################################### # 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 19103 _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 $ar1248_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 DQF-COSY' . . . 19103 1 2 '2D 1H-1H TOCSY' . . . 19103 1 3 '2D 1H-1H NOESY' . . . 19103 1 4 '2D 1H-13C HSQC' . . . 19103 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 HA2 H 1 3.72 0.003 . 1 . . . A 1 GLY HA2 . 19103 1 2 . 1 1 1 1 GLY HA3 H 1 3.72 0.003 . 1 . . . A 1 GLY HA3 . 19103 1 3 . 1 1 1 1 GLY CA C 13 41.34 0.05 . 1 . . . A 1 GLY CA . 19103 1 4 . 1 1 2 2 VAL H H 1 8.43 0.05 . 1 . . . A 2 VAL H . 19103 1 5 . 1 1 2 2 VAL HA H 1 4.52 0.003 . 1 . . . A 2 VAL HA . 19103 1 6 . 1 1 2 2 VAL HB H 1 1.80 0.05 . 1 . . . A 2 VAL HB . 19103 1 7 . 1 1 2 2 VAL HG11 H 1 0.87 0.003 . 2 . . . A 2 VAL HG11 . 19103 1 8 . 1 1 2 2 VAL HG12 H 1 0.87 0.003 . 2 . . . A 2 VAL HG12 . 19103 1 9 . 1 1 2 2 VAL HG13 H 1 0.87 0.003 . 2 . . . A 2 VAL HG13 . 19103 1 10 . 1 1 2 2 VAL HG21 H 1 0.81 0.003 . 2 . . . A 2 VAL HG21 . 19103 1 11 . 1 1 2 2 VAL HG22 H 1 0.81 0.003 . 2 . . . A 2 VAL HG22 . 19103 1 12 . 1 1 2 2 VAL HG23 H 1 0.81 0.003 . 2 . . . A 2 VAL HG23 . 19103 1 13 . 1 1 2 2 VAL CA C 13 60.40 0.05 . 1 . . . A 2 VAL CA . 19103 1 14 . 1 1 2 2 VAL CB C 13 32.94 0.05 . 1 . . . A 2 VAL CB . 19103 1 15 . 1 1 2 2 VAL CG1 C 13 19.08 0.05 . 1 . . . A 2 VAL CG1 . 19103 1 16 . 1 1 2 2 VAL CG2 C 13 19.78 0.05 . 1 . . . A 2 VAL CG2 . 19103 1 17 . 1 1 3 3 CYS H H 1 8.63 0.003 . 1 . . . A 3 CYS H . 19103 1 18 . 1 1 3 3 CYS HA H 1 4.88 0.003 . 1 . . . A 3 CYS HA . 19103 1 19 . 1 1 3 3 CYS HB2 H 1 2.46 0.003 . 2 . . . A 3 CYS HB2 . 19103 1 20 . 1 1 3 3 CYS HB3 H 1 2.24 0.003 . 2 . . . A 3 CYS HB3 . 19103 1 21 . 1 1 3 3 CYS CA C 13 56.97 0.00 . 1 . . . A 3 CYS CA . 19103 1 22 . 1 1 3 3 CYS CB C 13 36.70 0.05 . 1 . . . A 3 CYS CB . 19103 1 23 . 1 1 4 4 CYS H H 1 8.79 0.003 . 1 . . . A 4 CYS H . 19103 1 24 . 1 1 4 4 CYS HA H 1 5.14 0.003 . 1 . . . A 4 CYS HA . 19103 1 25 . 1 1 4 4 CYS HB2 H 1 3.08 0.003 . 2 . . . A 4 CYS HB2 . 19103 1 26 . 1 1 4 4 CYS HB3 H 1 2.73 0.003 . 2 . . . A 4 CYS HB3 . 19103 1 27 . 1 1 4 4 CYS CA C 13 54.80 0.05 . 1 . . . A 4 CYS CA . 19103 1 28 . 1 1 4 4 CYS CB C 13 45.97 0.05 . 1 . . . A 4 CYS CB . 19103 1 29 . 1 1 5 5 GLY H H 1 8.79 0.003 . 1 . . . A 5 GLY H . 19103 1 30 . 1 1 5 5 GLY HA2 H 1 4.48 0.003 . 2 . . . A 5 GLY HA2 . 19103 1 31 . 1 1 5 5 GLY HA3 H 1 3.61 0.003 . 2 . . . A 5 GLY HA3 . 19103 1 32 . 1 1 5 5 GLY CA C 13 41.83 0.05 . 1 . . . A 5 GLY CA . 19103 1 33 . 1 1 6 6 VAL H H 1 8.25 0.003 . 1 . . . A 6 VAL H . 19103 1 34 . 1 1 6 6 VAL HA H 1 3.82 0.003 . 1 . . . A 6 VAL HA . 19103 1 35 . 1 1 6 6 VAL HB H 1 2.09 0.003 . 1 . . . A 6 VAL HB . 19103 1 36 . 1 1 6 6 VAL HG11 H 1 1.04 0.003 . 2 . . . A 6 VAL HG11 . 19103 1 37 . 1 1 6 6 VAL HG12 H 1 1.04 0.003 . 2 . . . A 6 VAL HG12 . 19103 1 38 . 1 1 6 6 VAL HG13 H 1 1.04 0.003 . 2 . . . A 6 VAL HG13 . 19103 1 39 . 1 1 6 6 VAL HG21 H 1 1.02 0.003 . 2 . . . A 6 VAL HG21 . 19103 1 40 . 1 1 6 6 VAL HG22 H 1 1.02 0.003 . 2 . . . A 6 VAL HG22 . 19103 1 41 . 1 1 6 6 VAL HG23 H 1 1.02 0.003 . 2 . . . A 6 VAL HG23 . 19103 1 42 . 1 1 6 6 VAL CA C 13 63.22 0.05 . 1 . . . A 6 VAL CA . 19103 1 43 . 1 1 6 6 VAL CB C 13 30.20 0.05 . 1 . . . A 6 VAL CB . 19103 1 44 . 1 1 6 6 VAL CG1 C 13 18.78 0.05 . 2 . . . A 6 VAL CG1 . 19103 1 45 . 1 1 6 6 VAL CG2 C 13 19.15 0.05 . 2 . . . A 6 VAL CG2 . 19103 1 46 . 1 1 7 7 SER H H 1 7.79 0.003 . 1 . . . A 7 SER H . 19103 1 47 . 1 1 7 7 SER HA H 1 4.48 0.003 . 1 . . . A 7 SER HA . 19103 1 48 . 1 1 7 7 SER HB2 H 1 3.84 0.003 . 2 . . . A 7 SER HB2 . 19103 1 49 . 1 1 7 7 SER HB3 H 1 3.75 0.003 . 2 . . . A 7 SER HB3 . 19103 1 50 . 1 1 7 7 SER CA C 13 57.60 0.05 . 1 . . . A 7 SER CA . 19103 1 51 . 1 1 7 7 SER CB C 13 63.21 0.05 . 1 . . . A 7 SER CB . 19103 1 52 . 1 1 8 8 PHE H H 1 7.19 0.003 . 1 . . . A 8 PHE H . 19103 1 53 . 1 1 8 8 PHE HA H 1 4.85 0.003 . 1 . . . A 8 PHE HA . 19103 1 54 . 1 1 8 8 PHE HB2 H 1 3.42 0.003 . 2 . . . A 8 PHE HB2 . 19103 1 55 . 1 1 8 8 PHE HB3 H 1 3.16 0.003 . 2 . . . A 8 PHE HB3 . 19103 1 56 . 1 1 8 8 PHE HD1 H 1 7.25 0.003 . 1 . . . A 8 PHE HD1 . 19103 1 57 . 1 1 8 8 PHE HD2 H 1 7.25 0.003 . 1 . . . A 8 PHE HD2 . 19103 1 58 . 1 1 8 8 PHE HE1 H 1 7.28 0.003 . 1 . . . A 8 PHE HE1 . 19103 1 59 . 1 1 8 8 PHE HE2 H 1 7.28 0.003 . 1 . . . A 8 PHE HE2 . 19103 1 60 . 1 1 8 8 PHE HZ H 1 7.18 0.003 . 1 . . . A 8 PHE HZ . 19103 1 61 . 1 1 8 8 PHE CB C 13 38.80 0.05 . 1 . . . A 8 PHE CB . 19103 1 62 . 1 1 8 8 PHE CD1 C 13 130.1 0.05 . 1 . . . A 8 PHE CD1 . 19103 1 63 . 1 1 8 8 PHE CD2 C 13 130.1 0.05 . 1 . . . A 8 PHE CD2 . 19103 1 64 . 1 1 8 8 PHE CE1 C 13 130.1 0.05 . 1 . . . A 8 PHE CE1 . 19103 1 65 . 1 1 8 8 PHE CE2 C 13 130.1 0.05 . 1 . . . A 8 PHE CE2 . 19103 1 66 . 1 1 8 8 PHE CZ C 13 128.9 0.05 . 1 . . . A 8 PHE CZ . 19103 1 67 . 1 1 9 9 CYS H H 1 8.80 0.003 . 1 . . . A 9 CYS H . 19103 1 68 . 1 1 9 9 CYS HA H 1 5.70 0.003 . 1 . . . A 9 CYS HA . 19103 1 69 . 1 1 9 9 CYS HB2 H 1 2.89 0.003 . 2 . . . A 9 CYS HB2 . 19103 1 70 . 1 1 9 9 CYS HB3 H 1 2.81 0.003 . 2 . . . A 9 CYS HB3 . 19103 1 71 . 1 1 9 9 CYS CA C 13 54.84 0.05 . 1 . . . A 9 CYS CA . 19103 1 72 . 1 1 9 9 CYS CB C 13 46.33 0.05 . 1 . . . A 9 CYS CB . 19103 1 73 . 1 1 10 10 TYR H H 1 9.23 0.003 . 1 . . . A 10 TYR H . 19103 1 74 . 1 1 10 10 TYR HA H 1 5.21 0.003 . 1 . . . A 10 TYR HA . 19103 1 75 . 1 1 10 10 TYR HB2 H 1 3.10 0.003 . 2 . . . A 10 TYR HB2 . 19103 1 76 . 1 1 10 10 TYR HB3 H 1 3.05 0.003 . 2 . . . A 10 TYR HB3 . 19103 1 77 . 1 1 10 10 TYR HD1 H 1 7.03 0.003 . 1 . . . A 10 TYR HD1 . 19103 1 78 . 1 1 10 10 TYR HD2 H 1 7.03 0.003 . 1 . . . A 10 TYR HD2 . 19103 1 79 . 1 1 10 10 TYR HE1 H 1 6.52 0.003 . 1 . . . A 10 TYR HE1 . 19103 1 80 . 1 1 10 10 TYR HE2 H 1 6.52 0.003 . 1 . . . A 10 TYR HE2 . 19103 1 81 . 1 1 10 10 TYR CA C 13 53.27 0.05 . 1 . . . A 10 TYR CA . 19103 1 82 . 1 1 10 10 TYR CB C 13 36.42 0.05 . 1 . . . A 10 TYR CB . 19103 1 83 . 1 1 10 10 TYR CD1 C 13 133.3 0.05 . 1 . . . A 10 TYR CD1 . 19103 1 84 . 1 1 10 10 TYR CD2 C 13 133.3 0.05 . 1 . . . A 10 TYR CD2 . 19103 1 85 . 1 1 10 10 TYR CE1 C 13 115.2 0.05 . 1 . . . A 10 TYR CE1 . 19103 1 86 . 1 1 10 10 TYR CE2 C 13 115.2 0.05 . 1 . . . A 10 TYR CE2 . 19103 1 87 . 1 1 11 11 HYP CA C 13 59.74 0.05 . 1 . . . A 11 HYP CA . 19103 1 88 . 1 1 11 11 HYP CB C 13 38.71 0.05 . 1 . . . A 11 HYP CB . 19103 1 89 . 1 1 11 11 HYP CD C 13 56.95 0.05 . 1 . . . A 11 HYP CD . 19103 1 90 . 1 1 11 11 HYP CG C 13 71.10 0.05 . 1 . . . A 11 HYP CG . 19103 1 91 . 1 1 11 11 HYP HA H 1 5.18 0.003 . 1 . . . A 11 HYP HA . 19103 1 92 . 1 1 11 11 HYP HB2 H 1 2.32 0.003 . 2 . . . A 11 HYP HB2 . 19103 1 93 . 1 1 11 11 HYP HB3 H 1 2.11 0.003 . 2 . . . A 11 HYP HB3 . 19103 1 94 . 1 1 11 11 HYP HD22 H 1 3.95 0.003 . 2 . . . A 11 HYP HD22 . 19103 1 95 . 1 1 11 11 HYP HD23 H 1 3.86 0.003 . 2 . . . A 11 HYP HD23 . 19103 1 96 . 1 1 11 11 HYP HG H 1 4.60 0.003 . 1 . . . A 11 HYP HG . 19103 1 97 . 1 1 12 12 CYS H H 1 8.25 0.003 . 1 . . . A 12 CYS H . 19103 1 98 . 1 1 12 12 CYS HA H 1 4.66 0.003 . 1 . . . A 12 CYS HA . 19103 1 99 . 1 1 12 12 CYS HB2 H 1 3.36 0.003 . 2 . . . A 12 CYS HB2 . 19103 1 100 . 1 1 12 12 CYS HB3 H 1 3.31 0.003 . 2 . . . A 12 CYS HB3 . 19103 1 101 . 1 1 12 12 CYS CA C 13 54.75 0.05 . 1 . . . A 12 CYS CA . 19103 1 102 . 1 1 12 12 CYS CB C 13 42.68 0.05 . 1 . . . A 12 CYS CB . 19103 1 stop_ save_