################################### # 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 31019 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '1D 1H' . . . 31019 1 2 '2D 1H-15N SOFAST' . . . 31019 1 3 '2D 1H-13C HSQC-ed' . . . 31019 1 4 '2D 1H-13C HMBC' . . . 31019 1 5 '2D 1H-1H NOESY' . . . 31019 1 6 '2D 1H-1H ROESY' . . . 31019 1 7 '2D 1H-13C HSQC-TOCSY' . . . 31019 1 8 '2D 1H-1H TOCSY' . . . 31019 1 9 '2D 1H-1H DQF-COSY' . . . 31019 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 DPR C C 13 174.2 0.2 . 1 . . . . A 1 DPR C . 31019 1 2 . 1 . 1 1 1 DPR CA C 13 56.9 0.2 . 1 . . . . A 1 DPR CA . 31019 1 3 . 1 . 1 1 1 DPR CB C 13 29.6 0.2 . 1 . . . . A 1 DPR CB . 31019 1 4 . 1 . 1 1 1 DPR CD C 13 47.2 0.2 . 1 . . . . A 1 DPR CD . 31019 1 5 . 1 . 1 1 1 DPR CG C 13 25.7 0.2 . 1 . . . . A 1 DPR CG . 31019 1 6 . 1 . 1 1 1 DPR HA H 1 4.58 0.02 . 1 . . . . A 1 DPR HA . 31019 1 7 . 1 . 1 1 1 DPR HB2 H 1 2.14 0.02 . 2 . . . . A 1 DPR HB2 . 31019 1 8 . 1 . 1 1 1 DPR HB3 H 1 2.09 0.02 . 2 . . . . A 1 DPR HB3 . 31019 1 9 . 1 . 1 1 1 DPR HD2 H 1 3.81 0.02 . 2 . . . . A 1 DPR HD2 . 31019 1 10 . 1 . 1 1 1 DPR HD3 H 1 3.76 0.02 . 2 . . . . A 1 DPR HD3 . 31019 1 11 . 1 . 1 1 1 DPR HG2 H 1 2.25 0.02 . 2 . . . . A 1 DPR HG2 . 31019 1 12 . 1 . 1 1 1 DPR HG3 H 1 2.02 0.02 . 2 . . . . A 1 DPR HG3 . 31019 1 13 . 1 . 1 2 2 MAA C C 13 171.1 0.2 . 1 . . . . A 2 MAA C . 31019 1 14 . 1 . 1 2 2 MAA CA C 13 54.2 0.2 . 1 . . . . A 2 MAA CA . 31019 1 15 . 1 . 1 2 2 MAA CB C 13 14.1 0.2 . 1 . . . . A 2 MAA CB . 31019 1 16 . 1 . 1 2 2 MAA CM C 13 32.0 0.2 . 1 . . . . A 2 MAA CM . 31019 1 17 . 1 . 1 2 2 MAA HA H 1 5.03 0.02 . 1 . . . . A 2 MAA HA . 31019 1 18 . 1 . 1 2 2 MAA HB1 H 1 1.50 0.02 . 1 . . . . A 2 MAA HB1 . 31019 1 19 . 1 . 1 2 2 MAA HM1 H 1 3.15 0.02 . 1 . . . . A 2 MAA HM1 . 31019 1 20 . 1 . 1 3 3 ALA H H 1 7.69 0.02 . 1 . . . . A 3 ALA H . 31019 1 21 . 1 . 1 3 3 ALA HA H 1 4.47 0.02 . 1 . . . . A 3 ALA HA . 31019 1 22 . 1 . 1 3 3 ALA HB1 H 1 1.40 0.02 . 1 . . . . A 3 ALA HB1 . 31019 1 23 . 1 . 1 3 3 ALA HB2 H 1 1.40 0.02 . 1 . . . . A 3 ALA HB2 . 31019 1 24 . 1 . 1 3 3 ALA HB3 H 1 1.40 0.02 . 1 . . . . A 3 ALA HB3 . 31019 1 25 . 1 . 1 3 3 ALA C C 13 174.0 0.2 . 1 . . . . A 3 ALA C . 31019 1 26 . 1 . 1 3 3 ALA CA C 13 49.6 0.2 . 1 . . . . A 3 ALA CA . 31019 1 27 . 1 . 1 3 3 ALA CB C 13 16.3 0.2 . 1 . . . . A 3 ALA CB . 31019 1 28 . 1 . 1 3 3 ALA N N 15 118.6 0.2 . 1 . . . . A 3 ALA N . 31019 1 29 . 1 . 1 4 4 DVA H H 1 6.90 0.02 . 1 . . . . A 4 DVA H . 31019 1 30 . 1 . 1 4 4 DVA C C 13 173.6 0.2 . 1 . . . . A 4 DVA C . 31019 1 31 . 1 . 1 4 4 DVA N N 15 120.0 0.2 . 1 . . . . A 4 DVA N . 31019 1 32 . 1 . 1 4 4 DVA CA C 13 56.4 0.2 . 1 . . . . A 4 DVA CA . 31019 1 33 . 1 . 1 4 4 DVA CB C 13 29.7 0.2 . 1 . . . . A 4 DVA CB . 31019 1 34 . 1 . 1 4 4 DVA CG1 C 13 18.9 0.2 . 2 . . . . A 4 DVA CG1 . 31019 1 35 . 1 . 1 4 4 DVA CG2 C 13 19.6 0.2 . 2 . . . . A 4 DVA CG2 . 31019 1 36 . 1 . 1 4 4 DVA HA H 1 4.16 0.02 . 1 . . . . A 4 DVA HA . 31019 1 37 . 1 . 1 4 4 DVA HB H 1 2.18 0.02 . 1 . . . . A 4 DVA HB . 31019 1 38 . 1 . 1 4 4 DVA HG11 H 1 0.90 0.02 . 2 . . . . A 4 DVA HG11 . 31019 1 39 . 1 . 1 4 4 DVA HG21 H 1 1.00 0.02 . 2 . . . . A 4 DVA HG21 . 31019 1 40 . 1 . 1 5 5 MLE C C 13 170.7 0.2 . 1 . . . . A 5 MLE C . 31019 1 41 . 1 . 1 5 5 MLE CA C 13 55.3 0.2 . 1 . . . . A 5 MLE CA . 31019 1 42 . 1 . 1 5 5 MLE CB C 13 35.8 0.2 . 1 . . . . A 5 MLE CB . 31019 1 43 . 1 . 1 5 5 MLE CD1 C 13 20.8 0.2 . 2 . . . . A 5 MLE CD1 . 31019 1 44 . 1 . 1 5 5 MLE CD2 C 13 23.6 0.2 . 2 . . . . A 5 MLE CD2 . 31019 1 45 . 1 . 1 5 5 MLE CG C 13 24.8 0.2 . 1 . . . . A 5 MLE CG . 31019 1 46 . 1 . 1 5 5 MLE CN C 13 31.2 0.2 . 1 . . . . A 5 MLE CN . 31019 1 47 . 1 . 1 5 5 MLE HA H 1 5.36 0.02 . 1 . . . . A 5 MLE HA . 31019 1 48 . 1 . 1 5 5 MLE HB2 H 1 1.87 0.02 . 2 . . . . A 5 MLE HB2 . 31019 1 49 . 1 . 1 5 5 MLE HB3 H 1 1.63 0.02 . 2 . . . . A 5 MLE HB3 . 31019 1 50 . 1 . 1 5 5 MLE HD11 H 1 0.85 0.02 . 2 . . . . A 5 MLE HD11 . 31019 1 51 . 1 . 1 5 5 MLE HD21 H 1 0.93 0.02 . 2 . . . . A 5 MLE HD21 . 31019 1 52 . 1 . 1 5 5 MLE HG H 1 1.38 0.02 . 1 . . . . A 5 MLE HG . 31019 1 53 . 1 . 1 5 5 MLE HN1 H 1 3.12 0.02 . 1 . . . . A 5 MLE HN1 . 31019 1 54 . 1 . 1 6 6 LEU H H 1 6.93 0.02 . 1 . . . . A 6 LEU H . 31019 1 55 . 1 . 1 6 6 LEU HA H 1 4.58 0.02 . 1 . . . . A 6 LEU HA . 31019 1 56 . 1 . 1 6 6 LEU HB2 H 1 1.51 0.02 . 2 . . . . A 6 LEU HB2 . 31019 1 57 . 1 . 1 6 6 LEU HB3 H 1 1.87 0.02 . 2 . . . . A 6 LEU HB3 . 31019 1 58 . 1 . 1 6 6 LEU HG H 1 1.70 0.02 . 1 . . . . A 6 LEU HG . 31019 1 59 . 1 . 1 6 6 LEU HD11 H 1 0.96 0.02 . 2 . . . . A 6 LEU HD11 . 31019 1 60 . 1 . 1 6 6 LEU HD12 H 1 0.96 0.02 . 2 . . . . A 6 LEU HD12 . 31019 1 61 . 1 . 1 6 6 LEU HD13 H 1 0.96 0.02 . 2 . . . . A 6 LEU HD13 . 31019 1 62 . 1 . 1 6 6 LEU HD21 H 1 0.98 0.02 . 2 . . . . A 6 LEU HD21 . 31019 1 63 . 1 . 1 6 6 LEU HD22 H 1 0.98 0.02 . 2 . . . . A 6 LEU HD22 . 31019 1 64 . 1 . 1 6 6 LEU HD23 H 1 0.98 0.02 . 2 . . . . A 6 LEU HD23 . 31019 1 65 . 1 . 1 6 6 LEU CA C 13 50.4 0.2 . 1 . . . . A 6 LEU CA . 31019 1 66 . 1 . 1 6 6 LEU CB C 13 41.1 0.2 . 1 . . . . A 6 LEU CB . 31019 1 67 . 1 . 1 6 6 LEU CG C 13 25.0 0.2 . 1 . . . . A 6 LEU CG . 31019 1 68 . 1 . 1 6 6 LEU CD1 C 13 21.3 0.2 . 2 . . . . A 6 LEU CD1 . 31019 1 69 . 1 . 1 6 6 LEU CD2 C 13 23.4 0.2 . 2 . . . . A 6 LEU CD2 . 31019 1 70 . 1 . 1 6 6 LEU N N 15 116.3 0.2 . 1 . . . . A 6 LEU N . 31019 1 71 . 1 . 1 7 7 LEU H H 1 5.82 0.02 . 1 . . . . A 7 LEU H . 31019 1 72 . 1 . 1 7 7 LEU HA H 1 4.11 0.02 . 1 . . . . A 7 LEU HA . 31019 1 73 . 1 . 1 7 7 LEU HB2 H 1 1.69 0.02 . 2 . . . . A 7 LEU HB2 . 31019 1 74 . 1 . 1 7 7 LEU HB3 H 1 1.26 0.02 . 2 . . . . A 7 LEU HB3 . 31019 1 75 . 1 . 1 7 7 LEU HG H 1 1.78 0.02 . 1 . . . . A 7 LEU HG . 31019 1 76 . 1 . 1 7 7 LEU HD11 H 1 0.86 0.02 . 2 . . . . A 7 LEU HD11 . 31019 1 77 . 1 . 1 7 7 LEU HD12 H 1 0.86 0.02 . 2 . . . . A 7 LEU HD12 . 31019 1 78 . 1 . 1 7 7 LEU HD13 H 1 0.86 0.02 . 2 . . . . A 7 LEU HD13 . 31019 1 79 . 1 . 1 7 7 LEU HD21 H 1 0.98 0.02 . 2 . . . . A 7 LEU HD21 . 31019 1 80 . 1 . 1 7 7 LEU HD22 H 1 0.98 0.02 . 2 . . . . A 7 LEU HD22 . 31019 1 81 . 1 . 1 7 7 LEU HD23 H 1 0.98 0.02 . 2 . . . . A 7 LEU HD23 . 31019 1 82 . 1 . 1 7 7 LEU CA C 13 51.8 0.2 . 1 . . . . A 7 LEU CA . 31019 1 83 . 1 . 1 7 7 LEU CB C 13 38.7 0.2 . 1 . . . . A 7 LEU CB . 31019 1 84 . 1 . 1 7 7 LEU CG C 13 24.7 0.2 . 1 . . . . A 7 LEU CG . 31019 1 85 . 1 . 1 7 7 LEU CD1 C 13 20.4 0.2 . 2 . . . . A 7 LEU CD1 . 31019 1 86 . 1 . 1 7 7 LEU CD2 C 13 23.4 0.2 . 2 . . . . A 7 LEU CD2 . 31019 1 87 . 1 . 1 8 8 PRO HA H 1 4.28 0.02 . 1 . . . . A 8 PRO HA . 31019 1 88 . 1 . 1 8 8 PRO HB2 H 1 2.60 0.02 . 2 . . . . A 8 PRO HB2 . 31019 1 89 . 1 . 1 8 8 PRO HB3 H 1 2.00 0.02 . 2 . . . . A 8 PRO HB3 . 31019 1 90 . 1 . 1 8 8 PRO HG2 H 1 1.88 0.02 . 2 . . . . A 8 PRO HG2 . 31019 1 91 . 1 . 1 8 8 PRO HG3 H 1 1.67 0.02 . 2 . . . . A 8 PRO HG3 . 31019 1 92 . 1 . 1 8 8 PRO HD2 H 1 3.51 0.02 . 2 . . . . A 8 PRO HD2 . 31019 1 93 . 1 . 1 8 8 PRO HD3 H 1 3.38 0.02 . 2 . . . . A 8 PRO HD3 . 31019 1 94 . 1 . 1 8 8 PRO C C 13 170.4 0.2 . 1 . . . . A 8 PRO C . 31019 1 95 . 1 . 1 8 8 PRO CA C 13 60.7 0.2 . 1 . . . . A 8 PRO CA . 31019 1 96 . 1 . 1 8 8 PRO CB C 13 31.7 0.2 . 1 . . . . A 8 PRO CB . 31019 1 97 . 1 . 1 8 8 PRO CG C 13 22.0 0.2 . 1 . . . . A 8 PRO CG . 31019 1 98 . 1 . 1 8 8 PRO CD C 13 46.9 0.2 . 1 . . . . A 8 PRO CD . 31019 1 99 . 1 . 1 9 9 DLE H H 1 8.15 0.02 . 1 . . . . A 9 DLE H . 31019 1 100 . 1 . 1 9 9 DLE C C 13 172.5 0.2 . 1 . . . . A 9 DLE C . 31019 1 101 . 1 . 1 9 9 DLE N N 15 123.7 0.2 . 1 . . . . A 9 DLE N . 31019 1 102 . 1 . 1 9 9 DLE CA C 13 50.5 0.2 . 1 . . . . A 9 DLE CA . 31019 1 103 . 1 . 1 9 9 DLE CB C 13 36.9 0.2 . 1 . . . . A 9 DLE CB . 31019 1 104 . 1 . 1 9 9 DLE CD1 C 13 20.9 0.2 . 2 . . . . A 9 DLE CD1 . 31019 1 105 . 1 . 1 9 9 DLE CD2 C 13 22.5 0.2 . 2 . . . . A 9 DLE CD2 . 31019 1 106 . 1 . 1 9 9 DLE CG C 13 26.0 0.2 . 1 . . . . A 9 DLE CG . 31019 1 107 . 1 . 1 9 9 DLE HA H 1 4.92 0.02 . 1 . . . . A 9 DLE HA . 31019 1 108 . 1 . 1 9 9 DLE HB2 H 1 1.93 0.02 . 2 . . . . A 9 DLE HB2 . 31019 1 109 . 1 . 1 9 9 DLE HB3 H 1 1.49 0.02 . 2 . . . . A 9 DLE HB3 . 31019 1 110 . 1 . 1 9 9 DLE HD11 H 1 0.93 0.02 . 2 . . . . A 9 DLE HD11 . 31019 1 111 . 1 . 1 9 9 DLE HD21 H 1 0.82 0.02 . 2 . . . . A 9 DLE HD21 . 31019 1 112 . 1 . 1 9 9 DLE HG H 1 1.38 0.02 . 1 . . . . A 9 DLE HG . 31019 1 stop_ save_