################################### # 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 52415 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Ev_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' . . . 52415 1 2 '2D 1H-H TOCSY' . . . 52415 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52415 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 PHE HA H 1 4.257 0.006 . . . . . . . 1 F HA . 52415 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.173 0.000 . . . . . . . 1 F HB2 . 52415 1 3 . 1 . 1 1 1 PHE HE1 H 1 7.324 0.000 . . . . . . . 1 F HE1 . 52415 1 4 . 1 . 1 1 1 PHE HE2 H 1 7.324 0.000 . . . . . . . 1 F HE2 . 52415 1 5 . 1 . 1 2 2 ASN H H 1 8.715 0.001 . . . . . . . 2 N HN . 52415 1 6 . 1 . 1 2 2 ASN HA H 1 4.745 0.007 . . . . . . . 2 N HA . 52415 1 7 . 1 . 1 2 2 ASN HB2 H 1 2.763 0.007 . . . . . . . 2 N HB2 . 52415 1 8 . 1 . 1 2 2 ASN HB3 H 1 2.671 0.005 . . . . . . . 2 N HB3 . 52415 1 9 . 1 . 1 2 2 ASN HD21 H 1 7.577 0.001 . . . . . . . 2 N HD21 . 52415 1 10 . 1 . 1 2 2 ASN HD22 H 1 6.902 0.001 . . . . . . . 2 N HD22 . 52415 1 11 . 1 . 1 3 3 ARG H H 1 8.514 0.002 . . . . . . . 3 R HN . 52415 1 12 . 1 . 1 3 3 ARG HA H 1 4.251 0.005 . . . . . . . 3 R HA . 52415 1 13 . 1 . 1 3 3 ARG HB2 H 1 1.761 0.002 . . . . . . . 3 R HB2 . 52415 1 14 . 1 . 1 3 3 ARG HB3 H 1 1.879 0.005 . . . . . . . 3 R HB3 . 52415 1 15 . 1 . 1 3 3 ARG HG2 H 1 1.635 0.003 . . . . . . . 3 R HG2 . 52415 1 16 . 1 . 1 3 3 ARG HG3 H 1 1.635 0.003 . . . . . . . 3 R HG3 . 52415 1 17 . 1 . 1 3 3 ARG HD2 H 1 3.177 0.003 . . . . . . . 3 R HD2 . 52415 1 18 . 1 . 1 3 3 ARG HD3 H 1 3.177 0.003 . . . . . . . 3 R HD3 . 52415 1 19 . 1 . 1 3 3 ARG HE H 1 7.241 0.007 . . . . . . . 3 R HE . 52415 1 20 . 1 . 1 4 4 GLY H H 1 8.452 0.002 . . . . . . . 4 G HN . 52415 1 21 . 1 . 1 4 4 GLY HA2 H 1 3.912 0.002 . . . . . . . 4 G HA1 . 52415 1 22 . 1 . 1 4 4 GLY HA3 H 1 3.912 0.002 . . . . . . . 4 G HA2 . 52415 1 23 . 1 . 1 5 5 GLY H H 1 8.175 0.001 . . . . . . . 5 G HN . 52415 1 24 . 1 . 1 5 5 GLY HA2 H 1 3.854 0.003 . . . . . . . 5 G HA1 . 52415 1 25 . 1 . 1 5 5 GLY HA3 H 1 3.854 0.003 . . . . . . . 5 G HA2 . 52415 1 26 . 1 . 1 6 6 TYR H H 1 8.042 0.002 . . . . . . . 6 Y HN . 52415 1 27 . 1 . 1 6 6 TYR HA H 1 4.411 0.001 . . . . . . . 6 Y HA . 52415 1 28 . 1 . 1 6 6 TYR HB2 H 1 2.827 0.003 . . . . . . . 6 Y HB2 . 52415 1 29 . 1 . 1 6 6 TYR HB3 H 1 2.827 0.003 . . . . . . . 6 Y HB3 . 52415 1 30 . 1 . 1 6 6 TYR HD1 H 1 6.984 0.003 . . . . . . . 6 Y HD1 . 52415 1 31 . 1 . 1 6 6 TYR HD2 H 1 6.984 0.002 . . . . . . . 6 Y HD2 . 52415 1 32 . 1 . 1 6 6 TYR HE1 H 1 6.772 0.001 . . . . . . . 6 Y HE1 . 52415 1 33 . 1 . 1 6 6 TYR HE2 H 1 6.772 0.001 . . . . . . . 6 Y HE2 . 52415 1 34 . 1 . 1 7 7 ASN H H 1 8.277 0.001 . . . . . . . 7 N HN . 52415 1 35 . 1 . 1 7 7 ASN HA H 1 4.634 0.004 . . . . . . . 7 N HA . 52415 1 36 . 1 . 1 7 7 ASN HB2 H 1 2.700 0.001 . . . . . . . 7 N HB2 . 52415 1 37 . 1 . 1 7 7 ASN HB3 H 1 2.558 0.001 . . . . . . . 7 N HB3 . 52415 1 38 . 1 . 1 7 7 ASN HD21 H 1 7.498 0.001 . . . . . . . 7 N HD21 . 52415 1 39 . 1 . 1 7 7 ASN HD22 H 1 6.826 0.001 . . . . . . . 7 N HD22 . 52415 1 40 . 1 . 1 8 8 PHE H H 1 8.065 0.002 . . . . . . . 8 F HN . 52415 1 41 . 1 . 1 8 8 PHE HA H 1 4.495 0.005 . . . . . . . 8 F HA . 52415 1 42 . 1 . 1 8 8 PHE HB2 H 1 3.160 0.003 . . . . . . . 8 F HB2 . 52415 1 43 . 1 . 1 8 8 PHE HB3 H 1 2.973 0.004 . . . . . . . 8 F HB3 . 52415 1 44 . 1 . 1 8 8 PHE HD1 H 1 7.245 0.003 . . . . . . . 8 F HD1 . 52415 1 45 . 1 . 1 8 8 PHE HD2 H 1 7.245 0.003 . . . . . . . 8 F HD2 . 52415 1 46 . 1 . 1 8 8 PHE HE1 H 1 7.312 0.004 . . . . . . . 8 F HE1 . 52415 1 47 . 1 . 1 8 8 PHE HE2 H 1 7.312 0.004 . . . . . . . 8 F HE2 . 52415 1 48 . 1 . 1 9 9 GLY H H 1 8.349 0.002 . . . . . . . 9 G HN . 52415 1 49 . 1 . 1 9 9 GLY HA2 H 1 3.920 0.002 . . . . . . . 9 G HA1 . 52415 1 50 . 1 . 1 9 9 GLY HA3 H 1 3.849 0.005 . . . . . . . 9 G HA2 . 52415 1 51 . 1 . 1 10 10 LYS H H 1 8.069 0.002 . . . . . . . 10 K HN . 52415 1 52 . 1 . 1 10 10 LYS HA H 1 4.323 0.003 . . . . . . . 10 K HA . 52415 1 53 . 1 . 1 10 10 LYS HB2 H 1 1.834 0.006 . . . . . . . 10 K HB2 . 52415 1 54 . 1 . 1 10 10 LYS HG2 H 1 1.396 0.006 . . . . . . . 10 K HG2 . 52415 1 55 . 1 . 1 10 10 LYS HD2 H 1 1.732 0.005 . . . . . . . 10 K HD2 . 52415 1 56 . 1 . 1 10 10 LYS HD3 H 1 1.647 0.003 . . . . . . . 10 K HD3 . 52415 1 57 . 1 . 1 10 10 LYS HE2 H 1 2.971 0.002 . . . . . . . 10 K HE2 . 52415 1 58 . 1 . 1 10 10 LYS HE3 H 1 2.971 0.002 . . . . . . . 10 K HE3 . 52415 1 59 . 1 . 1 10 10 LYS HZ1 H 1 7.518 0.001 . . . . . . . 10 K HZ1 . 52415 1 60 . 1 . 1 10 10 LYS HZ2 H 1 7.518 0.001 . . . . . . . 10 K HZ2 . 52415 1 61 . 1 . 1 10 10 LYS HZ3 H 1 7.518 0.001 . . . . . . . 10 K HZ2 . 52415 1 62 . 1 . 1 11 11 SER H H 1 8.300 0.001 . . . . . . . 11 S HN . 52415 1 63 . 1 . 1 11 11 SER HA H 1 4.453 0.005 . . . . . . . 11 S HA . 52415 1 64 . 1 . 1 11 11 SER HB2 H 1 3.837 0.002 . . . . . . . 11 S HB2 . 52415 1 65 . 1 . 1 11 11 SER HB3 H 1 3.837 0.002 . . . . . . . 11 S HB3 . 52415 1 66 . 1 . 1 12 12 VAL H H 1 8.093 0.001 . . . . . . . 12 V HN . 52415 1 67 . 1 . 1 12 12 VAL HA H 1 4.106 0.001 . . . . . . . 12 V HA . 52415 1 68 . 1 . 1 12 12 VAL HB H 1 2.033 0.003 . . . . . . . 12 V HB . 52415 1 69 . 1 . 1 12 12 VAL HG11 H 1 0.872 0.008 . . . . . . . 12 V HG11 . 52415 1 70 . 1 . 1 12 12 VAL HG12 H 1 0.872 0.008 . . . . . . . 12 V HG12 . 52415 1 71 . 1 . 1 12 12 VAL HG13 H 1 0.872 0.008 . . . . . . . 12 V HG13 . 52415 1 72 . 1 . 1 12 12 VAL HG21 H 1 0.838 0.007 . . . . . . . 12 V HG21 . 52415 1 73 . 1 . 1 12 12 VAL HG22 H 1 0.838 0.007 . . . . . . . 12 V HG22 . 52415 1 74 . 1 . 1 12 12 VAL HG23 H 1 0.838 0.007 . . . . . . . 12 V HG23 . 52415 1 75 . 1 . 1 13 13 ARG H H 1 8.304 0.001 . . . . . . . 13 R HN . 52415 1 76 . 1 . 1 13 13 ARG HA H 1 4.294 0.002 . . . . . . . 13 R HA . 52415 1 77 . 1 . 1 13 13 ARG HB2 H 1 1.801 0.001 . . . . . . . 13 R HB2 . 52415 1 78 . 1 . 1 13 13 ARG HB3 H 1 1.700 0.002 . . . . . . . 13 R HB3 . 52415 1 79 . 1 . 1 13 13 ARG HG2 H 1 1.608 0.004 . . . . . . . 13 R HG2 . 52415 1 80 . 1 . 1 13 13 ARG HG3 H 1 1.608 0.004 . . . . . . . 13 R HG3 . 52415 1 81 . 1 . 1 13 13 ARG HD2 H 1 3.153 0.002 . . . . . . . 13 R HD2 . 52415 1 82 . 1 . 1 13 13 ARG HD3 H 1 3.153 0.002 . . . . . . . 13 R HD3 . 52415 1 83 . 1 . 1 13 13 ARG HH11 H 1 7.174 0.001 . . . . . . . 13 R HH1 . 52415 1 84 . 1 . 1 13 13 ARG HH12 H 1 7.174 0.001 . . . . . . . 13 R HH1 . 52415 1 85 . 1 . 1 14 14 HIS H H 1 8.265 0.001 . . . . . . . 14 H HN . 52415 1 86 . 1 . 1 14 14 HIS HA H 1 4.525 0.003 . . . . . . . 14 H HA . 52415 1 87 . 1 . 1 14 14 HIS HB2 H 1 3.243 0.003 . . . . . . . 14 H HB2 . 52415 1 88 . 1 . 1 14 14 HIS HB3 H 1 3.091 0.002 . . . . . . . 14 H HB3 . 52415 1 89 . 1 . 1 14 14 HIS HD2 H 1 7.240 0.002 . . . . . . . 14 H HD2 . 52415 1 stop_ save_