################################### # 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 52496 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 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 $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 '1D 1H' . . . 52496 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 $software_1 . . 52496 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 GLY HA2 H 1 3.62 0.02 . 2 . . . . . 1 GLY HA2 . 52496 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.62 0.02 . 2 . . . . . 1 GLY HA3 . 52496 1 3 . 1 . 1 1 1 GLY CA C 13 40.6 0.2 . 1 . . . . . 1 GLY CA . 52496 1 4 . 1 . 1 2 2 TYR H H 1 7.45 0.02 . 1 . . . . . 2 TYR H . 52496 1 5 . 1 . 1 2 2 TYR HA H 1 4.84 0.02 . 1 . . . . . 2 TYR HA . 52496 1 6 . 1 . 1 2 2 TYR HB2 H 1 2.85 0.02 . 2 . . . . . 2 TYR HB2 . 52496 1 7 . 1 . 1 2 2 TYR HB3 H 1 2.97 0.02 . 2 . . . . . 2 TYR HB3 . 52496 1 8 . 1 . 1 2 2 TYR HD1 H 1 7.06 0.02 . 3 . . . . . 2 TYR HD1 . 52496 1 9 . 1 . 1 2 2 TYR HD2 H 1 7.06 0.02 . 3 . . . . . 2 TYR HD2 . 52496 1 10 . 1 . 1 2 2 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 2 TYR HE1 . 52496 1 11 . 1 . 1 2 2 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 2 TYR HE2 . 52496 1 12 . 1 . 1 2 2 TYR CA C 13 51.1 0.2 . 1 . . . . . 2 TYR CA . 52496 1 13 . 1 . 1 2 2 TYR CB C 13 36.3 0.2 . 1 . . . . . 2 TYR CB . 52496 1 14 . 1 . 1 2 2 TYR CD1 C 13 130.6 0.2 . 3 . . . . . 2 TYR CD1 . 52496 1 15 . 1 . 1 2 2 TYR CD2 C 13 130.6 0.2 . 3 . . . . . 2 TYR CD2 . 52496 1 16 . 1 . 1 2 2 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 2 TYR CE1 . 52496 1 17 . 1 . 1 2 2 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 2 TYR CE2 . 52496 1 18 . 1 . 1 2 2 TYR N N 15 120.8 0.2 . 1 . . . . . 2 TYR N . 52496 1 19 . 1 . 1 3 3 CPI HA H 1 5.10 0.02 . 1 . . . . . 3 CPI HA . 52496 1 20 . 1 . 1 3 3 CPI HB2 H 1 1.20 0.02 . 2 . . . . . 3 CPI HB2 . 52496 1 21 . 1 . 1 3 3 CPI HB3 H 1 2.17 0.02 . 2 . . . . . 3 CPI HB3 . 52496 1 22 . 1 . 1 3 3 CPI HG2 H 1 1.42 0.02 . 2 . . . . . 3 CPI HG2 . 52496 1 23 . 1 . 1 3 3 CPI HG3 H 1 1.32 0.02 . 2 . . . . . 3 CPI HG3 . 52496 1 24 . 1 . 1 3 3 CPI HD2 H 1 0.74 0.02 . 2 . . . . . 3 CPI HD2 . 52496 1 25 . 1 . 1 3 3 CPI HD3 H 1 1.41 0.02 . 2 . . . . . 3 CPI HD3 . 52496 1 26 . 1 . 1 3 3 CPI HE2 H 1 3.70 0.02 . 2 . . . . . 3 CPI HE2 . 52496 1 27 . 1 . 1 3 3 CPI HE3 H 1 2.88 0.02 . 2 . . . . . 3 CPI HE3 . 52496 1 28 . 1 . 1 3 3 CPI CA C 13 52.4 0.2 . 1 . . . . . 3 CPI CA . 52496 1 29 . 1 . 1 3 3 CPI CB C 13 24.8 0.2 . 1 . . . . . 3 CPI CB . 52496 1 30 . 1 . 1 3 3 CPI CG C 13 20.3 0.2 . 1 . . . . . 3 CPI CG . 52496 1 31 . 1 . 1 3 3 CPI CD C 13 24.6 0.2 . 1 . . . . . 3 CPI CD . 52496 1 32 . 1 . 1 3 3 CPI CE C 13 43.7 0.2 . 1 . . . . . 3 CPI CE . 52496 1 33 . 1 . 1 4 4 TYR H H 1 6.95 0.02 . 1 . . . . . 4 TYR H . 52496 1 34 . 1 . 1 4 4 TYR HA H 1 4.90 0.02 . 1 . . . . . 4 TYR HA . 52496 1 35 . 1 . 1 4 4 TYR HB2 H 1 2.85 0.02 . 2 . . . . . 4 TYR HB2 . 52496 1 36 . 1 . 1 4 4 TYR HB3 H 1 2.85 0.02 . 2 . . . . . 4 TYR HB3 . 52496 1 37 . 1 . 1 4 4 TYR HD1 H 1 7.00 0.02 . 3 . . . . . 4 TYR HD1 . 52496 1 38 . 1 . 1 4 4 TYR HD2 H 1 7.00 0.02 . 3 . . . . . 4 TYR HD2 . 52496 1 39 . 1 . 1 4 4 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 4 TYR HE1 . 52496 1 40 . 1 . 1 4 4 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 4 TYR HE2 . 52496 1 41 . 1 . 1 4 4 TYR CA C 13 50.8 0.2 . 1 . . . . . 4 TYR CA . 52496 1 42 . 1 . 1 4 4 TYR CB C 13 37.3 0.2 . 1 . . . . . 4 TYR CB . 52496 1 43 . 1 . 1 4 4 TYR CD1 C 13 130.7 0.2 . 3 . . . . . 4 TYR CD1 . 52496 1 44 . 1 . 1 4 4 TYR CD2 C 13 130.7 0.2 . 3 . . . . . 4 TYR CD2 . 52496 1 45 . 1 . 1 4 4 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 4 TYR CE1 . 52496 1 46 . 1 . 1 4 4 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 4 TYR CE2 . 52496 1 47 . 1 . 1 4 4 TYR N N 15 115.8 0.2 . 1 . . . . . 4 TYR N . 52496 1 48 . 1 . 1 5 5 CPI HA H 1 4.90 0.02 . 1 . . . . . 5 CPI HA . 52496 1 49 . 1 . 1 5 5 CPI HB2 H 1 1.46 0.02 . 2 . . . . . 5 CPI HB2 . 52496 1 50 . 1 . 1 5 5 CPI HB3 H 1 1.99 0.02 . 2 . . . . . 5 CPI HB3 . 52496 1 51 . 1 . 1 5 5 CPI HG2 H 1 1.47 0.02 . 2 . . . . . 5 CPI HG2 . 52496 1 52 . 1 . 1 5 5 CPI HG3 H 1 1.23 0.02 . 2 . . . . . 5 CPI HG3 . 52496 1 53 . 1 . 1 5 5 CPI HD2 H 1 0.93 0.02 . 2 . . . . . 5 CPI HD2 . 52496 1 54 . 1 . 1 5 5 CPI HD3 H 1 1.49 0.02 . 2 . . . . . 5 CPI HD3 . 52496 1 55 . 1 . 1 5 5 CPI HE2 H 1 3.64 0.02 . 2 . . . . . 5 CPI HE2 . 52496 1 56 . 1 . 1 5 5 CPI HE3 H 1 3.35 0.02 . 2 . . . . . 5 CPI HE3 . 52496 1 57 . 1 . 1 5 5 CPI CA C 13 52.5 0.2 . 1 . . . . . 5 CPI CA . 52496 1 58 . 1 . 1 5 5 CPI CB C 13 26.8 0.2 . 1 . . . . . 5 CPI CB . 52496 1 59 . 1 . 1 5 5 CPI CG C 13 19.7 0.2 . 1 . . . . . 5 CPI CG . 52496 1 60 . 1 . 1 5 5 CPI CD C 13 24.2 0.2 . 1 . . . . . 5 CPI CD . 52496 1 61 . 1 . 1 5 5 CPI CE C 13 43.7 0.2 . 1 . . . . . 5 CPI CE . 52496 1 62 . 1 . 1 6 6 TYR H H 1 8.21 0.02 . 1 . . . . . 6 TYR H . 52496 1 63 . 1 . 1 6 6 TYR HA H 1 4.73 0.02 . 1 . . . . . 6 TYR HA . 52496 1 64 . 1 . 1 6 6 TYR HB2 H 1 2.86 0.02 . 2 . . . . . 6 TYR HB2 . 52496 1 65 . 1 . 1 6 6 TYR HB3 H 1 2.86 0.02 . 2 . . . . . 6 TYR HB3 . 52496 1 66 . 1 . 1 6 6 TYR HD1 H 1 7.04 0.02 . 3 . . . . . 6 TYR HD1 . 52496 1 67 . 1 . 1 6 6 TYR HD2 H 1 7.04 0.02 . 3 . . . . . 6 TYR HD2 . 52496 1 68 . 1 . 1 6 6 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 6 TYR HE1 . 52496 1 69 . 1 . 1 6 6 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 6 TYR HE2 . 52496 1 70 . 1 . 1 6 6 TYR CA C 13 51.3 0.2 . 1 . . . . . 6 TYR CA . 52496 1 71 . 1 . 1 6 6 TYR CB C 13 36.0 0.2 . 1 . . . . . 6 TYR CB . 52496 1 72 . 1 . 1 6 6 TYR CD1 C 13 130.7 0.2 . 3 . . . . . 6 TYR CD1 . 52496 1 73 . 1 . 1 6 6 TYR CD2 C 13 130.7 0.2 . 3 . . . . . 6 TYR CD2 . 52496 1 74 . 1 . 1 6 6 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 6 TYR CE1 . 52496 1 75 . 1 . 1 6 6 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 6 TYR CE2 . 52496 1 76 . 1 . 1 6 6 TYR N N 15 121.9 0.2 . 1 . . . . . 6 TYR N . 52496 1 77 . 1 . 1 7 7 CPI HA H 1 4.98 0.02 . 1 . . . . . 7 CPI HA . 52496 1 78 . 1 . 1 7 7 CPI HB2 H 1 1.13 0.02 . 2 . . . . . 7 CPI HB2 . 52496 1 79 . 1 . 1 7 7 CPI HB3 H 1 2.17 0.02 . 2 . . . . . 7 CPI HB3 . 52496 1 80 . 1 . 1 7 7 CPI HG2 H 1 1.40 0.02 . 2 . . . . . 7 CPI HG2 . 52496 1 81 . 1 . 1 7 7 CPI HG3 H 1 1.19 0.02 . 2 . . . . . 7 CPI HG3 . 52496 1 82 . 1 . 1 7 7 CPI HD2 H 1 0.41 0.02 . 2 . . . . . 7 CPI HD2 . 52496 1 83 . 1 . 1 7 7 CPI HD3 H 1 1.29 0.02 . 2 . . . . . 7 CPI HD3 . 52496 1 84 . 1 . 1 7 7 CPI HE2 H 1 3.61 0.02 . 2 . . . . . 7 CPI HE2 . 52496 1 85 . 1 . 1 7 7 CPI HE3 H 1 2.93 0.02 . 2 . . . . . 7 CPI HE3 . 52496 1 86 . 1 . 1 7 7 CPI CA C 13 52.5 0.2 . 1 . . . . . 7 CPI CA . 52496 1 87 . 1 . 1 7 7 CPI CB C 13 24.9 0.2 . 1 . . . . . 7 CPI CB . 52496 1 88 . 1 . 1 7 7 CPI CG C 13 20.1 0.2 . 1 . . . . . 7 CPI CG . 52496 1 89 . 1 . 1 7 7 CPI CD C 13 24.3 0.2 . 1 . . . . . 7 CPI CD . 52496 1 90 . 1 . 1 7 7 CPI CE C 13 43.7 0.2 . 1 . . . . . 7 CPI CE . 52496 1 91 . 1 . 1 8 8 NME HN1 H 1 5.63 0.02 . 2 . . . . . 8 NH2 H1 . 52496 1 92 . 1 . 1 8 8 NME HN2 H 1 6.78 0.02 . 2 . . . . . 8 NH2 H2 . 52496 1 93 . 1 . 1 8 8 NME N N 15 99.3 0.2 . 1 . . . . . 8 NH2 N . 52496 1 stop_ save_