################################### # 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 34203 _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 ROESY' . . . 34203 1 2 '2D 1H-1H TOCSY' . . . 34203 1 3 '2D 1H-13C HSQC (edited)' . . . 34203 1 4 '2D 1H-13C HMBC' . . . 34203 1 5 '2D 1H-15N HMQC (sofast)' . . . 34203 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 LYS HA H 1 3.94 0.02 . 1 . . . . A 1 LYS HA . 34203 1 2 . 1 1 1 1 LYS HB2 H 1 1.79 0.02 . 2 . . . . A 1 LYS HB2 . 34203 1 3 . 1 1 1 1 LYS HB3 H 1 1.79 0.02 . 2 . . . . A 1 LYS HB3 . 34203 1 4 . 1 1 1 1 LYS HG2 H 1 1.34 0.02 . 2 . . . . A 1 LYS HG2 . 34203 1 5 . 1 1 1 1 LYS HG3 H 1 1.34 0.02 . 2 . . . . A 1 LYS HG3 . 34203 1 6 . 1 1 1 1 LYS HD2 H 1 1.60 0.02 . 2 . . . . A 1 LYS HD2 . 34203 1 7 . 1 1 1 1 LYS HD3 H 1 1.60 0.02 . 2 . . . . A 1 LYS HD3 . 34203 1 8 . 1 1 1 1 LYS HE2 H 1 2.90 0.02 . 2 . . . . A 1 LYS HE2 . 34203 1 9 . 1 1 1 1 LYS HE3 H 1 2.90 0.02 . 2 . . . . A 1 LYS HE3 . 34203 1 10 . 1 1 1 1 LYS C C 13 172.35 0.10 . 1 . . . . A 1 LYS C . 34203 1 11 . 1 1 1 1 LYS CA C 13 55.54 0.10 . 1 . . . . A 1 LYS CA . 34203 1 12 . 1 1 1 1 LYS CB C 13 33.20 0.10 . 1 . . . . A 1 LYS CB . 34203 1 13 . 1 1 1 1 LYS CG C 13 23.79 0.10 . 1 . . . . A 1 LYS CG . 34203 1 14 . 1 1 1 1 LYS CD C 13 29.13 0.10 . 1 . . . . A 1 LYS CD . 34203 1 15 . 1 1 1 1 LYS CE C 13 41.90 0.10 . 1 . . . . A 1 LYS CE . 34203 1 16 . 1 1 2 2 ARG H H 1 8.66 0.02 . 1 . . . . A 2 ARG H . 34203 1 17 . 1 1 2 2 ARG HA H 1 4.50 0.02 . 1 . . . . A 2 ARG HA . 34203 1 18 . 1 1 2 2 ARG HB2 H 1 1.62 0.02 . 2 . . . . A 2 ARG HB2 . 34203 1 19 . 1 1 2 2 ARG HB3 H 1 1.62 0.02 . 2 . . . . A 2 ARG HB3 . 34203 1 20 . 1 1 2 2 ARG HG2 H 1 1.54 0.02 . 2 . . . . A 2 ARG HG2 . 34203 1 21 . 1 1 2 2 ARG HG3 H 1 1.54 0.02 . 2 . . . . A 2 ARG HG3 . 34203 1 22 . 1 1 2 2 ARG HD2 H 1 2.91 0.02 . 2 . . . . A 2 ARG HD2 . 34203 1 23 . 1 1 2 2 ARG HD3 H 1 2.98 0.02 . 2 . . . . A 2 ARG HD3 . 34203 1 24 . 1 1 2 2 ARG HE H 1 7.01 0.02 . 1 . . . . A 2 ARG HE . 34203 1 25 . 1 1 2 2 ARG C C 13 173.33 0.10 . 1 . . . . A 2 ARG C . 34203 1 26 . 1 1 2 2 ARG CA C 13 54.20 0.10 . 1 . . . . A 2 ARG CA . 34203 1 27 . 1 1 2 2 ARG CB C 13 30.00 0.10 . 1 . . . . A 2 ARG CB . 34203 1 28 . 1 1 2 2 ARG CG C 13 26.68 0.10 . 1 . . . . A 2 ARG CG . 34203 1 29 . 1 1 2 2 ARG CD C 13 43.27 0.10 . 1 . . . . A 2 ARG CD . 34203 1 30 . 1 1 2 2 ARG N N 15 125.23 0.05 . 1 . . . . A 2 ARG N . 34203 1 31 . 1 1 2 2 ARG NE N 15 84.66 0.05 . 1 . . . . A 2 ARG NE . 34203 1 32 . 1 1 3 3 PRO HB2 H 1 1.79 0.02 . 2 . . . . A 3 PRO HB2 . 34203 1 33 . 1 1 3 3 PRO HB3 H 1 2.28 0.02 . 2 . . . . A 3 PRO HB3 . 34203 1 34 . 1 1 3 3 PRO HG2 H 1 1.92 0.02 . 2 . . . . A 3 PRO HG2 . 34203 1 35 . 1 1 3 3 PRO HG3 H 1 1.92 0.02 . 2 . . . . A 3 PRO HG3 . 34203 1 36 . 1 1 3 3 PRO HD2 H 1 3.39 0.02 . 2 . . . . A 3 PRO HD2 . 34203 1 37 . 1 1 3 3 PRO HD3 H 1 3.74 0.02 . 2 . . . . A 3 PRO HD3 . 34203 1 38 . 1 1 3 3 PRO C C 13 174.38 0.10 . 1 . . . . A 3 PRO C . 34203 1 39 . 1 1 3 3 PRO CB C 13 30.70 0.10 . 1 . . . . A 3 PRO CB . 34203 1 40 . 1 1 3 3 PRO CG C 13 27.34 0.10 . 1 . . . . A 3 PRO CG . 34203 1 41 . 1 1 3 3 PRO CD C 13 50.61 0.10 . 1 . . . . A 3 PRO CD . 34203 1 42 . 1 1 4 4 PRO HA H 1 4.30 0.02 . 1 . . . . A 4 PRO HA . 34203 1 43 . 1 1 4 4 PRO HB2 H 1 1.80 0.02 . 2 . . . . A 4 PRO HB2 . 34203 1 44 . 1 1 4 4 PRO HB3 H 1 2.19 0.02 . 2 . . . . A 4 PRO HB3 . 34203 1 45 . 1 1 4 4 PRO HG2 H 1 1.94 0.02 . 2 . . . . A 4 PRO HG2 . 34203 1 46 . 1 1 4 4 PRO HG3 H 1 1.94 0.02 . 2 . . . . A 4 PRO HG3 . 34203 1 47 . 1 1 4 4 PRO HD2 H 1 3.56 0.02 . 2 . . . . A 4 PRO HD2 . 34203 1 48 . 1 1 4 4 PRO HD3 H 1 3.71 0.02 . 2 . . . . A 4 PRO HD3 . 34203 1 49 . 1 1 4 4 PRO C C 13 177.40 0.10 . 1 . . . . A 4 PRO C . 34203 1 50 . 1 1 4 4 PRO CA C 13 63.33 0.10 . 1 . . . . A 4 PRO CA . 34203 1 51 . 1 1 4 4 PRO CB C 13 31.91 0.10 . 1 . . . . A 4 PRO CB . 34203 1 52 . 1 1 4 4 PRO CG C 13 27.38 0.10 . 1 . . . . A 4 PRO CG . 34203 1 53 . 1 1 4 4 PRO CD C 13 50.40 0.10 . 1 . . . . A 4 PRO CD . 34203 1 54 . 1 1 5 5 GLY H H 1 8.35 0.02 . 1 . . . . A 5 GLY H . 34203 1 55 . 1 1 5 5 GLY HA2 H 1 3.74 0.02 . 2 . . . . A 5 GLY HA2 . 34203 1 56 . 1 1 5 5 GLY HA3 H 1 3.84 0.02 . 2 . . . . A 5 GLY HA3 . 34203 1 57 . 1 1 5 5 GLY C C 13 173.67 0.10 . 1 . . . . A 5 GLY C . 34203 1 58 . 1 1 5 5 GLY CA C 13 45.01 0.10 . 1 . . . . A 5 GLY CA . 34203 1 59 . 1 1 5 5 GLY N N 15 109.11 0.05 . 1 . . . . A 5 GLY N . 34203 1 60 . 1 1 6 6 PHE H H 1 7.89 0.02 . 1 . . . . A 6 PHE H . 34203 1 61 . 1 1 6 6 PHE HA H 1 4.45 0.02 . 1 . . . . A 6 PHE HA . 34203 1 62 . 1 1 6 6 PHE HB2 H 1 2.94 0.02 . 2 . . . . A 6 PHE HB2 . 34203 1 63 . 1 1 6 6 PHE HB3 H 1 2.94 0.02 . 2 . . . . A 6 PHE HB3 . 34203 1 64 . 1 1 6 6 PHE HD1 H 1 7.11 0.02 . 3 . . . . A 6 PHE HD1 . 34203 1 65 . 1 1 6 6 PHE HD2 H 1 7.11 0.02 . 3 . . . . A 6 PHE HD2 . 34203 1 66 . 1 1 6 6 PHE HE1 H 1 7.22 0.02 . 3 . . . . A 6 PHE HE1 . 34203 1 67 . 1 1 6 6 PHE HE2 H 1 7.22 0.02 . 3 . . . . A 6 PHE HE2 . 34203 1 68 . 1 1 6 6 PHE C C 13 175.25 0.10 . 1 . . . . A 6 PHE C . 34203 1 69 . 1 1 6 6 PHE CA C 13 57.87 0.10 . 1 . . . . A 6 PHE CA . 34203 1 70 . 1 1 6 6 PHE CB C 13 39.80 0.10 . 1 . . . . A 6 PHE CB . 34203 1 71 . 1 1 6 6 PHE CD1 C 13 131.79 0.10 . 3 . . . . A 6 PHE CD1 . 34203 1 72 . 1 1 6 6 PHE CD2 C 13 131.79 0.10 . 3 . . . . A 6 PHE CD2 . 34203 1 73 . 1 1 6 6 PHE CE1 C 13 131.35 0.10 . 3 . . . . A 6 PHE CE1 . 34203 1 74 . 1 1 6 6 PHE CE2 C 13 131.35 0.10 . 3 . . . . A 6 PHE CE2 . 34203 1 75 . 1 1 6 6 PHE N N 15 120.24 0.05 . 1 . . . . A 6 PHE N . 34203 1 76 . 1 1 7 7 SER H H 1 8.04 0.02 . 1 . . . . A 7 SER H . 34203 1 77 . 1 1 7 7 SER HA H 1 4.54 0.02 . 1 . . . . A 7 SER HA . 34203 1 78 . 1 1 7 7 SER HB2 H 1 3.61 0.02 . 2 . . . . A 7 SER HB2 . 34203 1 79 . 1 1 7 7 SER HB3 H 1 3.61 0.02 . 2 . . . . A 7 SER HB3 . 34203 1 80 . 1 1 7 7 SER C C 13 172.35 0.10 . 1 . . . . A 7 SER C . 34203 1 81 . 1 1 7 7 SER CA C 13 55.54 0.10 . 1 . . . . A 7 SER CA . 34203 1 82 . 1 1 7 7 SER CB C 13 63.70 0.10 . 1 . . . . A 7 SER CB . 34203 1 83 . 1 1 7 7 SER N N 15 119.80 0.05 . 1 . . . . A 7 SER N . 34203 1 84 . 1 1 8 8 PRO HA H 1 4.20 0.02 . 1 . . . . A 8 PRO HA . 34203 1 85 . 1 1 8 8 PRO HB2 H 1 1.71 0.02 . 2 . . . . A 8 PRO HB2 . 34203 1 86 . 1 1 8 8 PRO HB3 H 1 2.04 0.02 . 2 . . . . A 8 PRO HB3 . 34203 1 87 . 1 1 8 8 PRO HG2 H 1 1.60 0.02 . 2 . . . . A 8 PRO HG2 . 34203 1 88 . 1 1 8 8 PRO HG3 H 1 1.80 0.02 . 2 . . . . A 8 PRO HG3 . 34203 1 89 . 1 1 8 8 PRO HD2 H 1 3.46 0.02 . 2 . . . . A 8 PRO HD2 . 34203 1 90 . 1 1 8 8 PRO HD3 H 1 3.46 0.02 . 2 . . . . A 8 PRO HD3 . 34203 1 91 . 1 1 8 8 PRO C C 13 175.29 0.10 . 1 . . . . A 8 PRO C . 34203 1 92 . 1 1 8 8 PRO CA C 13 63.37 0.10 . 1 . . . . A 8 PRO CA . 34203 1 93 . 1 1 8 8 PRO CB C 13 31.72 0.10 . 1 . . . . A 8 PRO CB . 34203 1 94 . 1 1 8 8 PRO CG C 13 26.72 0.10 . 1 . . . . A 8 PRO CG . 34203 1 95 . 1 1 8 8 PRO CD C 13 50.58 0.10 . 1 . . . . A 8 PRO CD . 34203 1 96 . 1 1 9 9 PHE H H 1 7.33 0.02 . 1 . . . . A 9 PHE H . 34203 1 97 . 1 1 9 9 PHE HA H 1 4.32 0.02 . 1 . . . . A 9 PHE HA . 34203 1 98 . 1 1 9 9 PHE HB2 H 1 2.84 0.02 . 2 . . . . A 9 PHE HB2 . 34203 1 99 . 1 1 9 9 PHE HB3 H 1 3.04 0.02 . 2 . . . . A 9 PHE HB3 . 34203 1 100 . 1 1 9 9 PHE HD1 H 1 7.13 0.02 . 3 . . . . A 9 PHE HD1 . 34203 1 101 . 1 1 9 9 PHE HD2 H 1 7.13 0.02 . 3 . . . . A 9 PHE HD2 . 34203 1 102 . 1 1 9 9 PHE HE1 H 1 7.24 0.02 . 3 . . . . A 9 PHE HE1 . 34203 1 103 . 1 1 9 9 PHE HE2 H 1 7.24 0.02 . 3 . . . . A 9 PHE HE2 . 34203 1 104 . 1 1 9 9 PHE C C 13 180.03 0.10 . 1 . . . . A 9 PHE C . 34203 1 105 . 1 1 9 9 PHE CA C 13 58.65 0.10 . 1 . . . . A 9 PHE CA . 34203 1 106 . 1 1 9 9 PHE CB C 13 40.16 0.10 . 1 . . . . A 9 PHE CB . 34203 1 107 . 1 1 9 9 PHE CD1 C 13 131.95 0.10 . 3 . . . . A 9 PHE CD1 . 34203 1 108 . 1 1 9 9 PHE CD2 C 13 131.95 0.10 . 3 . . . . A 9 PHE CD2 . 34203 1 109 . 1 1 9 9 PHE CE1 C 13 131.27 0.10 . 3 . . . . A 9 PHE CE1 . 34203 1 110 . 1 1 9 9 PHE CE2 C 13 131.27 0.10 . 3 . . . . A 9 PHE CE2 . 34203 1 111 . 1 1 9 9 PHE N N 15 123.46 0.05 . 1 . . . . A 9 PHE N . 34203 1 stop_ save_