################################### # 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 50341 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list' _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 HNN-COSY[15N] . . . 50341 1 2 NOESY[15N]CPMG . . . 50341 1 3 HSQC[15N]-Amino . . . 50341 1 4 HSQC[15N]-2J . . . 50341 1 5 TROSY[15N] . . . 50341 1 6 1H-JR[15N] . . . 50341 1 7 NOESY[15N]-Imino . . . 50341 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 2 $software_2 . . 50341 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 G H1 H 1 13.3844 . . 1 . . . . . -1 G H1 . 50341 1 2 . 1 . 1 1 1 G N1 N 15 148.356 . . 1 . . . . . -1 G N1 . 50341 1 3 . 1 . 1 2 2 G H1 H 1 12.8168 . . 1 . . . . . -2 G H1 . 50341 1 4 . 1 . 1 2 2 G N1 N 15 147.495 . . 1 . . . . . -2 G N1 . 50341 1 5 . 1 . 1 3 3 U H3 H 1 14.3213 . . 1 . . . . . 29728 U H3 . 50341 1 6 . 1 . 1 3 3 U N3 N 15 162.547 . . 1 . . . . . 29728 U N3 . 50341 1 7 . 1 . 1 4 4 U H3 H 1 13.7411 . . 1 . . . . . 29729 U H3 . 50341 1 8 . 1 . 1 4 4 U N3 N 15 162.969 . . 1 . . . . . 29729 U N3 . 50341 1 9 . 1 . 1 5 5 C H6 H 1 7.853 . . 1 . . . . . 29730 C H6 . 50341 1 10 . 1 . 1 5 5 C H41 H 1 8.342 . . 1 . . . . . 29730 C H41 . 50341 1 11 . 1 . 1 5 5 C H42 H 1 6.9132 . . 1 . . . . . 29730 C H42 . 50341 1 12 . 1 . 1 5 5 C N3 N 15 196.658 . . 1 . . . . . 29730 C N3 . 50341 1 13 . 1 . 1 5 5 C N4 N 15 97.4564 . . 1 . . . . . 29730 C N4 . 50341 1 14 . 1 . 1 6 6 A H2 H 1 7.28383 . . 1 . . . . . 29731 A H2 . 50341 1 15 . 1 . 1 6 6 A N1 N 15 221.028 . . 1 . . . . . 29731 A N1 . 50341 1 16 . 1 . 1 6 6 A N3 N 15 212.332 . . 1 . . . . . 29731 A N3 . 50341 1 17 . 1 . 1 7 7 C H6 H 1 7.324 . . 1 . . . . . 29732 C H6 . 50341 1 18 . 1 . 1 7 7 C H41 H 1 8.0974 . . 1 . . . . . 29732 C H41 . 50341 1 19 . 1 . 1 7 7 C H42 H 1 6.95475 . . 1 . . . . . 29732 C H42 . 50341 1 20 . 1 . 1 7 7 C N3 N 15 196.03 . . 1 . . . . . 29732 C N3 . 50341 1 21 . 1 . 1 7 7 C N4 N 15 97.96 . . 1 . . . . . 29732 C N4 . 50341 1 22 . 1 . 1 14 14 C N3 N 15 193.726 . . 1 . . . . . 29739 C N3 . 50341 1 23 . 1 . 1 15 15 A H2 H 1 7.38517 . . 1 . . . . . 29740 A H2 . 50341 1 24 . 1 . 1 15 15 A N1 N 15 218.853 . . 1 . . . . . 29740 A N1 . 50341 1 25 . 1 . 1 15 15 A N3 N 15 211.22 . . 1 . . . . . 29740 A N3 . 50341 1 26 . 1 . 1 16 16 C N3 N 15 196.545 . . 1 . . . . . 29741 C N3 . 50341 1 27 . 1 . 1 18 18 C H6 H 1 7.742 . . 1 . . . . . 29743 C H6 . 50341 1 28 . 1 . 1 18 18 C H41 H 1 8.1214 . . 1 . . . . . 29743 C H41 . 50341 1 29 . 1 . 1 18 18 C H42 H 1 6.75175 . . 1 . . . . . 29743 C H42 . 50341 1 30 . 1 . 1 18 18 C N3 N 15 195.616 . . 1 . . . . . 29743 C N3 . 50341 1 31 . 1 . 1 18 18 C N4 N 15 97.5476 . . 1 . . . . . 29743 C N4 . 50341 1 32 . 1 . 1 19 19 G H1 H 1 12.1128 . . 1 . . . . . 29744 G H1 . 50341 1 33 . 1 . 1 19 19 G N1 N 15 147.128 . . 1 . . . . . 29744 G N1 . 50341 1 34 . 1 . 1 29 29 C N3 N 15 195.904 . . 1 . . . . . 29754 C N3 . 50341 1 35 . 1 . 1 30 30 G H1 H 1 11.8594 . . 1 . . . . . 29755 G H1 . 50341 1 36 . 1 . 1 30 30 G N1 N 15 145.959 . . 1 . . . . . 29755 G N1 . 50341 1 37 . 1 . 1 31 31 A H2 H 1 7.55478 . . 1 . . . . . 29756 A H2 . 50341 1 38 . 1 . 1 31 31 A N1 N 15 221.894 . . 1 . . . . . 29756 A N1 . 50341 1 39 . 1 . 1 31 31 A N3 N 15 215.536 . . 1 . . . . . 29756 A N3 . 50341 1 40 . 1 . 1 32 32 G H1 H 1 12.7032 . . 1 . . . . . 29757 G H1 . 50341 1 41 . 1 . 1 32 32 G N1 N 15 148.16 . . 1 . . . . . 29757 G N1 . 50341 1 42 . 1 . 1 33 33 U H3 H 1 13.941 . . 1 . . . . . 29758 U H3 . 50341 1 43 . 1 . 1 33 33 U N3 N 15 162.011 . . 1 . . . . . 29758 U N3 . 50341 1 44 . 1 . 1 34 34 G H1 H 1 13.0219 . . 1 . . . . . 29759 G H1 . 50341 1 45 . 1 . 1 34 34 G N1 N 15 148.323 . . 1 . . . . . 29759 G N1 . 50341 1 46 . 1 . 1 39 39 G H1 H 1 13.2635 . . 1 . . . . . 29764 G H1 . 50341 1 47 . 1 . 1 39 39 G N1 N 15 148.683 . . 1 . . . . . 29764 G N1 . 50341 1 48 . 1 . 1 40 40 U H3 H 1 13.5157 . . 1 . . . . . 29765 U H3 . 50341 1 49 . 1 . 1 40 40 U N3 N 15 161.977 . . 1 . . . . . 29765 U N3 . 50341 1 50 . 1 . 1 41 41 G H1 H 1 11.6245 . . 1 . . . . . 29766 G H1 . 50341 1 51 . 1 . 1 41 41 G N1 N 15 146.277 . . 1 . . . . . 29766 G N1 . 50341 1 52 . 1 . 1 42 42 A H2 H 1 7.04367 . . 1 . . . . . 29767 A H2 . 50341 1 53 . 1 . 1 42 42 A N1 N 15 220.367 . . 1 . . . . . 29767 A N1 . 50341 1 54 . 1 . 1 42 42 A N3 N 15 211.243 . . 1 . . . . . 29767 A N3 . 50341 1 55 . 1 . 1 43 43 A H2 H 1 7.7655 . . 1 . . . . . 29768 A H2 . 50341 1 56 . 1 . 1 43 43 A N1 N 15 221.673 . . 1 . . . . . 29768 A N1 . 50341 1 57 . 1 . 1 43 43 A N3 N 15 211.095 . . 1 . . . . . 29768 A N3 . 50341 1 58 . 1 . 1 44 44 C H6 H 1 7.409 . . 1 . . . . . 1 C H6 . 50341 1 59 . 1 . 1 44 44 C H41 H 1 8.3452 . . 1 . . . . . 1 C H41 . 50341 1 60 . 1 . 1 44 44 C H42 H 1 6.9515 . . 1 . . . . . 1 C H42 . 50341 1 61 . 1 . 1 44 44 C N3 N 15 197.577 . . 1 . . . . . 1 C N3 . 50341 1 62 . 1 . 1 44 44 C N4 N 15 98.6692 . . 1 . . . . . 1 C N4 . 50341 1 63 . 1 . 1 45 45 C N3 N 15 196.443 . . 1 . . . . . 2 C N3 . 50341 1 stop_ save_