################################### # 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 53445 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK Site1 RNA SL1-dI-deltaU 15 degree Celsius' _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 ; Imino proton assignments (exchangeable-proton, here H1 for Gua and H3 for Ura) and some nonexchangeable proton assignments (here H2/H8 for Ade, H8 for Gua, H5/H6 for Cyt/Ura, and H1' for all nucleotides). ; _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' . . . 53445 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 3 $software_3 . . 53445 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 12.311 0.00 . . . . . . . 35 G H1 . 53445 1 2 . 1 . 1 2 2 G H1 H 1 13.431 0.00 . . . . . . . 36 G H1 . 53445 1 3 . 1 . 1 3 3 C H5 H 1 5.234 0.00 . . . . . . . 37 C H5 . 53445 1 4 . 1 . 1 3 3 C H6 H 1 7.680 0.00 . . . . . . . 37 C H6 . 53445 1 5 . 1 . 1 3 3 C H41 H 1 8.607 0.00 . . . . . . . 37 C H41 . 53445 1 6 . 1 . 1 4 4 C H5 H 1 5.523 0.00 . . . . . . . 38 C H5 . 53445 1 7 . 1 . 1 4 4 C H6 H 1 7.619 0.00 . . . . . . . 38 C H6 . 53445 1 8 . 1 . 1 4 4 C H41 H 1 8.233 0.00 . . . . . . . 38 C H41 . 53445 1 9 . 1 . 1 5 5 A H2 H 1 6.999 0.00 . . . . . . . 39 A H2 . 53445 1 10 . 1 . 1 6 6 U H3 H 1 10.721 0.00 . . . . . . . 40 U H3 . 53445 1 11 . 1 . 1 6 6 U H5 H 1 5.424 0.00 . . . . . . . 40 U H5 . 53445 1 12 . 1 . 1 6 6 U H6 H 1 7.488 0.00 . . . . . . . 40 U H6 . 53445 1 13 . 1 . 1 7 7 U H3 H 1 11.950 0.00 . . . . . . . 41 U H3 . 53445 1 14 . 1 . 1 7 7 U H5 H 1 5.836 0.00 . . . . . . . 41 U H5 . 53445 1 15 . 1 . 1 7 7 U H6 H 1 7.872 0.00 . . . . . . . 41 U H6 . 53445 1 16 . 1 . 1 8 8 G H1 H 1 12.522 0.00 . . . . . . . 42 G H1 . 53445 1 17 . 1 . 1 9 9 A H1' H 1 5.910 0.00 . . . . . . . 43 A H1' . 53445 1 18 . 1 . 1 9 9 A H2 H 1 7.819 0.00 . . . . . . . 43 A H2 . 53445 1 19 . 1 . 1 9 9 A H8 H 1 7.967 0.00 . . . . . . . 43 A H8 . 53445 1 20 . 1 . 1 10 10 U H3 H 1 14.233 0.01 . . . . . . . 44 U H3 . 53445 1 21 . 1 . 1 10 10 U H5 H 1 5.008 0.00 . . . . . . . 44 U H5 . 53445 1 22 . 1 . 1 10 10 U H6 H 1 7.658 0.00 . . . . . . . 44 U H6 . 53445 1 23 . 1 . 1 11 11 C H5 H 1 5.530 0.00 . . . . . . . 45 C H5 . 53445 1 24 . 1 . 1 11 11 C H6 H 1 7.659 0.00 . . . . . . . 45 C H6 . 53445 1 25 . 1 . 1 11 11 C H41 H 1 8.372 0.00 . . . . . . . 45 C H41 . 53445 1 26 . 1 . 1 12 12 G H1 H 1 12.813 0.00 . . . . . . . 46 G H1 . 53445 1 27 . 1 . 1 13 13 C H5 H 1 5.466 0.00 . . . . . . . 47 C H5 . 53445 1 28 . 1 . 1 13 13 C H6 H 1 7.619 0.00 . . . . . . . 47 C H6 . 53445 1 29 . 1 . 1 13 13 C H41 H 1 8.514 0.00 . . . . . . . 47 C H41 . 53445 1 30 . 1 . 1 14 14 U H5 H 1 5.725 0.00 . . . . . . . 48 U H5 . 53445 1 31 . 1 . 1 14 14 U H6 H 1 7.739 0.00 . . . . . . . 48 U H6 . 53445 1 32 . 1 . 1 15 15 U H5 H 1 5.843 0.00 . . . . . . . 49 U H5 . 53445 1 33 . 1 . 1 15 15 U H6 H 1 8.004 0.00 . . . . . . . 49 U H6 . 53445 1 34 . 1 . 1 16 16 C H1' H 1 6.097 0.00 . . . . . . . 50 C H1' . 53445 1 35 . 1 . 1 16 16 C H5 H 1 6.112 0.00 . . . . . . . 50 C H5 . 53445 1 36 . 1 . 1 16 16 C H6 H 1 7.673 0.00 . . . . . . . 50 C H6 . 53445 1 37 . 1 . 1 17 17 G H1 H 1 9.868 0.00 . . . . . . . 51 G H1 . 53445 1 38 . 1 . 1 17 17 G H1' H 1 5.947 0.00 . . . . . . . 51 G H1' . 53445 1 39 . 1 . 1 17 17 G H8 H 1 7.848 0.00 . . . . . . . 51 G H8 . 53445 1 40 . 1 . 1 18 18 G H1 H 1 13.385 0.00 . . . . . . . 61 G H1 . 53445 1 41 . 1 . 1 19 19 C H5 H 1 5.156 0.00 . . . . . . . 62 C H5 . 53445 1 42 . 1 . 1 19 19 C H6 H 1 7.449 0.00 . . . . . . . 62 C H6 . 53445 1 43 . 1 . 1 19 19 C H41 H 1 8.543 0.00 . . . . . . . 62 C H41 . 53445 1 44 . 1 . 1 20 20 G H1 H 1 12.090 0.00 . . . . . . . 64 G H1 . 53445 1 45 . 1 . 1 21 21 A H2 H 1 7.751 0.00 . . . . . . . 65 A H2 . 53445 1 46 . 1 . 1 22 22 U H3 H 1 14.088 0.00 . . . . . . . 66 U H3 . 53445 1 47 . 1 . 1 22 22 U H5 H 1 4.993 0.00 . . . . . . . 66 U H5 . 53445 1 48 . 1 . 1 22 22 U H6 H 1 7.587 0.00 . . . . . . . 66 U H6 . 53445 1 49 . 1 . 1 23 23 C H5 H 1 5.523 0.00 . . . . . . . 67 C H5 . 53445 1 50 . 1 . 1 23 23 C H6 H 1 7.619 0.00 . . . . . . . 67 C H6 . 53445 1 51 . 1 . 1 23 23 C H41 H 1 8.289 0.00 . . . . . . . 67 C H41 . 53445 1 52 . 1 . 1 24 24 U H5 H 1 5.531 0.00 . . . . . . . 68 U H5 . 53445 1 53 . 1 . 1 24 24 U H6 H 1 7.814 0.00 . . . . . . . 68 U H6 . 53445 1 54 . 1 . 1 25 25 G H1 H 1 12.182 0.00 . . . . . . . 69 G H1 . 53445 1 55 . 1 . 1 25 25 G H1' H 1 5.745 0.00 . . . . . . . 69 G H1' . 53445 1 56 . 1 . 1 26 26 G H1 H 1 13.237 0.00 . . . . . . . 70 G H1 . 53445 1 57 . 1 . 1 26 26 G H1' H 1 5.737 0.00 . . . . . . . 70 G H1' . 53445 1 58 . 1 . 1 26 26 G H8 H 1 7.353 0.00 . . . . . . . 70 G H8 . 53445 1 59 . 1 . 1 27 27 C H5 H 1 5.199 0.00 . . . . . . . 71 C H5 . 53445 1 60 . 1 . 1 27 27 C H6 H 1 7.604 0.00 . . . . . . . 71 C H6 . 53445 1 61 . 1 . 1 27 27 C H41 H 1 8.619 0.00 . . . . . . . 71 C H41 . 53445 1 stop_ save_