data_19349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; mouse alpha synuclein T53A & N87S mutant- mouse/human chimera ; _BMRB_accession_number 19349 _BMRB_flat_file_name bmr19349.str _Entry_type original _Submission_date 2013-07-09 _Accession_date 2013-07-09 _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 Baum Jean . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "13C chemical shifts" 382 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19337 'aSyn monomer' 19338 'aSyn A53T monomer' 19344 'aSyn S87N monomer' 19345 'aSyn A53T&S87N monomer' 19346 'aSyn mouse monomer' 19347 'aSyn mouse_T53A monomer' 19348 'aSyn mouse_N87S monomer' 19350 'acetylated aSyn monomer' 19351 'acetylated aSyn A53T monomer' stop_ _Original_release_date 2013-09-25 save_ ############################# # Citation for this entry # ############################# save_asyn_mouse_T53A-N87S_PBS _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mechanistic Insight into the Relationship between N-Terminal Acetylation of -Synuclein and Fibril Formation Rates by NMR and Fluorescence.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24058647 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kang Lijuan . . 2 Janowska Maria K. . 3 Moriarty Gina M. . 4 Baum Jean . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e75018 _Page_last e75018 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'aSyn mouse_T53A&N87S monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'aSyn mouse_T53A&N87S monomer' $aSyn_mouse_T53A-N87S 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_aSyn_mouse_T53A-N87S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aSyn_mouse_T53A&N87S _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; DVFMKGLSKAKEGVVAAAEK TKQGVAEAAGKTKEGVLYVG SKTKEGVVHGVATVAEKTKE QVTNVGGAVVTGVTAVAQKT VEGAGSIAAATGFVKKDQMG KGEEGYPQEGILEDMPVDPG SEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASP 2 3 VAL 3 4 PHE 4 5 MET 5 6 LYS 6 7 GLY 7 8 LEU 8 9 SER 9 10 LYS 10 11 ALA 11 12 LYS 12 13 GLU 13 14 GLY 14 15 VAL 15 16 VAL 16 17 ALA 17 18 ALA 18 19 ALA 19 20 GLU 20 21 LYS 21 22 THR 22 23 LYS 23 24 GLN 24 25 GLY 25 26 VAL 26 27 ALA 27 28 GLU 28 29 ALA 29 30 ALA 30 31 GLY 31 32 LYS 32 33 THR 33 34 LYS 34 35 GLU 35 36 GLY 36 37 VAL 37 38 LEU 38 39 TYR 39 40 VAL 40 41 GLY 41 42 SER 42 43 LYS 43 44 THR 44 45 LYS 45 46 GLU 46 47 GLY 47 48 VAL 48 49 VAL 49 50 HIS 50 51 GLY 51 52 VAL 52 53 ALA 53 54 THR 54 55 VAL 55 56 ALA 56 57 GLU 57 58 LYS 58 59 THR 59 60 LYS 60 61 GLU 61 62 GLN 62 63 VAL 63 64 THR 64 65 ASN 65 66 VAL 66 67 GLY 67 68 GLY 68 69 ALA 69 70 VAL 70 71 VAL 71 72 THR 72 73 GLY 73 74 VAL 74 75 THR 75 76 ALA 76 77 VAL 77 78 ALA 78 79 GLN 79 80 LYS 80 81 THR 81 82 VAL 82 83 GLU 83 84 GLY 84 85 ALA 85 86 GLY 86 87 SER 87 88 ILE 88 89 ALA 89 90 ALA 90 91 ALA 91 92 THR 92 93 GLY 93 94 PHE 94 95 VAL 95 96 LYS 96 97 LYS 97 98 ASP 98 99 GLN 99 100 MET 100 101 GLY 101 102 LYS 102 103 GLY 103 104 GLU 104 105 GLU 105 106 GLY 106 107 TYR 107 108 PRO 108 109 GLN 109 110 GLU 110 111 GLY 111 112 ILE 112 113 LEU 113 114 GLU 114 115 ASP 115 116 MET 116 117 PRO 117 118 VAL 118 119 ASP 119 120 PRO 120 121 GLY 121 122 SER 122 123 GLU 123 124 ALA 124 125 TYR 125 126 GLU 126 127 MET 127 128 PRO 128 129 SER 129 130 GLU 130 131 GLU 131 132 GLY 132 133 TYR 133 134 GLN 134 135 ASP 135 136 TYR 136 137 GLU 137 138 PRO 138 139 GLU 139 140 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 18232 mouse_alpha-synuclein 100.00 140 98.56 99.28 1.19e-86 BMRB 19346 aSyn_mouse 100.00 140 98.56 99.28 1.19e-86 BMRB 19347 aSyn_mouse_T53A 100.00 140 99.28 100.00 2.76e-87 BMRB 19348 aSyn_mouse_N87S 100.00 139 99.28 99.28 4.76e-87 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.66 122 98.02 99.01 9.22e-56 DBJ BAE33670 "unnamed protein product [Mus musculus]" 100.00 140 98.56 99.28 1.19e-86 GB AAB20688 "synuclein SYN1 [Rattus sp.]" 100.00 140 97.84 98.56 5.03e-86 GB AAC00521 "alpha-synuclein [Mus musculus]" 100.00 140 97.84 98.56 6.39e-86 GB AAC16026 "synuclein 1 [Rattus norvegicus]" 100.00 140 97.84 98.56 5.03e-86 GB AAD11254 "alpha-synuclein [Mus musculus]" 100.00 140 98.56 99.28 1.19e-86 GB AAD56907 "alpha-synuclein [Mus musculus]" 100.00 140 98.56 99.28 1.19e-86 REF NP_001035916 "alpha-synuclein [Mus musculus]" 100.00 140 98.56 99.28 1.19e-86 REF NP_033247 "alpha-synuclein [Mus musculus]" 100.00 140 98.56 99.28 1.19e-86 REF NP_062042 "alpha-synuclein [Rattus norvegicus]" 100.00 140 97.84 98.56 5.03e-86 REF XP_003503776 "PREDICTED: alpha-synuclein [Cricetulus griseus]" 100.00 140 97.84 99.28 3.01e-86 REF XP_005360611 "PREDICTED: alpha-synuclein [Microtus ochrogaster]" 100.00 140 97.84 98.56 5.03e-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 98.56 99.28 1.19e-86 SP P37377 "RecName: Full=Alpha-synuclein" 100.00 140 97.84 98.56 5.03e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $aSyn_mouse_T53A-N87S 'House Mouse' 10090 Eukaryota Metazoa Mus musculus 'mouse sequence of aSyn with human mutation A53T & N87S' 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 $aSyn_mouse_T53A-N87S 'recombinant technology' . Escherichia coli . p7-T7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aSyn_mouse_T53A-N87S 350 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' Phosphate 10 mM 'natural abundance' NaCl 138 mM 'natural abundance' KCl 2 mM '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 Varian _Model INOVA _Field_strength 800 _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_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 'ionic strength' 150 . mM pH 7.4 . pH pressure 1 . atm temperature 273 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '3D HNCACB' '3D HN(CA)CO' '3D HNN' 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 'aSyn mouse_T53A&N87S monomer' _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 1 ASP C C 176.033 0.1 1 2 2 1 ASP CA C 54.319 0.1 1 3 2 1 ASP CB C 41.452 0.1 1 4 3 2 VAL H H 8.249 0.02 1 5 3 2 VAL C C 175.996 0.1 1 6 3 2 VAL CA C 62.572 0.1 1 7 3 2 VAL CB C 32.519 0.1 1 8 3 2 VAL N N 120.347 0.07 1 9 4 3 PHE H H 8.361 0.02 1 10 4 3 PHE C C 175.909 0.1 1 11 4 3 PHE CA C 57.961 0.1 1 12 4 3 PHE CB C 39.309 0.1 1 13 4 3 PHE N N 123.492 0.07 1 14 5 4 MET H H 8.236 0.02 1 15 5 4 MET C C 176.010 0.1 1 16 5 4 MET CA C 55.381 0.1 1 17 5 4 MET CB C 32.723 0.1 1 18 5 4 MET N N 122.281 0.07 1 19 6 5 LYS C C 177.185 0.1 1 20 6 5 LYS CA C 56.672 0.1 1 21 6 5 LYS CB C 32.810 0.1 1 22 7 6 GLY C C 174.222 0.1 1 23 7 6 GLY CA C 45.269 0.1 1 24 8 7 LEU H H 8.073 0.02 1 25 8 7 LEU C C 177.679 0.1 1 26 8 7 LEU CA C 55.161 0.1 1 27 8 7 LEU CB C 42.518 0.1 1 28 8 7 LEU N N 121.600 0.07 1 29 9 8 SER H H 8.338 0.02 1 30 9 8 SER C C 174.585 0.1 1 31 9 8 SER CA C 58.395 0.1 1 32 9 8 SER CB C 63.694 0.1 1 33 9 8 SER N N 116.736 0.07 1 34 10 9 LYS CA C 56.456 0.1 1 35 10 9 LYS CB C 32.917 0.1 1 36 11 10 ALA H H 8.324 0.02 1 37 11 10 ALA C C 177.940 0.1 1 38 11 10 ALA CA C 52.600 0.1 1 39 11 10 ALA CB C 19.070 0.1 1 40 11 10 ALA N N 125.383 0.07 1 41 12 11 LYS H H 8.361 0.02 1 42 12 11 LYS C C 176.712 0.1 1 43 12 11 LYS CA C 56.411 0.1 1 44 12 11 LYS CB C 32.953 0.1 1 45 12 11 LYS N N 120.930 0.07 1 46 14 13 GLY C C 174.051 0.1 1 47 14 13 GLY CA C 45.226 0.1 1 48 15 14 VAL H H 8.005 0.02 1 49 15 14 VAL C C 176.491 0.1 1 50 15 14 VAL CA C 62.450 0.1 1 51 15 14 VAL CB C 32.721 0.1 1 52 15 14 VAL N N 120.154 0.07 1 53 16 15 VAL H H 8.317 0.02 1 54 16 15 VAL C C 176.026 0.1 1 55 16 15 VAL CA C 62.333 0.1 1 56 16 15 VAL CB C 32.897 0.1 1 57 16 15 VAL N N 125.322 0.07 1 58 17 16 ALA H H 8.472 0.02 1 59 17 16 ALA C C 177.698 0.1 1 60 17 16 ALA CA C 52.587 0.1 1 61 17 16 ALA CB C 19.163 0.1 1 62 17 16 ALA N N 128.523 0.07 1 63 18 17 ALA H H 8.338 0.02 1 64 18 17 ALA C C 177.938 0.1 1 65 18 17 ALA CA C 52.666 0.1 1 66 18 17 ALA CB C 19.136 0.1 1 67 18 17 ALA N N 123.751 0.07 1 68 19 18 ALA H H 8.288 0.02 1 69 19 18 ALA C C 178.221 0.1 1 70 19 18 ALA CA C 52.753 0.1 1 71 19 18 ALA CB C 19.005 0.1 1 72 19 18 ALA N N 123.129 0.07 1 73 20 19 GLU H H 8.358 0.02 1 74 20 19 GLU C C 176.966 0.1 1 75 20 19 GLU CA C 56.739 0.1 1 76 20 19 GLU CB C 30.176 0.1 1 77 20 19 GLU N N 120.145 0.07 1 78 21 20 LYS H H 8.363 0.02 1 79 21 20 LYS C C 177.179 0.1 1 80 21 20 LYS CA C 56.699 0.1 1 81 21 20 LYS CB C 32.897 0.1 1 82 21 20 LYS N N 122.317 0.07 1 83 22 21 THR H H 8.154 0.02 1 84 22 21 THR C C 174.723 0.1 1 85 22 21 THR CA C 62.364 0.1 1 86 22 21 THR CB C 69.767 0.1 1 87 22 21 THR N N 115.302 0.07 1 88 23 22 LYS H H 8.373 0.02 1 89 23 22 LYS C C 176.711 0.1 1 90 23 22 LYS CA C 56.780 0.1 1 91 23 22 LYS CB C 32.831 0.1 1 92 23 22 LYS N N 123.812 0.07 1 93 24 23 GLN H H 8.452 0.02 1 94 24 23 GLN C C 176.621 0.1 1 95 24 23 GLN CA C 56.157 0.1 1 96 24 23 GLN CB C 29.521 0.1 1 97 24 23 GLN N N 121.812 0.07 1 98 25 24 GLY H H 8.511 0.02 1 99 25 24 GLY C C 174.278 0.1 1 100 25 24 GLY CA C 45.176 0.1 1 101 25 24 GLY N N 110.593 0.07 1 102 26 25 VAL H H 8.035 0.02 1 103 26 25 VAL C C 176.399 0.1 1 104 26 25 VAL CA C 62.594 0.1 1 105 26 25 VAL CB C 32.897 0.1 1 106 26 25 VAL N N 119.849 0.07 1 107 27 26 ALA H H 8.454 0.02 1 108 27 26 ALA C C 178.157 0.1 1 109 27 26 ALA CA C 52.809 0.1 1 110 27 26 ALA CB C 19.096 0.1 1 111 27 26 ALA N N 127.465 0.07 1 112 28 27 GLU H H 8.429 0.02 1 113 28 27 GLU C C 176.691 0.1 1 114 28 27 GLU CA C 56.846 0.1 1 115 28 27 GLU CB C 30.191 0.1 1 116 28 27 GLU N N 120.633 0.07 1 117 29 28 ALA H H 8.326 0.02 1 118 29 28 ALA C C 177.772 0.1 1 119 29 28 ALA CA C 52.666 0.1 1 120 29 28 ALA CB C 19.311 0.1 1 121 29 28 ALA N N 125.123 0.07 1 122 30 29 ALA H H 8.260 0.02 1 123 30 29 ALA C C 178.495 0.1 1 124 30 29 ALA CA C 52.789 0.1 1 125 30 29 ALA CB C 18.999 0.1 1 126 30 29 ALA N N 123.099 0.07 1 127 31 30 GLY H H 8.343 0.02 1 128 31 30 GLY C C 174.237 0.1 1 129 31 30 GLY CA C 45.343 0.1 1 130 31 30 GLY N N 107.835 0.07 1 131 32 31 LYS H H 8.133 0.02 1 132 32 31 LYS C C 177.031 0.1 1 133 32 31 LYS CA C 56.239 0.1 1 134 32 31 LYS CB C 33.196 0.1 1 135 32 31 LYS N N 120.754 0.07 1 136 33 32 THR H H 8.255 0.02 1 137 33 32 THR C C 174.680 0.1 1 138 33 32 THR CA C 62.059 0.1 1 139 33 32 THR CB C 69.909 0.1 1 140 33 32 THR N N 115.644 0.07 1 141 34 33 LYS H H 8.463 0.02 1 142 34 33 LYS C C 176.528 0.1 1 143 34 33 LYS CA C 56.585 0.1 1 144 34 33 LYS CB C 32.842 0.1 1 145 34 33 LYS N N 123.814 0.07 1 146 35 34 GLU H H 8.466 0.02 1 147 35 34 GLU C C 176.997 0.1 1 148 35 34 GLU CA C 56.867 0.1 1 149 35 34 GLU CB C 30.130 0.1 1 150 35 34 GLU N N 122.210 0.07 1 151 36 35 GLY H H 8.467 0.02 1 152 36 35 GLY CA C 45.263 0.1 1 153 36 35 GLY N N 110.056 0.07 1 154 37 36 VAL H H 7.931 0.02 1 155 37 36 VAL C C 175.944 0.1 1 156 37 36 VAL CA C 62.333 0.1 1 157 37 36 VAL CB C 32.810 0.1 1 158 37 36 VAL N N 119.597 0.07 1 159 38 37 LEU H H 8.307 0.02 1 160 38 37 LEU C C 176.682 0.1 1 161 38 37 LEU CA C 54.957 0.1 1 162 38 37 LEU CB C 42.564 0.1 1 163 38 37 LEU N N 125.873 0.07 1 164 39 38 TYR H H 8.294 0.02 1 165 39 38 TYR C C 175.609 0.1 1 166 39 38 TYR CA C 58.047 0.1 1 167 39 38 TYR CB C 38.838 0.1 1 168 39 38 TYR N N 122.510 0.07 1 169 40 39 VAL H H 8.102 0.02 1 170 40 39 VAL C C 176.181 0.1 1 171 40 39 VAL CA C 62.183 0.1 1 172 40 39 VAL CB C 32.840 0.1 1 173 40 39 VAL N N 123.370 0.07 1 174 41 40 GLY H H 8.071 0.02 1 175 41 40 GLY C C 173.974 0.1 1 176 41 40 GLY CA C 45.176 0.1 1 177 41 40 GLY N N 112.207 0.07 1 178 42 41 SER CA C 58.309 0.1 1 179 42 41 SER CB C 63.752 0.1 1 180 43 42 LYS C C 176.895 0.1 1 181 43 42 LYS CA C 56.408 0.1 1 182 43 42 LYS CB C 32.973 0.1 1 183 44 43 THR H H 8.204 0.02 1 184 44 43 THR C C 174.632 0.1 1 185 44 43 THR CA C 61.965 0.1 1 186 44 43 THR CB C 69.909 0.1 1 187 44 43 THR N N 115.529 0.07 1 188 45 44 LYS H H 8.494 0.02 1 189 45 44 LYS CA C 56.411 0.1 1 190 45 44 LYS CB C 33.158 0.1 1 191 45 44 LYS N N 123.885 0.07 1 192 47 46 GLY C C 173.875 0.1 1 193 47 46 GLY CA C 45.194 0.1 1 194 48 47 VAL H H 7.935 0.02 1 195 48 47 VAL C C 176.026 0.1 1 196 48 47 VAL CA C 62.432 0.1 1 197 48 47 VAL CB C 32.795 0.1 1 198 48 47 VAL N N 119.999 0.07 1 199 49 48 VAL H H 8.312 0.02 1 200 49 48 VAL C C 175.876 0.1 1 201 49 48 VAL CA C 62.200 0.1 1 202 49 48 VAL CB C 32.742 0.1 1 203 49 48 VAL N N 125.258 0.07 1 204 50 49 HIS H H 8.514 0.02 1 205 50 49 HIS C C 175.836 0.1 1 206 50 49 HIS CA C 56.418 0.1 1 207 50 49 HIS CB C 31.074 0.1 1 208 50 49 HIS N N 124.784 0.07 1 209 51 50 GLY H H 8.436 0.02 1 210 51 50 GLY C C 173.826 0.1 1 211 51 50 GLY CA C 45.250 0.1 1 212 51 50 GLY N N 110.566 0.07 1 213 52 51 VAL H H 8.054 0.02 1 214 52 51 VAL C C 175.966 0.1 1 215 52 51 VAL CA C 62.036 0.1 1 216 52 51 VAL CB C 32.912 0.1 1 217 52 51 VAL N N 119.596 0.07 1 218 53 52 ALA H H 8.513 0.02 1 219 53 52 ALA C C 177.865 0.1 1 220 53 52 ALA CA C 52.490 0.1 1 221 53 52 ALA CB C 19.230 0.1 1 222 53 52 ALA N N 128.221 0.07 1 223 54 53 THR H H 8.243 0.02 1 224 54 53 THR C C 174.575 0.1 1 225 54 53 THR CA C 61.920 0.1 1 226 54 53 THR CB C 69.993 0.1 1 227 54 53 THR N N 114.892 0.07 1 228 55 54 VAL H H 8.255 0.02 1 229 55 54 VAL C C 175.884 0.1 1 230 55 54 VAL CA C 62.324 0.1 1 231 55 54 VAL CB C 32.801 0.1 1 232 55 54 VAL N N 123.115 0.07 1 233 56 55 ALA H H 8.455 0.02 1 234 56 55 ALA C C 177.807 0.1 1 235 56 55 ALA CA C 52.519 0.1 1 236 56 55 ALA CB C 19.058 0.1 1 237 56 55 ALA N N 128.155 0.07 1 238 57 56 GLU H H 8.402 0.02 1 239 57 56 GLU C C 176.732 0.1 1 240 57 56 GLU CA C 56.673 0.1 1 241 57 56 GLU CB C 30.375 0.1 1 242 57 56 GLU N N 120.954 0.07 1 243 58 57 LYS H H 8.457 0.02 1 244 58 57 LYS C C 177.006 0.1 1 245 58 57 LYS CA C 56.585 0.1 1 246 58 57 LYS CB C 33.071 0.1 1 247 58 57 LYS N N 122.861 0.07 1 248 59 58 THR H H 8.234 0.02 1 249 59 58 THR C C 174.670 0.1 1 250 59 58 THR CA C 62.086 0.1 1 251 59 58 THR CB C 69.767 0.1 1 252 59 58 THR N N 115.986 0.07 1 253 60 59 LYS H H 8.412 0.02 1 254 60 59 LYS CA C 56.712 0.1 1 255 60 59 LYS CB C 32.984 0.1 1 256 60 59 LYS N N 123.733 0.07 1 257 62 61 GLN H H 8.452 0.02 1 258 62 61 GLN C C 175.995 0.1 1 259 62 61 GLN CA C 55.854 0.1 1 260 62 61 GLN CB C 29.515 0.1 1 261 62 61 GLN N N 121.812 0.07 1 262 63 62 VAL H H 8.312 0.02 1 263 63 62 VAL C C 176.369 0.1 1 264 63 62 VAL CA C 62.373 0.1 1 265 63 62 VAL CB C 32.897 0.1 1 266 63 62 VAL N N 121.993 0.07 1 267 64 63 THR H H 8.328 0.02 1 268 64 63 THR C C 174.070 0.1 1 269 64 63 THR CA C 61.909 0.1 1 270 64 63 THR CB C 69.822 0.1 1 271 64 63 THR N N 118.142 0.07 1 272 65 64 ASN H H 8.553 0.02 1 273 65 64 ASN C C 175.267 0.1 1 274 65 64 ASN CA C 53.133 0.1 1 275 65 64 ASN CB C 38.934 0.1 1 276 65 64 ASN N N 121.775 0.07 1 277 66 65 VAL H H 8.263 0.02 1 278 66 65 VAL C C 176.890 0.1 1 279 66 65 VAL CA C 62.686 0.1 1 280 66 65 VAL CB C 32.441 0.1 1 281 66 65 VAL N N 120.773 0.07 1 282 67 66 GLY H H 8.575 0.02 1 283 67 66 GLY C C 174.690 0.1 1 284 67 66 GLY CA C 45.350 0.1 1 285 67 66 GLY N N 112.671 0.07 1 286 68 67 GLY H H 8.257 0.02 1 287 68 67 GLY C C 173.758 0.1 1 288 68 67 GLY CA C 45.089 0.1 1 289 68 67 GLY N N 108.876 0.07 1 290 69 68 ALA H H 8.186 0.02 1 291 69 68 ALA C C 177.684 0.1 1 292 69 68 ALA CA C 52.317 0.1 1 293 69 68 ALA CB C 19.400 0.1 1 294 69 68 ALA N N 123.816 0.07 1 295 70 69 VAL H H 8.237 0.02 1 296 70 69 VAL C C 176.363 0.1 1 297 70 69 VAL CA C 62.410 0.1 1 298 70 69 VAL CB C 32.621 0.1 1 299 70 69 VAL N N 120.541 0.07 1 300 71 70 VAL H H 8.417 0.02 1 301 71 70 VAL C C 176.316 0.1 1 302 71 70 VAL CA C 62.202 0.1 1 303 71 70 VAL CB C 32.776 0.1 1 304 71 70 VAL N N 125.444 0.07 1 305 72 71 THR H H 8.333 0.02 1 306 72 71 THR C C 174.934 0.1 1 307 72 71 THR CA C 61.931 0.1 1 308 72 71 THR CB C 69.909 0.1 1 309 72 71 THR N N 118.681 0.07 1 310 73 72 GLY H H 8.463 0.02 1 311 73 72 GLY C C 174.046 0.1 1 312 73 72 GLY CA C 45.274 0.1 1 313 73 72 GLY N N 111.395 0.07 1 314 74 73 VAL H H 8.103 0.02 1 315 74 73 VAL C C 176.584 0.1 1 316 74 73 VAL CA C 62.300 0.1 1 317 74 73 VAL CB C 32.813 0.1 1 318 74 73 VAL N N 119.561 0.07 1 319 75 74 THR H H 8.324 0.02 1 320 75 74 THR C C 174.106 0.1 1 321 75 74 THR CA C 62.059 0.1 1 322 75 74 THR CB C 69.909 0.1 1 323 75 74 THR N N 118.977 0.07 1 324 76 75 ALA H H 8.396 0.02 1 325 76 75 ALA C C 177.596 0.1 1 326 76 75 ALA CA C 52.432 0.1 1 327 76 75 ALA CB C 19.240 0.1 1 328 76 75 ALA N N 127.451 0.07 1 329 77 76 VAL H H 8.161 0.02 1 330 77 76 VAL C C 176.046 0.1 1 331 77 76 VAL CA C 62.204 0.1 1 332 77 76 VAL CB C 32.800 0.1 1 333 77 76 VAL N N 120.111 0.07 1 334 78 77 ALA H H 8.436 0.02 1 335 78 77 ALA C C 177.660 0.1 1 336 78 77 ALA CA C 52.511 0.1 1 337 78 77 ALA CB C 19.135 0.1 1 338 78 77 ALA N N 128.188 0.07 1 339 79 78 GLN H H 8.415 0.02 1 340 79 78 GLN C C 175.975 0.1 1 341 79 78 GLN CA C 55.751 0.1 1 342 79 78 GLN CB C 29.609 0.1 1 343 79 78 GLN N N 120.379 0.07 1 344 80 79 LYS H H 8.459 0.02 1 345 80 79 LYS C C 176.714 0.1 1 346 80 79 LYS CA C 56.447 0.1 1 347 80 79 LYS CB C 33.158 0.1 1 348 80 79 LYS N N 123.317 0.07 1 349 81 80 THR H H 8.316 0.02 1 350 81 80 THR C C 174.468 0.1 1 351 81 80 THR CA C 61.897 0.1 1 352 81 80 THR CB C 69.822 0.1 1 353 81 80 THR N N 116.960 0.07 1 354 82 81 VAL H H 8.327 0.02 1 355 82 81 VAL C C 176.177 0.1 1 356 82 81 VAL CA C 62.303 0.1 1 357 82 81 VAL CB C 32.737 0.1 1 358 82 81 VAL N N 123.088 0.07 1 359 83 82 GLU H H 8.594 0.02 1 360 83 82 GLU C C 177.062 0.1 1 361 83 82 GLU CA C 56.757 0.1 1 362 83 82 GLU CB C 30.369 0.1 1 363 83 82 GLU N N 125.385 0.07 1 364 84 83 GLY H H 8.538 0.02 1 365 84 83 GLY C C 174.176 0.1 1 366 84 83 GLY CA C 45.350 0.1 1 367 84 83 GLY N N 110.760 0.07 1 368 85 84 ALA H H 8.285 0.02 1 369 85 84 ALA C C 178.522 0.1 1 370 85 84 ALA CA C 52.925 0.1 1 371 85 84 ALA CB C 19.311 0.1 1 372 85 84 ALA N N 124.007 0.07 1 373 86 85 GLY H H 8.516 0.02 1 374 86 85 GLY C C 174.330 0.1 1 375 86 85 GLY CA C 45.348 0.1 1 376 86 85 GLY N N 108.230 0.07 1 377 87 86 SER H H 8.174 0.02 1 378 87 86 SER C C 174.746 0.1 1 379 87 86 SER CA C 58.325 0.1 1 380 87 86 SER CB C 63.898 0.1 1 381 87 86 SER N N 115.748 0.07 1 382 88 87 ILE H H 8.215 0.02 1 383 88 87 ILE C C 176.298 0.1 1 384 88 87 ILE CA C 61.292 0.1 1 385 88 87 ILE CB C 38.545 0.1 1 386 88 87 ILE N N 122.820 0.07 1 387 89 88 ALA H H 8.376 0.02 1 388 89 88 ALA C C 177.591 0.1 1 389 89 88 ALA CA C 52.579 0.1 1 390 89 88 ALA CB C 19.135 0.1 1 391 89 88 ALA N N 128.108 0.07 1 392 90 89 ALA H H 8.230 0.02 1 393 90 89 ALA C C 177.750 0.1 1 394 90 89 ALA CA C 52.530 0.1 1 395 90 89 ALA CB C 19.112 0.1 1 396 90 89 ALA N N 123.392 0.07 1 397 91 90 ALA H H 8.314 0.02 1 398 91 90 ALA C C 178.159 0.1 1 399 91 90 ALA CA C 52.614 0.1 1 400 91 90 ALA CB C 19.048 0.1 1 401 91 90 ALA N N 123.469 0.07 1 402 92 91 THR H H 8.112 0.02 1 403 92 91 THR C C 175.179 0.1 1 404 92 91 THR CA C 61.950 0.1 1 405 92 91 THR CB C 69.773 0.1 1 406 92 91 THR N N 112.665 0.07 1 407 93 92 GLY H H 8.332 0.02 1 408 93 92 GLY C C 173.642 0.1 1 409 93 92 GLY CA C 45.215 0.1 1 410 93 92 GLY N N 110.742 0.07 1 411 94 93 PHE H H 8.098 0.02 1 412 94 93 PHE C C 175.501 0.1 1 413 94 93 PHE CA C 57.814 0.1 1 414 94 93 PHE CB C 39.654 0.1 1 415 94 93 PHE N N 120.341 0.07 1 416 95 94 VAL H H 8.078 0.02 1 417 95 94 VAL C C 175.435 0.1 1 418 95 94 VAL CA C 62.007 0.1 1 419 95 94 VAL CB C 33.115 0.1 1 420 95 94 VAL N N 123.770 0.07 1 421 96 95 LYS H H 8.414 0.02 1 422 96 95 LYS C C 176.521 0.1 1 423 96 95 LYS CA C 56.387 0.1 1 424 96 95 LYS CB C 33.066 0.1 1 425 96 95 LYS N N 126.403 0.07 1 426 97 96 LYS H H 8.488 0.02 1 427 97 96 LYS C C 176.415 0.1 1 428 97 96 LYS CA C 56.411 0.1 1 429 97 96 LYS CB C 33.090 0.1 1 430 97 96 LYS N N 123.900 0.07 1 431 98 97 ASP H H 8.434 0.02 1 432 98 97 ASP C C 176.287 0.1 1 433 98 97 ASP CA C 54.487 0.1 1 434 98 97 ASP CB C 41.017 0.1 1 435 98 97 ASP N N 121.233 0.07 1 436 99 98 GLN H H 8.370 0.02 1 437 99 98 GLN C C 176.128 0.1 1 438 99 98 GLN CA C 56.062 0.1 1 439 99 98 GLN CB C 29.374 0.1 1 440 99 98 GLN N N 120.186 0.07 1 441 100 99 MET H H 8.432 0.02 1 442 100 99 MET C C 176.843 0.1 1 443 100 99 MET CA C 55.801 0.1 1 444 100 99 MET CB C 32.897 0.1 1 445 100 99 MET N N 120.983 0.07 1 446 101 100 GLY C C 174.122 0.1 1 447 101 100 GLY CA C 45.311 0.1 1 448 102 101 LYS H H 8.292 0.02 1 449 102 101 LYS C C 177.327 0.1 1 450 102 101 LYS CA C 56.363 0.1 1 451 102 101 LYS CB C 32.984 0.1 1 452 102 101 LYS N N 120.879 0.07 1 453 103 102 GLY H H 8.564 0.02 1 454 103 102 GLY C C 174.343 0.1 1 455 103 102 GLY CA C 45.328 0.1 1 456 103 102 GLY N N 110.642 0.07 1 457 104 103 GLU H H 8.348 0.02 1 458 104 103 GLU C C 176.781 0.1 1 459 104 103 GLU CA C 56.438 0.1 1 460 104 103 GLU CB C 30.331 0.1 1 461 104 103 GLU N N 120.665 0.07 1 462 105 104 GLU H H 8.608 0.02 1 463 105 104 GLU C C 176.935 0.1 1 464 105 104 GLU CA C 56.965 0.1 1 465 105 104 GLU CB C 30.045 0.1 1 466 105 104 GLU N N 121.794 0.07 1 467 106 105 GLY H H 8.396 0.02 1 468 106 105 GLY C C 173.467 0.1 1 469 106 105 GLY CA C 45.030 0.1 1 470 106 105 GLY N N 109.614 0.07 1 471 107 106 TYR H H 8.047 0.02 1 472 107 106 TYR C C 174.076 0.1 1 473 107 106 TYR CA C 55.801 0.1 1 474 107 106 TYR CB C 38.104 0.1 1 475 107 106 TYR N N 121.302 0.07 1 476 108 107 PRO C C 176.901 0.1 1 477 108 107 PRO CA C 63.225 0.1 1 478 108 107 PRO CB C 31.995 0.1 1 479 109 108 GLN H H 8.562 0.02 1 480 109 108 GLN C C 176.077 0.1 1 481 109 108 GLN CA C 55.847 0.1 1 482 109 108 GLN CB C 29.593 0.1 1 483 109 108 GLN N N 121.314 0.07 1 484 110 109 GLU H H 8.554 0.02 1 485 110 109 GLU C C 176.877 0.1 1 486 110 109 GLU CA C 56.672 0.1 1 487 110 109 GLU CB C 30.633 0.1 1 488 110 109 GLU N N 122.284 0.07 1 489 111 110 GLY H H 8.504 0.02 1 490 111 110 GLY C C 173.753 0.1 1 491 111 110 GLY CA C 45.176 0.1 1 492 111 110 GLY N N 110.263 0.07 1 493 112 111 ILE H H 8.000 0.02 1 494 112 111 ILE C C 176.270 0.1 1 495 112 111 ILE CA C 60.905 0.1 1 496 112 111 ILE CB C 38.569 0.1 1 497 112 111 ILE N N 120.148 0.07 1 498 113 112 LEU H H 8.429 0.02 1 499 113 112 LEU C C 177.184 0.1 1 500 113 112 LEU CA C 54.986 0.1 1 501 113 112 LEU CB C 42.267 0.1 1 502 113 112 LEU N N 127.069 0.07 1 503 114 113 GLU H H 8.448 0.02 1 504 114 113 GLU C C 175.906 0.1 1 505 114 113 GLU CA C 56.388 0.1 1 506 114 113 GLU CB C 30.459 0.1 1 507 114 113 GLU N N 122.303 0.07 1 508 115 114 ASP H H 8.384 0.02 1 509 115 114 ASP C C 175.803 0.1 1 510 115 114 ASP CA C 54.320 0.1 1 511 115 114 ASP CB C 41.161 0.1 1 512 115 114 ASP N N 121.454 0.07 1 513 116 115 MET H H 8.274 0.02 1 514 116 115 MET C C 174.090 0.1 1 515 116 115 MET CA C 53.362 0.1 1 516 116 115 MET CB C 32.549 0.1 1 517 116 115 MET N N 122.046 0.07 1 518 117 116 PRO C C 176.766 0.1 1 519 117 116 PRO CA C 62.804 0.1 1 520 117 116 PRO CB C 32.054 0.1 1 521 118 117 VAL H H 8.329 0.02 1 522 118 117 VAL C C 175.826 0.1 1 523 118 117 VAL CA C 61.944 0.1 1 524 118 117 VAL CB C 32.907 0.1 1 525 118 117 VAL N N 120.972 0.07 1 526 119 118 ASP H H 8.574 0.02 1 527 119 118 ASP C C 174.872 0.1 1 528 119 118 ASP CA C 51.977 0.1 1 529 119 118 ASP CB C 41.287 0.1 1 530 119 118 ASP N N 126.159 0.07 1 531 120 119 PRO C C 177.657 0.1 1 532 120 119 PRO CA C 63.660 0.1 1 533 120 119 PRO CB C 32.059 0.1 1 534 121 120 GLY H H 8.566 0.02 1 535 121 120 GLY C C 174.585 0.1 1 536 121 120 GLY CA C 45.324 0.1 1 537 121 120 GLY N N 108.987 0.07 1 538 122 121 SER H H 8.124 0.02 1 539 122 121 SER C C 174.823 0.1 1 540 122 121 SER CA C 58.547 0.1 1 541 122 121 SER CB C 63.877 0.1 1 542 122 121 SER N N 115.704 0.07 1 543 123 122 GLU H H 8.543 0.02 1 544 123 122 GLU C C 176.177 0.1 1 545 123 122 GLU CA C 56.802 0.1 1 546 123 122 GLU CB C 30.008 0.1 1 547 123 122 GLU N N 122.971 0.07 1 548 124 123 ALA H H 8.219 0.02 1 549 124 123 ALA C C 177.181 0.1 1 550 124 123 ALA CA C 52.293 0.1 1 551 124 123 ALA CB C 19.228 0.1 1 552 124 123 ALA N N 124.433 0.07 1 553 125 124 TYR H H 8.030 0.02 1 554 125 124 TYR C C 175.349 0.1 1 555 125 124 TYR CA C 57.663 0.1 1 556 125 124 TYR CB C 38.883 0.1 1 557 125 124 TYR N N 119.927 0.07 1 558 126 125 GLU H H 8.158 0.02 1 559 126 125 GLU C C 175.473 0.1 1 560 126 125 GLU CA C 55.654 0.1 1 561 126 125 GLU CB C 30.761 0.1 1 562 126 125 GLU N N 123.841 0.07 1 563 127 126 MET H H 8.439 0.02 1 564 127 126 MET C C 174.261 0.1 1 565 127 126 MET CA C 53.301 0.1 1 566 127 126 MET CB C 32.462 0.1 1 567 127 126 MET N N 123.888 0.07 1 568 128 127 PRO C C 176.915 0.1 1 569 128 127 PRO CA C 63.030 0.1 1 570 128 127 PRO CB C 32.121 0.1 1 571 129 128 SER H H 8.510 0.02 1 572 129 128 SER C C 174.827 0.1 1 573 129 128 SER CA C 58.221 0.1 1 574 129 128 SER CB C 63.791 0.1 1 575 129 128 SER N N 116.835 0.07 1 576 130 129 GLU H H 8.598 0.02 1 577 130 129 GLU C C 176.552 0.1 1 578 130 129 GLU CA C 56.540 0.1 1 579 130 129 GLU CB C 30.320 0.1 1 580 130 129 GLU N N 123.257 0.07 1 581 131 130 GLU H H 8.488 0.02 1 582 131 130 GLU C C 177.004 0.1 1 583 131 130 GLU CA C 56.843 0.1 1 584 131 130 GLU CB C 30.130 0.1 1 585 131 130 GLU N N 122.047 0.07 1 586 132 131 GLY H H 8.434 0.02 1 587 132 131 GLY C C 173.865 0.1 1 588 132 131 GLY CA C 45.162 0.1 1 589 132 131 GLY N N 110.001 0.07 1 590 133 132 TYR H H 8.088 0.02 1 591 133 132 TYR C C 175.771 0.1 1 592 133 132 TYR CA C 58.222 0.1 1 593 133 132 TYR CB C 38.827 0.1 1 594 133 132 TYR N N 120.362 0.07 1 595 134 133 GLN H H 8.250 0.02 1 596 134 133 GLN C C 174.891 0.1 1 597 134 133 GLN CA C 55.365 0.1 1 598 134 133 GLN CB C 29.849 0.1 1 599 134 133 GLN N N 122.814 0.07 1 600 135 134 ASP H H 8.258 0.02 1 601 135 134 ASP C C 175.540 0.1 1 602 135 134 ASP CA C 54.255 0.1 1 603 135 134 ASP CB C 41.115 0.1 1 604 135 134 ASP N N 121.769 0.07 1 605 136 135 TYR H H 8.058 0.02 1 606 136 135 TYR C C 175.097 0.1 1 607 136 135 TYR CA C 57.528 0.1 1 608 136 135 TYR CB C 39.059 0.1 1 609 136 135 TYR N N 120.553 0.07 1 610 137 136 GLU H H 8.277 0.02 1 611 137 136 GLU C C 173.724 0.1 1 612 137 136 GLU CA C 53.566 0.1 1 613 137 136 GLU CB C 30.289 0.1 1 614 137 136 GLU N N 125.504 0.07 1 615 138 137 PRO C C 176.896 0.1 1 616 138 137 PRO CA C 62.963 0.1 1 617 138 137 PRO CB C 32.231 0.1 1 618 139 138 GLU H H 8.543 0.02 1 619 139 138 GLU C C 175.425 0.1 1 620 139 138 GLU CA C 56.600 0.1 1 621 139 138 GLU CB C 30.371 0.1 1 622 139 138 GLU N N 121.662 0.07 1 623 140 139 ALA H H 8.017 0.02 1 624 140 139 ALA CA C 53.801 0.1 1 625 140 139 ALA CB C 20.232 0.1 1 626 140 139 ALA N N 130.992 0.07 1 stop_ save_