 167 63 63 VAL N N 122.3810667 . . 168 64 64 THR H H 8.3966 . . 169 64 64 THR CA C 61.7311 . . 170 64 64 THR CB C 69.8765 . . 171 64 64 THR N N 118.2703667 . . 172 65 65 ASN H H 8.58485 . . 173 65 65 ASN C C 175.3147 . . 174 65 65 ASN CA C 52.9832 . . 175 65 65 ASN CB C 38.6983 . . 176 65 65 ASN N N 122.0809 . . 177 66 66 VAL H H 8.333033333 . . 178 66 66 VAL C C 176.9399 . . 179 66 66 VAL CA C 62.6985 . . 180 66 66 VAL CB C 32.3423 . . 181 66 66 VAL N N 120.9433 . . 182 67 67 GLY H H 8.656 . . 183 67 67 GLY C C 174.6933 . . 184 67 67 GLY CA C 45.2503 . . 185 67 67 GLY N N 112.8143333 . . 186 68 68 GLY H H 8.31825 . . 187 68 68 GLY C C 173.7256 . . 188 68 68 GLY CA C 44.9574 . . 189 68 68 GLY N N 108.93895 . . 190 69 69 ALA H H 8.25215 . . 191 69 69 ALA C C 177.696 . . 192 69 69 ALA CA C 52.332 . . 193 69 69 ALA CB C 19.1309 . . 194 69 69 ALA N N 123.82875 . . 195 70 70 VAL H H 8.308866667 . . 196 70 70 VAL C C 176.3854 . . 197 70 70 VAL CA C 62.4658 . . 198 70 70 VAL CB C 32.4401 . . 199 70 70 VAL N N 120.6807667 . . 200 71 71 VAL H H 8.496733333 . . 201 71 71 VAL C C 176.3363 . . 202 71 71 VAL CA C 62.2009 . . 203 71 71 VAL CB C 32.679 . . 204 71 71 VAL N N 125.7486 . . 205 72 72 THR H H 8.414766667 . . 206 72 72 THR C C 174.9264 . . 207 72 72 THR CA C 61.9584 . . 208 72 72 THR CB C 69.8697 . . 209 72 72 THR N N 118.8107667 . . 210 73 73 GLY H H 8.537666667 . . 211 73 73 GLY C C 174.0088 . . 212 73 73 GLY CA C 45.0528 . . 213 73 73 GLY N N 111.4977333 . . 214 74 74 VAL H H 8.1784 . . 215 74 74 VAL C C 176.6094 . . 216 74 74 VAL CA C 62.2171 . . 217 74 74 VAL CB C 32.6083 . . 218 74 74 VAL N N 119.6833 . . 219 75 75 THR H H 8.4097 . . 220 75 75 THR C C 174.0937 . . 221 75 75 THR CA C 61.9957 . . 222 75 75 THR CB C 69.6346 . . 223 75 75 THR N N 119.3015333 . . 224 76 76 ALA H H 8.474033333 . . 225 76 76 ALA C C 177.6492 . . 226 76 76 ALA CA C 52.3546 . . 227 76 76 ALA CB C 19.03 . . 228 76 76 ALA N N 127.6704333 . . 229 77 77 VAL H H 8.268166667 . . 230 77 77 VAL C C 176.0803 . . 231 77 77 VAL N N 120.5144333 . . 232 78 78 ALA H H 8.5241 . . 233 78 78 ALA C C 178.3318 . . 234 78 78 ALA CA C 52.5858 . . 235 78 78 ALA CB C 18.8076 . . 236 78 78 ALA N N 128.2903 . . 237 79 79 GLN H H 8.479533333 . . 238 79 79 GLN C C 176.0197 . . 239 79 79 GLN CA C 55.685 . . 240 79 79 GLN CB C 29.552 . . 241 79 79 GLN N N 120.6024667 . . 242 80 80 LYS H H 8.5243 . . 243 80 80 LYS C C 176.7674 . . 244 80 80 LYS CA C 56.3771 . . 245 80 80 LYS CB C 32.9595 . . 246 80 80 LYS N N 123.4955667 . . 247 81 81 THR H H 8.380966667 . . 248 81 81 THR C C 174.514 . . 249 81 81 THR CA C 61.9878 . . 250 81 81 THR CB C 69.8452 . . 251 81 81 THR N N 117.1414 . . 252 82 82 VAL H H 8.366733333 . . 253 82 82 VAL C C 176.2192 . . 254 82 82 VAL CA C 62.2372 . . 255 82 82 VAL CB C 32.6626 . . 256 82 82 VAL N N 123.3859667 . . 257 83 83 GLU H H 8.6642 . . 258 83 83 GLU C C 177.0736 . . 259 83 83 GLU CA C 56.7545 . . 260 83 83 GLU CB C 30.0928 . . 261 83 83 GLU N N 125.5624333 . . 262 84 84 GLY H H 8.6184 . . 263 84 84 GLY C C 174.1688 . . 264 84 84 GLY CA C 45.0473 . . 265 84 84 GLY N N 110.8148333 . . 266 85 85 ALA H H 8.3463 . . 267 85 85 ALA C C 178.5771 . . 268 85 85 ALA CA C 52.9043 . . 269 85 85 ALA CB C 18.9894 . . 270 85 85 ALA N N 123.9866 . . 271 86 86 GLY H H 8.586166667 . . 272 86 86 GLY C C 174.3122 . . 273 86 86 GLY CA C 45.1539 . . 274 86 86 GLY N N 108.3240667 . . 275 87 87 SER H H 8.22735 . . 276 87 87 SER C C 175.8188 . . 277 87 87 SER N N 115.84695 . . 278 88 88 ILE H H 8.3316 . . 279 88 88 ILE C C 176.3549 . . 280 88 88 ILE CA C 61.2324 . . 281 88 88 ILE CB C 38.4381 . . 282 88 88 ILE N N 123.357 . . 283 89 89 ALA H H 8.439733333 . . 284 89 89 ALA C C 177.6554 . . 285 89 89 ALA N N 128.3162 . . 286 90 90 ALA H H 8.3249 . . 287 90 90 ALA C C 177.8023 . . 288 90 90 ALA N N 123.4948 . . 289 91 91 ALA H H 8.373 . . 290 91 91 ALA C C 178.1962 . . 291 91 91 ALA CA C 52.4142 . . 292 91 91 ALA CB C 18.9828 . . 293 91 91 ALA N N 123.4422 . . 294 92 92 THR H H 8.192833333 . . 295 92 92 THR C C 175.1995 . . 296 92 92 THR CA C 62.0157 . . 297 92 92 THR CB C 69.6222 . . 298 92 92 THR N N 112.8321667 . . 299 93 93 GLY H H 8.396633333 . . 300 93 93 GLY C C 173.6075 . . 301 93 93 GLY N N 110.8251 . . 302 94 94 PHE H H 8.1888 . . 303 94 94 PHE C C 175.5258 . . 304 94 94 PHE CA C 57.8082 . . 305 94 94 PHE N N 120.5002 . . 306 95 95 VAL H H 8.1558 . . 307 95 95 VAL C C 175.4145 . . 308 95 95 VAL CB C 32.8724 . . 309 95 95 VAL N N 124.19025 . . 310 96 96 LYS H H 8.50025 . . 311 96 96 LYS C C 176.5746 . . 312 96 96 LYS N N 126.7199 . . 313 97 97 LYS H H 8.5755 . . 314 97 97 LYS C C 176.4425 . . 315 97 97 LYS CA C 56.2262 . . 316 97 97 LYS CB C 33.0284 . . 317 97 97 LYS N N 123.7483 . . 318 98 98 ASP H H 8.476866667 . . 319 98 98 ASP C C 176.2596 . . 320 98 98 ASP CA C 54.3066 . . 321 98 98 ASP CB C 40.886 . . 322 98 98 ASP N N 121.5689 . . 323 99 99 GLN H H 8.426666667 . . 324 99 99 GLN C C 176.1086 . . 325 99 99 GLN CA C 55.6705 . . 326 99 99 GLN CB C 29.1346 . . 327 99 99 GLN N N 120.3586333 . . 328 100 100 LEU H H 8.3787 . . 329 100 100 LEU C C 178.0655 . . 330 100 100 LEU CA C 55.3511 . . 331 100 100 LEU CB C 42.0254 . . 332 100 100 LEU N N 122.9574 . . 333 101 101 GLY H H 8.573366667 . . 334 101 101 GLY C C 174.138 . . 335 101 101 GLY CA C 45.2241 . . 336 101 101 GLY N N 109.9449 . . 337 102 102 LYS H H 8.30235 . . 338 102 102 LYS C C 176.5566 . . 339 102 102 LYS CA C 56.2029 . . 340 102 102 LYS CB C 32.9401 . . 341 102 102 LYS N N 120.88705 . . 342 103 103 ASN H H 8.711033333 . . 343 103 103 ASN C C 175.355 . . 344 103 103 ASN CA C 53.22 . . 345 103 103 ASN CB C 38.6663 . . 346 103 103 ASN N N 119.9547667 . . 347 104 104 GLU H H 8.5357 . . 348 104 104 GLU N N 121.5204333 . . 349 106 106 GLY C C 173.4411 . . 350 106 106 GLY CA C 44.8499 . . 351 107 107 ALA H H 8.21 . . 352 107 107 ALA N N 125.0209 . . 353 108 108 PRO C C 177.0752 . . 354 108 108 PRO CA C 63.0479 . . 355 108 108 PRO CB C 32.0841 . . 356 109 109 GLN H H 8.6973 . . 357 109 109 GLN C C 176.0298 . . 358 109 109 GLN CA C 55.6541 . . 359 109 109 GLN CB C 29.4222 . . 360 109 109 GLN N N 121.4184333 . . 361 110 110 GLU H H 8.621766667 . . 362 110 110 GLU C C 176.8842 . . 363 110 110 GLU CA C 56.7879 . . 364 110 110 GLU CB C 30.1835 . . 365 110 110 GLU N N 122.7642 . . 366 111 111 GLY H H 8.570466667 . . 367 111 111 GLY C C 173.7859 . . 368 111 111 GLY N N 110.5037333 . . 369 112 112 ILE H H 8.0956 . . 370 112 112 ILE C C 176.351 . . 371 112 112 ILE CA C 60.8636 . . 372 112 112 ILE CB C 38.4083 . . 373 112 112 ILE N N 120.2833 . . 374 113 113 LEU H H 8.5022 . . 375 113 113 LEU C C 177.2317 . . 376 113 113 LEU CA C 54.9949 . . 377 113 113 LEU CB C 42.1322 . . 378 113 113 LEU N N 127.2565 . . 379 114 114 GLU H H 8.511 . . 380 114 114 GLU C C 175.9242 . . 381 114 114 GLU CA C 56.5007 . . 382 114 114 GLU CB C 30.2137 . . 383 114 114 GLU N N 122.4398667 . . 384 115 115 ASP H H 8.4429 . . 385 115 115 ASP C C 175.8256 . . 386 115 115 ASP CA C 54.254 . . 387 115 115 ASP CB C 40.91 . . 388 115 115 ASP N N 121.6160333 . . 389 116 116 MET H H 8.339033333 . . 390 116 116 MET N N 122.1552 . . 391 117 117 PRO C C 176.744 . . 392 117 117 PRO CA C 62.7974 . . 393 117 117 PRO CB C 31.9178 . . 394 118 118 VAL H H 8.413366667 . . 395 118 118 VAL C C 175.8038 . . 396 118 118 VAL CA C 61.9586 . . 397 118 118 VAL CB C 32.9393 . . 398 118 118 VAL N N 121.154 . . 399 119 119 ASP H H 8.6316 . . 400 119 119 ASP N N 126.2918 . . 401 120 120 PRO C C 176.9579 . . 402 120 120 PRO CA C 63.3661 . . 403 120 120 PRO CB C 32.1388 . . 404 121 121 ASP H H 8.445733333 . . 405 121 121 ASP C C 176.181 . . 406 121 121 ASP CA C 54.5137 . . 407 121 121 ASP CB C 40.7267 . . 408 121 121 ASP N N 119.2812667 . . 409 122 122 ASN H H 8.1453 . . 410 122 122 ASN C C 175.4503 . . 411 122 122 ASN CA C 53.4417 . . 412 122 122 ASN CB C 39.1489 . . 413 122 122 ASN N N 119.1432667 . . 414 123 123 GLU H H 8.457133333 . . 415 123 123 GLU C C 176.1385 . . 416 123 123 GLU CA C 56.767 . . 417 123 123 GLU CB C 29.9379 . . 418 123 123 GLU N N 121.9717 . . 419 124 124 ALA H H 8.319866667 . . 420 124 124 ALA C C 177.2793 . . 421 124 124 ALA N N 124.5139 . . 422 125 125 TYR H H 8.1224 . . 423 125 125 TYR C C 175.3495 . . 424 125 125 TYR CA C 57.8781 . . 425 125 125 TYR CB C 38.9431 . . 426 125 125 TYR N N 120.1336 . . 427 126 126 GLU H H 8.205633333 . . 428 126 126 GLU C C 175.3816 . . 429 126 126 GLU CA C 55.2793 . . 430 126 126 GLU CB C 30.7377 . . 431 126 126 GLU N N 124.2289333 . . 432 127 127 MET H H 8.524533333 . . 433 127 127 MET N N 124.1439333 . . 434 128 128 PRO C C 176.9092 . . 435 128 128 PRO CA C 63.0384 . . 436 128 128 PRO CB C 32.1098 . . 437 129 129 SER H H 8.6077 . . 438 129 129 SER C C 174.8551 . . 439 129 129 SER CA C 58.1464 . . 440 129 129 SER CB C 63.8396 . . 441 129 129 SER N N 117.0472 . . 442 130 130 GLU H H 8.6836 . . 443 130 130 GLU N N 123.312 . . 444 132 132 GLY C C 173.8019 . . 445 133 133 TYR H H 8.138 . . 446 133 133 TYR C C 174.7567 . . 447 133 133 TYR N N 120.2396 . . 448 134 134 GLN H H 8.2985 . . 449 134 134 GLN C C 174.852 . . 450 134 134 GLN CA C 55.4034 . . 451 134 134 GLN CB C 29.6503 . . 452 134 134 GLN N N 122.9788 . . 453 135 135 ASP H H 8.335566667 . . 454 135 135 ASP C C 175.5746 . . 455 135 135 ASP CB C 40.8933 . . 456 135 135 ASP N N 121.8087333 . . 457 136 136 TYR H H 8.1427 . . 458 136 136 TYR C C 175.1467 . . 459 136 136 TYR CA C 57.5712 . . 460 136 136 TYR CB C 39.027 . . 461 136 136 TYR N N 120.6925 . . 462 137 137 GLU H H 8.358166667 . . 463 137 137 GLU N N 125.6724667 . . 464 138 138 PRO C C 176.9014 . . 465 138 138 PRO CA C 63.0459 . . 466 138 138 PRO CB C 31.8751 . . 467 139 139 GLU H H 8.614866667 . . 468 139 139 GLU C C 175.447 . . 469 139 139 GLU CA C 56.4834 . . 470 139 139 GLU CB C 30.2215 . . 471 139 139 GLU N N 121.5444 . . 472 140 140 ALA H H 8.1026 . . 473 140 140 ALA N N 131.0915333 . . stop_ save_