################################### # 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 19250 _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 $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 TOCSY' . . . 19250 1 2 '2D NOESY' . . . 19250 1 3 '2D COSY' . . . 19250 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 1 GLY H H 1 7.48 0.03 . 1 . . . A 1 GLY H1 . 19250 1 2 . 1 1 1 1 GLY HA2 H 1 3.96 0.02 . 2 . . . A 1 GLY HA2 . 19250 1 3 . 1 1 1 1 GLY HA3 H 1 4.00 0.02 . 2 . . . A 1 GLY HA3 . 19250 1 4 . 1 1 2 2 PRO HA H 1 4.44 0.04 . 1 . . . A 2 PRO HA . 19250 1 5 . 1 1 2 2 PRO HB2 H 1 2.09 0.02 . 2 . . . A 2 PRO HB2 . 19250 1 6 . 1 1 2 2 PRO HB3 H 1 2.23 0.03 . 2 . . . A 2 PRO HB3 . 19250 1 7 . 1 1 2 2 PRO HG2 H 1 1.91 0.04 . 2 . . . A 2 PRO HG2 . 19250 1 8 . 1 1 2 2 PRO HG3 H 1 1.97 0.05 . 2 . . . A 2 PRO HG3 . 19250 1 9 . 1 1 2 2 PRO HD2 H 1 3.70 0.03 . 1 . . . A 2 PRO HD2 . 19250 1 10 . 1 1 2 2 PRO HD3 H 1 3.70 0.03 . 1 . . . A 2 PRO HD3 . 19250 1 11 . 1 1 3 3 THR H H 1 7.82 0.02 . 1 . . . A 3 THR H . 19250 1 12 . 1 1 3 3 THR HA H 1 4.63 0.02 . 1 . . . A 3 THR HA . 19250 1 13 . 1 1 3 3 THR HB H 1 4.23 0.03 . 1 . . . A 3 THR HB . 19250 1 14 . 1 1 3 3 THR HG1 H 1 4.97 0.03 . 1 . . . A 3 THR HG1 . 19250 1 15 . 1 1 3 3 THR HG21 H 1 1.07 0.03 . 1 . . . A 3 THR HG21 . 19250 1 16 . 1 1 3 3 THR HG22 H 1 1.07 0.03 . 1 . . . A 3 THR HG22 . 19250 1 17 . 1 1 3 3 THR HG23 H 1 1.07 0.03 . 1 . . . A 3 THR HG23 . 19250 1 18 . 1 1 4 4 PRO HA H 1 4.44 0.04 . 1 . . . A 4 PRO HA . 19250 1 19 . 1 1 4 4 PRO HB2 H 1 2.09 0.05 . 1 . . . A 4 PRO HB2 . 19250 1 20 . 1 1 4 4 PRO HB3 H 1 2.09 0.05 . 1 . . . A 4 PRO HB3 . 19250 1 21 . 1 1 4 4 PRO HG2 H 1 1.87 0.03 . 2 . . . A 4 PRO HG2 . 19250 1 22 . 1 1 4 4 PRO HG3 H 1 1.97 0.04 . 2 . . . A 4 PRO HG3 . 19250 1 23 . 1 1 4 4 PRO HD2 H 1 3.79 0.04 . 1 . . . A 4 PRO HD2 . 19250 1 24 . 1 1 4 4 PRO HD3 H 1 3.79 0.04 . 1 . . . A 4 PRO HD3 . 19250 1 25 . 1 1 5 5 MET H H 1 7.93 0.03 . 1 . . . A 5 MET H . 19250 1 26 . 1 1 5 5 MET HA H 1 4.50 0.03 . 1 . . . A 5 MET HA . 19250 1 27 . 1 1 5 5 MET HB2 H 1 1.84 0.02 . 1 . . . A 5 MET HB2 . 19250 1 28 . 1 1 5 5 MET HB3 H 1 1.84 0.02 . 1 . . . A 5 MET HB3 . 19250 1 29 . 1 1 5 5 MET HG2 H 1 2.28 0.03 . 1 . . . A 5 MET HG2 . 19250 1 30 . 1 1 5 5 MET HG3 H 1 2.28 0.03 . 1 . . . A 5 MET HG3 . 19250 1 31 . 1 1 5 5 MET HE1 H 1 1.69 0.03 . 1 . . . A 5 MET HE1 . 19250 1 32 . 1 1 5 5 MET HE2 H 1 1.69 0.03 . 1 . . . A 5 MET HE2 . 19250 1 33 . 1 1 5 5 MET HE3 H 1 1.69 0.03 . 1 . . . A 5 MET HE3 . 19250 1 34 . 1 1 6 6 VAL H H 1 8.35 0.03 . 1 . . . A 6 VAL H . 19250 1 35 . 1 1 6 6 VAL HA H 1 4.13 0.03 . 1 . . . A 6 VAL HA . 19250 1 36 . 1 1 6 6 VAL HB H 1 1.95 0.04 . 1 . . . A 6 VAL HB . 19250 1 37 . 1 1 6 6 VAL HG11 H 1 0.93 0.04 . 1 . . . A 6 VAL HG11 . 19250 1 38 . 1 1 6 6 VAL HG12 H 1 0.93 0.04 . 1 . . . A 6 VAL HG12 . 19250 1 39 . 1 1 6 6 VAL HG13 H 1 0.93 0.04 . 1 . . . A 6 VAL HG13 . 19250 1 40 . 1 1 6 6 VAL HG21 H 1 0.93 0.04 . 1 . . . A 6 VAL HG21 . 19250 1 41 . 1 1 6 6 VAL HG22 H 1 0.93 0.04 . 1 . . . A 6 VAL HG22 . 19250 1 42 . 1 1 6 6 VAL HG23 H 1 0.93 0.04 . 1 . . . A 6 VAL HG23 . 19250 1 43 . 1 1 7 7 GLY H H 1 7.21 0.04 . 1 . . . A 7 GLY H . 19250 1 44 . 1 1 7 7 GLY HA2 H 1 3.59 0.02 . 2 . . . A 7 GLY HA2 . 19250 1 45 . 1 1 7 7 GLY HA3 H 1 3.70 0.02 . 2 . . . A 7 GLY HA3 . 19250 1 46 . 1 1 8 8 LEU HA H 1 4.46 0.04 . 1 . . . A 8 LEU HA . 19250 1 47 . 1 1 8 8 LEU HB2 H 1 1.33 0.03 . 2 . . . A 8 LEU HB2 . 19250 1 48 . 1 1 8 8 LEU HB3 H 1 1.56 0.05 . 2 . . . A 8 LEU HB3 . 19250 1 49 . 1 1 8 8 LEU HG H 1 1.43 0.03 . 1 . . . A 8 LEU HG . 19250 1 50 . 1 1 8 8 LEU HD11 H 1 0.84 0.04 . 1 . . . A 8 LEU HD11 . 19250 1 51 . 1 1 8 8 LEU HD12 H 1 0.84 0.04 . 1 . . . A 8 LEU HD12 . 19250 1 52 . 1 1 8 8 LEU HD13 H 1 0.84 0.04 . 1 . . . A 8 LEU HD13 . 19250 1 53 . 1 1 8 8 LEU HD21 H 1 0.84 0.04 . 1 . . . A 8 LEU HD21 . 19250 1 54 . 1 1 8 8 LEU HD22 H 1 0.84 0.04 . 1 . . . A 8 LEU HD22 . 19250 1 55 . 1 1 8 8 LEU HD23 H 1 0.84 0.04 . 1 . . . A 8 LEU HD23 . 19250 1 56 . 1 1 9 9 ASP H H 1 8.02 0.03 . 1 . . . A 9 ASP H . 19250 1 57 . 1 1 9 9 ASP HA H 1 4.45 0.05 . 1 . . . A 9 ASP HA . 19250 1 58 . 1 1 9 9 ASP HB2 H 1 3.16 0.04 . 2 . . . A 9 ASP HB2 . 19250 1 59 . 1 1 9 9 ASP HB3 H 1 2.74 0.04 . 2 . . . A 9 ASP HB3 . 19250 1 60 . 1 1 10 10 SER H H 1 7.33 0.03 . 1 . . . A 10 SER H . 19250 1 61 . 1 1 10 10 SER HA H 1 4.22 0.04 . 1 . . . A 10 SER HA . 19250 1 62 . 1 1 10 10 SER HB2 H 1 3.41 0.02 . 1 . . . A 10 SER HB2 . 19250 1 63 . 1 1 10 10 SER HB3 H 1 3.41 0.02 . 1 . . . A 10 SER HB3 . 19250 1 64 . 1 1 11 11 VAL H H 1 8.37 0.05 . 1 . . . A 11 VAL H . 19250 1 65 . 1 1 11 11 VAL HA H 1 4.03 0.04 . 1 . . . A 11 VAL HA . 19250 1 66 . 1 1 11 11 VAL HB H 1 2.05 0.05 . 1 . . . A 11 VAL HB . 19250 1 67 . 1 1 11 11 VAL HG11 H 1 0.92 0.04 . 1 . . . A 11 VAL HG11 . 19250 1 68 . 1 1 11 11 VAL HG12 H 1 0.92 0.04 . 1 . . . A 11 VAL HG12 . 19250 1 69 . 1 1 11 11 VAL HG13 H 1 0.92 0.04 . 1 . . . A 11 VAL HG13 . 19250 1 70 . 1 1 11 11 VAL HG21 H 1 0.92 0.04 . 1 . . . A 11 VAL HG21 . 19250 1 71 . 1 1 11 11 VAL HG22 H 1 0.92 0.04 . 1 . . . A 11 VAL HG22 . 19250 1 72 . 1 1 11 11 VAL HG23 H 1 0.92 0.04 . 1 . . . A 11 VAL HG23 . 19250 1 73 . 1 1 12 12 SER H H 1 7.37 0.03 . 1 . . . A 12 SER H . 19250 1 74 . 1 1 12 12 SER HA H 1 4.21 0.03 . 1 . . . A 12 SER HA . 19250 1 75 . 1 1 12 12 SER HB2 H 1 3.49 0.03 . 2 . . . A 12 SER HB2 . 19250 1 76 . 1 1 12 12 SER HB3 H 1 3.66 0.06 . 2 . . . A 12 SER HB3 . 19250 1 77 . 1 1 13 13 GLY H H 1 8.15 0.03 . 1 . . . A 13 GLY H . 19250 1 78 . 1 1 13 13 GLY HA2 H 1 3.79 0.06 . 2 . . . A 13 GLY HA2 . 19250 1 79 . 1 1 13 13 GLY HA3 H 1 4.13 0.03 . 2 . . . A 13 GLY HA3 . 19250 1 80 . 1 1 14 14 GLN HA H 1 4.34 0.04 . 1 . . . A 14 GLN HA . 19250 1 81 . 1 1 14 14 GLN HB2 H 1 1.57 0.03 . 2 . . . A 14 GLN HB2 . 19250 1 82 . 1 1 14 14 GLN HB3 H 1 1.69 0.05 . 2 . . . A 14 GLN HB3 . 19250 1 83 . 1 1 14 14 GLN HG2 H 1 2.23 0.04 . 1 . . . A 14 GLN HG2 . 19250 1 84 . 1 1 14 14 GLN HG3 H 1 2.23 0.04 . 1 . . . A 14 GLN HG3 . 19250 1 85 . 1 1 14 14 GLN HE21 H 1 6.95 0.04 . 2 . . . A 14 GLN HE21 . 19250 1 86 . 1 1 14 14 GLN HE22 H 1 6.51 0.03 . 2 . . . A 14 GLN HE22 . 19250 1 87 . 1 1 15 15 TYR H H 1 7.18 0.03 . 1 . . . A 15 TYR H . 19250 1 88 . 1 1 15 15 TYR HA H 1 4.89 0.04 . 1 . . . A 15 TYR HA . 19250 1 89 . 1 1 15 15 TYR HB2 H 1 1.92 0.04 . 2 . . . A 15 TYR HB2 . 19250 1 90 . 1 1 15 15 TYR HB3 H 1 1.99 0.03 . 2 . . . A 15 TYR HB3 . 19250 1 91 . 1 1 15 15 TYR HD1 H 1 6.77 0.02 . 3 . . . A 15 TYR HD1 . 19250 1 92 . 1 1 15 15 TYR HD2 H 1 6.77 0.02 . 3 . . . A 15 TYR HD2 . 19250 1 93 . 1 1 15 15 TYR HE1 H 1 6.77 0.02 . 3 . . . A 15 TYR HE1 . 19250 1 94 . 1 1 15 15 TYR HE2 H 1 6.77 0.02 . 3 . . . A 15 TYR HE2 . 19250 1 95 . 1 1 15 15 TYR HH H 1 8.92 0.06 . 1 . . . A 15 TYR HH . 19250 1 96 . 1 1 16 16 TRP H H 1 8.19 0.04 . 1 . . . A 16 TRP H . 19250 1 97 . 1 1 16 16 TRP HA H 1 4.44 0.03 . 1 . . . A 16 TRP HA . 19250 1 98 . 1 1 16 16 TRP HB2 H 1 2.93 0.04 . 2 . . . A 16 TRP HB2 . 19250 1 99 . 1 1 16 16 TRP HB3 H 1 3.46 0.03 . 2 . . . A 16 TRP HB3 . 19250 1 100 . 1 1 16 16 TRP HD1 H 1 7.31 0.02 . 1 . . . A 16 TRP HD1 . 19250 1 101 . 1 1 16 16 TRP HE3 H 1 7.81 0.03 . 1 . . . A 16 TRP HE3 . 19250 1 102 . 1 1 16 16 TRP HZ2 H 1 7.27 0.03 . 1 . . . A 16 TRP HZ2 . 19250 1 103 . 1 1 16 16 TRP HZ3 H 1 6.95 0.04 . 1 . . . A 16 TRP HZ3 . 19250 1 104 . 1 1 16 16 TRP HH2 H 1 7.02 0.04 . 1 . . . A 16 TRP HH2 . 19250 1 105 . 1 1 17 17 ASP H H 1 7.56 0.03 . 1 . . . A 17 ASP H . 19250 1 106 . 1 1 17 17 ASP HA H 1 4.50 0.02 . 1 . . . A 17 ASP HA . 19250 1 107 . 1 1 17 17 ASP HB2 H 1 2.72 0.05 . 2 . . . A 17 ASP HB2 . 19250 1 108 . 1 1 17 17 ASP HB3 H 1 2.82 0.05 . 2 . . . A 17 ASP HB3 . 19250 1 109 . 1 1 18 18 GLN H H 1 7.62 0.04 . 1 . . . A 18 GLN H . 19250 1 110 . 1 1 18 18 GLN HA H 1 3.95 0.03 . 1 . . . A 18 GLN HA . 19250 1 111 . 1 1 18 18 GLN HB2 H 1 1.72 0.03 . 2 . . . A 18 GLN HB2 . 19250 1 112 . 1 1 18 18 GLN HB3 H 1 1.77 0.04 . 2 . . . A 18 GLN HB3 . 19250 1 113 . 1 1 18 18 GLN HG2 H 1 2.04 0.04 . 1 . . . A 18 GLN HG2 . 19250 1 114 . 1 1 18 18 GLN HG3 H 1 2.04 0.04 . 1 . . . A 18 GLN HG3 . 19250 1 115 . 1 1 18 18 GLN HE21 H 1 7.36 0.04 . 2 . . . A 18 GLN HE21 . 19250 1 116 . 1 1 18 18 GLN HE22 H 1 7.00 0.04 . 2 . . . A 18 GLN HE22 . 19250 1 117 . 1 1 19 19 HIS H H 1 8.09 0.04 . 1 . . . A 19 HIS H . 19250 1 118 . 1 1 19 19 HIS HA H 1 4.54 0.03 . 1 . . . A 19 HIS HA . 19250 1 119 . 1 1 19 19 HIS HB2 H 1 3.00 0.06 . 1 . . . A 19 HIS HB2 . 19250 1 120 . 1 1 19 19 HIS HB3 H 1 3.00 0.06 . 1 . . . A 19 HIS HB3 . 19250 1 121 . 1 1 19 19 HIS HD1 H 1 10.80 0.03 . 1 . . . A 19 HIS HD1 . 19250 1 122 . 1 1 19 19 HIS HD2 H 1 7.02 0.02 . 1 . . . A 19 HIS HD2 . 19250 1 123 . 1 1 19 19 HIS HE1 H 1 7.32 0.05 . 1 . . . A 19 HIS HE1 . 19250 1 124 . 1 1 20 20 ALA H H 1 8.23 0.04 . 1 . . . A 20 ALA H . 19250 1 125 . 1 1 20 20 ALA HA H 1 4.48 0.04 . 1 . . . A 20 ALA HA . 19250 1 126 . 1 1 20 20 ALA HB1 H 1 1.23 0.04 . 1 . . . A 20 ALA HB1 . 19250 1 127 . 1 1 20 20 ALA HB2 H 1 1.23 0.04 . 1 . . . A 20 ALA HB2 . 19250 1 128 . 1 1 20 20 ALA HB3 H 1 1.23 0.04 . 1 . . . A 20 ALA HB3 . 19250 1 129 . 1 1 21 21 PRO HA H 1 4.35 0.02 . 1 . . . A 21 PRO HA . 19250 1 130 . 1 1 21 21 PRO HB2 H 1 2.03 0.03 . 1 . . . A 21 PRO HB2 . 19250 1 131 . 1 1 21 21 PRO HB3 H 1 2.03 0.03 . 1 . . . A 21 PRO HB3 . 19250 1 132 . 1 1 21 21 PRO HG2 H 1 1.87 0.04 . 1 . . . A 21 PRO HG2 . 19250 1 133 . 1 1 21 21 PRO HG3 H 1 1.87 0.04 . 1 . . . A 21 PRO HG3 . 19250 1 134 . 1 1 21 21 PRO HD2 H 1 3.56 0.05 . 1 . . . A 21 PRO HD2 . 19250 1 135 . 1 1 21 21 PRO HD3 H 1 3.56 0.05 . 1 . . . A 21 PRO HD3 . 19250 1 136 . 1 1 22 22 LEU H H 1 7.89 0.02 . 1 . . . A 22 LEU H . 19250 1 137 . 1 1 22 22 LEU HA H 1 4.25 0.02 . 1 . . . A 22 LEU HA . 19250 1 138 . 1 1 22 22 LEU HB2 H 1 1.46 0.05 . 1 . . . A 22 LEU HB2 . 19250 1 139 . 1 1 22 22 LEU HB3 H 1 1.46 0.05 . 1 . . . A 22 LEU HB3 . 19250 1 140 . 1 1 22 22 LEU HG H 1 1.62 0.03 . 1 . . . A 22 LEU HG . 19250 1 141 . 1 1 22 22 LEU HD11 H 1 0.85 0.03 . 1 . . . A 22 LEU HD11 . 19250 1 142 . 1 1 22 22 LEU HD12 H 1 0.85 0.03 . 1 . . . A 22 LEU HD12 . 19250 1 143 . 1 1 22 22 LEU HD13 H 1 0.85 0.03 . 1 . . . A 22 LEU HD13 . 19250 1 144 . 1 1 22 22 LEU HD21 H 1 0.85 0.03 . 1 . . . A 22 LEU HD21 . 19250 1 145 . 1 1 22 22 LEU HD22 H 1 0.85 0.03 . 1 . . . A 22 LEU HD22 . 19250 1 146 . 1 1 22 22 LEU HD23 H 1 0.85 0.03 . 1 . . . A 22 LEU HD23 . 19250 1 147 . 1 1 23 23 ALA H H 1 7.88 0.03 . 1 . . . A 23 ALA H . 19250 1 148 . 1 1 23 23 ALA HA H 1 4.26 0.02 . 1 . . . A 23 ALA HA . 19250 1 149 . 1 1 23 23 ALA HB1 H 1 1.21 0.03 . 1 . . . A 23 ALA HB1 . 19250 1 150 . 1 1 23 23 ALA HB2 H 1 1.21 0.03 . 1 . . . A 23 ALA HB2 . 19250 1 151 . 1 1 23 23 ALA HB3 H 1 1.21 0.03 . 1 . . . A 23 ALA HB3 . 19250 1 152 . 1 1 24 24 ASP H H 1 8.13 0.02 . 1 . . . A 24 ASP H . 19250 1 153 . 1 1 24 24 ASP HA H 1 4.52 0.02 . 1 . . . A 24 ASP HA . 19250 1 154 . 1 1 24 24 ASP HB2 H 1 2.60 0.03 . 2 . . . A 24 ASP HB2 . 19250 1 155 . 1 1 24 24 ASP HB3 H 1 2.67 0.02 . 2 . . . A 24 ASP HB3 . 19250 1 stop_ save_