################################### # 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 25845 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $KNOT _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $TSP _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' . . . 25845 1 2 '2D 1H-1H TOCSY' . . . 25845 1 3 '2D 1H-1H NOESY' . . . 25845 1 4 '2D 1H-1H TOCSY' . . . 25845 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 $NMRView . . 25845 1 2 $CYANA . . 25845 1 3 $NMRPipe . . 25845 1 4 $TOPSPIN . . 25845 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 3 3 CYS H H 1 7.688 . . . . . . A 3 CYS H . 25845 1 2 . 1 1 3 3 CYS HA H 1 4.561 . . . . . . A 3 CYS HA . 25845 1 3 . 1 1 4 4 ILE H H 1 8.043 . . . . . . A 4 ILE H . 25845 1 4 . 1 1 4 4 ILE HA H 1 4.180 . . . . . . A 4 ILE HA . 25845 1 5 . 1 1 4 4 ILE HB H 1 1.601 . . . . . . A 4 ILE HB . 25845 1 6 . 1 1 5 5 LEU H H 1 7.885 . . . . . . A 5 LEU H . 25845 1 7 . 1 1 5 5 LEU HA H 1 4.402 . . . . . . A 5 LEU HA . 25845 1 8 . 1 1 6 6 ASN H H 1 8.769 . . . . . . A 6 ASN H . 25845 1 9 . 1 1 6 6 ASN HA H 1 4.780 . . . . . . A 6 ASN HA . 25845 1 10 . 1 1 7 7 GLY H H 1 8.723 . . . . . . A 7 GLY H . 25845 1 11 . 1 1 8 8 ARG H H 1 7.495 . . . . . . A 8 ARG H . 25845 1 12 . 1 1 8 8 ARG HA H 1 4.100 . . . . . . A 8 ARG HA . 25845 1 13 . 1 1 9 9 THR H H 1 8.352 . . . . . . A 9 THR H . 25845 1 14 . 1 1 9 9 THR HA H 1 4.232 . . . . . . A 9 THR HA . 25845 1 15 . 1 1 9 9 THR HB H 1 4.193 . . . . . . A 9 THR HB . 25845 1 16 . 1 1 10 10 ASP H H 1 8.660 . . . . . . A 10 ASP H . 25845 1 17 . 1 1 11 11 LEU H H 1 7.838 . . . . . . A 11 LEU H . 25845 1 18 . 1 1 11 11 LEU HA H 1 4.173 . . . . . . A 11 LEU HA . 25845 1 19 . 1 1 12 12 GLY H H 1 8.206 . . . . . . A 12 GLY H . 25845 1 20 . 1 1 13 13 THR H H 1 8.453 . . . . . . A 13 THR H . 25845 1 21 . 1 1 13 13 THR HA H 1 4.293 . . . . . . A 13 THR HA . 25845 1 22 . 1 1 13 13 THR HB H 1 2.725 . . . . . . A 13 THR HB . 25845 1 23 . 1 1 14 14 LEU H H 1 7.907 . . . . . . A 14 LEU H . 25845 1 24 . 1 1 14 14 LEU HA H 1 4.139 . . . . . . A 14 LEU HA . 25845 1 25 . 1 1 14 14 LEU HG H 1 1.261 . . . . . . A 14 LEU HG . 25845 1 26 . 1 1 15 15 LEU H H 1 7.702 . . . . . . A 15 LEU H . 25845 1 27 . 1 1 15 15 LEU HA H 1 4.251 . . . . . . A 15 LEU HA . 25845 1 28 . 1 1 16 16 PHE H H 1 7.917 . . . . . . A 16 PHE H . 25845 1 29 . 1 1 16 16 PHE HA H 1 4.894 . . . . . . A 16 PHE HA . 25845 1 30 . 1 1 17 17 ARG H H 1 8.345 . . . . . . A 17 ARG H . 25845 1 31 . 1 1 17 17 ARG HA H 1 4.434 . . . . . . A 17 ARG HA . 25845 1 32 . 1 1 18 18 CYS H H 1 8.325 . . . . . . A 18 CYS H . 25845 1 33 . 1 1 18 18 CYS HA H 1 4.810 . . . . . . A 18 CYS HA . 25845 1 34 . 1 1 19 19 ARG H H 1 9.352 . . . . . . A 19 ARG H . 25845 1 35 . 1 1 19 19 ARG HA H 1 4.343 . . . . . . A 19 ARG HA . 25845 1 36 . 1 1 20 20 ARG H H 1 8.007 . . . . . . A 20 ARG H . 25845 1 37 . 1 1 20 20 ARG HA H 1 4.646 . . . . . . A 20 ARG HA . 25845 1 38 . 1 1 21 21 ASP H H 1 9.164 . . . . . . A 21 ASP H . 25845 1 39 . 1 1 21 21 ASP HA H 1 4.058 . . . . . . A 21 ASP HA . 25845 1 40 . 1 1 22 22 SER H H 1 8.133 . . . . . . A 22 SER H . 25845 1 41 . 1 1 22 22 SER HA H 1 4.206 . . . . . . A 22 SER HA . 25845 1 42 . 1 1 23 23 ASP H H 1 7.653 . . . . . . A 23 ASP H . 25845 1 43 . 1 1 23 23 ASP HA H 1 4.547 . . . . . . A 23 ASP HA . 25845 1 44 . 1 1 24 24 CYS H H 1 7.828 . . . . . . A 24 CYS H . 25845 1 45 . 1 1 24 24 CYS HA H 1 4.524 . . . . . . A 24 CYS HA . 25845 1 46 . 1 1 25 25 PRO HA H 1 4.402 . . . . . . A 25 PRO HA . 25845 1 47 . 1 1 26 26 GLY H H 1 8.385 . . . . . . A 26 GLY H . 25845 1 48 . 1 1 27 27 ALA H H 1 8.256 . . . . . . A 27 ALA H . 25845 1 49 . 1 1 27 27 ALA HA H 1 4.285 . . . . . . A 27 ALA HA . 25845 1 50 . 1 1 28 28 CYS H H 1 8.083 . . . . . . A 28 CYS H . 25845 1 51 . 1 1 28 28 CYS HA H 1 4.482 . . . . . . A 28 CYS HA . 25845 1 52 . 1 1 29 29 ILE H H 1 8.357 . . . . . . A 29 ILE H . 25845 1 53 . 1 1 29 29 ILE HA H 1 4.268 . . . . . . A 29 ILE HA . 25845 1 54 . 1 1 29 29 ILE HB H 1 1.779 . . . . . . A 29 ILE HB . 25845 1 55 . 1 1 30 30 CYS H H 1 8.964 . . . . . . A 30 CYS H . 25845 1 56 . 1 1 30 30 CYS HA H 1 4.780 . . . . . . A 30 CYS HA . 25845 1 57 . 1 1 31 31 ARG H H 1 8.054 . . . . . . A 31 ARG H . 25845 1 58 . 1 1 31 31 ARG HA H 1 4.285 . . . . . . A 31 ARG HA . 25845 1 59 . 1 1 32 32 GLY H H 1 8.782 . . . . . . A 32 GLY H . 25845 1 60 . 1 1 33 33 ASN H H 1 7.652 . . . . . . A 33 ASN H . 25845 1 61 . 1 1 33 33 ASN HA H 1 4.560 . . . . . . A 33 ASN HA . 25845 1 62 . 1 1 34 34 GLY H H 1 8.227 . . . . . . A 34 GLY H . 25845 1 63 . 1 1 35 35 TYR H H 1 7.271 . . . . . . A 35 TYR H . 25845 1 64 . 1 1 35 35 TYR HA H 1 5.297 . . . . . . A 35 TYR HA . 25845 1 65 . 1 1 36 36 CYS H H 1 8.829 . . . . . . A 36 CYS H . 25845 1 66 . 1 1 36 36 CYS HA H 1 5.275 . . . . . . A 36 CYS HA . 25845 1 67 . 1 1 37 37 GLY H H 1 9.541 . . . . . . A 37 GLY H . 25845 1 stop_ save_