################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50859 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Tim9 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50859 1 2 '3D HNCO' . . . 50859 1 3 '3D HN(CA)CO' . . . 50859 1 4 '3D HNCA' . . . 50859 1 5 '3D HN(CO)CA' . . . 50859 1 6 '3D HN(COCA)CB' . . . 50859 1 7 '3D HNCACB' . . . 50859 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50859 1 2 $software_2 . . 50859 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ALA H H 1 8.386 . . . . . . . . 3 A HN . 50859 1 2 . 1 . 1 3 3 ALA C C 13 177.724 . . . . . . . . 3 A C . 50859 1 3 . 1 . 1 3 3 ALA CA C 13 52.237 . . . . . . . . 3 A CA . 50859 1 4 . 1 . 1 3 3 ALA CB C 13 18.355 . . . . . . . . 3 A CB . 50859 1 5 . 1 . 1 3 3 ALA N N 15 124.280 . . . . . . . . 3 A N . 50859 1 6 . 1 . 1 4 4 LEU H H 1 8.212 . . . . . . . . 4 L HN . 50859 1 7 . 1 . 1 4 4 LEU C C 13 177.397 . . . . . . . . 4 L C . 50859 1 8 . 1 . 1 4 4 LEU CA C 13 54.987 . . . . . . . . 4 L CA . 50859 1 9 . 1 . 1 4 4 LEU CB C 13 41.214 . . . . . . . . 4 L CB . 50859 1 10 . 1 . 1 4 4 LEU N N 15 120.472 . . . . . . . . 4 L N . 50859 1 11 . 1 . 1 5 5 ASN H H 1 8.360 . . . . . . . . 5 N HN . 50859 1 12 . 1 . 1 5 5 ASN C C 13 175.384 . . . . . . . . 5 N C . 50859 1 13 . 1 . 1 5 5 ASN CA C 13 52.850 . . . . . . . . 5 N CA . 50859 1 14 . 1 . 1 5 5 ASN N N 15 118.826 . . . . . . . . 5 N N . 50859 1 15 . 1 . 1 6 6 SER H H 1 8.225 . . . . . . . . 6 S HN . 50859 1 16 . 1 . 1 6 6 SER C C 13 175.231 . . . . . . . . 6 S C . 50859 1 17 . 1 . 1 6 6 SER CA C 13 58.692 . . . . . . . . 6 S CA . 50859 1 18 . 1 . 1 6 6 SER CB C 13 63.073 . . . . . . . . 6 S CB . 50859 1 19 . 1 . 1 6 6 SER N N 15 115.784 . . . . . . . . 6 S N . 50859 1 20 . 1 . 1 7 7 LYS H H 1 8.326 . . . . . . . . 7 K HN . 50859 1 21 . 1 . 1 7 7 LYS C C 13 177.494 . . . . . . . . 7 K C . 50859 1 22 . 1 . 1 7 7 LYS CA C 13 57.098 . . . . . . . . 7 K CA . 50859 1 23 . 1 . 1 7 7 LYS CB C 13 31.604 . . . . . . . . 7 K CB . 50859 1 24 . 1 . 1 7 7 LYS N N 15 122.859 . . . . . . . . 7 K N . 50859 1 25 . 1 . 1 8 8 GLU H H 1 8.356 . . . . . . . . 8 E HN . 50859 1 26 . 1 . 1 8 8 GLU C C 13 177.546 . . . . . . . . 8 E C . 50859 1 27 . 1 . 1 8 8 GLU CA C 13 57.327 . . . . . . . . 8 E CA . 50859 1 28 . 1 . 1 8 8 GLU CB C 13 28.976 . . . . . . . . 8 E CB . 50859 1 29 . 1 . 1 8 8 GLU N N 15 120.062 . . . . . . . . 8 E N . 50859 1 30 . 1 . 1 9 9 GLN H H 1 8.231 . . . . . . . . 9 Q HN . 50859 1 31 . 1 . 1 9 9 GLN C C 13 177.528 . . . . . . . . 9 Q C . 50859 1 32 . 1 . 1 9 9 GLN N N 15 120.100 . . . . . . . . 9 Q N . 50859 1 33 . 1 . 1 10 10 GLN H H 1 8.225 . . . . . . . . 10 Q HN . 50859 1 34 . 1 . 1 10 10 GLN C C 13 177.132 . . . . . . . . 10 Q C . 50859 1 35 . 1 . 1 10 10 GLN CA C 13 56.733 . . . . . . . . 10 Q CA . 50859 1 36 . 1 . 1 10 10 GLN CB C 13 28.455 . . . . . . . . 10 Q CB . 50859 1 37 . 1 . 1 10 10 GLN N N 15 120.027 . . . . . . . . 10 Q N . 50859 1 38 . 1 . 1 11 11 GLU H H 1 8.302 . . . . . . . . 11 E HN . 50859 1 39 . 1 . 1 11 11 GLU C C 13 177.359 . . . . . . . . 11 E C . 50859 1 40 . 1 . 1 11 11 GLU N N 15 120.615 . . . . . . . . 11 E N . 50859 1 41 . 1 . 1 12 12 PHE H H 1 8.150 . . . . . . . . 12 F HN . 50859 1 42 . 1 . 1 12 12 PHE C C 13 176.433 . . . . . . . . 12 F C . 50859 1 43 . 1 . 1 12 12 PHE CA C 13 58.545 . . . . . . . . 12 F CA . 50859 1 44 . 1 . 1 12 12 PHE N N 15 120.218 . . . . . . . . 12 F N . 50859 1 45 . 1 . 1 69 69 ARG H H 1 8.147 . . . . . . . . 69 R HN . 50859 1 46 . 1 . 1 69 69 ARG C C 13 176.587 . . . . . . . . 69 R C . 50859 1 47 . 1 . 1 69 69 ARG N N 15 120.554 . . . . . . . . 69 R N . 50859 1 48 . 1 . 1 70 70 VAL H H 1 7.964 . . . . . . . . 70 V HN . 50859 1 49 . 1 . 1 70 70 VAL C C 13 176.740 . . . . . . . . 70 V C . 50859 1 50 . 1 . 1 70 70 VAL CA C 13 62.350 . . . . . . . . 70 V CA . 50859 1 51 . 1 . 1 70 70 VAL CB C 13 31.731 . . . . . . . . 70 V CB . 50859 1 52 . 1 . 1 70 70 VAL N N 15 119.866 . . . . . . . . 70 V N . 50859 1 53 . 1 . 1 71 71 GLY H H 1 8.365 . . . . . . . . 71 G HN . 50859 1 54 . 1 . 1 71 71 GLY C C 13 174.258 . . . . . . . . 71 G C . 50859 1 55 . 1 . 1 71 71 GLY CA C 13 45.006 . . . . . . . . 71 G CA . 50859 1 56 . 1 . 1 71 71 GLY N N 15 111.213 . . . . . . . . 71 G N . 50859 1 57 . 1 . 1 72 72 GLN H H 1 8.107 . . . . . . . . 72 Q HN . 50859 1 58 . 1 . 1 72 72 GLN C C 13 176.088 . . . . . . . . 72 Q C . 50859 1 59 . 1 . 1 72 72 GLN CA C 13 55.845 . . . . . . . . 72 Q CA . 50859 1 60 . 1 . 1 72 72 GLN CB C 13 28.786 . . . . . . . . 72 Q CB . 50859 1 61 . 1 . 1 72 72 GLN N N 15 119.778 . . . . . . . . 72 Q N . 50859 1 62 . 1 . 1 73 73 ARG H H 1 8.250 . . . . . . . . 73 R HN . 50859 1 63 . 1 . 1 73 73 ARG C C 13 176.213 . . . . . . . . 73 R C . 50859 1 64 . 1 . 1 73 73 ARG N N 15 121.078 . . . . . . . . 73 R N . 50859 1 65 . 1 . 1 75 75 GLN H H 1 8.200 . . . . . . . . 75 Q HN . 50859 1 66 . 1 . 1 75 75 GLN C C 13 175.843 . . . . . . . . 75 Q C . 50859 1 67 . 1 . 1 75 75 GLN CA C 13 55.747 . . . . . . . . 75 Q CA . 50859 1 68 . 1 . 1 75 75 GLN N N 15 121.077 . . . . . . . . 75 Q N . 50859 1 69 . 1 . 1 76 76 GLU H H 1 8.351 . . . . . . . . 76 E HN . 50859 1 70 . 1 . 1 76 76 GLU C C 13 176.791 . . . . . . . . 76 E C . 50859 1 71 . 1 . 1 76 76 GLU CA C 13 56.482 . . . . . . . . 76 E CA . 50859 1 72 . 1 . 1 76 76 GLU CB C 13 29.143 . . . . . . . . 76 E CB . 50859 1 73 . 1 . 1 76 76 GLU N N 15 121.714 . . . . . . . . 76 E N . 50859 1 74 . 1 . 1 77 77 GLN H H 1 8.366 . . . . . . . . 77 Q HN . 50859 1 75 . 1 . 1 77 77 GLN C C 13 175.938 . . . . . . . . 77 Q C . 50859 1 76 . 1 . 1 77 77 GLN CA C 13 55.914 . . . . . . . . 77 Q CA . 50859 1 77 . 1 . 1 77 77 GLN CB C 13 28.587 . . . . . . . . 77 Q CB . 50859 1 78 . 1 . 1 77 77 GLN N N 15 120.616 . . . . . . . . 77 Q N . 50859 1 79 . 1 . 1 78 78 ASN H H 1 8.360 . . . . . . . . 78 N HN . 50859 1 80 . 1 . 1 78 78 ASN C C 13 175.256 . . . . . . . . 78 N C . 50859 1 81 . 1 . 1 78 78 ASN CA C 13 53.039 . . . . . . . . 78 N CA . 50859 1 82 . 1 . 1 78 78 ASN CB C 13 38.209 . . . . . . . . 78 N CB . 50859 1 83 . 1 . 1 78 78 ASN N N 15 119.237 . . . . . . . . 78 N N . 50859 1 84 . 1 . 1 79 79 ALA H H 1 8.201 . . . . . . . . 79 A HN . 50859 1 85 . 1 . 1 79 79 ALA C C 13 177.696 . . . . . . . . 79 A C . 50859 1 86 . 1 . 1 79 79 ALA CA C 13 52.689 . . . . . . . . 79 A CA . 50859 1 87 . 1 . 1 79 79 ALA CB C 13 18.115 . . . . . . . . 79 A CB . 50859 1 88 . 1 . 1 79 79 ALA N N 15 124.352 . . . . . . . . 79 A N . 50859 1 89 . 1 . 1 80 80 ALA H H 1 8.115 . . . . . . . . 80 A HN . 50859 1 90 . 1 . 1 80 80 ALA C C 13 177.912 . . . . . . . . 80 A C . 50859 1 91 . 1 . 1 80 80 ALA CA C 13 52.302 . . . . . . . . 80 A CA . 50859 1 92 . 1 . 1 80 80 ALA N N 15 121.914 . . . . . . . . 80 A N . 50859 1 93 . 1 . 1 81 81 LEU H H 1 7.949 . . . . . . . . 81 L HN . 50859 1 94 . 1 . 1 81 81 LEU C C 13 177.947 . . . . . . . . 81 L C . 50859 1 95 . 1 . 1 81 81 LEU CA C 13 54.976 . . . . . . . . 81 L CA . 50859 1 96 . 1 . 1 81 81 LEU CB C 13 41.265 . . . . . . . . 81 L CB . 50859 1 97 . 1 . 1 81 81 LEU N N 15 120.063 . . . . . . . . 81 L N . 50859 1 98 . 1 . 1 82 82 GLY H H 1 8.255 . . . . . . . . 82 G HN . 50859 1 99 . 1 . 1 82 82 GLY C C 13 174.297 . . . . . . . . 82 G C . 50859 1 100 . 1 . 1 82 82 GLY CA C 13 45.100 . . . . . . . . 82 G CA . 50859 1 101 . 1 . 1 82 82 GLY N N 15 108.675 . . . . . . . . 82 G N . 50859 1 102 . 1 . 1 83 83 GLN H H 1 8.168 . . . . . . . . 83 Q HN . 50859 1 103 . 1 . 1 83 83 GLN C C 13 176.509 . . . . . . . . 83 Q C . 50859 1 104 . 1 . 1 83 83 GLN CA C 13 55.484 . . . . . . . . 83 Q CA . 50859 1 105 . 1 . 1 83 83 GLN CB C 13 28.638 . . . . . . . . 83 Q CB . 50859 1 106 . 1 . 1 83 83 GLN N N 15 119.365 . . . . . . . . 83 Q N . 50859 1 107 . 1 . 1 84 84 GLY H H 1 8.408 . . . . . . . . 84 G HN . 50859 1 108 . 1 . 1 84 84 GLY C C 13 174.141 . . . . . . . . 84 G C . 50859 1 109 . 1 . 1 84 84 GLY CA C 13 45.03 . . . . . . . . 84 G CA . 50859 1 110 . 1 . 1 84 84 GLY N N 15 109.441 . . . . . . . . 84 G N . 50859 1 111 . 1 . 1 85 85 LEU H H 1 8.097 . . . . . . . . 85 L HN . 50859 1 112 . 1 . 1 85 85 LEU C C 13 177.943 . . . . . . . . 85 L C . 50859 1 113 . 1 . 1 85 85 LEU CA C 13 54.906 . . . . . . . . 85 L CA . 50859 1 114 . 1 . 1 85 85 LEU CB C 13 41.410 . . . . . . . . 85 L CB . 50859 1 115 . 1 . 1 85 85 LEU N N 15 121.054 . . . . . . . . 85 L N . 50859 1 116 . 1 . 1 86 86 GLY H H 1 8.421 . . . . . . . . 86 G HN . 50859 1 117 . 1 . 1 86 86 GLY C C 13 173.239 . . . . . . . . 86 G C . 50859 1 118 . 1 . 1 86 86 GLY CA C 13 45.075 . . . . . . . . 86 G CA . 50859 1 119 . 1 . 1 86 86 GLY N N 15 109.461 . . . . . . . . 86 G N . 50859 1 120 . 1 . 1 87 87 ARG H H 1 7.693 . . . . . . . . 87 R HN . 50859 1 121 . 1 . 1 87 87 ARG C C 13 180.926 . . . . . . . . 87 R C . 50859 1 122 . 1 . 1 87 87 ARG CA C 13 56.755 . . . . . . . . 87 R CA . 50859 1 123 . 1 . 1 87 87 ARG N N 15 125.078 . . . . . . . . 87 R N . 50859 1 stop_ save_