################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27970 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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-13C HMQC methyl' . . . 27970 1 2 '3D 1H-13C NOESY aliphatic (CCH)' . . . 27970 1 3 '3D 1H-13C NOESY aliphatic (HCH)' . . . 27970 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 $CCPN . . 27970 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 28 28 LEU HD21 H 1 0.989 0.020 . 1 . . . . . 28 Leu HD21 . 27970 1 2 . 1 . 1 28 28 LEU HD22 H 1 0.989 0.020 . 1 . . . . . 28 Leu HD22 . 27970 1 3 . 1 . 1 28 28 LEU HD23 H 1 0.989 0.020 . 1 . . . . . 28 Leu HD23 . 27970 1 4 . 1 . 1 28 28 LEU CD2 C 13 24.515 0.300 . 1 . . . . . 28 Leu CD2 . 27970 1 5 . 1 . 1 31 31 LEU HD21 H 1 1.027 0.020 . 1 . . . . . 31 Leu HD21 . 27970 1 6 . 1 . 1 31 31 LEU HD22 H 1 1.027 0.020 . 1 . . . . . 31 Leu HD22 . 27970 1 7 . 1 . 1 31 31 LEU HD23 H 1 1.027 0.020 . 1 . . . . . 31 Leu HD23 . 27970 1 8 . 1 . 1 31 31 LEU CD2 C 13 23.350 0.300 . 1 . . . . . 31 Leu CD2 . 27970 1 9 . 1 . 1 32 32 LEU HD21 H 1 1.010 0.020 . 1 . . . . . 32 Leu HD21 . 27970 1 10 . 1 . 1 32 32 LEU HD22 H 1 1.010 0.020 . 1 . . . . . 32 Leu HD22 . 27970 1 11 . 1 . 1 32 32 LEU HD23 H 1 1.010 0.020 . 1 . . . . . 32 Leu HD23 . 27970 1 12 . 1 . 1 32 32 LEU CD2 C 13 26.447 0.300 . 1 . . . . . 32 Leu CD2 . 27970 1 13 . 1 . 1 35 35 LEU HD21 H 1 0.659 0.020 . 1 . . . . . 35 Leu HD21 . 27970 1 14 . 1 . 1 35 35 LEU HD22 H 1 0.659 0.020 . 1 . . . . . 35 Leu HD22 . 27970 1 15 . 1 . 1 35 35 LEU HD23 H 1 0.659 0.020 . 1 . . . . . 35 Leu HD23 . 27970 1 16 . 1 . 1 35 35 LEU CD2 C 13 21.643 0.300 . 1 . . . . . 35 Leu CD2 . 27970 1 17 . 1 . 1 38 38 LEU HD21 H 1 0.785 0.020 . 1 . . . . . 38 Leu HD21 . 27970 1 18 . 1 . 1 38 38 LEU HD22 H 1 0.785 0.020 . 1 . . . . . 38 Leu HD22 . 27970 1 19 . 1 . 1 38 38 LEU HD23 H 1 0.785 0.020 . 1 . . . . . 38 Leu HD23 . 27970 1 20 . 1 . 1 38 38 LEU CD2 C 13 25.375 0.300 . 1 . . . . . 38 Leu CD2 . 27970 1 21 . 1 . 1 39 39 LEU HD21 H 1 0.768 0.020 . 1 . . . . . 39 Leu HD21 . 27970 1 22 . 1 . 1 39 39 LEU HD22 H 1 0.768 0.020 . 1 . . . . . 39 Leu HD22 . 27970 1 23 . 1 . 1 39 39 LEU HD23 H 1 0.768 0.020 . 1 . . . . . 39 Leu HD23 . 27970 1 24 . 1 . 1 39 39 LEU CD2 C 13 21.968 0.300 . 1 . . . . . 39 Leu CD2 . 27970 1 25 . 1 . 1 48 48 LEU HD21 H 1 0.840 0.020 . 1 . . . . . 48 Leu HD21 . 27970 1 26 . 1 . 1 48 48 LEU HD22 H 1 0.840 0.020 . 1 . . . . . 48 Leu HD22 . 27970 1 27 . 1 . 1 48 48 LEU HD23 H 1 0.840 0.020 . 1 . . . . . 48 Leu HD23 . 27970 1 28 . 1 . 1 48 48 LEU CD2 C 13 22.718 0.300 . 1 . . . . . 48 Leu CD2 . 27970 1 29 . 1 . 1 50 50 LEU HD21 H 1 0.989 0.020 . 1 . . . . . 50 Leu HD21 . 27970 1 30 . 1 . 1 50 50 LEU HD22 H 1 0.989 0.020 . 1 . . . . . 50 Leu HD22 . 27970 1 31 . 1 . 1 50 50 LEU HD23 H 1 0.989 0.020 . 1 . . . . . 50 Leu HD23 . 27970 1 32 . 1 . 1 50 50 LEU CD2 C 13 23.132 0.300 . 1 . . . . . 50 Leu CD2 . 27970 1 33 . 1 . 1 54 54 LEU HD21 H 1 0.909 0.020 . 1 . . . . . 54 Leu HD21 . 27970 1 34 . 1 . 1 54 54 LEU HD22 H 1 0.909 0.020 . 1 . . . . . 54 Leu HD22 . 27970 1 35 . 1 . 1 54 54 LEU HD23 H 1 0.909 0.020 . 1 . . . . . 54 Leu HD23 . 27970 1 36 . 1 . 1 54 54 LEU CD2 C 13 24.794 0.300 . 1 . . . . . 54 Leu CD2 . 27970 1 37 . 1 . 1 73 73 LEU HD21 H 1 0.831 0.020 . 1 . . . . . 73 Leu HD21 . 27970 1 38 . 1 . 1 73 73 LEU HD22 H 1 0.831 0.020 . 1 . . . . . 73 Leu HD22 . 27970 1 39 . 1 . 1 73 73 LEU HD23 H 1 0.831 0.020 . 1 . . . . . 73 Leu HD23 . 27970 1 40 . 1 . 1 73 73 LEU CD2 C 13 24.388 0.300 . 1 . . . . . 73 Leu CD2 . 27970 1 41 . 1 . 1 77 77 LEU HD21 H 1 0.830 0.020 . 1 . . . . . 77 Leu HD21 . 27970 1 42 . 1 . 1 77 77 LEU HD22 H 1 0.830 0.020 . 1 . . . . . 77 Leu HD22 . 27970 1 43 . 1 . 1 77 77 LEU HD23 H 1 0.830 0.020 . 1 . . . . . 77 Leu HD23 . 27970 1 44 . 1 . 1 77 77 LEU CD2 C 13 27.320 0.300 . 1 . . . . . 77 Leu CD2 . 27970 1 45 . 1 . 1 80 80 LEU HD21 H 1 0.375 0.020 . 1 . . . . . 80 Leu HD21 . 27970 1 46 . 1 . 1 80 80 LEU HD22 H 1 0.375 0.020 . 1 . . . . . 80 Leu HD22 . 27970 1 47 . 1 . 1 80 80 LEU HD23 H 1 0.375 0.020 . 1 . . . . . 80 Leu HD23 . 27970 1 48 . 1 . 1 80 80 LEU CD2 C 13 23.562 0.300 . 1 . . . . . 80 Leu CD2 . 27970 1 49 . 1 . 1 84 84 LEU HD21 H 1 0.942 0.020 . 1 . . . . . 84 Leu HD21 . 27970 1 50 . 1 . 1 84 84 LEU HD22 H 1 0.942 0.020 . 1 . . . . . 84 Leu HD22 . 27970 1 51 . 1 . 1 84 84 LEU HD23 H 1 0.942 0.020 . 1 . . . . . 84 Leu HD23 . 27970 1 52 . 1 . 1 84 84 LEU CD2 C 13 27.946 0.300 . 1 . . . . . 84 Leu CD2 . 27970 1 53 . 1 . 1 86 86 LEU HD21 H 1 0.871 0.020 . 1 . . . . . 86 Leu HD21 . 27970 1 54 . 1 . 1 86 86 LEU HD22 H 1 0.871 0.020 . 1 . . . . . 86 Leu HD22 . 27970 1 55 . 1 . 1 86 86 LEU HD23 H 1 0.871 0.020 . 1 . . . . . 86 Leu HD23 . 27970 1 56 . 1 . 1 86 86 LEU CD2 C 13 24.499 0.300 . 1 . . . . . 86 Leu CD2 . 27970 1 57 . 1 . 1 94 94 LEU HD21 H 1 0.876 0.020 . 1 . . . . . 94 Leu HD21 . 27970 1 58 . 1 . 1 94 94 LEU HD22 H 1 0.876 0.020 . 1 . . . . . 94 Leu HD22 . 27970 1 59 . 1 . 1 94 94 LEU HD23 H 1 0.876 0.020 . 1 . . . . . 94 Leu HD23 . 27970 1 60 . 1 . 1 94 94 LEU CD2 C 13 23.485 0.300 . 1 . . . . . 94 Leu CD2 . 27970 1 61 . 1 . 1 101 101 ILE HD11 H 1 0.758 0.020 . 1 . . . . . 101 Ile HD11 . 27970 1 62 . 1 . 1 101 101 ILE HD12 H 1 0.758 0.020 . 1 . . . . . 101 Ile HD12 . 27970 1 63 . 1 . 1 101 101 ILE HD13 H 1 0.758 0.020 . 1 . . . . . 101 Ile HD13 . 27970 1 64 . 1 . 1 101 101 ILE CD1 C 13 15.457 0.300 . 1 . . . . . 101 Ile CD1 . 27970 1 65 . 1 . 1 104 104 ILE HD11 H 1 0.661 0.020 . 1 . . . . . 104 Ile HD11 . 27970 1 66 . 1 . 1 104 104 ILE HD12 H 1 0.661 0.020 . 1 . . . . . 104 Ile HD12 . 27970 1 67 . 1 . 1 104 104 ILE HD13 H 1 0.661 0.020 . 1 . . . . . 104 Ile HD13 . 27970 1 68 . 1 . 1 104 104 ILE CD1 C 13 12.946 0.300 . 1 . . . . . 104 Ile CD1 . 27970 1 69 . 1 . 1 106 106 VAL HG21 H 1 1.103 0.020 . 1 . . . . . 106 Val HG21 . 27970 1 70 . 1 . 1 106 106 VAL HG22 H 1 1.103 0.020 . 1 . . . . . 106 Val HG22 . 27970 1 71 . 1 . 1 106 106 VAL HG23 H 1 1.103 0.020 . 1 . . . . . 106 Val HG23 . 27970 1 72 . 1 . 1 106 106 VAL CG2 C 13 22.390 0.300 . 1 . . . . . 106 Val CG2 . 27970 1 73 . 1 . 1 108 108 VAL HG21 H 1 0.957 0.020 . 1 . . . . . 108 Val HG21 . 27970 1 74 . 1 . 1 108 108 VAL HG22 H 1 0.957 0.020 . 1 . . . . . 108 Val HG22 . 27970 1 75 . 1 . 1 108 108 VAL HG23 H 1 0.957 0.020 . 1 . . . . . 108 Val HG23 . 27970 1 76 . 1 . 1 108 108 VAL CG2 C 13 24.819 0.300 . 1 . . . . . 108 Val CG2 . 27970 1 77 . 1 . 1 109 109 VAL HG21 H 1 1.055 0.020 . 1 . . . . . 109 Val HG21 . 27970 1 78 . 1 . 1 109 109 VAL HG22 H 1 1.055 0.020 . 1 . . . . . 109 Val HG22 . 27970 1 79 . 1 . 1 109 109 VAL HG23 H 1 1.055 0.020 . 1 . . . . . 109 Val HG23 . 27970 1 80 . 1 . 1 109 109 VAL CG2 C 13 23.687 0.300 . 1 . . . . . 109 Val CG2 . 27970 1 81 . 1 . 1 111 111 LEU HD21 H 1 1.174 0.020 . 1 . . . . . 111 Leu HD21 . 27970 1 82 . 1 . 1 111 111 LEU HD22 H 1 1.174 0.020 . 1 . . . . . 111 Leu HD22 . 27970 1 83 . 1 . 1 111 111 LEU HD23 H 1 1.174 0.020 . 1 . . . . . 111 Leu HD23 . 27970 1 84 . 1 . 1 111 111 LEU CD2 C 13 24.761 0.300 . 1 . . . . . 111 Leu CD2 . 27970 1 85 . 1 . 1 133 133 LEU HD21 H 1 0.239 0.020 . 1 . . . . . 133 Leu HD21 . 27970 1 86 . 1 . 1 133 133 LEU HD22 H 1 0.239 0.020 . 1 . . . . . 133 Leu HD22 . 27970 1 87 . 1 . 1 133 133 LEU HD23 H 1 0.239 0.020 . 1 . . . . . 133 Leu HD23 . 27970 1 88 . 1 . 1 133 133 LEU CD2 C 13 25.243 0.300 . 1 . . . . . 133 Leu CD2 . 27970 1 89 . 1 . 1 137 137 ILE HD11 H 1 0.796 0.020 . 1 . . . . . 137 Ile HD11 . 27970 1 90 . 1 . 1 137 137 ILE HD12 H 1 0.796 0.020 . 1 . . . . . 137 Ile HD12 . 27970 1 91 . 1 . 1 137 137 ILE HD13 H 1 0.796 0.020 . 1 . . . . . 137 Ile HD13 . 27970 1 92 . 1 . 1 137 137 ILE CD1 C 13 11.173 0.300 . 1 . . . . . 137 Ile CD1 . 27970 1 93 . 1 . 1 143 143 ILE HD11 H 1 0.342 0.020 . 1 . . . . . 143 Ile HD11 . 27970 1 94 . 1 . 1 143 143 ILE HD12 H 1 0.342 0.020 . 1 . . . . . 143 Ile HD12 . 27970 1 95 . 1 . 1 143 143 ILE HD13 H 1 0.342 0.020 . 1 . . . . . 143 Ile HD13 . 27970 1 96 . 1 . 1 143 143 ILE CD1 C 13 11.760 0.300 . 1 . . . . . 143 Ile CD1 . 27970 1 97 . 1 . 1 144 144 ILE HD11 H 1 0.808 0.020 . 1 . . . . . 144 Ile HD11 . 27970 1 98 . 1 . 1 144 144 ILE HD12 H 1 0.808 0.020 . 1 . . . . . 144 Ile HD12 . 27970 1 99 . 1 . 1 144 144 ILE HD13 H 1 0.808 0.020 . 1 . . . . . 144 Ile HD13 . 27970 1 100 . 1 . 1 144 144 ILE CD1 C 13 14.111 0.300 . 1 . . . . . 144 Ile CD1 . 27970 1 stop_ save_