################################### # 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 27873 _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 $reference_label_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 3 '2D 1H-1H NOESY' . . . 27873 1 4 '2D 1H-1H TOCSY' . . . 27873 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 2 2 ARG H H 1 8.24 0.00 . 1 . . . . . 1 ARG H . 27873 1 2 . 1 1 2 2 ARG HA H 1 4.16 0.01 . 1 . . . . . 1 ARG HA . 27873 1 3 . 1 1 2 2 ARG HB2 H 1 1.60 0.00 . 1 . . . . . 1 ARG HB1 . 27873 1 4 . 1 1 2 2 ARG HB3 H 1 1.71 0.00 . 1 . . . . . 1 ARG HB2 . 27873 1 5 . 1 1 2 2 ARG HG2 H 1 1.49 0.01 . 1 . . . . . 1 ARG HG1 . 27873 1 6 . 1 1 2 2 ARG HG3 H 1 1.51 0.01 . 1 . . . . . 1 ARG HG2 . 27873 1 7 . 1 1 2 2 ARG HD2 H 1 3.05 0.01 . 1 . . . . . 1 ARG HD1 . 27873 1 8 . 1 1 2 2 ARG HD3 H 1 3.05 0.01 . 1 . . . . . 1 ARG HD2 . 27873 1 9 . 1 1 2 2 ARG HE H 1 7.10 0.01 . 1 . . . . . 1 ARG HE . 27873 1 10 . 1 1 3 3 GLY H H 1 8.32 0.00 . 1 . . . . . 2 GLY H . 27873 1 11 . 1 1 3 3 GLY HA2 H 1 3.74 0.02 . 1 . . . . . 2 GLY HA1 . 27873 1 12 . 1 1 3 3 GLY HA3 H 1 3.81 0.01 . 1 . . . . . 2 GLY HA2 . 27873 1 13 . 1 1 4 4 GLU H H 1 8.07 0.01 . 1 . . . . . 3 GLU H . 27873 1 14 . 1 1 4 4 GLU HA H 1 4.03 0.02 . 1 . . . . . 3 GLU HA . 27873 1 15 . 1 1 4 4 GLU HB2 H 1 1.78 0.02 . 1 . . . . . 3 GLU HB1 . 27873 1 16 . 1 1 4 4 GLU HB3 H 1 1.88 0.02 . 1 . . . . . 3 GLU HB2 . 27873 1 17 . 1 1 4 4 GLU HG2 H 1 2.09 0.02 . 1 . . . . . 3 GLU HG1 . 27873 1 18 . 1 1 4 4 GLU HG3 H 1 2.09 0.02 . 1 . . . . . 3 GLU HG2 . 27873 1 19 . 1 1 5 5 MED H H 1 8.16 0.00 . 1 . . . . . 4 MED H . 27873 1 20 . 1 1 5 5 MED HA H 1 4.25 0.01 . 1 . . . . . 4 MED HA . 27873 1 21 . 1 1 5 5 MED HB2 H 1 1.88 0.02 . 1 . . . . . 4 MED HB1 . 27873 1 22 . 1 1 5 5 MED HB3 H 1 1.94 0.01 . 1 . . . . . 4 MED HB2 . 27873 1 23 . 1 1 5 5 MED HG2 H 1 2.29 0.01 . 1 . . . . . 4 MED HG1 . 27873 1 24 . 1 1 5 5 MED HG3 H 1 2.35 0.01 . 1 . . . . . 4 MED HG2 . 27873 1 25 . 1 1 6 6 ASN H H 1 8.29 0.00 . 1 . . . . . 5 ASN H . 27873 1 26 . 1 1 6 6 ASN HA H 1 4.67 0.01 . 1 . . . . . 5 ASN HA . 27873 1 27 . 1 1 6 6 ASN HB2 H 1 2.68 0.02 . 1 . . . . . 5 ASN HB1 . 27873 1 28 . 1 1 6 6 ASN HB3 H 1 2.74 0.01 . 1 . . . . . 5 ASN HB2 . 27873 1 29 . 1 1 6 6 ASN HD21 H 1 6.85 0.00 . 1 . . . . . 5 ASN HD21 . 27873 1 30 . 1 1 6 6 ASN HD22 H 1 7.41 0.00 . 1 . . . . . 5 ASN HD22 . 27873 1 31 . 1 1 7 7 DLE H H 1 8.16 0.00 . 1 . . . . . 6 DLE H . 27873 1 32 . 1 1 7 7 DLE HA H 1 4.28 0.01 . 1 . . . . . 6 DLE HA . 27873 1 33 . 1 1 7 7 DLE HB2 H 1 1.56 0.01 . 1 . . . . . 6 DLE HB1 . 27873 1 34 . 1 1 7 7 DLE HB3 H 1 1.58 0.01 . 1 . . . . . 6 DLE HB2 . 27873 1 35 . 1 1 7 7 DLE HG H 1 1.52 0.01 . 1 . . . . . 6 DLE HG . 27873 1 36 . 1 1 7 7 DLE HD11 H 1 0.79 0.01 . 2 . . . . . 6 DLE HD1* . 27873 1 37 . 1 1 7 7 DLE HD12 H 1 0.79 0.01 . 2 . . . . . 6 DLE HD1* . 27873 1 38 . 1 1 7 7 DLE HD13 H 1 0.79 0.01 . 2 . . . . . 6 DLE HD1* . 27873 1 39 . 1 1 7 7 DLE HD21 H 1 0.83 0.01 . 2 . . . . . 6 DLE HD2* . 27873 1 40 . 1 1 7 7 DLE HD22 H 1 0.83 0.01 . 2 . . . . . 6 DLE HD2* . 27873 1 41 . 1 1 7 7 DLE HD23 H 1 0.83 0.01 . 2 . . . . . 6 DLE HD2* . 27873 1 42 . 1 1 8 8 CYS H H 1 8.60 0.01 . 1 . . . . . 7 CYS H . 27873 1 43 . 1 1 8 8 CYS HA H 1 4.62 0.01 . 1 . . . . . 7 CYS HA . 27873 1 44 . 1 1 8 8 CYS HB2 H 1 2.80 0.02 . 1 . . . . . 7 CYS HB1 . 27873 1 45 . 1 1 8 8 CYS HB3 H 1 3.00 0.01 . 1 . . . . . 7 CYS HB2 . 27873 1 46 . 1 1 9 9 DTR H H 1 8.22 0.00 . 1 . . . . . 8 DTR H . 27873 1 47 . 1 1 9 9 DTR HA H 1 4.50 0.02 . 1 . . . . . 8 DTR HA . 27873 1 48 . 1 1 9 9 DTR HB2 H 1 3.19 0.01 . 1 . . . . . 8 DTR HB1 . 27873 1 49 . 1 1 9 9 DTR HB3 H 1 3.19 0.01 . 1 . . . . . 8 DTR HB2 . 27873 1 50 . 1 1 9 9 DTR HD1 H 1 7.12 0.02 . 1 . . . . . 8 DTR HD1 . 27873 1 51 . 1 1 9 9 DTR HE1 H 1 10.13 0.00 . 1 . . . . . 8 DTR HE1 . 27873 1 52 . 1 1 9 9 DTR HE3 H 1 7.48 0.01 . 1 . . . . . 8 DTR HE3 . 27873 1 53 . 1 1 9 9 DTR HZ2 H 1 7.42 0.00 . 1 . . . . . 8 DTR HZ2 . 27873 1 54 . 1 1 9 9 DTR HZ3 H 1 7.04 0.01 . 1 . . . . . 8 DTR HZ3 . 27873 1 55 . 1 1 9 9 DTR HH2 H 1 7.12 0.02 . 1 . . . . . 8 DTR HH2 . 27873 1 56 . 1 1 10 10 MET H H 1 8.18 0.01 . 1 . . . . . 9 MET H . 27873 1 57 . 1 1 10 10 MET HA H 1 4.10 0.02 . 1 . . . . . 9 MET HA . 27873 1 58 . 1 1 10 10 MET HB2 H 1 1.45 0.02 . 1 . . . . . 9 MET HB1 . 27873 1 59 . 1 1 10 10 MET HB3 H 1 1.53 0.03 . 1 . . . . . 9 MET HB2 . 27873 1 60 . 1 1 10 10 MET HG2 H 1 1.66 0.02 . 1 . . . . . 9 MET HG1 . 27873 1 61 . 1 1 10 10 MET HG3 H 1 1.78 0.01 . 1 . . . . . 9 MET HG2 . 27873 1 62 . 1 1 11 11 ASN H H 1 8.05 0.01 . 1 . . . . . 10 ASN H . 27873 1 63 . 1 1 11 11 ASN HA H 1 4.51 0.01 . 1 . . . . . 10 ASN HA . 27873 1 64 . 1 1 11 11 ASN HB2 H 1 2.66 0.01 . 1 . . . . . 10 ASN HB1 . 27873 1 65 . 1 1 11 11 ASN HB3 H 1 2.73 0.01 . 1 . . . . . 10 ASN HB2 . 27873 1 66 . 1 1 11 11 ASN HD21 H 1 6.84 0.00 . 1 . . . . . 10 ASN HD21 . 27873 1 67 . 1 1 11 11 ASN HD22 H 1 7.44 0.00 . 1 . . . . . 10 ASN HD22 . 27873 1 68 . 1 1 12 12 GLU H H 1 8.26 0.01 . 1 . . . . . 11 GLU H . 27873 1 69 . 1 1 12 12 GLU HA H 1 4.00 0.02 . 1 . . . . . 11 GLU HA . 27873 1 70 . 1 1 12 12 GLU HB2 H 1 1.76 0.02 . 1 . . . . . 11 GLU HB1 . 27873 1 71 . 1 1 12 12 GLU HB3 H 1 1.78 0.01 . 1 . . . . . 11 GLU HB2 . 27873 1 72 . 1 1 12 12 GLU HG2 H 1 1.98 0.03 . 1 . . . . . 11 GLU HG1 . 27873 1 73 . 1 1 12 12 GLU HG3 H 1 2.00 0.01 . 1 . . . . . 11 GLU HG2 . 27873 1 74 . 1 1 13 13 TYR H H 1 7.99 0.00 . 1 . . . . . 12 TYR H . 27873 1 75 . 1 1 13 13 TYR HA H 1 4.49 0.02 . 1 . . . . . 12 TYR HA . 27873 1 76 . 1 1 13 13 TYR HB2 H 1 2.84 0.01 . 1 . . . . . 12 TYR HB1 . 27873 1 77 . 1 1 13 13 TYR HB3 H 1 3.04 0.02 . 1 . . . . . 12 TYR HB2 . 27873 1 78 . 1 1 13 13 TYR HD1 H 1 6.99 0.01 . 3 . . . . . 12 TYR HD* . 27873 1 79 . 1 1 13 13 TYR HD2 H 1 6.99 0.01 . 3 . . . . . 12 TYR HD* . 27873 1 80 . 1 1 13 13 TYR HE1 H 1 6.72 0.01 . 3 . . . . . 12 TYR HE* . 27873 1 81 . 1 1 13 13 TYR HE2 H 1 6.72 0.01 . 3 . . . . . 12 TYR HE* . 27873 1 82 . 1 1 14 14 SER H H 1 7.86 0.01 . 1 . . . . . 13 SER H . 27873 1 83 . 1 1 14 14 SER HA H 1 4.29 0.01 . 1 . . . . . 13 SER HA . 27873 1 84 . 1 1 14 14 SER HB2 H 1 3.74 0.01 . 1 . . . . . 13 SER HB1 . 27873 1 85 . 1 1 14 14 SER HB3 H 1 3.75 0.01 . 1 . . . . . 13 SER HB2 . 27873 1 86 . 1 1 15 15 GLY H H 1 8.13 0.00 . 1 . . . . . 14 GLY H . 27873 1 87 . 1 1 15 15 GLY HA2 H 1 3.76 0.01 . 1 . . . . . 14 GLY HA1 . 27873 1 88 . 1 1 15 15 GLY HA3 H 1 3.88 0.02 . 1 . . . . . 14 GLY HA2 . 27873 1 89 . 1 1 16 16 TRP H H 1 7.92 0.01 . 1 . . . . . 15 TRP H . 27873 1 90 . 1 1 16 16 TRP HA H 1 4.59 0.02 . 1 . . . . . 15 TRP HA . 27873 1 91 . 1 1 16 16 TRP HB2 H 1 3.13 0.02 . 1 . . . . . 15 TRP HB1 . 27873 1 92 . 1 1 16 16 TRP HB3 H 1 3.19 0.01 . 1 . . . . . 15 TRP HB2 . 27873 1 93 . 1 1 16 16 TRP HD1 H 1 7.12 0.02 . 1 . . . . . 15 TRP HD1 . 27873 1 94 . 1 1 16 16 TRP HE1 H 1 10.04 0.00 . 1 . . . . . 15 TRP HE1 . 27873 1 95 . 1 1 16 16 TRP HE3 H 1 7.49 0.01 . 1 . . . . . 15 TRP HE3 . 27873 1 96 . 1 1 16 16 TRP HZ2 H 1 7.40 0.00 . 1 . . . . . 15 TRP HZ2 . 27873 1 97 . 1 1 16 16 TRP HZ3 H 1 7.01 0.01 . 1 . . . . . 15 TRP HZ3 . 27873 1 98 . 1 1 16 16 TRP HH2 H 1 7.13 0.02 . 1 . . . . . 15 TRP HH2 . 27873 1 99 . 1 1 17 17 DCY H H 1 8.00 0.01 . 1 . . . . . 16 DCY H . 27873 1 100 . 1 1 17 17 DCY HA H 1 4.48 0.01 . 1 . . . . . 16 DCY HA . 27873 1 101 . 1 1 17 17 DCY HB2 H 1 2.66 0.01 . 1 . . . . . 16 DCY HB1 . 27873 1 102 . 1 1 17 17 DCY HB3 H 1 2.86 0.01 . 1 . . . . . 16 DCY HB2 . 27873 1 103 . 1 1 18 18 MET H H 1 8.39 0.00 . 1 . . . . . 17 MET H . 27873 1 104 . 1 1 18 18 MET HA H 1 4.32 0.01 . 1 . . . . . 17 MET HA . 27873 1 105 . 1 1 18 18 MET HB2 H 1 1.93 0.01 . 1 . . . . . 17 MET HB1 . 27873 1 106 . 1 1 18 18 MET HB3 H 1 1.99 0.01 . 1 . . . . . 17 MET HB2 . 27873 1 107 . 1 1 18 18 MET HG2 H 1 2.44 0.01 . 1 . . . . . 17 MET HG1 . 27873 1 108 . 1 1 18 18 MET HG3 H 1 2.50 0.01 . 1 . . . . . 17 MET HG2 . 27873 1 109 . 1 1 19 19 DSG H H 1 8.35 0.01 . 1 . . . . . 18 DSG H . 27873 1 110 . 1 1 19 19 DSG HA H 1 4.54 0.01 . 1 . . . . . 18 DSG HA . 27873 1 111 . 1 1 19 19 DSG HB2 H 1 2.63 0.03 . 1 . . . . . 18 DSG HB1 . 27873 1 112 . 1 1 19 19 DSG HB3 H 1 2.70 0.02 . 1 . . . . . 18 DSG HB2 . 27873 1 113 . 1 1 19 19 DSG HD21 H 1 6.80 0.01 . 1 . . . . . 18 DSG HD21 . 27873 1 114 . 1 1 19 19 DSG HD22 H 1 7.39 0.01 . 1 . . . . . 18 DSG HD22 . 27873 1 115 . 1 1 20 20 LEU H H 1 8.00 0.00 . 1 . . . . . 19 LEU H . 27873 1 116 . 1 1 20 20 LEU HA H 1 4.22 0.02 . 1 . . . . . 19 LEU HA . 27873 1 117 . 1 1 20 20 LEU HB2 H 1 1.50 0.01 . 1 . . . . . 19 LEU HB1 . 27873 1 118 . 1 1 20 20 LEU HB3 H 1 1.54 0.01 . 1 . . . . . 19 LEU HB2 . 27873 1 119 . 1 1 20 20 LEU HG H 1 1.46 0.02 . 1 . . . . . 19 LEU HG . 27873 1 120 . 1 1 20 20 LEU HD11 H 1 0.75 0.02 . 2 . . . . . 19 LEU HD1* . 27873 1 121 . 1 1 20 20 LEU HD12 H 1 0.75 0.02 . 2 . . . . . 19 LEU HD1* . 27873 1 122 . 1 1 20 20 LEU HD13 H 1 0.75 0.02 . 2 . . . . . 19 LEU HD1* . 27873 1 123 . 1 1 20 20 LEU HD21 H 1 0.78 0.01 . 2 . . . . . 19 LEU HD2* . 27873 1 124 . 1 1 20 20 LEU HD22 H 1 0.78 0.01 . 2 . . . . . 19 LEU HD2* . 27873 1 125 . 1 1 20 20 LEU HD23 H 1 0.78 0.01 . 2 . . . . . 19 LEU HD2* . 27873 1 126 . 1 1 21 21 DLY H H 1 8.16 0.00 . 1 . . . . . 20 DLY H . 27873 1 127 . 1 1 21 21 DLY HA H 1 4.17 0.01 . 1 . . . . . 20 DLY HA . 27873 1 128 . 1 1 21 21 DLY HB2 H 1 1.71 0.02 . 1 . . . . . 20 DLY HB1 . 27873 1 129 . 1 1 21 21 DLY HB3 H 1 1.74 0.01 . 1 . . . . . 20 DLY HB2 . 27873 1 130 . 1 1 21 21 DLY HG2 H 1 1.20 0.01 . 1 . . . . . 20 DLY HG1 . 27873 1 131 . 1 1 21 21 DLY HG3 H 1 1.28 0.02 . 1 . . . . . 20 DLY HG2 . 27873 1 132 . 1 1 21 21 DLY HD2 H 1 1.64 0.00 . 1 . . . . . 20 DLY HD1 . 27873 1 133 . 1 1 21 21 DLY HD3 H 1 1.65 0.00 . 1 . . . . . 20 DLY HD2 . 27873 1 134 . 1 1 21 21 DLY HE2 H 1 2.84 0.00 . 1 . . . . . 20 DLY HE1 . 27873 1 135 . 1 1 21 21 DLY HE3 H 1 2.84 0.00 . 1 . . . . . 20 DLY HE2 . 27873 1 136 . 1 1 22 22 MET H H 1 8.24 0.00 . 1 . . . . . 21 MET H . 27873 1 137 . 1 1 22 22 MET HA H 1 4.38 0.01 . 1 . . . . . 21 MET HA . 27873 1 138 . 1 1 22 22 MET HB2 H 1 1.87 0.02 . 1 . . . . . 21 MET HB1 . 27873 1 139 . 1 1 22 22 MET HB3 H 1 2.02 0.01 . 1 . . . . . 21 MET HB2 . 27873 1 140 . 1 1 22 22 MET HG2 H 1 2.37 0.02 . 1 . . . . . 21 MET HG1 . 27873 1 141 . 1 1 22 22 MET HG3 H 1 2.47 0.01 . 1 . . . . . 21 MET HG2 . 27873 1 142 . 1 1 23 23 GLY H H 1 8.22 0.00 . 1 . . . . . 22 GLY H . 27873 1 143 . 1 1 23 23 GLY HA2 H 1 3.81 0.01 . 1 . . . . . 22 GLY HA1 . 27873 1 144 . 1 1 23 23 GLY HA3 H 1 3.82 0.02 . 1 . . . . . 22 GLY HA2 . 27873 1 145 . 1 1 24 24 ARG H H 1 8.09 0.00 . 1 . . . . . 23 ARG H . 27873 1 146 . 1 1 24 24 ARG HA H 1 4.19 0.02 . 1 . . . . . 23 ARG HA . 27873 1 147 . 1 1 24 24 ARG HB2 H 1 1.61 0.02 . 1 . . . . . 23 ARG HB1 . 27873 1 148 . 1 1 24 24 ARG HB3 H 1 1.75 0.01 . 1 . . . . . 23 ARG HB2 . 27873 1 149 . 1 1 24 24 ARG HG2 H 1 1.49 0.02 . 1 . . . . . 23 ARG HG1 . 27873 1 150 . 1 1 24 24 ARG HG3 H 1 1.51 0.01 . 1 . . . . . 23 ARG HG2 . 27873 1 151 . 1 1 24 24 ARG HD2 H 1 3.05 0.01 . 1 . . . . . 23 ARG HD1 . 27873 1 152 . 1 1 24 24 ARG HD3 H 1 3.05 0.01 . 1 . . . . . 23 ARG HD2 . 27873 1 153 . 1 1 24 24 ARG HE H 1 7.03 0.00 . 1 . . . . . 23 ARG HE . 27873 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27873 _Assigned_chem_shift_list.ID 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 $reference_label_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 ; There are two rows that could not be assigned to a specific atom: 12 TYR C 13 38.31 0.00 12 TYR C 13 42.09 0.00 ; _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-13C HSQC' . . . 27873 2 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 2 2 ARG CA C 13 56.51 0.00 . 1 . . . . . 1 ARG CA . 27873 2 2 . 1 1 2 2 ARG CB C 13 30.85 0.00 . 1 . . . . . 1 ARG CB . 27873 2 3 . 1 1 2 2 ARG CG C 13 27.05 0.00 . 1 . . . . . 1 ARG CG . 27873 2 4 . 1 1 2 2 ARG CD C 13 43.35 0.00 . 1 . . . . . 1 ARG CD . 27873 2 5 . 1 1 3 3 GLY CA C 13 45.31 0.00 . 1 . . . . . 2 GLY CA . 27873 2 6 . 1 1 4 4 GLU CA C 13 56.57 0.00 . 1 . . . . . 3 GLU CA . 27873 2 7 . 1 1 4 4 GLU CB C 13 30.29 0.00 . 1 . . . . . 3 GLU CB . 27873 2 8 . 1 1 4 4 GLU CG C 13 35.62 0.00 . 1 . . . . . 3 GLU CG . 27873 2 9 . 1 1 5 5 MED CA C 13 56.01 0.00 . 1 . . . . . 4 MED CA . 27873 2 10 . 1 1 5 5 MED CB C 13 32.59 0.02 . 1 . . . . . 4 MED CB . 27873 2 11 . 1 1 5 5 MED CG C 13 31.98 0.01 . 1 . . . . . 4 MED CG . 27873 2 12 . 1 1 6 6 ASN CA C 13 53.31 0.00 . 1 . . . . . 5 ASN CA . 27873 2 13 . 1 1 6 6 ASN CB C 13 39.33 0.00 . 1 . . . . . 5 ASN CB . 27873 2 14 . 1 1 7 7 DLE CA C 13 55.80 0.00 . 1 . . . . . 6 DLE CA . 27873 2 15 . 1 1 7 7 DLE CB C 13 42.29 0.00 . 1 . . . . . 6 DLE CB . 27873 2 16 . 1 1 7 7 DLE CG C 13 27.06 0.00 . 1 . . . . . 6 DLE CG . 27873 2 17 . 1 1 7 7 DLE CD1 C 13 24.93 0.00 . 1 . . . . . 6 DLE CD1 . 27873 2 18 . 1 1 7 7 DLE CD2 C 13 24.92 0.00 . 1 . . . . . 6 DLE CD2 . 27873 2 19 . 1 1 8 8 CYS CA C 13 55.41 0.00 . 1 . . . . . 7 CYS CA . 27873 2 20 . 1 1 8 8 CYS CB C 13 41.14 0.00 . 1 . . . . . 7 CYS CB . 27873 2 21 . 1 1 9 9 DTR CA C 13 58.34 0.00 . 1 . . . . . 8 DTR CA . 27873 2 22 . 1 1 9 9 DTR CB C 13 29.70 0.00 . 1 . . . . . 8 DTR CB . 27873 2 23 . 1 1 9 9 DTR CD1 C 13 127.14 0.00 . 1 . . . . . 8 DTR CD1 . 27873 2 24 . 1 1 9 9 DTR CE3 C 13 120.95 0.00 . 1 . . . . . 8 DTR CE3 . 27873 2 25 . 1 1 9 9 DTR CZ2 C 13 114.75 0.00 . 1 . . . . . 8 DTR CZ2 . 27873 2 26 . 1 1 9 9 DTR CZ3 C 13 122.09 0.00 . 1 . . . . . 8 DTR CZ3 . 27873 2 27 . 1 1 9 9 DTR CH2 C 13 124.71 0.00 . 1 . . . . . 8 DTR CH2 . 27873 2 28 . 1 1 10 10 MET CA C 13 55.61 0.00 . 1 . . . . . 9 MET CA . 27873 2 29 . 1 1 10 10 MET CB C 13 27.03 0.01 . 1 . . . . . 9 MET CB . 27873 2 30 . 1 1 10 10 MET CG C 13 31.31 0.00 . 1 . . . . . 9 MET CG . 27873 2 31 . 1 1 11 11 ASN CA C 13 53.59 0.00 . 1 . . . . . 10 ASN CA . 27873 2 32 . 1 1 11 11 ASN CB C 13 39.17 0.00 . 1 . . . . . 10 ASN CB . 27873 2 33 . 1 1 12 12 GLU CA C 13 57.31 0.00 . 1 . . . . . 11 GLU CA . 27873 2 34 . 1 1 12 12 GLU CB C 13 30.95 0.00 . 1 . . . . . 11 GLU CB . 27873 2 35 . 1 1 12 12 GLU CG C 13 35.33 0.00 . 1 . . . . . 11 GLU CG . 27873 2 36 . 1 1 13 13 TYR CA C 13 58.08 0.00 . 1 . . . . . 12 TYR CA . 27873 2 37 . 1 1 13 13 TYR CB C 13 38.29 0.02 . 1 . . . . . 12 TYR CB . 27873 2 38 . 1 1 13 13 TYR CD1 C 13 133.15 0.00 . 3 . . . . . 12 TYR CD* . 27873 2 39 . 1 1 13 13 TYR CD2 C 13 133.15 0.00 . 3 . . . . . 12 TYR CD* . 27873 2 40 . 1 1 13 13 TYR CE1 C 13 118.31 0.00 . 3 . . . . . 12 TYR CE* . 27873 2 41 . 1 1 13 13 TYR CE2 C 13 118.31 0.00 . 3 . . . . . 12 TYR CE* . 27873 2 42 . 1 1 14 14 SER CA C 13 58.51 0.00 . 1 . . . . . 13 SER CA . 27873 2 43 . 1 1 14 14 SER CB C 13 63.91 0.00 . 1 . . . . . 13 SER CB . 27873 2 44 . 1 1 15 15 GLY CA C 13 45.86 0.00 . 1 . . . . . 14 GLY CA . 27873 2 45 . 1 1 16 16 TRP CA C 13 57.67 0.00 . 1 . . . . . 15 TRP CA . 27873 2 46 . 1 1 16 16 TRP CB C 13 29.71 0.01 . 1 . . . . . 15 TRP CB . 27873 2 47 . 1 1 16 16 TRP CD1 C 13 127.14 0.00 . 1 . . . . . 15 TRP CD1 . 27873 2 48 . 1 1 16 16 TRP CE3 C 13 121.00 0.00 . 1 . . . . . 15 TRP CE3 . 27873 2 49 . 1 1 16 16 TRP CZ2 C 13 114.70 0.00 . 1 . . . . . 15 TRP CZ2 . 27873 2 50 . 1 1 16 16 TRP CZ3 C 13 122.02 0.00 . 1 . . . . . 15 TRP CZ3 . 27873 2 51 . 1 1 16 16 TRP CH2 C 13 124.68 0.00 . 1 . . . . . 15 TRP CH2 . 27873 2 52 . 1 1 17 17 DCY CA C 13 55.53 0.00 . 1 . . . . . 16 DCY CA . 27873 2 53 . 1 1 17 17 DCY CB C 13 41.43 0.00 . 1 . . . . . 16 DCY CB . 27873 2 54 . 1 1 18 18 MET CA C 13 56.24 0.00 . 1 . . . . . 17 MET CA . 27873 2 55 . 1 1 18 18 MET CB C 13 32.70 0.01 . 1 . . . . . 17 MET CB . 27873 2 56 . 1 1 18 18 MET CG C 13 32.08 0.00 . 1 . . . . . 17 MET CG . 27873 2 57 . 1 1 19 19 DSG CA C 13 53.47 0.00 . 1 . . . . . 18 DSG CA . 27873 2 58 . 1 1 19 19 DSG CB C 13 38.92 0.00 . 1 . . . . . 18 DSG CB . 27873 2 59 . 1 1 20 20 LEU CA C 13 55.50 0.00 . 1 . . . . . 19 LEU CA . 27873 2 60 . 1 1 20 20 LEU CB C 13 42.44 0.01 . 1 . . . . . 19 LEU CB . 27873 2 61 . 1 1 20 20 LEU CG C 13 27.05 0.00 . 1 . . . . . 19 LEU CG . 27873 2 62 . 1 1 20 20 LEU CD1 C 13 23.32 0.00 . 1 . . . . . 19 LEU CD1 . 27873 2 63 . 1 1 20 20 LEU CD2 C 13 23.82 0.00 . 1 . . . . . 19 LEU CD2 . 27873 2 64 . 1 1 21 21 DLY CA C 13 56.55 0.00 . 1 . . . . . 20 DLY CA . 27873 2 65 . 1 1 21 21 DLY CB C 13 32.88 0.01 . 1 . . . . . 20 DLY CB . 27873 2 66 . 1 1 21 21 DLY CG C 13 24.95 0.00 . 1 . . . . . 20 DLY CG . 27873 2 67 . 1 1 21 21 DLY CD C 13 28.99 0.00 . 1 . . . . . 20 DLY CD . 27873 2 68 . 1 1 22 22 MET CA C 13 55.40 0.00 . 1 . . . . . 21 MET CA . 27873 2 69 . 1 1 22 22 MET CB C 13 32.65 0.01 . 1 . . . . . 21 MET CB . 27873 2 70 . 1 1 22 22 MET CG C 13 32.18 0.01 . 1 . . . . . 21 MET CG . 27873 2 71 . 1 1 23 23 GLY CA C 13 45.32 0.00 . 1 . . . . . 22 GLY CA . 27873 2 72 . 1 1 24 24 ARG CA C 13 55.76 0.00 . 1 . . . . . 23 ARG CA . 27873 2 73 . 1 1 24 24 ARG CB C 13 30.80 0.01 . 1 . . . . . 23 ARG CB . 27873 2 74 . 1 1 24 24 ARG CG C 13 27.05 0.00 . 1 . . . . . 23 ARG CG . 27873 2 75 . 1 1 24 24 ARG CD C 13 43.25 0.00 . 1 . . . . . 23 ARG CD . 27873 2 stop_ save_