data_27900 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification of a short peptide motif in the N-terminal region of alpha-synuclein that plays a critical role in aggregation and function ; _BMRB_accession_number 27900 _BMRB_flat_file_name bmr27900.str _Entry_type original _Submission_date 2019-05-13 _Accession_date 2019-05-13 _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 Maya-Martinez Roberto . . 2 Doherty Ciaran . . 3 Ulamec Sabine . . 4 Brockwell David . . 5 Radford Sheena E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 622 "13C chemical shifts" 404 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16300 'Unfolded state of alpha synuclein' 16342 'Alpha synuclein at pH 3' 16939 'WT-alpha synuclein' 17649 'Partially assignment of alpha synuclein' 17665 'Human alpha synuclein' 17910 'alpha synuclein in vesicles' 18857 'NMR assignments of alpha-synuclein at different pHs' 18860 'Solid state assignment of alpha synuclein' 19257 'alpha synuclein assignment in E. Coli cells' 19337 'Alpha synuclein in PBS' 25227 'assignment of alpha synuclein, monomeric state' 27901 'Human DDP1P2 Alpha-Synuclein' 6968 'NMR assignments of alpha-synuclein' stop_ _Original_release_date 2019-05-13 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A short motif in the N-terminal region of alpha-synuclein is critical for both aggregation and function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32157247 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doherty Ciaran . . 2 Ulamec Sabine . . 3 'Maya Martinez' 'Roberto Carlos' . . 4 Good Sarah . . 5 Makepeace Jemma . . 6 Khan Nasir . . 7 'van Oosten-Hawle' Patricija . . 8 Radford Sheena . . 9 Brockwell David . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 27 _Journal_issue 3 _Journal_ISSN 1545-9985 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 249 _Page_last 259 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human alpha-Synuclein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human alpha-Synuclein' $Human_alpha-Synuclein stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Human_alpha-Synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_alpha-Synuclein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LEU 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 ALA 54 THR 55 VAL 56 ALA 57 GLU 58 LYS 59 THR 60 LYS 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 LYS 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 SER 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 LEU 101 GLY 102 LYS 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 ASP 122 ASN 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Human_alpha-Synuclein 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 $Human_alpha-Synuclein 'recombinant technology' . Escherichia coli BL21(DE3) DE3 pET23a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_h-a-Synuclein _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_alpha-Synuclein 500 uM '[U-13C; U-15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2018.275.17.17 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . frank.delaglio@nist.gov stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version v.2.4.2 loop_ _Vendor _Address _Electronic_address CCPN ; Department of Biochemistry University of Cambridge 80 Tennis Court Road Old Addenbrooke's Site Cambridge CB2 1GA United Kingdom ; ccpnmr@jiscmail.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model Oxford _Field_strength 750 _Details ; Spectrometer equiped with TCI-cryoprobe (1H-optimized triple resonance NMR inverse ). With Bruker Avance III HD console ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $h-a-Synuclein save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $h-a-Synuclein save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $h-a-Synuclein save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $h-a-Synuclein save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $h-a-Synuclein save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $h-a-Synuclein save_ save_3D_HN(CA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)NH' _Sample_label $h-a-Synuclein save_ save_3D_HN(CO)CACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $h-a-Synuclein save_ save_3D_HNNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNNH' _Sample_label $h-a-Synuclein save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $h-a-Synuclein save_ save_3D_hCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCCH-TOCSY' _Sample_label $h-a-Synuclein save_ save_3D_HcCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCH-TOCSY' _Sample_label $h-a-Synuclein save_ ####################### # Sample conditions # ####################### save_Low_salt_at_pH_4.5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . 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_Human-aSyn_at_low-salt_and_low_pH _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CA)NH' '3D HNNH' '3D 1H-15N TOCSY' '3D hCCH-TOCSY' '3D HcCH-TOCSY' stop_ loop_ _Sample_label $h-a-Synuclein stop_ _Sample_conditions_label $Low_salt_at_pH_4.5 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human alpha-Synuclein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.076 . . 2 1 1 MET HB2 H 2.100 . . 3 1 1 MET HB3 H 2.524 . . 4 1 1 MET C C 171.792 . . 5 1 1 MET CA C 55.004 . . 6 1 1 MET CB C 32.768 . . 7 1 1 MET CG C 30.707 . . 8 2 2 ASP H H 8.786 . . 9 2 2 ASP HA H 4.669 . . 10 2 2 ASP HB2 H 2.549 . . 11 2 2 ASP HB3 H 2.549 . . 12 2 2 ASP C C 175.688 . . 13 2 2 ASP CA C 54.128 . . 14 2 2 ASP CB C 41.422 . . 15 2 2 ASP N N 124.753 . . 16 3 3 VAL H H 8.282 . . 17 3 3 VAL HA H 3.978 . . 18 3 3 VAL HB H 1.962 . . 19 3 3 VAL HG1 H 0.783 . . 20 3 3 VAL HG2 H 0.783 . . 21 3 3 VAL C C 175.783 . . 22 3 3 VAL CA C 62.514 . . 23 3 3 VAL CB C 32.672 . . 24 3 3 VAL CG1 C 20.282 . . 25 3 3 VAL N N 120.519 . . 26 4 4 PHE H H 8.358 . . 27 4 4 PHE HA H 4.540 . . 28 4 4 PHE HB2 H 3.018 . . 29 4 4 PHE HB3 H 3.018 . . 30 4 4 PHE C C 175.781 . . 31 4 4 PHE CA C 57.998 . . 32 4 4 PHE CB C 39.309 . . 33 4 4 PHE N N 123.611 . . 34 5 5 MET H H 8.234 . . 35 5 5 MET HA H 4.296 . . 36 5 5 MET HB2 H 2.471 . . 37 5 5 MET HB3 H 1.936 . . 38 5 5 MET C C 175.840 . . 39 5 5 MET CA C 55.400 . . 40 5 5 MET CB C 32.714 . . 41 5 5 MET N N 122.395 . . 42 6 6 LYS H H 8.285 . . 43 6 6 LYS HA H 4.180 . . 44 6 6 LYS HB2 H 1.755 . . 45 6 6 LYS HB3 H 1.755 . . 46 6 6 LYS HG2 H 1.396 . . 47 6 6 LYS C C 177.082 . . 48 6 6 LYS CA C 56.895 . . 49 6 6 LYS CB C 32.827 . . 50 6 6 LYS N N 122.704 . . 51 7 7 GLY H H 8.424 . . 52 7 7 GLY HA2 H 3.888 . . 53 7 7 GLY HA3 H 3.888 . . 54 7 7 GLY C C 174.099 . . 55 7 7 GLY CA C 45.276 . . 56 7 7 GLY N N 109.872 . . 57 8 8 LEU H H 8.072 . . 58 8 8 LEU HA H 4.332 . . 59 8 8 LEU HB2 H 1.567 . . 60 8 8 LEU HB3 H 1.567 . . 61 8 8 LEU HD1 H 0.844 . . 62 8 8 LEU HD2 H 0.844 . . 63 8 8 LEU C C 177.590 . . 64 8 8 LEU CA C 55.172 . . 65 8 8 LEU CB C 42.529 . . 66 8 8 LEU N N 121.565 . . 67 9 9 SER H H 8.335 . . 68 9 9 SER HA H 4.365 . . 69 9 9 SER HB2 H 3.808 . . 70 9 9 SER HB3 H 3.808 . . 71 9 9 SER C C 174.541 . . 72 9 9 SER CA C 58.405 . . 73 9 9 SER CB C 63.842 . . 74 9 9 SER N N 116.757 . . 75 10 10 LYS H H 8.388 . . 76 10 10 LYS HA H 4.261 . . 77 10 10 LYS HB2 H 1.675 . . 78 10 10 LYS HB3 H 1.798 . . 79 10 10 LYS HG2 H 1.389 . . 80 10 10 LYS HG3 H 1.389 . . 81 10 10 LYS C C 176.441 . . 82 10 10 LYS CA C 56.317 . . 83 10 10 LYS CB C 32.919 . . 84 10 10 LYS N N 123.661 . . 85 11 11 ALA H H 8.305 . . 86 11 11 ALA HA H 4.214 . . 87 11 11 ALA HB H 1.329 . . 88 11 11 ALA C C 177.886 . . 89 11 11 ALA CA C 52.647 . . 90 11 11 ALA CB C 19.130 . . 91 11 11 ALA N N 125.226 . . 92 12 12 LYS H H 8.343 . . 93 12 12 LYS HA H 4.206 . . 94 12 12 LYS HB2 H 1.734 . . 95 12 12 LYS HB3 H 1.734 . . 96 12 12 LYS HG2 H 1.387 . . 97 12 12 LYS HG3 H 1.387 . . 98 12 12 LYS C C 176.656 . . 99 12 12 LYS CA C 56.516 . . 100 12 12 LYS CB C 32.901 . . 101 12 12 LYS N N 120.819 . . 102 13 13 GLU H H 8.434 . . 103 13 13 GLU HA H 4.228 . . 104 13 13 GLU HB2 H 2.266 . . 105 13 13 GLU HB3 H 2.266 . . 106 13 13 GLU HG2 H 1.961 . . 107 13 13 GLU HG3 H 1.961 . . 108 13 13 GLU C C 176.928 . . 109 13 13 GLU CA C 56.716 . . 110 13 13 GLU CB C 30.041 . . 111 13 13 GLU N N 122.104 . . 112 14 14 GLY H H 8.469 . . 113 14 14 GLY HA2 H 3.899 . . 114 14 14 GLY HA3 H 3.899 . . 115 14 14 GLY C C 173.997 . . 116 14 14 GLY CA C 45.307 . . 117 14 14 GLY N N 110.078 . . 118 15 15 VAL H H 7.986 . . 119 15 15 VAL HA H 4.040 . . 120 15 15 VAL HB H 2.013 . . 121 15 15 VAL HG1 H 0.867 . . 122 15 15 VAL HG2 H 0.867 . . 123 15 15 VAL C C 176.454 . . 124 15 15 VAL CA C 62.649 . . 125 15 15 VAL CB C 32.674 . . 126 15 15 VAL N N 120.097 . . 127 16 16 VAL H H 8.289 . . 128 16 16 VAL HA H 4.013 . . 129 16 16 VAL HB H 1.983 . . 130 16 16 VAL HG1 H 0.889 . . 131 16 16 VAL HG2 H 0.889 . . 132 16 16 VAL C C 175.998 . . 133 16 16 VAL CA C 62.606 . . 134 16 16 VAL CB C 32.670 . . 135 16 16 VAL N N 125.128 . . 136 17 17 ALA H H 8.446 . . 137 17 17 ALA HA H 4.212 . . 138 17 17 ALA HB H 1.335 . . 139 17 17 ALA C C 177.694 . . 140 17 17 ALA CA C 52.558 . . 141 17 17 ALA CB C 19.060 . . 142 17 17 ALA N N 128.371 . . 143 18 18 ALA H H 8.313 . . 144 18 18 ALA HA H 4.176 . . 145 18 18 ALA HB H 1.348 . . 146 18 18 ALA C C 177.901 . . 147 18 18 ALA CA C 52.746 . . 148 18 18 ALA CB C 19.027 . . 149 18 18 ALA N N 123.612 . . 150 19 19 ALA H H 8.274 . . 151 19 19 ALA HA H 4.216 . . 152 19 19 ALA HB H 1.354 . . 153 19 19 ALA C C 178.184 . . 154 19 19 ALA CA C 52.767 . . 155 19 19 ALA CB C 19.022 . . 156 19 19 ALA N N 123.008 . . 157 20 20 GLU H H 8.316 . . 158 20 20 GLU HA H 4.192 . . 159 20 20 GLU HB2 H 2.265 . . 160 20 20 GLU HB3 H 2.265 . . 161 20 20 GLU HG2 H 1.970 . . 162 20 20 GLU HG3 H 1.970 . . 163 20 20 GLU C C 176.858 . . 164 20 20 GLU CA C 56.724 . . 165 20 20 GLU CB C 29.951 . . 166 20 20 GLU N N 119.951 . . 167 21 21 LYS H H 8.338 . . 168 21 21 LYS HA H 4.276 . . 169 21 21 LYS HB2 H 1.787 . . 170 21 21 LYS HB3 H 1.787 . . 171 21 21 LYS HG2 H 1.412 . . 172 21 21 LYS HG3 H 1.412 . . 173 21 21 LYS C C 177.128 . . 174 21 21 LYS CA C 56.760 . . 175 21 21 LYS CB C 32.844 . . 176 21 21 LYS N N 122.227 . . 177 22 22 THR H H 8.129 . . 178 22 22 THR HA H 4.178 . . 179 22 22 THR HG2 H 1.171 . . 180 22 22 THR C C 174.671 . . 181 22 22 THR CA C 62.415 . . 182 22 22 THR CB C 69.861 . . 183 22 22 THR N N 115.140 . . 184 23 23 LYS H H 8.354 . . 185 23 23 LYS HA H 4.237 . . 186 23 23 LYS HB2 H 1.765 . . 187 23 23 LYS HB3 H 1.765 . . 188 23 23 LYS HG2 H 1.387 . . 189 23 23 LYS HG3 H 1.387 . . 190 23 23 LYS C C 176.666 . . 191 23 23 LYS CA C 56.686 . . 192 23 23 LYS CB C 32.863 . . 193 23 23 LYS N N 123.702 . . 194 24 24 GLN H H 8.427 . . 195 24 24 GLN HA H 4.255 . . 196 24 24 GLN HB2 H 2.020 . . 197 24 24 GLN HB3 H 2.020 . . 198 24 24 GLN HG2 H 2.344 . . 199 24 24 GLN HG3 H 2.344 . . 200 24 24 GLN C C 176.600 . . 201 24 24 GLN CA C 56.293 . . 202 24 24 GLN CB C 29.262 . . 203 24 24 GLN N N 121.696 . . 204 25 25 GLY H H 8.485 . . 205 25 25 GLY HA2 H 3.918 . . 206 25 25 GLY HA3 H 3.918 . . 207 25 25 GLY C C 174.230 . . 208 25 25 GLY CA C 45.362 . . 209 25 25 GLY N N 110.500 . . 210 26 26 VAL H H 8.019 . . 211 26 26 VAL HA H 4.024 . . 212 26 26 VAL HB H 2.036 . . 213 26 26 VAL HG1 H 0.890 . . 214 26 26 VAL HG2 H 0.890 . . 215 26 26 VAL C C 176.340 . . 216 26 26 VAL CA C 62.672 . . 217 26 26 VAL CB C 32.681 . . 218 26 26 VAL N N 119.749 . . 219 27 27 ALA H H 8.430 . . 220 27 27 ALA HA H 4.243 . . 221 27 27 ALA HB H 1.335 . . 222 27 27 ALA C C 178.092 . . 223 27 27 ALA CA C 52.850 . . 224 27 27 ALA CB C 18.898 . . 225 27 27 ALA N N 127.341 . . 226 28 28 GLU H H 8.392 . . 227 28 28 GLU HA H 4.168 . . 228 28 28 GLU HB2 H 1.949 . . 229 28 28 GLU HB3 H 1.949 . . 230 28 28 GLU HG2 H 2.262 . . 231 28 28 GLU HG3 H 2.262 . . 232 28 28 GLU C C 176.566 . . 233 28 28 GLU CA C 56.737 . . 234 28 28 GLU CB C 29.943 . . 235 28 28 GLU N N 120.438 . . 236 29 29 ALA H H 8.306 . . 237 29 29 ALA HA H 4.181 . . 238 29 29 ALA HB H 1.349 . . 239 29 29 ALA C C 177.702 . . 240 29 29 ALA CA C 52.690 . . 241 29 29 ALA CB C 19.044 . . 242 29 29 ALA N N 124.946 . . 243 30 30 ALA H H 8.245 . . 244 30 30 ALA HA H 4.237 . . 245 30 30 ALA HB H 1.364 . . 246 30 30 ALA C C 178.442 . . 247 30 30 ALA CA C 52.793 . . 248 30 30 ALA CB C 19.024 . . 249 30 30 ALA N N 123.029 . . 250 31 31 GLY H H 8.324 . . 251 31 31 GLY HA2 H 3.895 . . 252 31 31 GLY HA3 H 3.895 . . 253 31 31 GLY C C 174.188 . . 254 31 31 GLY CA C 45.350 . . 255 31 31 GLY N N 107.771 . . 256 32 32 LYS H H 8.120 . . 257 32 32 LYS HA H 4.366 . . 258 32 32 LYS HB2 H 1.764 . . 259 32 32 LYS HB3 H 1.764 . . 260 32 32 LYS HG2 H 1.373 . . 261 32 32 LYS HG3 H 1.373 . . 262 32 32 LYS C C 176.977 . . 263 32 32 LYS CA C 56.325 . . 264 32 32 LYS CB C 33.161 . . 265 32 32 LYS N N 120.662 . . 266 33 33 THR H H 8.227 . . 267 33 33 THR HA H 4.313 . . 268 33 33 THR HB H 4.191 . . 269 33 33 THR HG2 H 1.160 . . 270 33 33 THR C C 174.637 . . 271 33 33 THR CA C 62.032 . . 272 33 33 THR CB C 70.028 . . 273 33 33 THR N N 115.492 . . 274 34 34 LYS H H 8.479 . . 275 34 34 LYS HA H 4.236 . . 276 34 34 LYS HB2 H 1.743 . . 277 34 34 LYS HB3 H 1.743 . . 278 34 34 LYS HG2 H 1.376 . . 279 34 34 LYS HG3 H 1.376 . . 280 34 34 LYS C C 176.504 . . 281 34 34 LYS CA C 56.543 . . 282 34 34 LYS CB C 32.998 . . 283 34 34 LYS N N 123.811 . . 284 35 35 GLU H H 8.446 . . 285 35 35 GLU HA H 4.219 . . 286 35 35 GLU HB2 H 1.962 . . 287 35 35 GLU HB3 H 1.962 . . 288 35 35 GLU HG2 H 2.270 . . 289 35 35 GLU HG3 H 2.270 . . 290 35 35 GLU C C 176.848 . . 291 35 35 GLU CA C 56.670 . . 292 35 35 GLU CB C 29.982 . . 293 35 35 GLU N N 121.974 . . 294 36 36 GLY H H 8.440 . . 295 36 36 GLY HA2 H 3.899 . . 296 36 36 GLY HA3 H 3.899 . . 297 36 36 GLY C C 173.949 . . 298 36 36 GLY CA C 45.279 . . 299 36 36 GLY N N 110.008 . . 300 37 37 VAL H H 7.917 . . 301 37 37 VAL HA H 4.017 . . 302 37 37 VAL HB H 1.972 . . 303 37 37 VAL HG1 H 0.807 . . 304 37 37 VAL HG2 H 0.807 . . 305 37 37 VAL C C 175.862 . . 306 37 37 VAL CA C 62.423 . . 307 37 37 VAL CB C 32.716 . . 308 37 37 VAL N N 119.522 . . 309 38 38 LEU H H 8.285 . . 310 38 38 LEU HA H 4.303 . . 311 38 38 LEU HB2 H 1.451 . . 312 38 38 LEU HB3 H 1.451 . . 313 38 38 LEU HD1 H 0.802 . . 314 38 38 LEU HD2 H 0.802 . . 315 38 38 LEU C C 176.599 . . 316 38 38 LEU CA C 54.997 . . 317 38 38 LEU CB C 42.506 . . 318 38 38 LEU N N 125.793 . . 319 39 39 TYR H H 8.278 . . 320 39 39 TYR HA H 4.537 . . 321 39 39 TYR HB2 H 2.906 . . 322 39 39 TYR HB3 H 2.906 . . 323 39 39 TYR C C 175.559 . . 324 39 39 TYR CA C 57.942 . . 325 39 39 TYR CB C 38.856 . . 326 39 39 TYR N N 122.415 . . 327 40 40 VAL H H 8.094 . . 328 40 40 VAL HA H 4.013 . . 329 40 40 VAL HB H 1.967 . . 330 40 40 VAL HG1 H 0.840 . . 331 40 40 VAL HG2 H 0.840 . . 332 40 40 VAL C C 176.119 . . 333 40 40 VAL CA C 62.281 . . 334 40 40 VAL CB C 32.798 . . 335 40 40 VAL N N 123.206 . . 336 41 41 GLY H H 8.055 . . 337 41 41 GLY HA2 H 3.881 . . 338 41 41 GLY HA3 H 3.881 . . 339 41 41 GLY C C 173.922 . . 340 41 41 GLY CA C 45.151 . . 341 41 41 GLY N N 112.077 . . 342 42 42 SER H H 8.257 . . 343 42 42 SER HA H 4.398 . . 344 42 42 SER HB2 H 3.813 . . 345 42 42 SER HB3 H 3.813 . . 346 42 42 SER C C 174.770 . . 347 42 42 SER CA C 58.409 . . 348 42 42 SER CB C 63.958 . . 349 42 42 SER N N 115.560 . . 350 43 43 LYS H H 8.497 . . 351 43 43 LYS HA H 4.361 . . 352 43 43 LYS HB2 H 1.772 . . 353 43 43 LYS HB3 H 1.772 . . 354 43 43 LYS HG2 H 1.382 . . 355 43 43 LYS HG3 H 1.382 . . 356 43 43 LYS C C 176.845 . . 357 43 43 LYS CA C 56.512 . . 358 43 43 LYS CB C 32.967 . . 359 43 43 LYS N N 123.429 . . 360 44 44 THR H H 8.170 . . 361 44 44 THR HA H 4.297 . . 362 44 44 THR HB H 4.164 . . 363 44 44 THR HG2 H 1.147 . . 364 44 44 THR C C 174.557 . . 365 44 44 THR CA C 62.004 . . 366 44 44 THR CB C 69.950 . . 367 44 44 THR N N 115.387 . . 368 45 45 LYS H H 8.429 . . 369 45 45 LYS HA H 4.238 . . 370 45 45 LYS HB2 H 1.742 . . 371 45 45 LYS HB3 H 1.742 . . 372 45 45 LYS HG2 H 1.379 . . 373 45 45 LYS HG3 H 1.379 . . 374 45 45 LYS C C 176.487 . . 375 45 45 LYS CA C 56.624 . . 376 45 45 LYS CB C 32.912 . . 377 45 45 LYS N N 123.764 . . 378 46 46 GLU H H 8.442 . . 379 46 46 GLU HA H 4.209 . . 380 46 46 GLU HB2 H 1.963 . . 381 46 46 GLU HB3 H 1.963 . . 382 46 46 GLU HG2 H 2.275 . . 383 46 46 GLU HG3 H 2.275 . . 384 46 46 GLU C C 176.855 . . 385 46 46 GLU CA C 56.883 . . 386 46 46 GLU CB C 29.532 . . 387 46 46 GLU N N 121.889 . . 388 47 47 GLY H H 8.429 . . 389 47 47 GLY HA2 H 3.893 . . 390 47 47 GLY HA3 H 3.893 . . 391 47 47 GLY C C 173.830 . . 392 47 47 GLY CA C 56.724 . . 393 47 47 GLY N N 110.015 . . 394 48 48 VAL H H 7.934 . . 395 48 48 VAL HA H 4.054 . . 396 48 48 VAL HB H 1.941 . . 397 48 48 VAL HG1 H 0.792 . . 398 48 48 VAL HG2 H 0.792 . . 399 48 48 VAL C C 176.062 . . 400 48 48 VAL CA C 62.353 . . 401 48 48 VAL CB C 32.759 . . 402 48 48 VAL N N 119.731 . . 403 49 49 VAL H H 8.295 . . 404 49 49 VAL HA H 4.009 . . 405 49 49 VAL HB H 1.923 . . 406 49 49 VAL HG1 H 0.823 . . 407 49 49 VAL HG2 H 0.823 . . 408 49 49 VAL C C 175.957 . . 409 49 49 VAL CA C 62.352 . . 410 49 49 VAL CB C 32.733 . . 411 49 49 VAL N N 124.823 . . 412 50 50 HIS H H 8.714 . . 413 50 50 HIS HA H 4.678 . . 414 50 50 HIS HB2 H 3.170 . . 415 50 50 HIS HB3 H 3.170 . . 416 50 50 HIS C C 174.683 . . 417 50 50 HIS CA C 55.178 . . 418 50 50 HIS CB C 29.209 . . 419 50 50 HIS N N 123.278 . . 420 51 51 GLY H H 8.491 . . 421 51 51 GLY HA2 H 3.921 . . 422 51 51 GLY HA3 H 3.921 . . 423 51 51 GLY C C 173.669 . . 424 51 51 GLY CA C 45.099 . . 425 51 51 GLY N N 110.564 . . 426 52 52 VAL H H 8.113 . . 427 52 52 VAL HA H 4.101 . . 428 52 52 VAL HB H 2.015 . . 429 52 52 VAL HG1 H 0.880 . . 430 52 52 VAL HG2 H 0.880 . . 431 52 52 VAL C C 175.885 . . 432 52 52 VAL CA C 62.073 . . 433 52 52 VAL CB C 32.977 . . 434 52 52 VAL N N 119.548 . . 435 53 53 ALA H H 8.507 . . 436 53 53 ALA HA H 4.364 . . 437 53 53 ALA HB H 1.341 . . 438 53 53 ALA C C 177.788 . . 439 53 53 ALA CA C 52.393 . . 440 53 53 ALA CB C 19.264 . . 441 53 53 ALA N N 128.222 . . 442 54 54 THR H H 8.227 . . 443 54 54 THR HA H 4.282 . . 444 54 54 THR HB H 4.175 . . 445 54 54 THR HG2 H 1.146 . . 446 54 54 THR C C 174.538 . . 447 54 54 THR CA C 61.895 . . 448 54 54 THR CB C 70.027 . . 449 54 54 THR N N 114.785 . . 450 55 55 VAL H H 8.248 . . 451 55 55 VAL HA H 4.026 . . 452 55 55 VAL HB H 2.009 . . 453 55 55 VAL HG1 H 0.890 . . 454 55 55 VAL HG2 H 0.890 . . 455 55 55 VAL C C 175.873 . . 456 55 55 VAL CA C 62.412 . . 457 55 55 VAL CB C 32.795 . . 458 55 55 VAL N N 122.911 . . 459 56 56 ALA H H 8.425 . . 460 56 56 ALA HA H 4.234 . . 461 56 56 ALA HB H 1.327 . . 462 56 56 ALA C C 177.789 . . 463 56 56 ALA CA C 52.565 . . 464 56 56 ALA CB C 19.140 . . 465 56 56 ALA N N 127.938 . . 466 57 57 GLU H H 8.358 . . 467 57 57 GLU HA H 4.177 . . 468 57 57 GLU HB2 H 1.949 . . 469 57 57 GLU HB3 H 1.949 . . 470 57 57 GLU HG2 H 2.258 . . 471 57 57 GLU HG3 H 2.258 . . 472 57 57 GLU C C 176.655 . . 473 57 57 GLU CA C 56.567 . . 474 57 57 GLU CB C 30.087 . . 475 57 57 GLU N N 120.760 . . 476 58 58 LYS H H 8.436 . . 477 58 58 LYS HA H 4.294 . . 478 58 58 LYS HB2 H 1.765 . . 479 58 58 LYS HB3 H 1.765 . . 480 58 58 LYS HG2 H 1.407 . . 481 58 58 LYS HG3 H 1.407 . . 482 58 58 LYS C C 176.992 . . 483 58 58 LYS CA C 56.608 . . 484 58 58 LYS CB C 32.950 . . 485 58 58 LYS N N 122.721 . . 486 59 59 THR H H 8.198 . . 487 59 59 THR HA H 4.328 . . 488 59 59 THR HB H 4.194 . . 489 59 59 THR HG2 H 1.171 . . 490 59 59 THR C C 174.634 . . 491 59 59 THR CA C 62.314 . . 492 59 59 THR CB C 69.850 . . 493 59 59 THR N N 115.742 . . 494 60 60 LYS H H 8.375 . . 495 60 60 LYS HA H 4.217 . . 496 60 60 LYS HB2 H 1.758 . . 497 60 60 LYS HB3 H 1.758 . . 498 60 60 LYS HG2 H 1.384 . . 499 60 60 LYS HG3 H 1.384 . . 500 60 60 LYS C C 176.671 . . 501 60 60 LYS CA C 56.693 . . 502 60 60 LYS CB C 32.908 . . 503 60 60 LYS N N 123.562 . . 504 61 61 GLU H H 8.412 . . 505 61 61 GLU HA H 4.219 . . 506 61 61 GLU HB2 H 1.950 . . 507 61 61 GLU HB3 H 1.950 . . 508 61 61 GLU HG2 H 2.255 . . 509 61 61 GLU HG3 H 2.255 . . 510 61 61 GLU C C 176.330 . . 511 61 61 GLU CA C 56.680 . . 512 61 61 GLU CB C 29.883 . . 513 61 61 GLU N N 121.853 . . 514 62 62 GLN H H 8.414 . . 515 62 62 GLN HA H 4.300 . . 516 62 62 GLN HB2 H 1.996 . . 517 62 62 GLN HB3 H 1.996 . . 518 62 62 GLN HG2 H 2.313 . . 519 62 62 GLN HG3 H 2.313 . . 520 62 62 GLN C C 175.926 . . 521 62 62 GLN CA C 55.860 . . 522 62 62 GLN CB C 29.484 . . 523 62 62 GLN N N 121.713 . . 524 63 63 VAL H H 8.282 . . 525 63 63 VAL HA H 4.145 . . 526 63 63 VAL HB H 2.051 . . 527 63 63 VAL HG1 H 0.890 . . 528 63 63 VAL HG2 H 0.890 . . 529 63 63 VAL C C 176.314 . . 530 63 63 VAL CA C 62.505 . . 531 63 63 VAL CB C 32.756 . . 532 63 63 VAL N N 121.832 . . 533 64 64 THR H H 8.302 . . 534 64 64 THR HA H 4.331 . . 535 64 64 THR HB H 4.122 . . 536 64 64 THR HG2 H 1.131 . . 537 64 64 THR C C 174.022 . . 538 64 64 THR CA C 61.882 . . 539 64 64 THR CB C 69.946 . . 540 64 64 THR N N 118.020 . . 541 65 65 ASN H H 8.520 . . 542 65 65 ASN HA H 4.728 . . 543 65 65 ASN HB2 H 2.741 . . 544 65 65 ASN HB3 H 2.741 . . 545 65 65 ASN C C 175.219 . . 546 65 65 ASN CA C 53.150 . . 547 65 65 ASN CB C 38.896 . . 548 65 65 ASN N N 121.794 . . 549 66 66 VAL H H 8.246 . . 550 66 66 VAL HA H 4.073 . . 551 66 66 VAL HB H 2.070 . . 552 66 66 VAL HG1 H 0.884 . . 553 66 66 VAL HG2 H 0.884 . . 554 66 66 VAL C C 176.827 . . 555 66 66 VAL CA C 62.720 . . 556 66 66 VAL CB C 32.462 . . 557 66 66 VAL N N 120.711 . . 558 67 67 GLY H H 8.554 . . 559 67 67 GLY HA2 H 3.918 . . 560 67 67 GLY HA3 H 3.918 . . 561 67 67 GLY C C 174.633 . . 562 67 67 GLY CA C 45.339 . . 563 67 67 GLY N N 112.625 . . 564 68 68 GLY H H 8.239 . . 565 68 68 GLY HA2 H 3.896 . . 566 68 68 GLY HA3 H 3.896 . . 567 68 68 GLY C C 173.696 . . 568 68 68 GLY CA C 45.057 . . 569 68 68 GLY N N 108.804 . . 570 69 69 ALA H H 8.167 . . 571 69 69 ALA HA H 4.300 . . 572 69 69 ALA HB H 1.310 . . 573 69 69 ALA C C 177.613 . . 574 69 69 ALA CA C 52.290 . . 575 69 69 ALA CB C 19.297 . . 576 69 69 ALA N N 123.757 . . 577 70 70 VAL H H 8.223 . . 578 70 70 VAL HA H 4.049 . . 579 70 70 VAL HB H 1.972 . . 580 70 70 VAL HG1 H 0.874 . . 581 70 70 VAL HG2 H 0.874 . . 582 70 70 VAL C C 176.302 . . 583 70 70 VAL CA C 62.516 . . 584 70 70 VAL CB C 32.676 . . 585 70 70 VAL N N 120.490 . . 586 71 71 VAL H H 8.396 . . 587 71 71 VAL HA H 4.151 . . 588 71 71 VAL HB H 2.024 . . 589 71 71 VAL HG1 H 0.877 . . 590 71 71 VAL HG2 H 0.877 . . 591 71 71 VAL C C 176.267 . . 592 71 71 VAL CA C 62.297 . . 593 71 71 VAL CB C 32.729 . . 594 71 71 VAL N N 125.395 . . 595 72 72 THR H H 8.311 . . 596 72 72 THR HA H 4.306 . . 597 72 72 THR HB H 4.154 . . 598 72 72 THR HG2 H 1.153 . . 599 72 72 THR C C 174.874 . . 600 72 72 THR CA C 61.977 . . 601 72 72 THR CB C 69.940 . . 602 72 72 THR N N 118.656 . . 603 73 73 GLY H H 8.443 . . 604 73 73 GLY HA2 H 3.939 . . 605 73 73 GLY HA3 H 3.939 . . 606 73 73 GLY C C 173.990 . . 607 73 73 GLY CA C 45.223 . . 608 73 73 GLY N N 111.325 . . 609 74 74 VAL H H 8.088 . . 610 74 74 VAL HA H 4.147 . . 611 74 74 VAL HB H 2.029 . . 612 74 74 VAL HG1 H 0.875 . . 613 74 74 VAL HG2 H 0.875 . . 614 74 74 VAL C C 176.522 . . 615 74 74 VAL CA C 62.459 . . 616 74 74 VAL CB C 32.826 . . 617 74 74 VAL N N 119.445 . . 618 75 75 THR H H 8.299 . . 619 75 75 THR HA H 4.259 . . 620 75 75 THR HB H 4.117 . . 621 75 75 THR HG2 H 1.164 . . 622 75 75 THR C C 174.051 . . 623 75 75 THR CA C 62.090 . . 624 75 75 THR CB C 69.839 . . 625 75 75 THR N N 118.861 . . 626 76 76 ALA H H 8.372 . . 627 76 76 ALA HA H 4.295 . . 628 76 76 ALA HB H 1.321 . . 629 76 76 ALA C C 177.544 . . 630 76 76 ALA CA C 52.430 . . 631 76 76 ALA CB C 19.236 . . 632 76 76 ALA N N 127.350 . . 633 77 77 VAL H H 8.145 . . 634 77 77 VAL HA H 4.004 . . 635 77 77 VAL HB H 1.991 . . 636 77 77 VAL HG1 H 0.888 . . 637 77 77 VAL HG2 H 0.888 . . 638 77 77 VAL C C 175.987 . . 639 77 77 VAL CA C 62.351 . . 640 77 77 VAL CB C 32.781 . . 641 77 77 VAL N N 120.009 . . 642 78 78 ALA H H 8.410 . . 643 78 78 ALA HA H 4.241 . . 644 78 78 ALA HB H 1.334 . . 645 78 78 ALA C C 177.615 . . 646 78 78 ALA CA C 52.529 . . 647 78 78 ALA CB C 19.064 . . 648 78 78 ALA N N 128.103 . . 649 79 79 GLN H H 8.391 . . 650 79 79 GLN HA H 4.246 . . 651 79 79 GLN HB2 H 1.981 . . 652 79 79 GLN HB3 H 1.981 . . 653 79 79 GLN HG2 H 2.326 . . 654 79 79 GLN HG3 H 2.326 . . 655 79 79 GLN C C 175.921 . . 656 79 79 GLN CA C 55.713 . . 657 79 79 GLN CB C 29.581 . . 658 79 79 GLN N N 120.289 . . 659 80 80 LYS H H 8.438 . . 660 80 80 LYS HA H 4.319 . . 661 80 80 LYS HB2 H 1.749 . . 662 80 80 LYS HB3 H 1.749 . . 663 80 80 LYS HG2 H 1.390 . . 664 80 80 LYS HG3 H 1.390 . . 665 80 80 LYS C C 176.650 . . 666 80 80 LYS CA C 56.416 . . 667 80 80 LYS CB C 33.130 . . 668 80 80 LYS N N 123.216 . . 669 81 81 THR H H 8.288 . . 670 81 81 THR HA H 4.310 . . 671 81 81 THR HB H 4.127 . . 672 81 81 THR HG2 H 1.148 . . 673 81 81 THR C C 174.412 . . 674 81 81 THR CA C 62.005 . . 675 81 81 THR CB C 69.971 . . 676 81 81 THR N N 116.845 . . 677 82 82 VAL H H 8.309 . . 678 82 82 VAL HA H 4.072 . . 679 82 82 VAL HB H 2.019 . . 680 82 82 VAL HG1 H 0.880 . . 681 82 82 VAL HG2 H 0.880 . . 682 82 82 VAL C C 176.106 . . 683 82 82 VAL CA C 62.438 . . 684 82 82 VAL CB C 32.764 . . 685 82 82 VAL N N 123.013 . . 686 83 83 GLU H H 8.565 . . 687 83 83 GLU HA H 4.243 . . 688 83 83 GLU HB2 H 1.949 . . 689 83 83 GLU HB3 H 1.949 . . 690 83 83 GLU HG2 H 2.259 . . 691 83 83 GLU HG3 H 2.259 . . 692 83 83 GLU C C 176.901 . . 693 83 83 GLU CA C 56.668 . . 694 83 83 GLU CB C 29.916 . . 695 83 83 GLU N N 125.148 . . 696 84 84 GLY H H 8.519 . . 697 84 84 GLY HA2 H 3.908 . . 698 84 84 GLY HA3 H 3.908 . . 699 84 84 GLY C C 174.091 . . 700 84 84 GLY CA C 45.246 . . 701 84 84 GLY N N 110.693 . . 702 85 85 ALA H H 8.275 . . 703 85 85 ALA HA H 4.265 . . 704 85 85 ALA HB H 1.361 . . 705 85 85 ALA C C 178.462 . . 706 85 85 ALA CA C 52.900 . . 707 85 85 ALA CB C 19.127 . . 708 85 85 ALA N N 123.958 . . 709 86 86 GLY H H 8.504 . . 710 86 86 GLY HA2 H 3.918 . . 711 86 86 GLY HA3 H 3.918 . . 712 86 86 GLY C C 174.271 . . 713 86 86 GLY CA C 45.281 . . 714 86 86 GLY N N 108.179 . . 715 87 87 SER H H 8.153 . . 716 87 87 SER HA H 4.416 . . 717 87 87 SER HB2 H 3.814 . . 718 87 87 SER HB3 H 3.814 . . 719 87 87 SER C C 174.685 . . 720 87 87 SER CA C 58.405 . . 721 87 87 SER CB C 63.945 . . 722 87 87 SER N N 115.681 . . 723 88 88 ILE H H 8.199 . . 724 88 88 ILE HA H 4.118 . . 725 88 88 ILE HB H 1.821 . . 726 88 88 ILE HG12 H 1.137 . . 727 88 88 ILE HG13 H 1.419 . . 728 88 88 ILE HG2 H 0.854 . . 729 88 88 ILE HD1 H 0.854 . . 730 88 88 ILE C C 176.237 . . 731 88 88 ILE CA C 61.364 . . 732 88 88 ILE CB C 38.646 . . 733 88 88 ILE N N 122.736 . . 734 89 89 ALA H H 8.351 . . 735 89 89 ALA HA H 4.202 . . 736 89 89 ALA HB H 1.317 . . 737 89 89 ALA C C 177.535 . . 738 89 89 ALA CA C 52.585 . . 739 89 89 ALA CB C 19.023 . . 740 89 89 ALA N N 128.016 . . 741 90 90 ALA H H 8.210 . . 742 90 90 ALA HA H 4.204 . . 743 90 90 ALA HB H 1.336 . . 744 90 90 ALA C C 177.633 . . 745 90 90 ALA CA C 52.474 . . 746 90 90 ALA CB C 19.115 . . 747 90 90 ALA N N 123.307 . . 748 91 91 ALA H H 8.292 . . 749 91 91 ALA HA H 4.302 . . 750 91 91 ALA HB H 1.373 . . 751 91 91 ALA C C 178.095 . . 752 91 91 ALA CA C 52.590 . . 753 91 91 ALA CB C 19.115 . . 754 91 91 ALA N N 123.390 . . 755 92 92 THR H H 8.090 . . 756 92 92 THR HA H 4.259 . . 757 92 92 THR HB H 4.177 . . 758 92 92 THR HG2 H 1.158 . . 759 92 92 THR C C 175.121 . . 760 92 92 THR CA C 62.110 . . 761 92 92 THR CB C 69.903 . . 762 92 92 THR N N 112.551 . . 763 93 93 GLY H H 8.307 . . 764 93 93 GLY HA2 H 3.859 . . 765 93 93 GLY HA3 H 3.859 . . 766 93 93 GLY C C 173.587 . . 767 93 93 GLY CA C 45.172 . . 768 93 93 GLY N N 110.648 . . 769 94 94 PHE H H 8.095 . . 770 94 94 PHE HA H 4.567 . . 771 94 94 PHE HB2 H 2.994 . . 772 94 94 PHE HB3 H 2.994 . . 773 94 94 PHE C C 175.447 . . 774 94 94 PHE CA C 57.863 . . 775 94 94 PHE CB C 39.716 . . 776 94 94 PHE N N 120.272 . . 777 95 95 VAL H H 8.064 . . 778 95 95 VAL HA H 3.967 . . 779 95 95 VAL HB H 1.890 . . 780 95 95 VAL HG1 H 0.832 . . 781 95 95 VAL HG2 H 0.832 . . 782 95 95 VAL C C 175.407 . . 783 95 95 VAL CA C 62.081 . . 784 95 95 VAL CB C 33.091 . . 785 95 95 VAL N N 123.590 . . 786 96 96 LYS H H 8.403 . . 787 96 96 LYS HA H 4.187 . . 788 96 96 LYS HB2 H 1.719 . . 789 96 96 LYS HB3 H 1.719 . . 790 96 96 LYS HG2 H 1.400 . . 791 96 96 LYS HG3 H 1.400 . . 792 96 96 LYS C C 176.412 . . 793 96 96 LYS CA C 56.426 . . 794 96 96 LYS CB C 33.062 . . 795 96 96 LYS N N 126.378 . . 796 97 97 LYS H H 8.476 . . 797 97 97 LYS HA H 4.250 . . 798 97 97 LYS HB2 H 1.725 . . 799 97 97 LYS HB3 H 1.725 . . 800 97 97 LYS HG2 H 1.366 . . 801 97 97 LYS HG3 H 1.366 . . 802 97 97 LYS C C 176.358 . . 803 97 97 LYS CA C 56.504 . . 804 97 97 LYS CB C 33.168 . . 805 97 97 LYS N N 123.734 . . 806 98 98 ASP H H 8.428 . . 807 98 98 ASP HA H 4.524 . . 808 98 98 ASP HB2 H 2.642 . . 809 98 98 ASP HB3 H 2.642 . . 810 98 98 ASP C C 176.129 . . 811 98 98 ASP CA C 54.287 . . 812 98 98 ASP CB C 40.794 . . 813 98 98 ASP N N 121.057 . . 814 99 99 GLN H H 8.360 . . 815 99 99 GLN HA H 4.258 . . 816 99 99 GLN HB2 H 2.073 . . 817 99 99 GLN HB3 H 2.073 . . 818 99 99 GLN HG2 H 2.322 . . 819 99 99 GLN HG3 H 2.322 . . 820 99 99 GLN C C 176.044 . . 821 99 99 GLN CA C 55.920 . . 822 99 99 GLN CB C 29.349 . . 823 99 99 GLN N N 120.198 . . 824 100 100 LEU H H 8.288 . . 825 100 100 LEU HA H 4.293 . . 826 100 100 LEU HB2 H 1.588 . . 827 100 100 LEU HB3 H 1.588 . . 828 100 100 LEU HD1 H 0.846 . . 829 100 100 LEU HD2 H 0.846 . . 830 100 100 LEU C C 177.939 . . 831 100 100 LEU CA C 55.381 . . 832 100 100 LEU CB C 42.193 . . 833 100 100 LEU N N 122.700 . . 834 101 101 GLY H H 8.458 . . 835 101 101 GLY HA2 H 3.888 . . 836 101 101 GLY HA3 H 3.888 . . 837 101 101 GLY C C 174.080 . . 838 101 101 GLY CA C 45.300 . . 839 101 101 GLY N N 109.684 . . 840 102 102 LYS H H 8.211 . . 841 102 102 LYS HA H 4.282 . . 842 102 102 LYS HB2 H 1.736 . . 843 102 102 LYS HB3 H 1.736 . . 844 102 102 LYS HG2 H 1.343 . . 845 102 102 LYS HG3 H 1.343 . . 846 102 102 LYS C C 176.439 . . 847 102 102 LYS CA C 56.293 . . 848 102 102 LYS CB C 33.093 . . 849 102 102 LYS N N 120.742 . . 850 103 103 ASN H H 8.618 . . 851 103 103 ASN HA H 4.646 . . 852 103 103 ASN HB2 H 2.758 . . 853 103 103 ASN HB3 H 2.758 . . 854 103 103 ASN C C 175.308 . . 855 103 103 ASN CA C 53.393 . . 856 103 103 ASN CB C 38.679 . . 857 103 103 ASN N N 119.829 . . 858 104 104 GLU H H 8.456 . . 859 104 104 GLU HA H 4.260 . . 860 104 104 GLU HB2 H 1.880 . . 861 104 104 GLU HB3 H 1.880 . . 862 104 104 GLU HG2 H 2.061 . . 863 104 104 GLU HG3 H 2.263 . . 864 104 104 GLU C C 176.377 . . 865 104 104 GLU CA C 56.523 . . 866 104 104 GLU CB C 29.695 . . 867 104 104 GLU N N 121.123 . . 868 105 105 GLU H H 8.443 . . 869 105 105 GLU HA H 4.228 . . 870 105 105 GLU HB2 H 1.967 . . 871 105 105 GLU HB3 H 1.967 . . 872 105 105 GLU HG2 H 2.274 . . 873 105 105 GLU HG3 H 2.274 . . 874 105 105 GLU C C 176.838 . . 875 105 105 GLU CA C 56.625 . . 876 105 105 GLU CB C 29.682 . . 877 105 105 GLU N N 121.489 . . 878 106 106 GLY H H 8.432 . . 879 106 106 GLY HA2 H 3.879 . . 880 106 106 GLY HA3 H 3.879 . . 881 106 106 GLY C C 173.377 . . 882 106 106 GLY CA C 45.043 . . 883 106 106 GLY N N 110.171 . . 884 107 107 ALA H H 8.110 . . 885 107 107 ALA C C 175.533 . . 886 107 107 ALA CA C 50.536 . . 887 107 107 ALA CB C 18.139 . . 888 107 107 ALA N N 124.847 . . 889 108 108 PRO HA H 4.374 . . 890 108 108 PRO HB2 H 2.248 . . 891 108 108 PRO HB3 H 2.248 . . 892 108 108 PRO HG2 H 1.872 . . 893 108 108 PRO HG3 H 1.964 . . 894 108 108 PRO HD2 H 3.581 . . 895 108 108 PRO HD3 H 3.784 . . 896 108 108 PRO C C 177.023 . . 897 108 108 PRO CA C 63.218 . . 898 108 108 PRO CB C 32.001 . . 899 109 109 GLN H H 8.568 . . 900 109 109 GLN HA H 4.253 . . 901 109 109 GLN HB2 H 2.002 . . 902 109 109 GLN HB3 H 2.002 . . 903 109 109 GLN HG2 H 2.336 . . 904 109 109 GLN HG3 H 2.336 . . 905 109 109 GLN C C 175.943 . . 906 109 109 GLN CA C 55.768 . . 907 109 109 GLN CB C 29.532 . . 908 109 109 GLN N N 120.958 . . 909 110 110 GLU H H 8.496 . . 910 110 110 GLU HA H 4.270 . . 911 110 110 GLU HB2 H 1.933 . . 912 110 110 GLU HB3 H 2.047 . . 913 110 110 GLU HG2 H 2.278 . . 914 110 110 GLU HG3 H 2.278 . . 915 110 110 GLU C C 176.683 . . 916 110 110 GLU CA C 56.497 . . 917 110 110 GLU CB C 29.841 . . 918 110 110 GLU N N 122.129 . . 919 111 111 GLY H H 8.482 . . 920 111 111 GLY HA2 H 3.890 . . 921 111 111 GLY HA3 H 3.890 . . 922 111 111 GLY C C 173.816 . . 923 111 111 GLY CA C 45.295 . . 924 111 111 GLY N N 110.169 . . 925 112 112 ILE H H 7.970 . . 926 112 112 ILE HA H 4.126 . . 927 112 112 ILE HB H 1.815 . . 928 112 112 ILE HG12 H 1.108 . . 929 112 112 ILE HG13 H 1.367 . . 930 112 112 ILE HG2 H 0.835 . . 931 112 112 ILE HD1 H 0.835 . . 932 112 112 ILE C C 176.243 . . 933 112 112 ILE CA C 61.079 . . 934 112 112 ILE CB C 38.645 . . 935 112 112 ILE N N 119.964 . . 936 113 113 LEU H H 8.380 . . 937 113 113 LEU HA H 4.317 . . 938 113 113 LEU HB2 H 1.560 . . 939 113 113 LEU HB3 H 1.560 . . 940 113 113 LEU HD1 H 0.852 . . 941 113 113 LEU HD2 H 0.852 . . 942 113 113 LEU C C 177.135 . . 943 113 113 LEU CA C 55.122 . . 944 113 113 LEU CB C 42.243 . . 945 113 113 LEU N N 126.494 . . 946 114 114 GLU H H 8.382 . . 947 114 114 GLU HA H 4.244 . . 948 114 114 GLU HB2 H 1.886 . . 949 114 114 GLU HB3 H 2.007 . . 950 114 114 GLU HG2 H 2.279 . . 951 114 114 GLU HG3 H 2.279 . . 952 114 114 GLU C C 175.673 . . 953 114 114 GLU CA C 56.207 . . 954 114 114 GLU CB C 29.813 . . 955 114 114 GLU N N 121.622 . . 956 115 115 ASP H H 8.366 . . 957 115 115 ASP HA H 4.554 . . 958 115 115 ASP HB2 H 2.619 . . 959 115 115 ASP HB3 H 2.619 . . 960 115 115 ASP C C 175.453 . . 961 115 115 ASP CA C 53.913 . . 962 115 115 ASP CB C 40.396 . . 963 115 115 ASP N N 120.831 . . 964 116 116 MET H H 8.222 . . 965 116 116 MET C C 173.999 . . 966 116 116 MET CA C 53.292 . . 967 116 116 MET CB C 32.454 . . 968 116 116 MET N N 121.800 . . 969 117 117 PRO HA H 4.407 . . 970 117 117 PRO HB2 H 2.221 . . 971 117 117 PRO HB3 H 2.221 . . 972 117 117 PRO HG2 H 1.814 . . 973 117 117 PRO HG3 H 1.979 . . 974 117 117 PRO C C 176.654 . . 975 117 117 PRO CA C 62.973 . . 976 117 117 PRO CB C 32.086 . . 977 118 118 VAL H H 8.281 . . 978 118 118 VAL HA H 4.005 . . 979 118 118 VAL HB H 1.958 . . 980 118 118 VAL HG1 H 0.868 . . 981 118 118 VAL HG2 H 0.868 . . 982 118 118 VAL C C 175.685 . . 983 118 118 VAL CA C 62.090 . . 984 118 118 VAL CB C 32.961 . . 985 118 118 VAL N N 120.687 . . 986 119 119 ASP H H 8.526 . . 987 119 119 ASP C C 174.519 . . 988 119 119 ASP CA C 51.748 . . 989 119 119 ASP CB C 40.582 . . 990 119 119 ASP N N 125.358 . . 991 120 120 PRO HA H 4.296 . . 992 120 120 PRO HB2 H 1.927 . . 993 120 120 PRO HB3 H 2.205 . . 994 120 120 PRO HD2 H 3.790 . . 995 120 120 PRO HD3 H 3.790 . . 996 120 120 PRO C C 176.911 . . 997 120 120 PRO CA C 63.780 . . 998 120 120 PRO CB C 32.139 . . 999 121 121 ASP H H 8.376 . . 1000 121 121 ASP HA H 4.563 . . 1001 121 121 ASP HB2 H 2.682 . . 1002 121 121 ASP HB3 H 2.682 . . 1003 121 121 ASP C C 175.834 . . 1004 121 121 ASP CA C 54.243 . . 1005 121 121 ASP CB C 40.117 . . 1006 121 121 ASP N N 118.662 . . 1007 122 122 ASN H H 8.124 . . 1008 122 122 ASN HA H 4.636 . . 1009 122 122 ASN HB2 H 2.742 . . 1010 122 122 ASN HB3 H 2.742 . . 1011 122 122 ASN C C 175.371 . . 1012 122 122 ASN CA C 53.484 . . 1013 122 122 ASN CB C 39.045 . . 1014 122 122 ASN N N 118.985 . . 1015 123 123 GLU H H 8.312 . . 1016 123 123 GLU HA H 4.192 . . 1017 123 123 GLU HB2 H 1.932 . . 1018 123 123 GLU HB3 H 1.932 . . 1019 123 123 GLU HG2 H 2.292 . . 1020 123 123 GLU HG3 H 2.292 . . 1021 123 123 GLU C C 175.952 . . 1022 123 123 GLU CA C 56.587 . . 1023 123 123 GLU CB C 29.238 . . 1024 123 123 GLU N N 121.077 . . 1025 124 124 ALA H H 8.222 . . 1026 124 124 ALA HA H 4.206 . . 1027 124 124 ALA HB H 1.246 . . 1028 124 124 ALA C C 177.299 . . 1029 124 124 ALA CA C 52.555 . . 1030 124 124 ALA CB C 19.017 . . 1031 124 124 ALA N N 124.033 . . 1032 125 125 TYR H H 7.983 . . 1033 125 125 TYR HA H 4.473 . . 1034 125 125 TYR HB2 H 2.934 . . 1035 125 125 TYR HB3 H 2.934 . . 1036 125 125 TYR C C 175.380 . . 1037 125 125 TYR CA C 57.853 . . 1038 125 125 TYR CB C 38.844 . . 1039 125 125 TYR N N 119.073 . . 1040 126 126 GLU H H 8.059 . . 1041 126 126 GLU HA H 4.254 . . 1042 126 126 GLU HB2 H 1.880 . . 1043 126 126 GLU HB3 H 1.880 . . 1044 126 126 GLU HG2 H 2.208 . . 1045 126 126 GLU HG3 H 2.208 . . 1046 126 126 GLU C C 175.337 . . 1047 126 126 GLU CA C 55.410 . . 1048 126 126 GLU CB C 29.872 . . 1049 126 126 GLU N N 122.657 . . 1050 127 127 MET H H 8.366 . . 1051 127 127 MET C C 174.243 . . 1052 127 127 MET CA C 53.401 . . 1053 127 127 MET CB C 32.250 . . 1054 127 127 MET N N 123.283 . . 1055 128 128 PRO HA H 4.362 . . 1056 128 128 PRO HB2 H 1.881 . . 1057 128 128 PRO HB3 H 2.247 . . 1058 128 128 PRO HG2 H 2.002 . . 1059 128 128 PRO HG3 H 2.002 . . 1060 128 128 PRO C C 176.919 . . 1061 128 128 PRO CA C 63.315 . . 1062 128 128 PRO CB C 32.113 . . 1063 129 129 SER H H 8.429 . . 1064 129 129 SER HA H 4.358 . . 1065 129 129 SER HB2 H 3.817 . . 1066 129 129 SER HB3 H 3.817 . . 1067 129 129 SER C C 174.841 . . 1068 129 129 SER CA C 58.429 . . 1069 129 129 SER CB C 63.873 . . 1070 129 129 SER N N 116.138 . . 1071 130 130 GLU H H 8.504 . . 1072 130 130 GLU HA H 4.291 . . 1073 130 130 GLU HB2 H 2.062 . . 1074 130 130 GLU HB3 H 2.292 . . 1075 130 130 GLU HG2 H 1.893 . . 1076 130 130 GLU HG3 H 1.893 . . 1077 130 130 GLU C C 176.311 . . 1078 130 130 GLU CA C 56.361 . . 1079 130 130 GLU CB C 29.572 . . 1080 130 130 GLU N N 122.629 . . 1081 131 131 GLU H H 8.391 . . 1082 131 131 GLU HA H 4.209 . . 1083 131 131 GLU HB2 H 1.885 . . 1084 131 131 GLU HB3 H 2.011 . . 1085 131 131 GLU HG2 H 2.280 . . 1086 131 131 GLU HG3 H 2.280 . . 1087 131 131 GLU C C 176.713 . . 1088 131 131 GLU CA C 56.622 . . 1089 131 131 GLU CB C 29.585 . . 1090 131 131 GLU N N 121.334 . . 1091 132 132 GLY H H 8.389 . . 1092 132 132 GLY HA2 H 3.854 . . 1093 132 132 GLY HA3 H 3.854 . . 1094 132 132 GLY C C 173.845 . . 1095 132 132 GLY CA C 45.185 . . 1096 132 132 GLY N N 109.818 . . 1097 133 133 TYR H H 8.043 . . 1098 133 133 TYR HA H 4.475 . . 1099 133 133 TYR HB2 H 2.937 . . 1100 133 133 TYR HB3 H 2.937 . . 1101 133 133 TYR C C 175.731 . . 1102 133 133 TYR CA C 58.181 . . 1103 133 133 TYR CB C 38.754 . . 1104 133 133 TYR N N 120.136 . . 1105 134 134 GLN H H 8.245 . . 1106 134 134 GLN HA H 4.191 . . 1107 134 134 GLN HB2 H 1.800 . . 1108 134 134 GLN HB3 H 1.901 . . 1109 134 134 GLN HG2 H 2.166 . . 1110 134 134 GLN HG3 H 2.166 . . 1111 134 134 GLN C C 174.892 . . 1112 134 134 GLN CA C 55.507 . . 1113 134 134 GLN CB C 29.687 . . 1114 134 134 GLN N N 122.342 . . 1115 135 135 ASP H H 8.264 . . 1116 135 135 ASP HA H 4.512 . . 1117 135 135 ASP HB2 H 2.552 . . 1118 135 135 ASP HB3 H 2.663 . . 1119 135 135 ASP C C 175.201 . . 1120 135 135 ASP CA C 53.830 . . 1121 135 135 ASP CB C 40.369 . . 1122 135 135 ASP N N 121.091 . . 1123 136 136 TYR H H 8.089 . . 1124 136 136 TYR HA H 4.504 . . 1125 136 136 TYR HB2 H 2.904 . . 1126 136 136 TYR HB3 H 2.904 . . 1127 136 136 TYR C C 175.102 . . 1128 136 136 TYR CA C 57.810 . . 1129 136 136 TYR CB C 38.915 . . 1130 136 136 TYR N N 120.948 . . 1131 137 137 GLU H H 8.161 . . 1132 137 137 GLU C C 173.396 . . 1133 137 137 GLU CA C 53.239 . . 1134 137 137 GLU CB C 29.335 . . 1135 137 137 GLU N N 124.682 . . 1136 138 138 PRO HA H 4.290 . . 1137 138 138 PRO HB2 H 1.899 . . 1138 138 138 PRO HB3 H 1.899 . . 1139 138 138 PRO HG2 H 2.234 . . 1140 138 138 PRO HG3 H 2.234 . . 1141 138 138 PRO HD2 H 3.506 . . 1142 138 138 PRO HD3 H 3.506 . . 1143 138 138 PRO C C 176.774 . . 1144 138 138 PRO CA C 62.993 . . 1145 138 138 PRO CB C 32.136 . . 1146 139 139 GLU H H 8.479 . . 1147 139 139 GLU HA H 4.216 . . 1148 139 139 GLU HB2 H 1.896 . . 1149 139 139 GLU HB3 H 2.054 . . 1150 139 139 GLU HG2 H 2.344 . . 1151 139 139 GLU HG3 H 2.344 . . 1152 139 139 GLU C C 175.204 . . 1153 139 139 GLU CA C 56.202 . . 1154 139 139 GLU CB C 29.699 . . 1155 139 139 GLU N N 121.217 . . 1156 140 140 ALA H H 8.039 . . 1157 140 140 ALA C C 182.174 . . 1158 140 140 ALA CA C 53.640 . . 1159 140 140 ALA CB C 20.021 . . 1160 140 140 ALA N N 130.560 . . stop_ save_