data_26631 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SPOP_MATH_PUC complex ; _BMRB_accession_number 26631 _BMRB_flat_file_name bmr26631.str _Entry_type original _Submission_date 2015-08-10 _Accession_date 2015-08-10 _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 Grace Christy . . 2 Pierce Wendy . . 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" 130 "13C chemical shifts" 375 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-11 update BMRB 'update entry citation' 2016-01-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26629 MATH stop_ _Original_release_date 2016-01-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multiple weak linear motifs enhance recruitment and processivity in SPOP-mediated substrate ubiquitination ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26475525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pierce Wendy K. . 2 Grace Christy R. . 3 Lee Jihun . . 4 Nourse Amanda . . 5 Marzahn Melissa M. . 6 Watson Edmond R. . 7 High Anthony . . 8 Peng Junmin . . 9 Schulman Brenda . . 10 Mittag Tanja . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 428 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1256 _Page_last 1271 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MATH-PUC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MATH $MATH-PUC_complex PUC $MATH-PUC_complex stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'SPOP_MATH in complex with PUC peptide' save_ ######################## # Monomeric polymers # ######################## save_MATH-PUC_complex _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MATH-PUC_complex _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; GSSGSSGKVVKFSYMWTINN FSFCREEMGEVIKSSTFSSG ANDKLKWCLRVNPKGLDEES KDYLSLYLLLVSCPKSEVRA KFKFSILNAKGEETKAMESQ RAYRFVQGKDWGFKKFIRRD FLLDEANGLLPDDKLTLFCE VSVVQDSVNISGQSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 VAL 10 VAL 11 LYS 12 PHE 13 SER 14 TYR 15 MET 16 TRP 17 THR 18 ILE 19 ASN 20 ASN 21 PHE 22 SER 23 PHE 24 CYS 25 ARG 26 GLU 27 GLU 28 MET 29 GLY 30 GLU 31 VAL 32 ILE 33 LYS 34 SER 35 SER 36 THR 37 PHE 38 SER 39 SER 40 GLY 41 ALA 42 ASN 43 ASP 44 LYS 45 LEU 46 LYS 47 TRP 48 CYS 49 LEU 50 ARG 51 VAL 52 ASN 53 PRO 54 LYS 55 GLY 56 LEU 57 ASP 58 GLU 59 GLU 60 SER 61 LYS 62 ASP 63 TYR 64 LEU 65 SER 66 LEU 67 TYR 68 LEU 69 LEU 70 LEU 71 VAL 72 SER 73 CYS 74 PRO 75 LYS 76 SER 77 GLU 78 VAL 79 ARG 80 ALA 81 LYS 82 PHE 83 LYS 84 PHE 85 SER 86 ILE 87 LEU 88 ASN 89 ALA 90 LYS 91 GLY 92 GLU 93 GLU 94 THR 95 LYS 96 ALA 97 MET 98 GLU 99 SER 100 GLN 101 ARG 102 ALA 103 TYR 104 ARG 105 PHE 106 VAL 107 GLN 108 GLY 109 LYS 110 ASP 111 TRP 112 GLY 113 PHE 114 LYS 115 LYS 116 PHE 117 ILE 118 ARG 119 ARG 120 ASP 121 PHE 122 LEU 123 LEU 124 ASP 125 GLU 126 ALA 127 ASN 128 GLY 129 LEU 130 LEU 131 PRO 132 ASP 133 ASP 134 LYS 135 LEU 136 THR 137 LEU 138 PHE 139 CYS 140 GLU 141 VAL 142 SER 143 VAL 144 VAL 145 GLN 146 ASP 147 SER 148 VAL 149 ASN 150 ILE 151 SER 152 GLY 153 GLN 154 SER 155 GLY 156 PRO 157 SER 158 SER 159 GLY 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 $MATH-PUC_complex 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 $MATH-PUC_complex 'recombinant technology' . Escherichia coli . BL21(DE3) 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 $MATH-PUC_complex 0.5 mM '[U-100% 13C; U-100% 15N]' $MATH-PUC_complex 2.5 mM 'natural abundance' 'sodium chloride' 50.0 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'sodium phosphate' 10.0 mM 'natural abundance' 'potassium phosphate' 1.76 mM 'natural abundance' DTT 5.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO;_sample_1;_sample_conditions_1_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO; sample_1; sample_conditions_1' _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' 50 . mM pH 6.0 . 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 0.00 na indirect . other . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . other . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . other . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D CBCA(CO)NH' 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 MATH _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 7 7 GLY H H 8.387 0.020 1 2 7 7 GLY CA C 45.430 0.3 1 3 7 7 GLY N N 110.605 0.3 1 4 8 8 LYS H H 8.274 0.020 1 5 8 8 LYS CA C 56.299 0.3 1 6 8 8 LYS CB C 33.500 0.3 1 7 8 8 LYS N N 121.353 0.3 1 8 9 9 VAL H H 8.160 0.020 1 9 9 9 VAL C C 175.917 0.3 1 10 9 9 VAL CA C 60.844 0.3 1 11 9 9 VAL CB C 34.409 0.3 1 12 9 9 VAL N N 119.999 0.3 1 13 10 10 VAL H H 8.774 0.020 1 14 10 10 VAL C C 174.231 0.3 1 15 10 10 VAL CA C 62.154 0.3 1 16 10 10 VAL CB C 33.779 0.3 1 17 10 10 VAL N N 126.967 0.3 1 18 11 11 LYS H H 8.626 0.020 1 19 11 11 LYS C C 176.011 0.3 1 20 11 11 LYS CA C 54.758 0.3 1 21 11 11 LYS CB C 35.287 0.3 1 22 11 11 LYS N N 127.774 0.3 1 23 12 12 PHE H H 8.765 0.020 1 24 12 12 PHE C C 172.450 0.3 1 25 12 12 PHE CA C 56.147 0.3 1 26 12 12 PHE CB C 40.397 0.3 1 27 12 12 PHE N N 121.421 0.3 1 28 13 13 SER H H 8.668 0.020 1 29 13 13 SER C C 172.872 0.3 1 30 13 13 SER CA C 56.469 0.3 1 31 13 13 SER CB C 67.855 0.3 1 32 13 13 SER N N 113.454 0.3 1 33 14 14 TYR H H 8.534 0.020 1 34 14 14 TYR C C 171.888 0.3 1 35 14 14 TYR CA C 57.954 0.3 1 36 14 14 TYR CB C 42.403 0.3 1 37 14 14 TYR N N 120.618 0.3 1 38 15 15 MET H H 7.248 0.020 1 39 15 15 MET C C 173.059 0.3 1 40 15 15 MET CA C 53.895 0.3 1 41 15 15 MET CB C 36.078 0.3 1 42 15 15 MET N N 126.500 0.3 1 43 16 16 TRP H H 9.215 0.020 1 44 16 16 TRP C C 173.575 0.3 1 45 16 16 TRP CA C 53.487 0.3 1 46 16 16 TRP CB C 33.061 0.3 1 47 16 16 TRP N N 127.799 0.3 1 48 17 17 THR H H 8.689 0.020 1 49 17 17 THR C C 173.317 0.3 1 50 17 17 THR CA C 61.705 0.3 1 51 17 17 THR CB C 70.449 0.3 1 52 17 17 THR N N 124.284 0.3 1 53 18 18 ILE H H 9.369 0.020 1 54 18 18 ILE C C 175.097 0.3 1 55 18 18 ILE CA C 60.904 0.3 1 56 18 18 ILE CB C 39.594 0.3 1 57 18 18 ILE N N 129.627 0.3 1 58 19 19 ASN H H 8.430 0.020 1 59 19 19 ASN C C 174.371 0.3 1 60 19 19 ASN CA C 53.262 0.3 1 61 19 19 ASN CB C 40.006 0.3 1 62 19 19 ASN N N 124.633 0.3 1 63 20 20 ASN H H 8.816 0.020 1 64 20 20 ASN C C 177.112 0.3 1 65 20 20 ASN CA C 53.801 0.3 1 66 20 20 ASN CB C 37.527 0.3 1 67 20 20 ASN N N 118.666 0.3 1 68 21 21 PHE H H 9.095 0.020 1 69 21 21 PHE C C 178.470 0.3 1 70 21 21 PHE CA C 62.736 0.3 1 71 21 21 PHE CB C 39.653 0.3 1 72 21 21 PHE N N 120.312 0.3 1 73 22 22 SER H H 10.215 0.020 1 74 22 22 SER CA C 61.863 0.3 1 75 22 22 SER CB C 62.190 0.3 1 76 22 22 SER N N 116.143 0.3 1 77 23 23 PHE H H 7.899 0.020 1 78 23 23 PHE C C 176.339 0.3 1 79 23 23 PHE CA C 57.955 0.3 1 80 23 23 PHE CB C 39.414 0.3 1 81 23 23 PHE N N 119.907 0.3 1 82 24 24 CYS H H 7.626 0.020 1 83 24 24 CYS C C 176.503 0.3 1 84 24 24 CYS CA C 61.771 0.3 1 85 24 24 CYS CB C 26.109 0.3 1 86 24 24 CYS N N 120.342 0.3 1 87 25 25 ARG H H 8.675 0.020 1 88 25 25 ARG CA C 56.487 0.3 1 89 25 25 ARG CB C 30.333 0.3 1 90 25 25 ARG N N 125.128 0.3 1 91 26 26 GLU CA C 59.662 0.3 1 92 26 26 GLU CB C 29.618 0.3 1 93 27 27 GLU H H 8.546 0.020 1 94 27 27 GLU CA C 55.063 0.3 1 95 27 27 GLU CB C 31.428 0.3 1 96 27 27 GLU N N 120.498 0.3 1 97 28 28 MET H H 8.847 0.020 1 98 28 28 MET C C 173.200 0.3 1 99 28 28 MET CA C 58.640 0.3 1 100 28 28 MET CB C 33.277 0.3 1 101 28 28 MET N N 121.471 0.3 1 102 29 29 GLY H H 8.547 0.020 1 103 29 29 GLY CA C 45.643 0.3 1 104 29 29 GLY N N 111.132 0.3 1 105 30 30 GLU H H 8.122 0.020 1 106 30 30 GLU C C 176.479 0.3 1 107 30 30 GLU CA C 56.864 0.3 1 108 30 30 GLU CB C 30.507 0.3 1 109 30 30 GLU N N 119.357 0.3 1 110 31 31 VAL H H 8.362 0.020 1 111 31 31 VAL C C 175.050 0.3 1 112 31 31 VAL CA C 60.507 0.3 1 113 31 31 VAL CB C 35.924 0.3 1 114 31 31 VAL N N 119.409 0.3 1 115 32 32 ILE H H 9.096 0.020 1 116 32 32 ILE C C 174.863 0.3 1 117 32 32 ILE CA C 61.391 0.3 1 118 32 32 ILE CB C 40.530 0.3 1 119 32 32 ILE N N 125.179 0.3 1 120 33 33 LYS H H 8.925 0.020 1 121 33 33 LYS C C 176.128 0.3 1 122 33 33 LYS CA C 54.672 0.3 1 123 33 33 LYS CB C 35.688 0.3 1 124 33 33 LYS N N 126.886 0.3 1 125 34 34 SER H H 8.620 0.020 1 126 34 34 SER C C 173.903 0.3 1 127 34 34 SER CA C 58.320 0.3 1 128 34 34 SER CB C 64.374 0.3 1 129 34 34 SER N N 122.196 0.3 1 130 35 35 SER H H 8.048 0.020 1 131 35 35 SER CA C 58.971 0.3 1 132 35 35 SER CB C 63.819 0.3 1 133 35 35 SER N N 113.301 0.3 1 134 36 36 THR H H 8.272 0.020 1 135 36 36 THR C C 175.074 0.3 1 136 36 36 THR CA C 61.313 0.3 1 137 36 36 THR CB C 70.549 0.3 1 138 36 36 THR N N 113.868 0.3 1 139 37 37 PHE H H 8.986 0.020 1 140 37 37 PHE C C 173.200 0.3 1 141 37 37 PHE CA C 55.533 0.3 1 142 37 37 PHE CB C 42.070 0.3 1 143 37 37 PHE N N 119.815 0.3 1 144 38 38 SER H H 8.414 0.020 1 145 38 38 SER C C 173.411 0.3 1 146 38 38 SER CA C 57.220 0.3 1 147 38 38 SER CB C 65.938 0.3 1 148 38 38 SER N N 113.330 0.3 1 149 39 39 SER H H 8.781 0.020 1 150 39 39 SER CA C 59.117 0.3 1 151 39 39 SER CB C 63.741 0.3 1 152 39 39 SER N N 115.878 0.3 1 153 40 40 GLY H H 7.921 0.020 1 154 40 40 GLY CA C 45.168 0.3 1 155 40 40 GLY N N 109.675 0.3 1 156 41 41 ALA H H 8.537 0.020 1 157 41 41 ALA C C 174.746 0.3 1 158 41 41 ALA CA C 53.393 0.3 1 159 41 41 ALA CB C 18.971 0.3 1 160 41 41 ALA N N 123.068 0.3 1 161 42 42 ASN H H 8.409 0.020 1 162 42 42 ASN CA C 52.921 0.3 1 163 42 42 ASN CB C 38.051 0.3 1 164 42 42 ASN N N 115.077 0.3 1 165 43 43 ASP H H 7.700 0.020 1 166 43 43 ASP CA C 54.198 0.3 1 167 43 43 ASP CB C 41.416 0.3 1 168 43 43 ASP N N 120.404 0.3 1 169 44 44 LYS H H 8.383 0.020 1 170 44 44 LYS CA C 56.682 0.3 1 171 44 44 LYS CB C 31.956 0.3 1 172 45 45 LEU H H 7.946 0.020 1 173 45 45 LEU C C 176.386 0.3 1 174 45 45 LEU CA C 54.859 0.3 1 175 45 45 LEU CB C 41.782 0.3 1 176 45 45 LEU N N 121.097 0.3 1 177 46 46 LYS H H 7.661 0.020 1 178 46 46 LYS C C 173.832 0.3 1 179 46 46 LYS CA C 54.598 0.3 1 180 46 46 LYS CB C 35.906 0.3 1 181 46 46 LYS N N 119.695 0.3 1 182 47 47 TRP H H 8.545 0.020 1 183 47 47 TRP C C 174.723 0.3 1 184 47 47 TRP CA C 55.148 0.3 1 185 47 47 TRP CB C 32.521 0.3 1 186 47 47 TRP N N 123.879 0.3 1 187 48 48 CYS H H 9.127 0.020 1 188 48 48 CYS C C 171.303 0.3 1 189 48 48 CYS CA C 57.984 0.3 1 190 48 48 CYS CB C 31.074 0.3 1 191 48 48 CYS N N 113.355 0.3 1 192 49 49 LEU H H 8.639 0.020 1 193 49 49 LEU C C 176.011 0.3 1 194 49 49 LEU CA C 52.954 0.3 1 195 49 49 LEU CB C 45.063 0.3 1 196 49 49 LEU N N 119.828 0.3 1 197 50 50 ARG H H 9.059 0.020 1 198 50 50 ARG C C 174.723 0.3 1 199 50 50 ARG CA C 55.075 0.3 1 200 50 50 ARG CB C 34.588 0.3 1 201 50 50 ARG N N 118.729 0.3 1 202 51 51 VAL H H 9.577 0.020 1 203 51 51 VAL C C 174.020 0.3 1 204 51 51 VAL CA C 58.730 0.3 1 205 51 51 VAL CB C 36.265 0.3 1 206 51 51 VAL N N 123.743 0.3 1 207 52 52 ASN H H 8.955 0.020 1 208 52 52 ASN C C 174.605 0.3 1 209 52 52 ASN CA C 50.132 0.3 1 210 52 52 ASN CB C 39.709 0.3 1 211 52 52 ASN N N 124.911 0.3 1 212 53 53 PRO CA C 65.297 0.3 1 213 53 53 PRO CB C 32.799 0.3 1 214 54 54 LYS CA C 55.107 0.3 1 215 54 54 LYS CB C 33.942 0.3 1 216 55 55 GLY H H 7.419 0.020 1 217 55 55 GLY CA C 45.604 0.3 1 218 56 56 LEU H H 7.798 0.020 1 219 56 56 LEU C C 176.128 0.3 1 220 56 56 LEU CA C 56.350 0.3 1 221 56 56 LEU CB C 44.366 0.3 1 222 56 56 LEU N N 120.338 0.3 1 223 57 57 ASP H H 7.774 0.020 1 224 57 57 ASP C C 175.941 0.3 1 225 57 57 ASP CA C 52.408 0.3 1 226 57 57 ASP CB C 41.564 0.3 1 227 57 57 ASP N N 114.651 0.3 1 228 58 58 GLU H H 8.534 0.020 1 229 58 58 GLU CA C 60.183 0.3 1 230 58 58 GLU CB C 29.357 0.3 1 231 58 58 GLU N N 118.649 0.3 1 232 59 59 GLU H H 8.148 0.020 1 233 59 59 GLU C C 177.440 0.3 1 234 59 59 GLU CA C 58.346 0.3 1 235 59 59 GLU CB C 29.283 0.3 1 236 59 59 GLU N N 117.271 0.3 1 237 60 60 SER H H 8.153 0.020 1 238 60 60 SER C C 174.559 0.3 1 239 60 60 SER CA C 57.443 0.3 1 240 60 60 SER CB C 65.340 0.3 1 241 60 60 SER N N 111.762 0.3 1 242 61 61 LYS H H 7.366 0.020 1 243 61 61 LYS C C 176.577 0.3 1 244 61 61 LYS CA C 58.663 0.3 1 245 61 61 LYS CB C 32.251 0.3 1 246 61 61 LYS N N 122.012 0.3 1 247 62 62 ASP H H 8.649 0.020 1 248 62 62 ASP C C 175.332 0.3 1 249 62 62 ASP CA C 54.780 0.3 1 250 62 62 ASP CB C 40.628 0.3 1 251 62 62 ASP N N 117.500 0.3 1 252 63 63 TYR H H 8.828 0.020 1 253 63 63 TYR C C 173.223 0.3 1 254 63 63 TYR CA C 58.262 0.3 1 255 63 63 TYR CB C 41.756 0.3 1 256 63 63 TYR N N 121.585 0.3 1 257 64 64 LEU H H 8.388 0.020 1 258 64 64 LEU C C 176.690 0.3 1 259 64 64 LEU CA C 55.238 0.3 1 260 64 64 LEU CB C 44.437 0.3 1 261 64 64 LEU N N 117.082 0.3 1 262 65 65 SER H H 8.050 0.020 1 263 65 65 SER C C 173.153 0.3 1 264 65 65 SER CA C 57.252 0.3 1 265 65 65 SER CB C 64.288 0.3 1 266 65 65 SER N N 120.546 0.3 1 267 66 66 LEU H H 8.201 0.020 1 268 66 66 LEU CA C 54.483 0.3 1 269 66 66 LEU CB C 46.663 0.3 1 270 66 66 LEU N N 127.510 0.3 1 271 67 67 TYR H H 8.895 0.020 1 272 67 67 TYR C C 172.919 0.3 1 273 67 67 TYR CA C 57.300 0.3 1 274 67 67 TYR CB C 43.810 0.3 1 275 67 67 TYR N N 122.010 0.3 1 276 68 68 LEU H H 9.090 0.020 1 277 68 68 LEU C C 173.341 0.3 1 278 68 68 LEU CA C 53.900 0.3 1 279 68 68 LEU CB C 45.188 0.3 1 280 68 68 LEU N N 123.472 0.3 1 281 69 69 LEU H H 9.301 0.020 1 282 69 69 LEU C C 175.191 0.3 1 283 69 69 LEU CA C 53.907 0.3 1 284 69 69 LEU CB C 45.772 0.3 1 285 69 69 LEU N N 127.884 0.3 1 286 70 70 LEU H H 7.936 0.020 1 287 70 70 LEU C C 174.512 0.3 1 288 70 70 LEU CA C 53.939 0.3 1 289 70 70 LEU CB C 40.800 0.3 1 290 70 70 LEU N N 126.308 0.3 1 291 71 71 VAL H H 8.477 0.020 1 292 71 71 VAL C C 176.735 0.3 1 293 71 71 VAL CA C 64.282 0.3 1 294 71 71 VAL CB C 32.723 0.3 1 295 71 71 VAL N N 129.054 0.3 1 296 72 72 SER H H 7.368 0.020 1 297 72 72 SER C C 172.052 0.3 1 298 72 72 SER CA C 56.878 0.3 1 299 72 72 SER CB C 64.913 0.3 1 300 72 72 SER N N 111.307 0.3 1 301 73 73 CYS H H 8.723 0.020 1 302 73 73 CYS CA C 55.177 0.3 1 303 73 73 CYS CB C 29.217 0.3 1 304 73 73 CYS N N 122.089 0.3 1 305 74 74 PRO CA C 63.682 0.3 1 306 74 74 PRO CB C 31.701 0.3 1 307 75 75 LYS H H 7.680 0.020 1 308 75 75 LYS CA C 55.267 0.3 1 309 75 75 LYS CB C 33.265 0.3 1 310 75 75 LYS N N 118.928 0.3 1 311 76 76 SER CA C 60.752 0.3 1 312 76 76 SER CB C 63.574 0.3 1 313 77 77 GLU H H 7.663 0.020 1 314 77 77 GLU C C 174.371 0.3 1 315 77 77 GLU CA C 55.205 0.3 1 316 77 77 GLU CB C 32.491 0.3 1 317 77 77 GLU N N 115.249 0.3 1 318 78 78 VAL H H 8.861 0.020 1 319 78 78 VAL C C 173.996 0.3 1 320 78 78 VAL CA C 60.994 0.3 1 321 78 78 VAL CB C 36.133 0.3 1 322 78 78 VAL N N 118.333 0.3 1 323 79 79 ARG H H 9.271 0.020 1 324 79 79 ARG C C 175.144 0.3 1 325 79 79 ARG CA C 54.715 0.3 1 326 79 79 ARG CB C 31.685 0.3 1 327 79 79 ARG N N 125.642 0.3 1 328 80 80 ALA H H 9.394 0.020 1 329 80 80 ALA C C 176.877 0.3 1 330 80 80 ALA CA C 51.279 0.3 1 331 80 80 ALA CB C 23.120 0.3 1 332 80 80 ALA N N 123.467 0.3 1 333 81 81 LYS H H 8.904 0.020 1 334 81 81 LYS CA C 54.211 0.3 1 335 81 81 LYS CB C 35.068 0.3 1 336 81 81 LYS N N 121.759 0.3 1 337 82 82 PHE H H 7.658 0.020 1 338 82 82 PHE CA C 54.993 0.3 1 339 82 82 PHE CB C 41.834 0.3 1 340 82 82 PHE N N 113.562 0.3 1 341 83 83 LYS H H 8.605 0.020 1 342 83 83 LYS C C 174.465 0.3 1 343 83 83 LYS CA C 54.901 0.3 1 344 83 83 LYS CB C 36.774 0.3 1 345 83 83 LYS N N 121.566 0.3 1 346 84 84 PHE H H 9.054 0.020 1 347 84 84 PHE CA C 53.504 0.3 1 348 84 84 PHE CB C 44.439 0.3 1 349 84 84 PHE N N 124.006 0.3 1 350 85 85 SER H H 9.544 0.020 1 351 85 85 SER C C 172.076 0.3 1 352 85 85 SER CA C 57.787 0.3 1 353 85 85 SER CB C 65.972 0.3 1 354 85 85 SER N N 114.373 0.3 1 355 86 86 ILE H H 8.700 0.020 1 356 86 86 ILE C C 175.894 0.3 1 357 86 86 ILE CA C 60.217 0.3 1 358 86 86 ILE CB C 41.015 0.3 1 359 86 86 ILE N N 119.146 0.3 1 360 87 87 LEU H H 8.266 0.020 1 361 87 87 LEU C C 176.924 0.3 1 362 87 87 LEU CA C 53.114 0.3 1 363 87 87 LEU CB C 42.480 0.3 1 364 87 87 LEU N N 126.086 0.3 1 365 88 88 ASN H H 8.469 0.020 1 366 88 88 ASN C C 177.580 0.3 1 367 88 88 ASN CA C 50.741 0.3 1 368 88 88 ASN CB C 39.060 0.3 1 369 88 88 ASN N N 120.661 0.3 1 370 89 89 ALA H H 8.699 0.020 1 371 89 89 ALA C C 178.681 0.3 1 372 89 89 ALA CA C 54.901 0.3 1 373 89 89 ALA CB C 18.789 0.3 1 374 89 89 ALA N N 119.856 0.3 1 375 90 90 LYS H H 7.487 0.020 1 376 90 90 LYS C C 176.643 0.3 1 377 90 90 LYS CA C 55.691 0.3 1 378 90 90 LYS CB C 32.726 0.3 1 379 90 90 LYS N N 115.428 0.3 1 380 91 91 GLY H H 8.372 0.020 1 381 91 91 GLY C C 173.645 0.3 1 382 91 91 GLY CA C 45.387 0.3 1 383 91 91 GLY N N 108.576 0.3 1 384 92 92 GLU H H 7.808 0.020 1 385 92 92 GLU C C 176.268 0.3 1 386 92 92 GLU CA C 54.355 0.3 1 387 92 92 GLU CB C 30.672 0.3 1 388 92 92 GLU N N 119.253 0.3 1 389 93 93 GLU H H 8.596 0.020 1 390 93 93 GLU CA C 57.180 0.3 1 391 93 93 GLU CB C 30.993 0.3 1 392 93 93 GLU N N 122.003 0.3 1 393 94 94 THR H H 9.105 0.020 1 394 94 94 THR C C 172.099 0.3 1 395 94 94 THR CA C 61.502 0.3 1 396 94 94 THR CB C 70.579 0.3 1 397 94 94 THR N N 120.305 0.3 1 398 95 95 LYS H H 8.276 0.020 1 399 95 95 LYS C C 174.207 0.3 1 400 95 95 LYS CA C 54.841 0.3 1 401 95 95 LYS CB C 29.356 0.3 1 402 95 95 LYS N N 119.753 0.3 1 403 96 96 ALA H H 7.928 0.020 1 404 96 96 ALA CA C 51.865 0.3 1 405 96 96 ALA CB C 21.171 0.3 1 406 96 96 ALA N N 118.964 0.3 1 407 97 97 MET H H 9.195 0.020 1 408 97 97 MET C C 173.622 0.3 1 409 97 97 MET CA C 56.359 0.3 1 410 97 97 MET CB C 37.163 0.3 1 411 97 97 MET N N 120.271 0.3 1 412 98 98 GLU H H 8.638 0.020 1 413 98 98 GLU CA C 53.955 0.3 1 414 98 98 GLU CB C 33.495 0.3 1 415 98 98 GLU N N 122.283 0.3 1 416 100 100 GLN CA C 57.357 0.3 1 417 100 100 GLN CB C 28.526 0.3 1 418 101 101 ARG CA C 53.324 0.3 1 419 101 101 ARG CB C 32.008 0.3 1 420 102 102 ALA CA C 51.145 0.3 1 421 102 102 ALA CB C 18.444 0.3 1 422 103 103 TYR H H 8.795 0.020 1 423 103 103 TYR C C 174.348 0.3 1 424 103 103 TYR CA C 57.924 0.3 1 425 103 103 TYR CB C 40.754 0.3 1 426 103 103 TYR N N 124.035 0.3 1 427 104 104 ARG H H 8.585 0.020 1 428 104 104 ARG C C 176.550 0.3 1 429 104 104 ARG CA C 56.238 0.3 1 430 104 104 ARG CB C 30.691 0.3 1 431 104 104 ARG N N 120.577 0.3 1 432 105 105 PHE H H 10.356 0.020 1 433 105 105 PHE C C 174.137 0.3 1 434 105 105 PHE CA C 58.878 0.3 1 435 105 105 PHE CB C 42.701 0.3 1 436 105 105 PHE N N 130.601 0.3 1 437 106 106 VAL H H 6.673 0.020 1 438 106 106 VAL C C 175.214 0.3 1 439 106 106 VAL CA C 58.849 0.3 1 440 106 106 VAL CB C 35.061 0.3 1 441 106 106 VAL N N 110.805 0.3 1 442 107 107 GLN H H 8.985 0.020 1 443 107 107 GLN C C 176.854 0.3 1 444 107 107 GLN CA C 59.609 0.3 1 445 107 107 GLN CB C 28.506 0.3 1 446 107 107 GLN N N 121.733 0.3 1 447 108 108 GLY H H 9.302 0.020 1 448 108 108 GLY C C 172.919 0.3 1 449 108 108 GLY CA C 45.275 0.3 1 450 108 108 GLY N N 114.994 0.3 1 451 109 109 LYS H H 8.448 0.020 1 452 109 109 LYS C C 173.177 0.3 1 453 109 109 LYS CA C 54.409 0.3 1 454 109 109 LYS CB C 34.977 0.3 1 455 109 109 LYS N N 123.042 0.3 1 456 110 110 ASP H H 7.840 0.020 1 457 110 110 ASP CA C 50.686 0.3 1 458 110 110 ASP CB C 44.425 0.3 1 459 110 110 ASP N N 122.732 0.3 1 460 111 111 TRP H H 8.575 0.020 1 461 111 111 TRP C C 175.847 0.3 1 462 111 111 TRP CA C 56.862 0.3 1 463 111 111 TRP CB C 34.947 0.3 1 464 111 111 TRP N N 115.111 0.3 1 465 112 112 GLY H H 9.360 0.020 1 466 112 112 GLY C C 169.429 0.3 1 467 112 112 GLY CA C 46.619 0.3 1 468 112 112 GLY N N 108.065 0.3 1 469 113 113 PHE H H 8.332 0.020 1 470 113 113 PHE C C 174.301 0.3 1 471 113 113 PHE CA C 55.761 0.3 1 472 113 113 PHE CB C 41.864 0.3 1 473 113 113 PHE N N 117.394 0.3 1 474 114 114 LYS H H 9.265 0.020 1 475 114 114 LYS C C 176.877 0.3 1 476 114 114 LYS CA C 59.133 0.3 1 477 114 114 LYS CB C 32.738 0.3 1 478 114 114 LYS N N 126.137 0.3 1 479 115 115 LYS H H 8.589 0.020 1 480 115 115 LYS C C 174.775 0.3 1 481 115 115 LYS CA C 53.155 0.3 1 482 115 115 LYS CB C 31.084 0.3 1 483 115 115 LYS N N 118.348 0.3 1 484 116 116 PHE H H 7.923 0.020 1 485 116 116 PHE C C 174.863 0.3 1 486 116 116 PHE CA C 60.926 0.3 1 487 116 116 PHE CB C 39.199 0.3 1 488 116 116 PHE N N 120.664 0.3 1 489 117 117 ILE H H 7.489 0.020 1 490 117 117 ILE C C 172.778 0.3 1 491 117 117 ILE CA C 59.628 0.3 1 492 117 117 ILE CB C 40.623 0.3 1 493 117 117 ILE N N 110.200 0.3 1 494 118 118 ARG H H 8.602 0.020 1 495 118 118 ARG C C 177.604 0.3 1 496 118 118 ARG CA C 57.519 0.3 1 497 118 118 ARG CB C 31.144 0.3 1 498 118 118 ARG N N 128.774 0.3 1 499 119 119 ARG H H 8.909 0.020 1 500 119 119 ARG C C 177.393 0.3 1 501 119 119 ARG CA C 60.534 0.3 1 502 119 119 ARG CB C 30.189 0.3 1 503 119 119 ARG N N 125.944 0.3 1 504 120 120 ASP H H 9.264 0.020 1 505 120 120 ASP C C 177.932 0.3 1 506 120 120 ASP CA C 56.409 0.3 1 507 120 120 ASP CB C 38.617 0.3 1 508 120 120 ASP N N 117.102 0.3 1 509 121 121 PHE H H 7.375 0.020 1 510 121 121 PHE C C 177.816 0.3 1 511 121 121 PHE CA C 60.429 0.3 1 512 121 121 PHE CB C 40.297 0.3 1 513 121 121 PHE N N 122.302 0.3 1 514 122 122 LEU H H 7.745 0.020 1 515 122 122 LEU C C 177.229 0.3 1 516 122 122 LEU CA C 57.969 0.3 1 517 122 122 LEU CB C 43.032 0.3 1 518 122 122 LEU N N 118.938 0.3 1 519 123 123 LEU H H 8.062 0.020 1 520 123 123 LEU C C 177.112 0.3 1 521 123 123 LEU CA C 55.764 0.3 1 522 123 123 LEU CB C 42.014 0.3 1 523 123 123 LEU N N 113.302 0.3 1 524 124 124 ASP H H 6.906 0.020 1 525 124 124 ASP C C 178.306 0.3 1 526 124 124 ASP CA C 53.838 0.3 1 527 124 124 ASP CB C 40.212 0.3 1 528 124 124 ASP N N 119.166 0.3 1 529 125 125 GLU H H 9.359 0.020 1 530 125 125 GLU C C 178.025 0.3 1 531 125 125 GLU CA C 59.092 0.3 1 532 125 125 GLU CB C 29.523 0.3 1 533 125 125 GLU N N 132.407 0.3 1 534 126 126 ALA H H 8.456 0.020 1 535 126 126 ALA C C 179.337 0.3 1 536 126 126 ALA CA C 54.341 0.3 1 537 126 126 ALA CB C 18.595 0.3 1 538 126 126 ALA N N 121.900 0.3 1 539 127 127 ASN H H 7.742 0.020 1 540 127 127 ASN C C 177.135 0.3 1 541 127 127 ASN CA C 53.746 0.3 1 542 127 127 ASN CB C 38.072 0.3 1 543 127 127 ASN N N 111.566 0.3 1 544 128 128 GLY H H 7.564 0.020 1 545 128 128 GLY C C 174.160 0.3 1 546 128 128 GLY CA C 47.641 0.3 1 547 128 128 GLY N N 106.607 0.3 1 548 129 129 LEU H H 8.559 0.020 1 549 129 129 LEU C C 174.863 0.3 1 550 129 129 LEU CA C 54.780 0.3 1 551 129 129 LEU CB C 42.493 0.3 1 552 129 129 LEU N N 116.091 0.3 1 553 130 130 LEU H H 8.013 0.020 1 554 130 130 LEU C C 175.495 0.3 1 555 130 130 LEU CA C 51.196 0.3 1 556 130 130 LEU CB C 43.845 0.3 1 557 130 130 LEU N N 117.964 0.3 1 558 131 131 PRO CA C 63.648 0.3 1 559 131 131 PRO CB C 30.920 0.3 1 560 132 132 ASP H H 9.215 0.020 1 561 132 132 ASP C C 175.425 0.3 1 562 132 132 ASP CA C 55.839 0.3 1 563 132 132 ASP CB C 40.297 0.3 1 564 132 132 ASP N N 122.392 0.3 1 565 133 133 ASP H H 8.464 0.020 1 566 133 133 ASP C C 173.715 0.3 1 567 133 133 ASP CA C 55.326 0.3 1 568 133 133 ASP CB C 41.206 0.3 1 569 133 133 ASP N N 115.462 0.3 1 570 134 134 LYS H H 7.332 0.020 1 571 134 134 LYS C C 175.214 0.3 1 572 134 134 LYS CA C 55.034 0.3 1 573 134 134 LYS CB C 34.513 0.3 1 574 134 134 LYS N N 117.843 0.3 1 575 135 135 LEU H H 8.346 0.020 1 576 135 135 LEU C C 174.980 0.3 1 577 135 135 LEU CA C 52.602 0.3 1 578 135 135 LEU CB C 44.125 0.3 1 579 135 135 LEU N N 125.595 0.3 1 580 136 136 THR H H 9.897 0.020 1 581 136 136 THR C C 172.872 0.3 1 582 136 136 THR CA C 62.560 0.3 1 583 136 136 THR CB C 68.964 0.3 1 584 136 136 THR N N 125.428 0.3 1 585 137 137 LEU H H 9.136 0.020 1 586 137 137 LEU C C 174.723 0.3 1 587 137 137 LEU CA C 52.654 0.3 1 588 137 137 LEU CB C 45.338 0.3 1 589 137 137 LEU N N 126.833 0.3 1 590 138 138 PHE H H 9.251 0.020 1 591 138 138 PHE C C 173.926 0.3 1 592 138 138 PHE CA C 55.904 0.3 1 593 138 138 PHE CB C 42.314 0.3 1 594 138 138 PHE N N 122.432 0.3 1 595 139 139 CYS H H 8.615 0.020 1 596 139 139 CYS C C 172.240 0.3 1 597 139 139 CYS CA C 55.717 0.3 1 598 139 139 CYS CB C 30.782 0.3 1 599 139 139 CYS N N 126.142 0.3 1 600 140 140 GLU H H 8.725 0.020 1 601 140 140 GLU C C 174.652 0.3 1 602 140 140 GLU CA C 54.745 0.3 1 603 140 140 GLU CB C 33.878 0.3 1 604 140 140 GLU N N 126.924 0.3 1 605 141 141 VAL H H 8.619 0.020 1 606 141 141 VAL CA C 60.945 0.3 1 607 141 141 VAL CB C 33.415 0.3 1 608 141 141 VAL N N 127.852 0.3 1 609 142 142 SER H H 8.536 0.020 1 610 142 142 SER C C 173.809 0.3 1 611 142 142 SER CA C 56.307 0.3 1 612 142 142 SER CB C 64.231 0.3 1 613 142 142 SER N N 120.449 0.3 1 614 143 143 VAL H H 9.315 0.020 1 615 143 143 VAL C C 175.941 0.3 1 616 143 143 VAL CA C 62.399 0.3 1 617 143 143 VAL CB C 33.480 0.3 1 618 143 143 VAL N N 126.994 0.3 1 619 144 144 VAL H H 8.670 0.020 1 620 144 144 VAL C C 175.901 0.3 1 621 144 144 VAL CA C 62.660 0.3 1 622 144 144 VAL CB C 32.562 0.3 1 623 144 144 VAL N N 127.781 0.3 1 624 145 145 GLN H H 8.622 0.020 1 625 145 145 GLN C C 174.605 0.3 1 626 145 145 GLN CA C 55.478 0.3 1 627 145 145 GLN CB C 30.179 0.3 1 628 145 145 GLN N N 126.251 0.3 1 629 146 146 ASP H H 8.118 0.020 1 630 146 146 ASP C C 180.930 0.3 1 631 146 146 ASP CA C 55.880 0.3 1 632 146 146 ASP CB C 41.725 0.3 1 633 146 146 ASP N N 128.159 0.3 1 stop_ save_