data_26955 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fyn SH3 WT delta57 ; _BMRB_accession_number 26955 _BMRB_flat_file_name bmr26955.str _Entry_type original _Submission_date 2016-11-23 _Accession_date 2016-11-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone chemical shifts for the truncation (delta57) mutant of FynSH3 WT (wild type).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Libich David S. . 2 Tugarinov Vitali . . 3 Ghirlando Rodolfo . . 4 Clore 'G. Marius' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 1 assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 "13C chemical shifts" 180 "15N chemical shifts" 60 "residual dipolar couplings" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-24 update BMRB 'update entry citation' 2017-02-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26954 'Fyn SH3 V39V/N53P/V55L delta56' stop_ _Original_release_date 2016-11-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Confinement and Stabilization of Fyn SH3 Folding Intermediate Mimetics within the Cavity of the Chaperonin GroEL Demonstrated by Relaxation-Based NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28156097 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Libich David S. . 2 Tugarinov Vitali . . 3 Ghirlando Rodolfo . . 4 Clore 'G. Marius' . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 903 _Page_last 906 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WTd57 $WTd57 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_WTd57 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WTd57 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; GAMVQISTLFEALYDYEART EDDLSFHKGEKFQILNSSEG DWWEARSLTTGETGYIPSNY VA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 ALA 3 -3 MET 4 -2 VAL 5 -1 GLN 6 0 ILE 7 1 SER 8 2 THR 9 3 LEU 10 4 PHE 11 5 GLU 12 6 ALA 13 7 LEU 14 8 TYR 15 9 ASP 16 10 TYR 17 11 GLU 18 12 ALA 19 13 ARG 20 14 THR 21 15 GLU 22 16 ASP 23 17 ASP 24 18 LEU 25 19 SER 26 20 PHE 27 21 HIS 28 22 LYS 29 23 GLY 30 24 GLU 31 25 LYS 32 26 PHE 33 27 GLN 34 28 ILE 35 29 LEU 36 30 ASN 37 31 SER 38 32 SER 39 33 GLU 40 34 GLY 41 35 ASP 42 36 TRP 43 37 TRP 44 38 GLU 45 39 ALA 46 40 ARG 47 41 SER 48 42 LEU 49 43 THR 50 44 THR 51 45 GLY 52 46 GLU 53 47 THR 54 48 GLY 55 49 TYR 56 50 ILE 57 51 PRO 58 52 SER 59 53 ASN 60 54 TYR 61 55 VAL 62 56 ALA 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 $WTd57 chicken 9031 Eukaryota Metazoa Gallus gallus 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 $WTd57 'recombinant technology' . Escherichia coli DE3 pET21a 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 $WTd57 0.6 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' processing 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 pH 7.0 . pH pressure 1 . atm temperature 283 . 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_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' 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 WTd57 _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 -5 1 GLY C C 169.34 0.1 1 2 -5 1 GLY CA C 43.190 0.1 1 3 -4 2 ALA H H 8.630 0.01 1 4 -4 2 ALA C C 172.381 0.1 1 5 -4 2 ALA CA C 52.364 0.1 1 6 -4 2 ALA CB C 19.404 0.1 1 7 -4 2 ALA N N 123.609 0.1 1 8 -3 3 MET H H 8.560 0.01 1 9 -3 3 MET C C 173.918 0.1 1 10 -3 3 MET CA C 55.496 0.1 1 11 -3 3 MET CB C 32.843 0.1 1 12 -3 3 MET N N 120.793 0.1 1 13 -2 4 VAL H H 8.284 0.01 1 14 -2 4 VAL C C 174.275 0.1 1 15 -2 4 VAL CA C 62.263 0.1 1 16 -2 4 VAL CB C 32.835 0.1 1 17 -2 4 VAL N N 123.163 0.1 1 18 -1 5 GLN H H 8.579 0.01 1 19 -1 5 GLN C C 174.098 0.1 1 20 -1 5 GLN CA C 55.522 0.1 1 21 -1 5 GLN CB C 29.472 0.1 1 22 -1 5 GLN N N 125.270 0.1 1 23 0 6 ILE H H 8.422 0.01 1 24 0 6 ILE C C 173.688 0.1 1 25 0 6 ILE CA C 61.451 0.1 1 26 0 6 ILE CB C 38.716 0.1 1 27 0 6 ILE N N 123.570 0.1 1 28 1 7 SER H H 8.487 0.01 1 29 1 7 SER C C 175.543 0.1 1 30 1 7 SER CA C 58.383 0.1 1 31 1 7 SER CB C 63.779 0.1 1 32 1 7 SER N N 119.519 0.1 1 33 2 8 THR H H 8.063 0.01 1 34 2 8 THR C C 176.878 0.1 1 35 2 8 THR CA C 62.182 0.1 1 36 2 8 THR CB C 69.760 0.1 1 37 2 8 THR N N 117.052 0.1 1 38 3 9 LEU H H 8.169 0.01 1 39 3 9 LEU C C 173.490 0.1 1 40 3 9 LEU CA C 54.293 0.1 1 41 3 9 LEU CB C 43.345 0.1 1 42 3 9 LEU N N 125.005 0.1 1 43 4 10 PHE H H 8.793 0.01 1 44 4 10 PHE C C 175.991 0.1 1 45 4 10 PHE CA C 57.022 0.1 1 46 4 10 PHE CB C 43.462 0.1 1 47 4 10 PHE N N 122.657 0.1 1 48 5 11 GLU H H 9.493 0.01 1 49 5 11 GLU C C 174.109 0.1 1 50 5 11 GLU CA C 54.055 0.1 1 51 5 11 GLU CB C 34.001 0.1 1 52 5 11 GLU N N 121.432 0.1 1 53 6 12 ALA H H 9.343 0.01 1 54 6 12 ALA C C 181.724 0.1 1 55 6 12 ALA CA C 52.557 0.1 1 56 6 12 ALA CB C 21.110 0.1 1 57 6 12 ALA N N 125.478 0.1 1 58 7 13 LEU H H 9.595 0.01 1 59 7 13 LEU C C 174.801 0.1 1 60 7 13 LEU CA C 55.714 0.1 1 61 7 13 LEU CB C 43.189 0.1 1 62 7 13 LEU N N 126.668 0.1 1 63 8 14 TYR H H 7.117 0.01 1 64 8 14 TYR C C 176.311 0.1 1 65 8 14 TYR CA C 53.666 0.1 1 66 8 14 TYR CB C 42.749 0.1 1 67 8 14 TYR N N 111.950 0.1 1 68 9 15 ASP H H 8.384 0.01 1 69 9 15 ASP C C 174.455 0.1 1 70 9 15 ASP CA C 54.459 0.1 1 71 9 15 ASP CB C 42.126 0.1 1 72 9 15 ASP N N 117.512 0.1 1 73 10 16 TYR H H 8.399 0.01 1 74 10 16 TYR C C 176.630 0.1 1 75 10 16 TYR CA C 58.280 0.1 1 76 10 16 TYR CB C 42.291 0.1 1 77 10 16 TYR N N 120.596 0.1 1 78 11 17 GLU H H 7.345 0.01 1 79 11 17 GLU C C 176.903 0.1 1 80 11 17 GLU CA C 53.755 0.1 1 81 11 17 GLU CB C 30.843 0.1 1 82 11 17 GLU N N 128.302 0.1 1 83 12 18 ALA H H 8.243 0.01 1 84 12 18 ALA C C 171.330 0.1 1 85 12 18 ALA CA C 52.954 0.1 1 86 12 18 ALA CB C 19.970 0.1 1 87 12 18 ALA N N 126.107 0.1 1 88 13 19 ARG H H 9.935 0.01 1 89 13 19 ARG C C 173.103 0.1 1 90 13 19 ARG CA C 56.534 0.1 1 91 13 19 ARG CB C 32.491 0.1 1 92 13 19 ARG N N 122.077 0.1 1 93 14 20 THR H H 8.664 0.01 1 94 14 20 THR C C 175.114 0.1 1 95 14 20 THR CA C 59.523 0.1 1 96 14 20 THR CB C 71.707 0.1 1 97 14 20 THR N N 112.871 0.1 1 98 15 21 GLU H H 8.820 0.01 1 99 15 21 GLU C C 173.436 0.1 1 100 15 21 GLU CA C 57.958 0.1 1 101 15 21 GLU CB C 29.540 0.1 1 102 15 21 GLU N N 118.318 0.1 1 103 16 22 ASP H H 8.069 0.01 1 104 16 22 ASP C C 174.096 0.1 1 105 16 22 ASP CA C 54.462 0.1 1 106 16 22 ASP CB C 42.205 0.1 1 107 16 22 ASP N N 116.554 0.1 1 108 17 23 ASP H H 8.177 0.01 1 109 17 23 ASP C C 174.189 0.1 1 110 17 23 ASP CA C 52.762 0.1 1 111 17 23 ASP CB C 42.559 0.1 1 112 17 23 ASP N N 120.062 0.1 1 113 18 24 LEU H H 8.255 0.01 1 114 18 24 LEU C C 173.280 0.1 1 115 18 24 LEU CA C 54.096 0.1 1 116 18 24 LEU CB C 44.053 0.1 1 117 18 24 LEU N N 120.197 0.1 1 118 19 25 SER H H 8.097 0.01 1 119 19 25 SER C C 175.841 0.1 1 120 19 25 SER CA C 58.220 0.1 1 121 19 25 SER CB C 64.610 0.1 1 122 19 25 SER N N 114.285 0.1 1 123 20 26 PHE H H 8.843 0.01 1 124 20 26 PHE C C 176.012 0.1 1 125 20 26 PHE CA C 56.449 0.1 1 126 20 26 PHE CB C 41.137 0.1 1 127 20 26 PHE N N 116.329 0.1 1 128 21 27 HIS H H 8.697 0.01 1 129 21 27 HIS C C 176.005 0.1 1 130 21 27 HIS CA C 53.723 0.1 1 131 21 27 HIS CB C 32.053 0.1 1 132 21 27 HIS N N 116.493 0.1 1 133 22 28 LYS H H 9.267 0.01 1 134 22 28 LYS C C 172.823 0.1 1 135 22 28 LYS CA C 58.762 0.1 1 136 22 28 LYS CB C 32.827 0.1 1 137 22 28 LYS N N 121.813 0.1 1 138 23 29 GLY H H 9.051 0.01 1 139 23 29 GLY C C 175.953 0.1 1 140 23 29 GLY CA C 44.827 0.1 1 141 23 29 GLY N N 115.736 0.1 1 142 24 30 GLU H H 8.203 0.01 1 143 24 30 GLU C C 175.744 0.1 1 144 24 30 GLU CA C 58.362 0.1 1 145 24 30 GLU CB C 30.744 0.1 1 146 24 30 GLU N N 124.187 0.1 1 147 25 31 LYS H H 8.231 0.01 1 148 25 31 LYS C C 174.431 0.1 1 149 25 31 LYS CA C 54.445 0.1 1 150 25 31 LYS CB C 35.672 0.1 1 151 25 31 LYS N N 121.099 0.1 1 152 26 32 PHE H H 9.117 0.01 1 153 26 32 PHE C C 174.482 0.1 1 154 26 32 PHE CA C 56.941 0.1 1 155 26 32 PHE CB C 44.683 0.1 1 156 26 32 PHE N N 116.029 0.1 1 157 27 33 GLN H H 8.699 0.01 1 158 27 33 GLN C C 174.439 0.1 1 159 27 33 GLN CA C 54.181 0.1 1 160 27 33 GLN CB C 30.723 0.1 1 161 27 33 GLN N N 119.820 0.1 1 162 28 34 ILE H H 9.533 0.01 1 163 28 34 ILE C C 174.240 0.1 1 164 28 34 ILE CA C 59.445 0.1 1 165 28 34 ILE CB C 34.787 0.1 1 166 28 34 ILE N N 126.725 0.1 1 167 29 35 LEU H H 8.997 0.01 1 168 29 35 LEU C C 172.730 0.1 1 169 29 35 LEU CA C 55.523 0.1 1 170 29 35 LEU CB C 42.232 0.1 1 171 29 35 LEU N N 128.774 0.1 1 172 30 36 ASN H H 7.631 0.01 1 173 30 36 ASN C C 175.661 0.1 1 174 30 36 ASN CA C 53.685 0.1 1 175 30 36 ASN CB C 40.272 0.1 1 176 30 36 ASN N N 115.101 0.1 1 177 31 37 SER H H 8.897 0.01 1 178 31 37 SER C C 175.765 0.1 1 179 31 37 SER CA C 56.894 0.1 1 180 31 37 SER CB C 62.027 0.1 1 181 31 37 SER N N 121.502 0.1 1 182 32 38 SER H H 8.102 0.01 1 183 32 38 SER C C 175.078 0.1 1 184 32 38 SER CA C 60.549 0.1 1 185 32 38 SER CB C 63.930 0.1 1 186 32 38 SER N N 117.272 0.1 1 187 33 39 GLU H H 8.768 0.01 1 188 33 39 GLU C C 173.316 0.1 1 189 33 39 GLU CA C 55.989 0.1 1 190 33 39 GLU CB C 30.059 0.1 1 191 33 39 GLU N N 121.892 0.1 1 192 34 40 GLY H H 8.412 0.01 1 193 34 40 GLY C C 175.277 0.1 1 194 34 40 GLY CA C 46.147 0.1 1 195 34 40 GLY N N 108.085 0.1 1 196 35 41 ASP H H 8.617 0.01 1 197 35 41 ASP C C 174.196 0.1 1 198 35 41 ASP CA C 55.465 0.1 1 199 35 41 ASP CB C 40.992 0.1 1 200 35 41 ASP N N 118.876 0.1 1 201 36 42 TRP H H 7.678 0.01 1 202 36 42 TRP C C 175.076 0.1 1 203 36 42 TRP CA C 55.793 0.1 1 204 36 42 TRP CB C 31.558 0.1 1 205 36 42 TRP N N 120.793 0.1 1 206 37 43 TRP H H 9.235 0.01 1 207 37 43 TRP C C 174.846 0.1 1 208 37 43 TRP CA C 52.799 0.1 1 209 37 43 TRP CB C 32.068 0.1 1 210 37 43 TRP N N 124.229 0.1 1 211 38 44 GLU H H 8.763 0.01 1 212 38 44 GLU C C 174.738 0.1 1 213 38 44 GLU CA C 56.038 0.1 1 214 38 44 GLU CB C 30.895 0.1 1 215 38 44 GLU N N 124.096 0.1 1 216 39 45 ALA H H 9.438 0.01 1 217 39 45 ALA C C 176.743 0.1 1 218 39 45 ALA CA C 51.101 0.1 1 219 39 45 ALA CB C 25.981 0.1 1 220 39 45 ALA N N 131.868 0.1 1 221 40 46 ARG H H 8.995 0.01 1 222 40 46 ARG C C 173.256 0.1 1 223 40 46 ARG CA C 53.651 0.1 1 224 40 46 ARG CB C 34.131 0.1 1 225 40 46 ARG N N 118.884 0.1 1 226 41 47 SER H H 8.789 0.01 1 227 41 47 SER C C 172.281 0.1 1 228 41 47 SER CA C 57.532 0.1 1 229 41 47 SER CB C 63.315 0.1 1 230 41 47 SER N N 120.015 0.1 1 231 42 48 LEU H H 9.025 0.01 1 232 42 48 LEU C C 171.509 0.1 1 233 42 48 LEU CA C 56.591 0.1 1 234 42 48 LEU CB C 40.442 0.1 1 235 42 48 LEU N N 131.167 0.1 1 236 43 49 THR H H 8.470 0.01 1 237 43 49 THR C C 174.093 0.1 1 238 43 49 THR CA C 65.949 0.1 1 239 43 49 THR CB C 69.342 0.1 1 240 43 49 THR N N 116.645 0.1 1 241 44 50 THR H H 8.145 0.01 1 242 44 50 THR C C 173.346 0.1 1 243 44 50 THR CA C 61.848 0.1 1 244 44 50 THR CB C 71.029 0.1 1 245 44 50 THR N N 108.510 0.1 1 246 45 51 GLY H H 8.004 0.01 1 247 45 51 GLY C C 176.205 0.1 1 248 45 51 GLY CA C 45.719 0.1 1 249 45 51 GLY N N 111.371 0.1 1 250 46 52 GLU H H 8.109 0.01 1 251 46 52 GLU C C 174.974 0.1 1 252 46 52 GLU CA C 56.563 0.1 1 253 46 52 GLU CB C 31.186 0.1 1 254 46 52 GLU N N 121.057 0.1 1 255 47 53 THR H H 8.494 0.01 1 256 47 53 THR C C 175.479 0.1 1 257 47 53 THR CA C 60.077 0.1 1 258 47 53 THR CB C 71.169 0.1 1 259 47 53 THR N N 113.194 0.1 1 260 48 54 GLY H H 8.882 0.01 1 261 48 54 GLY C C 179.066 0.1 1 262 48 54 GLY CA C 45.357 0.1 1 263 48 54 GLY N N 111.532 0.1 1 264 49 55 TYR H H 8.692 0.01 1 265 49 55 TYR C C 173.962 0.1 1 266 49 55 TYR CA C 58.554 0.1 1 267 49 55 TYR CB C 40.044 0.1 1 268 49 55 TYR N N 118.896 0.1 1 269 50 56 ILE H H 9.267 0.01 1 270 50 56 ILE C C 177.927 0.1 1 271 50 56 ILE CA C 57.355 0.1 1 272 50 56 ILE CB C 39.957 0.1 1 273 50 56 ILE N N 112.501 0.1 1 274 51 57 PRO CA C 61.015 0.1 1 275 51 57 PRO CB C 29.999 0.1 1 276 52 58 SER H H 7.651 0.01 1 277 52 58 SER C C 175.655 0.1 1 278 52 58 SER CA C 60.016 0.1 1 279 52 58 SER CB C 60.643 0.1 1 280 52 58 SER N N 121.601 0.1 1 281 53 59 ASN H H 7.978 0.01 1 282 53 59 ASN C C 174.389 0.1 1 283 53 59 ASN CA C 53.149 0.1 1 284 53 59 ASN CB C 36.435 0.1 1 285 53 59 ASN N N 114.938 0.1 1 286 54 60 TYR H H 7.862 0.01 1 287 54 60 TYR C C 175.138 0.1 1 288 54 60 TYR CA C 58.649 0.1 1 289 54 60 TYR CB C 39.257 0.1 1 290 54 60 TYR N N 119.638 0.1 1 291 55 61 VAL H H 7.159 0.01 1 292 55 61 VAL C C 176.177 0.1 1 293 55 61 VAL CA C 58.331 0.1 1 294 55 61 VAL CB C 36.435 0.1 1 295 55 61 VAL N N 110.244 0.1 1 296 56 62 ALA H H 8.686 0.01 1 297 56 62 ALA C C 180.081 0.1 1 298 56 62 ALA CA C 54.075 0.1 1 299 56 62 ALA CB C 22.928 0.1 1 300 56 62 ALA N N 126.999 0.1 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . loop_ _Sample_label $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 7 SER N 7 SER H -1.5730 ? ? . . 0.1573 DNH 8 THR N 8 THR H 0.4410 ? ? . . 0.0441 DNH 9 LEU N 9 LEU H -1.7120 ? ? . . 0.1712 DNH 10 PHE N 10 PHE H -14.6090 ? ? . . 1.4609 DNH 11 GLU N 11 GLU H -14.1990 ? ? . . 1.4199 DNH 12 ALA N 12 ALA H -5.7360 ? ? . . 0.5736 DNH 13 LEU N 13 LEU H -4.3860 ? ? . . 0.4386 DNH 14 TYR N 14 TYR H -0.4120 ? ? . . 0.0412 DNH 15 ASP N 15 ASP H 4.7930 ? ? . . 0.4793 DNH 16 TYR N 16 TYR H 8.0620 ? ? . . 0.8062 DNH 17 GLU N 17 GLU H 4.0490 ? ? . . 0.4049 DNH 18 ALA N 18 ALA H 2.9010 ? ? . . 0.2901 DNH 19 ARG N 19 ARG H 0.5090 ? ? . . 0.0509 DNH 20 THR N 20 THR H 9.2620 ? ? . . 0.9262 DNH 21 GLU N 21 GLU H 1.1000 ? ? . . 0.1100 DNH 22 ASP N 22 ASP H 10.6380 ? ? . . 1.0638 DNH 23 ASP N 23 ASP H 11.3420 ? ? . . 1.1342 DNH 24 LEU N 24 LEU H -13.0390 ? ? . . 1.3039 DNH 25 SER N 25 SER H -4.5500 ? ? . . 0.4550 DNH 26 PHE N 26 PHE H 14.9990 ? ? . . 1.4999 DNH 27 HIS N 27 HIS H 17.5420 ? ? . . 1.7542 DNH 28 LYS N 28 LYS H 16.2310 ? ? . . 1.6231 DNH 29 GLY N 29 GLY H -8.6810 ? ? . . 0.8681 DNH 30 GLU N 30 GLU H 20.4810 ? ? . . 2.0481 DNH 31 LYS N 31 LYS H -8.3820 ? ? . . 0.8382 DNH 32 PHE N 32 PHE H -14.6530 ? ? . . 1.4653 DNH 33 GLN N 33 GLN H -11.0750 ? ? . . 1.1075 DNH 34 ILE N 34 ILE H -1.2910 ? ? . . 0.1291 DNH 35 LEU N 35 LEU H 13.7250 ? ? . . 1.3725 DNH 36 ASN N 36 ASN H 4.0910 ? ? . . 0.4091 DNH 37 SER N 37 SER H 12.0710 ? ? . . 1.2071 DNH 38 SER N 38 SER H -7.5120 ? ? . . 0.7512 DNH 39 GLU N 39 GLU H -6.0950 ? ? . . 0.6095 DNH 41 ASP N 41 ASP H 0.2430 ? ? . . 0.0243 DNH 42 TRP N 42 TRP H -4.4370 ? ? . . 0.4437 DNH 43 TRP N 43 TRP H -1.2100 ? ? . . 0.1210 DNH 44 GLU N 44 GLU H -2.3610 ? ? . . 0.2361 DNH 46 ARG N 46 ARG H -6.2550 ? ? . . 0.6255 DNH 47 SER N 47 SER H -9.1780 ? ? . . 0.9178 DNH 48 LEU N 48 LEU H -7.8180 ? ? . . 0.7818 DNH 49 THR N 49 THR H 5.0870 ? ? . . 0.5087 DNH 50 THR N 50 THR H -5.2060 ? ? . . 0.5206 DNH 51 GLY N 51 GLY H -14.1610 ? ? . . 1.4161 DNH 52 GLU N 52 GLU H -2.6160 ? ? . . 0.2616 DNH 53 THR N 53 THR H -12.8420 ? ? . . 1.2842 DNH 54 GLY N 54 GLY H -5.1640 ? ? . . 0.5164 DNH 55 TYR N 55 TYR H -0.7410 ? ? . . 0.0741 DNH 56 ILE N 56 ILE H 2.5530 ? ? . . 0.2553 DNH 58 SER N 58 SER H -2.0310 ? ? . . 0.2031 DNH 60 TYR N 60 TYR H -6.5170 ? ? . . 0.6517 DNH 61 VAL N 61 VAL H -6.4300 ? ? . . 0.6430 DNH 62 ALA N 62 ALA H -6.9910 ? ? . . 0.6991 stop_ save_