################################### # 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 34956 _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' . . . 34956 1 2 '3D 1H-15N NOESY' . . . 34956 1 3 '3D 1H-15N TOCSY' . . . 34956 1 4 '2D 1H-1H NOESY' . . . 34956 1 5 '2D 1H-1H TOCSY' . . . 34956 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 PRO HA H 1 4.331 0.003 . 1 . . . . A 1 PRO HA . 34956 1 2 . 1 . 1 1 1 PRO HB2 H 1 1.878 0.000 . 1 . . . . A 1 PRO HB2 . 34956 1 3 . 1 . 1 1 1 PRO HG2 H 1 1.931 0.005 . 2 . . . . A 1 PRO HG2 . 34956 1 4 . 1 . 1 1 1 PRO HG3 H 1 2.339 0.003 . 2 . . . . A 1 PRO HG3 . 34956 1 5 . 1 . 1 1 1 PRO HD2 H 1 3.285 0.001 . 1 . . . . A 1 PRO HD2 . 34956 1 6 . 1 . 1 2 2 SER HA H 1 4.432 0.001 . 1 . . . . A 2 SER HA . 34956 1 7 . 1 . 1 2 2 SER HB2 H 1 3.724 0.004 . 1 . . . . A 2 SER HB2 . 34956 1 8 . 1 . 1 3 3 ILE H H 1 8.228 0.003 . 1 . . . . A 3 ILE H . 34956 1 9 . 1 . 1 3 3 ILE HA H 1 4.132 0.004 . 1 . . . . A 3 ILE HA . 34956 1 10 . 1 . 1 3 3 ILE HB H 1 1.723 0.004 . 1 . . . . A 3 ILE HB . 34956 1 11 . 1 . 1 3 3 ILE HG12 H 1 1.312 0.006 . 2 . . . . A 3 ILE HG12 . 34956 1 12 . 1 . 1 3 3 ILE HG13 H 1 1.046 0.006 . 2 . . . . A 3 ILE HG13 . 34956 1 13 . 1 . 1 3 3 ILE HG21 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG21 . 34956 1 14 . 1 . 1 3 3 ILE HG22 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG22 . 34956 1 15 . 1 . 1 3 3 ILE HG23 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG23 . 34956 1 16 . 1 . 1 3 3 ILE HD11 H 1 0.729 0.003 . 1 . . . . A 3 ILE HD11 . 34956 1 17 . 1 . 1 3 3 ILE HD12 H 1 0.729 0.003 . 1 . . . . A 3 ILE HD12 . 34956 1 18 . 1 . 1 3 3 ILE HD13 H 1 0.729 0.003 . 1 . . . . A 3 ILE HD13 . 34956 1 19 . 1 . 1 4 4 CYS H H 1 8.376 0.003 . 1 . . . . A 4 CYS H . 34956 1 20 . 1 . 1 4 4 CYS HA H 1 4.558 0.004 . 1 . . . . A 4 CYS HA . 34956 1 21 . 1 . 1 4 4 CYS HB2 H 1 2.927 0.010 . 2 . . . . A 4 CYS HB2 . 34956 1 22 . 1 . 1 4 4 CYS HB3 H 1 3.091 0.003 . 2 . . . . A 4 CYS HB3 . 34956 1 23 . 1 . 1 5 5 HIS H H 1 7.753 0.002 . 1 . . . . A 5 HIS H . 34956 1 24 . 1 . 1 5 5 HIS HA H 1 4.565 0.005 . 1 . . . . A 5 HIS HA . 34956 1 25 . 1 . 1 5 5 HIS HB2 H 1 2.962 0.005 . 2 . . . . A 5 HIS HB2 . 34956 1 26 . 1 . 1 5 5 HIS HB3 H 1 2.884 0.001 . 2 . . . . A 5 HIS HB3 . 34956 1 27 . 1 . 1 5 5 HIS HD2 H 1 7.034 0.001 . 1 . . . . A 5 HIS HD2 . 34956 1 28 . 1 . 1 6 6 VAL H H 1 7.999 0.003 . 1 . . . . A 6 VAL H . 34956 1 29 . 1 . 1 6 6 VAL HA H 1 3.905 0.003 . 1 . . . . A 6 VAL HA . 34956 1 30 . 1 . 1 6 6 VAL HB H 1 1.864 0.003 . 1 . . . . A 6 VAL HB . 34956 1 31 . 1 . 1 6 6 VAL HG11 H 1 0.681 0.005 . 2 . . . . A 6 VAL HG11 . 34956 1 32 . 1 . 1 6 6 VAL HG12 H 1 0.681 0.005 . 2 . . . . A 6 VAL HG12 . 34956 1 33 . 1 . 1 6 6 VAL HG13 H 1 0.681 0.005 . 2 . . . . A 6 VAL HG13 . 34956 1 34 . 1 . 1 6 6 VAL HG21 H 1 0.711 0.004 . 2 . . . . A 6 VAL HG21 . 34956 1 35 . 1 . 1 6 6 VAL HG22 H 1 0.711 0.004 . 2 . . . . A 6 VAL HG22 . 34956 1 36 . 1 . 1 6 6 VAL HG23 H 1 0.711 0.004 . 2 . . . . A 6 VAL HG23 . 34956 1 37 . 1 . 1 7 7 HIS H H 1 8.564 0.005 . 1 . . . . A 7 HIS H . 34956 1 38 . 1 . 1 7 7 HIS HA H 1 4.535 0.004 . 1 . . . . A 7 HIS HA . 34956 1 39 . 1 . 1 7 7 HIS HB2 H 1 2.971 0.009 . 2 . . . . A 7 HIS HB2 . 34956 1 40 . 1 . 1 7 7 HIS HB3 H 1 3.030 0.005 . 2 . . . . A 7 HIS HB3 . 34956 1 41 . 1 . 1 7 7 HIS HD2 H 1 6.864 0.002 . 1 . . . . A 7 HIS HD2 . 34956 1 42 . 1 . 1 7 7 HIS HE1 H 1 7.811 0.002 . 1 . . . . A 7 HIS HE1 . 34956 1 43 . 1 . 1 8 8 ARG H H 1 7.626 0.006 . 1 . . . . A 8 ARG H . 34956 1 44 . 1 . 1 8 8 ARG HA H 1 4.570 0.002 . 1 . . . . A 8 ARG HA . 34956 1 45 . 1 . 1 8 8 ARG HB2 H 1 1.328 0.007 . 2 . . . . A 8 ARG HB2 . 34956 1 46 . 1 . 1 8 8 ARG HB3 H 1 1.485 0.004 . 2 . . . . A 8 ARG HB3 . 34956 1 47 . 1 . 1 8 8 ARG HG2 H 1 0.980 0.009 . 2 . . . . A 8 ARG HG2 . 34956 1 48 . 1 . 1 8 8 ARG HG3 H 1 1.108 0.005 . 2 . . . . A 8 ARG HG3 . 34956 1 49 . 1 . 1 8 8 ARG HD2 H 1 2.680 0.005 . 2 . . . . A 8 ARG HD2 . 34956 1 50 . 1 . 1 8 8 ARG HD3 H 1 2.608 0.005 . 2 . . . . A 8 ARG HD3 . 34956 1 51 . 1 . 1 9 9 PRO HA H 1 4.244 0.002 . 1 . . . . A 9 PRO HA . 34956 1 52 . 1 . 1 9 9 PRO HB2 H 1 2.198 0.004 . 2 . . . . A 9 PRO HB2 . 34956 1 53 . 1 . 1 9 9 PRO HB3 H 1 1.866 0.007 . 2 . . . . A 9 PRO HB3 . 34956 1 54 . 1 . 1 9 9 PRO HG2 H 1 1.899 0.006 . 1 . . . . A 9 PRO HG2 . 34956 1 55 . 1 . 1 9 9 PRO HD2 H 1 3.510 0.005 . 2 . . . . A 9 PRO HD2 . 34956 1 56 . 1 . 1 9 9 PRO HD3 H 1 3.577 0.004 . 2 . . . . A 9 PRO HD3 . 34956 1 57 . 1 . 1 10 10 ASP H H 1 8.632 0.003 . 1 . . . . A 10 ASP H . 34956 1 58 . 1 . 1 10 10 ASP HA H 1 4.392 0.002 . 1 . . . . A 10 ASP HA . 34956 1 59 . 1 . 1 10 10 ASP HB2 H 1 2.553 0.003 . 2 . . . . A 10 ASP HB2 . 34956 1 60 . 1 . 1 10 10 ASP HB3 H 1 2.664 0.006 . 2 . . . . A 10 ASP HB3 . 34956 1 61 . 1 . 1 11 11 TRP H H 1 7.744 0.003 . 1 . . . . A 11 TRP H . 34956 1 62 . 1 . 1 11 11 TRP HA H 1 4.930 0.006 . 1 . . . . A 11 TRP HA . 34956 1 63 . 1 . 1 11 11 TRP HB2 H 1 3.058 0.008 . 2 . . . . A 11 TRP HB2 . 34956 1 64 . 1 . 1 11 11 TRP HB3 H 1 3.184 0.009 . 2 . . . . A 11 TRP HB3 . 34956 1 65 . 1 . 1 11 11 TRP HD1 H 1 7.031 0.001 . 1 . . . . A 11 TRP HD1 . 34956 1 66 . 1 . 1 11 11 TRP HE1 H 1 9.916 0.002 . 1 . . . . A 11 TRP HE1 . 34956 1 67 . 1 . 1 11 11 TRP HE3 H 1 7.429 0.003 . 1 . . . . A 11 TRP HE3 . 34956 1 68 . 1 . 1 11 11 TRP HZ2 H 1 7.375 0.004 . 1 . . . . A 11 TRP HZ2 . 34956 1 69 . 1 . 1 11 11 TRP HZ3 H 1 6.999 0.002 . 1 . . . . A 11 TRP HZ3 . 34956 1 70 . 1 . 1 11 11 TRP HH2 H 1 7.121 0.005 . 1 . . . . A 11 TRP HH2 . 34956 1 71 . 1 . 1 12 12 PRO HA H 1 4.367 0.003 . 1 . . . . A 12 PRO HA . 34956 1 72 . 1 . 1 12 12 PRO HB2 H 1 2.114 0.002 . 1 . . . . A 12 PRO HB2 . 34956 1 73 . 1 . 1 12 12 PRO HG2 H 1 1.775 0.004 . 1 . . . . A 12 PRO HG2 . 34956 1 74 . 1 . 1 12 12 PRO HD2 H 1 3.159 0.002 . 2 . . . . A 12 PRO HD2 . 34956 1 75 . 1 . 1 12 12 PRO HD3 H 1 3.537 0.004 . 2 . . . . A 12 PRO HD3 . 34956 1 76 . 1 . 1 13 13 CYS H H 1 8.482 0.007 . 1 . . . . A 13 CYS H . 34956 1 77 . 1 . 1 13 13 CYS HA H 1 4.492 0.004 . 1 . . . . A 13 CYS HA . 34956 1 78 . 1 . 1 13 13 CYS HB2 H 1 2.977 0.003 . 1 . . . . A 13 CYS HB2 . 34956 1 79 . 1 . 1 14 14 ALA H H 1 8.382 0.007 . 1 . . . . A 14 ALA H . 34956 1 80 . 1 . 1 14 14 ALA HA H 1 4.239 0.005 . 1 . . . . A 14 ALA HA . 34956 1 81 . 1 . 1 14 14 ALA HB1 H 1 1.235 0.004 . 1 . . . . A 14 ALA HB1 . 34956 1 82 . 1 . 1 14 14 ALA HB2 H 1 1.235 0.004 . 1 . . . . A 14 ALA HB2 . 34956 1 83 . 1 . 1 14 14 ALA HB3 H 1 1.235 0.004 . 1 . . . . A 14 ALA HB3 . 34956 1 84 . 1 . 1 15 15 TYR H H 1 7.967 0.002 . 1 . . . . A 15 TYR H . 34956 1 85 . 1 . 1 15 15 TYR HA H 1 4.442 0.002 . 1 . . . . A 15 TYR HA . 34956 1 86 . 1 . 1 15 15 TYR HB2 H 1 2.897 0.003 . 2 . . . . A 15 TYR HB2 . 34956 1 87 . 1 . 1 15 15 TYR HB3 H 1 2.871 0.003 . 2 . . . . A 15 TYR HB3 . 34956 1 88 . 1 . 1 15 15 TYR HD1 H 1 6.964 0.002 . 1 . . . . A 15 TYR HD1 . 34956 1 89 . 1 . 1 15 15 TYR HD2 H 1 6.964 0.002 . 1 . . . . A 15 TYR HD2 . 34956 1 90 . 1 . 1 15 15 TYR HE1 H 1 6.687 0.002 . 1 . . . . A 15 TYR HE1 . 34956 1 91 . 1 . 1 15 15 TYR HE2 H 1 6.687 0.002 . 1 . . . . A 15 TYR HE2 . 34956 1 92 . 1 . 1 16 16 ARG H H 1 8.080 0.003 . 1 . . . . A 16 ARG H . 34956 1 93 . 1 . 1 16 16 ARG HA H 1 4.136 0.004 . 1 . . . . A 16 ARG HA . 34956 1 94 . 1 . 1 16 16 ARG HB2 H 1 1.555 0.004 . 2 . . . . A 16 ARG HB2 . 34956 1 95 . 1 . 1 16 16 ARG HB3 H 1 1.708 0.007 . 2 . . . . A 16 ARG HB3 . 34956 1 96 . 1 . 1 16 16 ARG HG2 H 1 1.425 0.009 . 1 . . . . A 16 ARG HG2 . 34956 1 97 . 1 . 1 16 16 ARG HD2 H 1 3.039 0.004 . 1 . . . . A 16 ARG HD2 . 34956 1 stop_ save_