################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6420 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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' 1 $sample_1 . 6420 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 2 2 TRP HA H 1 4.609 0.000 . . . . . . . . . . . 6420 1 2 . 1 1 2 2 TRP HB2 H 1 3.166 0.000 . . . . . . . . . . . 6420 1 3 . 1 1 2 2 TRP HB3 H 1 3.255 0.000 . . . . . . . . . . . 6420 1 4 . 1 1 2 2 TRP HD1 H 1 7.258 0.000 . . . . . . . . . . . 6420 1 5 . 1 1 2 2 TRP HE3 H 1 7.620 0.000 . . . . . . . . . . . 6420 1 6 . 1 1 2 2 TRP HH2 H 1 7.163 0.000 . . . . . . . . . . . 6420 1 7 . 1 1 2 2 TRP HZ2 H 1 7.438 0.000 . . . . . . . . . . . 6420 1 8 . 1 1 2 2 TRP HZ3 H 1 7.067 0.000 . . . . . . . . . . . 6420 1 9 . 1 1 2 2 TRP H H 1 8.012 0.000 . . . . . . . . . . . 6420 1 10 . 1 1 3 3 ASN HA H 1 4.513 0.000 . . . . . . . . . . . 6420 1 11 . 1 1 3 3 ASN HB2 H 1 2.519 0.000 . . . . . . . . . . . 6420 1 12 . 1 1 3 3 ASN HB3 H 1 2.432 0.000 . . . . . . . . . . . 6420 1 13 . 1 1 3 3 ASN H H 1 8.257 0.000 . . . . . . . . . . . 6420 1 14 . 1 1 4 4 ASP HA H 1 4.686 0.000 . . . . . . . . . . . 6420 1 15 . 1 1 4 4 ASP HB2 H 1 2.665 0.000 . . . . . . . . . . . 6420 1 16 . 1 1 4 4 ASP HB3 H 1 2.801 0.000 . . . . . . . . . . . 6420 1 17 . 1 1 4 4 ASP H H 1 8.291 0.000 . . . . . . . . . . . 6420 1 18 . 1 1 5 5 THR HA H 1 4.672 0.000 . . . . . . . . . . . 6420 1 19 . 1 1 5 5 THR HB H 1 5.475 0.000 . . . . . . . . . . . 6420 1 20 . 1 1 5 5 THR H H 1 8.122 0.000 . . . . . . . . . . . 6420 1 21 . 1 1 5 5 THR HG21 H 1 1.166 0.000 . . . . . . . . . . . 6420 1 22 . 1 1 5 5 THR HG22 H 1 1.166 0.000 . . . . . . . . . . . 6420 1 23 . 1 1 5 5 THR HG23 H 1 1.166 0.000 . . . . . . . . . . . 6420 1 24 . 1 1 6 6 GLY HA2 H 1 4.070 0.000 . . . . . . . . . . . 6420 1 25 . 1 1 6 6 GLY HA3 H 1 4.018 0.000 . . . . . . . . . . . 6420 1 26 . 1 1 6 6 GLY H H 1 8.313 0.000 . . . . . . . . . . . 6420 1 27 . 1 1 7 7 ORN HA H 1 4.362 0.000 . . . . . . . . . . . 6420 1 28 . 1 1 7 7 ORN HB2 H 1 1.891 0.000 . . . . . . . . . . . 6420 1 29 . 1 1 7 7 ORN HB3 H 1 1.793 0.000 . . . . . . . . . . . 6420 1 30 . 1 1 7 7 ORN HG2 H 1 1.713 0.000 . . . . . . . . . . . 6420 1 31 . 1 1 7 7 ORN HD2 H 1 2.997 0.000 . . . . . . . . . . . 6420 1 32 . 1 1 7 7 ORN H H 1 8.297 0.000 . . . . . . . . . . . 6420 1 33 . 1 1 8 8 ASP HA H 1 4.537 0.000 . . . . . . . . . . . 6420 1 34 . 1 1 8 8 ASP HB2 H 1 2.404 0.000 . . . . . . . . . . . 6420 1 35 . 1 1 8 8 ASP HB3 H 1 2.581 0.000 . . . . . . . . . . . 6420 1 36 . 1 1 8 8 ASP H H 1 8.341 0.000 . . . . . . . . . . . 6420 1 37 . 1 1 9 9 DAL HA H 1 4.318 0.000 . . . . . . . . . . . 6420 1 38 . 1 1 9 9 DAL HB H 1 1.363 0.000 . . . . . . . . . . . 6420 1 39 . 1 1 9 9 DAL H H 1 8.187 0.000 . . . . . . . . . . . 6420 1 40 . 1 1 10 10 ASP HA H 1 4.654 0.000 . . . . . . . . . . . 6420 1 41 . 1 1 10 10 ASP HB2 H 1 2.708 0.000 . . . . . . . . . . . 6420 1 42 . 1 1 10 10 ASP HB3 H 1 2.774 0.000 . . . . . . . . . . . 6420 1 43 . 1 1 10 10 ASP H H 1 8.459 0.000 . . . . . . . . . . . 6420 1 44 . 1 1 11 11 GLY HA2 H 1 3.992 0.000 . . . . . . . . . . . 6420 1 45 . 1 1 11 11 GLY H H 1 8.338 0.000 . . . . . . . . . . . 6420 1 46 . 1 1 12 12 DSN HA H 1 4.584 0.000 . . . . . . . . . . . 6420 1 47 . 1 1 12 12 DSN HB2 H 1 3.878 0.000 . . . . . . . . . . . 6420 1 48 . 1 1 12 12 DSN H H 1 8.046 0.000 . . . . . . . . . . . 6420 1 49 . 1 1 13 13 LME HA H 1 4.575 0.000 . . . . . . . . . . . 6420 1 50 . 1 1 13 13 LME HB H 1 2.425 0.000 . . . . . . . . . . . 6420 1 51 . 1 1 13 13 LME HG1 H 1 0.931 0.000 . . . . . . . . . . . 6420 1 52 . 1 1 13 13 LME HG22 H 1 2.114 0.000 . . . . . . . . . . . 6420 1 53 . 1 1 13 13 LME HG23 H 1 2.369 0.000 . . . . . . . . . . . 6420 1 54 . 1 1 13 13 LME H H 1 8.275 0.000 . . . . . . . . . . . 6420 1 55 . 1 1 14 14 KYN HA H 1 4.848 0.000 . . . . . . . . . . . 6420 1 56 . 1 1 14 14 KYN HB2 H 1 3.258 0.000 . . . . . . . . . . . 6420 1 57 . 1 1 14 14 KYN HB3 H 1 3.535 0.000 . . . . . . . . . . . 6420 1 58 . 1 1 14 14 KYN HH H 1 7.357 0.000 . . . . . . . . . . . 6420 1 59 . 1 1 14 14 KYN HI H 1 7.412 0.000 . . . . . . . . . . . 6420 1 60 . 1 1 14 14 KYN HT H 1 6.683 0.000 . . . . . . . . . . . 6420 1 61 . 1 1 14 14 KYN HZ H 1 6.793 0.000 . . . . . . . . . . . 6420 1 62 . 1 1 14 14 KYN H H 1 8.520 0.000 . . . . . . . . . . . 6420 1 stop_ save_