################################### # 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 30333 _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-1H NOESY' . . . 30333 1 2 '2D 1H-1H TOCSY' . . . 30333 1 3 '2D 1H-13C HSQC' . . . 30333 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 H00 HA1 H 1 2.53 0.05 . 1 . . . . A 1 H00 HA1 . 30333 1 2 . 1 . 1 1 1 H00 HA2 H 1 2.74 0.05 . 1 . . . . A 1 H00 HA2 . 30333 1 3 . 1 . 1 1 1 H00 HB1 H 1 1.95 0.05 . 1 . . . . A 1 H00 HB1 . 30333 1 4 . 1 . 1 1 1 H00 HB2 H 1 2.08 0.05 . 1 . . . . A 1 H00 HB2 . 30333 1 5 . 1 . 1 1 1 H00 HG1 H 1 2.27 0.05 . 1 . . . . A 1 H00 HG1 . 30333 1 6 . 1 . 1 1 1 H00 HG2 H 1 2.41 0.05 . 1 . . . . A 1 H00 HG2 . 30333 1 7 . 1 . 1 2 2 THR H H 1 8.57 0.05 . 1 . . . . A 2 THR H . 30333 1 8 . 1 . 1 2 2 THR HA H 1 4.63 0.05 . 1 . . . . A 2 THR HA . 30333 1 9 . 1 . 1 2 2 THR HB H 1 4.73 0.05 . 1 . . . . A 2 THR HB . 30333 1 10 . 1 . 1 2 2 THR HG21 H 1 1.33 0.05 . 1 . . . . A 2 THR HG21 . 30333 1 11 . 1 . 1 2 2 THR HG22 H 1 1.33 0.05 . 1 . . . . A 2 THR HG22 . 30333 1 12 . 1 . 1 2 2 THR HG23 H 1 1.33 0.05 . 1 . . . . A 2 THR HG23 . 30333 1 13 . 1 . 1 2 2 THR CG2 C 13 21.84 0.20 . 1 . . . . A 2 THR CG2 . 30333 1 14 . 1 . 1 3 3 PRO HA H 1 4.29 0.05 . 1 . . . . A 3 PRO HA . 30333 1 15 . 1 . 1 3 3 PRO HB2 H 1 1.95 0.05 . 1 . . . . A 3 PRO HB2 . 30333 1 16 . 1 . 1 3 3 PRO HB3 H 1 2.39 0.05 . 1 . . . . A 3 PRO HB3 . 30333 1 17 . 1 . 1 3 3 PRO HG2 H 1 2.22 0.05 . 1 . . . . A 3 PRO HG2 . 30333 1 18 . 1 . 1 3 3 PRO HG3 H 1 2.03 0.05 . 1 . . . . A 3 PRO HG3 . 30333 1 19 . 1 . 1 3 3 PRO HD2 H 1 3.94 0.05 . 1 . . . . A 3 PRO HD2 . 30333 1 20 . 1 . 1 3 3 PRO HD3 H 1 3.94 0.05 . 1 . . . . A 3 PRO HD3 . 30333 1 21 . 1 . 1 3 3 PRO CA C 13 65.95 0.20 . 1 . . . . A 3 PRO CA . 30333 1 22 . 1 . 1 3 3 PRO CB C 13 31.77 0.20 . 1 . . . . A 3 PRO CB . 30333 1 23 . 1 . 1 3 3 PRO CG C 13 28.22 0.20 . 1 . . . . A 3 PRO CG . 30333 1 24 . 1 . 1 3 3 PRO CD C 13 50.31 0.20 . 1 . . . . A 3 PRO CD . 30333 1 25 . 1 . 1 4 4 ARG H H 1 7.97 0.05 . 1 . . . . A 4 ARG H . 30333 1 26 . 1 . 1 4 4 ARG HA H 1 3.97 0.05 . 1 . . . . A 4 ARG HA . 30333 1 27 . 1 . 1 4 4 ARG HB2 H 1 1.87 0.05 . 1 . . . . A 4 ARG HB2 . 30333 1 28 . 1 . 1 4 4 ARG HB3 H 1 1.87 0.05 . 1 . . . . A 4 ARG HB3 . 30333 1 29 . 1 . 1 4 4 ARG HG2 H 1 1.59 0.05 . 1 . . . . A 4 ARG HG2 . 30333 1 30 . 1 . 1 4 4 ARG HG3 H 1 1.73 0.05 . 1 . . . . A 4 ARG HG3 . 30333 1 31 . 1 . 1 4 4 ARG HD2 H 1 3.21 0.05 . 1 . . . . A 4 ARG HD2 . 30333 1 32 . 1 . 1 4 4 ARG HD3 H 1 3.21 0.05 . 1 . . . . A 4 ARG HD3 . 30333 1 33 . 1 . 1 4 4 ARG HE H 1 7.22 0.05 . 1 . . . . A 4 ARG HE . 30333 1 34 . 1 . 1 4 4 ARG CA C 13 59.50 0.20 . 1 . . . . A 4 ARG CA . 30333 1 35 . 1 . 1 4 4 ARG CB C 13 29.92 0.20 . 1 . . . . A 4 ARG CB . 30333 1 36 . 1 . 1 4 4 ARG CG C 13 27.55 0.20 . 1 . . . . A 4 ARG CG . 30333 1 37 . 1 . 1 5 5 GLN H H 1 7.64 0.05 . 1 . . . . A 5 GLN H . 30333 1 38 . 1 . 1 5 5 GLN HA H 1 3.82 0.05 . 1 . . . . A 5 GLN HA . 30333 1 39 . 1 . 1 5 5 GLN HB2 H 1 2.18 0.05 . 1 . . . . A 5 GLN HB2 . 30333 1 40 . 1 . 1 5 5 GLN HB3 H 1 0.99 0.05 . 1 . . . . A 5 GLN HB3 . 30333 1 41 . 1 . 1 5 5 GLN HG2 H 1 2.34 0.05 . 1 . . . . A 5 GLN HG2 . 30333 1 42 . 1 . 1 5 5 GLN HG3 H 1 2.34 0.05 . 1 . . . . A 5 GLN HG3 . 30333 1 43 . 1 . 1 5 5 GLN HE21 H 1 6.84 0.05 . 1 . . . . A 5 GLN HE21 . 30333 1 44 . 1 . 1 5 5 GLN HE22 H 1 7.52 0.05 . 1 . . . . A 5 GLN HE22 . 30333 1 45 . 1 . 1 5 5 GLN CA C 13 58.82 0.20 . 1 . . . . A 5 GLN CA . 30333 1 46 . 1 . 1 5 5 GLN CB C 13 28.32 0.20 . 1 . . . . A 5 GLN CB . 30333 1 47 . 1 . 1 5 5 GLN CG C 13 34.98 0.20 . 1 . . . . A 5 GLN CG . 30333 1 48 . 1 . 1 6 6 ALA H H 1 8.48 0.05 . 1 . . . . A 6 ALA H . 30333 1 49 . 1 . 1 6 6 ALA HA H 1 3.92 0.05 . 1 . . . . A 6 ALA HA . 30333 1 50 . 1 . 1 6 6 ALA HB1 H 1 1.31 0.05 . 1 . . . . A 6 ALA HB1 . 30333 1 51 . 1 . 1 6 6 ALA HB2 H 1 1.31 0.05 . 1 . . . . A 6 ALA HB2 . 30333 1 52 . 1 . 1 6 6 ALA HB3 H 1 1.31 0.05 . 1 . . . . A 6 ALA HB3 . 30333 1 53 . 1 . 1 6 6 ALA CA C 13 54.88 0.20 . 1 . . . . A 6 ALA CA . 30333 1 54 . 1 . 1 6 6 ALA CB C 13 17.94 0.20 . 1 . . . . A 6 ALA CB . 30333 1 55 . 1 . 1 7 7 ARG H H 1 7.95 0.05 . 1 . . . . A 7 ARG H . 30333 1 56 . 1 . 1 7 7 ARG HA H 1 3.92 0.05 . 1 . . . . A 7 ARG HA . 30333 1 57 . 1 . 1 7 7 ARG HB2 H 1 1.89 0.05 . 1 . . . . A 7 ARG HB2 . 30333 1 58 . 1 . 1 7 7 ARG HB3 H 1 1.89 0.05 . 1 . . . . A 7 ARG HB3 . 30333 1 59 . 1 . 1 7 7 ARG HG2 H 1 1.58 0.05 . 1 . . . . A 7 ARG HG2 . 30333 1 60 . 1 . 1 7 7 ARG HG3 H 1 1.84 0.05 . 1 . . . . A 7 ARG HG3 . 30333 1 61 . 1 . 1 7 7 ARG HD2 H 1 3.16 0.05 . 1 . . . . A 7 ARG HD2 . 30333 1 62 . 1 . 1 7 7 ARG HD3 H 1 3.23 0.05 . 1 . . . . A 7 ARG HD3 . 30333 1 63 . 1 . 1 7 7 ARG HE H 1 7.28 0.05 . 1 . . . . A 7 ARG HE . 30333 1 64 . 1 . 1 7 7 ARG CA C 13 59.44 0.20 . 1 . . . . A 7 ARG CA . 30333 1 65 . 1 . 1 7 7 ARG CB C 13 30.26 0.20 . 1 . . . . A 7 ARG CB . 30333 1 66 . 1 . 1 7 7 ARG CG C 13 27.86 0.20 . 1 . . . . A 7 ARG CG . 30333 1 67 . 1 . 1 8 8 ALA H H 1 7.66 0.05 . 1 . . . . A 8 ALA H . 30333 1 68 . 1 . 1 8 8 ALA HA H 1 4.12 0.05 . 1 . . . . A 8 ALA HA . 30333 1 69 . 1 . 1 8 8 ALA HB1 H 1 1.58 0.05 . 1 . . . . A 8 ALA HB1 . 30333 1 70 . 1 . 1 8 8 ALA HB2 H 1 1.58 0.05 . 1 . . . . A 8 ALA HB2 . 30333 1 71 . 1 . 1 8 8 ALA HB3 H 1 1.58 0.05 . 1 . . . . A 8 ALA HB3 . 30333 1 72 . 1 . 1 8 8 ALA CA C 13 54.74 0.20 . 1 . . . . A 8 ALA CA . 30333 1 73 . 1 . 1 8 8 ALA CB C 13 17.83 0.20 . 1 . . . . A 8 ALA CB . 30333 1 74 . 1 . 1 9 9 ALA H H 1 8.19 0.05 . 1 . . . . A 9 ALA H . 30333 1 75 . 1 . 1 9 9 ALA HA H 1 2.98 0.05 . 1 . . . . A 9 ALA HA . 30333 1 76 . 1 . 1 9 9 ALA HB1 H 1 0.92 0.05 . 1 . . . . A 9 ALA HB1 . 30333 1 77 . 1 . 1 9 9 ALA HB2 H 1 0.92 0.05 . 1 . . . . A 9 ALA HB2 . 30333 1 78 . 1 . 1 9 9 ALA HB3 H 1 0.92 0.05 . 1 . . . . A 9 ALA HB3 . 30333 1 79 . 1 . 1 9 9 ALA CA C 13 54.55 0.20 . 1 . . . . A 9 ALA CA . 30333 1 80 . 1 . 1 9 9 ALA CB C 13 17.95 0.20 . 1 . . . . A 9 ALA CB . 30333 1 81 . 1 . 1 10 10 ARG H H 1 7.75 0.05 . 1 . . . . A 10 ARG H . 30333 1 82 . 1 . 1 10 10 ARG HA H 1 4.05 0.05 . 1 . . . . A 10 ARG HA . 30333 1 83 . 1 . 1 10 10 ARG HB2 H 1 1.87 0.05 . 1 . . . . A 10 ARG HB2 . 30333 1 84 . 1 . 1 10 10 ARG HB3 H 1 1.87 0.05 . 1 . . . . A 10 ARG HB3 . 30333 1 85 . 1 . 1 10 10 ARG HG2 H 1 1.59 0.05 . 1 . . . . A 10 ARG HG2 . 30333 1 86 . 1 . 1 10 10 ARG HG3 H 1 1.76 0.05 . 1 . . . . A 10 ARG HG3 . 30333 1 87 . 1 . 1 10 10 ARG HD2 H 1 3.17 0.05 . 1 . . . . A 10 ARG HD2 . 30333 1 88 . 1 . 1 10 10 ARG HD3 H 1 3.21 0.05 . 1 . . . . A 10 ARG HD3 . 30333 1 89 . 1 . 1 10 10 ARG HE H 1 7.25 0.05 . 1 . . . . A 10 ARG HE . 30333 1 90 . 1 . 1 10 10 ARG CA C 13 58.95 0.20 . 1 . . . . A 10 ARG CA . 30333 1 91 . 1 . 1 10 10 ARG CB C 13 30.13 0.20 . 1 . . . . A 10 ARG CB . 30333 1 92 . 1 . 1 10 10 ARG CG C 13 27.57 0.20 . 1 . . . . A 10 ARG CG . 30333 1 93 . 1 . 1 11 11 ALA H H 1 7.79 0.05 . 1 . . . . A 11 ALA H . 30333 1 94 . 1 . 1 11 11 ALA HA H 1 4.14 0.05 . 1 . . . . A 11 ALA HA . 30333 1 95 . 1 . 1 11 11 ALA HB1 H 1 1.48 0.05 . 1 . . . . A 11 ALA HB1 . 30333 1 96 . 1 . 1 11 11 ALA HB2 H 1 1.48 0.05 . 1 . . . . A 11 ALA HB2 . 30333 1 97 . 1 . 1 11 11 ALA HB3 H 1 1.48 0.05 . 1 . . . . A 11 ALA HB3 . 30333 1 98 . 1 . 1 11 11 ALA CA C 13 54.41 0.20 . 1 . . . . A 11 ALA CA . 30333 1 99 . 1 . 1 11 11 ALA CB C 13 18.07 0.20 . 1 . . . . A 11 ALA CB . 30333 1 100 . 1 . 1 12 12 ALA H H 1 7.54 0.05 . 1 . . . . A 12 ALA H . 30333 1 101 . 1 . 1 12 12 ALA HA H 1 4.41 0.05 . 1 . . . . A 12 ALA HA . 30333 1 102 . 1 . 1 12 12 ALA HB1 H 1 1.66 0.05 . 1 . . . . A 12 ALA HB1 . 30333 1 103 . 1 . 1 12 12 ALA HB2 H 1 1.66 0.05 . 1 . . . . A 12 ALA HB2 . 30333 1 104 . 1 . 1 12 12 ALA HB3 H 1 1.66 0.05 . 1 . . . . A 12 ALA HB3 . 30333 1 105 . 1 . 1 12 12 ALA CA C 13 52.10 0.20 . 1 . . . . A 12 ALA CA . 30333 1 106 . 1 . 1 12 12 ALA CB C 13 20.12 0.20 . 1 . . . . A 12 ALA CB . 30333 1 107 . 1 . 1 13 13 DAL H H 1 7.53 0.05 . 1 . . . . A 13 DAL H . 30333 1 108 . 1 . 1 13 13 DAL CA C 13 53.43 0.20 . 1 . . . . A 13 DAL CA . 30333 1 109 . 1 . 1 13 13 DAL CB C 13 19.59 0.20 . 1 . . . . A 13 DAL CB . 30333 1 110 . 1 . 1 13 13 DAL HA H 1 4.33 0.05 . 1 . . . . A 13 DAL HA . 30333 1 111 . 1 . 1 13 13 DAL HB1 H 1 1.49 0.05 . 1 . . . . A 13 DAL HB1 . 30333 1 112 . 1 . 1 13 13 DAL HB2 H 1 1.49 0.05 . 1 . . . . A 13 DAL HB2 . 30333 1 113 . 1 . 1 13 13 DAL HB3 H 1 1.49 0.05 . 1 . . . . A 13 DAL HB3 . 30333 1 114 . 1 . 1 14 14 CYS HA H 1 4.62 0.05 . 1 . . . . A 14 CYS HA . 30333 1 115 . 1 . 1 14 14 CYS HB2 H 1 2.79 0.05 . 1 . . . . A 14 CYS HB2 . 30333 1 116 . 1 . 1 14 14 CYS HB3 H 1 2.79 0.05 . 1 . . . . A 14 CYS HB3 . 30333 1 117 . 1 . 1 14 14 CYS CB C 13 35.58 0.20 . 1 . . . . A 14 CYS CB . 30333 1 118 . 1 . 1 15 15 NH2 HN1 H 1 8.13 0.05 . 1 . . . . A 15 NH2 HN1 . 30333 1 119 . 2 . 2 1 1 B0I HB12 H 1 3.64 0.05 . 1 . . . . A 101 B0I HB12 . 30333 1 120 . 2 . 2 1 1 B0I HB11 H 1 3.75 0.05 . 1 . . . . A 101 B0I HB11 . 30333 1 121 . 2 . 2 1 1 B0I HD1 H 1 7.29 0.05 . 1 . . . . A 101 B0I HD1 . 30333 1 122 . 2 . 2 1 1 B0I HD2 H 1 7.12 0.05 . 1 . . . . A 101 B0I HD2 . 30333 1 stop_ save_