data_16543 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shifts for Disordered alpha-Synuclein ; _BMRB_accession_number 16543 _BMRB_flat_file_name bmr16543.str _Entry_type original _Submission_date 2009-10-06 _Accession_date 2009-10-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H/15N chemical shift assignments for disordered alpha-synuclein at pH 6.0' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bodner Christina R. . 2 Dobson Christopher M. . 3 Bax Ad . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-29 update BMRB 'update related entries' 2010-02-23 update BMRB 'completed entry citation' 2010-01-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16300 aSyn 16342 aSyn-pH3 16546 '1H/15N chemical shift assignments for disordered A30P alpha-synuclein at pH 6.0' 16547 '1H/15N chemical shift assignments for disordered E46K alpha-synuclein at pH 6.0' 16548 '1H/15N chemical shift assignments for disordered A53T alpha-synuclein at pH 6.0' 16904 alpha-synuclei 6968 aSyn-protonless 7244 gSyn stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Differential phospholipid binding of alpha-synuclein variants implicated in Parkinson's disease revealed by solution NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20041693 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bodner Christina R. . 2 Maltsev Alexander S. . 3 Dobson Christopher M. . 4 Bax Ad . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 862 _Page_last 871 _Year 2010 _Details . loop_ _Keyword -helix 'membrane binding' NOE relaxation SUV stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'monomer alpha-synuclein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monomer -synuclein' $entity stop_ _System_molecular_weight 14470 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'monomer alpha-synuclein' _Molecular_mass 14470 _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_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 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 100.00 140 100.00 100.00 1.13e-89 BMRB 16302 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16342 human_a-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16546 A30P_alpha-synuclein 100.00 140 99.29 99.29 9.92e-89 BMRB 16547 E46K_alpha-synuclein 100.00 140 99.29 100.00 4.77e-89 BMRB 16548 A53T_alpha-synuclein 100.00 140 99.29 99.29 3.97e-89 BMRB 16904 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.02e-88 BMRB 17214 A30P_alpha-synuclein 100.00 140 99.29 99.29 9.92e-89 BMRB 17498 alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 17648 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.16e-87 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.32e-88 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.52e-88 BMRB 17665 aSyn 100.00 150 100.00 100.00 5.06e-89 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 99.29 2.02e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.32e-88 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.52e-88 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.02e-88 BMRB 18857 alpha_synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 18860 a-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 19257 Alpha-synuclein 100.00 140 100.00 100.00 1.13e-89 BMRB 19337 aSyn 100.00 140 100.00 100.00 1.13e-89 BMRB 19338 aSyn_A53T 100.00 140 99.29 99.29 3.97e-89 BMRB 19344 aSyn_S87N 100.00 140 99.29 100.00 4.33e-89 BMRB 19345 aSyn_A53T&S87N 100.00 140 98.57 99.29 1.93e-88 BMRB 19350 acet_aSyn 100.00 140 100.00 100.00 1.13e-89 BMRB 19351 acet_aSyn_A53T 100.00 140 99.29 99.29 3.97e-89 BMRB 25227 aSyn-WT 100.00 140 100.00 100.00 1.13e-89 BMRB 25228 H50Q 100.00 140 99.29 99.29 1.71e-88 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.13e-89 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.13e-89 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 97.06 99.02 2.54e-56 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 100.00 100.00 1.13e-89 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 98.57 98.57 5.63e-88 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-89 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 100.00 100.00 1.13e-89 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.86 97.86 1.57e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 99.29 99.29 1.89e-88 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.13e-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 1.13e-89 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 100.00 2.37e-89 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 100.00 100.00 1.13e-89 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.29e-89 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.29e-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 $entity Human 9606 Eukaryota Metazoa Homo sapiens 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 'recombinant technology' . Escherichia coli BLD21 pET28(a) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate, pH 6.0. Protein is uniformly labeled 15N/2H.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' $entity 0.6 mM '[U-15N; U-2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Not corrected for 2H isotope effect.' 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 water H 1 protons ppm 4.82 internal direct . . . 1.0 water N 15 protons ppm 4.82 internal 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_ _Software_label $NMRDraw stop_ loop_ _Experiment_label '2D 1H-15N HSQC' 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 'monomer -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 3 3 VAL H H 8.217 0.01 1 2 3 3 VAL N N 120.284 0.05 1 3 4 4 PHE H H 8.297 0.01 1 4 4 4 PHE N N 123.272 0.05 1 5 5 5 MET H H 8.177 0.01 1 6 5 5 MET N N 122.154 0.05 1 7 6 6 LYS H H 8.22 0.01 1 8 6 6 LYS N N 122.46 0.05 1 9 7 7 GLY H H 8.364 0.01 1 10 7 7 GLY N N 109.671 0.05 1 11 8 8 LEU H H 8.021 0.01 1 12 8 8 LEU N N 121.51 0.05 1 13 9 9 SER H H 8.279 0.01 1 14 9 9 SER N N 116.53 0.05 1 15 10 10 LYS H H 8.322 0.01 1 16 10 10 LYS N N 123.464 0.05 1 17 11 11 ALA H H 8.248 0.01 1 18 11 11 ALA N N 125.017 0.05 1 19 12 12 LYS H H 8.284 0.01 1 20 12 12 LYS N N 120.661 0.05 1 21 13 13 GLU H H 8.384 0.01 1 22 13 13 GLU N N 121.97 0.05 1 23 14 14 GLY H H 8.407 0.01 1 24 14 14 GLY N N 109.874 0.05 1 25 15 15 VAL H H 7.933 0.01 1 26 15 15 VAL N N 120.011 0.05 1 27 16 16 VAL H H 8.224 0.01 1 28 16 16 VAL N N 124.803 0.05 1 29 17 17 ALA H H 8.38 0.01 1 30 17 17 ALA N N 128.064 0.05 1 31 18 18 ALA H H 8.252 0.01 1 32 18 18 ALA N N 123.421 0.05 1 33 19 19 ALA H H 8.221 0.01 1 34 19 19 ALA N N 122.834 0.05 1 35 20 20 GLU H H 8.278 0.01 1 36 20 20 GLU N N 119.874 0.05 1 37 21 21 LYS H H 8.29 0.01 1 38 21 21 LYS N N 122.034 0.05 1 39 22 22 THR H H 8.078 0.01 1 40 22 22 THR N N 114.947 0.05 1 41 23 23 LYS H H 8.291 0.01 1 42 23 23 LYS N N 123.517 0.05 1 43 24 24 GLN H H 8.371 0.01 1 44 24 24 GLN N N 121.479 0.05 1 45 25 25 GLY H H 8.434 0.01 1 46 25 25 GLY N N 110.351 0.05 1 47 26 26 VAL H H 7.967 0.01 1 48 26 26 VAL N N 119.62 0.05 1 49 27 27 ALA H H 8.375 0.01 1 50 27 27 ALA N N 127.082 0.05 1 51 28 28 GLU H H 8.345 0.01 1 52 28 28 GLU N N 120.367 0.05 1 53 29 29 ALA H H 8.255 0.01 1 54 29 29 ALA N N 124.693 0.05 1 55 30 30 ALA H H 8.188 0.01 1 56 30 30 ALA N N 122.811 0.05 1 57 31 31 GLY H H 8.267 0.01 1 58 31 31 GLY N N 107.622 0.05 1 59 32 32 LYS H H 8.073 0.01 1 60 32 32 LYS N N 120.624 0.05 1 61 33 33 THR H H 8.177 0.01 1 62 33 33 THR N N 115.374 0.05 1 63 34 34 LYS H H 8.417 0.01 1 64 34 34 LYS N N 123.594 0.05 1 65 35 35 GLU H H 8.403 0.01 1 66 35 35 GLU N N 121.907 0.05 1 67 36 36 GLY H H 8.386 0.01 1 68 36 36 GLY N N 109.772 0.05 1 69 37 37 VAL H H 7.862 0.01 1 70 37 37 VAL N N 119.462 0.05 1 71 38 38 LEU H H 8.222 0.01 1 72 38 38 LEU N N 125.509 0.05 1 73 39 39 TYR H H 8.217 0.01 1 74 39 39 TYR N N 122.151 0.05 1 75 40 40 VAL H H 8.037 0.01 1 76 40 40 VAL N N 122.981 0.05 1 77 41 41 GLY H H 7.996 0.01 1 78 41 41 GLY N N 111.8 0.05 1 79 42 42 SER H H 8.206 0.01 1 80 42 42 SER N N 115.509 0.05 1 81 43 43 LYS H H 8.436 0.01 1 82 43 43 LYS N N 123.269 0.05 1 83 44 44 THR H H 8.127 0.01 1 84 44 44 THR N N 115.268 0.05 1 85 45 45 LYS H H 8.371 0.01 1 86 45 45 LYS N N 123.531 0.05 1 87 46 46 GLU H H 8.404 0.01 1 88 46 46 GLU N N 121.766 0.05 1 89 47 47 GLY H H 8.376 0.01 1 90 47 47 GLY N N 109.814 0.05 1 91 48 48 VAL H H 7.875 0.01 1 92 48 48 VAL N N 119.715 0.05 1 93 49 49 VAL H H 8.226 0.01 1 94 49 49 VAL N N 124.5 0.05 1 95 50 50 HIS H H 8.6 0.01 1 96 50 50 HIS N N 123.202 0.05 1 97 51 51 GLY H H 8.428 0.01 1 98 51 51 GLY N N 110.402 0.05 1 99 52 52 VAL H H 8.038 0.01 1 100 52 52 VAL N N 119.491 0.05 1 101 53 53 ALA H H 8.438 0.01 1 102 53 53 ALA N N 127.813 0.05 1 103 54 54 THR H H 8.17 0.01 1 104 54 54 THR N N 114.601 0.05 1 105 55 55 VAL H H 8.179 0.01 1 106 55 55 VAL N N 122.679 0.05 1 107 56 56 ALA H H 8.359 0.01 1 108 56 56 ALA N N 127.645 0.05 1 109 57 57 GLU H H 8.312 0.01 1 110 57 57 GLU N N 120.639 0.05 1 111 58 58 LYS H H 8.375 0.01 1 112 58 58 LYS N N 122.53 0.05 1 113 59 59 THR H H 8.154 0.01 1 114 59 59 THR N N 115.625 0.05 1 115 60 60 LYS H H 8.327 0.01 1 116 60 60 LYS N N 123.382 0.05 1 117 61 61 GLU H H 8.377 0.01 1 118 61 61 GLU N N 121.818 0.05 1 119 62 62 GLN H H 8.372 0.01 1 120 62 62 GLN N N 121.522 0.05 1 121 63 63 VAL H H 8.225 0.01 1 122 63 63 VAL N N 121.658 0.05 1 123 64 64 THR H H 8.246 0.01 1 124 64 64 THR N N 117.77 0.05 1 125 65 65 ASN H H 8.465 0.01 1 126 65 65 ASN N N 121.562 0.05 1 127 66 66 VAL H H 8.188 0.01 1 128 66 66 VAL N N 120.557 0.05 1 129 67 67 GLY H H 8.49 0.01 1 130 67 67 GLY N N 112.32 0.05 1 131 68 68 GLY H H 8.185 0.01 1 132 68 68 GLY N N 108.75 0.05 1 133 69 69 ALA H H 8.115 0.01 1 134 69 69 ALA N N 123.648 0.05 1 135 70 70 VAL H H 8.15 0.01 1 136 70 70 VAL N N 120.226 0.05 1 137 71 71 VAL H H 8.318 0.01 1 138 71 71 VAL N N 124.961 0.05 1 139 72 72 THR H H 8.246 0.01 1 140 72 72 THR N N 118.26 0.05 1 141 73 73 GLY H H 8.376 0.01 1 142 73 73 GLY N N 111.1 0.05 1 143 74 74 VAL H H 8.032 0.01 1 144 74 74 VAL N N 119.42 0.05 1 145 75 75 THR H H 8.236 0.01 1 146 75 75 THR N N 118.509 0.05 1 147 76 76 ALA H H 8.304 0.01 1 148 76 76 ALA N N 127.017 0.05 1 149 77 77 VAL H H 8.075 0.01 1 150 77 77 VAL N N 119.761 0.05 1 151 78 78 ALA H H 8.338 0.01 1 152 78 78 ALA N N 127.703 0.05 1 153 79 79 GLN H H 8.325 0.01 1 154 79 79 GLN N N 120.065 0.05 1 155 80 80 LYS H H 8.376 0.01 1 156 80 80 LYS N N 122.995 0.05 1 157 81 81 THR H H 8.234 0.01 1 158 81 81 THR N N 116.637 0.05 1 159 82 82 VAL H H 8.24 0.01 1 160 82 82 VAL N N 122.695 0.05 1 161 83 83 GLU H H 8.511 0.01 1 162 83 83 GLU N N 124.939 0.05 1 163 84 84 GLY H H 8.454 0.01 1 164 84 84 GLY N N 110.468 0.05 1 165 85 85 ALA H H 8.213 0.01 1 166 85 85 ALA N N 123.829 0.05 1 167 86 86 GLY H H 8.433 0.01 1 168 86 86 GLY N N 107.994 0.05 1 169 87 87 SER H H 8.11 0.01 1 170 87 87 SER N N 115.59 0.05 1 171 88 88 ILE H H 8.141 0.01 1 172 88 88 ILE N N 122.595 0.05 1 173 89 89 ALA H H 8.289 0.01 1 174 89 89 ALA N N 127.674 0.05 1 175 90 90 ALA H H 8.147 0.01 1 176 90 90 ALA N N 123.067 0.05 1 177 91 91 ALA H H 8.231 0.01 1 178 91 91 ALA N N 123.126 0.05 1 179 92 92 THR H H 8.037 0.01 1 180 92 92 THR N N 112.426 0.05 1 181 93 93 GLY H H 8.249 0.01 1 182 93 93 GLY N N 110.464 0.05 1 183 94 94 PHE H H 8.045 0.01 1 184 94 94 PHE N N 120.215 0.05 1 185 95 95 VAL H H 8.008 0.01 1 186 95 95 VAL N N 123.367 0.05 1 187 96 96 LYS H H 8.337 0.01 1 188 96 96 LYS N N 126.079 0.05 1 189 97 97 LYS H H 8.418 0.01 1 190 97 97 LYS N N 123.555 0.05 1 191 98 98 ASP H H 8.361 0.01 1 192 98 98 ASP N N 120.97 0.05 1 193 99 99 GLN H H 8.299 0.01 1 194 99 99 GLN N N 120.016 0.05 1 195 100 100 LEU H H 8.244 0.01 1 196 100 100 LEU N N 122.673 0.05 1 197 101 101 GLY H H 8.417 0.01 1 198 101 101 GLY N N 109.574 0.05 1 199 102 102 LYS H H 8.161 0.01 1 200 102 102 LYS N N 120.687 0.05 1 201 103 103 ASN H H 8.566 0.01 1 202 103 103 ASN N N 119.809 0.05 1 203 104 104 GLU H H 8.432 0.01 1 204 104 104 GLU N N 121.205 0.05 1 205 105 105 GLU H H 8.417 0.01 1 206 105 105 GLU N N 121.611 0.05 1 207 106 106 GLY H H 8.375 0.01 1 208 106 106 GLY N N 110.026 0.05 1 209 107 107 ALA H H 8.068 0.01 1 210 107 107 ALA N N 124.793 0.05 1 211 109 109 GLN H H 8.522 0.01 1 212 109 109 GLN N N 120.914 0.05 1 213 110 110 GLU H H 8.465 0.01 1 214 110 110 GLU N N 122.251 0.05 1 215 111 111 GLY H H 8.426 0.01 1 216 111 111 GLY N N 110.047 0.05 1 217 112 112 ILE H H 7.941 0.01 1 218 112 112 ILE N N 120.098 0.05 1 219 113 113 LEU H H 8.344 0.01 1 220 113 113 LEU N N 126.708 0.05 1 221 114 114 GLU H H 8.365 0.01 1 222 114 114 GLU N N 121.992 0.05 1 223 115 115 ASP H H 8.311 0.01 1 224 115 115 ASP N N 121.164 0.05 1 225 116 116 MET H H 8.207 0.01 1 226 116 116 MET N N 121.831 0.05 1 227 118 118 VAL H H 8.228 0.01 1 228 118 118 VAL N N 120.562 0.05 1 229 119 119 ASP H H 8.453 0.01 1 230 119 119 ASP N N 125.563 0.05 1 231 121 121 ASP H H 8.34 0.01 1 232 121 121 ASP N N 119.105 0.05 1 233 122 122 ASN H H 8.099 0.01 1 234 122 122 ASN N N 118.949 0.05 1 235 123 123 GLU H H 8.313 0.01 1 236 123 123 GLU N N 121.4 0.05 1 237 124 124 ALA H H 8.169 0.01 1 238 124 124 ALA N N 124.234 0.05 1 239 125 125 TYR H H 7.981 0.01 1 240 125 125 TYR N N 119.69 0.05 1 241 126 126 GLU H H 8.095 0.01 1 242 126 126 GLU N N 123.349 0.05 1 243 127 127 MET H H 8.364 0.01 1 244 127 127 MET N N 123.604 0.05 1 245 129 129 SER H H 8.42 0.01 1 246 129 129 SER N N 116.453 0.05 1 247 130 130 GLU H H 8.513 0.01 1 248 130 130 GLU N N 122.963 0.05 1 249 131 131 GLU H H 8.415 0.01 1 250 131 131 GLU N N 121.768 0.05 1 251 132 132 GLY H H 8.349 0.01 1 252 132 132 GLY N N 109.73 0.05 1 253 133 133 TYR H H 8.022 0.01 1 254 133 133 TYR N N 120.213 0.05 1 255 134 134 GLN H H 8.179 0.01 1 256 134 134 GLN N N 122.509 0.05 1 257 135 135 ASP H H 8.199 0.01 1 258 135 135 ASP N N 121.466 0.05 1 259 136 136 TYR H H 8.014 0.01 1 260 136 136 TYR N N 120.493 0.05 1 261 137 137 GLU H H 8.195 0.01 1 262 137 137 GLU N N 125.08 0.05 1 263 139 139 GLU H H 8.453 0.01 1 264 139 139 GLU N N 121.304 0.05 1 265 140 140 ALA H H 7.942 0.01 1 266 140 140 ALA N N 130.629 0.05 1 stop_ save_