################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15620 _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 $chemical_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 NOESY' . . . 15620 1 2 '2D 1H-1H ROESY' . . . 15620 1 3 '2D 1H-1H TOCSY' . . . 15620 1 4 '2D DQF-COSY' . . . 15620 1 5 '2D 1H-1H NOESY' . . . 15620 1 6 '2D 1H-1H ROESY' . . . 15620 1 7 '2D 1H-1H TOCSY' . . . 15620 1 8 '2D 1H-13C HSQC' . . . 15620 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.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 PCA HA H 1 4.35 0.01 . 1 . . . . 1 GLU HA . 15620 1 2 . 1 1 1 1 PCA HB2 H 1 2.53 0.01 . 2 . . . . 1 GLU HB2 . 15620 1 3 . 1 1 1 1 PCA HB3 H 1 2.53 0.01 . 2 . . . . 1 GLU HB3 . 15620 1 4 . 1 1 1 1 PCA HG2 H 1 2.4 0.01 . 2 . . . . 1 GLU HG2 . 15620 1 5 . 1 1 1 1 PCA HG3 H 1 2.4 0.01 . 2 . . . . 1 GLU HG3 . 15620 1 6 . 1 1 1 1 PCA CA C 13 59.3 0.1 . 1 . . . . 1 GLU CA . 15620 1 7 . 1 1 1 1 PCA CB C 13 27.9 0.1 . 1 . . . . 1 GLU CB . 15620 1 8 . 1 1 1 1 PCA CG C 13 31.8 0.1 . 1 . . . . 1 GLU CG . 15620 1 9 . 1 1 2 2 LEU H H 1 8.4 0.01 . 1 . . . . 2 LEU H . 15620 1 10 . 1 1 2 2 LEU HA H 1 4.4 0.01 . 1 . . . . 2 LEU HA . 15620 1 11 . 1 1 2 2 LEU HB2 H 1 1.52 0.01 . 2 . . . . 2 LEU HB2 . 15620 1 12 . 1 1 2 2 LEU HB3 H 1 1.62 0.01 . 2 . . . . 2 LEU HB3 . 15620 1 13 . 1 1 2 2 LEU HG H 1 1.6 0.01 . 1 . . . . 2 LEU HG . 15620 1 14 . 1 1 2 2 LEU CA C 13 55.1 0.1 . 1 . . . . 2 LEU CA . 15620 1 15 . 1 1 2 2 LEU CB C 13 42.2 0.1 . 1 . . . . 2 LEU CB . 15620 1 16 . 1 1 2 2 LEU CD1 C 13 24.7 0.1 . 2 . . . . 2 LEU CD1 . 15620 1 17 . 1 1 2 2 LEU CD2 C 13 23.3 0.1 . 2 . . . . 2 LEU CD2 . 15620 1 18 . 1 1 2 2 LEU CG C 13 27 0.1 . 1 . . . . 2 LEU CG . 15620 1 19 . 1 1 3 3 THR H H 1 8.07 0.01 . 1 . . . . 3 THR H . 15620 1 20 . 1 1 3 3 THR HA H 1 4.28 0.01 . 1 . . . . 3 THR HA . 15620 1 21 . 1 1 3 3 THR HB H 1 4.1 0.01 . 1 . . . . 3 THR HB . 15620 1 22 . 1 1 3 3 THR CA C 13 61.3 0.1 . 1 . . . . 3 THR CA . 15620 1 23 . 1 1 3 3 THR CB C 13 69.8 0.1 . 1 . . . . 3 THR CB . 15620 1 24 . 1 1 3 3 THR CG2 C 13 21.3 0.1 . 1 . . . . 3 THR CG2 . 15620 1 25 . 1 1 4 4 PHE H H 1 8.28 0.01 . 1 . . . . 4 PHE H . 15620 1 26 . 1 1 4 4 PHE HA H 1 4.67 0.01 . 1 . . . . 4 PHE HA . 15620 1 27 . 1 1 4 4 PHE HB2 H 1 3.01 0.01 . 2 . . . . 4 PHE HB2 . 15620 1 28 . 1 1 4 4 PHE HB3 H 1 3.05 0.01 . 2 . . . . 4 PHE HB3 . 15620 1 29 . 1 1 4 4 PHE HD1 H 1 7.17 0.01 . 3 . . . . 4 PHE HD1 . 15620 1 30 . 1 1 4 4 PHE HD2 H 1 7.17 0.01 . 3 . . . . 4 PHE HD2 . 15620 1 31 . 1 1 4 4 PHE HE1 H 1 7.29 0.01 . 3 . . . . 4 PHE HE1 . 15620 1 32 . 1 1 4 4 PHE HE2 H 1 7.29 0.01 . 3 . . . . 4 PHE HE2 . 15620 1 33 . 1 1 4 4 PHE HZ H 1 7.28 0.01 . 1 . . . . 4 PHE HZ . 15620 1 34 . 1 1 4 4 PHE CA C 13 57.2 0.1 . 1 . . . . 4 PHE CA . 15620 1 35 . 1 1 4 4 PHE CB C 13 39.8 0.1 . 1 . . . . 4 PHE CB . 15620 1 36 . 1 1 4 4 PHE CD1 C 13 131.8 0.1 . 3 . . . . 4 PHE CD1 . 15620 1 37 . 1 1 4 4 PHE CD2 C 13 131.8 0.1 . 3 . . . . 4 PHE CD2 . 15620 1 38 . 1 1 4 4 PHE CE1 C 13 131.3 0.1 . 3 . . . . 4 PHE CE1 . 15620 1 39 . 1 1 4 4 PHE CE2 C 13 131.3 0.1 . 3 . . . . 4 PHE CE2 . 15620 1 40 . 1 1 4 4 PHE CZ C 13 129.8 0.1 . 1 . . . . 4 PHE CZ . 15620 1 41 . 1 1 5 5 THR H H 1 8.11 0.01 . 1 . . . . 5 THR H . 15620 1 42 . 1 1 5 5 THR HA H 1 4.51 0.01 . 1 . . . . 5 THR HA . 15620 1 43 . 1 1 5 5 THR HB H 1 4.02 0.01 . 1 . . . . 5 THR HB . 15620 1 44 . 1 1 5 5 THR CA C 13 59.1 0.1 . 1 . . . . 5 THR CA . 15620 1 45 . 1 1 5 5 THR CB C 13 69.7 0.1 . 1 . . . . 5 THR CB . 15620 1 46 . 1 1 5 5 THR CG2 C 13 21.1 0.1 . 1 . . . . 5 THR CG2 . 15620 1 47 . 1 1 6 6 PRO HA H 1 4.2 0.01 . 1 . . . . 6 PRO HA . 15620 1 48 . 1 1 6 6 PRO HB2 H 1 1.5 0.01 . 2 . . . . 6 PRO HB2 . 15620 1 49 . 1 1 6 6 PRO HB3 H 1 2.04 0.01 . 2 . . . . 6 PRO HB3 . 15620 1 50 . 1 1 6 6 PRO HD2 H 1 3.6 0.01 . 2 . . . . 6 PRO HD2 . 15620 1 51 . 1 1 6 6 PRO HD3 H 1 3.6 0.01 . 2 . . . . 6 PRO HD3 . 15620 1 52 . 1 1 6 6 PRO HG2 H 1 1.87 0.01 . 2 . . . . 6 PRO HG2 . 15620 1 53 . 1 1 6 6 PRO HG3 H 1 1.87 0.01 . 2 . . . . 6 PRO HG3 . 15620 1 54 . 1 1 6 6 PRO CA C 13 63 0.1 . 1 . . . . 6 PRO CA . 15620 1 55 . 1 1 6 6 PRO CB C 13 31.8 0.1 . 1 . . . . 6 PRO CB . 15620 1 56 . 1 1 6 6 PRO CD C 13 50.9 0.1 . 1 . . . . 6 PRO CD . 15620 1 57 . 1 1 6 6 PRO CG C 13 27.2 0.1 . 1 . . . . 6 PRO CG . 15620 1 58 . 1 1 7 7 ASN H H 1 8.38 0.01 . 1 . . . . 7 ASN H . 15620 1 59 . 1 1 7 7 ASN HA H 1 4.6 0.01 . 1 . . . . 7 ASN HA . 15620 1 60 . 1 1 7 7 ASN HB2 H 1 2.71 0.01 . 2 . . . . 7 ASN HB2 . 15620 1 61 . 1 1 7 7 ASN HB3 H 1 2.77 0.01 . 2 . . . . 7 ASN HB3 . 15620 1 62 . 1 1 7 7 ASN HD21 H 1 7.57 0.01 . 2 . . . . 7 ASN HD21 . 15620 1 63 . 1 1 7 7 ASN HD22 H 1 6.89 0.01 . 2 . . . . 7 ASN HD22 . 15620 1 64 . 1 1 7 7 ASN CA C 13 52.9 0.1 . 1 . . . . 7 ASN CA . 15620 1 65 . 1 1 7 7 ASN CB C 13 38.4 0.1 . 1 . . . . 7 ASN CB . 15620 1 66 . 1 1 8 8 TRP H H 1 8.02 0.01 . 1 . . . . 8 TRP H . 15620 1 67 . 1 1 8 8 TRP HA H 1 4.66 0.01 . 1 . . . . 8 TRP HA . 15620 1 68 . 1 1 8 8 TRP HB2 H 1 3.27 0.01 . 2 . . . . 8 TRP HB2 . 15620 1 69 . 1 1 8 8 TRP HB3 H 1 3.34 0.01 . 2 . . . . 8 TRP HB3 . 15620 1 70 . 1 1 8 8 TRP HD1 H 1 7.25 0.01 . 1 . . . . 8 TRP HD1 . 15620 1 71 . 1 1 8 8 TRP HE1 H 1 10.15 0.01 . 1 . . . . 8 TRP HE1 . 15620 1 72 . 1 1 8 8 TRP HE3 H 1 7.64 0.01 . 1 . . . . 8 TRP HE3 . 15620 1 73 . 1 1 8 8 TRP HH2 H 1 7.25 0.01 . 1 . . . . 8 TRP HH2 . 15620 1 74 . 1 1 8 8 TRP HZ2 H 1 7.5 0.01 . 1 . . . . 8 TRP HZ2 . 15620 1 75 . 1 1 8 8 TRP HZ3 H 1 7.17 0.01 . 1 . . . . 8 TRP HZ3 . 15620 1 76 . 1 1 8 8 TRP CA C 13 57.2 0.1 . 1 . . . . 8 TRP CA . 15620 1 77 . 1 1 8 8 TRP CB C 13 29.4 0.1 . 1 . . . . 8 TRP CB . 15620 1 78 . 1 1 8 8 TRP CD1 C 13 127.1 0.1 . 1 . . . . 8 TRP CD1 . 15620 1 79 . 1 1 8 8 TRP CE3 C 13 120.9 0.1 . 1 . . . . 8 TRP CE3 . 15620 1 80 . 1 1 8 8 TRP CH2 C 13 124.7 0.1 . 1 . . . . 8 TRP CH2 . 15620 1 81 . 1 1 8 8 TRP CZ2 C 13 114.5 0.1 . 1 . . . . 8 TRP CZ2 . 15620 1 82 . 1 1 8 8 TRP CZ3 C 13 122 0.1 . 1 . . . . 8 TRP CZ3 . 15620 1 83 . 1 1 9 9 GLY H H 1 8.26 0.01 . 1 . . . . 9 GLY H . 15620 1 84 . 1 1 9 9 GLY HA2 H 1 3.83 0.01 . 2 . . . . 9 GLY HA2 . 15620 1 85 . 1 1 9 9 GLY HA3 H 1 3.91 0.01 . 2 . . . . 9 GLY HA3 . 15620 1 86 . 1 1 9 9 GLY CA C 13 45.2 0.1 . 1 . . . . 9 GLY CA . 15620 1 87 . 1 1 10 10 THR H H 1 7.97 0.01 . 1 . . . . 10 THR H . 15620 1 88 . 1 1 10 10 THR HA H 1 4.3 0.01 . 1 . . . . 10 THR HA . 15620 1 89 . 1 1 10 10 THR HB H 1 4.28 0.01 . 1 . . . . 10 THR HB . 15620 1 90 . 1 1 10 10 THR CA C 13 61.3 0.1 . 1 . . . . 10 THR CA . 15620 1 91 . 1 1 10 10 THR CB C 13 69.5 0.1 . 1 . . . . 10 THR CB . 15620 1 92 . 1 1 10 10 THR CG2 C 13 21.3 0.1 . 1 . . . . 10 THR CG2 . 15620 1 stop_ save_