################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000501 _Assigned_chem_shift_list.ID 1 _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 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000501 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000501 1 3 '1D 13C' 1 $sample_1 bmse000501 1 4 '1D DEPT90' 1 $sample_1 bmse000501 1 5 '1D DEPT135' 1 $sample_1 bmse000501 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000501 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000501 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000501 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000501 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C36 C 13 34.245 1 C3 bmse000501 1 2 1 1 1 C29 C 13 36.941 4 C4 bmse000501 1 3 1 1 1 C21 C 13 30.395 4 C5 bmse000501 1 4 1 1 1 C34 C 13 133.878 4 C6 bmse000501 1 5 1 1 1 C24 C 13 29.261 4 C7 bmse000501 1 6 1 1 1 C33 C 13 126.680 4 C8 bmse000501 1 7 1 1 1 C5 C 13 26.281 4 C9 bmse000501 1 8 1 1 1 C6 C 13 19.069 4 C10 bmse000501 1 9 1 1 1 C27 C 13 135.044 4 C11 bmse000501 1 10 1 1 1 C4 C 13 11.463 4 C12 bmse000501 1 11 1 1 1 C26 C 13 133.184 4 C13 bmse000501 1 12 1 1 1 C13 C 13 26.699 4 C14 bmse000501 1 13 1 1 1 C14 C 13 20.033 4 C15 bmse000501 1 14 1 1 1 C12 C 13 16.593 4 C16 bmse000501 1 15 1 1 1 C15 C 13 36.941 4 C17 bmse000501 1 16 1 1 1 C11 C 13 30.395 4 C18 bmse000501 1 17 1 1 1 C16 C 13 29.261 4 C19 bmse000501 1 18 1 1 1 C10 C 13 26.699 4 C20 bmse000501 1 19 1 1 1 C17 C 13 20.033 4 C21 bmse000501 1 20 1 1 1 C31 C 13 133.878 4 C22 bmse000501 1 21 1 1 1 C9 C 13 16.593 4 C23 bmse000501 1 22 1 1 1 C18 C 13 36.941 4 C24 bmse000501 1 23 1 1 1 C8 C 13 30.395 4 C25 bmse000501 1 24 1 1 1 C19 C 13 24.991 1 C26 bmse000501 1 25 1 1 1 C2 C 13 10.083 4 C27 bmse000501 1 26 1 1 1 C7 C 13 29.261 4 C28 bmse000501 1 27 1 1 1 C22 C 13 127.296 4 C29 bmse000501 1 28 1 1 1 C25 C 13 34.349 1 C30 bmse000501 1 29 1 1 1 C1 C 13 26.281 4 C31 bmse000501 1 30 1 1 1 C20 C 13 124.283 4 C32 bmse000501 1 31 1 1 1 C35 C 13 173.839 1 C33 bmse000501 1 32 1 1 1 C23 C 13 123.045 4 C34 bmse000501 1 33 1 1 1 C32 C 13 139.014 1 C35 bmse000501 1 34 1 1 1 C30 C 13 61.077 1 C36 bmse000501 1 35 1 1 1 C28 C 13 124.662 1 C37 bmse000501 1 36 1 1 1 C3 C 13 19.069 4 C38 bmse000501 1 37 1 1 1 H95 H 1 2.291 4 H39 bmse000501 1 38 1 1 1 H96 H 1 2.014 4 H40 bmse000501 1 39 1 1 1 H84 H 1 1.609 4 H41 bmse000501 1 40 1 1 1 H85 H 1 1.464 4 H42 bmse000501 1 41 1 1 1 H88 H 1 1.252 4 H43 bmse000501 1 42 1 1 1 H89 H 1 1.023 4 H44 bmse000501 1 43 1 1 1 H51 H 1 1.958 4 H45 bmse000501 1 44 1 1 1 H53 H 1 1.891 4 H46 bmse000501 1 45 1 1 1 H52 H 1 1.709 4 H47 bmse000501 1 46 1 1 1 H56 H 1 1.023 4 H48 bmse000501 1 47 1 1 1 H54 H 1 0.879 4 H49 bmse000501 1 48 1 1 1 H55 H 1 1.958 4 H50 bmse000501 1 49 1 1 1 H93 H 1 6.638 4 H51 bmse000501 1 50 1 1 1 H49 H 1 1.891 4 H52 bmse000501 1 51 1 1 1 H48 H 1 1.709 4 H53 bmse000501 1 52 1 1 1 H50 H 1 1.023 4 H54 bmse000501 1 53 1 1 1 H92 H 1 6.279 4 H55 bmse000501 1 54 1 1 1 H69 H 1 2.291 4 H56 bmse000501 1 55 1 1 1 H70 H 1 2.014 4 H57 bmse000501 1 56 1 1 1 H71 H 1 1.609 4 H58 bmse000501 1 57 1 1 1 H72 H 1 1.464 4 H59 bmse000501 1 58 1 1 1 H67 H 1 1.252 4 H60 bmse000501 1 59 1 1 1 H68 H 1 1.023 4 H61 bmse000501 1 60 1 1 1 H73 H 1 2.291 4 H62 bmse000501 1 61 1 1 1 H74 H 1 2.014 4 H63 bmse000501 1 62 1 1 1 H65 H 1 1.609 4 H64 bmse000501 1 63 1 1 1 H66 H 1 1.464 4 H65 bmse000501 1 64 1 1 1 H75 H 1 1.252 4 H66 bmse000501 1 65 1 1 1 H76 H 1 1.023 4 H67 bmse000501 1 66 1 1 1 H63 H 1 2.291 4 H68 bmse000501 1 67 1 1 1 H64 H 1 2.014 4 H69 bmse000501 1 68 1 1 1 H77 H 1 1.609 4 H70 bmse000501 1 69 1 1 1 H78 H 1 1.464 4 H71 bmse000501 1 70 1 1 1 H61 H 1 1.252 4 H72 bmse000501 1 71 1 1 1 H62 H 1 1.023 4 H73 bmse000501 1 72 1 1 1 H79 H 1 2.291 4 H74 bmse000501 1 73 1 1 1 H80 H 1 2.014 4 H75 bmse000501 1 74 1 1 1 H59 H 1 1.609 4 H76 bmse000501 1 75 1 1 1 H60 H 1 1.464 4 H77 bmse000501 1 76 1 1 1 H81 H 1 1.252 4 H78 bmse000501 1 77 1 1 1 H82 H 1 1.023 4 H79 bmse000501 1 78 1 1 1 H43 H 1 0.879 4 H80 bmse000501 1 79 1 1 1 H42 H 1 1.958 4 H81 bmse000501 1 80 1 1 1 H44 H 1 1.891 4 H82 bmse000501 1 81 1 1 1 H57 H 1 2.291 4 H83 bmse000501 1 82 1 1 1 H58 H 1 2.014 4 H84 bmse000501 1 83 1 1 1 H86 H 1 6.192 4 H85 bmse000501 1 84 1 1 1 H90 H 1 2.291 4 H86 bmse000501 1 85 1 1 1 H91 H 1 2.291 4 H87 bmse000501 1 86 1 1 1 H39 H 1 1.709 4 H88 bmse000501 1 87 1 1 1 H41 H 1 1.023 4 H89 bmse000501 1 88 1 1 1 H40 H 1 0.879 4 H90 bmse000501 1 89 1 1 1 H83 H 1 6.102 4 H91 bmse000501 1 90 1 1 1 H87 H 1 5.994 4 H92 bmse000501 1 91 1 1 1 H97 H 1 4.732 1 H93 bmse000501 1 92 1 1 1 H98 H 1 4.732 1 H94 bmse000501 1 93 1 1 1 H94 H 1 5.610 1 H95 bmse000501 1 94 1 1 1 H46 H 1 1.958 4 H96 bmse000501 1 95 1 1 1 H47 H 1 1.891 4 H97 bmse000501 1 96 1 1 1 H45 H 1 1.709 4 H98 bmse000501 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000501 1 1 3 bmse000501 1 1 5 bmse000501 1 1 12 bmse000501 1 1 13 bmse000501 1 1 14 bmse000501 1 1 15 bmse000501 1 1 16 bmse000501 1 1 17 bmse000501 1 1 18 bmse000501 1 1 19 bmse000501 1 1 21 bmse000501 1 1 22 bmse000501 1 1 23 bmse000501 1 1 26 bmse000501 1 2 4 bmse000501 1 2 6 bmse000501 1 2 20 bmse000501 1 3 7 bmse000501 1 3 8 bmse000501 1 3 10 bmse000501 1 3 25 bmse000501 1 3 29 bmse000501 1 3 36 bmse000501 1 4 9 bmse000501 1 4 11 bmse000501 1 4 27 bmse000501 1 4 30 bmse000501 1 4 32 bmse000501 1 5 37 bmse000501 1 5 38 bmse000501 1 5 39 bmse000501 1 5 40 bmse000501 1 5 41 bmse000501 1 5 42 bmse000501 1 5 54 bmse000501 1 5 55 bmse000501 1 5 56 bmse000501 1 5 57 bmse000501 1 5 58 bmse000501 1 5 59 bmse000501 1 5 60 bmse000501 1 5 61 bmse000501 1 5 62 bmse000501 1 5 63 bmse000501 1 5 64 bmse000501 1 5 65 bmse000501 1 5 66 bmse000501 1 5 67 bmse000501 1 5 68 bmse000501 1 5 69 bmse000501 1 5 70 bmse000501 1 5 71 bmse000501 1 5 72 bmse000501 1 5 73 bmse000501 1 5 74 bmse000501 1 5 75 bmse000501 1 5 76 bmse000501 1 5 77 bmse000501 1 5 81 bmse000501 1 5 82 bmse000501 1 6 43 bmse000501 1 6 44 bmse000501 1 6 45 bmse000501 1 6 46 bmse000501 1 6 47 bmse000501 1 6 48 bmse000501 1 6 50 bmse000501 1 6 51 bmse000501 1 6 52 bmse000501 1 6 78 bmse000501 1 6 79 bmse000501 1 6 80 bmse000501 1 6 86 bmse000501 1 6 87 bmse000501 1 6 88 bmse000501 1 6 94 bmse000501 1 6 95 bmse000501 1 6 96 bmse000501 1 7 49 bmse000501 1 7 53 bmse000501 1 7 83 bmse000501 1 7 89 bmse000501 1 7 90 bmse000501 1 stop_ save_