################################### # 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 34479 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-15N HSQC' . . . 34479 1 2 '2D 1H-13C HSQC' . . . 34479 1 3 '2D DQF-COSY' . . . 34479 1 4 '2D 1H-1H TOCSY' . . . 34479 1 5 '2D 1H-1H NOESY' . . . 34479 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLY H H 1 8.19 0.02 . 1 . . . . A 1 GLY H1 . 34479 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.87 0.02 . 2 . . . . A 1 GLY HA2 . 34479 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.57 0.02 . 2 . . . . A 1 GLY HA3 . 34479 1 4 . 1 . 1 1 1 GLY CA C 13 43.3 0.3 . 1 . . . . A 1 GLY CA . 34479 1 5 . 1 . 1 1 1 GLY N N 15 104.6 0.3 . 1 . . . . A 1 GLY N . 34479 1 6 . 1 . 1 2 2 GLY H H 1 8.19 0.02 . 1 . . . . A 2 GLY H . 34479 1 7 . 1 . 1 2 2 GLY HA2 H 1 4.04 0.02 . 2 . . . . A 2 GLY HA2 . 34479 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.50 0.02 . 2 . . . . A 2 GLY HA3 . 34479 1 9 . 1 . 1 2 2 GLY CA C 13 42.5 0.3 . 1 . . . . A 2 GLY CA . 34479 1 10 . 1 . 1 2 2 GLY N N 15 116.8 0.3 . 1 . . . . A 2 GLY N . 34479 1 11 . 1 . 1 3 3 GLY H H 1 7.25 0.02 . 1 . . . . A 3 GLY H . 34479 1 12 . 1 . 1 3 3 GLY HA2 H 1 4.10 0.02 . 2 . . . . A 3 GLY HA2 . 34479 1 13 . 1 . 1 3 3 GLY HA3 H 1 3.27 0.02 . 2 . . . . A 3 GLY HA3 . 34479 1 14 . 1 . 1 3 3 GLY CA C 13 40.4 0.3 . 1 . . . . A 3 GLY CA . 34479 1 15 . 1 . 1 3 3 GLY N N 15 102.0 0.3 . 1 . . . . A 3 GLY N . 34479 1 16 . 1 . 1 4 4 GLY H H 1 8.68 0.02 . 1 . . . . A 4 GLY H . 34479 1 17 . 1 . 1 4 4 GLY HA2 H 1 3.35 0.02 . 2 . . . . A 4 GLY HA2 . 34479 1 18 . 1 . 1 4 4 GLY HA3 H 1 3.88 0.02 . 2 . . . . A 4 GLY HA3 . 34479 1 19 . 1 . 1 4 4 GLY CA C 13 43.1 0.3 . 1 . . . . A 4 GLY CA . 34479 1 20 . 1 . 1 4 4 GLY N N 15 107.5 0.3 . 1 . . . . A 4 GLY N . 34479 1 21 . 1 . 1 5 5 ARG H H 1 8.23 0.02 . 1 . . . . A 5 ARG H . 34479 1 22 . 1 . 1 5 5 ARG HA H 1 5.27 0.02 . 1 . . . . A 5 ARG HA . 34479 1 23 . 1 . 1 5 5 ARG HB2 H 1 1.43 0.02 . 2 . . . . A 5 ARG HB2 . 34479 1 24 . 1 . 1 5 5 ARG HB3 H 1 1.49 0.02 . 2 . . . . A 5 ARG HB3 . 34479 1 25 . 1 . 1 5 5 ARG HG2 H 1 1.37 0.02 . 1 . . . . A 5 ARG HG2 . 34479 1 26 . 1 . 1 5 5 ARG HD2 H 1 3.09 0.02 . 1 . . . . A 5 ARG HD2 . 34479 1 27 . 1 . 1 5 5 ARG CA C 13 49.4 0.3 . 1 . . . . A 5 ARG CA . 34479 1 28 . 1 . 1 5 5 ARG CB C 13 31.3 0.3 . 1 . . . . A 5 ARG CB . 34479 1 29 . 1 . 1 5 5 ARG CG C 13 24.9 0.3 . 1 . . . . A 5 ARG CG . 34479 1 30 . 1 . 1 5 5 ARG CD C 13 39.7 0.3 . 1 . . . . A 5 ARG CD . 34479 1 31 . 1 . 1 5 5 ARG N N 15 120.1 0.3 . 1 . . . . A 5 ARG N . 34479 1 32 . 1 . 1 6 6 GLY H H 1 7.53 0.02 . 1 . . . . A 6 GLY H . 34479 1 33 . 1 . 1 6 6 GLY HA2 H 1 4.04 0.02 . 2 . . . . A 6 GLY HA2 . 34479 1 34 . 1 . 1 6 6 GLY HA3 H 1 3.17 0.02 . 2 . . . . A 6 GLY HA3 . 34479 1 35 . 1 . 1 6 6 GLY CA C 13 44.0 0.3 . 1 . . . . A 6 GLY CA . 34479 1 36 . 1 . 1 6 6 GLY N N 15 106.7 0.3 . 1 . . . . A 6 GLY N . 34479 1 37 . 1 . 1 7 7 TYR HA H 1 4.29 0.02 . 1 . . . . A 7 TYR HA . 34479 1 38 . 1 . 1 7 7 TYR HB2 H 1 2.39 0.02 . 2 . . . . A 7 TYR HB2 . 34479 1 39 . 1 . 1 7 7 TYR HB3 H 1 3.41 0.02 . 2 . . . . A 7 TYR HB3 . 34479 1 40 . 1 . 1 7 7 TYR HD2 H 1 7.01 0.02 . 1 . . . . A 7 TYR HD2 . 34479 1 41 . 1 . 1 7 7 TYR HE2 H 1 6.69 0.02 . 1 . . . . A 7 TYR HE2 . 34479 1 42 . 1 . 1 7 7 TYR CA C 13 54.4 0.3 . 1 . . . . A 7 TYR CA . 34479 1 43 . 1 . 1 7 7 TYR CB C 13 35.3 0.3 . 1 . . . . A 7 TYR CB . 34479 1 44 . 1 . 1 7 7 TYR CG C 13 155.6 0.3 . 1 . . . . A 7 TYR CG . 34479 1 45 . 1 . 1 7 7 TYR CD2 C 13 129.1 0.3 . 1 . . . . A 7 TYR CD2 . 34479 1 46 . 1 . 1 7 7 TYR CE2 C 13 114.8 0.3 . 1 . . . . A 7 TYR CE2 . 34479 1 47 . 1 . 1 8 8 GLU H H 1 8.34 0.02 . 1 . . . . A 8 GLU H . 34479 1 48 . 1 . 1 8 8 GLU HA H 1 4.18 0.02 . 1 . . . . A 8 GLU HA . 34479 1 49 . 1 . 1 8 8 GLU HB2 H 1 1.87 0.02 . 2 . . . . A 8 GLU HB2 . 34479 1 50 . 1 . 1 8 8 GLU HB3 H 1 1.96 0.02 . 2 . . . . A 8 GLU HB3 . 34479 1 51 . 1 . 1 8 8 GLU HG2 H 1 2.13 0.02 . 1 . . . . A 8 GLU HG2 . 34479 1 52 . 1 . 1 8 8 GLU CA C 13 54.3 0.3 . 1 . . . . A 8 GLU CA . 34479 1 53 . 1 . 1 8 8 GLU CB C 13 26.6 0.3 . 1 . . . . A 8 GLU CB . 34479 1 54 . 1 . 1 8 8 GLU CG C 13 35.3 0.3 . 1 . . . . A 8 GLU CG . 34479 1 55 . 1 . 1 8 8 GLU CD C 13 174.5 0.3 . 1 . . . . A 8 GLU CD . 34479 1 56 . 1 . 1 8 8 GLU N N 15 114.2 0.3 . 1 . . . . A 8 GLU N . 34479 1 57 . 1 . 1 9 9 TYR H H 1 8.60 0.02 . 1 . . . . A 9 TYR H . 34479 1 58 . 1 . 1 9 9 TYR HA H 1 4.06 0.02 . 1 . . . . A 9 TYR HA . 34479 1 59 . 1 . 1 9 9 TYR HB2 H 1 2.92 0.02 . 2 . . . . A 9 TYR HB2 . 34479 1 60 . 1 . 1 9 9 TYR HB3 H 1 2.95 0.02 . 2 . . . . A 9 TYR HB3 . 34479 1 61 . 1 . 1 9 9 TYR HD1 H 1 7.04 0.02 . 1 . . . . A 9 TYR HD1 . 34479 1 62 . 1 . 1 9 9 TYR HE1 H 1 6.67 0.02 . 1 . . . . A 9 TYR HE1 . 34479 1 63 . 1 . 1 9 9 TYR CA C 13 57.7 0.3 . 1 . . . . A 9 TYR CA . 34479 1 64 . 1 . 1 9 9 TYR CB C 13 34.5 0.3 . 1 . . . . A 9 TYR CB . 34479 1 65 . 1 . 1 9 9 TYR CG C 13 155.9 0.3 . 1 . . . . A 9 TYR CG . 34479 1 66 . 1 . 1 9 9 TYR CD2 C 13 129.6 0.3 . 1 . . . . A 9 TYR CD2 . 34479 1 67 . 1 . 1 9 9 TYR CE2 C 13 114.8 0.3 . 1 . . . . A 9 TYR CE2 . 34479 1 68 . 1 . 1 9 9 TYR N N 15 121.2 0.3 . 1 . . . . A 9 TYR N . 34479 1 69 . 1 . 1 10 10 ASN H H 1 7.12 0.02 . 1 . . . . A 10 ASN H . 34479 1 70 . 1 . 1 10 10 ASN HA H 1 4.33 0.02 . 1 . . . . A 10 ASN HA . 34479 1 71 . 1 . 1 10 10 ASN HB2 H 1 2.33 0.02 . 2 . . . . A 10 ASN HB2 . 34479 1 72 . 1 . 1 10 10 ASN HB3 H 1 3.03 0.02 . 2 . . . . A 10 ASN HB3 . 34479 1 73 . 1 . 1 10 10 ASN HD21 H 1 8.09 0.02 . 1 . . . . A 10 ASN HD21 . 34479 1 74 . 1 . 1 10 10 ASN HD22 H 1 5.93 0.02 . 1 . . . . A 10 ASN HD22 . 34479 1 75 . 1 . 1 10 10 ASN CA C 13 48.1 0.3 . 1 . . . . A 10 ASN CA . 34479 1 76 . 1 . 1 10 10 ASN CB C 13 34.3 0.3 . 1 . . . . A 10 ASN CB . 34479 1 77 . 1 . 1 10 10 ASN N N 15 111.5 0.3 . 1 . . . . A 10 ASN N . 34479 1 78 . 1 . 1 11 11 LYS H H 1 7.97 0.02 . 1 . . . . A 11 LYS H . 34479 1 79 . 1 . 1 11 11 LYS HA H 1 3.86 0.02 . 1 . . . . A 11 LYS HA . 34479 1 80 . 1 . 1 11 11 LYS HB2 H 1 2.05 0.02 . 2 . . . . A 11 LYS HB2 . 34479 1 81 . 1 . 1 11 11 LYS HB3 H 1 2.02 0.02 . 2 . . . . A 11 LYS HB3 . 34479 1 82 . 1 . 1 11 11 LYS HG2 H 1 1.26 0.02 . 1 . . . . A 11 LYS HG2 . 34479 1 83 . 1 . 1 11 11 LYS HD2 H 1 1.55 0.02 . 2 . . . . A 11 LYS HD2 . 34479 1 84 . 1 . 1 11 11 LYS HD3 H 1 1.52 0.02 . 2 . . . . A 11 LYS HD3 . 34479 1 85 . 1 . 1 11 11 LYS HE2 H 1 2.75 0.02 . 1 . . . . A 11 LYS HE2 . 34479 1 86 . 1 . 1 11 11 LYS HZ1 H 1 5.35 0.02 . 1 . . . . A 11 LYS HZ1 . 34479 1 87 . 1 . 1 11 11 LYS HZ2 H 1 5.35 0.02 . 1 . . . . A 11 LYS HZ2 . 34479 1 88 . 1 . 1 11 11 LYS HZ3 H 1 5.35 0.02 . 1 . . . . A 11 LYS HZ3 . 34479 1 89 . 1 . 1 11 11 LYS CA C 13 53.9 0.3 . 1 . . . . A 11 LYS CA . 34479 1 90 . 1 . 1 11 11 LYS CB C 13 25.5 0.3 . 1 . . . . A 11 LYS CB . 34479 1 91 . 1 . 1 11 11 LYS CG C 13 21.8 0.3 . 1 . . . . A 11 LYS CG . 34479 1 92 . 1 . 1 11 11 LYS CD C 13 26.4 0.3 . 1 . . . . A 11 LYS CD . 34479 1 93 . 1 . 1 11 11 LYS CE C 13 38.5 0.3 . 1 . . . . A 11 LYS CE . 34479 1 94 . 1 . 1 11 11 LYS N N 15 108.0 0.3 . 1 . . . . A 11 LYS N . 34479 1 95 . 1 . 1 12 12 GLN H H 1 6.58 0.02 . 1 . . . . A 12 GLN H . 34479 1 96 . 1 . 1 12 12 GLN HA H 1 4.51 0.02 . 1 . . . . A 12 GLN HA . 34479 1 97 . 1 . 1 12 12 GLN HB2 H 1 1.74 0.02 . 1 . . . . A 12 GLN HB2 . 34479 1 98 . 1 . 1 12 12 GLN HG2 H 1 2.28 0.02 . 2 . . . . A 12 GLN HG2 . 34479 1 99 . 1 . 1 12 12 GLN HG3 H 1 1.95 0.02 . 2 . . . . A 12 GLN HG3 . 34479 1 100 . 1 . 1 12 12 GLN HE21 H 1 7.55 0.02 . 1 . . . . A 12 GLN HE21 . 34479 1 101 . 1 . 1 12 12 GLN HE22 H 1 7.10 0.02 . 1 . . . . A 12 GLN HE22 . 34479 1 102 . 1 . 1 12 12 GLN CA C 13 50.3 0.3 . 1 . . . . A 12 GLN CA . 34479 1 103 . 1 . 1 12 12 GLN CB C 13 26.3 0.3 . 1 . . . . A 12 GLN CB . 34479 1 104 . 1 . 1 12 12 GLN CG C 13 30.5 0.3 . 1 . . . . A 12 GLN CG . 34479 1 105 . 1 . 1 12 12 GLN N N 15 113.9 0.3 . 1 . . . . A 12 GLN N . 34479 1 106 . 1 . 1 14 14 LEU H H 1 8.19 0.02 . 1 . . . . A 19 LEU H . 34479 1 107 . 1 . 1 14 14 LEU HA H 1 4.36 0.02 . 1 . . . . A 19 LEU HA . 34479 1 108 . 1 . 1 14 14 LEU HB2 H 1 1.86 0.02 . 2 . . . . A 19 LEU HB2 . 34479 1 109 . 1 . 1 14 14 LEU HB3 H 1 1.30 0.02 . 2 . . . . A 19 LEU HB3 . 34479 1 110 . 1 . 1 14 14 LEU HG H 1 1.45 0.02 . 1 . . . . A 19 LEU HG . 34479 1 111 . 1 . 1 14 14 LEU HD11 H 1 0.95 0.02 . 1 . . . . A 19 LEU HD11 . 34479 1 112 . 1 . 1 14 14 LEU HD12 H 1 0.95 0.02 . 1 . . . . A 19 LEU HD12 . 34479 1 113 . 1 . 1 14 14 LEU HD13 H 1 0.95 0.02 . 1 . . . . A 19 LEU HD13 . 34479 1 114 . 1 . 1 14 14 LEU HD21 H 1 0.80 0.02 . 1 . . . . A 19 LEU HD21 . 34479 1 115 . 1 . 1 14 14 LEU HD22 H 1 0.80 0.02 . 1 . . . . A 19 LEU HD22 . 34479 1 116 . 1 . 1 14 14 LEU HD23 H 1 0.80 0.02 . 1 . . . . A 19 LEU HD23 . 34479 1 117 . 1 . 1 14 14 LEU CA C 13 52.4 0.3 . 1 . . . . A 19 LEU CA . 34479 1 118 . 1 . 1 14 14 LEU CB C 13 41.9 0.3 . 1 . . . . A 19 LEU CB . 34479 1 119 . 1 . 1 14 14 LEU CG C 13 24.8 0.3 . 1 . . . . A 19 LEU CG . 34479 1 120 . 1 . 1 14 14 LEU CD1 C 13 21.1 0.3 . 1 . . . . A 19 LEU CD1 . 34479 1 121 . 1 . 1 14 14 LEU CD2 C 13 23.6 0.3 . 1 . . . . A 19 LEU CD2 . 34479 1 122 . 1 . 1 15 15 ILE H H 1 7.11 0.02 . 1 . . . . A 20 ILE H . 34479 1 123 . 1 . 1 15 15 ILE HA H 1 3.85 0.02 . 1 . . . . A 20 ILE HA . 34479 1 124 . 1 . 1 15 15 ILE HB H 1 1.65 0.02 . 1 . . . . A 20 ILE HB . 34479 1 125 . 1 . 1 15 15 ILE HG12 H 1 1.24 0.02 . 2 . . . . A 20 ILE HG12 . 34479 1 126 . 1 . 1 15 15 ILE HG13 H 1 0.78 0.02 . 2 . . . . A 20 ILE HG13 . 34479 1 127 . 1 . 1 15 15 ILE HG21 H 1 0.34 0.02 . 1 . . . . A 20 ILE HG21 . 34479 1 128 . 1 . 1 15 15 ILE HG22 H 1 0.34 0.02 . 1 . . . . A 20 ILE HG22 . 34479 1 129 . 1 . 1 15 15 ILE HG23 H 1 0.34 0.02 . 1 . . . . A 20 ILE HG23 . 34479 1 130 . 1 . 1 15 15 ILE HD11 H 1 0.68 0.02 . 1 . . . . A 20 ILE HD11 . 34479 1 131 . 1 . 1 15 15 ILE HD12 H 1 0.68 0.02 . 1 . . . . A 20 ILE HD12 . 34479 1 132 . 1 . 1 15 15 ILE HD13 H 1 0.68 0.02 . 1 . . . . A 20 ILE HD13 . 34479 1 133 . 1 . 1 15 15 ILE CG1 C 13 24.4 0.3 . 1 . . . . A 20 ILE CG1 . 34479 1 134 . 1 . 1 15 15 ILE CG2 C 13 14.2 0.3 . 1 . . . . A 20 ILE CG2 . 34479 1 135 . 1 . 1 15 15 ILE CD1 C 13 10.6 0.3 . 1 . . . . A 20 ILE CD1 . 34479 1 136 . 1 . 1 15 15 ILE N N 15 103.5 0.3 . 1 . . . . A 20 ILE N . 34479 1 137 . 1 . 1 16 16 PHE HB2 H 1 3.00 0.02 . 1 . . . . A 21 PHE HB2 . 34479 1 138 . 1 . 1 16 16 PHE HD2 H 1 7.30 0.02 . 1 . . . . A 21 PHE HD2 . 34479 1 139 . 1 . 1 16 16 PHE HE2 H 1 7.24 0.02 . 1 . . . . A 21 PHE HE2 . 34479 1 140 . 1 . 1 16 16 PHE HZ H 1 7.17 0.02 . 1 . . . . A 21 PHE HZ . 34479 1 141 . 1 . 1 16 16 PHE CG C 13 156.3 0.3 . 1 . . . . A 21 PHE CG . 34479 1 142 . 1 . 1 16 16 PHE CD2 C 13 129.0 0.3 . 1 . . . . A 21 PHE CD2 . 34479 1 143 . 1 . 1 16 16 PHE CE2 C 13 127.8 0.3 . 1 . . . . A 21 PHE CE2 . 34479 1 144 . 1 . 1 16 16 PHE CZ C 13 125.7 0.3 . 1 . . . . A 21 PHE CZ . 34479 1 stop_ save_