################################### # 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 30355 _Assigned_chem_shift_list.ID 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 '2D 1H-1H TOCSY' . . . 30355 1 2 '2D 1H-1H NOESY' . . . 30355 1 3 '2D 1H-15N HSQC' . . . 30355 1 4 '2D 1H-13C HSQC' . . . 30355 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 1 1 ASP H H 1 9.098 0.00 . . . . . . A 1 ASP H1 . 30355 1 2 . 1 1 1 1 ASP HA H 1 4.558 0.01 . . . . . . A 1 ASP HA . 30355 1 3 . 1 1 1 1 ASP HB2 H 1 2.812 0.00 . . . . . . A 1 ASP HB2 . 30355 1 4 . 1 1 1 1 ASP HB3 H 1 2.919 0.01 . . . . . . A 1 ASP HB3 . 30355 1 5 . 1 1 1 1 ASP CA C 13 53.135 0.00 . . . . . . A 1 ASP CA . 30355 1 6 . 1 1 1 1 ASP CB C 13 37.463 0.11 . . . . . . A 1 ASP CB . 30355 1 7 . 1 1 1 1 ASP N N 15 125.699 0.00 . . . . . . A 1 ASP N . 30355 1 8 . 1 1 2 2 ASP H H 1 7.846 0.00 . . . . . . A 2 ASP H . 30355 1 9 . 1 1 2 2 ASP HA H 1 4.804 0.01 . . . . . . A 2 ASP HA . 30355 1 10 . 1 1 2 2 ASP HB2 H 1 2.845 0.01 . . . . . . A 2 ASP HB2 . 30355 1 11 . 1 1 2 2 ASP HB3 H 1 3.207 0.01 . . . . . . A 2 ASP HB3 . 30355 1 12 . 1 1 2 2 ASP CA C 13 50.620 0.00 . . . . . . A 2 ASP CA . 30355 1 13 . 1 1 2 2 ASP CB C 13 38.017 0.06 . . . . . . A 2 ASP CB . 30355 1 14 . 1 1 2 2 ASP N N 15 121.477 0.00 . . . . . . A 2 ASP N . 30355 1 15 . 1 1 3 3 PRO HA H 1 4.205 0.07 . . . . . . A 3 PRO HA . 30355 1 16 . 1 1 3 3 PRO HB2 H 1 1.962 0.01 . . . . . . A 3 PRO HB2 . 30355 1 17 . 1 1 3 3 PRO HB3 H 1 2.256 0.01 . . . . . . A 3 PRO HB3 . 30355 1 18 . 1 1 3 3 PRO HG2 H 1 2.079 0.12 . . . . . . A 3 PRO HG2 . 30355 1 19 . 1 1 3 3 PRO HG3 H 1 2.079 0.12 . . . . . . A 3 PRO HG3 . 30355 1 20 . 1 1 3 3 PRO HD2 H 1 3.904 0.01 . . . . . . A 3 PRO HD2 . 30355 1 21 . 1 1 3 3 PRO HD3 H 1 3.909 0.00 . . . . . . A 3 PRO HD3 . 30355 1 22 . 1 1 3 3 PRO CA C 13 64.365 0.00 . . . . . . A 3 PRO CA . 30355 1 23 . 1 1 3 3 PRO CB C 13 32.303 0.09 . . . . . . A 3 PRO CB . 30355 1 24 . 1 1 3 3 PRO CG C 13 27.219 0.00 . . . . . . A 3 PRO CG . 30355 1 25 . 1 1 3 3 PRO CD C 13 50.741 0.02 . . . . . . A 3 PRO CD . 30355 1 26 . 1 1 4 4 THR H H 1 7.571 0.00 . . . . . . A 4 THR H . 30355 1 27 . 1 1 4 4 THR HA H 1 4.459 0.01 . . . . . . A 4 THR HA . 30355 1 28 . 1 1 4 4 THR HB H 1 3.981 0.01 . . . . . . A 4 THR HB . 30355 1 29 . 1 1 4 4 THR HG21 H 1 1.084 0.01 . . . . . . A 4 THR HG21 . 30355 1 30 . 1 1 4 4 THR HG22 H 1 1.084 0.01 . . . . . . A 4 THR HG22 . 30355 1 31 . 1 1 4 4 THR HG23 H 1 1.084 0.01 . . . . . . A 4 THR HG23 . 30355 1 32 . 1 1 4 4 THR CA C 13 59.420 0.00 . . . . . . A 4 THR CA . 30355 1 33 . 1 1 4 4 THR CB C 13 69.226 0.00 . . . . . . A 4 THR CB . 30355 1 34 . 1 1 4 4 THR CG2 C 13 21.223 0.00 . . . . . . A 4 THR CG2 . 30355 1 35 . 1 1 4 4 THR N N 15 115.145 0.00 . . . . . . A 4 THR N . 30355 1 36 . 1 1 5 5 DPR CA C 13 62.773 0.00 . . . . . . A 5 DPR CA . 30355 1 37 . 1 1 5 5 DPR CB C 13 31.912 0.00 . . . . . . A 5 DPR CB . 30355 1 38 . 1 1 5 5 DPR CD C 13 50.877 0.02 . . . . . . A 5 DPR CD . 30355 1 39 . 1 1 5 5 DPR CG C 13 28.362 0.00 . . . . . . A 5 DPR CG . 30355 1 40 . 1 1 5 5 DPR HA H 1 4.292 0.15 . . . . . . A 5 DPR HA . 30355 1 41 . 1 1 5 5 DPR HB2 H 1 2.148 0.10 . . . . . . A 5 DPR HB2 . 30355 1 42 . 1 1 5 5 DPR HD2 H 1 3.647 0.01 . . . . . . A 5 DPR HD2 . 30355 1 43 . 1 1 5 5 DPR HD3 H 1 3.813 0.01 . . . . . . A 5 DPR HD3 . 30355 1 44 . 1 1 5 5 DPR HG2 H 1 1.952 0.09 . . . . . . A 5 DPR HG2 . 30355 1 45 . 1 1 6 6 DAR H H 1 7.811 0.02 . . . . . . A 6 DAR H . 30355 1 46 . 1 1 6 6 DAR N N 15 120.633 0.00 . . . . . . A 6 DAR N . 30355 1 47 . 1 1 6 6 DAR CA C 13 58.079 0.00 . . . . . . A 6 DAR CA . 30355 1 48 . 1 1 6 6 DAR CB C 13 30.415 0.00 . . . . . . A 6 DAR CB . 30355 1 49 . 1 1 6 6 DAR CD C 13 43.355 0.00 . . . . . . A 6 DAR CD . 30355 1 50 . 1 1 6 6 DAR CG C 13 27.370 0.05 . . . . . . A 6 DAR CG . 30355 1 51 . 1 1 6 6 DAR HA H 1 4.067 0.07 . . . . . . A 6 DAR HA . 30355 1 52 . 1 1 6 6 DAR HB2 H 1 1.734 0.02 . . . . . . A 6 DAR HB2 . 30355 1 53 . 1 1 6 6 DAR HB3 H 1 1.813 0.01 . . . . . . A 6 DAR HB3 . 30355 1 54 . 1 1 6 6 DAR HD2 H 1 3.176 0.01 . . . . . . A 6 DAR HD2 . 30355 1 55 . 1 1 6 6 DAR HE H 1 7.088 0.00 . . . . . . A 6 DAR HE . 30355 1 56 . 1 1 6 6 DAR HG2 H 1 1.517 0.01 . . . . . . A 6 DAR HG2 . 30355 1 57 . 1 1 6 6 DAR HG3 H 1 1.708 0.03 . . . . . . A 6 DAR HG3 . 30355 1 58 . 1 1 6 6 DAR NE N 15 116.271 0.00 . . . . . . A 6 DAR NE . 30355 1 59 . 1 1 7 7 GLN H H 1 7.651 0.00 . . . . . . A 7 GLN H . 30355 1 60 . 1 1 7 7 GLN HA H 1 4.488 0.01 . . . . . . A 7 GLN HA . 30355 1 61 . 1 1 7 7 GLN HB2 H 1 1.921 0.01 . . . . . . A 7 GLN HB2 . 30355 1 62 . 1 1 7 7 GLN HB3 H 1 2.085 0.00 . . . . . . A 7 GLN HB3 . 30355 1 63 . 1 1 7 7 GLN HG2 H 1 2.163 0.01 . . . . . . A 7 GLN HG2 . 30355 1 64 . 1 1 7 7 GLN HG3 H 1 2.262 0.01 . . . . . . A 7 GLN HG3 . 30355 1 65 . 1 1 7 7 GLN HE21 H 1 7.457 0.00 . . . . . . A 7 GLN HE21 . 30355 1 66 . 1 1 7 7 GLN HE22 H 1 6.886 0.00 . . . . . . A 7 GLN HE22 . 30355 1 67 . 1 1 7 7 GLN CA C 13 54.308 0.00 . . . . . . A 7 GLN CA . 30355 1 68 . 1 1 7 7 GLN CB C 13 30.558 0.03 . . . . . . A 7 GLN CB . 30355 1 69 . 1 1 7 7 GLN CG C 13 33.566 0.15 . . . . . . A 7 GLN CG . 30355 1 70 . 1 1 7 7 GLN N N 15 119.460 0.00 . . . . . . A 7 GLN N . 30355 1 71 . 1 1 7 7 GLN NE2 N 15 112.397 0.00 . . . . . . A 7 GLN NE2 . 30355 1 72 . 1 1 8 8 DGN H H 1 8.286 0.00 . . . . . . A 8 DGN H . 30355 1 73 . 1 1 8 8 DGN N N 15 122.744 0.00 . . . . . . A 8 DGN N . 30355 1 74 . 1 1 8 8 DGN CA C 13 57.325 0.00 . . . . . . A 8 DGN CA . 30355 1 75 . 1 1 8 8 DGN CB C 13 29.355 2.62 . . . . . . A 8 DGN CB . 30355 1 76 . 1 1 8 8 DGN CG C 13 33.536 0.00 . . . . . . A 8 DGN CG . 30355 1 77 . 1 1 8 8 DGN HA H 1 4.032 0.01 . . . . . . A 8 DGN HA . 30355 1 78 . 1 1 8 8 DGN HB2 H 1 1.912 0.03 . . . . . . A 8 DGN HB2 . 30355 1 79 . 1 1 8 8 DGN HE21 H 1 7.523 0.00 . . . . . . A 8 DGN HE21 . 30355 1 80 . 1 1 8 8 DGN HE22 H 1 6.900 0.00 . . . . . . A 8 DGN HE22 . 30355 1 81 . 1 1 8 8 DGN HG2 H 1 2.266 0.00 . . . . . . A 8 DGN HG2 . 30355 1 82 . 1 1 8 8 DGN NE2 N 15 112.519 0.00 . . . . . . A 8 DGN NE2 . 30355 1 stop_ save_