data_17665 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; human alpha synuclein construct ; _BMRB_accession_number 17665 _BMRB_flat_file_name bmr17665.str _Entry_type original _Submission_date 2011-05-25 _Accession_date 2011-05-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Soluble synuclein oligomers' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pochapsky Thomas . . 2 Perovic Iva . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 260 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-28 update author 'update entry citation' 2011-10-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'A soluble -synuclein construct forms a dynamic tetramer.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22006323 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Wei . . 2 Perovic Iva . . 3 Chittuluru Johnathan . . 4 Kaganovich Alice . . 5 Nguyen Linh T.T. . 6 Liao Jingling . . 7 Auclair Jared R. . 8 Johnson Derrick . . 9 Landeru Anuradha . . 10 Simorellis Alana K. . 11 Ju Shulin . . 12 Cookson Mark R. . 13 Asturias Francisco J. . 14 Agar Jeffrey N. . 15 Webb Brian N. . 16 Kang Chulhee . . 17 Ringe Dagmar . . 18 Petsko Gregory A. . 19 Pochapsky Thomas C. . 20 Hoang Quyen Q. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 108 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17797 _Page_last 17802 _Year 2011 _Details . loop_ _Keyword dynamic oligomer soluble stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'synuclein tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha synuclein, chain 1' $aSyn 'alpha synuclein, chain 2' $aSyn 'alpha synuclein, chain 3' $aSyn 'alpha synuclein, chain 4' $aSyn stop_ _System_molecular_weight 68000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Dynamic oligomer, primarily tetramer by size-exclusion chromatography.' save_ ######################## # Monomeric polymers # ######################## save_aSyn _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aSyn _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; GPLGSPEFPGMDVFMKGLSK AKEGVVAAAEKTKQGVAEAA GKTKEGVLYVGSKTKEGVVH GVATVAEKTKEQVTNVGGAV VTGVTAVAQKTVEGAGSIAA ATGFVKKDQLGKNEEGAPQE GILEDMPVDPDNEAYEMPSE EGYQDYEPEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -10 GLY 2 -9 PRO 3 -8 LEU 4 -7 GLY 5 -6 SER 6 -5 PRO 7 -4 GLU 8 -3 PHE 9 -2 PRO 10 -1 GLY 11 1 MET 12 2 ASP 13 3 VAL 14 4 PHE 15 5 MET 16 6 LYS 17 7 GLY 18 8 LEU 19 9 SER 20 10 LYS 21 11 ALA 22 12 LYS 23 13 GLU 24 14 GLY 25 15 VAL 26 16 VAL 27 17 ALA 28 18 ALA 29 19 ALA 30 20 GLU 31 21 LYS 32 22 THR 33 23 LYS 34 24 GLN 35 25 GLY 36 26 VAL 37 27 ALA 38 28 GLU 39 29 ALA 40 30 ALA 41 31 GLY 42 32 LYS 43 33 THR 44 34 LYS 45 35 GLU 46 36 GLY 47 37 VAL 48 38 LEU 49 39 TYR 50 40 VAL 51 41 GLY 52 42 SER 53 43 LYS 54 44 THR 55 45 LYS 56 46 GLU 57 47 GLY 58 48 VAL 59 49 VAL 60 50 HIS 61 51 GLY 62 52 VAL 63 53 ALA 64 54 THR 65 55 VAL 66 56 ALA 67 57 GLU 68 58 LYS 69 59 THR 70 60 LYS 71 61 GLU 72 62 GLN 73 63 VAL 74 64 THR 75 65 ASN 76 66 VAL 77 67 GLY 78 68 GLY 79 69 ALA 80 70 VAL 81 71 VAL 82 72 THR 83 73 GLY 84 74 VAL 85 75 THR 86 76 ALA 87 77 VAL 88 78 ALA 89 79 GLN 90 80 LYS 91 81 THR 92 82 VAL 93 83 GLU 94 84 GLY 95 85 ALA 96 86 GLY 97 87 SER 98 88 ILE 99 89 ALA 100 90 ALA 101 91 ALA 102 92 THR 103 93 GLY 104 94 PHE 105 95 VAL 106 96 LYS 107 97 LYS 108 98 ASP 109 99 GLN 110 100 LEU 111 101 GLY 112 102 LYS 113 103 ASN 114 104 GLU 115 105 GLU 116 106 GLY 117 107 ALA 118 108 PRO 119 109 GLN 120 110 GLU 121 111 GLY 122 112 ILE 123 113 LEU 124 114 GLU 125 115 ASP 126 116 MET 127 117 PRO 128 118 VAL 129 119 ASP 130 120 PRO 131 121 ASP 132 122 ASN 133 123 GLU 134 124 ALA 135 125 TYR 136 126 GLU 137 127 MET 138 128 PRO 139 129 SER 140 130 GLU 141 131 GLU 142 132 GLY 143 133 TYR 144 134 GLN 145 135 ASP 146 136 TYR 147 137 GLU 148 138 PRO 149 139 GLU 150 140 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 93.33 140 100.00 100.00 5.55e-89 BMRB 16302 alpha-synuclein 93.33 140 100.00 100.00 5.55e-89 BMRB 16342 human_a-synuclein 93.33 140 100.00 100.00 5.55e-89 BMRB 16543 "monomer alpha-synuclein" 93.33 140 100.00 100.00 5.55e-89 BMRB 16546 A30P_alpha-synuclein 93.33 140 99.29 99.29 5.03e-88 BMRB 16547 E46K_alpha-synuclein 93.33 140 99.29 100.00 2.15e-88 BMRB 16548 A53T_alpha-synuclein 93.33 140 99.29 99.29 2.42e-88 BMRB 16904 alpha-synuclein 93.33 140 100.00 100.00 5.55e-89 BMRB 16939 WT_alpha-synuclein_fibrils 93.33 140 99.29 99.29 8.23e-88 BMRB 17214 A30P_alpha-synuclein 93.33 140 99.29 99.29 5.03e-88 BMRB 17498 alpha-synuclein 93.33 140 100.00 100.00 5.55e-89 BMRB 17648 A30P_alpha-synuclein 93.33 140 98.57 98.57 1.05e-86 BMRB 17649 A53T_alpha-synuclein_fibrils 93.33 140 98.57 98.57 3.59e-87 BMRB 17654 E46K_alpha-synuclein_fibrils 93.33 140 98.57 99.29 3.05e-87 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 93.33 140 99.29 99.29 8.23e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 93.33 140 98.57 98.57 3.59e-87 BMRB 18208 E46K_alpha-synuclein_fibrils 93.33 140 98.57 99.29 3.05e-87 BMRB 18243 alpha-synuclein_fibrils 93.33 140 99.29 99.29 8.23e-88 BMRB 18857 alpha_synuclein 93.33 140 100.00 100.00 5.55e-89 BMRB 18860 a-synuclein 93.33 140 100.00 100.00 5.55e-89 BMRB 19257 Alpha-synuclein 93.33 140 100.00 100.00 5.55e-89 BMRB 19337 aSyn 93.33 140 100.00 100.00 5.55e-89 BMRB 19338 aSyn_A53T 93.33 140 99.29 99.29 2.42e-88 BMRB 19344 aSyn_S87N 93.33 140 99.29 100.00 1.93e-88 BMRB 19345 aSyn_A53T&S87N 93.33 140 98.57 99.29 8.69e-88 BMRB 19350 acet_aSyn 93.33 140 100.00 100.00 5.55e-89 BMRB 19351 acet_aSyn_A53T 93.33 140 99.29 99.29 2.42e-88 BMRB 25227 aSyn-WT 93.33 140 100.00 100.00 5.55e-89 BMRB 25228 H50Q 93.33 140 99.29 99.29 1.05e-87 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 93.33 140 100.00 100.00 5.55e-89 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 93.33 140 100.00 100.00 5.55e-89 DBJ BAB29375 "unnamed protein product [Mus musculus]" 68.00 122 97.06 99.02 2.30e-56 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 93.33 140 100.00 100.00 5.55e-89 EMBL CAG33339 "SNCA [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 EMBL CAG46454 "SNCA [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 GB AAA16117 "AD amyloid [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 93.33 140 98.57 98.57 1.34e-87 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 93.33 140 100.00 100.00 5.55e-89 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 93.33 140 97.86 97.86 8.32e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 93.33 140 99.29 99.29 6.91e-88 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 93.33 140 100.00 100.00 5.55e-89 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 93.33 140 100.00 100.00 5.55e-89 SP P61139 "RecName: Full=Alpha-synuclein" 93.33 140 99.29 100.00 1.30e-88 SP P61140 "RecName: Full=Alpha-synuclein" 93.33 140 100.00 100.00 5.55e-89 SP P61142 "RecName: Full=Alpha-synuclein" 93.33 140 98.57 100.00 1.67e-88 SP P61143 "RecName: Full=Alpha-synuclein" 93.33 140 98.57 100.00 1.67e-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 $aSyn 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 _Variant _Vector_name _Details $aSyn 'recombinant technology' . Escherichia coli K12 Rosetta N/A 'Rosetta strain is optimized for expression of human proteins. Protein expressed as a GST fusion.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM (monomer) U-15N,13C labeled aSyn in 100 mM HEPES, pH 7.4, 150 mM NaCl, 10% glycerol, 0.1% n-octyl-beta-glucopyranoside (BOG) (BOG conc much less than CMC)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aSyn 0.5 mM '[U-99% 13C; U-99% 15N]' HEPES 100 mM 'natural abundance' NaCl 150 mM 'natural abundance' Glycerol 10 % 'natural abundance' 'n-octyl-beta-glucopyranoside (BOG)' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM (monomer) in 100 mM HEPES, pH 7.4, 150 mM NaCl, 10% glycerol, 0.1% n-octyl-beta-glucopyranoside (BOG) (BOG conc much less than CMC)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aSyn 0.5 mM '[U-99% 15N]' HEPES 100 mM 'natural abundance' NaCl 150 mM 'natural abundance' Glycerol 10 % 'natural abundance' 'n-octyl-beta-glucopyranoside BOG' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 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 800 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_15N-filtered_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-filtered 2D 1H-1H TOCSY' _Sample_label $sample_2 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 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'All shifts referenced to water frequency, using DSS standard for carbon and proton shifts, and 15N shifts referenced to anhydrous liquid ammonia' 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 carbons' ppm 0 external direct . . . 1 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 external direct . . . 1 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 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HNCACB' '15N-filtered 2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'alpha synuclein, chain 1' _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 1 11 MET H H 8.006 0.03 1 2 1 11 MET HG2 H 2.401 0.03 2 3 1 11 MET HG3 H 2.489 0.03 2 4 1 11 MET CA C 57.38 0.12 1 5 2 12 ASP H H 8.288 0.03 1 6 2 12 ASP HA H 4.419 0.03 1 7 2 12 ASP HB2 H 2.535 0.03 2 8 2 12 ASP HB3 H 2.504 0.03 2 9 2 12 ASP CA C 57.64 0.12 1 10 2 12 ASP CB C 45.70 0.12 1 11 2 12 ASP N N 121.6 0.15 1 12 3 13 VAL H H 7.763 0.03 1 13 3 13 VAL HA H 3.946 0.03 1 14 3 13 VAL HB H 1.858 0.03 1 15 3 13 VAL HG1 H 0.683 0.03 2 16 3 13 VAL CA C 63.72 0.12 1 17 3 13 VAL CB C 31.23 0.12 1 18 3 13 VAL N N 119.4 0.15 1 19 4 14 PHE H H 7.942 0.03 1 20 4 14 PHE HA H 4.421 0.03 1 21 4 14 PHE HB2 H 3.040 0.03 2 22 4 14 PHE HB3 H 2.939 0.03 2 23 4 14 PHE CA C 61.24 0.12 1 24 4 14 PHE CB C 41.49 0.12 1 25 4 14 PHE N N 121.6 0.15 1 26 5 15 MET H H 7.938 0.03 1 27 5 15 MET HA H 4.312 0.03 1 28 5 15 MET HB2 H 1.908 0.03 2 29 5 15 MET HB3 H 1.862 0.03 2 30 5 15 MET HG2 H 2.447 0.03 2 31 5 15 MET HG3 H 2.392 0.03 2 32 5 15 MET CA C 59.88 0.12 1 33 5 15 MET CB C 35.30 0.12 1 34 5 15 MET N N 121.1 0.15 1 35 6 16 LYS H H 8.257 0.03 1 36 6 16 LYS HA H 4.168 0.03 1 37 6 16 LYS HB2 H 2.447 0.03 2 38 6 16 LYS HB3 H 2.392 0.03 2 39 6 16 LYS HD2 H 1.532 0.03 2 40 6 16 LYS CA C 59.43 0.12 1 41 6 16 LYS CB C 32.83 0.12 1 42 6 16 LYS N N 122.1 0.15 1 43 7 17 GLY H H 8.203 0.03 1 44 7 17 GLY HA2 H 3.827 0.03 2 45 7 17 GLY CA C 48.24 0.12 1 46 7 17 GLY N N 109.9 0.15 1 47 8 18 LEU H H 7.753 0.03 1 48 8 18 LEU HA H 4.187 0.03 1 49 8 18 LEU HB2 H 1.504 0.03 2 50 8 18 LEU HB3 H 1.454 0.03 2 51 8 18 LEU HG H 1.020 0.03 1 52 8 18 LEU HD1 H 0.744 0.03 2 53 8 18 LEU HD2 H 0.703 0.03 2 54 8 18 LEU CA C 58.61 0.12 1 55 8 18 LEU CB C 45.79 0.12 1 56 8 18 LEU N N 121.1 0.15 1 57 9 19 SER H H 8.035 0.03 1 58 9 19 SER HA H 4.178 0.03 1 59 9 19 SER HB2 H 3.689 0.03 2 60 9 19 SER HB3 H 3.614 0.03 2 61 9 19 SER CA C 61.30 0.12 1 62 9 19 SER CB C 62.75 0.12 1 63 9 19 SER N N 116.1 0.15 1 64 10 20 LYS H H 8.062 0.03 1 65 10 20 LYS HA H 4.126 0.03 1 66 10 20 LYS HB2 H 1.952 0.03 2 67 10 20 LYS HB3 H 1.952 0.03 2 68 10 20 LYS HG2 H 1.700 0.03 2 69 10 20 LYS HG3 H 1.620 0.03 2 70 10 20 LYS CA C 59.24 0.03 1 71 10 20 LYS CB C 32.80 0.12 1 72 10 20 LYS N N 124.5 0.15 1 73 11 21 ALA H H 8.037 0.03 1 74 11 21 ALA HA H 4.240 0.03 1 75 11 21 ALA HB H 1.248 0.03 1 76 11 21 ALA CA C 55.44 0.12 1 77 11 21 ALA N N 124.4 0.15 1 78 12 22 LYS H H 8.066 0.03 1 79 12 22 LYS HA H 4.073 0.03 1 80 12 22 LYS HB2 H 1.919 0.03 2 81 12 22 LYS HG2 H 1.708 0.03 2 82 12 22 LYS HG3 H 1.651 0.03 2 83 12 22 LYS CA C 59.21 0.12 1 84 12 22 LYS CB C 32.22 0.12 1 85 12 22 LYS N N 120.3 0.15 1 86 13 23 GLU H H 8.098 0.03 1 87 13 23 GLU HA H 4.076 0.03 1 88 13 23 GLU CA C 59.55 0.12 1 89 13 23 GLU CB C 32.40 0.12 1 90 13 23 GLU N N 120.3 0.15 1 91 14 24 GLY H H 8.265 0.03 1 92 14 24 GLY HA2 H 3.829 0.03 2 93 14 24 GLY CA C 48.06 0.12 1 94 14 24 GLY N N 110.0 0.15 1 95 15 25 VAL H H 7.753 0.03 1 96 15 25 VAL HA H 3.982 0.03 1 97 15 25 VAL HB H 1.924 0.03 1 98 15 25 VAL CA C 65.34 0.12 1 99 15 25 VAL CB C 29.78 0.12 1 100 15 25 VAL N N 119.8 0.15 1 101 16 26 VAL H H 7.807 0.03 1 102 16 26 VAL HA H 4.007 0.03 1 103 16 26 VAL HB H 1.930 0.03 1 104 16 26 VAL HG1 H 0.796 0.03 2 105 16 26 VAL HG2 H 0.769 0.03 2 106 16 26 VAL CA C 65.27 0.12 1 107 16 26 VAL CB C 30.19 0.12 1 108 16 26 VAL N N 119.2 0.15 1 109 17 27 ALA H H 8.194 0.03 1 110 17 27 ALA HA H 4.416 0.03 1 111 17 27 ALA HB H 1.227 0.03 1 112 17 27 ALA CA C 55.52 0.12 1 113 17 27 ALA CB C 19.95 0.12 1 114 17 27 ALA N N 127.0 0.15 1 115 18 28 ALA H H 8.033 0.03 1 116 18 28 ALA HA H 4.399 0.03 1 117 18 28 ALA HB H 1.245 0.03 1 118 18 28 ALA CA C 55.48 0.12 1 119 18 28 ALA CB C 19.73 0.12 1 120 18 28 ALA N N 122.9 0.15 1 121 19 29 ALA H H 8.020 0.03 1 122 19 29 ALA HA H 4.456 0.03 1 123 19 29 ALA HB H 1.244 0.03 1 124 19 29 ALA CA C 55.49 0.12 1 125 19 29 ALA CB C 19.29 0.12 1 126 19 29 ALA N N 122.9 0.15 1 127 20 30 GLU H H 8.105 0.03 1 128 20 30 GLU HA H 4.095 0.03 1 129 20 30 GLU HB2 H 1.898 0.03 2 130 20 30 GLU HB3 H 1.835 0.03 2 131 20 30 GLU HG2 H 2.158 0.03 2 132 20 30 GLU HG3 H 2.116 0.03 2 133 20 30 GLU CA C 59.61 0.12 1 134 20 30 GLU CB C 32.08 0.12 1 135 20 30 GLU N N 119.7 0.15 1 136 21 31 LYS H H 8.086 0.03 1 137 21 31 LYS HA H 4.103 0.03 1 138 21 31 LYS HB2 H 1.683 0.03 2 139 21 31 LYS CA C 59.48 0.12 1 140 21 31 LYS CB C 32.83 0.12 1 141 21 31 LYS N N 121.7 0.15 1 142 22 32 THR H H 7.884 0.03 1 143 22 32 THR HA H 4.138 0.03 1 144 22 32 THR HG2 H 1.072 0.03 1 145 22 32 THR CA C 65.02 0.12 1 146 22 32 THR CB C 73.02 0.12 1 147 22 32 THR N N 114.4 0.15 1 148 23 33 LYS H H 8.095 0.03 1 149 23 33 LYS HA H 4.135 0.03 1 150 23 33 LYS HB2 H 1.918 0.03 2 151 23 33 LYS HG2 H 1.602 0.03 2 152 23 33 LYS CA C 57.06 0.12 1 153 23 33 LYS CB C 31.57 0.12 1 154 23 33 LYS N N 123.6 0.15 1 155 24 34 GLN H H 8.070 0.03 1 156 24 34 GLN HA H 4.111 0.03 1 157 24 34 GLN CA C 56.94 0.12 1 158 24 34 GLN CB C 32.87 0.12 1 159 24 34 GLN N N 120.6 0.15 1 160 25 35 GLY H H 8.260 0.03 1 161 25 35 GLY HA2 H 3.808 0.03 2 162 25 35 GLY CA C 47.98 0.12 1 163 25 35 GLY N N 110.4 0.15 1 164 26 36 VAL H H 7.750 0.03 1 165 26 36 VAL HA H 3.969 0.03 1 166 26 36 VAL HB H 1.902 0.03 1 167 26 36 VAL HG1 H 0.751 0.03 2 168 26 36 VAL HG2 H 0.772 0.03 2 169 26 36 VAL CA C 65.18 0.12 1 170 26 36 VAL CB C 29.63 0.12 1 171 26 36 VAL N N 119.3 0.15 1 172 27 37 ALA H H 8.179 0.03 1 173 27 37 ALA HA H 4.121 0.03 1 174 27 37 ALA HB H 1.206 0.03 1 175 27 37 ALA CA C 55.41 0.12 1 176 27 37 ALA CB C 20.29 0.12 1 177 27 37 ALA N N 127.5 0.15 1 178 28 38 GLU H H 8.102 0.03 1 179 28 38 GLU HA H 4.151 0.03 1 180 28 38 GLU HB2 H 1.810 0.03 2 181 28 38 GLU HB3 H 1.640 0.03 2 182 28 38 GLU CA C 59.67 0.12 1 183 28 38 GLU CB C 31.17 0.12 1 184 28 38 GLU N N 119.8 0.15 1 185 29 39 ALA H H 8.023 0.03 1 186 29 39 ALA HA H 4.129 0.03 1 187 29 39 ALA HB H 1.244 0.03 1 188 29 39 ALA CA C 55.23 0.12 1 189 29 39 ALA CB C 19.69 0.12 1 190 29 39 ALA N N 124.5 0.15 1 191 30 40 ALA H H 8.004 0.03 1 192 30 40 ALA HA H 4.103 0.03 1 193 30 40 ALA HB H 1.241 0.03 1 194 30 40 ALA CA C 52.91 0.12 1 195 30 40 ALA CB C 19.37 0.12 1 196 30 40 ALA N N 122.5 0.15 1 197 31 41 GLY H H 8.096 0.03 1 198 31 41 GLY HA2 H 3.842 0.03 2 199 31 41 GLY HA3 H 3.782 0.03 2 200 31 41 GLY CA C 48.16 0.12 1 201 31 41 GLY N N 107.5 0.15 1 202 32 42 LYS H H 7.880 0.03 1 203 32 42 LYS HA H 4.240 0.03 1 204 32 42 LYS HB2 H 1.626 0.03 2 205 32 42 LYS CA C 59.08 0.12 1 206 32 42 LYS CB C 34.51 0.12 1 207 32 42 LYS N N 120.4 0.15 1 208 33 43 THR H H 7.977 0.03 1 209 33 43 THR HA H 4.165 0.03 1 210 33 43 THR HG2 H 1.068 0.03 1 211 33 43 THR CA C 64.76 0.12 1 212 33 43 THR CB C 67.86 0.12 1 213 33 43 THR N N 115.5 0.15 1 214 34 44 LYS H H 8.223 0.03 1 215 34 44 LYS HA H 4.088 0.03 1 216 34 44 LYS HB2 H 1.633 0.03 2 217 34 44 LYS CA C 56.88 0.12 1 218 34 44 LYS CB C 34.93 0.12 1 219 34 44 LYS N N 123.5 0.15 1 220 35 45 GLU H H 8.223 0.03 1 221 35 45 GLU HA H 4.088 0.03 1 222 35 45 GLU HB2 H 1.871 0.03 2 223 35 45 GLU HB3 H 1.786 0.03 2 224 35 45 GLU HG2 H 2.094 0.03 2 225 35 45 GLU CA C 59.62 0.12 1 226 35 45 GLU CB C 31.06 0.12 1 227 35 45 GLU N N 121.9 0.15 1 228 36 46 GLY H H 8.205 0.03 1 229 36 46 GLY HA2 H 3.800 0.03 2 230 36 46 GLY CA C 48.09 0.12 1 231 36 46 GLY N N 109.7 0.15 1 232 37 47 VAL H H 7.680 0.03 1 233 37 47 VAL HA H 3.930 0.03 1 234 37 47 VAL HB H 1.850 0.03 1 235 37 47 VAL HG1 H 0.717 0.03 2 236 37 47 VAL HG2 H 0.671 0.03 2 237 37 47 VAL CA C 65.06 0.12 1 238 37 47 VAL CB C 33.53 0.12 1 239 37 47 VAL N N 118.8 0.15 1 240 38 48 LEU H H 8.037 0.03 1 241 38 48 LEU HA H 4.163 0.03 1 242 38 48 LEU HB2 H 1.280 0.03 2 243 38 48 LEU HB3 H 1.360 0.03 2 244 38 48 LEU HG H 1.836 0.03 1 245 38 48 LEU HD1 H 0.744 0.03 2 246 38 48 LEU HD2 H 0.794 0.03 2 247 38 48 LEU CA C 55.49 0.12 1 248 38 48 LEU CB C 45.24 0.12 1 249 38 48 LEU N N 125.0 0.15 1 250 39 49 TYR H H 7.863 0.03 1 251 39 49 TYR HA H 4.394 0.03 1 252 39 49 TYR HB2 H 2.851 0.03 2 253 39 49 TYR HB3 H 2.798 0.03 2 254 39 49 TYR CA C 60.58 0.12 1 255 39 49 TYR CB C 41.54 0.12 1 256 39 49 TYR N N 121.7 0.15 1 257 40 50 VAL H H 7.863 0.03 1 258 40 50 VAL HA H 4.026 0.03 1 259 40 50 VAL HB H 1.893 0.03 1 260 40 50 VAL HG1 H 0.747 0.03 2 261 40 50 VAL HG2 H 0.747 0.03 2 262 40 50 VAL CA C 64.94 0.12 1 263 40 50 VAL CB C 35.36 0.12 1 264 40 50 VAL N N 122.5 0.15 1 265 41 51 GLY H H 7.867 0.03 1 266 41 51 GLY HA2 H 3.780 0.03 2 267 41 51 GLY HA3 H 3.820 0.03 2 268 41 51 GLY CA C 47.98 0.12 1 269 41 51 GLY N N 111.8 0.15 1 270 42 52 SER H H 7.927 0.03 1 271 42 52 SER HA H 4.622 0.03 1 272 42 52 SER HB2 H 3.714 0.03 2 273 42 52 SER HB3 H 3.715 0.03 2 274 42 52 SER CA C 59.12 0.12 1 275 42 52 SER CB C 66.77 0.12 1 276 42 52 SER N N 116.5 0.15 1 277 43 53 LYS H H 8.227 0.03 1 278 43 53 LYS HA H 4.124 0.03 1 279 43 53 LYS HB2 H 1.623 0.03 2 280 43 53 LYS CA C 59.15 0.12 1 281 43 53 LYS CB C 35.92 0.12 1 282 43 53 LYS N N 121.8 0.15 1 283 44 54 THR H H 7.964 0.03 1 284 44 54 THR HA H 4.133 0.03 1 285 44 54 THR HG2 H 1.058 0.03 1 286 44 54 THR CA C 64.74 0.12 1 287 44 54 THR CB C 72.81 0.12 1 288 44 54 THR N N 115.1 0.15 1 289 45 55 LYS H H 8.110 0.03 1 290 45 55 LYS HA H 4.152 0.03 1 291 45 55 LYS HB2 H 1.631 0.03 2 292 45 55 LYS HG2 H 1.712 0.03 2 293 45 55 LYS CA C 59.33 0.12 1 294 45 55 LYS CB C 35.64 0.12 1 295 45 55 LYS N N 123.1 0.15 1 296 46 56 GLU H H 8.233 0.03 1 297 46 56 GLU HA H 4.156 0.03 1 298 46 56 GLU HB2 H 1.802 0.03 2 299 46 56 GLU HB3 H 1.896 0.03 2 300 46 56 GLU HG2 H 2.136 0.03 2 301 46 56 GLU CA C 59.62 0.12 1 302 46 56 GLU CB C 32.73 0.12 1 303 46 56 GLU N N 121.5 0.15 1 304 47 57 GLY H H 8.215 0.03 1 305 47 57 GLY HA2 H 3.798 0.03 1 306 47 57 GLY CA C 48.11 0.12 1 307 47 57 GLY N N 109.7 0.15 1 308 48 58 VAL H H 7.679 0.03 1 309 48 58 VAL HA H 3.925 0.03 1 310 48 58 VAL HB H 1.867 0.03 1 311 48 58 VAL HG1 H 0.739 0.03 2 312 48 58 VAL HG2 H 0.693 0.03 2 313 48 58 VAL CA C 65.06 0.12 1 314 48 58 VAL CB C 35.57 0.12 1 315 48 58 VAL N N 119.2 0.15 1 316 49 59 VAL H H 8.038 0.03 1 317 49 59 VAL HA H 3.920 0.03 1 318 49 59 VAL HB H 1.831 0.03 1 319 49 59 VAL HG1 H 0.789 0.03 2 320 49 59 VAL CA C 64.97 0.12 1 321 49 59 VAL CB C 35.69 0.12 1 322 49 59 VAL N N 124.4 0.15 1 323 50 60 HIS H H 8.235 0.03 1 324 50 60 HIS HA H 4.498 0.03 1 325 50 60 HIS HB2 H 2.900 0.03 2 326 50 60 HIS HB3 H 2.957 0.03 2 327 50 60 HIS CA C 59.08 0.12 1 328 50 60 HIS CB C 33.67 0.12 1 329 50 60 HIS N N 124.1 0.15 1 330 51 61 GLY H H 8.224 0.03 1 331 51 61 GLY HA2 H 3.732 0.03 2 332 51 61 GLY HA3 H 3.732 0.03 2 333 51 61 GLY CA C 48.05 0.12 1 334 51 61 GLY N N 109.9 0.15 1 335 52 62 VAL H H 7.781 0.03 1 336 52 62 VAL HA H 3.944 0.03 1 337 52 62 VAL HB H 1.942 0.03 1 338 52 62 VAL HG1 H 0.795 0.03 2 339 52 62 VAL HG2 H 0.774 0.03 2 340 52 62 VAL CA C 64.88 0.12 1 341 52 62 VAL CB C 35.47 0.12 1 342 52 62 VAL N N 119.4 0.15 1 343 53 63 ALA H H 8.249 0.03 1 344 53 63 ALA HA H 4.247 0.03 1 345 53 63 ALA HB H 1.236 0.03 1 346 53 63 ALA CA C 55.21 0.12 1 347 53 63 ALA CB C 21.60 0.12 1 348 53 63 ALA N N 127.6 0.15 1 349 54 64 THR H H 7.960 0.03 1 350 54 64 THR HA H 4.163 0.03 1 351 54 64 THR HG2 H 1.059 0.03 1 352 54 64 THR CA C 64.59 0.12 1 353 54 64 THR CB C 73.42 0.12 1 354 54 64 THR N N 114.0 0.15 1 355 55 65 VAL H H 8.027 0.03 1 356 55 65 VAL HA H 3.961 0.03 1 357 55 65 VAL HB H 1.860 0.03 1 358 55 65 VAL HG1 H 0.746 0.03 2 359 55 65 VAL CA C 65.23 0.12 1 360 55 65 VAL CB C 31.25 0.12 1 361 55 65 VAL N N 122.5 0.15 1 362 56 66 ALA H H 8.185 0.03 1 363 56 66 ALA HA H 4.128 0.03 1 364 56 66 ALA HB H 1.211 0.03 1 365 56 66 ALA CA C 55.33 0.12 1 366 56 66 ALA CB C 21.64 0.12 1 367 56 66 ALA N N 127.9 0.15 1 368 57 67 GLU H H 8.136 0.03 1 369 57 67 GLU HA H 4.079 0.03 1 370 57 67 GLU HB2 H 1.787 0.03 2 371 57 67 GLU HG2 H 2.127 0.03 2 372 57 67 GLU HG3 H 2.094 0.03 2 373 57 67 GLU CA C 59.40 0.12 1 374 57 67 GLU CB C 29.49 0.12 1 375 57 67 GLU N N 120.5 0.15 1 376 58 68 LYS H H 8.218 0.03 1 377 58 68 LYS HA H 4.094 0.03 1 378 58 68 LYS HB2 H 1.766 0.03 2 379 58 68 LYS HG2 H 1.592 0.03 2 380 58 68 LYS CA C 59.38 0.12 1 381 58 68 LYS CB C 34.67 0.12 1 382 58 68 LYS N N 122.1 0.15 1 383 59 69 THR H H 8.046 0.03 1 384 59 69 THR HA H 4.202 0.03 1 385 59 69 THR HB H 4.330 0.03 1 386 59 69 THR HG2 H 1.035 0.03 1 387 59 69 THR CA C 62.29 0.12 1 388 59 69 THR CB C 70.29 0.12 1 389 59 69 THR N N 116.2 0.15 1 390 60 70 LYS H H 8.181 0.03 1 391 60 70 LYS HA H 4.148 0.03 1 392 60 70 LYS HG2 H 1.609 0.03 4 393 60 70 LYS HD2 H 1.514 0.03 4 394 60 70 LYS CA C 59.29 0.12 1 395 60 70 LYS CB C 35.31 0.12 1 396 60 70 LYS N N 123.6 0.15 1 397 61 71 GLU H H 8.179 0.03 1 398 61 71 GLU HA H 4.069 0.03 1 399 61 71 GLU HB2 H 1.753 0.03 2 400 61 71 GLU HG2 H 2.083 0.03 2 401 61 71 GLU CA C 59.51 0.12 1 402 61 71 GLU CB C 30.74 0.12 1 403 61 71 GLU N N 121.7 0.15 1 404 62 72 GLN H H 8.022 0.03 1 405 62 72 GLN HA H 4.046 0.03 1 406 62 72 GLN HB2 H 1.678 0.03 2 407 62 72 GLN HB3 H 2.054 0.03 2 408 62 72 GLN CA C 58.31 0.12 1 409 62 72 GLN CB C 31.46 0.12 1 410 62 72 GLN N N 121.4 0.15 1 411 63 73 VAL H H 7.960 0.03 1 412 63 73 VAL HA H 3.979 0.03 1 413 63 73 VAL HB H 1.903 0.03 1 414 63 73 VAL HG1 H 0.790 0.03 2 415 63 73 VAL CA C 65.08 0.12 1 416 63 73 VAL CB C 32.50 0.12 1 417 63 73 VAL N N 121.8 0.15 1 418 64 74 THR H H 8.040 0.03 1 419 64 74 THR HA H 4.186 0.03 1 420 64 74 THR HB H 4.321 0.03 1 421 64 74 THR HG2 H 1.037 0.03 1 422 64 74 THR CA C 64.60 0.12 1 423 64 74 THR CB C 72.96 0.12 1 424 64 74 THR N N 117.4 0.15 1 425 65 75 ASN H H 8.243 0.03 1 426 65 75 ASN HA H 4.411 0.03 1 427 65 75 ASN HB2 H 2.489 0.03 2 428 65 75 ASN HB3 H 2.445 0.03 2 429 65 75 ASN CA C 56.05 0.12 1 430 65 75 ASN CB C 41.72 0.12 1 431 65 75 ASN N N 121.3 0.15 1 432 66 76 VAL H H 7.980 0.03 1 433 66 76 VAL HA H 3.945 0.03 1 434 66 76 VAL HB H 1.917 0.03 1 435 66 76 VAL HG1 H 0.771 0.03 2 436 66 76 VAL HG2 H 0.758 0.03 2 437 66 76 VAL CA C 65.38 0.12 1 438 66 76 VAL CB C 35.25 0.12 1 439 66 76 VAL N N 120.3 0.15 1 440 67 77 GLY H H 8.317 0.03 1 441 67 77 GLY HA2 H 3.806 0.03 2 442 67 77 GLY CA C 48.13 0.12 1 443 67 77 GLY N N 112.2 0.15 1 444 68 78 GLY H H 8.018 0.03 1 445 68 78 GLY HA2 H 3.792 0.03 2 446 68 78 GLY CA C 47.89 0.12 1 447 68 78 GLY N N 108.5 0.15 1 448 69 79 ALA H H 7.940 0.03 1 449 69 79 ALA HA H 4.196 0.03 1 450 69 79 ALA HB H 1.196 0.03 1 451 69 79 ALA CA C 55.10 0.12 1 452 69 79 ALA CB C 21.89 0.12 1 453 69 79 ALA N N 124.7 0.15 1 454 70 80 VAL H H 7.962 0.03 1 455 70 80 VAL HA H 3.925 0.03 1 456 70 80 VAL HB H 1.877 0.03 1 457 70 80 VAL HG1 H 0.782 0.03 2 458 70 80 VAL HG2 H 0.760 0.03 2 459 70 80 VAL CA C 65.19 0.12 1 460 70 80 VAL CB C 34.33 0.12 1 461 70 80 VAL N N 119.9 0.15 1 462 71 81 VAL H H 8.122 0.03 1 463 71 81 VAL HA H 4.053 0.03 1 464 71 81 VAL HB H 1.913 0.03 1 465 71 81 VAL HG1 H 0.764 0.03 2 466 71 81 VAL HG2 H 0.758 0.03 2 467 71 81 VAL CA C 64.98 0.12 1 468 71 81 VAL CB C 35.82 0.12 1 469 71 81 VAL N N 124.6 0.15 1 470 72 82 THR H H 8.043 0.03 1 471 72 82 THR HA H 4.206 0.03 1 472 72 82 THR HB H 4.378 0.03 1 473 72 82 THR HG2 H 1.044 0.03 1 474 72 82 THR CA C 65.07 0.12 1 475 72 82 THR CB C 67.09 0.12 1 476 72 82 THR N N 117.5 0.15 1 477 73 83 GLY H H 8.200 0.03 1 478 73 83 GLY HA2 H 3.836 0.03 2 479 73 83 GLY CA C 48.06 0.12 1 480 73 83 GLY N N 110.8 0.15 1 481 74 84 VAL H H 7.844 0.03 1 482 74 84 VAL HA H 3.917 0.03 1 483 74 84 VAL HB H 1.909 0.03 1 484 74 84 VAL HG1 H 0.768 0.03 2 485 74 84 VAL HG2 H 0.755 0.03 2 486 74 84 VAL CA C 65.07 0.12 1 487 74 84 VAL CB C 35.66 0.12 1 488 74 84 VAL N N 119.2 0.15 1 489 75 85 THR H H 8.048 0.03 1 490 75 85 THR HA H 4.189 0.03 1 491 75 85 THR HB H 4.326 0.03 1 492 75 85 THR HG2 H 1.047 0.03 1 493 75 85 THR CA C 64.58 0.12 1 494 75 85 THR CB C 72.96 0.12 1 495 75 85 THR N N 118.2 0.15 1 496 76 86 ALA H H 8.116 0.03 1 497 76 86 ALA HA H 4.112 0.03 1 498 76 86 ALA HB H 1.195 0.03 1 499 76 86 ALA CA C 55.21 0.12 1 500 76 86 ALA CB C 21.94 0.12 1 501 76 86 ALA N N 126.9 0.15 1 502 77 87 VAL H H 7.877 0.03 1 503 77 87 VAL HA H 3.888 0.03 1 504 77 87 VAL HB H 1.889 0.03 1 505 77 87 VAL HG1 H 0.773 0.03 2 506 77 87 VAL CA C 65.05 0.12 1 507 77 87 VAL CB C 35.66 0.12 1 508 77 87 VAL N N 119.3 0.15 1 509 78 88 ALA H H 8.143 0.03 1 510 78 88 ALA HA H 4.125 0.03 1 511 78 88 ALA HB H 1.196 0.03 1 512 78 88 ALA CA C 55.30 0.12 1 513 78 88 ALA CB C 21.49 0.12 1 514 78 88 ALA N N 127.5 0.15 1 515 79 89 GLN H H 8.217 0.03 1 516 79 89 GLN HA H 4.081 0.03 1 517 79 89 GLN HB2 H 1.630 0.03 2 518 79 89 GLN HB3 H 1.805 0.03 2 519 79 89 GLN HG2 H 2.134 0.03 2 520 79 89 GLN CA C 59.22 0.12 1 521 79 89 GLN CB C 31.47 0.12 1 522 79 89 GLN N N 120.1 0.15 1 523 80 90 LYS H H 8.195 0.03 1 524 80 90 LYS HA H 4.127 0.03 1 525 80 90 LYS HB2 H 1.616 0.03 2 526 80 90 LYS CA C 59.17 0.12 1 527 80 90 LYS CB C 35.28 0.12 1 528 80 90 LYS N N 123.2 0.15 1 529 81 91 THR H H 8.036 0.03 1 530 81 91 THR HA H 4.209 0.03 1 531 81 91 THR HB H 4.209 0.03 1 532 81 91 THR HG2 H 1.038 0.03 1 533 81 91 THR CA C 64.70 0.12 1 534 81 91 THR CB C 72.70 0.12 1 535 81 91 THR N N 114.9 0.15 1 536 82 92 VAL H H 7.956 0.03 1 537 82 92 VAL HA H 4.011 0.03 1 538 82 92 VAL HB H 1.802 0.03 1 539 82 92 VAL HG1 H 0.732 0.03 2 540 82 92 VAL CA C 65.04 0.12 1 541 82 92 VAL CB C 35.79 0.12 1 542 82 92 VAL N N 122.8 0.15 1 543 83 93 GLU H H 8.330 0.03 1 544 83 93 GLU HA H 4.111 0.03 1 545 83 93 GLU HB2 H 1.796 0.03 2 546 83 93 GLU HG2 H 2.073 0.03 2 547 83 93 GLU CA C 59.61 0.12 1 548 83 93 GLU CB C 32.89 0.12 1 549 83 93 GLU N N 124.6 0.15 1 550 84 94 GLY H H 8.195 0.03 1 551 84 94 GLY HA2 H 3.761 0.03 2 552 84 94 GLY CA C 47.88 0.12 1 553 84 94 GLY N N 109.8 0.15 1 554 85 95 ALA H H 8.032 0.03 1 555 85 95 ALA HA H 3.901 0.03 1 556 85 95 ALA HB H 1.235 0.03 1 557 85 95 ALA CA C 55.54 0.12 1 558 85 95 ALA CB C 21.83 0.12 1 559 85 95 ALA N N 123.7 0.15 1 560 86 96 GLY H H 8.260 0.03 1 561 86 96 GLY HA2 H 3.793 0.03 2 562 86 96 GLY CA C 48.07 0.12 1 563 86 96 GLY N N 107.8 0.15 1 564 87 97 SER H H 7.934 0.03 1 565 87 97 SER HA H 4.290 0.03 1 566 87 97 SER CA C 61.07 0.12 1 567 87 97 SER CB C 66.66 0.12 1 568 87 97 SER N N 115.4 0.15 1 569 88 98 ILE H H 7.957 0.03 1 570 88 98 ILE HA H 4.021 0.03 1 571 88 98 ILE HB H 1.721 0.03 1 572 88 98 ILE HG12 H 1.215 0.03 2 573 88 98 ILE HG2 H 0.765 0.03 1 574 88 98 ILE CA C 64.59 0.12 1 575 88 98 ILE CB C 35.45 0.12 1 576 88 98 ILE N N 122.5 0.15 1 577 89 99 ALA H H 8.119 0.03 1 578 89 99 ALA HA H 4.120 0.03 1 579 89 99 ALA HB H 1.206 0.03 1 580 89 99 ALA CA C 55.14 0.12 1 581 89 99 ALA CB C 21.86 0.12 1 582 89 99 ALA N N 127.4 0.15 1 583 90 100 ALA H H 8.040 0.03 1 584 90 100 ALA HA H 3.921 0.03 1 585 90 100 ALA HB H 1.235 0.03 1 586 90 100 ALA CA C 55.31 0.12 1 587 90 100 ALA CB C 21.70 0.12 1 588 90 100 ALA N N 123.0 0.15 1 589 91 101 ALA H H 8.030 0.03 1 590 91 101 ALA HA H 3.922 0.03 1 591 91 101 ALA HB H 1.244 0.03 1 592 91 101 ALA CA C 55.49 0.12 1 593 91 101 ALA CB C 21.88 0.12 1 594 91 101 ALA N N 123.0 0.15 1 595 92 102 THR H H 7.838 0.03 1 596 92 102 THR HA H 4.142 0.03 1 597 92 102 THR HG2 H 1.037 0.03 1 598 92 102 THR CA C 59.95 0.12 1 599 92 102 THR CB C 70.26 0.12 1 600 92 102 THR N N 112.0 0.15 1 601 93 103 GLY H H 8.077 0.03 1 602 93 103 GLY HA2 H 3.762 0.03 2 603 93 103 GLY CA C 48.03 0.12 1 604 93 103 GLY N N 110.4 0.15 1 605 94 104 PHE H H 7.827 0.03 1 606 94 104 PHE HA H 4.754 0.03 1 607 94 104 PHE HB2 H 2.835 0.03 2 608 94 104 PHE HB3 H 2.934 0.03 2 609 94 104 PHE CA C 60.50 0.12 1 610 94 104 PHE CB C 41.85 0.12 1 611 94 104 PHE N N 120.1 0.15 1 612 95 105 VAL H H 7.830 0.03 1 613 95 105 VAL HA H 3.862 0.03 1 614 95 105 VAL CA C 64.79 0.12 1 615 95 105 VAL CB C 34.85 0.12 1 616 95 105 VAL N N 122.9 0.15 1 617 96 106 LYS H H 8.152 0.03 1 618 96 106 LYS HA H 4.210 0.03 1 619 96 106 LYS HB2 H 1.614 0.03 4 620 96 106 LYS HG2 H 1.637 0.03 4 621 96 106 LYS HD2 H 1.481 0.03 2 622 96 106 LYS CA C 59.08 0.12 1 623 96 106 LYS CB C 35.61 0.12 1 624 96 106 LYS N N 125.9 0.15 1 625 97 107 LYS H H 8.232 0.03 1 626 97 107 LYS HA H 4.119 0.03 1 627 97 107 LYS HB2 H 1.614 0.03 2 628 97 107 LYS HG2 H 1.628 0.03 2 629 97 107 LYS HG3 H 1.591 0.03 2 630 97 107 LYS HD2 H 1.503 0.03 2 631 97 107 LYS HE2 H 2.930 0.03 2 632 97 107 LYS CA C 59.27 0.12 1 633 97 107 LYS CB C 35.51 0.12 1 634 97 107 LYS N N 123.5 0.15 1 635 98 108 ASP H H 8.176 0.03 1 636 98 108 ASP HA H 4.454 0.03 1 637 98 108 ASP HB2 H 2.532 0.03 2 638 98 108 ASP HB3 H 2.443 0.03 2 639 98 108 ASP CA C 57.24 0.12 1 640 98 108 ASP CB C 42.44 0.12 1 641 98 108 ASP N N 121.1 0.15 1 642 99 109 GLN H H 8.105 0.03 1 643 99 109 GLN HA H 4.087 0.03 1 644 99 109 GLN HB2 H 1.796 0.03 2 645 99 109 GLN HG2 H 2.186 0.03 2 646 99 109 GLN CA C 58.64 0.12 1 647 99 109 GLN CB C 31.03 0.12 1 648 99 109 GLN N N 119.7 0.15 1 649 100 110 LEU H H 8.075 0.03 1 650 100 110 LEU HA H 4.158 0.03 1 651 100 110 LEU HB2 H 1.530 0.03 2 652 100 110 LEU HB3 H 1.431 0.03 2 653 100 110 LEU HD1 H 0.714 0.03 2 654 100 110 LEU HD2 H 0.676 0.03 2 655 100 110 LEU CA C 58.20 0.12 1 656 100 110 LEU CB C 45.35 0.12 1 657 100 110 LEU N N 122.7 0.15 1 658 101 111 GLY H H 8.248 0.03 1 659 101 111 GLY HA2 H 3.787 0.03 2 660 101 111 GLY HA3 H 3.803 0.03 2 661 101 111 GLY CA C 48.10 0.12 1 662 101 111 GLY N N 109.5 0.15 1 663 102 112 LYS H H 7.984 0.03 1 664 102 112 LYS HA H 4.178 0.03 1 665 102 112 LYS HB2 H 1.872 0.03 2 666 102 112 LYS HB3 H 1.829 0.03 2 667 102 112 LYS HG2 H 1.655 0.03 2 668 102 112 LYS HG3 H 1.582 0.03 2 669 102 112 LYS HD2 H 1.499 0.03 2 670 102 112 LYS CA C 58.99 0.12 1 671 102 112 LYS CB C 35.50 0.12 1 672 102 112 LYS N N 120.5 0.15 1 673 103 113 ASN H H 8.385 0.03 1 674 103 113 ASN HA H 4.522 0.03 1 675 103 113 ASN HB2 H 2.658 0.03 2 676 103 113 ASN HB3 H 2.589 0.03 2 677 103 113 ASN CA C 56.09 0.12 1 678 103 113 ASN CB C 41.47 0.12 1 679 103 113 ASN N N 119.6 0.15 1 680 104 114 GLU H H 8.250 0.03 1 681 104 114 GLU HA H 4.157 0.03 1 682 104 114 GLU HB2 H 1.742 0.03 2 683 104 114 GLU HG2 H 2.092 0.03 2 684 104 114 GLU CA C 57.25 0.12 1 685 104 114 GLU CB C 30.51 0.12 1 686 104 114 GLU N N 121.2 0.15 1 687 105 115 GLU H H 8.228 0.03 1 688 105 115 GLU HA H 4.134 0.03 1 689 105 115 GLU HB2 H 1.771 0.03 2 690 105 115 GLU HB3 H 1.867 0.03 2 691 105 115 GLU HG2 H 2.094 0.03 2 692 105 115 GLU CA C 59.62 0.12 1 693 105 115 GLU CB C 32.72 0.12 1 694 105 115 GLU N N 121.6 0.15 1 695 106 116 GLY H H 8.193 0.03 1 696 106 116 GLY HA2 H 3.750 0.03 2 697 106 116 GLY HA3 H 3.792 0.03 2 698 106 116 GLY CA C 47.80 0.12 1 699 106 116 GLY N N 110.1 0.15 1 700 107 117 ALA H H 7.909 0.03 1 701 107 117 ALA HA H 4.460 0.03 1 702 107 117 ALA HB H 1.189 0.03 1 703 107 117 ALA CA C 53.25 0.12 1 704 107 117 ALA CB C 20.53 0.12 1 705 107 117 ALA N N 124.5 0.15 1 706 108 118 PRO HA H 4.302 0.03 1 707 108 118 PRO CA C 65.92 0.12 1 708 108 118 PRO CB C 34.18 0.12 1 709 109 119 GLN H H 8.341 0.03 1 710 109 119 GLN HA H 4.143 0.03 1 711 109 119 GLN HB2 H 1.925 0.03 2 712 109 119 GLN HB3 H 1.815 0.03 2 713 109 119 GLN HG2 H 2.096 0.03 2 714 109 119 GLN HG3 H 2.225 0.03 2 715 109 119 GLN CA C 58.55 0.12 1 716 109 119 GLN CB C 32.08 0.12 1 717 109 119 GLN N N 120.7 0.15 1 718 110 120 GLU H H 8.275 0.03 1 719 110 120 GLU HA H 4.142 0.03 1 720 110 120 GLU HB2 H 1.762 0.03 2 721 110 120 GLU HG2 H 2.072 0.03 2 722 110 120 GLU CA C 59.50 0.12 1 723 110 120 GLU CB C 32.85 0.12 1 724 110 120 GLU N N 121.9 0.15 1 725 111 121 GLY H H 8.250 0.03 1 726 111 121 GLY HA2 H 3.812 0.03 2 727 111 121 GLY CA C 48.07 0.12 1 728 111 121 GLY N N 109.9 0.15 1 729 112 122 ILE H H 7.750 0.03 1 730 112 122 ILE HA H 4.016 0.03 1 731 112 122 ILE HB H 1.703 0.03 1 732 112 122 ILE HG12 H 1.476 0.03 2 733 112 122 ILE HG2 H 0.756 0.03 1 734 112 122 ILE CA C 63.76 0.12 1 735 112 122 ILE CB C 41.63 0.12 1 736 112 122 ILE N N 119.8 0.15 1 737 113 123 LEU H H 8.372 0.03 1 738 113 123 LEU HA H 4.222 0.03 1 739 113 123 LEU HB2 H 1.422 0.03 2 740 113 123 LEU HB3 H 1.467 0.03 2 741 113 123 LEU HD1 H 0.750 0.03 2 742 113 123 LEU HD2 H 0.701 0.03 2 743 113 123 LEU CA C 57.80 0.12 1 744 113 123 LEU CB C 45.55 0.12 1 745 113 123 LEU N N 127.1 0.15 1 746 114 124 GLU H H 8.174 0.03 1 747 114 124 GLU HA H 4.099 0.03 1 748 114 124 GLU HB2 H 1.657 0.03 2 749 114 124 GLU HG2 H 2.105 0.03 2 750 114 124 GLU CA C 59.28 0.12 1 751 114 124 GLU CB C 32.92 0.12 1 752 114 124 GLU N N 122.3 0.15 1 753 115 125 ASP H H 8.121 0.03 1 754 115 125 ASP HA H 4.411 0.03 1 755 115 125 ASP HB2 H 2.505 0.03 2 756 115 125 ASP HB3 H 2.394 0.03 2 757 115 125 ASP CA C 56.99 0.12 1 758 115 125 ASP CB C 43.87 0.12 1 759 115 125 ASP N N 121.2 0.15 1 760 116 126 MET H H 7.990 0.03 1 761 116 126 MET HA H 4.407 0.03 1 762 116 126 MET HB2 H 1.900 0.03 2 763 116 126 MET HB3 H 2.416 0.03 2 764 116 126 MET HG2 H 2.346 0.03 2 765 116 126 MET CA C 53.76 0.12 1 766 116 126 MET CB C 32.94 0.12 1 767 116 126 MET N N 121.3 0.15 1 768 117 127 PRO HA H 4.318 0.03 1 769 117 127 PRO CA C 65.72 0.12 1 770 117 127 PRO CB C 34.14 0.12 1 771 118 128 VAL H H 8.017 0.03 1 772 118 128 VAL HA H 3.967 0.03 1 773 118 128 VAL HB H 1.845 0.03 1 774 118 128 VAL HG1 H 0.765 0.03 2 775 118 128 VAL CA C 64.70 0.12 1 776 118 128 VAL CB C 35.15 0.12 1 777 118 128 VAL N N 120.2 0.15 1 778 119 129 ASP H H 8.251 0.03 1 779 119 129 ASP HA H 4.716 0.03 1 780 119 129 ASP HB2 H 2.607 0.03 2 781 119 129 ASP HB3 H 2.356 0.03 2 782 119 129 ASP CA C 54.73 0.12 1 783 119 129 ASP CB C 44.02 0.12 1 784 119 129 ASP N N 125.1 0.15 1 785 120 130 PRO HA H 4.198 0.03 1 786 120 130 PRO CA C 66.35 0.12 1 787 120 130 PRO CB C 34.79 0.12 1 788 121 131 ASP H H 8.169 0.03 1 789 121 131 ASP HA H 4.473 0.03 1 790 121 131 ASP HB2 H 2.574 0.03 2 791 121 131 ASP HB3 H 2.446 0.03 2 792 121 131 ASP CA C 57.29 0.12 1 793 121 131 ASP CB C 43.12 0.12 1 794 121 131 ASP N N 119.0 0.15 1 795 122 132 ASN H H 7.906 0.03 1 796 122 132 ASN HA H 4.528 0.03 1 797 122 132 ASN HB2 H 2.668 0.03 2 798 122 132 ASN HB3 H 2.567 0.03 2 799 122 132 ASN CA C 56.26 0.12 1 800 122 132 ASN CB C 41.91 0.12 1 801 122 132 ASN N N 118.9 0.15 1 802 123 133 GLU H H 8.182 0.03 1 803 123 133 GLU HA H 4.072 0.03 1 804 123 133 GLU HB2 H 1.843 0.03 2 805 123 133 GLU HB3 H 1.754 0.03 2 806 123 133 GLU HG2 H 2.203 0.03 2 807 123 133 GLU HG3 H 2.093 0.03 2 808 123 133 GLU CA C 59.65 0.12 1 809 123 133 GLU CB C 32.71 0.12 1 810 123 133 GLU N N 121.5 0.15 1 811 124 134 ALA H H 8.002 0.03 1 812 124 134 ALA HA H 4.380 0.03 1 813 124 134 ALA HB H 1.141 0.03 1 814 124 134 ALA CA C 55.17 0.12 1 815 124 134 ALA CB C 21.64 0.12 1 816 124 134 ALA N N 123.9 0.15 1 817 125 135 TYR H H 7.760 0.03 1 818 125 135 TYR HA H 4.268 0.03 1 819 125 135 TYR HB2 H 2.846 0.03 2 820 125 135 TYR HB3 H 2.796 0.03 2 821 125 135 TYR CA C 60.50 0.12 1 822 125 135 TYR CB C 41.63 0.12 1 823 125 135 TYR N N 119.1 0.15 1 824 126 136 GLU H H 7.914 0.03 1 825 126 136 GLU HA H 4.091 0.03 1 826 126 136 GLU HB2 H 1.776 0.03 2 827 126 136 GLU HB3 H 1.679 0.03 2 828 126 136 GLU HG2 H 2.032 0.03 2 829 126 136 GLU HG3 H 1.971 0.03 2 830 126 136 GLU CA C 58.53 0.12 1 831 126 136 GLU CB C 33.16 0.12 1 832 126 136 GLU N N 123.1 0.15 1 833 127 137 MET H H 8.158 0.03 1 834 127 137 MET HA H 4.221 0.03 1 835 127 137 MET HB2 H 1.981 0.03 2 836 127 137 MET HG2 H 2.432 0.03 2 837 127 137 MET HG3 H 2.480 0.03 2 838 127 137 MET CA C 56.06 0.12 1 839 127 137 MET CB C 35.45 0.12 1 840 127 137 MET N N 123.4 0.15 1 841 128 138 PRO HA H 4.310 0.03 1 842 128 138 PRO CA C 65.91 0.12 1 843 128 138 PRO CB C 34.63 0.12 1 844 129 139 SER H H 8.213 0.03 1 845 129 139 SER HA H 4.256 0.03 1 846 129 139 SER HB2 H 3.715 0.03 2 847 129 139 SER CA C 61.02 0.12 1 848 129 139 SER CB C 67.00 0.12 1 849 129 139 SER N N 116.2 0.15 1 850 130 140 GLU H H 8.336 0.03 1 851 130 140 GLU HA H 4.138 0.03 1 852 130 140 GLU HB2 H 1.763 0.03 2 853 130 140 GLU HG2 H 1.908 0.03 2 854 130 140 GLU HG3 H 1.972 0.03 2 855 130 140 GLU CA C 59.40 0.12 1 856 130 140 GLU CB C 32.80 0.12 1 857 130 140 GLU N N 122.7 0.15 1 858 131 141 GLU H H 8.181 0.03 1 859 131 141 GLU HA H 4.069 0.03 1 860 131 141 GLU HB2 H 1.785 0.03 2 861 131 141 GLU HG2 H 2.119 0.03 2 862 131 141 GLU CA C 59.68 0.12 1 863 131 141 GLU CB C 32.80 0.12 1 864 131 141 GLU N N 121.7 0.15 1 865 132 142 GLY H H 8.170 0.03 1 866 132 142 GLY HA2 H 3.757 0.03 2 867 132 142 GLY HA3 H 3.757 0.03 2 868 132 142 GLY CA C 47.99 0.12 1 869 132 142 GLY N N 109.7 0.15 1 870 133 143 TYR H H 7.826 0.03 1 871 133 143 TYR HA H 4.354 0.03 1 872 133 143 TYR HB2 H 2.908 0.03 2 873 133 143 TYR HB3 H 2.786 0.03 2 874 133 143 TYR CA C 60.87 0.12 1 875 133 143 TYR CB C 41.70 0.12 1 876 133 143 TYR N N 119.8 0.15 1 877 134 144 GLN H H 8.014 0.03 1 878 134 144 GLN HA H 4.038 0.03 1 879 134 144 GLN HB2 H 1.662 0.03 2 880 134 144 GLN HG2 H 2.041 0.03 2 881 134 144 GLN CA C 58.11 0.12 1 882 134 144 GLN CB C 32.42 0.12 1 883 134 144 GLN N N 121.6 0.15 1 884 135 145 ASP H H 8.007 0.03 1 885 135 145 ASP HA H 4.409 0.03 1 886 135 145 ASP HB2 H 2.640 0.03 2 887 135 145 ASP HB3 H 2.438 0.03 2 888 135 145 ASP CA C 56.96 0.12 1 889 135 145 ASP CB C 43.37 0.12 1 890 135 145 ASP N N 121.6 0.15 1 891 136 146 TYR H H 7.820 0.03 1 892 136 146 TYR HA H 4.262 0.03 1 893 136 146 TYR HB2 H 2.801 0.03 2 894 136 146 TYR CA C 60.35 0.12 1 895 136 146 TYR CB C 41.77 0.12 1 896 136 146 TYR N N 119.5 0.15 1 897 137 147 GLU H H 8.003 0.03 1 898 137 147 GLU HA H 4.380 0.03 1 899 137 147 GLU HB2 H 1.722 0.03 2 900 137 147 GLU HB3 H 1.751 0.03 2 901 137 147 GLU HG2 H 1.920 0.03 2 902 137 147 GLU CA C 56.39 0.12 1 903 137 147 GLU CB C 32.93 0.12 1 904 137 147 GLU N N 124.7 0.15 1 905 138 148 PRO HA H 4.203 0.03 1 906 138 148 PRO CA C 65.77 0.12 1 907 138 148 PRO CB C 34.30 0.12 1 908 139 149 GLU H H 8.280 0.03 1 909 139 149 GLU HA H 4.076 0.03 1 910 139 149 GLU HB2 H 1.774 0.03 2 911 139 149 GLU HB3 H 1.905 0.03 2 912 139 149 GLU HG2 H 2.159 0.03 2 913 139 149 GLU HG3 H 2.094 0.03 2 914 139 149 GLU CA C 59.35 0.12 1 915 139 149 GLU CB C 32.79 0.12 1 916 139 149 GLU N N 121.2 0.15 1 917 140 150 ALA H H 7.747 0.03 1 918 140 150 ALA HA H 3.950 0.03 1 919 140 150 ALA HB H 1.166 0.03 1 920 140 150 ALA CA C 56.49 0.12 1 921 140 150 ALA CB C 22.87 0.12 1 922 140 150 ALA N N 130.4 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 392 393 '619,620' stop_ save_