################################### # 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 30363 _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 $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' . . . 30363 1 2 '2D 1H-1H TOCSY' . . . 30363 1 3 '2D 1H-1H NOESY' . . . 30363 1 4 '2D 1H-1H NOESY' . . . 30363 1 5 '2D 1H-1H TOCSY' . . . 30363 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.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 DCY H H 1 8.231 0.00 . . . . . . A 1 DCY H1 . 30363 1 2 . 1 1 1 1 DCY N N 15 117.599 0.00 . . . . . . A 1 DCY N . 30363 1 3 . 1 1 1 1 DCY HA H 1 4.348 0.00 . . . . . . A 1 DCY HA . 30363 1 4 . 1 1 1 1 DCY HB2 H 1 2.979 0.00 . . . . . . A 1 DCY HB2 . 30363 1 5 . 1 1 1 1 DCY HB3 H 1 2.803 0.00 . . . . . . A 1 DCY HB3 . 30363 1 6 . 1 1 2 2 ASN H H 1 9.171 0.00 . . . . . . A 2 ASN H . 30363 1 7 . 1 1 2 2 ASN HA H 1 4.851 0.00 . . . . . . A 2 ASN HA . 30363 1 8 . 1 1 2 2 ASN HB2 H 1 2.884 0.00 . . . . . . A 2 ASN HB2 . 30363 1 9 . 1 1 2 2 ASN HB3 H 1 2.564 0.00 . . . . . . A 2 ASN HB3 . 30363 1 10 . 1 1 2 2 ASN HD21 H 1 7.598 0.04 . . . . . . A 2 ASN HD21 . 30363 1 11 . 1 1 2 2 ASN HD22 H 1 6.849 0.00 . . . . . . A 2 ASN HD22 . 30363 1 12 . 1 1 2 2 ASN ND2 N 15 112.514 0.05 . . . . . . A 2 ASN ND2 . 30363 1 13 . 1 1 3 3 DVA H H 1 8.022 0.00 . . . . . . A 3 DVA H . 30363 1 14 . 1 1 3 3 DVA N N 15 123.488 0.00 . . . . . . A 3 DVA N . 30363 1 15 . 1 1 3 3 DVA HA H 1 4.415 0.00 . . . . . . A 3 DVA HA . 30363 1 16 . 1 1 3 3 DVA HB H 1 2.183 0.00 . . . . . . A 3 DVA HB . 30363 1 17 . 1 1 3 3 DVA HG11 H 1 0.803 0.00 . . . . . . A 3 DVA HG11 . 30363 1 18 . 1 1 3 3 DVA HG21 H 1 0.990 0.00 . . . . . . A 3 DVA HG21 . 30363 1 19 . 1 1 4 4 DPR HA H 1 4.335 0.00 . . . . . . A 4 DPR HA . 30363 1 20 . 1 1 4 4 DPR HB2 H 1 1.773 0.00 . . . . . . A 4 DPR HB2 . 30363 1 21 . 1 1 4 4 DPR HB3 H 1 2.222 0.01 . . . . . . A 4 DPR HB3 . 30363 1 22 . 1 1 4 4 DPR HD2 H 1 3.776 0.00 . . . . . . A 4 DPR HD2 . 30363 1 23 . 1 1 4 4 DPR HD3 H 1 3.622 0.01 . . . . . . A 4 DPR HD3 . 30363 1 24 . 1 1 4 4 DPR HG2 H 1 1.902 0.01 . . . . . . A 4 DPR HG2 . 30363 1 25 . 1 1 4 4 DPR HG3 H 1 1.987 0.00 . . . . . . A 4 DPR HG3 . 30363 1 26 . 1 1 5 5 ASP H H 1 8.512 0.03 . . . . . . A 5 ASP H . 30363 1 27 . 1 1 5 5 ASP HA H 1 4.776 0.00 . . . . . . A 5 ASP HA . 30363 1 28 . 1 1 5 5 ASP HB2 H 1 2.803 0.00 . . . . . . A 5 ASP HB2 . 30363 1 29 . 1 1 5 5 ASP HB3 H 1 2.803 0.00 . . . . . . A 5 ASP HB3 . 30363 1 30 . 1 1 5 5 ASP N N 15 118.861 0.00 . . . . . . A 5 ASP N . 30363 1 31 . 1 1 6 6 VAL H H 1 7.377 0.00 . . . . . . A 6 VAL H . 30363 1 32 . 1 1 6 6 VAL HA H 1 4.533 0.00 . . . . . . A 6 VAL HA . 30363 1 33 . 1 1 6 6 VAL HB H 1 2.296 0.01 . . . . . . A 6 VAL HB . 30363 1 34 . 1 1 6 6 VAL HG11 H 1 0.865 0.00 . . . . . . A 6 VAL HG11 . 30363 1 35 . 1 1 6 6 VAL HG12 H 1 0.865 0.00 . . . . . . A 6 VAL HG12 . 30363 1 36 . 1 1 6 6 VAL HG13 H 1 0.865 0.00 . . . . . . A 6 VAL HG13 . 30363 1 37 . 1 1 6 6 VAL HG21 H 1 0.967 0.00 . . . . . . A 6 VAL HG21 . 30363 1 38 . 1 1 6 6 VAL HG22 H 1 0.967 0.00 . . . . . . A 6 VAL HG22 . 30363 1 39 . 1 1 6 6 VAL HG23 H 1 0.967 0.00 . . . . . . A 6 VAL HG23 . 30363 1 40 . 1 1 7 7 TYR H H 1 8.290 0.03 . . . . . . A 7 TYR H . 30363 1 41 . 1 1 7 7 TYR HA H 1 4.793 0.01 . . . . . . A 7 TYR HA . 30363 1 42 . 1 1 7 7 TYR HB2 H 1 2.877 0.00 . . . . . . A 7 TYR HB2 . 30363 1 43 . 1 1 7 7 TYR HB3 H 1 2.877 0.00 . . . . . . A 7 TYR HB3 . 30363 1 44 . 1 1 7 7 TYR HD1 H 1 6.986 0.01 . . . . . . A 7 TYR HD1 . 30363 1 45 . 1 1 7 7 TYR HD2 H 1 6.986 0.01 . . . . . . A 7 TYR HD2 . 30363 1 46 . 1 1 7 7 TYR HE1 H 1 6.786 0.00 . . . . . . A 7 TYR HE1 . 30363 1 47 . 1 1 7 7 TYR HE2 H 1 6.786 0.00 . . . . . . A 7 TYR HE2 . 30363 1 48 . 1 1 7 7 TYR N N 15 120.193 0.00 . . . . . . A 7 TYR N . 30363 1 49 . 1 1 8 8 CYS H H 1 8.990 0.02 . . . . . . A 8 CYS H . 30363 1 50 . 1 1 8 8 CYS HA H 1 5.025 0.00 . . . . . . A 8 CYS HA . 30363 1 51 . 1 1 8 8 CYS HB2 H 1 3.391 0.00 . . . . . . A 8 CYS HB2 . 30363 1 52 . 1 1 8 8 CYS HB3 H 1 3.201 0.00 . . . . . . A 8 CYS HB3 . 30363 1 53 . 1 1 8 8 CYS N N 15 124.680 0.00 . . . . . . A 8 CYS N . 30363 1 54 . 1 1 9 9 DPR HA H 1 4.415 0.00 . . . . . . A 9 DPR HA . 30363 1 55 . 1 1 9 9 DPR HB2 H 1 1.976 0.00 . . . . . . A 9 DPR HB2 . 30363 1 56 . 1 1 9 9 DPR HB3 H 1 2.386 0.00 . . . . . . A 9 DPR HB3 . 30363 1 57 . 1 1 9 9 DPR HD2 H 1 4.120 0.00 . . . . . . A 9 DPR HD2 . 30363 1 58 . 1 1 9 9 DPR HD3 H 1 3.923 0.00 . . . . . . A 9 DPR HD3 . 30363 1 59 . 1 1 9 9 DPR HG3 H 1 2.044 0.00 . . . . . . A 9 DPR HG3 . 30363 1 60 . 1 1 10 10 DSG H H 1 8.520 0.00 . . . . . . A 10 DSG H . 30363 1 61 . 1 1 10 10 DSG N N 15 111.903 0.00 . . . . . . A 10 DSG N . 30363 1 62 . 1 1 10 10 DSG HA H 1 4.777 0.00 . . . . . . A 10 DSG HA . 30363 1 63 . 1 1 10 10 DSG HB2 H 1 2.848 0.00 . . . . . . A 10 DSG HB2 . 30363 1 64 . 1 1 10 10 DSG HB3 H 1 2.780 0.00 . . . . . . A 10 DSG HB3 . 30363 1 65 . 1 1 10 10 DSG HD21 H 1 7.531 0.00 . . . . . . A 10 DSG HD21 . 30363 1 66 . 1 1 10 10 DSG HD22 H 1 6.828 0.00 . . . . . . A 10 DSG HD22 . 30363 1 67 . 1 1 10 10 DSG ND2 N 15 113.290 0.11 . . . . . . A 10 DSG ND2 . 30363 1 68 . 1 1 11 11 LYS H H 1 7.576 0.01 . . . . . . A 11 LYS H . 30363 1 69 . 1 1 11 11 LYS HA H 1 4.591 0.00 . . . . . . A 11 LYS HA . 30363 1 70 . 1 1 11 11 LYS HB2 H 1 1.697 0.00 . . . . . . A 11 LYS HB2 . 30363 1 71 . 1 1 11 11 LYS HB3 H 1 1.697 0.00 . . . . . . A 11 LYS HB3 . 30363 1 72 . 1 1 11 11 LYS HG2 H 1 1.300 0.00 . . . . . . A 11 LYS HG2 . 30363 1 73 . 1 1 11 11 LYS HG3 H 1 1.300 0.00 . . . . . . A 11 LYS HG3 . 30363 1 74 . 1 1 11 11 LYS N N 15 119.632 0.00 . . . . . . A 11 LYS N . 30363 1 75 . 1 1 12 12 TYR H H 1 8.561 0.03 . . . . . . A 12 TYR H . 30363 1 76 . 1 1 12 12 TYR HA H 1 3.772 0.00 . . . . . . A 12 TYR HA . 30363 1 77 . 1 1 12 12 TYR HB2 H 1 2.611 0.00 . . . . . . A 12 TYR HB2 . 30363 1 78 . 1 1 12 12 TYR HB3 H 1 2.408 0.00 . . . . . . A 12 TYR HB3 . 30363 1 79 . 1 1 12 12 TYR HD1 H 1 6.782 0.00 . . . . . . A 12 TYR HD1 . 30363 1 80 . 1 1 12 12 TYR HD2 H 1 6.523 0.00 . . . . . . A 12 TYR HD2 . 30363 1 81 . 1 1 12 12 TYR HE1 H 1 6.994 0.00 . . . . . . A 12 TYR HE1 . 30363 1 82 . 1 1 12 12 TYR HE2 H 1 6.605 0.00 . . . . . . A 12 TYR HE2 . 30363 1 83 . 1 1 12 12 TYR N N 15 122.506 0.00 . . . . . . A 12 TYR N . 30363 1 84 . 1 1 13 13 DVA H H 1 7.329 0.00 . . . . . . A 13 DVA H . 30363 1 85 . 1 1 13 13 DVA N N 15 126.923 0.00 . . . . . . A 13 DVA N . 30363 1 86 . 1 1 13 13 DVA HA H 1 4.207 0.00 . . . . . . A 13 DVA HA . 30363 1 87 . 1 1 13 13 DVA HB H 1 1.811 0.00 . . . . . . A 13 DVA HB . 30363 1 88 . 1 1 13 13 DVA HG11 H 1 0.420 0.00 . . . . . . A 13 DVA HG11 . 30363 1 89 . 1 1 14 14 DPR HA H 1 4.237 0.00 . . . . . . A 14 DPR HA . 30363 1 90 . 1 1 14 14 DPR HB2 H 1 1.700 0.00 . . . . . . A 14 DPR HB2 . 30363 1 91 . 1 1 14 14 DPR HB3 H 1 2.216 0.00 . . . . . . A 14 DPR HB3 . 30363 1 92 . 1 1 14 14 DPR HD2 H 1 3.676 0.00 . . . . . . A 14 DPR HD2 . 30363 1 93 . 1 1 14 14 DPR HD3 H 1 3.379 0.00 . . . . . . A 14 DPR HD3 . 30363 1 94 . 1 1 14 14 DPR HG2 H 1 1.822 0.01 . . . . . . A 14 DPR HG2 . 30363 1 95 . 1 1 14 14 DPR HG3 H 1 1.978 0.00 . . . . . . A 14 DPR HG3 . 30363 1 stop_ save_