################################### # 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 51592 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name P1-5 _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 TOCSY' . . . 51592 1 2 '2D 1H-1H NOESY' . . . 51592 1 3 '2D 1H-13C HSQC' . . . 51592 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 . . 51592 1 2 $software_2 . . 51592 1 3 $software_3 . . 51592 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 3 3 PRO HA H 1 4.447 0.000 . 1 . . . . . 3 PRO HA . 51592 1 2 . 1 . 1 4 4 GLY H H 1 8.704 0.000 . 1 . . . . . 4 GLY H . 51592 1 3 . 1 . 1 4 4 GLY HA2 H 1 3.953 0.006 . 1 . . . . . 4 GLY HA2 . 51592 1 4 . 1 . 1 5 5 ALA H H 1 8.346 0.001 . 1 . . . . . 5 ALA H . 51592 1 5 . 1 . 1 5 5 ALA HA H 1 4.274 0.000 . 1 . . . . . 5 ALA HA . 51592 1 6 . 1 . 1 5 5 ALA HB1 H 1 1.428 0.000 . 1 . . . . . 5 ALA HB1 . 51592 1 7 . 1 . 1 5 5 ALA HB2 H 1 1.428 0.000 . 1 . . . . . 5 ALA HB2 . 51592 1 8 . 1 . 1 5 5 ALA HB3 H 1 1.428 0.000 . 1 . . . . . 5 ALA HB3 . 51592 1 9 . 1 . 1 5 5 ALA CA C 13 53.311 0.000 . 1 . . . . . 5 ALA CA . 51592 1 10 . 1 . 1 5 5 ALA N N 15 124.045 0.000 . 1 . . . . . 5 ALA N . 51592 1 11 . 1 . 1 6 6 SER H H 1 8.597 0.001 . 1 . . . . . 6 SER H . 51592 1 12 . 1 . 1 6 6 SER HA H 1 4.392 0.001 . 1 . . . . . 6 SER HA . 51592 1 13 . 1 . 1 6 6 SER HB2 H 1 3.895 0.000 . 2 . . . . . 6 SER HB2 . 51592 1 14 . 1 . 1 6 6 SER HB3 H 1 3.926 0.000 . 2 . . . . . 6 SER HB3 . 51592 1 15 . 1 . 1 6 6 SER CA C 13 59.026 0.000 . 1 . . . . . 6 SER CA . 51592 1 16 . 1 . 1 7 7 LEU H H 1 8.349 0.002 . 1 . . . . . 7 LEU H . 51592 1 17 . 1 . 1 7 7 LEU HA H 1 4.308 0.002 . 1 . . . . . 7 LEU HA . 51592 1 18 . 1 . 1 7 7 LEU HB2 H 1 1.645 0.000 . 1 . . . . . 7 LEU HB2 . 51592 1 19 . 1 . 1 7 7 LEU HD11 H 1 0.887 0.005 . 2 . . . . . 7 LEU HD11 . 51592 1 20 . 1 . 1 7 7 LEU HD12 H 1 0.887 0.005 . 2 . . . . . 7 LEU HD12 . 51592 1 21 . 1 . 1 7 7 LEU HD13 H 1 0.887 0.005 . 2 . . . . . 7 LEU HD13 . 51592 1 22 . 1 . 1 7 7 LEU HD21 H 1 0.943 0.005 . 2 . . . . . 7 LEU HD21 . 51592 1 23 . 1 . 1 7 7 LEU HD22 H 1 0.943 0.005 . 2 . . . . . 7 LEU HD22 . 51592 1 24 . 1 . 1 7 7 LEU HD23 H 1 0.943 0.005 . 2 . . . . . 7 LEU HD23 . 51592 1 25 . 1 . 1 7 7 LEU CA C 13 56.198 0.000 . 1 . . . . . 7 LEU CA . 51592 1 26 . 1 . 1 7 7 LEU N N 15 125.197 0.000 . 1 . . . . . 7 LEU N . 51592 1 27 . 1 . 1 8 8 LEU H H 1 8.156 0.000 . 1 . . . . . 8 LEU H . 51592 1 28 . 1 . 1 8 8 LEU HA H 1 4.255 0.002 . 1 . . . . . 8 LEU HA . 51592 1 29 . 1 . 1 8 8 LEU HB2 H 1 1.620 0.000 . 1 . . . . . 8 LEU HB2 . 51592 1 30 . 1 . 1 8 8 LEU HD11 H 1 0.934 0.001 . 2 . . . . . 8 LEU HD11 . 51592 1 31 . 1 . 1 8 8 LEU HD12 H 1 0.934 0.001 . 2 . . . . . 8 LEU HD12 . 51592 1 32 . 1 . 1 8 8 LEU HD13 H 1 0.934 0.001 . 2 . . . . . 8 LEU HD13 . 51592 1 33 . 1 . 1 8 8 LEU HD21 H 1 0.876 0.000 . 2 . . . . . 8 LEU HD21 . 51592 1 34 . 1 . 1 8 8 LEU HD22 H 1 0.876 0.000 . 2 . . . . . 8 LEU HD22 . 51592 1 35 . 1 . 1 8 8 LEU HD23 H 1 0.876 0.000 . 2 . . . . . 8 LEU HD23 . 51592 1 36 . 1 . 1 8 8 LEU CA C 13 56.187 0.000 . 1 . . . . . 8 LEU CA . 51592 1 37 . 1 . 1 8 8 LEU N N 15 121.777 0.000 . 1 . . . . . 8 LEU N . 51592 1 38 . 1 . 1 9 9 ALA H H 1 8.232 0.001 . 1 . . . . . 9 ALA H . 51592 1 39 . 1 . 1 9 9 ALA HA H 1 4.221 0.000 . 1 . . . . . 9 ALA HA . 51592 1 40 . 1 . 1 9 9 ALA HB1 H 1 1.432 0.000 . 1 . . . . . 9 ALA HB1 . 51592 1 41 . 1 . 1 9 9 ALA HB2 H 1 1.432 0.000 . 1 . . . . . 9 ALA HB2 . 51592 1 42 . 1 . 1 9 9 ALA HB3 H 1 1.432 0.000 . 1 . . . . . 9 ALA HB3 . 51592 1 43 . 1 . 1 9 9 ALA CA C 13 53.739 0.000 . 1 . . . . . 9 ALA CA . 51592 1 44 . 1 . 1 9 9 ALA N N 15 123.424 0.000 . 1 . . . . . 9 ALA N . 51592 1 45 . 1 . 1 10 10 ALA H H 1 8.224 0.003 . 1 . . . . . 10 ALA H . 51592 1 46 . 1 . 1 10 10 ALA HA H 1 4.234 0.000 . 1 . . . . . 10 ALA HA . 51592 1 47 . 1 . 1 10 10 ALA HB1 H 1 1.456 0.000 . 1 . . . . . 10 ALA HB1 . 51592 1 48 . 1 . 1 10 10 ALA HB2 H 1 1.456 0.000 . 1 . . . . . 10 ALA HB2 . 51592 1 49 . 1 . 1 10 10 ALA HB3 H 1 1.456 0.000 . 1 . . . . . 10 ALA HB3 . 51592 1 50 . 1 . 1 10 10 ALA CA C 13 53.659 0.000 . 1 . . . . . 10 ALA CA . 51592 1 51 . 1 . 1 10 10 ALA N N 15 122.502 0.000 . 1 . . . . . 10 ALA N . 51592 1 52 . 1 . 1 11 11 GLN H H 1 8.347 0.001 . 1 . . . . . 11 GLN H . 51592 1 53 . 1 . 1 11 11 GLN HA H 1 4.210 0.000 . 1 . . . . . 11 GLN HA . 51592 1 54 . 1 . 1 11 11 GLN HB2 H 1 2.137 0.004 . 1 . . . . . 11 GLN HB2 . 51592 1 55 . 1 . 1 11 11 GLN HG2 H 1 2.397 0.001 . 2 . . . . . 11 GLN HG2 . 51592 1 56 . 1 . 1 11 11 GLN HG3 H 1 2.485 0.001 . 2 . . . . . 11 GLN HG3 . 51592 1 57 . 1 . 1 11 11 GLN HE21 H 1 6.916 0.001 . 1 . . . . . 11 GLN HE21 . 51592 1 58 . 1 . 1 11 11 GLN HE22 H 1 7.621 0.000 . 1 . . . . . 11 GLN HE22 . 51592 1 59 . 1 . 1 11 11 GLN CA C 13 57.117 0.000 . 1 . . . . . 11 GLN CA . 51592 1 60 . 1 . 1 11 11 GLN N N 15 119.673 0.000 . 1 . . . . . 11 GLN N . 51592 1 61 . 1 . 1 11 11 GLN NE2 N 15 112.296 0.003 . 1 . . . . . 11 GLN NE2 . 51592 1 62 . 1 . 1 12 12 GLN H H 1 8.449 0.001 . 1 . . . . . 12 GLN H . 51592 1 63 . 1 . 1 12 12 GLN HA H 1 4.203 0.001 . 1 . . . . . 12 GLN HA . 51592 1 64 . 1 . 1 12 12 GLN HB2 H 1 2.089 0.001 . 1 . . . . . 12 GLN HB2 . 51592 1 65 . 1 . 1 12 12 GLN HG2 H 1 2.404 0.001 . 2 . . . . . 12 GLN HG2 . 51592 1 66 . 1 . 1 12 12 GLN HG3 H 1 2.463 0.000 . 2 . . . . . 12 GLN HG3 . 51592 1 67 . 1 . 1 12 12 GLN HE21 H 1 6.955 0.001 . 1 . . . . . 12 GLN HE21 . 51592 1 68 . 1 . 1 12 12 GLN HE22 H 1 7.618 0.000 . 1 . . . . . 12 GLN HE22 . 51592 1 69 . 1 . 1 12 12 GLN CA C 13 57.064 0.000 . 1 . . . . . 12 GLN CA . 51592 1 70 . 1 . 1 12 12 GLN N N 15 121.132 0.000 . 1 . . . . . 12 GLN N . 51592 1 71 . 1 . 1 12 12 GLN NE2 N 15 112.645 0.002 . 1 . . . . . 12 GLN NE2 . 51592 1 72 . 1 . 1 13 13 ALA H H 1 8.312 0.001 . 1 . . . . . 13 ALA H . 51592 1 73 . 1 . 1 13 13 ALA HA H 1 4.231 0.000 . 1 . . . . . 13 ALA HA . 51592 1 74 . 1 . 1 13 13 ALA HB1 H 1 1.435 0.000 . 1 . . . . . 13 ALA HB1 . 51592 1 75 . 1 . 1 13 13 ALA HB2 H 1 1.435 0.000 . 1 . . . . . 13 ALA HB2 . 51592 1 76 . 1 . 1 13 13 ALA HB3 H 1 1.435 0.000 . 1 . . . . . 13 ALA HB3 . 51592 1 77 . 1 . 1 13 13 ALA CA C 13 53.455 0.000 . 1 . . . . . 13 ALA CA . 51592 1 78 . 1 . 1 13 13 ALA N N 15 124.386 0.000 . 1 . . . . . 13 ALA N . 51592 1 79 . 1 . 1 14 14 ALA H H 1 8.147 0.001 . 1 . . . . . 14 ALA H . 51592 1 80 . 1 . 1 14 14 ALA HA H 1 4.230 0.000 . 1 . . . . . 14 ALA HA . 51592 1 81 . 1 . 1 14 14 ALA HB1 H 1 1.431 0.000 . 1 . . . . . 14 ALA HB1 . 51592 1 82 . 1 . 1 14 14 ALA HB2 H 1 1.431 0.000 . 1 . . . . . 14 ALA HB2 . 51592 1 83 . 1 . 1 14 14 ALA HB3 H 1 1.431 0.000 . 1 . . . . . 14 ALA HB3 . 51592 1 84 . 1 . 1 14 14 ALA CA C 13 53.316 0.000 . 1 . . . . . 14 ALA CA . 51592 1 85 . 1 . 1 14 14 ALA N N 15 122.275 0.000 . 1 . . . . . 14 ALA N . 51592 1 86 . 1 . 1 15 15 ALA H H 1 8.069 0.001 . 1 . . . . . 15 ALA H . 51592 1 87 . 1 . 1 15 15 ALA HA H 1 4.246 0.000 . 1 . . . . . 15 ALA HA . 51592 1 88 . 1 . 1 15 15 ALA HB1 H 1 1.420 0.000 . 1 . . . . . 15 ALA HB1 . 51592 1 89 . 1 . 1 15 15 ALA HB2 H 1 1.420 0.000 . 1 . . . . . 15 ALA HB2 . 51592 1 90 . 1 . 1 15 15 ALA HB3 H 1 1.420 0.000 . 1 . . . . . 15 ALA HB3 . 51592 1 91 . 1 . 1 15 15 ALA CA C 13 52.614 0.000 . 1 . . . . . 15 ALA CA . 51592 1 92 . 1 . 1 15 15 ALA N N 15 122.315 0.000 . 1 . . . . . 15 ALA N . 51592 1 93 . 1 . 1 16 16 ALA H H 1 8.045 0.002 . 1 . . . . . 16 ALA H . 51592 1 94 . 1 . 1 16 16 ALA HA H 1 4.244 0.001 . 1 . . . . . 16 ALA HA . 51592 1 95 . 1 . 1 16 16 ALA HB1 H 1 1.407 0.000 . 1 . . . . . 16 ALA HB1 . 51592 1 96 . 1 . 1 16 16 ALA HB2 H 1 1.407 0.000 . 1 . . . . . 16 ALA HB2 . 51592 1 97 . 1 . 1 16 16 ALA HB3 H 1 1.407 0.000 . 1 . . . . . 16 ALA HB3 . 51592 1 98 . 1 . 1 16 16 ALA CA C 13 52.606 0.000 . 1 . . . . . 16 ALA CA . 51592 1 99 . 1 . 1 16 16 ALA N N 15 122.579 0.000 . 1 . . . . . 16 ALA N . 51592 1 100 . 1 . 1 17 17 LYS H H 1 8.131 0.001 . 1 . . . . . 17 LYS H . 51592 1 101 . 1 . 1 17 17 LYS HA H 1 4.197 0.001 . 1 . . . . . 17 LYS HA . 51592 1 102 . 1 . 1 17 17 LYS HB2 H 1 1.715 0.000 . 1 . . . . . 17 LYS HB2 . 51592 1 103 . 1 . 1 17 17 LYS HG2 H 1 1.311 0.000 . 1 . . . . . 17 LYS HG2 . 51592 1 104 . 1 . 1 17 17 LYS HE2 H 1 2.925 0.000 . 1 . . . . . 17 LYS HE2 . 51592 1 105 . 1 . 1 17 17 LYS CA C 13 56.327 0.000 . 1 . . . . . 17 LYS CA . 51592 1 106 . 1 . 1 17 17 LYS N N 15 120.944 0.000 . 1 . . . . . 17 LYS N . 51592 1 107 . 1 . 1 18 18 LYS H H 1 8.332 0.001 . 1 . . . . . 18 LYS H . 51592 1 108 . 1 . 1 18 18 LYS HA H 1 4.285 0.001 . 1 . . . . . 18 LYS HA . 51592 1 109 . 1 . 1 18 18 LYS HB2 H 1 1.785 0.000 . 2 . . . . . 18 LYS HB2 . 51592 1 110 . 1 . 1 18 18 LYS HB3 H 1 1.657 0.000 . 2 . . . . . 18 LYS HB3 . 51592 1 111 . 1 . 1 18 18 LYS HG2 H 1 1.338 0.000 . 1 . . . . . 18 LYS HG2 . 51592 1 112 . 1 . 1 18 18 LYS HE2 H 1 2.978 0.000 . 1 . . . . . 18 LYS HE2 . 51592 1 113 . 1 . 1 18 18 LYS CA C 13 56.076 0.000 . 1 . . . . . 18 LYS CA . 51592 1 114 . 1 . 1 18 18 LYS N N 15 123.662 0.000 . 1 . . . . . 18 LYS N . 51592 1 115 . 1 . 1 19 19 TYR H H 1 7.848 0.001 . 1 . . . . . 19 TYR H . 51592 1 116 . 1 . 1 19 19 TYR HA H 1 4.373 0.001 . 1 . . . . . 19 TYR HA . 51592 1 117 . 1 . 1 19 19 TYR HB2 H 1 3.090 0.000 . 2 . . . . . 19 TYR HB2 . 51592 1 118 . 1 . 1 19 19 TYR HB3 H 1 2.858 0.000 . 2 . . . . . 19 TYR HB3 . 51592 1 119 . 1 . 1 19 19 TYR CA C 13 59.162 0.000 . 1 . . . . . 19 TYR CA . 51592 1 120 . 1 . 1 19 19 TYR N N 15 126.351 0.000 . 1 . . . . . 19 TYR N . 51592 1 stop_ save_