################################### # 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 bmse000059 _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 bmse000059 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000059 1 3 '1D 13C' 1 $sample_1 bmse000059 1 4 '1D DEPT90' 1 $sample_1 bmse000059 1 5 '1D DEPT135' 1 $sample_1 bmse000059 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000059 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_3 bmse000059 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 C1 C 13 26.538 1 C1 bmse000059 1 2 1 1 1 C1 C 13 26.469 1 C1 bmse000059 1 3 1 1 1 C1 C 13 26.140 1 C1 bmse000059 1 4 1 1 1 C5 C 13 155.557 1 C2 bmse000059 1 5 1 1 1 C5 C 13 155.487 1 C2 bmse000059 1 6 1 1 1 C6 C 13 143.349 1 C3 bmse000059 1 7 1 1 1 C6 C 13 142.645 1 C3 bmse000059 1 8 1 1 1 C2 C 13 28.138 1 C4 bmse000059 1 9 1 1 1 C2 C 13 27.980 1 C4 bmse000059 1 10 1 1 1 C3 C 13 47.003 1 C5 bmse000059 1 11 1 1 1 C3 C 13 41.650 1 C5 bmse000059 1 12 1 1 1 C3 C 13 41.561 1 C5 bmse000059 1 13 1 1 1 C4 C 13 61.391 1 C6 bmse000059 1 14 1 1 1 C4 C 13 60.181 1 C6 bmse000059 1 15 1 1 1 C9 C 13 158.257 4 C7 bmse000059 1 16 1 1 1 C9 C 13 158.147 4 C7 bmse000059 1 17 1 1 1 C9 C 13 151.492 4 C7 bmse000059 1 18 1 1 1 C9 C 13 151.309 4 C7 bmse000059 1 19 1 1 1 C9 C 13 121.741 4 C7 bmse000059 1 20 1 1 1 C12 C 13 158.257 4 C8 bmse000059 1 21 1 1 1 C12 C 13 158.147 4 C8 bmse000059 1 22 1 1 1 C12 C 13 151.492 4 C8 bmse000059 1 23 1 1 1 C12 C 13 151.309 4 C8 bmse000059 1 24 1 1 1 C12 C 13 121.741 4 C8 bmse000059 1 25 1 1 1 C13 C 13 158.257 4 C9 bmse000059 1 26 1 1 1 C13 C 13 158.147 4 C9 bmse000059 1 27 1 1 1 C13 C 13 151.492 4 C9 bmse000059 1 28 1 1 1 C13 C 13 151.309 4 C9 bmse000059 1 29 1 1 1 C13 C 13 121.741 4 C9 bmse000059 1 30 1 1 1 C8 C 13 81.478 1 C10 bmse000059 1 31 1 1 1 C8 C 13 80.864 1 C10 bmse000059 1 32 1 1 1 C10 C 13 76.177 4 C11 bmse000059 1 33 1 1 1 C10 C 13 75.693 4 C11 bmse000059 1 34 1 1 1 C10 C 13 75.442 4 C11 bmse000059 1 35 1 1 1 C10 C 13 75.290 4 C11 bmse000059 1 36 1 1 1 C10 C 13 75.210 4 C11 bmse000059 1 37 1 1 1 C10 C 13 75.058 4 C11 bmse000059 1 38 1 1 1 C11 C 13 76.177 4 C12 bmse000059 1 39 1 1 1 C11 C 13 75.693 4 C12 bmse000059 1 40 1 1 1 C11 C 13 75.442 4 C12 bmse000059 1 41 1 1 1 C11 C 13 75.290 4 C12 bmse000059 1 42 1 1 1 C11 C 13 75.210 4 C12 bmse000059 1 43 1 1 1 C11 C 13 75.058 4 C12 bmse000059 1 44 1 1 1 C14 C 13 91.800 1 C13 bmse000059 1 45 1 1 1 C14 C 13 90.126 1 C13 bmse000059 1 46 1 1 1 C14 C 13 90.041 1 C13 bmse000059 1 47 1 1 1 C7 C 13 56.133 1 C14 bmse000059 1 48 1 1 1 C7 C 13 55.540 1 C14 bmse000059 1 49 1 1 1 C7 C 13 55.473 1 C14 bmse000059 1 50 1 1 1 C15 C 13 177.205 1 C15 bmse000059 1 51 1 1 1 C15 C 13 175.537 1 C15 bmse000059 1 52 1 1 1 H30 H 1 3.012 1 H28 bmse000059 1 53 1 1 1 H30 H 1 2.971 1 H28 bmse000059 1 54 1 1 1 H28 H 1 3.012 1 H29 bmse000059 1 55 1 1 1 H28 H 1 2.971 1 H29 bmse000059 1 56 1 1 1 H29 H 1 3.012 1 H30 bmse000059 1 57 1 1 1 H29 H 1 2.971 1 H30 bmse000059 1 58 1 1 1 H37 H 1 8.246 4 H31 bmse000059 1 59 1 1 1 H38 H 1 8.246 4 H32 bmse000059 1 60 1 1 1 H31 H 1 2.332 1 H33 bmse000059 1 61 1 1 1 H32 H 1 2.332 1 H34 bmse000059 1 62 1 1 1 H33 H 1 4.063 4 H35 bmse000059 1 63 1 1 1 H33 H 1 3.955 4 H35 bmse000059 1 64 1 1 1 H33 H 1 3.759 4 H35 bmse000059 1 65 1 1 1 H33 H 1 3.678 4 H35 bmse000059 1 66 1 1 1 H33 H 1 3.588 4 H35 bmse000059 1 67 1 1 1 H33 H 1 3.487 4 H35 bmse000059 1 68 1 1 1 H34 H 1 4.063 4 H36 bmse000059 1 69 1 1 1 H34 H 1 3.955 4 H36 bmse000059 1 70 1 1 1 H34 H 1 3.759 4 H36 bmse000059 1 71 1 1 1 H34 H 1 3.678 4 H36 bmse000059 1 72 1 1 1 H34 H 1 3.588 4 H36 bmse000059 1 73 1 1 1 H34 H 1 3.487 4 H36 bmse000059 1 74 1 1 1 H40 H 1 4.425 4 H39 bmse000059 1 75 1 1 1 H41 H 1 4.957 4 H40 bmse000059 1 76 1 1 1 H41 H 1 4.603 4 H40 bmse000059 1 77 1 1 1 H41 H 1 4.360 4 H40 bmse000059 1 78 1 1 1 H41 H 1 4.425 4 H40 bmse000059 1 79 1 1 1 H42 H 1 4.957 4 H41 bmse000059 1 80 1 1 1 H42 H 1 4.603 4 H41 bmse000059 1 81 1 1 1 H42 H 1 4.360 4 H41 bmse000059 1 82 1 1 1 H42 H 1 4.425 4 H41 bmse000059 1 83 1 1 1 H43 H 1 6.101 1 H42 bmse000059 1 84 1 1 1 H43 H 1 6.051 1 H42 bmse000059 1 85 1 1 1 H39 H 1 3.759 4 H43 bmse000059 1 86 1 1 1 H39 H 1 3.678 4 H43 bmse000059 1 87 1 1 1 H39 H 1 3.588 4 H43 bmse000059 1 88 1 1 1 H39 H 1 3.487 4 H43 bmse000059 1 stop_ save_