################################### # 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 16274 _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 TOCSY' . . . 16274 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 $Felix . . 16274 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 HIS H H 1 8.02 0.02 . 1 . . . . 1 HIS H . 16274 1 2 . 1 1 1 1 HIS N N 15 121.55 0.05 . 1 . . . . 1 HIS N . 16274 1 3 . 1 1 2 2 LEU H H 1 8.68 0.02 . 1 . . . . 2 LEU H . 16274 1 4 . 1 1 2 2 LEU HA H 1 4.19 0.02 . 1 . . . . 2 LEU HA . 16274 1 5 . 1 1 2 2 LEU HB2 H 1 1.41 0.02 . 1 . . . . 2 LEU HB2 . 16274 1 6 . 1 1 2 2 LEU HB3 H 1 1.41 0.02 . 1 . . . . 2 LEU HB3 . 16274 1 7 . 1 1 2 2 LEU HD11 H 1 0.73 0.02 . 1 . . . . 2 LEU HD1 . 16274 1 8 . 1 1 2 2 LEU HD12 H 1 0.73 0.02 . 1 . . . . 2 LEU HD1 . 16274 1 9 . 1 1 2 2 LEU HD13 H 1 0.73 0.02 . 1 . . . . 2 LEU HD1 . 16274 1 10 . 1 1 2 2 LEU HD21 H 1 0.69 0.02 . 1 . . . . 2 LEU HD2 . 16274 1 11 . 1 1 2 2 LEU HD22 H 1 0.69 0.02 . 1 . . . . 2 LEU HD2 . 16274 1 12 . 1 1 2 2 LEU HD23 H 1 0.69 0.02 . 1 . . . . 2 LEU HD2 . 16274 1 13 . 1 1 2 2 LEU HG H 1 1.37 0.02 . 1 . . . . 2 LEU HG . 16274 1 14 . 1 1 2 2 LEU N N 15 126.66 0.05 . 1 . . . . 2 LEU N . 16274 1 15 . 1 1 3 3 ARG H H 1 8.54 0.02 . 1 . . . . 3 ARG H . 16274 1 16 . 1 1 3 3 ARG HA H 1 4.13 0.02 . 1 . . . . 3 ARG HA . 16274 1 17 . 1 1 3 3 ARG HB2 H 1 1.60 0.02 . 1 . . . . 3 ARG HB2 . 16274 1 18 . 1 1 3 3 ARG HB3 H 1 1.60 0.02 . 1 . . . . 3 ARG HB3 . 16274 1 19 . 1 1 3 3 ARG HD2 H 1 3.00 0.02 . 1 . . . . 3 ARG HD2 . 16274 1 20 . 1 1 3 3 ARG HD3 H 1 3.00 0.02 . 1 . . . . 3 ARG HD3 . 16274 1 21 . 1 1 3 3 ARG HG2 H 1 1.47 0.02 . 1 . . . . 3 ARG HG2 . 16274 1 22 . 1 1 3 3 ARG HG3 H 1 1.41 0.02 . 1 . . . . 3 ARG HG3 . 16274 1 23 . 1 1 3 3 ARG N N 15 125.21 0.05 . 1 . . . . 3 ARG N . 16274 1 24 . 1 1 4 4 GLN H H 1 8.47 0.02 . 1 . . . . 4 GLN H . 16274 1 25 . 1 1 4 4 GLN HA H 1 4.43 0.02 . 1 . . . . 4 GLN HA . 16274 1 26 . 1 1 4 4 GLN HB2 H 1 1.89 0.02 . 1 . . . . 4 GLN HB2 . 16274 1 27 . 1 1 4 4 GLN HB3 H 1 1.74 0.02 . 1 . . . . 4 GLN HB3 . 16274 1 28 . 1 1 4 4 GLN HG2 H 1 2.19 0.02 . 1 . . . . 4 GLN HG2 . 16274 1 29 . 1 1 4 4 GLN HG3 H 1 2.19 0.02 . 1 . . . . 4 GLN HG3 . 16274 1 30 . 1 1 4 4 GLN N N 15 125.04 0.05 . 1 . . . . 4 GLN N . 16274 1 31 . 1 1 6 6 GLY H H 1 8.38 0.02 . 1 . . . . 6 GLY H . 16274 1 32 . 1 1 6 6 GLY HA2 H 1 3.76 0.02 . 1 . . . . 6 GLY HA2 . 16274 1 33 . 1 1 6 6 GLY HA3 H 1 3.72 0.02 . 1 . . . . 6 GLY HA3 . 16274 1 34 . 1 1 6 6 GLY N N 15 110.27 0.05 . 1 . . . . 6 GLY N . 16274 1 35 . 1 1 7 7 ILE H H 1 7.87 0.02 . 1 . . . . 7 ILE H . 16274 1 36 . 1 1 7 7 ILE HA H 1 3.91 0.02 . 1 . . . . 7 ILE HA . 16274 1 37 . 1 1 7 7 ILE HB H 1 1.60 0.02 . 1 . . . . 7 ILE HB . 16274 1 38 . 1 1 7 7 ILE HD11 H 1 0.62 0.02 . 1 . . . . 7 ILE HD1 . 16274 1 39 . 1 1 7 7 ILE HD12 H 1 0.62 0.02 . 1 . . . . 7 ILE HD1 . 16274 1 40 . 1 1 7 7 ILE HD13 H 1 0.62 0.02 . 1 . . . . 7 ILE HD1 . 16274 1 41 . 1 1 7 7 ILE HG12 H 1 1.11 0.02 . 1 . . . . 7 ILE HG12 . 16274 1 42 . 1 1 7 7 ILE HG13 H 1 0.93 0.02 . 1 . . . . 7 ILE HG13 . 16274 1 43 . 1 1 7 7 ILE N N 15 121.08 0.05 . 1 . . . . 7 ILE N . 16274 1 44 . 1 1 8 8 HIS H H 1 8.55 0.02 . 1 . . . . 8 HIS H . 16274 1 45 . 1 1 8 8 HIS HA H 1 4.55 0.02 . 1 . . . . 8 HIS HA . 16274 1 46 . 1 1 8 8 HIS HB2 H 1 3.06 0.02 . 1 . . . . 8 HIS HB2 . 16274 1 47 . 1 1 8 8 HIS HB3 H 1 2.95 0.02 . 1 . . . . 8 HIS HB3 . 16274 1 48 . 1 1 8 8 HIS N N 15 124.05 0.05 . 1 . . . . 8 HIS N . 16274 1 49 . 1 1 9 9 ALA H H 1 8.29 0.02 . 1 . . . . 9 ALA H . 16274 1 50 . 1 1 9 9 ALA HA H 1 4.11 0.02 . 1 . . . . 9 ALA HA . 16274 1 51 . 1 1 9 9 ALA HB1 H 1 1.18 0.02 . 1 . . . . 9 ALA HB . 16274 1 52 . 1 1 9 9 ALA HB2 H 1 1.18 0.02 . 1 . . . . 9 ALA HB . 16274 1 53 . 1 1 9 9 ALA HB3 H 1 1.18 0.02 . 1 . . . . 9 ALA HB . 16274 1 54 . 1 1 9 9 ALA N N 15 127.05 0.05 . 1 . . . . 9 ALA N . 16274 1 55 . 1 1 10 10 ALA H H 1 8.25 0.02 . 1 . . . . 10 ALA H . 16274 1 56 . 1 1 10 10 ALA HA H 1 4.10 0.02 . 1 . . . . 10 ALA HA . 16274 1 57 . 1 1 10 10 ALA HB1 H 1 1.20 0.02 . 1 . . . . 10 ALA HB . 16274 1 58 . 1 1 10 10 ALA HB2 H 1 1.20 0.02 . 1 . . . . 10 ALA HB . 16274 1 59 . 1 1 10 10 ALA HB3 H 1 1.20 0.02 . 1 . . . . 10 ALA HB . 16274 1 60 . 1 1 11 11 LYS H H 1 8.41 0.02 . 1 . . . . 11 LYS H . 16274 1 61 . 1 1 11 11 LYS HA H 1 4.16 0.02 . 1 . . . . 11 LYS HA . 16274 1 62 . 1 1 11 11 LYS HB2 H 1 1.65 0.02 . 1 . . . . 11 LYS HB2 . 16274 1 63 . 1 1 11 11 LYS HD2 H 1 1.59 0.02 . 1 . . . . 11 LYS HD2 . 16274 1 64 . 1 1 11 11 LYS HD3 H 1 1.50 0.02 . 1 . . . . 11 LYS HD3 . 16274 1 65 . 1 1 11 11 LYS HE2 H 1 3.06 0.02 . 1 . . . . 11 LYS HE2 . 16274 1 66 . 1 1 11 11 LYS HE3 H 1 2.80 0.02 . 1 . . . . 11 LYS HE3 . 16274 1 67 . 1 1 11 11 LYS HG2 H 1 1.30 0.02 . 1 . . . . 11 LYS HG2 . 16274 1 68 . 1 1 11 11 LYS HG3 H 1 1.24 0.02 . 1 . . . . 11 LYS HG3 . 16274 1 69 . 1 1 12 12 THR H H 1 8.07 0.02 . 1 . . . . 12 THR H . 16274 1 70 . 1 1 12 12 THR HA H 1 4.00 0.02 . 1 . . . . 12 THR HA . 16274 1 71 . 1 1 12 12 THR HB H 1 4.11 0.02 . 1 . . . . 12 THR HB . 16274 1 72 . 1 1 12 12 THR N N 15 117.13 0.05 . 1 . . . . 12 THR N . 16274 1 73 . 1 1 13 13 ALA H H 1 8.34 0.02 . 1 . . . . 13 ALA H . 16274 1 74 . 1 1 13 13 ALA HA H 1 4.11 0.02 . 1 . . . . 13 ALA HA . 16274 1 75 . 1 1 13 13 ALA HB1 H 1 1.19 0.02 . 1 . . . . 13 ALA HB . 16274 1 76 . 1 1 13 13 ALA HB2 H 1 1.19 0.02 . 1 . . . . 13 ALA HB . 16274 1 77 . 1 1 13 13 ALA HB3 H 1 1.19 0.02 . 1 . . . . 13 ALA HB . 16274 1 78 . 1 1 13 13 ALA N N 15 127.93 0.05 . 1 . . . . 13 ALA N . 16274 1 79 . 1 1 14 14 ASN H H 1 8.20 0.02 . 1 . . . . 14 ASN H . 16274 1 80 . 1 1 14 14 ASN HA H 1 4.40 0.02 . 1 . . . . 14 ASN HA . 16274 1 81 . 1 1 14 14 ASN HB2 H 1 2.86 0.02 . 1 . . . . 14 ASN HB2 . 16274 1 82 . 1 1 14 14 ASN HB3 H 1 2.76 0.02 . 1 . . . . 14 ASN HB3 . 16274 1 83 . 1 1 14 14 ASN N N 15 122.93 0.05 . 1 . . . . 14 ASN N . 16274 1 84 . 1 1 15 15 LYS H H 1 8.08 0.02 . 1 . . . . 15 LYS H . 16274 1 85 . 1 1 15 15 LYS HA H 1 4.09 0.02 . 1 . . . . 15 LYS HA . 16274 1 86 . 1 1 15 15 LYS HB2 H 1 1.70 0.02 . 1 . . . . 15 LYS HB2 . 16274 1 87 . 1 1 15 15 LYS HD2 H 1 1.56 0.02 . 1 . . . . 15 LYS HD2 . 16274 1 88 . 1 1 15 15 LYS HD3 H 1 1.56 0.02 . 1 . . . . 15 LYS HD3 . 16274 1 89 . 1 1 15 15 LYS HE2 H 1 2.99 0.02 . 1 . . . . 15 LYS HE2 . 16274 1 90 . 1 1 15 15 LYS HE3 H 1 2.99 0.02 . 1 . . . . 15 LYS HE3 . 16274 1 91 . 1 1 15 15 LYS HG2 H 1 1.43 0.02 . 1 . . . . 15 LYS HG2 . 16274 1 92 . 1 1 15 15 LYS HG3 H 1 1.43 0.02 . 1 . . . . 15 LYS HG3 . 16274 1 93 . 1 1 15 15 LYS N N 15 126.04 0.05 . 1 . . . . 15 LYS N . 16274 1 94 . 1 1 16 16 PHE H H 1 8.06 0.02 . 1 . . . . 16 PHE H . 16274 1 95 . 1 1 16 16 PHE HA H 1 4.22 0.02 . 1 . . . . 16 PHE HA . 16274 1 96 . 1 1 16 16 PHE HB2 H 1 3.62 0.02 . 1 . . . . 16 PHE HB2 . 16274 1 97 . 1 1 16 16 PHE HB3 H 1 3.62 0.02 . 1 . . . . 16 PHE HB3 . 16274 1 98 . 1 1 16 16 PHE N N 15 124.55 0.05 . 1 . . . . 16 PHE N . 16274 1 99 . 1 1 17 17 LYS H H 1 8.13 0.02 . 1 . . . . 17 LYS H . 16274 1 100 . 1 1 17 17 LYS HA H 1 4.00 0.02 . 1 . . . . 17 LYS HA . 16274 1 101 . 1 1 17 17 LYS HB2 H 1 1.47 0.02 . 1 . . . . 17 LYS HB2 . 16274 1 102 . 1 1 17 17 LYS HB3 H 1 1.47 0.02 . 1 . . . . 17 LYS HB3 . 16274 1 103 . 1 1 17 17 LYS HD2 H 1 1.15 0.02 . 1 . . . . 17 LYS HD2 . 16274 1 104 . 1 1 17 17 LYS HD3 H 1 1.15 0.02 . 1 . . . . 17 LYS HD3 . 16274 1 105 . 1 1 17 17 LYS HG2 H 1 1.06 0.02 . 1 . . . . 17 LYS HG2 . 16274 1 106 . 1 1 17 17 LYS HG3 H 1 1.06 0.02 . 1 . . . . 17 LYS HG3 . 16274 1 107 . 1 1 17 17 LYS N N 15 124.38 0.05 . 1 . . . . 17 LYS N . 16274 1 108 . 1 1 18 18 LYS H H 1 8.18 0.02 . 1 . . . . 18 LYS H . 16274 1 109 . 1 1 18 18 LYS HA H 1 3.99 0.02 . 1 . . . . 18 LYS HA . 16274 1 110 . 1 1 18 18 LYS HB2 H 1 1.46 0.02 . 1 . . . . 18 LYS HB2 . 16274 1 111 . 1 1 18 18 LYS HB3 H 1 1.46 0.02 . 1 . . . . 18 LYS HB3 . 16274 1 112 . 1 1 18 18 LYS HD2 H 1 1.39 0.02 . 1 . . . . 18 LYS HD2 . 16274 1 113 . 1 1 18 18 LYS HD3 H 1 1.39 0.02 . 1 . . . . 18 LYS HD3 . 16274 1 114 . 1 1 18 18 LYS HG2 H 1 1.02 0.02 . 1 . . . . 18 LYS HG2 . 16274 1 115 . 1 1 18 18 LYS HG3 H 1 1.02 0.02 . 1 . . . . 18 LYS HG3 . 16274 1 116 . 1 1 18 18 LYS N N 15 123.25 0.05 . 1 . . . . 18 LYS N . 16274 1 117 . 1 1 19 19 TYR H H 1 8.04 0.02 . 1 . . . . 19 TYR H . 16274 1 118 . 1 1 19 19 TYR HA H 1 4.41 0.02 . 1 . . . . 19 TYR HA . 16274 1 119 . 1 1 19 19 TYR HB2 H 1 2.96 0.02 . 1 . . . . 19 TYR HB2 . 16274 1 120 . 1 1 19 19 TYR HB3 H 1 2.79 0.02 . 1 . . . . 19 TYR HB3 . 16274 1 121 . 1 1 19 19 TYR N N 15 119.48 0.05 . 1 . . . . 19 TYR N . 16274 1 122 . 1 1 20 20 SER H H 1 8.37 0.02 . 1 . . . . 20 SER H . 16274 1 123 . 1 1 20 20 SER HA H 1 4.15 0.02 . 1 . . . . 20 SER HA . 16274 1 124 . 1 1 20 20 SER HB2 H 1 3.77 0.02 . 1 . . . . 20 SER HB2 . 16274 1 125 . 1 1 20 20 SER HB3 H 1 3.73 0.02 . 1 . . . . 20 SER HB3 . 16274 1 126 . 1 1 21 21 ARG H H 1 7.01 0.02 . 1 . . . . 21 ARG H . 16274 1 127 . 1 1 21 21 ARG N N 15 130.05 0.05 . 1 . . . . 21 ARG N . 16274 1 stop_ save_