data_27514 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR measurements reveal the structural basis of transthyretin destabilization by pathogenic mutations ; _BMRB_accession_number 27514 _BMRB_flat_file_name bmr27514.str _Entry_type original _Submission_date 2018-06-08 _Accession_date 2018-06-08 _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 Wright Peter E. . 2 Leach Benjamin I. . 3 Zhang Xin . . 4 Dyson Jane H. . 5 Kelly Jeffery W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 "13C chemical shifts" 235 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-26 update BMRB 'update entry citation' 2019-01-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27513 transthyretin 27515 V30M 27516 'V122I Transthyretin' stop_ _Original_release_date 2018-06-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Measurements Reveal the Structural Basis of Transthyretin Destabilization by Pathogenic Mutations ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29972637 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leach Benjamin I. . 2 Zhang Xin . . 3 Kelly Jeffery W. . 4 Dyson Jane H. . 5 Wright Peter E. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 57 _Journal_issue 30 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4421 _Page_last 4430 _Year 2018 _Details . loop_ _Keyword Transthyretin mutant stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'wild-type transthyretin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Transthyretin $Wild-type stop_ _System_molecular_weight 111068.72 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Wild-type _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Wild-type _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; MASHRLLLLCLAGLVFVSEA GPTGTGESKCPLMVKVLDAV RGSPAINVAVHVFRKAADDT WEPFASGKTSESGELHGLTT EEEFVEGIYKVEIDTKSYWK ALGISPFHEHAEVVFTANDS GPRRYTIAALLSPYSYSTTA VVTNPKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 ALA 3 -17 SER 4 -16 HIS 5 -15 ARG 6 -14 LEU 7 -13 LEU 8 -12 LEU 9 -11 LEU 10 -10 CYS 11 -9 LEU 12 -8 ALA 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PHE 17 -3 VAL 18 -2 SER 19 -1 GLU 20 0 ALA 21 1 GLY 22 2 PRO 23 3 THR 24 4 GLY 25 5 THR 26 6 GLY 27 7 GLU 28 8 SER 29 9 LYS 30 10 CYS 31 11 PRO 32 12 LEU 33 13 MET 34 14 VAL 35 15 LYS 36 16 VAL 37 17 LEU 38 18 ASP 39 19 ALA 40 20 VAL 41 21 ARG 42 22 GLY 43 23 SER 44 24 PRO 45 25 ALA 46 26 ILE 47 27 ASN 48 28 VAL 49 29 ALA 50 30 VAL 51 31 HIS 52 32 VAL 53 33 PHE 54 34 ARG 55 35 LYS 56 36 ALA 57 37 ALA 58 38 ASP 59 39 ASP 60 40 THR 61 41 TRP 62 42 GLU 63 43 PRO 64 44 PHE 65 45 ALA 66 46 SER 67 47 GLY 68 48 LYS 69 49 THR 70 50 SER 71 51 GLU 72 52 SER 73 53 GLY 74 54 GLU 75 55 LEU 76 56 HIS 77 57 GLY 78 58 LEU 79 59 THR 80 60 THR 81 61 GLU 82 62 GLU 83 63 GLU 84 64 PHE 85 65 VAL 86 66 GLU 87 67 GLY 88 68 ILE 89 69 TYR 90 70 LYS 91 71 VAL 92 72 GLU 93 73 ILE 94 74 ASP 95 75 THR 96 76 LYS 97 77 SER 98 78 TYR 99 79 TRP 100 80 LYS 101 81 ALA 102 82 LEU 103 83 GLY 104 84 ILE 105 85 SER 106 86 PRO 107 87 PHE 108 88 HIS 109 89 GLU 110 90 HIS 111 91 ALA 112 92 GLU 113 93 VAL 114 94 VAL 115 95 PHE 116 96 THR 117 97 ALA 118 98 ASN 119 99 ASP 120 100 SER 121 101 GLY 122 102 PRO 123 103 ARG 124 104 ARG 125 105 TYR 126 106 THR 127 107 ILE 128 108 ALA 129 109 ALA 130 110 LEU 131 111 LEU 132 112 SER 133 113 PRO 134 114 TYR 135 115 SER 136 116 TYR 137 117 SER 138 118 THR 139 119 THR 140 120 ALA 141 121 VAL 142 122 VAL 143 123 THR 144 124 ASN 145 125 PRO 146 126 LYS 147 127 GLU 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 $Wild-type Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Wild-type 'recombinant technology' . Escherichia coli . 'pET 29b+' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' $Wild-type .8 mM '[U-13C; U-15N; U-2H;]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Delaglio, Zhengrong and Bax' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . 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 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $xwinnmr stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Transthyretin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 22 PRO C C 177.535 0.00 1 2 2 22 PRO CA C 62.941 0.00 1 3 3 23 THR H H 8.176 0.00 1 4 3 23 THR C C 175.331 0.00 1 5 3 23 THR CA C 61.570 0.01 1 6 3 23 THR N N 114.167 0.03 1 7 4 24 GLY H H 8.257 0.00 1 8 4 24 GLY C C 174.572 0.00 1 9 4 24 GLY CA C 44.852 0.00 1 10 4 24 GLY N N 111.488 0.05 1 11 5 25 THR H H 8.035 0.00 1 12 5 25 THR C C 175.435 0.00 1 13 5 25 THR CA C 61.603 0.02 1 14 5 25 THR N N 113.462 0.04 1 15 6 26 GLY H H 8.342 0.00 1 16 6 26 GLY C C 174.243 0.00 1 17 6 26 GLY CA C 44.793 0.00 1 18 6 26 GLY N N 111.542 0.07 1 19 7 27 GLU H H 8.114 0.00 1 20 7 27 GLU C C 176.675 0.00 1 21 7 27 GLU CA C 56.049 0.02 1 22 7 27 GLU N N 121.098 0.02 1 23 8 28 SER H H 8.252 0.00 1 24 8 28 SER C C 174.734 0.00 1 25 8 28 SER CA C 58.087 0.00 1 26 8 28 SER N N 117.515 0.02 1 27 9 29 LYS H H 8.344 0.00 1 28 9 29 LYS C C 175.800 0.00 1 29 9 29 LYS CA C 55.289 0.06 1 30 9 29 LYS N N 123.689 0.03 1 31 10 30 CYS H H 8.156 0.02 1 32 10 30 CYS N N 122.684 0.08 1 33 11 31 PRO C C 173.277 0.00 1 34 11 31 PRO CA C 63.954 0.00 1 35 12 32 LEU H H 6.877 0.00 1 36 12 32 LEU C C 172.950 0.00 1 37 12 32 LEU CA C 53.413 0.01 1 38 12 32 LEU N N 120.871 0.02 1 39 13 33 MET H H 8.604 0.00 1 40 13 33 MET C C 173.766 0.00 1 41 13 33 MET CA C 54.261 0.00 1 42 13 33 MET N N 127.177 0.02 1 43 14 34 VAL H H 7.346 0.00 1 44 14 34 VAL C C 173.234 0.00 1 45 14 34 VAL CA C 59.662 0.01 1 46 14 34 VAL N N 122.636 0.02 1 47 15 35 LYS H H 8.684 0.01 1 48 15 35 LYS C C 174.507 0.00 1 49 15 35 LYS CA C 54.206 0.02 1 50 15 35 LYS N N 127.356 0.03 1 51 16 36 VAL H H 8.942 0.01 1 52 16 36 VAL C C 174.194 0.00 1 53 16 36 VAL CA C 60.431 0.03 1 54 16 36 VAL N N 124.308 0.02 1 55 17 37 LEU H H 8.416 0.00 1 56 17 37 LEU C C 174.031 0.00 1 57 17 37 LEU CA C 53.270 0.09 1 58 17 37 LEU N N 126.899 0.01 1 59 18 38 ASP H H 8.582 0.00 1 60 18 38 ASP C C 176.759 0.00 1 61 18 38 ASP CA C 52.647 0.03 1 62 18 38 ASP N N 121.956 0.04 1 63 19 39 ALA H H 8.972 0.01 1 64 19 39 ALA C C 177.280 0.00 1 65 19 39 ALA CA C 53.237 0.01 1 66 19 39 ALA N N 127.895 0.09 1 67 20 40 VAL H H 9.575 0.01 1 68 20 40 VAL C C 176.290 0.00 1 69 20 40 VAL CA C 65.136 0.01 1 70 20 40 VAL N N 120.735 0.00 1 71 21 41 ARG H H 8.192 0.01 1 72 21 41 ARG C C 176.939 0.00 1 73 21 41 ARG CA C 54.970 0.03 1 74 21 41 ARG N N 117.082 0.06 1 75 22 42 GLY H H 7.409 0.00 1 76 22 42 GLY C C 173.518 0.00 1 77 22 42 GLY CA C 46.839 0.01 1 78 22 42 GLY N N 110.155 0.01 1 79 23 43 SER H H 7.346 0.01 1 80 23 43 SER CA C 54.791 0.00 1 81 23 43 SER N N 111.905 0.03 1 82 24 44 PRO C C 174.888 0.00 1 83 24 44 PRO CA C 62.548 0.00 1 84 25 45 ALA H H 7.967 0.01 1 85 25 45 ALA C C 174.946 0.00 1 86 25 45 ALA CA C 50.198 0.01 1 87 25 45 ALA N N 127.721 0.04 1 88 26 46 ILE H H 7.845 0.01 1 89 26 46 ILE C C 174.831 0.00 1 90 26 46 ILE CA C 61.462 0.01 1 91 26 46 ILE N N 127.444 0.02 1 92 27 47 ASN H H 7.705 0.00 1 93 27 47 ASN CA C 53.950 0.04 1 94 27 47 ASN N N 122.853 0.06 1 95 28 48 VAL H H 8.305 0.00 1 96 28 48 VAL C C 176.121 0.00 1 97 28 48 VAL CA C 61.349 0.01 1 98 28 48 VAL N N 120.609 0.06 1 99 29 49 ALA H H 9.079 0.00 1 100 29 49 ALA C C 175.942 0.00 1 101 29 49 ALA CA C 52.322 0.00 1 102 29 49 ALA N N 131.186 0.02 1 103 30 50 VAL H H 8.294 0.00 1 104 30 50 VAL C C 173.901 0.00 1 105 30 50 VAL CA C 60.194 0.01 1 106 30 50 VAL N N 122.649 0.04 1 107 31 51 HIS H H 8.910 0.01 1 108 31 51 HIS C C 173.124 0.00 1 109 31 51 HIS CA C 54.766 0.00 1 110 31 51 HIS N N 124.756 0.03 1 111 32 52 VAL H H 9.161 0.01 1 112 32 52 VAL C C 175.358 0.00 1 113 32 52 VAL CA C 59.529 0.03 1 114 32 52 VAL N N 122.119 0.01 1 115 33 53 PHE H H 9.854 0.00 1 116 33 53 PHE C C 173.317 0.00 1 117 33 53 PHE CA C 55.852 0.02 1 118 33 53 PHE N N 128.768 0.02 1 119 34 54 ARG H H 9.414 0.01 1 120 34 54 ARG C C 175.306 0.00 1 121 34 54 ARG CA C 53.773 0.03 1 122 34 54 ARG N N 122.983 0.02 1 123 35 55 LYS H H 8.549 0.00 1 124 35 55 LYS C C 175.920 0.00 1 125 35 55 LYS CA C 56.951 0.00 1 126 35 55 LYS N N 130.757 0.02 1 127 36 56 ALA H H 8.759 0.00 1 128 36 56 ALA C C 178.528 0.00 1 129 36 56 ALA CA C 50.540 0.00 1 130 36 56 ALA N N 131.817 0.01 1 131 37 57 ALA H H 8.354 0.00 1 132 37 57 ALA C C 177.567 0.00 1 133 37 57 ALA CA C 53.778 0.00 1 134 37 57 ALA N N 122.802 0.02 1 135 38 58 ASP H H 7.615 0.00 1 136 38 58 ASP C C 175.875 0.00 1 137 38 58 ASP CA C 52.715 0.00 1 138 38 58 ASP N N 116.061 0.01 1 139 39 59 ASP H H 7.832 0.00 1 140 39 59 ASP C C 174.971 0.00 1 141 39 59 ASP CA C 55.850 0.03 1 142 39 59 ASP N N 113.323 0.02 1 143 40 60 THR H H 7.180 0.01 1 144 40 60 THR CA C 61.094 0.00 1 145 40 60 THR N N 111.022 0.01 1 146 41 61 TRP H H 8.340 0.00 1 147 41 61 TRP HE1 H 9.888 0.00 1 148 41 61 TRP C C 175.643 0.00 1 149 41 61 TRP CA C 55.246 0.01 1 150 41 61 TRP N N 120.359 0.03 1 151 41 61 TRP NE1 N 129.575 0.00 1 152 42 62 GLU H H 9.150 0.00 1 153 42 62 GLU CA C 52.767 0.00 1 154 42 62 GLU N N 127.180 0.03 1 155 43 63 PRO C C 175.665 0.00 1 156 43 63 PRO CA C 64.518 0.00 1 157 44 64 PHE H H 8.764 0.00 1 158 44 64 PHE C C 173.619 0.00 1 159 44 64 PHE CA C 58.855 0.01 1 160 44 64 PHE N N 125.607 0.02 1 161 45 65 ALA H H 7.811 0.00 1 162 45 65 ALA C C 175.180 0.00 1 163 45 65 ALA CA C 51.970 0.00 1 164 45 65 ALA N N 119.296 0.04 1 165 46 66 SER H H 8.482 0.01 1 166 46 66 SER C C 172.836 0.00 1 167 46 66 SER CA C 57.429 0.01 1 168 46 66 SER N N 113.617 0.01 1 169 47 67 GLY H H 8.348 0.00 1 170 47 67 GLY C C 170.949 0.00 1 171 47 67 GLY CA C 45.209 0.00 1 172 47 67 GLY N N 107.056 0.04 1 173 48 68 LYS H H 8.416 0.01 1 174 48 68 LYS C C 176.163 0.00 1 175 48 68 LYS CA C 53.315 0.01 1 176 48 68 LYS N N 120.611 0.01 1 177 49 69 THR H H 8.595 0.00 1 178 49 69 THR C C 175.878 0.00 1 179 49 69 THR CA C 61.868 0.02 1 180 49 69 THR N N 112.129 0.02 1 181 50 70 SER H H 8.480 0.00 1 182 50 70 SER C C 175.649 0.00 1 183 50 70 SER CA C 56.895 0.02 1 184 50 70 SER N N 118.832 0.03 1 185 51 71 GLU H H 8.982 0.01 1 186 51 71 GLU C C 175.827 0.00 1 187 51 71 GLU CA C 58.710 0.01 1 188 51 71 GLU N N 118.899 0.04 1 189 52 72 SER H H 8.029 0.00 1 190 52 72 SER C C 176.097 0.00 1 191 52 72 SER CA C 57.261 0.02 1 192 52 72 SER N N 112.074 0.02 1 193 53 73 GLY H H 8.468 0.01 1 194 53 73 GLY C C 172.331 0.00 1 195 53 73 GLY CA C 45.025 0.00 1 196 53 73 GLY N N 112.811 0.03 1 197 54 74 GLU H H 7.082 0.00 1 198 54 74 GLU C C 175.893 0.00 1 199 54 74 GLU CA C 54.026 0.01 1 200 54 74 GLU N N 116.131 0.02 1 201 55 75 LEU H H 8.529 0.00 1 202 55 75 LEU CA C 53.661 0.00 1 203 55 75 LEU N N 123.959 0.11 1 204 56 76 HIS C C 175.854 0.00 1 205 57 77 GLY H H 8.097 0.01 1 206 57 77 GLY CA C 46.117 0.01 1 207 57 77 GLY N N 108.820 0.05 1 208 58 78 LEU H H 8.324 0.01 1 209 58 78 LEU C C 176.096 0.00 1 210 58 78 LEU CA C 57.049 0.00 1 211 58 78 LEU N N 120.296 0.04 1 212 59 79 THR H H 7.127 0.00 1 213 59 79 THR C C 172.642 0.00 1 214 59 79 THR CA C 59.067 0.03 1 215 59 79 THR N N 107.789 0.04 1 216 60 80 THR H H 8.420 0.00 1 217 60 80 THR C C 175.271 0.00 1 218 60 80 THR CA C 59.087 0.00 1 219 60 80 THR N N 112.165 0.01 1 220 61 81 GLU H H 9.005 0.00 1 221 61 81 GLU C C 178.357 0.00 1 222 61 81 GLU CA C 59.703 0.02 1 223 61 81 GLU N N 121.284 0.03 1 224 62 82 GLU H H 8.588 0.02 1 225 62 82 GLU C C 178.088 0.00 1 226 62 82 GLU CA C 58.796 0.01 1 227 62 82 GLU N N 116.463 0.02 1 228 63 83 GLU H H 7.182 0.00 1 229 63 83 GLU C C 177.037 0.00 1 230 63 83 GLU CA C 56.736 0.01 1 231 63 83 GLU N N 115.916 0.03 1 232 64 84 PHE H H 7.738 0.00 1 233 64 84 PHE C C 173.792 0.00 1 234 64 84 PHE CA C 54.646 0.01 1 235 64 84 PHE N N 124.078 0.03 1 236 65 85 VAL H H 7.040 0.00 1 237 65 85 VAL C C 177.125 0.00 1 238 65 85 VAL CA C 59.819 0.00 1 239 65 85 VAL N N 115.446 0.03 1 240 66 86 GLU H H 8.526 0.00 1 241 66 86 GLU C C 176.144 0.00 1 242 66 86 GLU CA C 56.434 0.01 1 243 66 86 GLU N N 122.132 0.03 1 244 67 87 GLY H H 7.829 0.00 1 245 67 87 GLY C C 169.837 0.00 1 246 67 87 GLY CA C 44.198 0.01 1 247 67 87 GLY N N 111.723 0.03 1 248 68 88 ILE H H 8.250 0.00 1 249 68 88 ILE C C 174.266 0.00 1 250 68 88 ILE CA C 60.576 0.03 1 251 68 88 ILE N N 120.879 0.02 1 252 69 89 TYR H H 8.558 0.00 1 253 69 89 TYR C C 173.332 0.00 1 254 69 89 TYR CA C 55.994 0.00 1 255 69 89 TYR N N 125.289 0.03 1 256 70 90 LYS H H 8.585 0.01 1 257 70 90 LYS C C 175.060 0.00 1 258 70 90 LYS CA C 53.117 0.00 1 259 70 90 LYS N N 118.947 0.01 1 260 71 91 VAL H H 9.565 0.01 1 261 71 91 VAL C C 174.028 0.00 1 262 71 91 VAL CA C 60.736 0.01 1 263 71 91 VAL N N 127.824 0.02 1 264 72 92 GLU H H 9.663 0.00 1 265 72 92 GLU C C 174.886 0.00 1 266 72 92 GLU CA C 54.779 0.04 1 267 72 92 GLU N N 128.801 0.05 1 268 73 93 ILE H H 9.129 0.00 1 269 73 93 ILE C C 176.439 0.00 1 270 73 93 ILE CA C 59.975 0.01 1 271 73 93 ILE N N 126.633 0.04 1 272 74 94 ASP H H 8.851 0.00 1 273 74 94 ASP C C 176.669 0.00 1 274 74 94 ASP CA C 52.952 0.00 1 275 74 94 ASP N N 128.517 0.01 1 276 75 95 THR H H 8.163 0.00 1 277 75 95 THR C C 175.272 0.00 1 278 75 95 THR CA C 64.244 0.03 1 279 75 95 THR N N 118.001 0.01 1 280 76 96 LYS H H 7.532 0.01 1 281 76 96 LYS C C 179.054 0.00 1 282 76 96 LYS CA C 60.007 0.02 1 283 76 96 LYS N N 125.040 0.04 1 284 77 97 SER H H 8.086 0.01 1 285 77 97 SER C C 176.741 0.00 1 286 77 97 SER CA C 61.524 0.04 1 287 77 97 SER N N 113.485 0.02 1 288 78 98 TYR H H 6.669 0.01 1 289 78 98 TYR C C 176.662 0.00 1 290 78 98 TYR CA C 60.874 0.08 1 291 78 98 TYR N N 121.641 0.09 1 292 79 99 TRP H H 7.735 0.01 1 293 79 99 TRP HE1 H 10.251 0.00 1 294 79 99 TRP C C 180.185 0.00 1 295 79 99 TRP CA C 58.940 0.00 1 296 79 99 TRP N N 117.935 0.03 1 297 79 99 TRP NE1 N 127.403 0.00 1 298 80 100 LYS H H 8.692 0.01 1 299 80 100 LYS C C 181.522 0.00 1 300 80 100 LYS CA C 59.230 0.01 1 301 80 100 LYS N N 118.911 0.01 1 302 81 101 ALA H H 7.459 0.00 1 303 81 101 ALA C C 178.859 0.00 1 304 81 101 ALA CA C 54.043 0.00 1 305 81 101 ALA N N 122.518 0.02 1 306 82 102 LEU H H 7.187 0.00 1 307 82 102 LEU C C 177.399 0.00 1 308 82 102 LEU CA C 54.024 0.01 1 309 82 102 LEU N N 117.986 0.02 1 310 83 103 GLY H H 7.865 0.00 1 311 83 103 GLY C C 174.087 0.00 1 312 83 103 GLY CA C 45.084 0.00 1 313 83 103 GLY N N 108.079 0.03 1 314 84 104 ILE H H 7.851 0.00 1 315 84 104 ILE C C 174.347 0.00 1 316 84 104 ILE CA C 59.313 0.00 1 317 84 104 ILE N N 123.455 0.03 1 318 85 105 SER H H 8.401 0.00 1 319 85 105 SER CA C 54.447 0.00 1 320 85 105 SER N N 122.373 0.01 1 321 86 106 PRO C C 175.099 0.00 1 322 86 106 PRO CA C 61.068 0.00 1 323 87 107 PHE H H 7.240 0.00 1 324 87 107 PHE C C 175.947 0.00 1 325 87 107 PHE CA C 60.068 0.00 1 326 87 107 PHE N N 116.215 0.02 1 327 88 108 HIS H H 7.628 0.01 1 328 88 108 HIS C C 177.792 0.00 1 329 88 108 HIS CA C 57.733 0.05 1 330 88 108 HIS N N 113.953 0.02 1 331 89 109 GLU H H 8.883 0.01 1 332 89 109 GLU C C 175.251 0.00 1 333 89 109 GLU CA C 57.742 0.00 1 334 89 109 GLU N N 121.490 0.02 1 335 90 110 HIS H H 7.209 0.01 1 336 90 110 HIS CA C 54.411 0.00 1 337 90 110 HIS N N 107.158 0.05 1 338 91 111 ALA H H 8.348 0.00 1 339 91 111 ALA C C 175.413 0.00 1 340 91 111 ALA CA C 51.412 0.01 1 341 91 111 ALA N N 120.150 0.06 1 342 92 112 GLU H H 8.284 0.00 1 343 92 112 GLU C C 174.994 0.00 1 344 92 112 GLU CA C 54.007 0.01 1 345 92 112 GLU N N 122.020 0.03 1 346 93 113 VAL H H 8.805 0.00 1 347 93 113 VAL C C 174.874 0.00 1 348 93 113 VAL CA C 61.158 0.00 1 349 93 113 VAL N N 122.192 0.11 1 350 94 114 VAL H H 9.156 0.00 1 351 94 114 VAL C C 175.555 0.00 1 352 94 114 VAL CA C 60.877 0.04 1 353 94 114 VAL N N 128.248 0.01 1 354 95 115 PHE H H 8.925 0.01 1 355 95 115 PHE C C 171.869 0.00 1 356 95 115 PHE CA C 55.654 0.03 1 357 95 115 PHE N N 124.859 0.03 1 358 96 116 THR H H 8.663 0.01 1 359 96 116 THR C C 173.497 0.00 1 360 96 116 THR CA C 62.681 0.01 1 361 96 116 THR N N 118.895 0.02 1 362 97 117 ALA H H 9.101 0.01 1 363 97 117 ALA C C 176.453 0.00 1 364 97 117 ALA CA C 49.583 0.04 1 365 97 117 ALA N N 130.050 0.01 1 366 98 118 ASN H H 8.605 0.01 1 367 98 118 ASN C C 175.210 0.00 1 368 98 118 ASN CA C 54.054 0.07 1 369 98 118 ASN N N 112.922 0.12 1 370 99 119 ASP H H 8.826 0.01 1 371 99 119 ASP C C 177.382 0.00 1 372 99 119 ASP CA C 55.100 0.00 1 373 99 119 ASP N N 117.901 0.07 1 374 100 120 SER H H 8.840 0.01 1 375 100 120 SER C C 174.211 0.00 1 376 100 120 SER CA C 56.848 0.01 1 377 100 120 SER N N 118.011 0.04 1 378 101 121 GLY H H 7.091 0.00 1 379 101 121 GLY CA C 43.035 0.00 1 380 101 121 GLY N N 110.528 0.03 1 381 102 122 PRO C C 178.140 0.00 1 382 102 122 PRO CA C 63.327 0.00 1 383 103 123 ARG H H 8.292 0.01 1 384 103 123 ARG C C 173.975 0.00 1 385 103 123 ARG CA C 52.972 0.01 1 386 103 123 ARG N N 123.304 0.02 1 387 104 124 ARG H H 8.062 0.00 1 388 104 124 ARG C C 175.150 0.00 1 389 104 124 ARG CA C 54.264 0.00 1 390 104 124 ARG N N 117.396 0.06 1 391 105 125 TYR H H 8.786 0.00 1 392 105 125 TYR C C 175.470 0.00 1 393 105 125 TYR CA C 57.408 0.00 1 394 105 125 TYR N N 121.641 0.06 1 395 106 126 THR H H 8.755 0.00 1 396 106 126 THR C C 173.273 0.00 1 397 106 126 THR CA C 61.544 0.02 1 398 106 126 THR N N 121.169 0.02 1 399 107 127 ILE H H 8.771 0.00 1 400 107 127 ILE C C 172.946 0.00 1 401 107 127 ILE CA C 58.069 0.00 1 402 107 127 ILE N N 127.964 0.05 1 403 108 128 ALA H H 8.695 0.01 1 404 108 128 ALA C C 177.229 0.00 1 405 108 128 ALA CA C 48.892 0.01 1 406 108 128 ALA N N 129.179 0.04 1 407 109 129 ALA H H 8.961 0.01 1 408 109 129 ALA C C 174.124 0.00 1 409 109 129 ALA CA C 49.925 0.00 1 410 109 129 ALA N N 126.141 0.02 1 411 110 130 LEU H H 8.718 0.00 1 412 110 130 LEU C C 176.098 0.00 1 413 110 130 LEU CA C 53.566 0.04 1 414 110 130 LEU N N 126.719 0.02 1 415 111 131 LEU H H 8.999 0.00 1 416 111 131 LEU C C 175.875 0.00 1 417 111 131 LEU CA C 55.224 0.01 1 418 111 131 LEU N N 124.475 0.03 1 419 112 132 SER H H 8.979 0.00 1 420 112 132 SER CA C 57.746 0.00 1 421 112 132 SER N N 117.166 0.01 1 422 113 133 PRO CA C 66.627 0.00 1 423 114 134 TYR H H 8.159 0.00 1 424 114 134 TYR C C 173.702 0.00 1 425 114 134 TYR CA C 57.869 0.01 1 426 114 134 TYR N N 114.659 0.03 1 427 115 135 SER H H 7.330 0.01 1 428 115 135 SER CA C 57.048 0.00 1 429 115 135 SER N N 112.312 0.03 1 430 116 136 TYR H H 8.318 0.01 1 431 116 136 TYR C C 173.253 0.00 1 432 116 136 TYR CA C 56.828 0.04 1 433 116 136 TYR N N 120.368 0.05 1 434 117 137 SER H H 8.344 0.00 1 435 117 137 SER C C 173.794 0.00 1 436 117 137 SER CA C 54.862 0.01 1 437 117 137 SER N N 114.118 0.04 1 438 118 138 THR H H 8.803 0.01 1 439 118 138 THR C C 171.658 0.00 1 440 118 138 THR CA C 58.400 0.01 1 441 118 138 THR N N 116.778 0.03 1 442 119 139 THR H H 8.249 0.01 1 443 119 139 THR C C 175.751 0.00 1 444 119 139 THR CA C 60.912 0.04 1 445 119 139 THR N N 122.893 0.02 1 446 120 140 ALA H H 8.255 0.01 1 447 120 140 ALA C C 174.253 0.00 1 448 120 140 ALA CA C 49.375 0.00 1 449 120 140 ALA N N 129.277 0.02 1 450 121 141 VAL H H 8.142 0.00 1 451 121 141 VAL C C 172.285 0.00 1 452 121 141 VAL CA C 60.120 0.02 1 453 121 141 VAL N N 119.726 0.05 1 454 122 142 VAL H H 8.260 0.01 1 455 122 142 VAL C C 176.113 0.00 1 456 122 142 VAL CA C 60.715 0.00 1 457 122 142 VAL N N 129.303 0.04 1 458 123 143 THR H H 8.672 0.01 1 459 123 143 THR C C 172.935 0.00 1 460 123 143 THR CA C 59.889 0.01 1 461 123 143 THR N N 120.014 0.01 1 462 124 144 ASN H H 8.648 0.00 1 463 124 144 ASN CA C 49.949 0.00 1 464 124 144 ASN N N 121.404 0.02 1 465 125 145 PRO C C 176.284 0.00 1 466 125 145 PRO CA C 63.068 0.00 1 467 126 146 LYS H H 7.946 0.01 1 468 126 146 LYS C C 175.552 0.00 1 469 126 146 LYS CA C 55.661 0.00 1 470 126 146 LYS N N 120.757 0.07 1 471 127 147 GLU H H 7.613 0.00 1 472 127 147 GLU CA C 57.587 0.00 1 473 127 147 GLU N N 127.222 0.01 1 stop_ save_