################################### # 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 51608 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name u(P3-7)2 _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 '3D HNCO' . . . 51608 1 2 '3D HN(CA)CO' . . . 51608 1 3 '3D HN(CO)CA' . . . 51608 1 4 '3D HNCA' . . . 51608 1 5 '3D HN(CO)CACB' . . . 51608 1 6 '2D CACO' . . . 51608 1 7 '2D CON' . . . 51608 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 . . 51608 1 2 $software_2 . . 51608 1 3 $software_3 . . 51608 1 4 $software_4 . . 51608 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 2 2 LYS C C 13 176.692 0.000 . 1 . . . . . 2 LYS C . 51608 1 2 . 1 . 1 2 2 LYS CA C 13 56.508 0.000 . 1 . . . . . 2 LYS CA . 51608 1 3 . 1 . 1 3 3 LEU H H 1 8.626 0.001 . 1 . . . . . 3 LEU H . 51608 1 4 . 1 . 1 3 3 LEU C C 13 177.487 0.000 . 1 . . . . . 3 LEU C . 51608 1 5 . 1 . 1 3 3 LEU CA C 13 55.459 0.000 . 1 . . . . . 3 LEU CA . 51608 1 6 . 1 . 1 3 3 LEU N N 15 124.906 0.002 . 1 . . . . . 3 LEU N . 51608 1 7 . 1 . 1 4 4 ALA H H 1 8.519 0.000 . 1 . . . . . 4 ALA H . 51608 1 8 . 1 . 1 4 4 ALA C C 13 178.398 0.000 . 1 . . . . . 4 ALA C . 51608 1 9 . 1 . 1 4 4 ALA CA C 13 53.101 0.000 . 1 . . . . . 4 ALA CA . 51608 1 10 . 1 . 1 4 4 ALA N N 15 125.208 0.004 . 1 . . . . . 4 ALA N . 51608 1 11 . 1 . 1 5 5 ALA H H 1 8.384 0.001 . 1 . . . . . 5 ALA H . 51608 1 12 . 1 . 1 5 5 ALA C C 13 179.146 0.000 . 1 . . . . . 5 ALA C . 51608 1 13 . 1 . 1 5 5 ALA CA C 13 53.609 0.000 . 1 . . . . . 5 ALA CA . 51608 1 14 . 1 . 1 5 5 ALA N N 15 122.909 0.007 . 1 . . . . . 5 ALA N . 51608 1 15 . 1 . 1 6 6 LEU H H 1 8.264 0.000 . 1 . . . . . 6 LEU H . 51608 1 16 . 1 . 1 6 6 LEU C C 13 178.520 0.000 . 1 . . . . . 6 LEU C . 51608 1 17 . 1 . 1 6 6 LEU CA C 13 56.572 0.000 . 1 . . . . . 6 LEU CA . 51608 1 18 . 1 . 1 6 6 LEU N N 15 120.934 0.006 . 1 . . . . . 6 LEU N . 51608 1 19 . 1 . 1 7 7 GLN H H 1 8.298 0.001 . 1 . . . . . 7 GLN H . 51608 1 20 . 1 . 1 7 7 GLN C C 13 177.580 0.000 . 1 . . . . . 7 GLN C . 51608 1 21 . 1 . 1 7 7 GLN CA C 13 57.542 0.000 . 1 . . . . . 7 GLN CA . 51608 1 22 . 1 . 1 7 7 GLN N N 15 120.197 0.008 . 1 . . . . . 7 GLN N . 51608 1 23 . 1 . 1 8 8 ALA H H 1 8.332 0.000 . 1 . . . . . 8 ALA H . 51608 1 24 . 1 . 1 8 8 ALA C C 13 179.368 0.000 . 1 . . . . . 8 ALA C . 51608 1 25 . 1 . 1 8 8 ALA CA C 13 53.972 0.000 . 1 . . . . . 8 ALA CA . 51608 1 26 . 1 . 1 8 8 ALA N N 15 124.072 0.005 . 1 . . . . . 8 ALA N . 51608 1 27 . 1 . 1 9 9 LEU H H 1 8.102 0.000 . 1 . . . . . 9 LEU H . 51608 1 28 . 1 . 1 9 9 LEU C C 13 178.792 0.000 . 1 . . . . . 9 LEU C . 51608 1 29 . 1 . 1 9 9 LEU CA C 13 56.913 0.000 . 1 . . . . . 9 LEU CA . 51608 1 30 . 1 . 1 9 9 LEU N N 15 121.040 0.004 . 1 . . . . . 9 LEU N . 51608 1 31 . 1 . 1 10 10 GLN H H 1 8.343 0.002 . 1 . . . . . 10 GLN H . 51608 1 32 . 1 . 1 10 10 GLN C C 13 177.844 0.000 . 1 . . . . . 10 GLN C . 51608 1 33 . 1 . 1 10 10 GLN CA C 13 57.708 0.000 . 1 . . . . . 10 GLN CA . 51608 1 34 . 1 . 1 10 10 GLN N N 15 119.896 0.006 . 1 . . . . . 10 GLN N . 51608 1 35 . 1 . 1 11 11 ALA H H 1 8.203 0.000 . 1 . . . . . 11 ALA H . 51608 1 36 . 1 . 1 11 11 ALA C C 13 179.555 0.000 . 1 . . . . . 11 ALA C . 51608 1 37 . 1 . 1 11 11 ALA CA C 13 54.015 0.000 . 1 . . . . . 11 ALA CA . 51608 1 38 . 1 . 1 11 11 ALA N N 15 123.610 0.006 . 1 . . . . . 11 ALA N . 51608 1 39 . 1 . 1 12 12 LEU H H 1 8.050 0.001 . 1 . . . . . 12 LEU H . 51608 1 40 . 1 . 1 12 12 LEU C C 13 178.834 0.000 . 1 . . . . . 12 LEU C . 51608 1 41 . 1 . 1 12 12 LEU CA C 13 56.858 0.000 . 1 . . . . . 12 LEU CA . 51608 1 42 . 1 . 1 12 12 LEU N N 15 121.350 0.014 . 1 . . . . . 12 LEU N . 51608 1 43 . 1 . 1 13 13 GLN H H 1 8.329 0.001 . 1 . . . . . 13 GLN H . 51608 1 44 . 1 . 1 13 13 GLN C C 13 177.788 0.000 . 1 . . . . . 13 GLN C . 51608 1 45 . 1 . 1 13 13 GLN CA C 13 57.440 0.000 . 1 . . . . . 13 GLN CA . 51608 1 46 . 1 . 1 13 13 GLN N N 15 119.807 0.008 . 1 . . . . . 13 GLN N . 51608 1 47 . 1 . 1 14 14 ALA H H 1 8.274 0.000 . 1 . . . . . 14 ALA H . 51608 1 48 . 1 . 1 14 14 ALA C C 13 179.044 0.000 . 1 . . . . . 14 ALA C . 51608 1 49 . 1 . 1 14 14 ALA CA C 13 53.772 0.000 . 1 . . . . . 14 ALA CA . 51608 1 50 . 1 . 1 14 14 ALA N N 15 123.715 0.003 . 1 . . . . . 14 ALA N . 51608 1 51 . 1 . 1 15 15 ALA H H 1 8.102 0.000 . 1 . . . . . 15 ALA H . 51608 1 52 . 1 . 1 15 15 ALA C C 13 179.170 0.000 . 1 . . . . . 15 ALA C . 51608 1 53 . 1 . 1 15 15 ALA CA C 13 53.605 0.000 . 1 . . . . . 15 ALA CA . 51608 1 54 . 1 . 1 15 15 ALA N N 15 122.098 0.004 . 1 . . . . . 15 ALA N . 51608 1 55 . 1 . 1 16 16 GLN H H 1 8.190 0.000 . 1 . . . . . 16 GLN H . 51608 1 56 . 1 . 1 16 16 GLN C C 13 176.826 0.000 . 1 . . . . . 16 GLN C . 51608 1 57 . 1 . 1 16 16 GLN CA C 13 56.652 0.000 . 1 . . . . . 16 GLN CA . 51608 1 58 . 1 . 1 16 16 GLN N N 15 118.428 0.010 . 1 . . . . . 16 GLN N . 51608 1 59 . 1 . 1 17 17 ALA H H 1 8.119 0.000 . 1 . . . . . 17 ALA H . 51608 1 60 . 1 . 1 17 17 ALA C C 13 177.828 0.000 . 1 . . . . . 17 ALA C . 51608 1 61 . 1 . 1 17 17 ALA CA C 13 52.943 0.000 . 1 . . . . . 17 ALA CA . 51608 1 62 . 1 . 1 17 17 ALA N N 15 123.732 0.007 . 1 . . . . . 17 ALA N . 51608 1 63 . 1 . 1 18 18 ALA H H 1 8.023 0.001 . 1 . . . . . 18 ALA H . 51608 1 64 . 1 . 1 18 18 ALA C C 13 177.718 0.000 . 1 . . . . . 18 ALA C . 51608 1 65 . 1 . 1 18 18 ALA CA C 13 52.488 0.000 . 1 . . . . . 18 ALA CA . 51608 1 66 . 1 . 1 18 18 ALA N N 15 122.073 0.005 . 1 . . . . . 18 ALA N . 51608 1 67 . 1 . 1 19 19 LYS H H 1 8.089 0.001 . 1 . . . . . 19 LYS H . 51608 1 68 . 1 . 1 19 19 LYS C C 13 176.128 0.000 . 1 . . . . . 19 LYS C . 51608 1 69 . 1 . 1 19 19 LYS CA C 13 56.335 0.000 . 1 . . . . . 19 LYS CA . 51608 1 70 . 1 . 1 19 19 LYS N N 15 120.726 0.006 . 1 . . . . . 19 LYS N . 51608 1 71 . 1 . 1 20 20 LYS H H 1 8.323 0.001 . 1 . . . . . 20 LYS H . 51608 1 72 . 1 . 1 20 20 LYS C C 13 175.213 0.000 . 1 . . . . . 20 LYS C . 51608 1 73 . 1 . 1 20 20 LYS CA C 13 56.060 0.000 . 1 . . . . . 20 LYS CA . 51608 1 74 . 1 . 1 20 20 LYS N N 15 123.443 0.005 . 1 . . . . . 20 LYS N . 51608 1 75 . 1 . 1 21 21 TYR H H 1 7.851 0.001 . 1 . . . . . 21 TYR H . 51608 1 76 . 1 . 1 21 21 TYR C C 13 180.482 0.000 . 1 . . . . . 21 TYR C . 51608 1 77 . 1 . 1 21 21 TYR CA C 13 59.140 0.000 . 1 . . . . . 21 TYR CA . 51608 1 78 . 1 . 1 21 21 TYR N N 15 126.264 0.000 . 1 . . . . . 21 TYR N . 51608 1 stop_ save_