data_26720 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and triple resonance 1H, 13C, and 15N Chemical Shift Assignments for residues 420-500 of Saccharomyces cerevisiae transcription factor Ash1 when 10 fold phosphorylated ; _BMRB_accession_number 26720 _BMRB_flat_file_name bmr26720.str _Entry_type original _Submission_date 2015-12-11 _Accession_date 2015-12-11 _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 Martin Erik W. . 2 Grace 'Christy R.' R . 3 Mittag Tanja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 70 "13C chemical shifts" 210 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26719 'Non-phosphorylated Ash1 420-500' stop_ _Original_release_date 2015-12-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence Determinants of the Conformational Properties of an Intrinsically Disordered Protein Prior to and upon Multisite Phosphorylation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27807972 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martin Erik W. . 2 Holehouse Alex S. . 3 Grace Christy R. . 4 Hughes Alex . . 5 Pappu Rohit V. . 6 Mittag Tanja . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 138 _Journal_issue 47 _Journal_ISSN 1520-5126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15323 _Page_last 15335 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'pAsh1 420-500' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pAsh1 420-500' $pAsh1_420-500 stop_ _System_molecular_weight 9630 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details '10 fold phosphorylated C-terminal 80 disordered amino acids of the Ash1 transcription factor.' save_ ######################## # Monomeric polymers # ######################## save_pAsh1_420-500 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pAsh1_420-500 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GASASSSPSPSTPTKSGKMR SRSSSPVRPKAYTPSPRSPN YHRFALDSPPQSPRRSSNSS ITKKGSRRSSGSSPTRHTTR VCV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 SER 4 4 ALA 5 5 SER 6 6 SER 7 7 SER 8 8 PRO 9 9 SER 10 10 PRO 11 11 SER 12 12 THR 13 13 PRO 14 14 THR 15 15 LYS 16 16 SER 17 17 GLY 18 18 LYS 19 19 MET 20 20 ARG 21 21 SER 22 22 ARG 23 23 SER 24 24 SER 25 25 SER 26 26 PRO 27 27 VAL 28 28 ARG 29 29 PRO 30 30 LYS 31 31 ALA 32 32 TYR 33 33 THR 34 34 PRO 35 35 SER 36 36 PRO 37 37 ARG 38 38 SER 39 39 PRO 40 40 ASN 41 41 TYR 42 42 HIS 43 43 ARG 44 44 PHE 45 45 ALA 46 46 LEU 47 47 ASP 48 48 SER 49 49 PRO 50 50 PRO 51 51 GLN 52 52 SER 53 53 PRO 54 54 ARG 55 55 ARG 56 56 SER 57 57 SER 58 58 ASN 59 59 SER 60 60 SER 61 61 ILE 62 62 THR 63 63 LYS 64 64 LYS 65 65 GLY 66 66 SER 67 67 ARG 68 68 ARG 69 69 SER 70 70 SER 71 71 GLY 72 72 SER 73 73 SER 74 74 PRO 75 75 THR 76 76 ARG 77 77 HIS 78 78 THR 79 79 THR 80 80 ARG 81 81 VAL 82 82 CYS 83 83 VAL 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 $pAsh1_420-500 . . . . . . 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 $pAsh1_420-500 'recombinant technology' . Escherichia coli . pET 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 $pAsh1_420-500 0.6 mM '[U-100% 13C; U-100% 15N]' NaCl 137 mM 'natural abundance' KCl 7.2 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)N(COCA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)N(COCA)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_NCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_3D_(HA)CANCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HA)CANCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Samples were prepared in PBS + 10mM DTT.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.167 . M pH 6.95 . pH pressure 1 . atm temperature 278 . 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 internal indirect . . . 0.25144 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.1013 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 $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D (H)N(COCA)NH' '3D HN(CA)CO' '2D NCO' '3D (HA)CANCO' 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 'pAsh1 420-500' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA H H 8.487 0.020 1 2 2 2 ALA C C 175.076 0.3 1 3 2 2 ALA CA C 49.790 0.3 1 4 2 2 ALA CB C 16.238 0.3 1 5 2 2 ALA N N 123.575 0.3 1 6 3 3 SER H H 8.310 0.020 1 7 3 3 SER C C 171.404 0.3 1 8 3 3 SER CA C 55.223 0.3 1 9 3 3 SER CB C 60.941 0.3 1 10 3 3 SER N N 115.437 0.3 1 11 4 4 ALA H H 8.332 0.020 1 12 4 4 ALA C C 174.763 0.3 1 13 4 4 ALA CA C 49.757 0.3 1 14 4 4 ALA CB C 16.254 0.3 1 15 4 4 ALA N N 125.987 0.3 1 16 5 5 SER H H 8.128 0.020 1 17 5 5 SER C C 171.672 0.3 1 18 5 5 SER CA C 54.967 0.3 1 19 5 5 SER CB C 60.864 0.3 1 20 5 5 SER N N 114.835 0.3 1 21 6 6 SER H H 8.221 0.020 1 22 6 6 SER C C 171.294 0.3 1 23 6 6 SER CA C 55.363 0.3 1 24 6 6 SER CB C 60.860 0.3 1 25 6 6 SER N N 117.962 0.3 1 26 7 7 SER H H 8.535 0.020 1 27 7 7 SER C C 169.252 0.3 1 28 7 7 SER CA C 53.008 0.3 1 29 7 7 SER CB C 61.637 0.3 1 30 7 7 SER N N 120.418 0.3 1 31 9 9 SER H H 8.802 0.020 1 32 9 9 SER C C 169.588 0.3 1 33 9 9 SER CA C 52.985 0.3 1 34 9 9 SER CB C 61.603 0.3 1 35 9 9 SER N N 119.623 0.3 1 36 11 11 SER H H 8.284 0.020 1 37 11 11 SER C C 171.314 0.3 1 38 11 11 SER CA C 55.476 0.3 1 39 11 11 SER CB C 60.970 0.3 1 40 11 11 SER N N 116.718 0.3 1 41 12 12 THR H H 8.491 0.020 1 42 12 12 THR C C 170.107 0.3 1 43 12 12 THR CA C 56.934 0.3 1 44 12 12 THR CB C 68.858 0.3 1 45 12 12 THR N N 119.745 0.3 1 46 14 14 THR H H 8.397 0.020 1 47 14 14 THR C C 172.198 0.3 1 48 14 14 THR CA C 59.980 0.3 1 49 14 14 THR CB C 66.277 0.3 1 50 14 14 THR N N 115.154 0.3 1 51 15 15 LYS H H 8.227 0.020 1 52 15 15 LYS C C 173.901 0.3 1 53 15 15 LYS CA C 53.525 0.3 1 54 15 15 LYS CB C 29.396 0.3 1 55 15 15 LYS N N 123.505 0.3 1 56 16 16 SER H H 8.233 0.020 1 57 16 16 SER C C 172.480 0.3 1 58 16 16 SER CA C 55.712 0.3 1 59 16 16 SER CB C 60.919 0.3 1 60 16 16 SER N N 116.281 0.3 1 61 17 17 GLY H H 8.306 0.020 1 62 17 17 GLY C C 171.370 0.3 1 63 17 17 GLY CA C 42.415 0.3 1 64 17 17 GLY N N 110.906 0.3 1 65 18 18 LYS H H 7.924 0.020 1 66 18 18 LYS C C 173.905 0.3 1 67 18 18 LYS CA C 53.314 0.3 1 68 18 18 LYS CB C 29.936 0.3 1 69 18 18 LYS N N 120.648 0.3 1 70 19 19 MET H H 8.221 0.020 1 71 19 19 MET C C 173.371 0.3 1 72 19 19 MET CA C 52.491 0.3 1 73 19 19 MET CB C 29.663 0.3 1 74 19 19 MET N N 121.381 0.3 1 75 20 20 ARG H H 8.210 0.020 1 76 20 20 ARG C C 173.448 0.3 1 77 20 20 ARG CA C 53.177 0.3 1 78 20 20 ARG CB C 27.681 0.3 1 79 20 20 ARG N N 122.834 0.3 1 80 21 21 SER H H 8.286 0.020 1 81 21 21 SER C C 171.603 0.3 1 82 21 21 SER CA C 55.467 0.3 1 83 21 21 SER CB C 60.795 0.3 1 84 21 21 SER N N 117.653 0.3 1 85 22 22 ARG H H 8.329 0.020 1 86 22 22 ARG C C 173.463 0.3 1 87 22 22 ARG CA C 53.076 0.3 1 88 22 22 ARG CB C 27.734 0.3 1 89 22 22 ARG N N 123.138 0.3 1 90 23 23 SER H H 8.297 0.020 1 91 23 23 SER C C 171.728 0.3 1 92 23 23 SER CA C 55.412 0.3 1 93 23 23 SER CB C 60.818 0.3 1 94 23 23 SER N N 117.401 0.3 1 95 24 24 SER H H 8.247 0.020 1 96 24 24 SER C C 171.282 0.3 1 97 24 24 SER CA C 55.340 0.3 1 98 24 24 SER CB C 60.859 0.3 1 99 24 24 SER N N 117.910 0.3 1 100 25 25 SER H H 8.489 0.020 1 101 25 25 SER C C 169.053 0.3 1 102 25 25 SER CA C 53.240 0.3 1 103 25 25 SER CB C 61.522 0.3 1 104 25 25 SER N N 120.726 0.3 1 105 27 27 VAL H H 8.185 0.020 1 106 27 27 VAL C C 173.347 0.3 1 107 27 27 VAL CA C 59.712 0.3 1 108 27 27 VAL CB C 29.033 0.3 1 109 27 27 VAL N N 121.735 0.3 1 110 28 28 ARG H H 8.350 0.020 1 111 28 28 ARG C C 171.087 0.3 1 112 28 28 ARG CA C 50.704 0.3 1 113 28 28 ARG CB C 27.099 0.3 1 114 28 28 ARG N N 127.583 0.3 1 115 29 29 PRO CA C 60.002 0.3 1 116 29 29 PRO N N 136.287 0.3 1 117 30 30 LYS H H 8.200 0.020 1 118 30 30 LYS C C 173.130 0.3 1 119 30 30 LYS CA C 53.067 0.3 1 120 30 30 LYS CB C 30.135 0.3 1 121 30 30 LYS N N 122.176 0.3 1 122 31 31 ALA H H 8.224 0.020 1 123 31 31 ALA C C 174.151 0.3 1 124 31 31 ALA CA C 48.906 0.3 1 125 31 31 ALA CB C 16.262 0.3 1 126 31 31 ALA N N 126.128 0.3 1 127 32 32 TYR H H 8.020 0.020 1 128 32 32 TYR C C 172.402 0.3 1 129 32 32 TYR CA C 54.680 0.3 1 130 32 32 TYR CB C 36.132 0.3 1 131 32 32 TYR N N 120.503 0.3 1 132 33 33 THR H H 8.477 0.020 1 133 33 33 THR C C 168.739 0.3 1 134 33 33 THR CA C 56.037 0.3 1 135 33 33 THR CB C 69.657 0.3 1 136 33 33 THR N N 123.098 0.3 1 137 35 35 SER H H 8.726 0.020 1 138 35 35 SER C C 169.579 0.3 1 139 35 35 SER CA C 52.870 0.3 1 140 35 35 SER CB C 61.703 0.3 1 141 35 35 SER N N 119.696 0.3 1 142 37 37 ARG H H 8.074 0.020 1 143 37 37 ARG C C 173.204 0.3 1 144 37 37 ARG CA C 52.435 0.3 1 145 37 37 ARG CB C 28.058 0.3 1 146 37 37 ARG N N 120.453 0.3 1 147 38 38 SER H H 8.538 0.020 1 148 38 38 SER C C 170.234 0.3 1 149 38 38 SER CA C 52.687 0.3 1 150 38 38 SER CB C 62.218 0.3 1 151 38 38 SER N N 118.915 0.3 1 152 40 40 ASN H H 8.057 0.020 1 153 40 40 ASN C C 171.922 0.3 1 154 40 40 ASN CA C 50.106 0.3 1 155 40 40 ASN CB C 35.670 0.3 1 156 40 40 ASN N N 116.448 0.3 1 157 41 41 TYR H H 7.746 0.020 1 158 41 41 TYR C C 172.785 0.3 1 159 41 41 TYR CA C 55.649 0.3 1 160 41 41 TYR CB C 35.578 0.3 1 161 41 41 TYR N N 121.039 0.3 1 162 42 42 HIS H H 8.039 0.020 1 163 42 42 HIS C C 171.339 0.3 1 164 42 42 HIS CA C 52.661 0.3 1 165 42 42 HIS CB C 26.527 0.3 1 166 42 42 HIS N N 121.356 0.3 1 167 43 43 ARG H H 7.828 0.020 1 168 43 43 ARG C C 172.972 0.3 1 169 43 43 ARG CA C 53.450 0.3 1 170 43 43 ARG CB C 27.471 0.3 1 171 43 43 ARG N N 122.040 0.3 1 172 44 44 PHE H H 8.033 0.020 1 173 44 44 PHE C C 172.432 0.3 1 174 44 44 PHE CA C 54.528 0.3 1 175 44 44 PHE CB C 36.279 0.3 1 176 44 44 PHE N N 120.746 0.3 1 177 45 45 ALA H H 7.991 0.020 1 178 45 45 ALA C C 174.347 0.3 1 179 45 45 ALA CA C 49.475 0.3 1 180 45 45 ALA CB C 16.332 0.3 1 181 45 45 ALA N N 124.907 0.3 1 182 46 46 LEU H H 7.992 0.020 1 183 46 46 LEU C C 174.166 0.3 1 184 46 46 LEU CA C 51.851 0.3 1 185 46 46 LEU CB C 39.281 0.3 1 186 46 46 LEU N N 120.892 0.3 1 187 47 47 ASP H H 8.016 0.020 1 188 47 47 ASP C C 172.987 0.3 1 189 47 47 ASP CA C 51.382 0.3 1 190 47 47 ASP CB C 38.290 0.3 1 191 47 47 ASP N N 120.404 0.3 1 192 48 48 SER H H 8.415 0.020 1 193 48 48 SER C C 168.820 0.3 1 194 48 48 SER CA C 52.806 0.3 1 195 48 48 SER CB C 61.853 0.3 1 196 48 48 SER N N 118.304 0.3 1 197 49 49 PRO CA C 58.815 0.3 1 198 49 49 PRO N N 139.438 0.3 1 199 50 50 PRO CA C 59.924 0.3 1 200 50 50 PRO N N 135.361 0.3 1 201 51 51 GLN H H 8.344 0.020 1 202 51 51 GLN C C 172.889 0.3 1 203 51 51 GLN CA C 52.543 0.3 1 204 51 51 GLN CB C 27.027 0.3 1 205 51 51 GLN N N 120.917 0.3 1 206 52 52 SER H H 8.632 0.020 1 207 52 52 SER C C 169.802 0.3 1 208 52 52 SER CA C 52.734 0.3 1 209 52 52 SER CB C 61.876 0.3 1 210 52 52 SER N N 119.940 0.3 1 211 54 54 ARG H H 8.292 0.020 1 212 54 54 ARG C C 173.808 0.3 1 213 54 54 ARG CA C 53.262 0.3 1 214 54 54 ARG CB C 27.396 0.3 1 215 54 54 ARG N N 120.746 0.3 1 216 55 55 ARG H H 8.274 0.020 1 217 55 55 ARG C C 173.659 0.3 1 218 55 55 ARG CA C 53.038 0.3 1 219 55 55 ARG CB C 27.719 0.3 1 220 55 55 ARG N N 122.553 0.3 1 221 56 56 SER H H 8.280 0.020 1 222 56 56 SER C C 171.351 0.3 1 223 56 56 SER CA C 55.368 0.3 1 224 56 56 SER CB C 61.010 0.3 1 225 56 56 SER N N 117.011 0.3 1 226 57 57 SER H H 8.356 0.020 1 227 57 57 SER C C 171.469 0.3 1 228 57 57 SER CA C 55.599 0.3 1 229 57 57 SER CB C 61.005 0.3 1 230 57 57 SER N N 117.909 0.3 1 231 58 58 ASN H H 8.333 0.020 1 232 58 58 ASN C C 172.405 0.3 1 233 58 58 ASN CA C 50.415 0.3 1 234 58 58 ASN CB C 35.772 0.3 1 235 58 58 ASN N N 120.453 0.3 1 236 59 59 SER H H 8.063 0.020 1 237 59 59 SER C C 171.765 0.3 1 238 59 59 SER CA C 55.636 0.3 1 239 59 59 SER CB C 60.856 0.3 1 240 59 59 SER N N 115.716 0.3 1 241 60 60 SER H H 8.591 0.020 1 242 60 60 SER C C 172.245 0.3 1 243 60 60 SER CA C 55.247 0.3 1 244 60 60 SER CB C 62.486 0.3 1 245 60 60 SER N N 118.768 0.3 1 246 61 61 ILE H H 8.172 0.020 1 247 61 61 ILE C C 174.031 0.3 1 248 61 61 ILE CA C 59.205 0.3 1 249 61 61 ILE CB C 35.423 0.3 1 250 61 61 ILE N N 122.327 0.3 1 251 62 62 THR H H 7.869 0.020 1 252 62 62 THR C C 171.992 0.3 1 253 62 62 THR CA C 59.682 0.3 1 254 62 62 THR CB C 66.313 0.3 1 255 62 62 THR N N 117.230 0.3 1 256 63 63 LYS H H 8.063 0.020 1 257 63 63 LYS C C 173.885 0.3 1 258 63 63 LYS CA C 53.456 0.3 1 259 63 63 LYS CB C 29.658 0.3 1 260 63 63 LYS N N 123.774 0.3 1 261 64 64 LYS H H 8.159 0.020 1 262 64 64 LYS C C 174.434 0.3 1 263 64 64 LYS CA C 53.879 0.3 1 264 64 64 LYS CB C 29.806 0.3 1 265 64 64 LYS N N 122.392 0.3 1 266 65 65 GLY H H 8.303 0.020 1 267 65 65 GLY C C 171.243 0.3 1 268 65 65 GLY CA C 42.170 0.3 1 269 65 65 GLY N N 110.124 0.3 1 270 66 66 SER H H 8.022 0.020 1 271 66 66 SER C C 171.670 0.3 1 272 66 66 SER CA C 55.477 0.3 1 273 66 66 SER CB C 60.984 0.3 1 274 66 66 SER N N 115.607 0.3 1 275 67 67 ARG H H 8.280 0.020 1 276 67 67 ARG C C 173.456 0.3 1 277 67 67 ARG CA C 53.152 0.3 1 278 67 67 ARG CB C 27.738 0.3 1 279 67 67 ARG N N 122.992 0.3 1 280 68 68 ARG H H 8.315 0.020 1 281 68 68 ARG C C 173.556 0.3 1 282 68 68 ARG CA C 53.006 0.3 1 283 68 68 ARG CB C 27.702 0.3 1 284 68 68 ARG N N 122.968 0.3 1 285 69 69 SER H H 8.359 0.020 1 286 69 69 SER C C 171.921 0.3 1 287 69 69 SER CA C 55.375 0.3 1 288 69 69 SER CB C 60.894 0.3 1 289 69 69 SER N N 117.562 0.3 1 290 70 70 SER H H 8.581 0.020 1 291 70 70 SER C C 172.269 0.3 1 292 70 70 SER CA C 55.735 0.3 1 293 70 70 SER CB C 61.062 0.3 1 294 70 70 SER N N 118.914 0.3 1 295 71 71 GLY H H 8.421 0.020 1 296 71 71 GLY C C 171.161 0.3 1 297 71 71 GLY CA C 42.354 0.3 1 298 71 71 GLY N N 111.174 0.3 1 299 72 72 SER H H 8.039 0.020 1 300 72 72 SER C C 171.233 0.3 1 301 72 72 SER CA C 55.069 0.3 1 302 72 72 SER CB C 61.119 0.3 1 303 72 72 SER N N 115.203 0.3 1 304 73 73 SER H H 8.544 0.020 1 305 73 73 SER C C 169.836 0.3 1 306 73 73 SER CA C 53.069 0.3 1 307 73 73 SER CB C 61.739 0.3 1 308 73 73 SER N N 119.891 0.3 1 309 75 75 THR H H 7.981 0.020 1 310 75 75 THR C C 171.663 0.3 1 311 75 75 THR CA C 59.555 0.3 1 312 75 75 THR CB C 66.410 0.3 1 313 75 75 THR N N 114.725 0.3 1 314 76 76 ARG H H 8.151 0.020 1 315 76 76 ARG C C 173.037 0.3 1 316 76 76 ARG CA C 52.884 0.3 1 317 76 76 ARG CB C 27.665 0.3 1 318 76 76 ARG N N 123.920 0.3 1 319 77 77 HIS H H 8.281 0.020 1 320 77 77 HIS C C 172.360 0.3 1 321 77 77 HIS CA C 52.751 0.3 1 322 77 77 HIS CB C 27.319 0.3 1 323 77 77 HIS N N 120.733 0.3 1 324 78 78 THR H H 8.057 0.020 1 325 78 78 THR C C 171.545 0.3 1 326 78 78 THR CA C 58.743 0.3 1 327 78 78 THR CB C 66.843 0.3 1 328 78 78 THR N N 115.911 0.3 1 329 79 79 THR H H 8.110 0.020 1 330 79 79 THR C C 171.264 0.3 1 331 79 79 THR CA C 59.016 0.3 1 332 79 79 THR CB C 66.997 0.3 1 333 79 79 THR N N 117.523 0.3 1 334 80 80 ARG H H 8.251 0.020 1 335 80 80 ARG C C 173.039 0.3 1 336 80 80 ARG CA C 52.985 0.3 1 337 80 80 ARG CB C 27.831 0.3 1 338 80 80 ARG N N 124.750 0.3 1 339 81 81 VAL H H 8.174 0.020 1 340 81 81 VAL C C 173.101 0.3 1 341 81 81 VAL CA C 59.424 0.3 1 342 81 81 VAL CB C 29.665 0.3 1 343 81 81 VAL N N 122.895 0.3 1 344 82 82 CYS H H 8.366 0.020 1 345 82 82 CYS C C 170.758 0.3 1 346 82 82 CYS CA C 55.538 0.3 1 347 82 82 CYS CB C 25.165 0.3 1 348 82 82 CYS N N 124.612 0.3 1 349 83 83 VAL H H 7.687 0.020 1 350 83 83 VAL C C 178.050 0.3 1 351 83 83 VAL CA C 60.812 0.3 1 352 83 83 VAL CB C 30.105 0.3 1 353 83 83 VAL N N 126.521 0.3 1 stop_ save_