################################### # 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 15053 _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 NOESY . . . 15053 1 2 COSY . . . 15053 1 3 TOCSY . . . 15053 1 4 15N-HSQC . . . 15053 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 ASN H H 1 7.05 0.01 . . . . . . 1 ASN HN . 15053 1 2 . 1 1 1 1 ASN HA H 1 4.51 0.01 . . . . . . 1 ASN HA . 15053 1 3 . 1 1 1 1 ASN HB2 H 1 2.70 0.01 . 2 . . . . 1 ASN HB2 . 15053 1 4 . 1 1 1 1 ASN HB3 H 1 2.60 0.01 . 2 . . . . 1 ASN HB3 . 15053 1 5 . 1 1 1 1 ASN HD21 H 1 6.68 0.01 . 2 . . . . 1 ASN HD21 . 15053 1 6 . 1 1 1 1 ASN HD22 H 1 6.07 0.01 . 2 . . . . 1 ASN HD22 . 15053 1 7 . 1 1 2 2 ASN H H 1 7.74 0.01 . . . . . . 2 ASN HN . 15053 1 8 . 1 1 2 2 ASN HA H 1 4.31 0.01 . . . . . . 2 ASN HA . 15053 1 9 . 1 1 2 2 ASN HB3 H 1 2.56 0.01 . . . . . . 2 ASN HB3 . 15053 1 10 . 1 1 2 2 ASN HD21 H 1 6.65 0.01 . 2 . . . . 2 ASN HD21 . 15053 1 11 . 1 1 2 2 ASN HD22 H 1 5.76 0.01 . 2 . . . . 2 ASN HD22 . 15053 1 12 . 1 1 3 3 PHE H H 1 7.45 0.01 . . . . . . 3 PHE HN . 15053 1 13 . 1 1 3 3 PHE HA H 1 4.24 0.01 . . . . . . 3 PHE HA . 15053 1 14 . 1 1 3 3 PHE HB3 H 1 2.98 0.01 . 1 . . . . 3 PHE HB3 . 15053 1 15 . 1 1 4 4 VAL H H 1 7.44 0.01 . . . . . . 4 VAL HN . 15053 1 16 . 1 1 4 4 VAL HA H 1 3.38 0.01 . . . . . . 4 VAL HA . 15053 1 17 . 1 1 4 4 VAL HB H 1 1.91 0.01 . . . . . . 4 VAL HB . 15053 1 18 . 1 1 4 4 VAL HG11 H 1 0.75 0.01 . 1 . . . . 4 VAL HG1 . 15053 1 19 . 1 1 4 4 VAL HG12 H 1 0.75 0.01 . 1 . . . . 4 VAL HG1 . 15053 1 20 . 1 1 4 4 VAL HG13 H 1 0.75 0.01 . 1 . . . . 4 VAL HG1 . 15053 1 21 . 1 1 4 4 VAL HG21 H 1 0.90 0.01 . 1 . . . . 4 VAL HG2 . 15053 1 22 . 1 1 4 4 VAL HG22 H 1 0.90 0.01 . 1 . . . . 4 VAL HG2 . 15053 1 23 . 1 1 4 4 VAL HG23 H 1 0.90 0.01 . 1 . . . . 4 VAL HG2 . 15053 1 24 . 1 1 5 5 HIS H H 1 7.88 0.01 . . . . . . 5 HIS HN . 15053 1 25 . 1 1 5 5 HIS HA H 1 4.00 0.01 . . . . . . 5 HIS HA . 15053 1 26 . 1 1 5 5 HIS HB2 H 1 3.07 0.01 . 2 . . . . 5 HIS HB2 . 15053 1 27 . 1 1 5 5 HIS HB3 H 1 3.13 0.01 . 2 . . . . 5 HIS HB3 . 15053 1 28 . 1 1 5 5 HIS HD2 H 1 7.08 0.01 . . . . . . 5 HIS HD2 . 15053 1 29 . 1 1 5 5 HIS HE1 H 1 8.14 0.01 . . . . . . 5 HIS HE1 . 15053 1 30 . 1 1 6 6 ASP H H 1 8.21 0.01 . . . . . . 6 ASP HN . 15053 1 31 . 1 1 6 6 ASP HA H 1 4.23 0.01 . . . . . . 6 ASP HA . 15053 1 32 . 1 1 6 6 ASP HB2 H 1 2.66 0.01 . 2 . . . . 6 ASP HB2 . 15053 1 33 . 1 1 6 6 ASP HB3 H 1 3.09 0.01 . 2 . . . . 6 ASP HB3 . 15053 1 34 . 1 1 7 7 CYS H H 1 8.00 0.01 . . . . . . 7 CYS HN . 15053 1 35 . 1 1 7 7 CYS HA H 1 3.86 0.01 . . . . . . 7 CYS HA . 15053 1 36 . 1 1 7 7 CYS HB2 H 1 2.89 0.01 . 2 . . . . 7 CYS HB2 . 15053 1 37 . 1 1 7 7 CYS HB3 H 1 2.52 0.01 . 2 . . . . 7 CYS HB3 . 15053 1 38 . 1 1 8 8 VAL H H 1 8.29 0.01 . . . . . . 8 VAL HN . 15053 1 39 . 1 1 8 8 VAL HA H 1 3.36 0.01 . . . . . . 8 VAL HA . 15053 1 40 . 1 1 8 8 VAL HB H 1 1.98 0.01 . . . . . . 8 VAL HB . 15053 1 41 . 1 1 8 8 VAL HG11 H 1 0.77 0.01 . 1 . . . . 8 VAL HG1 . 15053 1 42 . 1 1 8 8 VAL HG12 H 1 0.77 0.01 . 1 . . . . 8 VAL HG1 . 15053 1 43 . 1 1 8 8 VAL HG13 H 1 0.77 0.01 . 1 . . . . 8 VAL HG1 . 15053 1 44 . 1 1 8 8 VAL HG21 H 1 0.87 0.01 . 1 . . . . 8 VAL HG2 . 15053 1 45 . 1 1 8 8 VAL HG22 H 1 0.87 0.01 . 1 . . . . 8 VAL HG2 . 15053 1 46 . 1 1 8 8 VAL HG23 H 1 0.87 0.01 . 1 . . . . 8 VAL HG2 . 15053 1 47 . 1 1 9 9 ASN H H 1 7.91 0.01 . . . . . . 9 ASN HN . 15053 1 48 . 1 1 9 9 ASN HA H 1 4.20 0.01 . . . . . . 9 ASN HA . 15053 1 49 . 1 1 9 9 ASN HB2 H 1 2.58 0.01 . 2 . . . . 9 ASN HB2 . 15053 1 50 . 1 1 9 9 ASN HB3 H 1 2.81 0.01 . 2 . . . . 9 ASN HB3 . 15053 1 51 . 1 1 9 9 ASN HD21 H 1 6.80 0.01 . 2 . . . . 9 ASN HD21 . 15053 1 52 . 1 1 9 9 ASN HD22 H 1 5.66 0.01 . 2 . . . . 9 ASN HD22 . 15053 1 53 . 1 1 10 10 ILE H H 1 8.34 0.01 . . . . . . 10 ILE HN . 15053 1 54 . 1 1 10 10 ILE HA H 1 3.54 0.01 . . . . . . 10 ILE HA . 15053 1 55 . 1 1 10 10 ILE HB H 1 1.76 0.01 . . . . . . 10 ILE HB . 15053 1 56 . 1 1 11 11 THR H H 1 7.96 0.01 . . . . . . 11 THR HN . 15053 1 57 . 1 1 11 11 THR HA H 1 3.88 0.01 . . . . . . 11 THR HA . 15053 1 58 . 1 1 11 11 THR HB H 1 4.31 0.01 . . . . . . 11 THR HB . 15053 1 59 . 1 1 11 11 THR HG21 H 1 1.10 0.01 . 1 . . . . 11 THR HG2 . 15053 1 60 . 1 1 11 11 THR HG22 H 1 1.10 0.01 . 1 . . . . 11 THR HG2 . 15053 1 61 . 1 1 11 11 THR HG23 H 1 1.10 0.01 . 1 . . . . 11 THR HG2 . 15053 1 62 . 1 1 12 12 ILE H H 1 8.55 0.01 . . . . . . 12 ILE HN . 15053 1 63 . 1 1 12 12 ILE HA H 1 3.56 0.01 . . . . . . 12 ILE HA . 15053 1 64 . 1 1 12 12 ILE HB H 1 1.86 0.01 . . . . . . 12 ILE HB . 15053 1 65 . 1 1 13 13 LYS H H 1 8.46 0.01 . . . . . . 13 LYS HN . 15053 1 66 . 1 1 13 13 LYS HA H 1 3.80 0.01 . . . . . . 13 LYS HA . 15053 1 67 . 1 1 13 13 LYS HB3 H 1 1.88 0.01 . 1 . . . . 13 LYS HB3 . 15053 1 68 . 1 1 13 13 LYS HG3 H 1 1.26 0.01 . 1 . . . . 13 LYS HG3 . 15053 1 69 . 1 1 13 13 LYS HD3 H 1 1.49 0.01 . 1 . . . . 13 LYS HD3 . 15053 1 70 . 1 1 13 13 LYS HE3 H 1 2.77 0.01 . 1 . . . . 13 LYS HE3 . 15053 1 71 . 1 1 14 14 GLN H H 1 9.04 0.01 . . . . . . 14 GLN HN . 15053 1 72 . 1 1 14 14 GLN HA H 1 3.86 0.01 . . . . . . 14 GLN HA . 15053 1 73 . 1 1 14 14 GLN HB2 H 1 1.98 0.01 . 2 . . . . 14 GLN HB2 . 15053 1 74 . 1 1 14 14 GLN HB3 H 1 2.16 0.01 . 2 . . . . 14 GLN HB3 . 15053 1 75 . 1 1 14 14 GLN HG2 H 1 1.98 0.01 . 2 . . . . 14 GLN HG2 . 15053 1 76 . 1 1 14 14 GLN HG3 H 1 2.46 0.01 . 2 . . . . 14 GLN HG3 . 15053 1 77 . 1 1 14 14 GLN HE21 H 1 6.37 0.01 . 2 . . . . 14 GLN HE21 . 15053 1 78 . 1 1 14 14 GLN HE22 H 1 5.65 0.01 . 2 . . . . 14 GLN HE22 . 15053 1 79 . 1 1 15 15 HIS H H 1 8.56 0.01 . . . . . . 15 HIS HN . 15053 1 80 . 1 1 15 15 HIS HA H 1 4.04 0.01 . . . . . . 15 HIS HA . 15053 1 81 . 1 1 15 15 HIS HB3 H 1 3.23 0.01 . 1 . . . . 15 HIS HB3 . 15053 1 82 . 1 1 15 15 HIS HD2 H 1 7.08 0.01 . . . . . . 15 HIS HD2 . 15053 1 83 . 1 1 15 15 HIS HE1 H 1 8.20 0.01 . . . . . . 15 HIS HE1 . 15053 1 84 . 1 1 16 16 THR H H 1 8.52 0.01 . . . . . . 16 THR HN . 15053 1 85 . 1 1 16 16 THR HA H 1 3.82 0.01 . . . . . . 16 THR HA . 15053 1 86 . 1 1 16 16 THR HB H 1 4.31 0.01 . . . . . . 16 THR HB . 15053 1 87 . 1 1 16 16 THR HG21 H 1 1.11 0.01 . 1 . . . . 16 THR HG2 . 15053 1 88 . 1 1 16 16 THR HG22 H 1 1.11 0.01 . 1 . . . . 16 THR HG2 . 15053 1 89 . 1 1 16 16 THR HG23 H 1 1.11 0.01 . 1 . . . . 16 THR HG2 . 15053 1 90 . 1 1 17 17 VAL H H 1 8.74 0.01 . . . . . . 17 VAL HN . 15053 1 91 . 1 1 17 17 VAL HA H 1 3.52 0.01 . . . . . . 17 VAL HA . 15053 1 92 . 1 1 17 17 VAL HB H 1 1.98 0.01 . . . . . . 17 VAL HB . 15053 1 93 . 1 1 17 17 VAL HG11 H 1 0.79 0.01 . 1 . . . . 17 VAL HG1 . 15053 1 94 . 1 1 17 17 VAL HG12 H 1 0.79 0.01 . 1 . . . . 17 VAL HG1 . 15053 1 95 . 1 1 17 17 VAL HG13 H 1 0.79 0.01 . 1 . . . . 17 VAL HG1 . 15053 1 96 . 1 1 17 17 VAL HG21 H 1 0.93 0.01 . 1 . . . . 17 VAL HG2 . 15053 1 97 . 1 1 17 17 VAL HG22 H 1 0.93 0.01 . 1 . . . . 17 VAL HG2 . 15053 1 98 . 1 1 17 17 VAL HG23 H 1 0.93 0.01 . 1 . . . . 17 VAL HG2 . 15053 1 99 . 1 1 18 18 THR H H 1 7.91 0.01 . . . . . . 18 THR HN . 15053 1 100 . 1 1 18 18 THR HA H 1 3.68 0.01 . . . . . . 18 THR HA . 15053 1 101 . 1 1 18 18 THR HB H 1 3.99 0.01 . . . . . . 18 THR HB . 15053 1 102 . 1 1 18 18 THR HG21 H 1 1.08 0.01 . 1 . . . . 18 THR HG2 . 15053 1 103 . 1 1 18 18 THR HG22 H 1 1.08 0.01 . 1 . . . . 18 THR HG2 . 15053 1 104 . 1 1 18 18 THR HG23 H 1 1.08 0.01 . 1 . . . . 18 THR HG2 . 15053 1 105 . 1 1 19 19 THR H H 1 7.65 0.01 . . . . . . 19 THR HN . 15053 1 106 . 1 1 19 19 THR HA H 1 3.78 0.01 . . . . . . 19 THR HA . 15053 1 107 . 1 1 19 19 THR HG21 H 1 1.06 0.01 . 1 . . . . 19 THR HG2 . 15053 1 108 . 1 1 19 19 THR HG22 H 1 1.06 0.01 . 1 . . . . 19 THR HG2 . 15053 1 109 . 1 1 19 19 THR HG23 H 1 1.06 0.01 . 1 . . . . 19 THR HG2 . 15053 1 110 . 1 1 20 20 THR H H 1 7.82 0.01 . . . . . . 20 THR HN . 15053 1 111 . 1 1 20 20 THR HA H 1 3.90 0.01 . . . . . . 20 THR HA . 15053 1 112 . 1 1 20 20 THR HB H 1 4.14 0.01 . . . . . . 20 THR HB . 15053 1 113 . 1 1 20 20 THR HG21 H 1 1.15 0.01 . 1 . . . . 20 THR HG2 . 15053 1 114 . 1 1 20 20 THR HG22 H 1 1.15 0.01 . 1 . . . . 20 THR HG2 . 15053 1 115 . 1 1 20 20 THR HG23 H 1 1.15 0.01 . 1 . . . . 20 THR HG2 . 15053 1 116 . 1 1 21 21 THR H H 1 7.62 0.01 . . . . . . 21 THR HN . 15053 1 117 . 1 1 21 21 THR HA H 1 4.16 0.01 . . . . . . 21 THR HA . 15053 1 118 . 1 1 21 21 THR HB H 1 4.56 0.01 . . . . . . 21 THR HB . 15053 1 119 . 1 1 21 21 THR HG21 H 1 1.17 0.01 . 1 . . . . 21 THR HG2 . 15053 1 120 . 1 1 21 21 THR HG22 H 1 1.17 0.01 . 1 . . . . 21 THR HG2 . 15053 1 121 . 1 1 21 21 THR HG23 H 1 1.17 0.01 . 1 . . . . 21 THR HG2 . 15053 1 122 . 1 1 22 22 LYS H H 1 7.62 0.01 . . . . . . 22 LYS HN . 15053 1 123 . 1 1 22 22 LYS HA H 1 4.09 0.01 . . . . . . 22 LYS HA . 15053 1 124 . 1 1 22 22 LYS HB3 H 1 1.85 0.01 . 1 . . . . 22 LYS HB3 . 15053 1 125 . 1 1 22 22 LYS HG3 H 1 1.29 0.01 . 1 . . . . 22 LYS HG3 . 15053 1 126 . 1 1 22 22 LYS HD3 H 1 1.52 0.01 . 1 . . . . 22 LYS HD3 . 15053 1 127 . 1 1 22 22 LYS HE3 H 1 2.85 0.01 . 1 . . . . 22 LYS HE3 . 15053 1 128 . 1 1 22 22 LYS HZ1 H 1 6.93 0.01 . 1 . . . . 22 LYS HZ . 15053 1 129 . 1 1 22 22 LYS HZ2 H 1 6.93 0.01 . 1 . . . . 22 LYS HZ . 15053 1 130 . 1 1 22 22 LYS HZ3 H 1 6.93 0.01 . 1 . . . . 22 LYS HZ . 15053 1 131 . 1 1 23 23 GLY H H 1 7.69 0.01 . . . . . . 23 GLY HN . 15053 1 132 . 1 1 23 23 GLY HA2 H 1 3.87 0.01 . 2 . . . . 23 GLY HA1 . 15053 1 133 . 1 1 23 23 GLY HA3 H 1 3.58 0.01 . 2 . . . . 23 GLY HA2 . 15053 1 stop_ save_