################################### # 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 15515 _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 NOESY' . . . 15515 1 2 '2D TOCSY' . . . 15515 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 $TOPSPIN . . 15515 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 2 2 TRP H H 1 8.13 0.01 . 1 . . . . 1 TRP H . 15515 1 2 . 1 1 2 2 TRP HA H 1 4.69 0.01 . 1 . . . . 1 TRP HA . 15515 1 3 . 1 1 2 2 TRP HB2 H 1 3.21 0.01 . 2 . . . . 1 TRP HB2 . 15515 1 4 . 1 1 2 2 TRP HB3 H 1 3.11 0.01 . 2 . . . . 1 TRP HB3 . 15515 1 5 . 1 1 2 2 TRP HD1 H 1 7.40 0.01 . 1 . . . . 1 TRP HD1 . 15515 1 6 . 1 1 2 2 TRP HE1 H 1 10.20 0.01 . 1 . . . . 1 TRP HE1 . 15515 1 7 . 1 1 2 2 TRP HE3 H 1 7.46 0.01 . 1 . . . . 1 TRP HE3 . 15515 1 8 . 1 1 2 2 TRP HZ2 H 1 7.19 0.01 . 4 . . . . 1 TRP HZ2 . 15515 1 9 . 1 1 2 2 TRP HZ3 H 1 7.36 0.01 . 4 . . . . 1 TRP HZ3 . 15515 1 10 . 1 1 3 3 DSG H H 1 8.07 0.01 . 1 . . . . 2 DSG H . 15515 1 11 . 1 1 3 3 DSG HA H 1 4.65 0.01 . 1 . . . . 2 DSG HA . 15515 1 12 . 1 1 3 3 DSG HB2 H 1 2.57 0.01 . 2 . . . . 2 DSG HB2 . 15515 1 13 . 1 1 3 3 DSG HD21 H 1 7.43 0.01 . 2 . . . . 2 DSG HD21 . 15515 1 14 . 1 1 3 3 DSG HD22 H 1 6.75 0.01 . 2 . . . . 2 DSG HD22 . 15515 1 15 . 1 1 4 4 ASP H H 1 8.09 0.01 . 1 . . . . 3 ASP H . 15515 1 16 . 1 1 4 4 ASP HA H 1 4.37 0.01 . 1 . . . . 3 ASP HA . 15515 1 17 . 1 1 4 4 ASP HB2 H 1 2.54 0.01 . 2 . . . . 3 ASP HB2 . 15515 1 18 . 1 1 4 4 ASP HB3 H 1 2.65 0.01 . 2 . . . . 3 ASP HB3 . 15515 1 19 . 1 1 5 5 THR H H 1 8.08 0.01 . 1 . . . . 4 THR H . 15515 1 20 . 1 1 5 5 THR HA H 1 4.52 0.01 . 1 . . . . 4 THR HA . 15515 1 21 . 1 1 5 5 THR HB H 1 5.39 0.01 . 1 . . . . 4 THR HB . 15515 1 22 . 1 1 5 5 THR HG21 H 1 1.10 0.01 . 1 . . . . 4 THR HG2 . 15515 1 23 . 1 1 5 5 THR HG22 H 1 1.10 0.01 . 1 . . . . 4 THR HG2 . 15515 1 24 . 1 1 5 5 THR HG23 H 1 1.10 0.01 . 1 . . . . 4 THR HG2 . 15515 1 25 . 1 1 6 6 GLY H H 1 8.30 0.01 . 1 . . . . 5 GLY H . 15515 1 26 . 1 1 6 6 GLY HA2 H 1 3.99 0.01 . 2 . . . . 5 GLY HA2 . 15515 1 27 . 1 1 6 6 GLY HA3 H 1 3.89 0.02 . 2 . . . . 5 GLY HA3 . 15515 1 28 . 1 1 7 7 ORN H H 1 8.09 0.01 . 1 . . . . 6 ORN H . 15515 1 29 . 1 1 7 7 ORN HA H 1 4.29 0.01 . 1 . . . . 6 ORN HA . 15515 1 30 . 1 1 7 7 ORN HB2 H 1 1.79 0.01 . 2 . . . . 6 ORN HB2 . 15515 1 31 . 1 1 7 7 ORN HB3 H 1 1.88 0.02 . 2 . . . . 6 ORN HB3 . 15515 1 32 . 1 1 7 7 ORN HG H 1 1.71 0.01 . 1 . . . . 6 ORN HG . 15515 1 33 . 1 1 8 8 ASP H H 1 8.31 0.01 . 1 . . . . 7 ASP H . 15515 1 34 . 1 1 8 8 ASP HA H 1 4.53 0.01 . 1 . . . . 7 ASP HA . 15515 1 35 . 1 1 8 8 ASP HB2 H 1 2.58 0.01 . 2 . . . . 7 ASP HB2 . 15515 1 36 . 1 1 8 8 ASP HB3 H 1 2.66 0.01 . 2 . . . . 7 ASP HB3 . 15515 1 37 . 1 1 9 9 DAL H H 1 8.26 0.01 . 1 . . . . 8 DAL H . 15515 1 38 . 1 1 9 9 DAL HA H 1 4.30 0.01 . 1 . . . . 8 DAL HA . 15515 1 39 . 1 1 9 9 DAL HB H 1 1.39 0.01 . 1 . . . . 8 DAL HB . 15515 1 40 . 1 1 10 10 ASP H H 1 7.85 0.01 . 1 . . . . 9 ASP H . 15515 1 41 . 1 1 10 10 ASP HA H 1 4.58 0.03 . 9 . . . . 9 ASP HA . 15515 1 42 . 1 1 10 10 ASP HB2 H 1 2.77 0.01 . 2 . . . . 9 ASP HB2 . 15515 1 43 . 1 1 10 10 ASP HB3 H 1 2.66 0.01 . 2 . . . . 9 ASP HB3 . 15515 1 44 . 1 1 11 11 GLY H H 1 8.23 0.01 . 1 . . . . 10 GLY H . 15515 1 45 . 1 1 11 11 GLY HA2 H 1 4.05 0.01 . 2 . . . . 10 GLY HA2 . 15515 1 46 . 1 1 11 11 GLY HA3 H 1 3.94 0.01 . 2 . . . . 10 GLY HA3 . 15515 1 47 . 1 1 12 12 DSN H H 1 8.38 0.01 . 1 . . . . 11 DSN H . 15515 1 48 . 1 1 12 12 DSN HA H 1 4.74 0.01 . 1 . . . . 11 DSN HA . 15515 1 49 . 1 1 12 12 DSN HB2 H 1 3.88 0.01 . 2 . . . . 11 DSN HB2 . 15515 1 50 . 1 1 13 13 MEG H H 1 8.03 0.01 . 1 . . . . 12 MEG H . 15515 1 51 . 1 1 13 13 MEG HA H 1 4.50 0.01 . 1 . . . . 12 MEG HA . 15515 1 52 . 1 1 13 13 MEG HB2 H 1 2.44 0.01 . 2 . . . . 12 MEG HB2 . 15515 1 53 . 1 1 13 13 MEG HG11 H 1 2.34 0.01 . 1 . . . . 12 MEG HG11 . 15515 1 54 . 1 1 13 13 MEG HG12 H 1 2.34 0.01 . 1 . . . . 12 MEG HG11 . 15515 1 55 . 1 1 13 13 MEG HG13 H 1 2.34 0.01 . 1 . . . . 12 MEG HG11 . 15515 1 56 . 1 1 13 13 MEG HG2 H 1 0.88 0.01 . 1 . . . . 12 MEG HG2 . 15515 1 57 . 1 1 14 14 KYN H H 1 8.44 0.02 . 1 . . . . 13 KYN H . 15515 1 58 . 1 1 14 14 KYN HA H 1 4.87 0.01 . 1 . . . . 13 KYN HA . 15515 1 59 . 1 1 14 14 KYN HB2 H 1 3.45 0.01 . 2 . . . . 13 KYN HB2 . 15515 1 60 . 1 1 14 14 KYN HB3 H 1 3.36 0.01 . 2 . . . . 13 KYN HB3 . 15515 1 61 . 1 1 14 14 KYN HE1 H 1 7.62 0.01 . 4 . . . . 13 KYN HE1 . 15515 1 62 . 1 1 14 14 KYN HE3 H 1 6.56 0.01 . 4 . . . . 13 KYN HE3 . 15515 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 8 15515 1 1 9 15515 1 2 61 15515 1 2 62 15515 1 stop_ save_