################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34414 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 NOESY' . . . 34414 1 2 '2D 1H-1H TOCSY' . . . 34414 1 3 '2D 1H-1H COSY' . . . 34414 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 $software_2 . . 34414 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLN H H 1 8.443 0.06 . 1 . . . . A 27 GLN H1 . 34414 1 2 . 1 . 1 1 1 GLN HA H 1 4.372 0.08 . 1 . . . . A 27 GLN HA . 34414 1 3 . 1 . 1 1 1 GLN HB2 H 1 1.957 0.08 . . . . . . A 27 GLN HB2 . 34414 1 4 . 1 . 1 1 1 GLN HB3 H 1 1.854 0.08 . . . . . . A 27 GLN HB3 . 34414 1 5 . 1 . 1 1 1 GLN HG2 H 1 2.230 0.09 . . . . . . A 27 GLN HG2 . 34414 1 6 . 1 . 1 1 1 GLN HG3 H 1 2.230 0.09 . . . . . . A 27 GLN HG3 . 34414 1 7 . 1 . 1 1 1 GLN HE21 H 1 7.340 0.07 . . . . . . A 27 GLN HE21 . 34414 1 8 . 1 . 1 1 1 GLN HE22 H 1 7.020 0.07 . . . . . . A 27 GLN HE22 . 34414 1 9 . 1 . 1 2 2 ASP H H 1 8.283 0.08 . 1 . . . . A 28 ASP H . 34414 1 10 . 1 . 1 2 2 ASP HB2 H 1 2.852 0.09 . . . . . . A 28 ASP HB2 . 34414 1 11 . 1 . 1 2 2 ASP HB3 H 1 2.767 0.07 . . . . . . A 28 ASP HB3 . 34414 1 12 . 1 . 1 3 3 VAL H H 1 7.828 0.06 . 1 . . . . A 29 VAL H . 34414 1 13 . 1 . 1 3 3 VAL HA H 1 3.880 0.07 . 1 . . . . A 29 VAL HA . 34414 1 14 . 1 . 1 3 3 VAL HB H 1 1.874 0.08 . 1 . . . . A 29 VAL HB . 34414 1 15 . 1 . 1 3 3 VAL HG11 H 1 0.907 0.08 . . . . . . A 29 VAL HG11 . 34414 1 16 . 1 . 1 3 3 VAL HG12 H 1 0.907 0.08 . . . . . . A 29 VAL HG12 . 34414 1 17 . 1 . 1 3 3 VAL HG13 H 1 0.907 0.08 . . . . . . A 29 VAL HG13 . 34414 1 18 . 1 . 1 3 3 VAL HG21 H 1 0.907 0.08 . . . . . . A 29 VAL HG21 . 34414 1 19 . 1 . 1 3 3 VAL HG22 H 1 0.907 0.08 . . . . . . A 29 VAL HG22 . 34414 1 20 . 1 . 1 3 3 VAL HG23 H 1 0.907 0.08 . . . . . . A 29 VAL HG23 . 34414 1 21 . 1 . 1 4 4 ASN H H 1 8.524 0.08 . 1 . . . . A 30 ASN H . 34414 1 22 . 1 . 1 4 4 ASN HA H 1 4.581 0.01 . 1 . . . . A 30 ASN HA . 34414 1 23 . 1 . 1 4 4 ASN HB2 H 1 2.920 0.07 . . . . . . A 30 ASN HB2 . 34414 1 24 . 1 . 1 4 4 ASN HB3 H 1 2.852 0.06 . . . . . . A 30 ASN HB3 . 34414 1 25 . 1 . 1 5 5 THR H H 1 7.640 0.07 . 1 . . . . A 31 THR H . 34414 1 26 . 1 . 1 5 5 THR HA H 1 4.346 0.08 . 1 . . . . A 31 THR HA . 34414 1 27 . 1 . 1 5 5 THR HB H 1 4.170 0.11 . 1 . . . . A 31 THR HB . 34414 1 28 . 1 . 1 5 5 THR HG21 H 1 1.13 0.06 . 1 . . . . A 31 THR HG1 . 34414 1 29 . 1 . 1 5 5 THR HG22 H 1 1.13 0.06 . 1 . . . . A 31 THR HG1 . 34414 1 30 . 1 . 1 5 5 THR HG23 H 1 1.13 0.06 . 1 . . . . A 31 THR HG1 . 34414 1 31 . 1 . 1 6 6 ALA H H 1 8.170 0.08 . 1 . . . . A 32 ALA H . 34414 1 32 . 1 . 1 6 6 ALA HA H 1 4.208 0.07 . 1 . . . . A 32 ALA HA . 34414 1 33 . 1 . 1 6 6 ALA HB1 H 1 1.275 0.07 . 1 . . . . A 32 ALA HB1 . 34414 1 34 . 1 . 1 6 6 ALA HB2 H 1 1.275 0.07 . 1 . . . . A 32 ALA HB2 . 34414 1 35 . 1 . 1 6 6 ALA HB3 H 1 1.275 0.07 . 1 . . . . A 32 ALA HB3 . 34414 1 36 . 1 . 1 7 7 VAL H H 1 8.044 0.07 . 1 . . . . A 33 VAL H . 34414 1 37 . 1 . 1 7 7 VAL HA H 1 3.999 0.07 . 1 . . . . A 33 VAL HA . 34414 1 38 . 1 . 1 7 7 VAL HB H 1 2.111 0.09 . 1 . . . . A 33 VAL HB . 34414 1 39 . 1 . 1 7 7 VAL HG11 H 1 0.854 0.06 . . . . . . A 33 VAL HG11 . 34414 1 40 . 1 . 1 7 7 VAL HG12 H 1 0.854 0.06 . . . . . . A 33 VAL HG12 . 34414 1 41 . 1 . 1 7 7 VAL HG13 H 1 0.854 0.06 . . . . . . A 33 VAL HG13 . 34414 1 42 . 1 . 1 7 7 VAL HG21 H 1 0.854 0.06 . . . . . . A 33 VAL HG21 . 34414 1 43 . 1 . 1 7 7 VAL HG22 H 1 0.854 0.06 . . . . . . A 33 VAL HG22 . 34414 1 44 . 1 . 1 7 7 VAL HG23 H 1 0.854 0.06 . . . . . . A 33 VAL HG23 . 34414 1 45 . 1 . 1 8 8 ALA H H 1 8.160 0.08 . 1 . . . . A 34 ALA H . 34414 1 46 . 1 . 1 8 8 ALA HA H 1 4.401 0.05 . 1 . . . . A 34 ALA HA . 34414 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.05 0.07 . 1 . . . . A 34 ALA HB1 . 34414 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.05 0.07 . 1 . . . . A 34 ALA HB2 . 34414 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.05 0.07 . 1 . . . . A 34 ALA HB3 . 34414 1 50 . 1 . 1 9 9 TRP H H 1 7.821 0.07 . 1 . . . . A 35 TRP H . 34414 1 51 . 1 . 1 9 9 TRP HA H 1 4.604 0.00 . 1 . . . . A 35 TRP HA . 34414 1 52 . 1 . 1 9 9 TRP HB2 H 1 3.221 0.06 . . . . . . A 35 TRP HB2 . 34414 1 53 . 1 . 1 9 9 TRP HB3 H 1 3.221 0.06 . . . . . . A 35 TRP HB3 . 34414 1 54 . 1 . 1 9 9 TRP HD1 H 1 7.244 0.08 . 1 . . . . A 35 TRP HD1 . 34414 1 55 . 1 . 1 9 9 TRP HE1 H 1 10.120 0.09 . 1 . . . . A 35 TRP HE1 . 34414 1 56 . 1 . 1 9 9 TRP HE3 H 1 6.852 0.07 . 1 . . . . A 35 TRP HE3 . 34414 1 57 . 1 . 1 9 9 TRP HZ2 H 1 7.501 0.06 . 1 . . . . A 35 TRP HZ2 . 34414 1 58 . 1 . 1 9 9 TRP HH2 H 1 7.159 0.07 . 1 . . . . A 35 TRP HH2 . 34414 1 stop_ save_