data_25501 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments for the folded/unfolded drkN SH3 protein at pH 7.2 ; _BMRB_accession_number 25501 _BMRB_flat_file_name bmr25501.str _Entry_type original _Submission_date 2015-02-23 _Accession_date 2015-02-23 _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 Lee 'Jung Ho' . . 2 Zhang Dongyu . . 3 Hughes Christopher . . 4 Okuno Yusuke . . 5 Sekhar Ashok . . 6 Cavagnero Silvia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 293 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2015-03-23 original author 'original release' stop_ _Original_release_date 2015-03-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Heterogeneous binding of the SH3 client protein to the DnaK molecular chaperone ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26195753 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee 'Jung Ho' . . 2 Zhang Dongyu . . 3 Hughes Christopher . . 4 Okuno Yusuke . . 5 Sekhar Ashok . . 6 Cavagnero Silvia . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 112 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4206 _Page_last 4215 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH2-SH3 adapter protein drk' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'drkN SH3, native' $drkN_SH3 'drkN SH3, unfolded' $drkN_SH3 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_drkN_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common drkN_SH3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; MEAIAKHDFSATADDELSFR KTQILKILNMEDDSNWYRAE LDGKEGLIPSNYIEMKNHD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 ALA 4 4 ILE 5 5 ALA 6 6 LYS 7 7 HIS 8 8 ASP 9 9 PHE 10 10 SER 11 11 ALA 12 12 THR 13 13 ALA 14 14 ASP 15 15 ASP 16 16 GLU 17 17 LEU 18 18 SER 19 19 PHE 20 20 ARG 21 21 LYS 22 22 THR 23 23 GLN 24 24 ILE 25 25 LEU 26 26 LYS 27 27 ILE 28 28 LEU 29 29 ASN 30 30 MET 31 31 GLU 32 32 ASP 33 33 ASP 34 34 SER 35 35 ASN 36 36 TRP 37 37 TYR 38 38 ARG 39 39 ALA 40 40 GLU 41 41 LEU 42 42 ASP 43 43 GLY 44 44 LYS 45 45 GLU 46 46 GLY 47 47 LEU 48 48 ILE 49 49 PRO 50 50 SER 51 51 ASN 52 52 TYR 53 53 ILE 54 54 GLU 55 55 MET 56 56 LYS 57 57 ASN 58 58 HIS 59 59 ASP 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 $drkN_SH3 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $drkN_SH3 'recombinant technology' . Escherichia coli . pET-17b 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 $drkN_SH3 0.3 mM '[U-99% 13C; U-99% 15N]' TRIS 50 mM 'natural abundance' MgCl2 5 mM 'natural abundance' KCl 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $drkN_SH3 0.3 mM '[U-99% 13C; U-99% 15N]' TRIS 50 mM 'natural abundance' MgCl2 5 mM 'natural abundance' KCl 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC 1' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_1_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH 1' _Sample_label $sample_1 save_ save_3D_HNCACB_1_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB 1' _Sample_label $sample_1 save_ save_3D_HNCO_1_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO 1' _Sample_label $sample_1 save_ save_3D_(HCA)CO(CA)NH_1_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH 1' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC 2' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_2_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH 2' _Sample_label $sample_2 save_ save_3D_HNCACB_2_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB 2' _Sample_label $sample_2 save_ save_3D_HNCO_2_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO 2' _Sample_label $sample_2 save_ save_3D_(HCA)CO(CA)NH_2_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH 2' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external 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_drkN_SH3_folded _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC 1' '3D CBCA(CO)NH 1' '3D HNCACB 1' '3D HNCO 1' '3D (HCA)CO(CA)NH 1' '2D 1H-15N HSQC 2' '3D CBCA(CO)NH 2' '3D HNCACB 2' '3D HNCO 2' '3D (HCA)CO(CA)NH 2' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_condition _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'drkN SH3, native' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 173.424 . 1 2 1 1 MET CA C 55.631 . 1 3 1 1 MET CB C 34.253 . 1 4 2 2 GLU H H 8.806 . 1 5 2 2 GLU C C 174.117 . 1 6 2 2 GLU CA C 55.321 . 1 7 2 2 GLU CB C 33.852 . 1 8 2 2 GLU N N 124.439 . 1 9 3 3 ALA H H 8.968 . 1 10 3 3 ALA C C 174.383 . 1 11 3 3 ALA CA C 50.393 . 1 12 3 3 ALA CB C 25.060 . 1 13 3 3 ALA N N 122.238 . 1 14 4 4 ILE H H 8.834 . 1 15 4 4 ILE C C 176.145 . 1 16 4 4 ILE CA C 59.241 . 1 17 4 4 ILE CB C 40.881 . 1 18 4 4 ILE N N 119.085 . 1 19 5 5 ALA H H 8.784 . 1 20 5 5 ALA C C 178.984 . 1 21 5 5 ALA CA C 52.929 . 1 22 5 5 ALA CB C 21.416 . 1 23 5 5 ALA N N 128.199 . 1 24 6 6 LYS H H 9.411 . 1 25 6 6 LYS C C 174.428 . 1 26 6 6 LYS CA C 56.522 . 1 27 6 6 LYS CB C 33.370 . 1 28 6 6 LYS N N 126.017 . 1 29 7 7 HIS H H 7.466 . 1 30 7 7 HIS C C 173.003 . 1 31 7 7 HIS CA C 53.688 . 1 32 7 7 HIS CB C 34.826 . 1 33 7 7 HIS N N 114.148 . 1 34 8 8 ASP H H 8.532 . 1 35 8 8 ASP C C 175.739 . 1 36 8 8 ASP CA C 54.970 . 1 37 8 8 ASP CB C 41.822 . 1 38 8 8 ASP N N 119.272 . 1 39 9 9 PHE H H 8.560 . 1 40 9 9 PHE C C 173.645 . 1 41 9 9 PHE CB C 42.816 . 1 42 9 9 PHE N N 121.342 . 1 43 10 10 SER H H 7.636 . 1 44 10 10 SER C C 171.614 . 1 45 10 10 SER CA C 55.742 . 1 46 10 10 SER CB C 63.459 . 1 47 10 10 SER N N 123.632 . 1 48 11 11 ALA H H 8.267 . 1 49 11 11 ALA C C 178.482 . 1 50 11 11 ALA CA C 52.918 . 1 51 11 11 ALA CB C 20.870 . 1 52 11 11 ALA N N 127.512 . 1 53 12 12 THR H H 9.101 . 1 54 12 12 THR C C 173.450 . 1 55 12 12 THR CA C 61.944 . 1 56 12 12 THR CB C 70.219 . 1 57 12 12 THR N N 113.731 . 1 58 13 13 ALA H H 7.539 . 1 59 13 13 ALA C C 178.259 . 1 60 13 13 ALA CA C 50.788 . 1 61 13 13 ALA CB C 22.354 . 1 62 13 13 ALA N N 124.066 . 1 63 14 14 ASP H H 8.604 . 1 64 14 14 ASP C C 176.100 . 1 65 14 14 ASP CA C 56.685 . 1 66 14 14 ASP CB C 40.510 . 1 67 14 14 ASP N N 119.082 . 1 68 15 15 ASP H H 8.250 . 1 69 15 15 ASP C C 176.165 . 1 70 15 15 ASP CA C 53.308 . 1 71 15 15 ASP CB C 40.106 . 1 72 15 15 ASP N N 114.675 . 1 73 16 16 GLU H H 7.415 . 1 74 16 16 GLU C C 175.207 . 1 75 16 16 GLU CA C 55.413 . 1 76 16 16 GLU CB C 33.301 . 1 77 16 16 GLU N N 119.371 . 1 78 17 17 LEU H H 8.546 . 1 79 17 17 LEU C C 174.398 . 1 80 17 17 LEU CA C 53.614 . 1 81 17 17 LEU CB C 45.416 . 1 82 17 17 LEU N N 124.678 . 1 83 18 18 SER H H 7.865 . 1 84 18 18 SER C C 173.799 . 1 85 18 18 SER CA C 58.899 . 1 86 18 18 SER CB C 64.590 . 1 87 18 18 SER N N 117.601 . 1 88 19 19 PHE H H 8.675 . 1 89 19 19 PHE CA C 56.910 . 1 90 19 19 PHE CB C 40.744 . 1 91 19 19 PHE N N 114.678 . 1 92 20 20 ARG H H 9.414 . 1 93 20 20 ARG C C 175.863 . 1 94 20 20 ARG CA C 53.221 . 1 95 20 20 ARG CB C 33.218 . 1 96 20 20 ARG N N 119.286 . 1 97 21 21 LYS H H 9.229 . 1 98 21 21 LYS C C 177.378 . 1 99 21 21 LYS CA C 58.174 . 1 100 21 21 LYS N N 120.445 . 1 101 22 22 THR H H 8.810 . 1 102 22 22 THR C C 173.446 . 1 103 22 22 THR CA C 66.488 . 1 104 22 22 THR CB C 69.331 . 1 105 22 22 THR N N 117.101 . 1 106 23 23 GLN H H 8.191 . 1 107 23 23 GLN C C 174.219 . 1 108 23 23 GLN N N 120.727 . 1 109 24 24 ILE H H 8.187 . 1 110 24 24 ILE C C 175.762 . 1 111 24 24 ILE CA C 59.734 . 1 112 24 24 ILE N N 120.495 . 1 113 25 25 LEU H H 9.087 . 1 114 25 25 LEU CA C 54.017 . 1 115 25 25 LEU CB C 44.742 . 1 116 25 25 LEU N N 127.996 . 1 117 26 26 LYS H H 8.236 . 1 118 26 26 LYS CA C 55.413 . 1 119 26 26 LYS CB C 33.279 . 1 120 26 26 LYS N N 121.979 . 1 121 27 27 ILE H H 8.549 . 1 122 27 27 ILE C C 175.685 . 1 123 27 27 ILE CA C 59.220 . 1 124 27 27 ILE CB C 35.551 . 1 125 27 27 ILE N N 124.704 . 1 126 28 28 LEU H H 9.230 . 1 127 28 28 LEU C C 177.367 . 1 128 28 28 LEU CA C 55.487 . 1 129 28 28 LEU CB C 42.739 . 1 130 28 28 LEU N N 128.564 . 1 131 29 29 ASN H H 7.639 . 1 132 29 29 ASN C C 173.555 . 1 133 29 29 ASN CA C 54.150 . 1 134 29 29 ASN CB C 41.359 . 1 135 29 29 ASN N N 114.092 . 1 136 30 30 MET H H 8.813 . 1 137 30 30 MET C C 174.746 . 1 138 30 30 MET CA C 55.084 . 1 139 30 30 MET CB C 33.202 . 1 140 30 30 MET N N 123.455 . 1 141 31 31 GLU H H 8.110 . 1 142 31 31 GLU C C 176.743 . 1 143 31 31 GLU CA C 56.490 . 1 144 31 31 GLU CB C 31.323 . 1 145 31 31 GLU N N 121.367 . 1 146 32 32 ASP H H 8.429 . 1 147 32 32 ASP C C 176.495 . 1 148 32 32 ASP CB C 40.869 . 1 149 32 32 ASP N N 121.302 . 1 150 33 33 ASP H H 8.253 . 1 151 33 33 ASP C C 175.442 . 1 152 33 33 ASP CA C 54.139 . 1 153 33 33 ASP CB C 42.152 . 1 154 33 33 ASP N N 118.919 . 1 155 34 34 SER H H 8.178 . 1 156 34 34 SER C C 174.946 . 1 157 34 34 SER CA C 59.225 . 1 158 34 34 SER CB C 64.154 . 1 159 34 34 SER N N 115.906 . 1 160 35 35 ASN H H 8.915 . 1 161 35 35 ASN C C 174.643 . 1 162 35 35 ASN CA C 54.092 . 1 163 35 35 ASN CB C 39.670 . 1 164 35 35 ASN N N 119.430 . 1 165 36 36 TRP H H 7.998 . 1 166 36 36 TRP C C 174.990 . 1 167 36 36 TRP CA C 56.057 . 1 168 36 36 TRP CB C 31.912 . 1 169 36 36 TRP N N 121.409 . 1 170 37 37 TYR H H 8.975 . 1 171 37 37 TYR C C 175.289 . 1 172 37 37 TYR CA C 52.976 . 1 173 37 37 TYR CB C 39.785 . 1 174 37 37 TYR N N 120.632 . 1 175 38 38 ARG H H 8.732 . 1 176 38 38 ARG CA C 56.442 . 1 177 38 38 ARG CB C 31.448 . 1 178 38 38 ARG N N 121.321 . 1 179 39 39 ALA H H 9.566 . 1 180 39 39 ALA C C 173.346 . 1 181 39 39 ALA CA C 50.846 . 1 182 39 39 ALA N N 131.356 . 1 183 40 40 GLU H H 8.944 . 1 184 40 40 GLU C C 174.862 . 1 185 40 40 GLU CA C 54.615 . 1 186 40 40 GLU CB C 34.137 . 1 187 40 40 GLU N N 118.410 . 1 188 41 41 LEU H H 8.927 . 1 189 41 41 LEU C C 175.914 . 1 190 41 41 LEU CA C 54.881 . 1 191 41 41 LEU CB C 45.890 . 1 192 41 41 LEU N N 125.878 . 1 193 42 42 ASP H H 9.649 . 1 194 42 42 ASP C C 175.740 . 1 195 42 42 ASP CA C 55.562 . 1 196 42 42 ASP CB C 39.959 . 1 197 42 42 ASP N N 129.624 . 1 198 43 43 GLY H H 9.162 . 1 199 43 43 GLY CA C 45.547 . 1 200 43 43 GLY N N 104.770 . 1 201 44 44 LYS H H 7.929 . 1 202 44 44 LYS CA C 54.919 . 1 203 44 44 LYS CB C 34.684 . 1 204 44 44 LYS N N 122.571 . 1 205 45 45 GLU H H 8.452 . 1 206 45 45 GLU C C 177.042 . 1 207 45 45 GLU CA C 53.774 . 1 208 45 45 GLU CB C 33.745 . 1 209 45 45 GLU N N 120.575 . 1 210 46 46 GLY H H 8.854 . 1 211 46 46 GLY CA C 45.642 . 1 212 46 46 GLY N N 107.995 . 1 213 47 47 LEU H H 9.254 . 1 214 47 47 LEU C C 177.683 . 1 215 47 47 LEU CA C 54.757 . 1 216 47 47 LEU CB C 44.600 . 1 217 47 47 LEU N N 120.589 . 1 218 48 48 ILE H H 9.398 . 1 219 48 48 ILE CA C 56.777 . 1 220 48 48 ILE CB C 41.062 . 1 221 48 48 ILE N N 112.583 . 1 222 49 49 PRO C C 178.866 . 1 223 49 49 PRO CA C 60.896 . 1 224 49 49 PRO CB C 30.185 . 1 225 50 50 SER H H 7.861 . 1 226 50 50 SER C C 175.164 . 1 227 50 50 SER CA C 60.427 . 1 228 50 50 SER CB C 62.392 . 1 229 50 50 SER N N 119.798 . 1 230 51 51 ASN H H 8.362 . 1 231 51 51 ASN C C 175.860 . 1 232 51 51 ASN CA C 53.684 . 1 233 51 51 ASN CB C 36.525 . 1 234 51 51 ASN N N 115.239 . 1 235 52 52 TYR H H 7.708 . 1 236 52 52 TYR C C 174.983 . 1 237 52 52 TYR CA C 58.521 . 1 238 52 52 TYR CB C 38.989 . 1 239 52 52 TYR N N 119.047 . 1 240 53 53 ILE H H 7.227 . 1 241 53 53 ILE C C 173.802 . 1 242 53 53 ILE CA C 58.547 . 1 243 53 53 ILE CB C 42.083 . 1 244 53 53 ILE N N 110.779 . 1 245 54 54 GLU H H 8.747 . 1 246 54 54 GLU C C 175.677 . 1 247 54 54 GLU CA C 54.243 . 1 248 54 54 GLU CB C 33.203 . 1 249 54 54 GLU N N 120.373 . 1 250 55 55 MET H H 8.989 . 1 251 55 55 MET C C 176.526 . 1 252 55 55 MET CA C 55.387 . 1 253 55 55 MET CB C 31.820 . 1 254 55 55 MET N N 125.248 . 1 255 56 56 LYS H H 8.667 . 1 256 56 56 LYS C C 175.892 . 1 257 56 56 LYS CA C 56.651 . 1 258 56 56 LYS CB C 33.009 . 1 259 56 56 LYS N N 123.964 . 1 260 57 57 ASN H H 8.514 . 1 261 57 57 ASN C C 174.442 . 1 262 57 57 ASN CA C 53.205 . 1 263 57 57 ASN CB C 39.360 . 1 264 57 57 ASN N N 121.075 . 1 265 58 58 HIS H H 8.220 . 1 266 58 58 HIS C C 173.729 . 1 267 58 58 HIS CA C 55.817 . 1 268 58 58 HIS CB C 30.535 . 1 269 58 58 HIS N N 119.003 . 1 270 59 59 ASP H H 8.207 . 1 271 59 59 ASP C C 175.008 . 1 272 59 59 ASP CA C 55.920 . 1 273 59 59 ASP CB C 42.152 . 1 274 59 59 ASP N N 127.026 . 1 stop_ save_ save_assigned_chem_shift_list_drkN_SH3_unfolded _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC 1' '3D CBCA(CO)NH 1' '3D HNCACB 1' '3D HNCO 1' '3D (HCA)CO(CA)NH 1' '2D 1H-15N HSQC 2' '3D CBCA(CO)NH 2' '3D HNCACB 2' '3D HNCO 2' '3D (HCA)CO(CA)NH 2' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_condition _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'drkN SH3, unfolded' _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 GLU C C 175.754 . 1 2 2 2 GLU CA C 56.394 . 1 3 2 2 GLU CB C 30.555 . 1 4 3 3 ALA H H 8.497 . 1 5 3 3 ALA C C 177.431 . 1 6 3 3 ALA CA C 52.500 . 1 7 3 3 ALA CB C 19.224 . 1 8 3 3 ALA N N 125.961 . 1 9 4 4 ILE H H 8.100 . 1 10 4 4 ILE C C 175.881 . 1 11 4 4 ILE CA C 60.920 . 1 12 4 4 ILE CB C 38.824 . 1 13 4 4 ILE N N 120.515 . 1 14 5 5 ALA H H 8.355 . 1 15 5 5 ALA C C 177.242 . 1 16 5 5 ALA CA C 52.552 . 1 17 5 5 ALA CB C 19.468 . 1 18 5 5 ALA N N 128.562 . 1 19 6 6 LYS H H 8.235 . 1 20 6 6 LYS C C 176.290 . 1 21 6 6 LYS CA C 56.011 . 1 22 6 6 LYS CB C 33.179 . 1 23 6 6 LYS N N 121.061 . 1 24 7 7 HIS H H 8.291 . 1 25 7 7 HIS C C 174.555 . 1 26 7 7 HIS CA C 55.873 . 1 27 7 7 HIS N N 120.696 . 1 28 8 8 ASP H H 8.204 . 1 29 8 8 ASP C C 175.886 . 1 30 8 8 ASP CA C 54.227 . 1 31 8 8 ASP CB C 41.206 . 1 32 8 8 ASP N N 121.730 . 1 33 9 9 PHE H H 8.271 . 1 34 9 9 PHE CA C 58.078 . 1 35 9 9 PHE CB C 39.291 . 1 36 9 9 PHE N N 121.316 . 1 37 10 10 SER H H 8.255 . 1 38 10 10 SER C C 174.210 . 1 39 10 10 SER CB C 63.843 . 1 40 10 10 SER N N 117.423 . 1 41 11 11 ALA H H 8.246 . 1 42 11 11 ALA C C 177.936 . 1 43 11 11 ALA CA C 52.692 . 1 44 11 11 ALA CB C 19.421 . 1 45 11 11 ALA N N 126.150 . 1 46 12 12 THR H H 8.114 . 1 47 12 12 THR C C 174.817 . 1 48 12 12 THR CA C 61.676 . 1 49 12 12 THR CB C 70.025 . 1 50 12 12 THR N N 112.841 . 1 51 13 13 ALA H H 8.309 . 1 52 13 13 ALA C C 177.758 . 1 53 13 13 ALA CA C 52.897 . 1 54 13 13 ALA CB C 19.278 . 1 55 13 13 ALA N N 126.171 . 1 56 14 14 ASP H H 8.271 . 1 57 14 14 ASP C C 176.555 . 1 58 14 14 ASP CA C 55.161 . 1 59 14 14 ASP CB C 41.266 . 1 60 14 14 ASP N N 119.468 . 1 61 15 15 ASP H H 8.222 . 1 62 15 15 ASP C C 176.946 . 1 63 15 15 ASP N N 120.508 . 1 64 16 16 GLU H H 8.343 . 1 65 16 16 GLU C C 177.477 . 1 66 16 16 GLU CA C 58.409 . 1 67 16 16 GLU CB C 29.932 . 1 68 16 16 GLU N N 121.082 . 1 69 17 17 LEU H H 8.127 . 1 70 17 17 LEU C C 178.438 . 1 71 17 17 LEU N N 120.920 . 1 72 18 18 SER H H 8.097 . 1 73 18 18 SER C C 175.350 . 1 74 18 18 SER CA C 59.886 . 1 75 18 18 SER CB C 63.440 . 1 76 18 18 SER N N 115.226 . 1 77 19 19 PHE H H 8.061 . 1 78 19 19 PHE CA C 58.803 . 1 79 19 19 PHE N N 121.665 . 1 80 20 20 ARG H H 8.097 . 1 81 20 20 ARG C C 177.013 . 1 82 20 20 ARG CA C 57.452 . 1 83 20 20 ARG CB C 30.315 . 1 84 20 20 ARG N N 121.001 . 1 85 21 21 LYS H H 8.128 . 1 86 21 21 LYS C C 177.363 . 1 87 21 21 LYS CA C 57.529 . 1 88 21 21 LYS N N 120.834 . 1 89 22 22 THR H H 7.996 . 1 90 22 22 THR C C 175.039 . 1 91 22 22 THR CA C 63.102 . 1 92 22 22 THR CB C 69.373 . 1 93 22 22 THR N N 113.993 . 1 94 23 23 GLN H H 8.157 . 1 95 23 23 GLN C C 176.381 . 1 96 23 23 GLN CA C 56.457 . 1 97 23 23 GLN CB C 29.534 . 1 98 23 23 GLN N N 122.194 . 1 99 24 24 ILE H H 8.045 . 1 100 24 24 ILE C C 176.336 . 1 101 24 24 ILE CA C 61.886 . 1 102 24 24 ILE CB C 38.469 . 1 103 24 24 ILE N N 121.604 . 1 104 25 25 LEU H H 8.139 . 1 105 25 25 LEU C C 177.346 . 1 106 25 25 LEU CA C 55.413 . 1 107 25 25 LEU CB C 42.286 . 1 108 25 25 LEU N N 124.843 . 1 109 26 26 LYS H H 8.091 . 1 110 26 26 LYS CB C 33.013 . 1 111 26 26 LYS N N 121.859 . 1 112 27 27 ILE H H 8.018 . 1 113 27 27 ILE CA C 61.463 . 1 114 27 27 ILE CB C 38.518 . 1 115 27 27 ILE N N 121.951 . 1 116 28 28 LEU H H 8.236 . 1 117 28 28 LEU C C 176.823 . 1 118 28 28 LEU CA C 55.359 . 1 119 28 28 LEU CB C 42.471 . 1 120 28 28 LEU N N 125.216 . 1 121 29 29 ASN H H 8.362 . 1 122 29 29 ASN C C 175.154 . 1 123 29 29 ASN CA C 53.306 . 1 124 29 29 ASN CB C 38.780 . 1 125 29 29 ASN N N 118.993 . 1 126 30 30 MET H H 8.339 . 1 127 30 30 MET C C 176.351 . 1 128 30 30 MET CA C 55.898 . 1 129 30 30 MET CB C 32.827 . 1 130 30 30 MET N N 120.693 . 1 131 31 31 GLU H H 8.415 . 1 132 31 31 GLU C C 176.276 . 1 133 31 31 GLU CA C 56.971 . 1 134 31 31 GLU CB C 30.122 . 1 135 31 31 GLU N N 120.721 . 1 136 32 32 ASP H H 8.185 . 1 137 32 32 ASP CA C 54.366 . 1 138 32 32 ASP CB C 41.405 . 1 139 32 32 ASP N N 120.608 . 1 140 33 33 ASP H H 8.241 . 1 141 33 33 ASP C C 176.953 . 1 142 33 33 ASP N N 121.495 . 1 143 34 34 SER H H 8.352 . 1 144 34 34 SER C C 174.945 . 1 145 34 34 SER CA C 59.589 . 1 146 34 34 SER CB C 63.767 . 1 147 34 34 SER N N 116.385 . 1 148 35 35 ASN H H 8.371 . 1 149 35 35 ASN C C 175.363 . 1 150 35 35 ASN CA C 53.783 . 1 151 35 35 ASN CB C 38.815 . 1 152 35 35 ASN N N 119.863 . 1 153 36 36 TRP H H 7.868 . 1 154 36 36 TRP C C 176.057 . 1 155 36 36 TRP CA C 57.718 . 1 156 36 36 TRP CB C 29.442 . 1 157 36 36 TRP N N 120.709 . 1 158 37 37 TYR H H 7.763 . 1 159 37 37 TYR C C 175.418 . 1 160 37 37 TYR CB C 38.408 . 1 161 37 37 TYR N N 120.839 . 1 162 38 38 ARG H H 7.811 . 1 163 38 38 ARG C C 175.773 . 1 164 38 38 ARG CA C 55.926 . 1 165 38 38 ARG CB C 30.838 . 1 166 38 38 ARG N N 122.810 . 1 167 39 39 ALA H H 8.136 . 1 168 39 39 ALA C C 178.120 . 1 169 39 39 ALA CA C 53.107 . 1 170 39 39 ALA CB C 19.112 . 1 171 39 39 ALA N N 125.053 . 1 172 40 40 GLU H H 8.418 . 1 173 40 40 GLU C C 176.770 . 1 174 40 40 GLU CA C 56.888 . 1 175 40 40 GLU CB C 29.857 . 1 176 40 40 GLU N N 119.129 . 1 177 41 41 LEU H H 8.080 . 1 178 41 41 LEU C C 177.359 . 1 179 41 41 LEU N N 121.886 . 1 180 42 42 ASP H H 8.242 . 1 181 42 42 ASP C C 176.944 . 1 182 42 42 ASP CA C 54.711 . 1 183 42 42 ASP N N 120.496 . 1 184 43 43 GLY H H 8.345 . 1 185 43 43 GLY CA C 45.547 . 1 186 43 43 GLY N N 109.310 . 1 187 44 44 LYS H H 8.133 . 1 188 44 44 LYS C C 176.996 . 1 189 44 44 LYS CA C 56.460 . 1 190 44 44 LYS CB C 32.886 . 1 191 44 44 LYS N N 120.498 . 1 192 45 45 GLU H H 8.540 . 1 193 45 45 GLU CB C 30.018 . 1 194 45 45 GLU N N 121.236 . 1 195 46 46 GLY H H 8.379 . 1 196 46 46 GLY CA C 45.312 . 1 197 46 46 GLY N N 109.483 . 1 198 47 47 LEU H H 7.979 . 1 199 47 47 LEU C C 177.020 . 1 200 47 47 LEU CA C 55.114 . 1 201 47 47 LEU CB C 42.484 . 1 202 47 47 LEU N N 121.356 . 1 203 48 48 ILE H H 8.162 . 1 204 48 48 ILE C C 174.635 . 1 205 48 48 ILE CA C 58.468 . 1 206 48 48 ILE N N 123.317 . 1 207 52 52 TYR C C 175.541 . 1 208 52 52 TYR CA C 58.529 . 1 209 52 52 TYR CB C 38.730 . 1 210 53 53 ILE H H 7.824 . 1 211 53 53 ILE C C 175.562 . 1 212 53 53 ILE CA C 60.941 . 1 213 53 53 ILE CB C 39.024 . 1 214 53 53 ILE N N 123.266 . 1 215 54 54 GLU H H 8.273 . 1 216 54 54 GLU C C 176.288 . 1 217 54 54 GLU CA C 56.661 . 1 218 54 54 GLU CB C 30.271 . 1 219 54 54 GLU N N 124.631 . 1 220 55 55 MET H H 8.316 . 1 221 55 55 MET C C 175.992 . 1 222 55 55 MET CA C 55.435 . 1 223 55 55 MET CB C 32.800 . 1 224 55 55 MET N N 122.599 . 1 225 56 56 LYS H H 8.300 . 1 226 56 56 LYS C C 176.039 . 1 227 56 56 LYS CA C 55.128 . 1 228 56 56 LYS N N 122.583 . 1 229 57 57 ASN H H 7.851 . 1 230 57 57 ASN CB C 40.826 . 1 231 57 57 ASN N N 120.848 . 1 232 58 58 HIS H H 8.191 . 1 233 58 58 HIS C C 173.713 . 1 234 58 58 HIS N N 118.978 . 1 235 59 59 ASP H H 8.207 . 1 236 59 59 ASP C C 175.008 . 1 237 59 59 ASP CA C 55.920 . 1 238 59 59 ASP CB C 42.152 . 1 239 59 59 ASP N N 127.026 . 1 stop_ save_