################################### # 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 bmse000855 _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 _Assigned_chem_shift_list.Details 'The chemical shift assignments have been taken from BMRB entry bmse000015' 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 C6 C 13 98.643 1 C1 bmse000855 1 2 1 1 1 C6 C 13 94.826 1 C1 bmse000855 1 3 1 1 1 C5 C 13 78.690 4 C2 bmse000855 1 4 1 1 1 C5 C 13 78.474 4 C2 bmse000855 1 5 1 1 1 C5 C 13 76.854 4 C2 bmse000855 1 6 1 1 1 C5 C 13 75.480 4 C2 bmse000855 1 7 1 1 1 C5 C 13 74.202 4 C2 bmse000855 1 8 1 1 1 C5 C 13 74.166 4 C2 bmse000855 1 9 1 1 1 C5 C 13 72.352 4 C2 bmse000855 1 10 1 1 1 C5 C 13 72.309 4 C2 bmse000855 1 11 1 1 1 C4 C 13 78.690 4 C3 bmse000855 1 12 1 1 1 C4 C 13 78.474 4 C3 bmse000855 1 13 1 1 1 C4 C 13 76.854 4 C3 bmse000855 1 14 1 1 1 C4 C 13 75.480 4 C3 bmse000855 1 15 1 1 1 C4 C 13 74.202 4 C3 bmse000855 1 16 1 1 1 C4 C 13 74.166 4 C3 bmse000855 1 17 1 1 1 C4 C 13 72.352 4 C3 bmse000855 1 18 1 1 1 C4 C 13 72.309 4 C3 bmse000855 1 19 1 1 1 C3 C 13 78.690 4 C4 bmse000855 1 20 1 1 1 C3 C 13 78.474 4 C4 bmse000855 1 21 1 1 1 C3 C 13 76.854 4 C4 bmse000855 1 22 1 1 1 C3 C 13 75.480 4 C4 bmse000855 1 23 1 1 1 C3 C 13 74.202 4 C4 bmse000855 1 24 1 1 1 C3 C 13 74.166 4 C4 bmse000855 1 25 1 1 1 C3 C 13 72.352 4 C4 bmse000855 1 26 1 1 1 C3 C 13 72.309 4 C4 bmse000855 1 27 1 1 1 C2 C 13 78.690 4 C5 bmse000855 1 28 1 1 1 C2 C 13 78.474 4 C5 bmse000855 1 29 1 1 1 C2 C 13 76.854 4 C5 bmse000855 1 30 1 1 1 C2 C 13 75.480 4 C5 bmse000855 1 31 1 1 1 C2 C 13 74.202 4 C5 bmse000855 1 32 1 1 1 C2 C 13 74.166 4 C5 bmse000855 1 33 1 1 1 C2 C 13 72.352 4 C5 bmse000855 1 34 1 1 1 C2 C 13 72.309 4 C5 bmse000855 1 35 1 1 1 C1 C 13 63.454 1 C6 bmse000855 1 36 1 1 1 C1 C 13 63.284 1 C6 bmse000855 1 37 1 1 1 H19 H 1 5.222 1 H13 bmse000855 1 38 1 1 1 H19 H 1 4.636 1 H13 bmse000855 1 39 1 1 1 H18 H 1 3.887 4 H14 bmse000855 1 40 1 1 1 H18 H 1 3.828 4 H14 bmse000855 1 41 1 1 1 H18 H 1 3.726 4 H14 bmse000855 1 42 1 1 1 H18 H 1 3.517 4 H14 bmse000855 1 43 1 1 1 H18 H 1 3.459 4 H14 bmse000855 1 44 1 1 1 H18 H 1 3.401 4 H14 bmse000855 1 45 1 1 1 H18 H 1 3.232 4 H14 bmse000855 1 46 1 1 1 H17 H 1 3.887 4 H15 bmse000855 1 47 1 1 1 H17 H 1 3.828 4 H15 bmse000855 1 48 1 1 1 H17 H 1 3.726 4 H15 bmse000855 1 49 1 1 1 H17 H 1 3.517 4 H15 bmse000855 1 50 1 1 1 H17 H 1 3.459 4 H15 bmse000855 1 51 1 1 1 H17 H 1 3.401 4 H15 bmse000855 1 52 1 1 1 H17 H 1 3.232 4 H15 bmse000855 1 53 1 1 1 H16 H 1 3.887 4 H16 bmse000855 1 54 1 1 1 H16 H 1 3.828 4 H16 bmse000855 1 55 1 1 1 H16 H 1 3.726 4 H16 bmse000855 1 56 1 1 1 H16 H 1 3.517 4 H16 bmse000855 1 57 1 1 1 H16 H 1 3.459 4 H16 bmse000855 1 58 1 1 1 H16 H 1 3.401 4 H16 bmse000855 1 59 1 1 1 H16 H 1 3.232 4 H16 bmse000855 1 60 1 1 1 H15 H 1 3.887 4 H17 bmse000855 1 61 1 1 1 H15 H 1 3.828 4 H17 bmse000855 1 62 1 1 1 H15 H 1 3.726 4 H17 bmse000855 1 63 1 1 1 H15 H 1 3.517 4 H17 bmse000855 1 64 1 1 1 H15 H 1 3.459 4 H17 bmse000855 1 65 1 1 1 H15 H 1 3.401 4 H17 bmse000855 1 66 1 1 1 H15 H 1 3.232 4 H17 bmse000855 1 67 1 1 1 H13 H 1 3.887 4 H18 bmse000855 1 68 1 1 1 H13 H 1 3.828 4 H18 bmse000855 1 69 1 1 1 H13 H 1 3.726 4 H18 bmse000855 1 70 1 1 1 H13 H 1 3.517 4 H18 bmse000855 1 71 1 1 1 H13 H 1 3.459 4 H18 bmse000855 1 72 1 1 1 H13 H 1 3.401 4 H18 bmse000855 1 73 1 1 1 H13 H 1 3.232 4 H18 bmse000855 1 74 1 1 1 H14 H 1 3.887 4 H19 bmse000855 1 75 1 1 1 H14 H 1 3.828 4 H19 bmse000855 1 76 1 1 1 H14 H 1 3.726 4 H19 bmse000855 1 77 1 1 1 H14 H 1 3.517 4 H19 bmse000855 1 78 1 1 1 H14 H 1 3.459 4 H19 bmse000855 1 79 1 1 1 H14 H 1 3.401 4 H19 bmse000855 1 80 1 1 1 H14 H 1 3.232 4 H19 bmse000855 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 3 bmse000855 1 1 11 bmse000855 1 1 19 bmse000855 1 1 27 bmse000855 1 2 4 bmse000855 1 2 12 bmse000855 1 2 20 bmse000855 1 2 28 bmse000855 1 3 5 bmse000855 1 3 13 bmse000855 1 3 21 bmse000855 1 3 29 bmse000855 1 4 6 bmse000855 1 4 14 bmse000855 1 4 22 bmse000855 1 4 30 bmse000855 1 5 7 bmse000855 1 5 15 bmse000855 1 5 23 bmse000855 1 5 31 bmse000855 1 6 8 bmse000855 1 6 16 bmse000855 1 6 24 bmse000855 1 6 32 bmse000855 1 7 9 bmse000855 1 7 17 bmse000855 1 7 25 bmse000855 1 7 33 bmse000855 1 8 10 bmse000855 1 8 18 bmse000855 1 8 26 bmse000855 1 8 34 bmse000855 1 9 39 bmse000855 1 9 46 bmse000855 1 9 53 bmse000855 1 9 60 bmse000855 1 9 67 bmse000855 1 9 74 bmse000855 1 10 40 bmse000855 1 10 47 bmse000855 1 10 54 bmse000855 1 10 61 bmse000855 1 10 68 bmse000855 1 10 75 bmse000855 1 11 41 bmse000855 1 11 48 bmse000855 1 11 55 bmse000855 1 11 62 bmse000855 1 11 69 bmse000855 1 11 76 bmse000855 1 12 42 bmse000855 1 12 49 bmse000855 1 12 56 bmse000855 1 12 63 bmse000855 1 12 70 bmse000855 1 12 77 bmse000855 1 13 43 bmse000855 1 13 50 bmse000855 1 13 57 bmse000855 1 13 64 bmse000855 1 13 71 bmse000855 1 13 78 bmse000855 1 14 44 bmse000855 1 14 51 bmse000855 1 14 58 bmse000855 1 14 65 bmse000855 1 14 72 bmse000855 1 14 79 bmse000855 1 15 45 bmse000855 1 15 52 bmse000855 1 15 59 bmse000855 1 15 66 bmse000855 1 15 73 bmse000855 1 15 80 bmse000855 1 stop_ save_