################################### # 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 27759 _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 1H-1H TOCSY' . . . 27759 1 2 '2D 1H-1H NOESY' . . . 27759 1 5 '2D 1H-15N HSQC' . . . 27759 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 2 $SPARKY . . 27759 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.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 1 1 LYS H H 1 8.66 0.02 . 1 . . . . . 1 LYS H . 27759 1 2 . 1 1 1 1 LYS HA H 1 4.26 0.02 . 1 . . . . . 1 LYS HA . 27759 1 3 . 1 1 1 1 LYS HB2 H 1 1.78 0.02 . 2 . . . . . 1 LYS HB2 . 27759 1 4 . 1 1 1 1 LYS HG2 H 1 1.43 0.02 . 2 . . . . . 1 LYS HG2 . 27759 1 5 . 1 1 1 1 LYS N N 15 124.05 0.02 . 1 . . . . . 1 LYS N . 27759 1 6 . 1 1 2 2 ALA H H 1 8.49 0.02 . 1 . . . . . 2 ALA H . 27759 1 7 . 1 1 2 2 ALA HA H 1 4.23 0.02 . 1 . . . . . 2 ALA HA . 27759 1 8 . 1 1 2 2 ALA HB1 H 1 1.33 0.02 . 1 . . . . . 2 ALA MB . 27759 1 9 . 1 1 2 2 ALA HB2 H 1 1.33 0.02 . 1 . . . . . 2 ALA MB . 27759 1 10 . 1 1 2 2 ALA HB3 H 1 1.33 0.02 . 1 . . . . . 2 ALA MB . 27759 1 11 . 1 1 2 2 ALA N N 15 125.40 0.02 . 1 . . . . . 2 ALA N . 27759 1 12 . 1 1 3 3 ARG H H 1 8.54 0.02 . 1 . . . . . 3 ARG H . 27759 1 13 . 1 1 3 3 ARG HA H 1 4.28 0.02 . 1 . . . . . 3 ARG HA . 27759 1 14 . 1 1 3 3 ARG HB2 H 1 1.76 0.02 . 2 . . . . . 3 ARG HB2 . 27759 1 15 . 1 1 3 3 ARG N N 15 127.19 0.02 . 1 . . . . . 3 ARG N . 27759 1 16 . 1 1 4 4 ALA H H 1 8.49 0.02 . 1 . . . . . 4 ALA H . 27759 1 17 . 1 1 4 4 ALA HA H 1 4.32 0.02 . 1 . . . . . 4 ALA HA . 27759 1 18 . 1 1 4 4 ALA HB1 H 1 1.33 0.02 . 1 . . . . . 4 ALA MB . 27759 1 19 . 1 1 4 4 ALA HB2 H 1 1.33 0.02 . 1 . . . . . 4 ALA MB . 27759 1 20 . 1 1 4 4 ALA HB3 H 1 1.33 0.02 . 1 . . . . . 4 ALA MB . 27759 1 21 . 1 1 4 4 ALA N N 15 122.54 0.02 . 1 . . . . . 4 ALA N . 27759 1 22 . 1 1 5 5 ALA H H 1 8.54 0.02 . 1 . . . . . 5 ALA H . 27759 1 23 . 1 1 5 5 ALA HA H 1 4.32 0.02 . 1 . . . . . 5 ALA HA . 27759 1 24 . 1 1 5 5 ALA HB1 H 1 1.35 0.02 . 1 . . . . . 5 ALA MB . 27759 1 25 . 1 1 5 5 ALA HB2 H 1 1.35 0.02 . 1 . . . . . 5 ALA MB . 27759 1 26 . 1 1 5 5 ALA HB3 H 1 1.35 0.02 . 1 . . . . . 5 ALA MB . 27759 1 27 . 1 1 5 5 ALA N N 15 123.38 0.02 . 1 . . . . . 5 ALA N . 27759 1 28 . 1 1 6 6 VAL H H 1 8.32 0.02 . 1 . . . . . 6 VAL H . 27759 1 29 . 1 1 6 6 VAL HA H 1 4.11 0.02 . 1 . . . . . 6 VAL HA . 27759 1 30 . 1 1 6 6 VAL HB H 1 2.08 0.02 . 1 . . . . . 6 VAL HB . 27759 1 31 . 1 1 6 6 VAL HG11 H 1 0.91 0.02 . 2 . . . . . 6 VAL MG1 . 27759 1 32 . 1 1 6 6 VAL HG12 H 1 0.91 0.02 . 2 . . . . . 6 VAL MG1 . 27759 1 33 . 1 1 6 6 VAL HG13 H 1 0.91 0.02 . 2 . . . . . 6 VAL MG1 . 27759 1 34 . 1 1 6 6 VAL N N 15 120.08 0.02 . 1 . . . . . 6 VAL N . 27759 1 35 . 1 1 7 7 SER H H 1 8.64 0.02 . 1 . . . . . 7 SER H . 27759 1 36 . 1 1 7 7 SER HA H 1 4.72 0.02 . 1 . . . . . 7 SER HA . 27759 1 37 . 1 1 7 7 SER HB2 H 1 3.84 0.02 . 2 . . . . . 7 SER HB2 . 27759 1 38 . 1 1 7 7 SER N N 15 121.81 0.02 . 1 . . . . . 7 SER N . 27759 1 39 . 1 1 8 8 PRO HA H 1 4.45 0.02 . 1 . . . . . 8 PRO HA . 27759 1 40 . 1 1 8 8 PRO HB2 H 1 2.01 0.02 . 2 . . . . . 8 PRO HB2 . 27759 1 41 . 1 1 8 8 PRO HG2 H 1 2.34 0.02 . 2 . . . . . 8 PRO HG2 . 27759 1 42 . 1 1 8 8 PRO HD2 H 1 3.72 0.02 . 2 . . . . . 8 PRO HD2 . 27759 1 43 . 1 1 9 9 GLN H H 1 8.54 0.02 . 1 . . . . . 9 GLN H . 27759 1 44 . 1 1 9 9 GLN HA H 1 4.29 0.02 . 1 . . . . . 9 GLN HA . 27759 1 45 . 1 1 9 9 GLN HB2 H 1 1.93 0.02 . 2 . . . . . 9 GLN HB2 . 27759 1 46 . 1 1 9 9 GLN HG2 H 1 2.34 0.02 . 2 . . . . . 9 GLN HG2 . 27759 1 47 . 1 1 9 9 GLN HE21 H 1 7.00 0.02 . 2 . . . . . 9 GLN HE21 . 27759 1 48 . 1 1 9 9 GLN HE22 H 1 7.66 0.02 . 2 . . . . . 9 GLN HE22 . 27759 1 49 . 1 1 9 9 GLN N N 15 121.20 0.02 . 1 . . . . . 9 GLN N . 27759 1 50 . 1 1 10 10 LYS H H 1 8.50 0.02 . 5 . . . . . 10 LYS H . 27759 1 51 . 1 1 10 10 LYS HA H 1 4.29 0.02 . 5 . . . . . 10 LYS HA . 27759 1 52 . 1 1 10 10 LYS HB2 H 1 1.72 0.02 . 5 . . . . . 10 LYS HB2 . 27759 1 53 . 1 1 10 10 LYS N N 15 123.44 0.02 . 5 . . . . . 10 LYS N . 27759 1 54 . 1 1 11 11 ARG H H 1 8.53 0.02 . 1 . . . . . 11 ARG H . 27759 1 55 . 1 1 11 11 ARG HA H 1 4.36 0.02 . 1 . . . . . 11 ARG HA . 27759 1 56 . 1 1 11 11 ARG HB2 H 1 1.76 0.02 . 2 . . . . . 11 ARG HB2 . 27759 1 57 . 1 1 11 11 ARG N N 15 120.92 0.02 . 1 . . . . . 11 ARG N . 27759 1 58 . 1 1 12 12 LYS H H 1 8.50 0.02 . 5 . . . . . 12 LYS H . 27759 1 59 . 1 1 12 12 LYS HA H 1 4.27 0.02 . 5 . . . . . 12 LYS HA . 27759 1 60 . 1 1 12 12 LYS HB2 H 1 1.72 0.02 . 5 . . . . . 12 LYS HB2 . 27759 1 61 . 1 1 12 12 LYS N N 15 123.44 0.02 . 5 . . . . . 12 LYS N . 27759 1 62 . 1 1 13 13 SER H H 1 8.50 0.02 . 1 . . . . . 13 SER H . 27759 1 63 . 1 1 13 13 SER HA H 1 4.40 0.02 . 1 . . . . . 13 SER HA . 27759 1 64 . 1 1 13 13 SER HB2 H 1 3.77 0.02 . 2 . . . . . 13 SER HB2 . 27759 1 65 . 1 1 13 13 SER HB3 H 1 3.80 0.02 . 2 . . . . . 13 SER HB3 . 27759 1 66 . 1 1 13 13 SER N N 15 116.94 0.02 . 1 . . . . . 13 SER N . 27759 1 67 . 1 1 14 14 ASP H H 1 8.48 0.02 . 1 . . . . . 14 ASP H . 27759 1 68 . 1 1 14 14 ASP HA H 1 4.72 0.02 . 1 . . . . . 14 ASP HA . 27759 1 69 . 1 1 14 14 ASP HB2 H 1 2.67 0.02 . 2 . . . . . 14 ASP HB2 . 27759 1 70 . 1 1 14 14 ASP HB3 H 1 2.75 0.02 . 2 . . . . . 14 ASP HB3 . 27759 1 71 . 1 1 14 14 ASP N N 15 126.13 0.02 . 1 . . . . . 14 ASP N . 27759 1 72 . 1 1 15 15 GLY H H 1 8.25 0.02 . 1 . . . . . 15 GLY H . 27759 1 73 . 1 1 15 15 GLY HA2 H 1 4.12 0.02 . 2 . . . . . 15 GLY HA2 . 27759 1 74 . 1 1 15 15 GLY N N 15 108.55 0.02 . 1 . . . . . 15 GLY N . 27759 1 75 . 1 1 16 16 PRO HA H 1 4.43 0.02 . 1 . . . . . 16 PRO HA . 27759 1 76 . 1 1 16 16 PRO HB2 H 1 2.23 0.02 . 2 . . . . . 16 PRO HB2 . 27759 1 77 . 1 1 16 16 PRO HG2 H 1 2.34 0.02 . 2 . . . . . 16 PRO HG2 . 27759 1 78 . 1 1 16 16 PRO HD2 H 1 3.67 0.02 . 2 . . . . . 16 PRO HD2 . 27759 1 79 . 1 1 16 16 PRO HD3 H 1 3.88 0.02 . 2 . . . . . 16 PRO HD3 . 27759 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 50 27759 1 1 58 27759 1 2 51 27759 1 2 59 27759 1 3 52 27759 1 3 60 27759 1 4 53 27759 1 4 61 27759 1 stop_ save_