################################### # 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 53223 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 2D_NOESY_U6_33-54_20mM_NaPi_pH65_100mM_NaCl_100pD2O_25C_20240419.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 '2D 1H-1H NOESY' . . . 53223 1 2 '2D 1H-13C HSQC' . . . 53223 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 . . 53223 1 2 $software_2 . . 53223 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 5.611 0.000 . 1 . . . . . 33 G H1' . 53223 1 2 . 1 . 1 1 1 G H8 H 1 7.927 0.002 . 1 . . . . . 33 G H8 . 53223 1 3 . 1 . 1 1 1 G C8 C 13 137.624 0.000 . 1 . . . . . 33 G C8 . 53223 1 4 . 1 . 1 2 2 G H1' H 1 5.646 0.000 . 1 . . . . . 34 G H1' . 53223 1 5 . 1 . 1 2 2 G H8 H 1 7.806 0.002 . 1 . . . . . 34 G H8 . 53223 1 6 . 1 . 1 2 2 G C8 C 13 137.661 0.000 . 1 . . . . . 34 G C8 . 53223 1 7 . 1 . 1 3 3 A H1' H 1 5.808 0.000 . 1 . . . . . 35 A H1' . 53223 1 8 . 1 . 1 3 3 A H8 H 1 8.120 0.001 . 1 . . . . . 35 A H8 . 53223 1 9 . 1 . 1 3 3 A C8 C 13 139.485 0.000 . 1 . . . . . 35 A C8 . 53223 1 10 . 1 . 1 4 4 A H1' H 1 5.713 0.000 . 1 . . . . . 36 A H1' . 53223 1 11 . 1 . 1 4 4 A H8 H 1 8.004 0.002 . 1 . . . . . 36 A H8 . 53223 1 12 . 1 . 1 4 4 A C8 C 13 138.443 0.000 . 1 . . . . . 36 A C8 . 53223 1 13 . 1 . 1 5 5 C H1' H 1 5.590 0.000 . 1 . . . . . 37 C H1' . 53223 1 14 . 1 . 1 5 5 C H5 H 1 5.448 0.001 . 1 . . . . . 37 C H5 . 53223 1 15 . 1 . 1 5 5 C H6 H 1 7.425 0.005 . 1 . . . . . 37 C H6 . 53223 1 16 . 1 . 1 5 5 C C6 C 13 139.379 0.000 . 1 . . . . . 37 C C6 . 53223 1 17 . 1 . 1 6 6 G H1' H 1 5.545 0.000 . 1 . . . . . 38 G H1' . 53223 1 18 . 1 . 1 6 6 G H8 H 1 7.694 0.003 . 1 . . . . . 38 G H8 . 53223 1 19 . 1 . 1 6 6 G C8 C 13 137.286 0.000 . 1 . . . . . 38 G C8 . 53223 1 20 . 1 . 1 7 7 A H1' H 1 5.770 0.001 . 1 . . . . . 39 A H1' . 53223 1 21 . 1 . 1 7 7 A H8 H 1 8.025 0.001 . 1 . . . . . 39 A H8 . 53223 1 22 . 1 . 1 7 7 A C8 C 13 139.115 0.000 . 1 . . . . . 39 A C8 . 53223 1 23 . 1 . 1 8 8 U H1' H 1 5.633 0.001 . 1 . . . . . 40 U H1' . 53223 1 24 . 1 . 1 8 8 U H5 H 1 5.478 0.002 . 1 . . . . . 40 U H5 . 53223 1 25 . 1 . 1 8 8 U H6 H 1 7.572 0.002 . 1 . . . . . 40 U H6 . 53223 1 26 . 1 . 1 8 8 U C6 C 13 140.644 0.000 . 1 . . . . . 40 U C6 . 53223 1 27 . 1 . 1 9 9 A H1' H 1 5.818 0.000 . 1 . . . . . 41 A H1' . 53223 1 28 . 1 . 1 9 9 A H8 H 1 8.127 0.001 . 1 . . . . . 41 A H8 . 53223 1 29 . 1 . 1 9 9 A C8 C 13 139.044 0.000 . 1 . . . . . 41 A C8 . 53223 1 30 . 1 . 1 10 10 C H1' H 1 5.672 0.174 . 1 . . . . . 42 C H1' . 53223 1 31 . 1 . 1 10 10 C H5 H 1 5.454 0.004 . 1 . . . . . 42 C H5 . 53223 1 32 . 1 . 1 10 10 C H6 H 1 7.441 0.002 . 1 . . . . . 42 C H6 . 53223 1 33 . 1 . 1 10 10 C C6 C 13 139.589 0.000 . 1 . . . . . 42 C C6 . 53223 1 34 . 1 . 1 11 11 A H1' H 1 5.749 0.000 . 1 . . . . . 43 A H1' . 53223 1 35 . 1 . 1 11 11 A H8 H 1 8.035 0.001 . 1 . . . . . 43 A H8 . 53223 1 36 . 1 . 1 11 11 A C8 C 13 138.866 0.000 . 1 . . . . . 43 A C8 . 53223 1 37 . 1 . 1 12 12 G H1' H 1 5.449 0.001 . 1 . . . . . 44 G H1' . 53223 1 38 . 1 . 1 12 12 G H8 H 1 7.636 0.001 . 1 . . . . . 44 G H8 . 53223 1 39 . 1 . 1 12 12 G C8 C 13 136.891 0.000 . 1 . . . . . 44 G C8 . 53223 1 40 . 1 . 1 13 13 A H1' H 1 5.743 0.001 . 1 . . . . . 45 A H1' . 53223 1 41 . 1 . 1 13 13 A H2 H 1 7.844 0.000 . 1 . . . . . 45 A H2 . 53223 1 42 . 1 . 1 13 13 A H8 H 1 8.012 0.001 . 1 . . . . . 45 A H8 . 53223 1 43 . 1 . 1 13 13 A C8 C 13 139.109 0.000 . 1 . . . . . 45 A C8 . 53223 1 44 . 1 . 1 14 14 G H1' H 1 5.449 0.000 . 1 . . . . . 46 G H1' . 53223 1 45 . 1 . 1 14 14 G H8 H 1 7.636 0.003 . 1 . . . . . 46 G H8 . 53223 1 46 . 1 . 1 14 14 G C8 C 13 137.052 0.000 . 1 . . . . . 46 G C8 . 53223 1 47 . 1 . 1 15 15 A H1' H 1 5.748 0.000 . 1 . . . . . 47 A H1' . 53223 1 48 . 1 . 1 15 15 A H8 H 1 8.036 0.004 . 1 . . . . . 47 A H8 . 53223 1 49 . 1 . 1 15 15 A C8 C 13 139.019 0.000 . 1 . . . . . 47 A C8 . 53223 1 50 . 1 . 1 16 16 A H1' H 1 5.723 0.000 . 1 . . . . . 48 A H1' . 53223 1 51 . 1 . 1 16 16 A H2 H 1 7.756 0.000 . 1 . . . . . 48 A H2 . 53223 1 52 . 1 . 1 16 16 A H8 H 1 8.088 0.004 . 1 . . . . . 48 A H8 . 53223 1 53 . 1 . 1 16 16 A C8 C 13 139.203 0.000 . 1 . . . . . 48 A C8 . 53223 1 54 . 1 . 1 17 17 G H1' H 1 5.446 0.001 . 1 . . . . . 49 G H1' . 53223 1 55 . 1 . 1 17 17 G H8 H 1 7.775 0.002 . 1 . . . . . 49 G H8 . 53223 1 56 . 1 . 1 17 17 G C8 C 13 136.891 0.000 . 1 . . . . . 49 G C8 . 53223 1 57 . 1 . 1 18 18 A H1' H 1 5.812 0.000 . 1 . . . . . 50 A H1' . 53223 1 58 . 1 . 1 18 18 A H8 H 1 8.004 0.007 . 1 . . . . . 50 A H8 . 53223 1 59 . 1 . 1 18 18 A C8 C 13 138.706 0.000 . 1 . . . . . 50 A C8 . 53223 1 60 . 1 . 1 19 19 U H1' H 1 5.647 0.000 . 1 . . . . . 51 U H1' . 53223 1 61 . 1 . 1 19 19 U H5 H 1 5.452 0.000 . 1 . . . . . 51 U H5 . 53223 1 62 . 1 . 1 19 19 U H6 H 1 7.550 0.003 . 1 . . . . . 51 U H6 . 53223 1 63 . 1 . 1 19 19 U C6 C 13 140.597 0.000 . 1 . . . . . 51 U C6 . 53223 1 64 . 1 . 1 20 20 U H1' H 1 5.640 0.000 . 1 . . . . . 52 U H1' . 53223 1 65 . 1 . 1 20 20 U H5 H 1 5.679 0.000 . 1 . . . . . 52 U H5 . 53223 1 66 . 1 . 1 20 20 U H6 H 1 7.630 0.008 . 1 . . . . . 52 U H6 . 53223 1 67 . 1 . 1 20 20 U C6 C 13 141.045 0.000 . 1 . . . . . 52 U C6 . 53223 1 68 . 1 . 1 21 21 A H1' H 1 5.838 0.000 . 1 . . . . . 53 A H1' . 53223 1 69 . 1 . 1 21 21 A H8 H 1 8.151 0.002 . 1 . . . . . 53 A H8 . 53223 1 70 . 1 . 1 21 21 A C8 C 13 139.528 0.000 . 1 . . . . . 53 A C8 . 53223 1 71 . 1 . 1 22 22 G H1' H 1 5.666 0.000 . 1 . . . . . 54 G H1' . 53223 1 72 . 1 . 1 22 22 G H8 H 1 7.779 0.001 . 1 . . . . . 54 G H8 . 53223 1 73 . 1 . 1 22 22 G C8 C 13 137.535 0.000 . 1 . . . . . 54 G C8 . 53223 1 stop_ save_