################################### # 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_ar1446_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ar1446_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19102 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ar1446_sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $methanol _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 DQF-COSY' . . . 19102 1 2 '2D 1H-1H TOCSY' . . . 19102 1 3 '2D 1H-1H NOESY' . . . 19102 1 4 '2D 1H-13C HSQC' . . . 19102 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 CYS HA H 1 4.16 0.01 . 1 . . . A 1 CYS HA . 19102 1 2 . 1 1 1 1 CYS HB2 H 1 3.13 0.01 . 2 . . . A 1 CYS HB2 . 19102 1 3 . 1 1 1 1 CYS HB3 H 1 2.98 0.01 . 2 . . . A 1 CYS HB3 . 19102 1 4 . 1 1 1 1 CYS CA C 13 52.48 0.02 . 1 . . . A 1 CYS CA . 19102 1 5 . 1 1 1 1 CYS CB C 13 40.25 0.02 . 1 . . . A 1 CYS CB . 19102 1 6 . 1 1 2 2 CYS H H 1 8.81 0.01 . 1 . . . A 2 CYS H . 19102 1 7 . 1 1 2 2 CYS HA H 1 4.73 0.01 . 1 . . . A 2 CYS HA . 19102 1 8 . 1 1 2 2 CYS HB2 H 1 3.47 0.01 . 2 . . . A 2 CYS HB2 . 19102 1 9 . 1 1 2 2 CYS HB3 H 1 3.35 0.01 . 2 . . . A 2 CYS HB3 . 19102 1 10 . 1 1 2 2 CYS CA C 13 56.43 0.02 . 1 . . . A 2 CYS CA . 19102 1 11 . 1 1 2 2 CYS CB C 13 45.09 0.02 . 1 . . . A 2 CYS CB . 19102 1 12 . 1 1 3 3 ARG H H 1 8.93 0.01 . 1 . . . A 3 ARG H . 19102 1 13 . 1 1 3 3 ARG HA H 1 4.40 0.01 . 1 . . . A 3 ARG HA . 19102 1 14 . 1 1 3 3 ARG HB2 H 1 1.85 0.01 . 2 . . . A 3 ARG HB2 . 19102 1 15 . 1 1 3 3 ARG HB3 H 1 1.73 0.01 . 2 . . . A 3 ARG HB3 . 19102 1 16 . 1 1 3 3 ARG HG2 H 1 1.70 0.01 . 2 . . . A 3 ARG HG2 . 19102 1 17 . 1 1 3 3 ARG HG3 H 1 1.64 0.01 . 2 . . . A 3 ARG HG3 . 19102 1 18 . 1 1 3 3 ARG HD2 H 1 3.20 0.01 . 2 . . . A 3 ARG HD2 . 19102 1 19 . 1 1 3 3 ARG HD3 H 1 3.16 0.01 . 2 . . . A 3 ARG HD3 . 19102 1 20 . 1 1 3 3 ARG CA C 13 55.15 0.02 . 1 . . . A 3 ARG CA . 19102 1 21 . 1 1 3 3 ARG CB C 13 30.39 0.02 . 1 . . . A 3 ARG CB . 19102 1 22 . 1 1 3 3 ARG CG C 13 26.40 0.02 . 1 . . . A 3 ARG CG . 19102 1 23 . 1 1 3 3 ARG CD C 13 41.63 0.02 . 1 . . . A 3 ARG CD . 19102 1 24 . 1 1 4 4 LEU H H 1 8.00 0.01 . 1 . . . A 4 LEU H . 19102 1 25 . 1 1 4 4 LEU HA H 1 4.32 0.01 . 1 . . . A 4 LEU HA . 19102 1 26 . 1 1 4 4 LEU HB2 H 1 1.69 0.01 . 2 . . . A 4 LEU HB2 . 19102 1 27 . 1 1 4 4 LEU HB3 H 1 1.63 0.01 . 2 . . . A 4 LEU HB3 . 19102 1 28 . 1 1 4 4 LEU HG H 1 1.63 0.01 . 2 . . . A 4 LEU HG . 19102 1 29 . 1 1 4 4 LEU HD11 H 1 0.95 0.01 . 1 . . . A 4 LEU HD11 . 19102 1 30 . 1 1 4 4 LEU HD12 H 1 0.95 0.01 . 1 . . . A 4 LEU HD12 . 19102 1 31 . 1 1 4 4 LEU HD13 H 1 0.95 0.01 . 1 . . . A 4 LEU HD13 . 19102 1 32 . 1 1 4 4 LEU HD21 H 1 0.93 0.01 . 1 . . . A 4 LEU HD21 . 19102 1 33 . 1 1 4 4 LEU HD22 H 1 0.93 0.01 . 1 . . . A 4 LEU HD22 . 19102 1 34 . 1 1 4 4 LEU HD23 H 1 0.93 0.01 . 1 . . . A 4 LEU HD23 . 19102 1 35 . 1 1 4 4 LEU CA C 13 53.81 0.02 . 1 . . . A 4 LEU CA . 19102 1 36 . 1 1 4 4 LEU CB C 13 41.62 0.02 . 1 . . . A 4 LEU CB . 19102 1 37 . 1 1 4 4 LEU CG C 13 25.72 0.02 . 1 . . . A 4 LEU CG . 19102 1 38 . 1 1 4 4 LEU CD1 C 13 23.10 0.02 . 1 . . . A 4 LEU CD1 . 19102 1 39 . 1 1 4 4 LEU CD2 C 13 21.47 0.02 . 1 . . . A 4 LEU CD2 . 19102 1 40 . 1 1 5 5 ALA H H 1 7.99 0.01 . 1 . . . A 5 ALA H . 19102 1 41 . 1 1 5 5 ALA HA H 1 4.168 0.01 . 1 . . . A 5 ALA HA . 19102 1 42 . 1 1 5 5 ALA HB1 H 1 1.31 0.01 . 1 . . . A 5 ALA HB1 . 19102 1 43 . 1 1 5 5 ALA HB2 H 1 1.31 0.01 . 1 . . . A 5 ALA HB2 . 19102 1 44 . 1 1 5 5 ALA HB3 H 1 1.31 0.01 . 1 . . . A 5 ALA HB3 . 19102 1 45 . 1 1 5 5 ALA CA C 13 50.08 0.02 . 1 . . . A 5 ALA CA . 19102 1 46 . 1 1 5 5 ALA CB C 13 16.98 0.02 . 1 . . . A 5 ALA CB . 19102 1 47 . 1 1 6 6 CYS H H 1 8.18 0.01 . 1 . . . A 6 CYS H . 19102 1 48 . 1 1 6 6 CYS HA H 1 5.13 0.01 . 1 . . . A 6 CYS HA . 19102 1 49 . 1 1 6 6 CYS HB2 H 1 3.25 0.01 . 2 . . . A 6 CYS HB2 . 19102 1 50 . 1 1 6 6 CYS HB3 H 1 3.07 0.01 . 2 . . . A 6 CYS HB3 . 19102 1 51 . 1 1 6 6 CYS CA C 13 54.20 0.02 . 1 . . . A 6 CYS CA . 19102 1 52 . 1 1 6 6 CYS CB C 13 40.85 0.02 . 1 . . . A 6 CYS CB . 19102 1 53 . 1 1 7 7 GLY H H 1 8.350 0.01 . 1 . . . A 7 GLY H . 19102 1 54 . 1 1 7 7 GLY HA2 H 1 4.38 0.01 . 2 . . . A 7 GLY HA2 . 19102 1 55 . 1 1 7 7 GLY HA3 H 1 3.80 0.01 . 2 . . . A 7 GLY HA3 . 19102 1 56 . 1 1 7 7 GLY CA C 13 43.32 0.02 . 1 . . . A 7 GLY CA . 19102 1 57 . 1 1 8 8 LEU H H 1 8.98 0.01 . 1 . . . A 8 LEU H . 19102 1 58 . 1 1 8 8 LEU HA H 1 3.99 0.01 . 1 . . . A 8 LEU HA . 19102 1 59 . 1 1 8 8 LEU HB2 H 1 1.61 0.01 . 2 . . . A 8 LEU HB2 . 19102 1 60 . 1 1 8 8 LEU HB3 H 1 1.61 0.01 . 2 . . . A 8 LEU HB3 . 19102 1 61 . 1 1 8 8 LEU HG H 1 1.72 0.01 . 1 . . . A 8 LEU HG . 19102 1 62 . 1 1 8 8 LEU HD11 H 1 0.96 0.01 . 2 . . . A 8 LEU HD11 . 19102 1 63 . 1 1 8 8 LEU HD12 H 1 0.96 0.01 . 2 . . . A 8 LEU HD12 . 19102 1 64 . 1 1 8 8 LEU HD13 H 1 0.96 0.01 . 2 . . . A 8 LEU HD13 . 19102 1 65 . 1 1 8 8 LEU HD21 H 1 0.89 0.01 . 2 . . . A 8 LEU HD21 . 19102 1 66 . 1 1 8 8 LEU HD22 H 1 0.89 0.01 . 2 . . . A 8 LEU HD22 . 19102 1 67 . 1 1 8 8 LEU HD23 H 1 0.89 0.01 . 2 . . . A 8 LEU HD23 . 19102 1 68 . 1 1 8 8 LEU CA C 13 56.41 0.02 . 1 . . . A 8 LEU CA . 19102 1 69 . 1 1 8 8 LEU CB C 13 40.72 0.02 . 1 . . . A 8 LEU CB . 19102 1 70 . 1 1 8 8 LEU CG C 13 25.47 0.02 . 1 . . . A 8 LEU CG . 19102 1 71 . 1 1 8 8 LEU CD1 C 13 22.705 0.02 . 2 . . . A 8 LEU CD1 . 19102 1 72 . 1 1 8 8 LEU CD2 C 13 21.76 0.02 . 2 . . . A 8 LEU CD2 . 19102 1 73 . 1 1 9 9 GLY H H 1 8.38 0.01 . 1 . . . A 9 GLY H . 19102 1 74 . 1 1 9 9 GLY HA2 H 1 4.14 0.01 . 2 . . . A 9 GLY HA3 . 19102 1 75 . 1 1 9 9 GLY HA3 H 1 3.60 0.01 . 2 . . . A 9 GLY HA3 . 19102 1 76 . 1 1 9 9 GLY CA C 13 43.34 0.02 . 1 . . . A 9 GLY CA . 19102 1 77 . 1 1 10 10 CYS H H 1 7.41 0.01 . 1 . . . A 10 CYS H . 19102 1 78 . 1 1 10 10 CYS HA H 1 4.61 0.01 . 1 . . . A 10 CYS HA . 19102 1 79 . 1 1 10 10 CYS HB2 H 1 3.57 0.01 . 2 . . . A 10 CYS HB2 . 19102 1 80 . 1 1 10 10 CYS HB3 H 1 2.48 0.01 . 2 . . . A 10 CYS HB3 . 19102 1 81 . 1 1 10 10 CYS CA C 13 57.67 0.02 . 1 . . . A 10 CYS CA . 19102 1 82 . 1 1 10 10 CYS CB C 13 36.24 0.02 . 1 . . . A 10 CYS CB . 19102 1 83 . 1 1 11 11 HIS H H 1 8.33 0.01 . 1 . . . A 11 HIS H . 19102 1 84 . 1 1 11 11 HIS HA H 1 4.79 0.01 . 1 . . . A 11 HIS HA . 19102 1 85 . 1 1 11 11 HIS HB2 H 1 3.61 0.01 . 2 . . . A 11 HIS HB2 . 19102 1 86 . 1 1 11 11 HIS HB3 H 1 3.15 0.01 . 2 . . . A 11 HIS HB3 . 19102 1 87 . 1 1 11 11 HIS HD2 H 1 7.40 0.01 . 1 . . . A 11 HIS HD2 . 19102 1 88 . 1 1 11 11 HIS HE1 H 1 8.78 0.01 . 1 . . . A 11 HIS HE1 . 19102 1 89 . 1 1 11 11 HIS CA C 13 52.09 0.02 . 1 . . . A 11 HIS CA . 19102 1 90 . 1 1 11 11 HIS CB C 13 26.51 0.02 . 1 . . . A 11 HIS CB . 19102 1 91 . 1 1 12 12 HYP CA C 13 58.72 0.02 . 1 . . . A 12 HYP CA . 19102 1 92 . 1 1 12 12 HYP CB C 13 41.92 0.02 . 1 . . . A 12 HYP CB . 19102 1 93 . 1 1 12 12 HYP CD C 13 56.81 0.02 . 1 . . . A 12 HYP CD . 19102 1 94 . 1 1 12 12 HYP CG C 13 68.76 0.02 . 1 . . . A 12 HYP CG . 19102 1 95 . 1 1 12 12 HYP HA H 1 4.87 0.01 . 1 . . . A 12 HYP HA . 19102 1 96 . 1 1 12 12 HYP HB2 H 1 2.60 0.01 . 2 . . . A 12 HYP HB2 . 19102 1 97 . 1 1 12 12 HYP HB3 H 1 2.16 0.01 . 2 . . . A 12 HYP HB3 . 19102 1 98 . 1 1 12 12 HYP HD22 H 1 3.77 0.01 . 2 . . . A 12 HYP HD22 . 19102 1 99 . 1 1 12 12 HYP HD23 H 1 3.55 0.01 . 2 . . . A 12 HYP HD23 . 19102 1 100 . 1 1 12 12 HYP HG H 1 4.46 0.01 . 1 . . . A 12 HYP HG . 19102 1 101 . 1 1 13 13 CYS H H 1 9.57 0.01 . 1 . . . A 13 CYS H . 19102 1 102 . 1 1 13 13 CYS HA H 1 5.09 0.01 . 1 . . . A 13 CYS HA . 19102 1 103 . 1 1 13 13 CYS HB2 H 1 3.36 0.01 . 2 . . . A 13 CYS HB2 . 19102 1 104 . 1 1 13 13 CYS HB3 H 1 3.21 0.01 . 2 . . . A 13 CYS HB3 . 19102 1 105 . 1 1 13 13 CYS CA C 13 54.25 0.02 . 1 . . . A 13 CYS CA . 19102 1 106 . 1 1 13 13 CYS CB C 13 39.49 0.02 . 1 . . . A 13 CYS CB . 19102 1 107 . 1 1 14 14 CYS HA H 1 4.64 0.01 . 1 . . . A 14 CYS HA . 19102 1 108 . 1 1 14 14 CYS HB2 H 1 2.92 0.01 . 2 . . . A 14 CYS HB2 . 19102 1 109 . 1 1 14 14 CYS HB3 H 1 3.14 0.01 . 2 . . . A 14 CYS HB3 . 19102 1 110 . 1 1 14 14 CYS CA C 13 53.06 0.02 . 1 . . . A 14 CYS CA . 19102 1 111 . 1 1 14 14 CYS CB C 13 40.26 0.02 . 1 . . . A 14 CYS CB . 19102 1 112 . 1 1 15 15 NH2 HN1 H 1 7.64 0.01 . 1 . . . A 15 NH2 HN1 . 19102 1 113 . 1 1 15 15 NH2 HN2 H 1 7.25 0.01 . 1 . . . A 15 NH2 HN2 . 19102 1 stop_ save_