################################### # 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 bmse000664 _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 bmse000664 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000664 1 3 '1D 13C' 1 $sample_1 bmse000664 1 4 '1D DEPT90' 1 $sample_1 bmse000664 1 5 '1D DEPT135' 1 $sample_1 bmse000664 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000664 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000664 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000664 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 bmse000664 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 C32 C 13 84.019 4 C15 bmse000664 1 2 1 1 1 C21 C 13 80.270 4 C16 bmse000664 1 3 1 1 1 C35 C 13 74.984 4 C17 bmse000664 1 4 1 1 1 C29 C 13 78.924 4 C18 bmse000664 1 5 1 1 1 C16 C 13 39.375 4 C19 bmse000664 1 6 1 1 1 C22 C 13 77.206 4 C20 bmse000664 1 7 1 1 1 C18 C 13 75.425 4 C21 bmse000664 1 8 1 1 1 C34 C 13 103.539 1 C22 bmse000664 1 9 1 1 1 C26 C 13 96.984 1 C23 bmse000664 1 10 1 1 1 C36 C 13 74.863 4 C24 bmse000664 1 11 1 1 1 C5 C 13 49.709 4 C25 bmse000664 1 12 1 1 1 C28 C 13 71.830 4 C26 bmse000664 1 13 1 1 1 C24 C 13 69.735 4 C27 bmse000664 1 14 1 1 1 C17 C 13 35.721 4 C28 bmse000664 1 15 1 1 1 C8 C 13 44.551 4 C29 bmse000664 1 16 1 1 1 C31 C 13 68.899 4 C30 bmse000664 1 17 1 1 1 C20 C 13 66.298 4 C31 bmse000664 1 18 1 1 1 C37 C 13 73.570 4 C32 bmse000664 1 19 1 1 1 C15 C 13 26.925 4 C33 bmse000664 1 20 1 1 1 C30 C 13 66.210 4 C34 bmse000664 1 21 1 1 1 C23 C 13 45.591 4 C35 bmse000664 1 22 1 1 1 C27 C 13 176.161 4 C36 bmse000664 1 23 1 1 1 C19 C 13 84.019 4 C37 bmse000664 1 24 1 1 1 C25 C 13 80.270 4 C38 bmse000664 1 25 1 1 1 C33 C 13 176.161 4 C39 bmse000664 1 26 1 1 1 C6 C 13 40.875 4 C40 bmse000664 1 27 1 1 1 C2 C 13 40.855 4 C41 bmse000664 1 28 1 1 1 C9 C 13 40.250 4 C42 bmse000664 1 29 1 1 1 C4 C 13 21.908 4 C43 bmse000664 1 30 1 1 1 C10 C 13 21.538 4 C44 bmse000664 1 31 1 1 1 C14 C 13 22.073 4 C45 bmse000664 1 32 1 1 1 C7 C 13 19.213 4 C46 bmse000664 1 33 1 1 1 C3 C 13 18.742 4 C47 bmse000664 1 34 1 1 1 C11 C 13 17.026 4 C48 bmse000664 1 35 1 1 1 C12 C 13 16.286 4 C49 bmse000664 1 36 1 1 1 C1 C 13 12.486 4 C50 bmse000664 1 37 1 1 1 C13 C 13 11.153 4 C51 bmse000664 1 38 1 1 1 H112 H 1 5.093 4 H52 bmse000664 1 39 1 1 1 H102 H 1 4.123 4 H53 bmse000664 1 40 1 1 1 H109 H 1 3.963 4 H54 bmse000664 1 41 1 1 1 H95 H 1 2.428 4 H55 bmse000664 1 42 1 1 1 H96 H 1 1.696 4 H56 bmse000664 1 43 1 1 1 H103 H 1 3.899 4 H57 bmse000664 1 44 1 1 1 H99 H 1 3.392 4 H58 bmse000664 1 45 1 1 1 H113 H 1 4.565 1 H59 bmse000664 1 46 1 1 1 H107 H 1 4.874 1 H60 bmse000664 1 47 1 1 1 H65 H 1 3.344 4 H61 bmse000664 1 48 1 1 1 H64 H 1 2.761 4 H62 bmse000664 1 49 1 1 1 H66 H 1 2.311 4 H63 bmse000664 1 50 1 1 1 H108 H 1 2.565 4 H64 bmse000664 1 51 1 1 1 H105 H 1 2.890 4 H65 bmse000664 1 52 1 1 1 H97 H 1 3.141 4 H66 bmse000664 1 53 1 1 1 H98 H 1 3.021 4 H67 bmse000664 1 54 1 1 1 H73 H 1 2.290 4 H68 bmse000664 1 55 1 1 1 H75 H 1 2.062 4 H69 bmse000664 1 56 1 1 1 H74 H 1 1.447 4 H70 bmse000664 1 57 1 1 1 H111 H 1 3.141 4 H71 bmse000664 1 58 1 1 1 H101 H 1 3.021 4 H72 bmse000664 1 59 1 1 1 H93 H 1 1.597 4 H73 bmse000664 1 60 1 1 1 H94 H 1 2.428 4 H74 bmse000664 1 61 1 1 1 H110 H 1 1.597 4 H75 bmse000664 1 62 1 1 1 H104 H 1 1.917 4 H76 bmse000664 1 63 1 1 1 H100 H 1 1.189 4 H77 bmse000664 1 64 1 1 1 H106 H 1 5.093 4 H78 bmse000664 1 65 1 1 1 H67 H 1 0.822 4 H80 bmse000664 1 66 1 1 1 H69 H 1 1.917 4 H81 bmse000664 1 67 1 1 1 H68 H 1 1.189 4 H82 bmse000664 1 68 1 1 1 H57 H 1 3.344 4 H83 bmse000664 1 69 1 1 1 H55 H 1 2.761 4 H84 bmse000664 1 70 1 1 1 H56 H 1 2.311 4 H85 bmse000664 1 71 1 1 1 H77 H 1 2.290 4 H86 bmse000664 1 72 1 1 1 H78 H 1 2.062 4 H87 bmse000664 1 73 1 1 1 H76 H 1 1.447 4 H88 bmse000664 1 74 1 1 1 H61 H 1 0.822 4 H89 bmse000664 1 75 1 1 1 H63 H 1 1.917 4 H90 bmse000664 1 76 1 1 1 H62 H 1 1.189 4 H91 bmse000664 1 77 1 1 1 H79 H 1 3.344 4 H92 bmse000664 1 78 1 1 1 H80 H 1 2.761 4 H93 bmse000664 1 79 1 1 1 H81 H 1 2.311 4 H94 bmse000664 1 80 1 1 1 H91 H 1 1.696 4 H95 bmse000664 1 81 1 1 1 H92 H 1 3.141 4 H96 bmse000664 1 82 1 1 1 H70 H 1 2.290 4 H97 bmse000664 1 83 1 1 1 H71 H 1 2.062 4 H98 bmse000664 1 84 1 1 1 H72 H 1 1.447 4 H99 bmse000664 1 85 1 1 1 H58 H 1 0.822 4 H100 bmse000664 1 86 1 1 1 H59 H 1 1.917 4 H101 bmse000664 1 87 1 1 1 H60 H 1 1.189 4 H102 bmse000664 1 88 1 1 1 H83 H 1 3.344 4 H107 bmse000664 1 89 1 1 1 H84 H 1 2.761 4 H108 bmse000664 1 90 1 1 1 H82 H 1 2.311 4 H109 bmse000664 1 91 1 1 1 H87 H 1 2.290 4 H110 bmse000664 1 92 1 1 1 H86 H 1 2.062 4 H111 bmse000664 1 93 1 1 1 H85 H 1 1.447 4 H112 bmse000664 1 94 1 1 1 H52 H 1 0.822 4 H113 bmse000664 1 95 1 1 1 H53 H 1 1.917 4 H114 bmse000664 1 96 1 1 1 H54 H 1 1.189 4 H115 bmse000664 1 97 1 1 1 H89 H 1 3.344 4 H116 bmse000664 1 98 1 1 1 H88 H 1 2.761 4 H117 bmse000664 1 99 1 1 1 H90 H 1 2.311 4 H118 bmse000664 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 1 bmse000664 1 1 2 bmse000664 1 1 4 bmse000664 1 1 6 bmse000664 1 1 7 bmse000664 1 1 12 bmse000664 1 1 13 bmse000664 1 1 16 bmse000664 1 1 17 bmse000664 1 1 20 bmse000664 1 1 21 bmse000664 1 1 23 bmse000664 1 1 24 bmse000664 1 2 3 bmse000664 1 2 10 bmse000664 1 2 18 bmse000664 1 3 5 bmse000664 1 3 14 bmse000664 1 3 19 bmse000664 1 3 31 bmse000664 1 4 11 bmse000664 1 4 15 bmse000664 1 4 26 bmse000664 1 4 27 bmse000664 1 4 28 bmse000664 1 4 29 bmse000664 1 4 30 bmse000664 1 4 32 bmse000664 1 4 33 bmse000664 1 4 34 bmse000664 1 4 35 bmse000664 1 4 36 bmse000664 1 4 37 bmse000664 1 5 38 bmse000664 1 5 39 bmse000664 1 5 40 bmse000664 1 5 43 bmse000664 1 5 44 bmse000664 1 5 50 bmse000664 1 5 51 bmse000664 1 5 57 bmse000664 1 5 58 bmse000664 1 5 61 bmse000664 1 5 62 bmse000664 1 5 63 bmse000664 1 5 64 bmse000664 1 6 41 bmse000664 1 6 42 bmse000664 1 6 52 bmse000664 1 6 53 bmse000664 1 6 59 bmse000664 1 6 60 bmse000664 1 6 80 bmse000664 1 6 81 bmse000664 1 7 47 bmse000664 1 7 48 bmse000664 1 7 49 bmse000664 1 7 54 bmse000664 1 7 55 bmse000664 1 7 56 bmse000664 1 7 65 bmse000664 1 7 66 bmse000664 1 7 67 bmse000664 1 7 68 bmse000664 1 7 69 bmse000664 1 7 70 bmse000664 1 7 71 bmse000664 1 7 72 bmse000664 1 7 73 bmse000664 1 7 74 bmse000664 1 7 75 bmse000664 1 7 76 bmse000664 1 7 77 bmse000664 1 7 78 bmse000664 1 7 79 bmse000664 1 7 82 bmse000664 1 7 83 bmse000664 1 7 84 bmse000664 1 7 85 bmse000664 1 7 86 bmse000664 1 7 87 bmse000664 1 7 88 bmse000664 1 7 89 bmse000664 1 7 90 bmse000664 1 7 91 bmse000664 1 7 92 bmse000664 1 7 93 bmse000664 1 7 94 bmse000664 1 7 95 bmse000664 1 7 96 bmse000664 1 7 97 bmse000664 1 7 98 bmse000664 1 7 99 bmse000664 1 stop_ save_