data_19347 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; mouse alpha synuclein T53A mutant- mouse/human chimera ; _BMRB_accession_number 19347 _BMRB_flat_file_name bmr19347.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" 126 "13C chemical shifts" 389 "15N chemical shifts" 126 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&S97N monomer' 19346 'aSyn mouse monomer' 19348 'aSyn mouse_N87S monomer' 19349 '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_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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label aSyn_mouse_T53A $aSyn_mouse_T53A 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aSyn_mouse_T53A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGNIAAATGFVKKDQM GKGEEGYPQEGILEDMPVDP GSEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LEU 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 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 ASN 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 MET 101 GLY 102 LYS 103 GLY 104 GLU 105 GLU 106 GLY 107 TYR 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 GLY 122 SER 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 99.29 99.29 2.38e-88 BMRB 19346 aSyn_mouse 100.00 140 99.29 99.29 2.38e-88 BMRB 19348 aSyn_mouse_N87S 99.29 139 98.56 99.28 1.16e-86 BMRB 19349 aSyn_mouse_T53A&N87S 99.29 139 99.28 100.00 2.78e-87 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 99.02 99.02 1.43e-57 DBJ BAE33670 "unnamed protein product [Mus musculus]" 100.00 140 99.29 99.29 2.38e-88 GB AAB20688 "synuclein SYN1 [Rattus sp.]" 100.00 140 98.57 98.57 8.45e-88 GB AAC00521 "alpha-synuclein [Mus musculus]" 100.00 140 98.57 98.57 1.51e-87 GB AAC16026 "synuclein 1 [Rattus norvegicus]" 100.00 140 98.57 98.57 8.45e-88 GB AAD11254 "alpha-synuclein [Mus musculus]" 100.00 140 99.29 99.29 2.38e-88 GB AAD56907 "alpha-synuclein [Mus musculus]" 100.00 140 99.29 99.29 2.38e-88 REF NP_001035916 "alpha-synuclein [Mus musculus]" 100.00 140 99.29 99.29 2.38e-88 REF NP_033247 "alpha-synuclein [Mus musculus]" 100.00 140 99.29 99.29 2.38e-88 REF NP_062042 "alpha-synuclein [Rattus norvegicus]" 100.00 140 98.57 98.57 8.45e-88 REF XP_003503776 "PREDICTED: alpha-synuclein [Cricetulus griseus]" 100.00 140 98.57 99.29 5.96e-88 REF XP_005360611 "PREDICTED: alpha-synuclein [Microtus ochrogaster]" 100.00 140 98.57 98.57 8.45e-88 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 99.29 99.29 2.38e-88 SP P37377 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 98.57 8.45e-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 _Details $aSyn_mouse_T53A 'house mouse' 10090 Eukaryota Metazoa Mus musculus 'mouse sequence of aSyn with human T53A' 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 '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 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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units '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 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' '3D HNCACB' '3D HNN' '3D HN(CA)CO' 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 _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 176.004 0.1 1 2 2 2 ASP CA C 54.180 0.1 1 3 2 2 ASP CB C 41.529 0.1 1 4 3 3 VAL H H 8.256 0.02 1 5 3 3 VAL C C 175.968 0.1 1 6 3 3 VAL CA C 62.650 0.1 1 7 3 3 VAL CB C 32.596 0.1 1 8 3 3 VAL N N 120.365 0.07 1 9 4 4 PHE H H 8.364 0.02 1 10 4 4 PHE C C 175.889 0.1 1 11 4 4 PHE CA C 57.960 0.1 1 12 4 4 PHE CB C 39.367 0.1 1 13 4 4 PHE N N 123.495 0.07 1 14 5 5 MET H H 8.242 0.02 1 15 5 5 MET C C 175.992 0.1 1 16 5 5 MET CA C 55.289 0.1 1 17 5 5 MET CB C 32.629 0.1 1 18 5 5 MET N N 122.277 0.07 1 19 6 6 LYS H H 8.298 0.02 1 20 6 6 LYS C C 177.165 0.1 1 21 6 6 LYS CA C 56.671 0.1 1 22 6 6 LYS CB C 32.809 0.1 1 23 6 6 LYS N N 122.634 0.07 1 24 7 7 GLY C C 174.207 0.1 1 25 7 7 GLY CA C 45.346 0.1 1 26 8 8 LEU H H 8.082 0.02 1 27 8 8 LEU C C 177.660 0.1 1 28 8 8 LEU CA C 55.160 0.1 1 29 8 8 LEU CB C 42.517 0.1 1 30 8 8 LEU N N 121.598 0.07 1 31 9 9 SER H H 8.348 0.02 1 32 9 9 SER C C 174.576 0.1 1 33 9 9 SER CA C 58.394 0.1 1 34 9 9 SER CB C 63.693 0.1 1 35 9 9 SER N N 116.741 0.07 1 36 10 10 LYS C C 176.457 0.1 1 37 10 10 LYS CA C 56.247 0.1 1 38 10 10 LYS CB C 32.995 0.1 1 39 11 11 ALA H H 8.321 0.02 1 40 11 11 ALA C C 177.910 0.1 1 41 11 11 ALA CA C 52.677 0.1 1 42 11 11 ALA CB C 19.148 0.1 1 43 11 11 ALA N N 125.380 0.07 1 44 12 12 LYS H H 8.365 0.02 1 45 12 12 LYS C C 176.692 0.1 1 46 12 12 LYS CA C 56.410 0.1 1 47 12 12 LYS CB C 33.070 0.1 1 48 12 12 LYS N N 120.929 0.07 1 49 13 13 GLU H H 8.466 0.02 1 50 13 13 GLU N N 122.301 0.07 1 51 14 14 GLY C C 174.037 0.1 1 52 14 14 GLY CA C 45.303 0.1 1 53 15 15 VAL H H 8.002 0.02 1 54 15 15 VAL C C 176.469 0.1 1 55 15 15 VAL CA C 62.506 0.1 1 56 15 15 VAL CB C 32.720 0.1 1 57 15 15 VAL N N 120.178 0.07 1 58 16 16 VAL H H 8.333 0.02 1 59 16 16 VAL C C 175.998 0.1 1 60 16 16 VAL CA C 62.383 0.1 1 61 16 16 VAL CB C 32.896 0.1 1 62 16 16 VAL N N 125.352 0.07 1 63 17 17 ALA H H 8.474 0.02 1 64 17 17 ALA C C 177.661 0.1 1 65 17 17 ALA CA C 52.491 0.1 1 66 17 17 ALA CB C 19.083 0.1 1 67 17 17 ALA N N 128.526 0.07 1 68 18 18 ALA H H 8.340 0.02 1 69 18 18 ALA C C 177.902 0.1 1 70 18 18 ALA CA C 52.665 0.1 1 71 18 18 ALA CB C 19.135 0.1 1 72 18 18 ALA N N 123.740 0.07 1 73 19 19 ALA H H 8.304 0.02 1 74 19 19 ALA C C 178.200 0.1 1 75 19 19 ALA CA C 52.801 0.1 1 76 19 19 ALA CB C 19.083 0.1 1 77 19 19 ALA N N 123.121 0.07 1 78 20 20 GLU H H 8.360 0.02 1 79 20 20 GLU C C 176.946 0.1 1 80 20 20 GLU CA C 56.816 0.1 1 81 20 20 GLU CB C 30.254 0.1 1 82 20 20 GLU N N 120.142 0.07 1 83 21 21 LYS H H 8.366 0.02 1 84 21 21 LYS C C 177.154 0.1 1 85 21 21 LYS CA C 56.671 0.1 1 86 21 21 LYS CB C 32.896 0.1 1 87 21 21 LYS N N 122.319 0.07 1 88 22 22 THR H H 8.166 0.02 1 89 22 22 THR C C 174.691 0.1 1 90 22 22 THR CA C 62.332 0.1 1 91 22 22 THR CB C 69.734 0.1 1 92 22 22 THR N N 115.303 0.07 1 93 23 23 LYS H H 8.376 0.02 1 94 23 23 LYS C C 176.688 0.1 1 95 23 23 LYS CA C 56.497 0.1 1 96 23 23 LYS CB C 32.983 0.1 1 97 23 23 LYS N N 123.811 0.07 1 98 24 24 GLN H H 8.456 0.02 1 99 24 24 GLN C C 176.608 0.1 1 100 24 24 GLN CA C 56.335 0.1 1 101 24 24 GLN CB C 29.599 0.1 1 102 24 24 GLN N N 121.814 0.07 1 103 25 25 GLY H H 8.516 0.02 1 104 25 25 GLY C C 174.263 0.1 1 105 25 25 GLY CA C 45.175 0.1 1 106 25 25 GLY N N 110.577 0.07 1 107 26 26 VAL H H 8.043 0.02 1 108 26 26 VAL C C 176.377 0.1 1 109 26 26 VAL CA C 62.595 0.1 1 110 26 26 VAL CB C 32.801 0.1 1 111 26 26 VAL N N 119.860 0.07 1 112 27 27 ALA H H 8.456 0.02 1 113 27 27 ALA C C 178.132 0.1 1 114 27 27 ALA CA C 52.795 0.1 1 115 27 27 ALA CB C 19.042 0.1 1 116 27 27 ALA N N 127.465 0.07 1 117 28 28 GLU H H 8.434 0.02 1 118 28 28 GLU C C 176.659 0.1 1 119 28 28 GLU CA C 56.845 0.1 1 120 28 28 GLU CB C 30.190 0.1 1 121 28 28 GLU N N 120.625 0.07 1 122 29 29 ALA H H 8.330 0.02 1 123 29 29 ALA C C 177.748 0.1 1 124 29 29 ALA CA C 52.665 0.1 1 125 29 29 ALA CB C 19.310 0.1 1 126 29 29 ALA N N 125.088 0.07 1 127 30 30 ALA H H 8.267 0.02 1 128 30 30 ALA C C 178.472 0.1 1 129 30 30 ALA CA C 52.866 0.1 1 130 30 30 ALA CB C 19.076 0.1 1 131 30 30 ALA N N 123.112 0.07 1 132 31 31 GLY H H 8.344 0.02 1 133 31 31 GLY C C 174.215 0.1 1 134 31 31 GLY CA C 45.342 0.1 1 135 31 31 GLY N N 107.837 0.07 1 136 32 32 LYS H H 8.142 0.02 1 137 32 32 LYS C C 177.005 0.1 1 138 32 32 LYS CA C 56.238 0.1 1 139 32 32 LYS CB C 33.195 0.1 1 140 32 32 LYS N N 120.765 0.07 1 141 33 33 THR H H 8.261 0.02 1 142 33 33 THR C C 174.662 0.1 1 143 33 33 THR CA C 62.085 0.1 1 144 33 33 THR CB C 69.766 0.1 1 145 33 33 THR N N 115.644 0.07 1 146 34 34 LYS H H 8.489 0.02 1 147 34 34 LYS C C 176.499 0.1 1 148 34 34 LYS CA C 56.584 0.1 1 149 34 34 LYS CB C 33.157 0.1 1 150 34 34 LYS N N 123.872 0.07 1 151 35 35 GLU H H 8.477 0.02 1 152 35 35 GLU C C 176.961 0.1 1 153 35 35 GLU CA C 56.944 0.1 1 154 35 35 GLU CB C 30.208 0.1 1 155 35 35 GLU N N 122.179 0.07 1 156 36 36 GLY H H 8.463 0.02 1 157 36 36 GLY C C 174.021 0.1 1 158 36 36 GLY CA C 45.262 0.1 1 159 36 36 GLY N N 110.058 0.07 1 160 37 37 VAL H H 7.934 0.02 1 161 37 37 VAL C C 175.907 0.1 1 162 37 37 VAL CA C 62.332 0.1 1 163 37 37 VAL CB C 32.809 0.1 1 164 37 37 VAL N N 119.600 0.07 1 165 38 38 LEU H H 8.311 0.02 1 166 38 38 LEU C C 176.658 0.1 1 167 38 38 LEU CA C 54.956 0.1 1 168 38 38 LEU CB C 42.509 0.1 1 169 38 38 LEU N N 125.873 0.07 1 170 39 39 TYR H H 8.301 0.02 1 171 39 39 TYR C C 175.578 0.1 1 172 39 39 TYR CA C 57.902 0.1 1 173 39 39 TYR CB C 38.743 0.1 1 174 39 39 TYR N N 122.513 0.07 1 175 40 40 VAL H H 8.111 0.02 1 176 40 40 VAL C C 176.164 0.1 1 177 40 40 VAL CA C 62.182 0.1 1 178 40 40 VAL CB C 32.839 0.1 1 179 40 40 VAL N N 123.366 0.07 1 180 41 41 GLY H H 8.079 0.02 1 181 41 41 GLY C C 173.951 0.1 1 182 41 41 GLY CA C 45.175 0.1 1 183 41 41 GLY N N 112.177 0.07 1 184 42 42 SER H H 8.273 0.02 1 185 42 42 SER C C 174.731 0.1 1 186 42 42 SER CA C 58.386 0.1 1 187 42 42 SER CB C 63.829 0.1 1 188 42 42 SER N N 115.656 0.07 1 189 43 43 LYS C C 176.869 0.1 1 190 43 43 LYS CA C 56.278 0.1 1 191 43 43 LYS CB C 33.173 0.1 1 192 44 44 THR H H 8.212 0.02 1 193 44 44 THR C C 174.600 0.1 1 194 44 44 THR CA C 61.849 0.1 1 195 44 44 THR CB C 69.908 0.1 1 196 44 44 THR N N 115.513 0.07 1 197 45 45 LYS H H 8.463 0.02 1 198 45 45 LYS C C 176.484 0.1 1 199 45 45 LYS CA C 56.410 0.1 1 200 45 45 LYS CB C 33.157 0.1 1 201 45 45 LYS N N 123.855 0.07 1 202 46 46 GLU H H 8.491 0.02 1 203 46 46 GLU C C 176.946 0.1 1 204 46 46 GLU N N 122.226 0.07 1 205 47 47 GLY C C 173.865 0.1 1 206 47 47 GLY CA C 45.272 0.1 1 207 48 48 VAL H H 7.939 0.02 1 208 48 48 VAL C C 176.007 0.1 1 209 48 48 VAL CA C 62.244 0.1 1 210 48 48 VAL CB C 32.983 0.1 1 211 48 48 VAL N N 120.000 0.07 1 212 49 49 VAL H H 8.316 0.02 1 213 49 49 VAL C C 175.862 0.1 1 214 49 49 VAL CA C 62.170 0.1 1 215 49 49 VAL CB C 32.827 0.1 1 216 49 49 VAL N N 125.271 0.07 1 217 50 50 HIS H H 8.522 0.02 1 218 50 50 HIS C C 175.805 0.1 1 219 50 50 HIS CA C 56.306 0.1 1 220 50 50 HIS CB C 31.017 0.1 1 221 50 50 HIS N N 124.759 0.07 1 222 51 51 GLY H H 8.437 0.02 1 223 51 51 GLY C C 173.788 0.1 1 224 51 51 GLY CA C 45.001 0.1 1 225 51 51 GLY N N 110.636 0.07 1 226 52 52 VAL H H 8.063 0.02 1 227 52 52 VAL C C 175.941 0.1 1 228 52 52 VAL CA C 62.070 0.1 1 229 52 52 VAL CB C 32.896 0.1 1 230 52 52 VAL N N 119.600 0.07 1 231 53 53 ALA H H 8.518 0.02 1 232 53 53 ALA C C 177.842 0.1 1 233 53 53 ALA CA C 52.444 0.1 1 234 53 53 ALA CB C 19.322 0.1 1 235 53 53 ALA N N 128.227 0.07 1 236 54 54 THR H H 8.249 0.02 1 237 54 54 THR C C 174.546 0.1 1 238 54 54 THR CA C 61.845 0.1 1 239 54 54 THR CB C 69.904 0.1 1 240 54 54 THR N N 114.897 0.07 1 241 55 55 VAL H H 8.276 0.02 1 242 55 55 VAL C C 175.843 0.1 1 243 55 55 VAL CA C 62.244 0.1 1 244 55 55 VAL CB C 32.896 0.1 1 245 55 55 VAL N N 123.106 0.07 1 246 56 56 ALA H H 8.450 0.02 1 247 56 56 ALA C C 177.766 0.1 1 248 56 56 ALA CA C 52.404 0.1 1 249 56 56 ALA CB C 19.310 0.1 1 250 56 56 ALA N N 128.178 0.07 1 251 57 57 GLU H H 8.402 0.02 1 252 57 57 GLU C C 176.712 0.1 1 253 57 57 GLU CA C 56.661 0.1 1 254 57 57 GLU CB C 30.413 0.1 1 255 57 57 GLU N N 120.985 0.07 1 256 58 58 LYS H H 8.460 0.02 1 257 58 58 LYS C C 176.980 0.1 1 258 58 58 LYS CA C 56.584 0.1 1 259 58 58 LYS CB C 33.070 0.1 1 260 58 58 LYS N N 122.880 0.07 1 261 59 59 THR H H 8.242 0.02 1 262 59 59 THR C C 174.649 0.1 1 263 59 59 THR CA C 62.085 0.1 1 264 59 59 THR CB C 69.766 0.1 1 265 59 59 THR N N 115.984 0.07 1 266 60 60 LYS H H 8.418 0.02 1 267 60 60 LYS C C 176.678 0.1 1 268 60 60 LYS CA C 56.671 0.1 1 269 60 60 LYS CB C 32.983 0.1 1 270 60 60 LYS N N 123.764 0.07 1 271 61 61 GLU C C 176.451 0.1 1 272 62 62 GLN H H 8.456 0.02 1 273 62 62 GLN C C 175.973 0.1 1 274 62 62 GLN CA C 55.827 0.1 1 275 62 62 GLN CB C 29.518 0.1 1 276 62 62 GLN N N 121.814 0.07 1 277 63 63 VAL H H 8.315 0.02 1 278 63 63 VAL C C 176.354 0.1 1 279 63 63 VAL CA C 62.332 0.1 1 280 63 63 VAL CB C 32.896 0.1 1 281 63 63 VAL N N 122.039 0.07 1 282 64 64 THR H H 8.331 0.02 1 283 64 64 THR C C 174.058 0.1 1 284 64 64 THR CA C 61.875 0.1 1 285 64 64 THR CB C 69.821 0.1 1 286 64 64 THR N N 118.143 0.07 1 287 65 65 ASN H H 8.552 0.02 1 288 65 65 ASN C C 175.249 0.1 1 289 65 65 ASN CA C 53.132 0.1 1 290 65 65 ASN CB C 38.933 0.1 1 291 65 65 ASN N N 121.809 0.07 1 292 66 66 VAL H H 8.269 0.02 1 293 66 66 VAL C C 176.862 0.1 1 294 66 66 VAL CA C 62.714 0.1 1 295 66 66 VAL CB C 32.519 0.1 1 296 66 66 VAL N N 120.774 0.07 1 297 67 67 GLY H H 8.585 0.02 1 298 67 67 GLY C C 174.673 0.1 1 299 67 67 GLY CA C 45.349 0.1 1 300 67 67 GLY N N 112.675 0.07 1 301 68 68 GLY H H 8.262 0.02 1 302 68 68 GLY C C 173.741 0.1 1 303 68 68 GLY CA C 45.088 0.1 1 304 68 68 GLY N N 108.877 0.07 1 305 69 69 ALA H H 8.192 0.02 1 306 69 69 ALA C C 177.660 0.1 1 307 69 69 ALA CA C 52.316 0.1 1 308 69 69 ALA CB C 19.399 0.1 1 309 69 69 ALA N N 123.834 0.07 1 310 70 70 VAL H H 8.243 0.02 1 311 70 70 VAL C C 176.340 0.1 1 312 70 70 VAL CA C 62.452 0.1 1 313 70 70 VAL CB C 32.699 0.1 1 314 70 70 VAL N N 120.535 0.07 1 315 71 71 VAL H H 8.418 0.02 1 316 71 71 VAL C C 176.294 0.1 1 317 71 71 VAL CA C 62.201 0.1 1 318 71 71 VAL CB C 32.775 0.1 1 319 71 71 VAL N N 125.443 0.07 1 320 72 72 THR H H 8.337 0.02 1 321 72 72 THR C C 174.917 0.1 1 322 72 72 THR CA C 61.896 0.1 1 323 72 72 THR CB C 69.908 0.1 1 324 72 72 THR N N 118.653 0.07 1 325 73 73 GLY H H 8.466 0.02 1 326 73 73 GLY C C 174.030 0.1 1 327 73 73 GLY CA C 45.273 0.1 1 328 73 73 GLY N N 111.400 0.07 1 329 74 74 VAL H H 8.111 0.02 1 330 74 74 VAL C C 176.563 0.1 1 331 74 74 VAL CA C 62.332 0.1 1 332 74 74 VAL CB C 32.809 0.1 1 333 74 74 VAL N N 119.570 0.07 1 334 75 75 THR H H 8.331 0.02 1 335 75 75 THR C C 174.088 0.1 1 336 75 75 THR CA C 61.896 0.1 1 337 75 75 THR CB C 69.908 0.1 1 338 75 75 THR N N 118.958 0.07 1 339 76 76 ALA H H 8.397 0.02 1 340 76 76 ALA C C 177.578 0.1 1 341 76 76 ALA CA C 52.471 0.1 1 342 76 76 ALA CB C 19.317 0.1 1 343 76 76 ALA N N 127.449 0.07 1 344 77 77 VAL H H 8.174 0.02 1 345 77 77 VAL C C 176.017 0.1 1 346 77 77 VAL CA C 62.203 0.1 1 347 77 77 VAL CB C 32.799 0.1 1 348 77 77 VAL N N 120.113 0.07 1 349 78 78 ALA H H 8.435 0.02 1 350 78 78 ALA C C 177.629 0.1 1 351 78 78 ALA CA C 52.590 0.1 1 352 78 78 ALA CB C 19.148 0.1 1 353 78 78 ALA N N 128.188 0.07 1 354 79 79 GLN H H 8.416 0.02 1 355 79 79 GLN C C 175.958 0.1 1 356 79 79 GLN CA C 55.725 0.1 1 357 79 79 GLN CB C 29.686 0.1 1 358 79 79 GLN N N 120.382 0.07 1 359 80 80 LYS H H 8.462 0.02 1 360 80 80 LYS C C 176.695 0.1 1 361 80 80 LYS CA C 56.235 0.1 1 362 80 80 LYS CB C 33.157 0.1 1 363 80 80 LYS N N 123.313 0.07 1 364 81 81 THR H H 8.319 0.02 1 365 81 81 THR C C 174.452 0.1 1 366 81 81 THR CA C 61.896 0.1 1 367 81 81 THR CB C 69.821 0.1 1 368 81 81 THR N N 116.953 0.07 1 369 82 82 VAL H H 8.329 0.02 1 370 82 82 VAL C C 176.166 0.1 1 371 82 82 VAL CA C 62.331 0.1 1 372 82 82 VAL CB C 32.814 0.1 1 373 82 82 VAL N N 123.113 0.07 1 374 83 83 GLU H H 8.607 0.02 1 375 83 83 GLU C C 177.073 0.1 1 376 83 83 GLU CA C 56.824 0.1 1 377 83 83 GLU CB C 30.238 0.1 1 378 83 83 GLU N N 125.399 0.07 1 379 84 84 GLY H H 8.542 0.02 1 380 84 84 GLY C C 174.088 0.1 1 381 84 84 GLY CA C 45.349 0.1 1 382 84 84 GLY N N 110.870 0.07 1 383 85 85 ALA H H 8.261 0.02 1 384 85 85 ALA C C 178.396 0.1 1 385 85 85 ALA CA C 52.752 0.1 1 386 85 85 ALA CB C 19.310 0.1 1 387 85 85 ALA N N 123.822 0.07 1 388 86 86 GLY H H 8.483 0.02 1 389 86 86 GLY C C 173.990 0.1 1 390 86 86 GLY CA C 45.175 0.1 1 391 86 86 GLY N N 107.770 0.07 1 392 87 87 ASN H H 8.295 0.02 1 393 87 87 ASN C C 175.353 0.1 1 394 87 87 ASN CA C 53.187 0.1 1 395 87 87 ASN CB C 38.818 0.1 1 396 87 87 ASN N N 118.796 0.07 1 397 88 88 ILE H H 8.156 0.02 1 398 88 88 ILE C C 176.161 0.1 1 399 88 88 ILE CA C 61.369 0.1 1 400 88 88 ILE CB C 38.622 0.1 1 401 88 88 ILE N N 121.639 0.07 1 402 89 89 ALA H H 8.401 0.02 1 403 89 89 ALA C C 177.540 0.1 1 404 89 89 ALA CA C 52.491 0.1 1 405 89 89 ALA CB C 19.049 0.1 1 406 89 89 ALA N N 128.098 0.07 1 407 90 90 ALA H H 8.212 0.02 1 408 90 90 ALA C C 177.700 0.1 1 409 90 90 ALA CA C 52.452 0.1 1 410 90 90 ALA CB C 19.189 0.1 1 411 90 90 ALA N N 123.355 0.07 1 412 91 91 ALA H H 8.323 0.02 1 413 91 91 ALA C C 178.121 0.1 1 414 91 91 ALA CA C 52.655 0.1 1 415 91 91 ALA CB C 19.126 0.1 1 416 91 91 ALA N N 123.475 0.07 1 417 92 92 THR H H 8.124 0.02 1 418 92 92 THR C C 175.158 0.1 1 419 92 92 THR CA C 61.949 0.1 1 420 92 92 THR CB C 69.772 0.1 1 421 92 92 THR N N 112.696 0.07 1 422 93 93 GLY H H 8.341 0.02 1 423 93 93 GLY C C 173.622 0.1 1 424 93 93 GLY CA C 45.175 0.1 1 425 93 93 GLY N N 110.757 0.07 1 426 94 94 PHE H H 8.107 0.02 1 427 94 94 PHE C C 175.469 0.1 1 428 94 94 PHE CA C 57.785 0.1 1 429 94 94 PHE CB C 39.731 0.1 1 430 94 94 PHE N N 120.365 0.07 1 431 95 95 VAL H H 8.087 0.02 1 432 95 95 VAL C C 175.416 0.1 1 433 95 95 VAL CA C 61.966 0.1 1 434 95 95 VAL CB C 33.114 0.1 1 435 95 95 VAL N N 123.773 0.07 1 436 96 96 LYS H H 8.416 0.02 1 437 96 96 LYS C C 176.501 0.1 1 438 96 96 LYS CA C 56.347 0.1 1 439 96 96 LYS CB C 33.065 0.1 1 440 96 96 LYS N N 126.408 0.07 1 441 97 97 LYS H H 8.501 0.02 1 442 97 97 LYS C C 176.406 0.1 1 443 97 97 LYS CA C 56.410 0.1 1 444 97 97 LYS CB C 33.157 0.1 1 445 97 97 LYS N N 123.889 0.07 1 446 98 98 ASP H H 8.436 0.02 1 447 98 98 ASP C C 176.270 0.1 1 448 98 98 ASP CA C 54.593 0.1 1 449 98 98 ASP CB C 41.094 0.1 1 450 98 98 ASP N N 121.235 0.07 1 451 99 99 GLN H H 8.370 0.02 1 452 99 99 GLN C C 176.110 0.1 1 453 99 99 GLN CA C 56.073 0.1 1 454 99 99 GLN CB C 29.452 0.1 1 455 99 99 GLN N N 120.164 0.07 1 456 100 100 MET H H 8.434 0.02 1 457 100 100 MET C C 176.819 0.1 1 458 100 100 MET CA C 55.800 0.1 1 459 100 100 MET CB C 32.896 0.1 1 460 100 100 MET N N 120.972 0.07 1 461 101 101 GLY C C 174.097 0.1 1 462 101 101 GLY CA C 45.308 0.1 1 463 102 102 LYS H H 8.296 0.02 1 464 102 102 LYS C C 177.304 0.1 1 465 102 102 LYS CA C 56.322 0.1 1 466 102 102 LYS CB C 32.983 0.1 1 467 102 102 LYS N N 120.908 0.07 1 468 103 103 GLY H H 8.573 0.02 1 469 103 103 GLY C C 174.317 0.1 1 470 103 103 GLY CA C 45.327 0.1 1 471 103 103 GLY N N 110.647 0.07 1 472 104 104 GLU H H 8.347 0.02 1 473 104 104 GLU C C 176.749 0.1 1 474 104 104 GLU CA C 56.322 0.1 1 475 104 104 GLU CB C 30.330 0.1 1 476 104 104 GLU N N 120.665 0.07 1 477 105 105 GLU H H 8.618 0.02 1 478 105 105 GLU C C 176.913 0.1 1 479 105 105 GLU CA C 57.042 0.1 1 480 105 105 GLU CB C 30.122 0.1 1 481 105 105 GLU N N 121.796 0.07 1 482 106 106 GLY H H 8.397 0.02 1 483 106 106 GLY C C 173.440 0.1 1 484 106 106 GLY CA C 45.007 0.1 1 485 106 106 GLY N N 109.617 0.07 1 486 107 107 TYR H H 8.055 0.02 1 487 107 107 TYR C C 174.055 0.1 1 488 107 107 TYR CA C 55.800 0.1 1 489 107 107 TYR CB C 38.103 0.1 1 490 107 107 TYR N N 121.304 0.07 1 491 108 108 PRO C C 176.878 0.1 1 492 108 108 PRO CA C 63.302 0.1 1 493 108 108 PRO CB C 32.072 0.1 1 494 109 109 GLN H H 8.571 0.02 1 495 109 109 GLN C C 176.053 0.1 1 496 109 109 GLN CA C 55.884 0.1 1 497 109 109 GLN CB C 29.670 0.1 1 498 109 109 GLN N N 121.315 0.07 1 499 110 110 GLU H H 8.563 0.02 1 500 110 110 GLU C C 176.871 0.1 1 501 110 110 GLU CA C 56.671 0.1 1 502 110 110 GLU CB C 30.632 0.1 1 503 110 110 GLU N N 122.290 0.07 1 504 111 111 GLY H H 8.508 0.02 1 505 111 111 GLY C C 173.734 0.1 1 506 111 111 GLY CA C 45.175 0.1 1 507 111 111 GLY N N 110.270 0.07 1 508 112 112 ILE H H 8.009 0.02 1 509 112 112 ILE C C 176.243 0.1 1 510 112 112 ILE CA C 60.982 0.1 1 511 112 112 ILE CB C 38.646 0.1 1 512 112 112 ILE N N 120.161 0.07 1 513 113 113 LEU H H 8.431 0.02 1 514 113 113 LEU C C 177.150 0.1 1 515 113 113 LEU CA C 55.051 0.1 1 516 113 113 LEU CB C 42.345 0.1 1 517 113 113 LEU N N 127.063 0.07 1 518 114 114 GLU H H 8.451 0.02 1 519 114 114 GLU C C 175.882 0.1 1 520 114 114 GLU CA C 56.465 0.1 1 521 114 114 GLU CB C 30.560 0.1 1 522 114 114 GLU N N 122.302 0.07 1 523 115 115 ASP H H 8.386 0.02 1 524 115 115 ASP C C 175.773 0.1 1 525 115 115 ASP CA C 54.319 0.1 1 526 115 115 ASP CB C 41.160 0.1 1 527 115 115 ASP N N 121.454 0.07 1 528 116 116 MET H H 8.280 0.02 1 529 116 116 MET C C 174.068 0.1 1 530 116 116 MET CA C 53.361 0.1 1 531 116 116 MET CB C 32.548 0.1 1 532 116 116 MET N N 122.057 0.07 1 533 117 117 PRO C C 176.746 0.1 1 534 117 117 PRO CA C 62.881 0.1 1 535 117 117 PRO CB C 32.131 0.1 1 536 118 118 VAL H H 8.332 0.02 1 537 118 118 VAL C C 175.801 0.1 1 538 118 118 VAL CA C 62.021 0.1 1 539 118 118 VAL CB C 32.984 0.1 1 540 118 118 VAL N N 120.968 0.07 1 541 119 119 ASP H H 8.582 0.02 1 542 119 119 ASP C C 174.847 0.1 1 543 119 119 ASP CA C 51.976 0.1 1 544 119 119 ASP CB C 41.286 0.1 1 545 119 119 ASP N N 126.157 0.07 1 546 120 120 PRO C C 177.642 0.1 1 547 120 120 PRO CA C 63.699 0.1 1 548 120 120 PRO CB C 32.136 0.1 1 549 121 121 GLY H H 8.575 0.02 1 550 121 121 GLY C C 174.570 0.1 1 551 121 121 GLY CA C 45.323 0.1 1 552 121 121 GLY N N 108.989 0.07 1 553 122 122 SER H H 8.133 0.02 1 554 122 122 SER C C 174.796 0.1 1 555 122 122 SER CA C 58.546 0.1 1 556 122 122 SER CB C 63.876 0.1 1 557 122 122 SER N N 115.705 0.07 1 558 123 123 GLU H H 8.551 0.02 1 559 123 123 GLU C C 176.143 0.1 1 560 123 123 GLU CA C 56.710 0.1 1 561 123 123 GLU CB C 30.007 0.1 1 562 123 123 GLU N N 122.974 0.07 1 563 124 124 ALA H H 8.225 0.02 1 564 124 124 ALA C C 177.149 0.1 1 565 124 124 ALA CA C 52.292 0.1 1 566 124 124 ALA CB C 19.227 0.1 1 567 124 124 ALA N N 124.430 0.07 1 568 125 125 TYR H H 8.041 0.02 1 569 125 125 TYR C C 175.330 0.1 1 570 125 125 TYR CA C 57.700 0.1 1 571 125 125 TYR CB C 38.960 0.1 1 572 125 125 TYR N N 119.953 0.07 1 573 126 126 GLU H H 8.166 0.02 1 574 126 126 GLU C C 175.456 0.1 1 575 126 126 GLU CA C 55.653 0.1 1 576 126 126 GLU CB C 30.760 0.1 1 577 126 126 GLU N N 123.811 0.07 1 578 127 127 MET H H 8.443 0.02 1 579 127 127 MET C C 174.242 0.1 1 580 127 127 MET CA C 53.226 0.1 1 581 127 127 MET CB C 32.461 0.1 1 582 127 127 MET N N 123.886 0.07 1 583 128 128 PRO C C 176.896 0.1 1 584 128 128 PRO CA C 63.068 0.1 1 585 128 128 PRO CB C 32.198 0.1 1 586 129 129 SER H H 8.515 0.02 1 587 129 129 SER C C 174.810 0.1 1 588 129 129 SER CA C 58.288 0.1 1 589 129 129 SER CB C 63.868 0.1 1 590 129 129 SER N N 116.830 0.07 1 591 130 130 GLU H H 8.607 0.02 1 592 130 130 GLU C C 176.525 0.1 1 593 130 130 GLU CA C 56.539 0.1 1 594 130 130 GLU CB C 30.319 0.1 1 595 130 130 GLU N N 123.261 0.07 1 596 131 131 GLU H H 8.497 0.02 1 597 131 131 GLU C C 176.968 0.1 1 598 131 131 GLU CA C 57.031 0.1 1 599 131 131 GLU CB C 30.208 0.1 1 600 131 131 GLU N N 122.051 0.07 1 601 132 132 GLY H H 8.439 0.02 1 602 132 132 GLY C C 173.849 0.1 1 603 132 132 GLY CA C 45.100 0.1 1 604 132 132 GLY N N 110.017 0.07 1 605 133 133 TYR H H 8.096 0.02 1 606 133 133 TYR C C 175.750 0.1 1 607 133 133 TYR CA C 58.338 0.1 1 608 133 133 TYR CB C 38.776 0.1 1 609 133 133 TYR N N 120.377 0.07 1 610 134 134 GLN H H 8.254 0.02 1 611 134 134 GLN C C 174.862 0.1 1 612 134 134 GLN CA C 55.407 0.1 1 613 134 134 GLN CB C 29.843 0.1 1 614 134 134 GLN N N 122.812 0.07 1 615 135 135 ASP H H 8.264 0.02 1 616 135 135 ASP C C 175.520 0.1 1 617 135 135 ASP CA C 54.332 0.1 1 618 135 135 ASP CB C 41.192 0.1 1 619 135 135 ASP N N 121.768 0.07 1 620 136 136 TYR H H 8.068 0.02 1 621 136 136 TYR C C 175.079 0.1 1 622 136 136 TYR CA C 57.605 0.1 1 623 136 136 TYR CB C 39.136 0.1 1 624 136 136 TYR N N 120.574 0.07 1 625 137 137 GLU H H 8.283 0.02 1 626 137 137 GLU C C 173.709 0.1 1 627 137 137 GLU CA C 53.565 0.1 1 628 137 137 GLU CB C 30.288 0.1 1 629 137 137 GLU N N 125.499 0.07 1 630 138 138 PRO C C 176.884 0.1 1 631 138 138 PRO CA C 63.040 0.1 1 632 138 138 PRO CB C 32.211 0.1 1 633 139 139 GLU H H 8.552 0.02 1 634 139 139 GLU C C 175.407 0.1 1 635 139 139 GLU CA C 56.625 0.1 1 636 139 139 GLU CB C 30.318 0.1 1 637 139 139 GLU N N 121.665 0.07 1 638 140 140 ALA H H 8.023 0.02 1 639 140 140 ALA CA C 53.800 0.1 1 640 140 140 ALA CB C 20.231 0.1 1 641 140 140 ALA N N 130.992 0.07 1 stop_ save_