data_16710 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and C-beta chemical shifts of Spider Roll, NESG target OR24 ; _BMRB_accession_number 16710 _BMRB_flat_file_name bmr16710.str _Entry_type original _Submission_date 2010-02-05 _Accession_date 2010-02-05 _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 Wu Yibing . . 2 Jha Ramesh . . 3 Kuhlman Brian . . 4 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 49 "13C chemical shifts" 151 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-12 update BMRB 'Complete entry citation' 2010-05-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Computational design of a PAK1 binding protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20460129 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jha Ramesh K. . 2 Leaver-Fay Andrew . . 3 Yin Shuangye . . 4 Wu Yibing . . 5 Butterfoss Glenn L. . 6 Szyperski Thomas . . 7 Dokholyan Nikolay V. . 8 Kuhlman Brian . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 400 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 257 _Page_last 270 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'spider roll' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'spider roll' $Spider_Roll stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Spider_Roll _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Spider_Roll _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; HRQALGERLYPRVQCMQPAF ASKITEMLLELSPAQLENLL ASEDSLRDQVRYAMAGIAFH G ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ARG 3 GLN 4 ALA 5 LEU 6 GLY 7 GLU 8 ARG 9 LEU 10 TYR 11 PRO 12 ARG 13 VAL 14 GLN 15 CYS 16 MET 17 GLN 18 PRO 19 ALA 20 PHE 21 ALA 22 SER 23 LYS 24 ILE 25 THR 26 GLU 27 MET 28 LEU 29 LEU 30 GLU 31 LEU 32 SER 33 PRO 34 ALA 35 GLN 36 LEU 37 GLU 38 ASN 39 LEU 40 LEU 41 ALA 42 SER 43 GLU 44 ASP 45 SER 46 LEU 47 ARG 48 ASP 49 GLN 50 VAL 51 ARG 52 TYR 53 ALA 54 MET 55 ALA 56 GLY 57 ILE 58 ALA 59 PHE 60 HIS 61 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 $Spider_Roll 'E. coli' 562 Eubacteria . Escherichia coli 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 $Spider_Roll 'recombinant technology' . Escherichia coli . 'pQE-80 L (Qiagen) vector' 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 $Spider_Roll 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data prcessing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HNCO_6 _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' 0.07 . M pH 7 . pH pressure 1 . atm temperature 288 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '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 'spider roll' _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 HIS CA C 57.8 . 1 2 1 1 HIS CB C 30.3 . 1 3 2 2 ARG H H 8.46 . 1 4 2 2 ARG CA C 58.9 . 1 5 2 2 ARG CB C 30.3 . 1 6 2 2 ARG N N 120.7 . 1 7 3 3 GLN H H 8.18 . 1 8 3 3 GLN C C 178.0 . 1 9 3 3 GLN CA C 58.4 . 1 10 3 3 GLN CB C 28.3 . 1 11 3 3 GLN N N 119.3 . 1 12 4 4 ALA H H 8.13 . 1 13 4 4 ALA C C 180.6 . 1 14 4 4 ALA CA C 54.4 . 1 15 4 4 ALA CB C 18.1 . 1 16 4 4 ALA N N 122.9 . 1 17 5 5 LEU H H 8.18 . 1 18 5 5 LEU C C 179.8 . 1 19 5 5 LEU CA C 57.8 . 1 20 5 5 LEU CB C 41.7 . 1 21 5 5 LEU N N 119.6 . 1 22 6 6 GLY H H 8.62 . 1 23 6 6 GLY C C 175.6 . 1 24 6 6 GLY CA C 48.1 . 1 25 6 6 GLY N N 124.4 . 1 26 7 7 GLU H H 7.85 . 1 27 7 7 GLU C C 178.9 . 1 28 7 7 GLU CA C 58.6 . 1 29 7 7 GLU CB C 29.4 . 1 30 7 7 GLU N N 119.5 . 1 31 8 8 ARG H H 7.41 . 1 32 8 8 ARG C C 178.3 . 1 33 8 8 ARG CA C 58.0 . 1 34 8 8 ARG CB C 31.7 . 1 35 8 8 ARG N N 117.1 . 1 36 9 9 LEU H H 8.34 . 1 37 9 9 LEU CA C 57.2 . 1 38 9 9 LEU CB C 44.1 . 1 39 9 9 LEU N N 119.4 . 1 40 12 12 ARG C C 179.1 . 1 41 12 12 ARG CA C 57.5 . 1 42 12 12 ARG CB C 29.5 . 1 43 13 13 VAL H H 7.98 . 1 44 13 13 VAL C C 178.3 . 1 45 13 13 VAL CA C 65.8 . 1 46 13 13 VAL CB C 31.1 . 1 47 13 13 VAL N N 119.9 . 1 48 14 14 GLN H H 8.82 . 1 49 14 14 GLN CA C 59.2 . 1 50 14 14 GLN CB C 28.4 . 1 51 14 14 GLN N N 120.8 . 1 52 19 19 ALA CA C 52.2 . 1 53 19 19 ALA CB C 18.9 . 1 54 20 20 PHE H H 8.13 . 1 55 20 20 PHE CA C 57.2 . 1 56 20 20 PHE CB C 39.6 . 1 57 20 20 PHE N N 118.9 . 1 58 21 21 ALA H H 8.24 . 1 59 21 21 ALA CA C 52.2 . 1 60 21 21 ALA CB C 19.6 . 1 61 21 21 ALA N N 109.5 . 1 62 22 22 SER C C 176.0 . 1 63 22 22 SER CA C 61.9 . 1 64 22 22 SER CB C 62.0 . 1 65 23 23 LYS H H 7.99 . 1 66 23 23 LYS C C 178.9 . 1 67 23 23 LYS CA C 58.4 . 1 68 23 23 LYS CB C 32.3 . 1 69 23 23 LYS N N 123.6 . 1 70 24 24 ILE H H 8.64 . 1 71 24 24 ILE C C 177.7 . 1 72 24 24 ILE CA C 64.7 . 1 73 24 24 ILE CB C 37.9 . 1 74 24 24 ILE N N 117.5 . 1 75 25 25 THR H H 8.21 . 1 76 25 25 THR C C 175.1 . 1 77 25 25 THR CA C 69.2 . 1 78 25 25 THR CB C 67.9 . 1 79 25 25 THR N N 116.7 . 1 80 26 26 GLU H H 7.67 . 1 81 26 26 GLU C C 179.1 . 1 82 26 26 GLU CA C 59.8 . 1 83 26 26 GLU CB C 29.3 . 1 84 26 26 GLU N N 118.4 . 1 85 27 27 MET H H 7.74 . 1 86 27 27 MET C C 180.2 . 1 87 27 27 MET CA C 59.1 . 1 88 27 27 MET CB C 33.2 . 1 89 27 27 MET N N 117.8 . 1 90 28 28 LEU H H 8.54 . 1 91 28 28 LEU C C 178.0 . 1 92 28 28 LEU CA C 57.1 . 1 93 28 28 LEU CB C 40.6 . 1 94 28 28 LEU N N 120.9 . 1 95 29 29 LEU H H 7.74 . 1 96 29 29 LEU C C 177.1 . 1 97 29 29 LEU CA C 56.2 . 1 98 29 29 LEU CB C 41.0 . 1 99 29 29 LEU N N 115.6 . 1 100 30 30 GLU H H 7.25 . 1 101 30 30 GLU C C 178.1 . 1 102 30 30 GLU CA C 56.5 . 1 103 30 30 GLU CB C 29.8 . 1 104 30 30 GLU N N 116.1 . 1 105 31 31 LEU H H 7.80 . 1 106 31 31 LEU C C 175.3 . 1 107 31 31 LEU CA C 54.6 . 1 108 31 31 LEU CB C 41.8 . 1 109 31 31 LEU N N 120.6 . 1 110 32 32 SER H H 8.49 . 1 111 32 32 SER CA C 56.7 . 1 112 32 32 SER CB C 62.9 . 1 113 32 32 SER N N 114.9 . 1 114 33 33 PRO C C 178.3 . 1 115 33 33 PRO CA C 66.0 . 1 116 33 33 PRO CB C 31.5 . 1 117 34 34 ALA H H 8.19 . 1 118 34 34 ALA C C 181.1 . 1 119 34 34 ALA CA C 55.0 . 1 120 34 34 ALA CB C 18.3 . 1 121 34 34 ALA N N 118.0 . 1 122 35 35 GLN H H 7.79 . 1 123 35 35 GLN C C 179.6 . 1 124 35 35 GLN CA C 58.5 . 1 125 35 35 GLN CB C 29.0 . 1 126 35 35 GLN N N 118.5 . 1 127 36 36 LEU H H 8.53 . 1 128 36 36 LEU C C 178.7 . 1 129 36 36 LEU CA C 58.1 . 1 130 36 36 LEU CB C 42.2 . 1 131 36 36 LEU N N 121.2 . 1 132 37 37 GLU H H 8.44 . 1 133 37 37 GLU C C 179.9 . 1 134 37 37 GLU CA C 59.3 . 1 135 37 37 GLU CB C 28.8 . 1 136 37 37 GLU N N 118.0 . 1 137 38 38 ASN H H 7.47 . 1 138 38 38 ASN C C 177.6 . 1 139 38 38 ASN CA C 56.2 . 1 140 38 38 ASN CB C 38.3 . 1 141 38 38 ASN N N 117.5 . 1 142 39 39 LEU H H 7.99 . 1 143 39 39 LEU C C 177.9 . 1 144 39 39 LEU CA C 57.4 . 1 145 39 39 LEU CB C 41.1 . 1 146 39 39 LEU N N 119.1 . 1 147 40 40 LEU H H 7.85 . 1 148 40 40 LEU C C 178.2 . 1 149 40 40 LEU CA C 56.2 . 1 150 40 40 LEU CB C 41.5 . 1 151 40 40 LEU N N 115.5 . 1 152 41 41 ALA H H 7.40 . 1 153 41 41 ALA C C 177.5 . 1 154 41 41 ALA CA C 52.5 . 1 155 41 41 ALA CB C 19.5 . 1 156 41 41 ALA N N 119.9 . 1 157 42 42 SER H H 7.46 . 1 158 42 42 SER CA C 55.4 . 1 159 42 42 SER CB C 63.3 . 1 160 42 42 SER N N 112.7 . 1 161 43 43 GLU CA C 59.2 . 1 162 43 43 GLU CB C 29.4 . 1 163 44 44 ASP H H 8.43 . 1 164 44 44 ASP C C 178.3 . 1 165 44 44 ASP CA C 57.2 . 1 166 44 44 ASP CB C 40.3 . 1 167 44 44 ASP N N 117.7 . 1 168 45 45 SER H H 7.79 . 1 169 45 45 SER C C 177.2 . 1 170 45 45 SER CA C 61.4 . 1 171 45 45 SER CB C 62.6 . 1 172 45 45 SER N N 115.8 . 1 173 46 46 LEU H H 8.29 . 1 174 46 46 LEU C C 177.7 . 1 175 46 46 LEU CA C 58.6 . 1 176 46 46 LEU CB C 39.7 . 1 177 46 46 LEU N N 123.6 . 1 178 47 47 ARG H H 8.70 . 1 179 47 47 ARG C C 179.3 . 1 180 47 47 ARG CA C 60.0 . 1 181 47 47 ARG CB C 29.6 . 1 182 47 47 ARG N N 119.3 . 1 183 48 48 ASP H H 7.81 . 1 184 48 48 ASP C C 177.8 . 1 185 48 48 ASP CA C 57.2 . 1 186 48 48 ASP CB C 40.0 . 1 187 48 48 ASP N N 118.8 . 1 188 49 49 GLN H H 7.93 . 1 189 49 49 GLN C C 179.3 . 1 190 49 49 GLN CA C 58.0 . 1 191 49 49 GLN CB C 27.6 . 1 192 49 49 GLN N N 118.4 . 1 193 50 50 VAL H H 8.83 . 1 194 50 50 VAL C C 176.9 . 1 195 50 50 VAL CA C 67.2 . 1 196 50 50 VAL CB C 31.3 . 1 197 50 50 VAL N N 122.0 . 1 198 51 51 ARG H H 7.94 . 1 199 51 51 ARG C C 179.8 . 1 200 51 51 ARG CA C 59.8 . 1 201 51 51 ARG CB C 29.4 . 1 202 51 51 ARG N N 120.3 . 1 203 52 52 TYR H H 8.09 . 1 204 52 52 TYR C C 178.9 . 1 205 52 52 TYR CA C 60.1 . 1 206 52 52 TYR CB C 37.4 . 1 207 52 52 TYR N N 119.9 . 1 208 53 53 ALA H H 8.39 . 1 209 53 53 ALA C C 179.8 . 1 210 53 53 ALA CA C 54.8 . 1 211 53 53 ALA CB C 18.2 . 1 212 53 53 ALA N N 123.4 . 1 213 54 54 MET H H 8.30 . 1 214 54 54 MET C C 178.2 . 1 215 54 54 MET CA C 56.5 . 1 216 54 54 MET CB C 31.5 . 1 217 54 54 MET N N 115.8 . 1 218 55 55 ALA H H 7.59 . 1 219 55 55 ALA C C 179.3 . 1 220 55 55 ALA CA C 53.9 . 1 221 55 55 ALA CB C 17.8 . 1 222 55 55 ALA N N 121.4 . 1 223 56 56 GLY H H 7.71 . 1 224 56 56 GLY C C 175.3 . 1 225 56 56 GLY CA C 45.6 . 1 226 56 56 GLY N N 122.7 . 1 227 57 57 ILE H H 7.69 . 1 228 57 57 ILE C C 176.4 . 1 229 57 57 ILE CA C 62.8 . 1 230 57 57 ILE CB C 38.5 . 1 231 57 57 ILE N N 121.1 . 1 232 58 58 ALA H H 8.02 . 1 233 58 58 ALA C C 177.4 . 1 234 58 58 ALA CA C 52.6 . 1 235 58 58 ALA CB C 18.6 . 1 236 58 58 ALA N N 124.2 . 1 237 59 59 PHE H H 7.87 . 1 238 59 59 PHE C C 175.5 . 1 239 59 59 PHE CA C 58.2 . 1 240 59 59 PHE CB C 39.5 . 1 241 59 59 PHE N N 118.9 . 1 242 60 60 HIS H H 8.10 . 1 243 60 60 HIS C C 174.3 . 1 244 60 60 HIS CA C 55.3 . 1 245 60 60 HIS CB C 29.9 . 1 246 60 60 HIS N N 120.4 . 1 247 61 61 GLY H H 7.58 . 1 248 61 61 GLY CA C 45.9 . 1 249 61 61 GLY N N 115.7 . 1 stop_ save_