################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16953 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 16953 1 2 '2D 1H-13C HSQC' . . . 16953 1 3 '2D 1H-1H TOCSY' . . . 16953 1 4 '2D DQF-COSY' . . . 16953 1 5 '2D 1H-31P HETCOR' . . . 16953 1 6 '2D 1H-1H NOESY' . . . 16953 1 7 '2D 1H-13C HSQC' . . . 16953 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 $SPARKY . . 16953 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 12.330 0.003 . 1 . . . . 1 G H1 . 16953 1 2 . 1 1 1 1 G H1' H 1 5.922 0.001 . . . . . . 1 G H1' . 16953 1 3 . 1 1 1 1 G H2' H 1 4.938 0.002 . . . . . . 1 G H2' . 16953 1 4 . 1 1 1 1 G H3' H 1 4.551 0.003 . . . . . . 1 G H3' . 16953 1 5 . 1 1 1 1 G H4' H 1 4.448 0.003 . . . . . . 1 G H4' . 16953 1 6 . 1 1 1 1 G H5' H 1 4.123 0.002 . . . . . . 1 G H5' . 16953 1 7 . 1 1 1 1 G H5'' H 1 3.971 0.002 . 2 . . . . 1 G H5'' . 16953 1 8 . 1 1 1 1 G H8 H 1 8.136 0.001 . 1 . . . . 1 G H8 . 16953 1 9 . 1 1 1 1 G H21 H 1 8.146 0.002 . 2 . . . . 1 G H21 . 16953 1 10 . 1 1 1 1 G H22 H 1 6.333 0.001 . 2 . . . . 1 G H22 . 16953 1 11 . 1 1 1 1 G C1' C 13 93.347 0.000 . . . . . . 1 G C1' . 16953 1 12 . 1 1 1 1 G C2' C 13 75.376 0.000 . . . . . . 1 G C2' . 16953 1 13 . 1 1 1 1 G C4' C 13 84.624 0.000 . . . . . . 1 G C4' . 16953 1 14 . 1 1 1 1 G C8 C 13 138.661 0.000 . 1 . . . . 1 G C8 . 16953 1 15 . 1 1 2 2 G H1 H 1 13.420 0.004 . 1 . . . . 2 G H1 . 16953 1 16 . 1 1 2 2 G H1' H 1 5.819 0.003 . . . . . . 2 G H1' . 16953 1 17 . 1 1 2 2 G H2' H 1 4.552 0.001 . . . . . . 2 G H2' . 16953 1 18 . 1 1 2 2 G H3' H 1 4.506 0.001 . . . . . . 2 G H3' . 16953 1 19 . 1 1 2 2 G H4' H 1 4.505 0.002 . . . . . . 2 G H4' . 16953 1 20 . 1 1 2 2 G H5' H 1 4.582 0.002 . . . . . . 2 G H5' . 16953 1 21 . 1 1 2 2 G H5'' H 1 4.132 0.002 . 2 . . . . 2 G H5'' . 16953 1 22 . 1 1 2 2 G H8 H 1 7.391 0.002 . 1 . . . . 2 G H8 . 16953 1 23 . 1 1 2 2 G H21 H 1 8.366 0.004 . 2 . . . . 2 G H21 . 16953 1 24 . 1 1 2 2 G H22 H 1 6.088 0.002 . 2 . . . . 2 G H22 . 16953 1 25 . 1 1 2 2 G C1' C 13 92.962 0.000 . . . . . . 2 G C1' . 16953 1 26 . 1 1 2 2 G C4' C 13 82.236 0.000 . . . . . . 2 G C4' . 16953 1 27 . 1 1 2 2 G C8 C 13 136.125 0.000 . 1 . . . . 2 G C8 . 16953 1 28 . 1 1 2 2 G P P 31 -3.795 0.000 . 1 . . . . 2 G P . 16953 1 29 . 1 1 3 3 U H1' H 1 5.475 0.004 . . . . . . 3 U H1' . 16953 1 30 . 1 1 3 3 U H2' H 1 3.778 0.003 . . . . . . 3 U H2' . 16953 1 31 . 1 1 3 3 U H3 H 1 11.991 0.005 . 1 . . . . 3 U H3 . 16953 1 32 . 1 1 3 3 U H3' H 1 4.690 0.001 . . . . . . 3 U H3' . 16953 1 33 . 1 1 3 3 U H4' H 1 4.353 0.004 . . . . . . 3 U H4' . 16953 1 34 . 1 1 3 3 U H5 H 1 5.522 0.006 . 1 . . . . 3 U H5 . 16953 1 35 . 1 1 3 3 U H5' H 1 4.524 0.016 . . . . . . 3 U H5' . 16953 1 36 . 1 1 3 3 U H5'' H 1 4.085 0.000 . 2 . . . . 3 U H5'' . 16953 1 37 . 1 1 3 3 U H6 H 1 7.632 0.001 . 1 . . . . 3 U H6 . 16953 1 38 . 1 1 3 3 U C1' C 13 93.476 0.000 . . . . . . 3 U C1' . 16953 1 39 . 1 1 3 3 U C5 C 13 104.489 0.000 . 1 . . . . 3 U C5 . 16953 1 40 . 1 1 3 3 U P P 31 -4.234 0.000 . 1 . . . . 3 U P . 16953 1 41 . 1 1 4 4 A H1' H 1 6.035 0.007 . . . . . . 4 A H1' . 16953 1 42 . 1 1 4 4 A H2 H 1 7.538 0.005 . 1 . . . . 4 A H2 . 16953 1 43 . 1 1 4 4 A H2' H 1 4.954 0.004 . . . . . . 4 A H2' . 16953 1 44 . 1 1 4 4 A H3' H 1 4.878 0.003 . . . . . . 4 A H3' . 16953 1 45 . 1 1 4 4 A H4' H 1 4.491 0.001 . . . . . . 4 A H4' . 16953 1 46 . 1 1 4 4 A H5'' H 1 4.193 0.000 . 2 . . . . 4 A H5'' . 16953 1 47 . 1 1 4 4 A H8 H 1 8.557 0.008 . 1 . . . . 4 A H8 . 16953 1 48 . 1 1 4 4 A C2 C 13 153.175 0.000 . 1 . . . . 4 A C2 . 16953 1 49 . 1 1 4 4 A P P 31 -4.326 0.000 . 1 . . . . 4 A P . 16953 1 50 . 1 1 5 5 G H1 H 1 11.991 0.000 . 1 . . . . 5 G H1 . 16953 1 51 . 1 1 5 5 G H1' H 1 5.699 0.002 . . . . . . 5 G H1' . 16953 1 52 . 1 1 5 5 G H2' H 1 4.570 0.001 . . . . . . 5 G H2' . 16953 1 53 . 1 1 5 5 G H3' H 1 4.303 0.004 . . . . . . 5 G H3' . 16953 1 54 . 1 1 5 5 G H8 H 1 7.374 0.003 . 1 . . . . 5 G H8 . 16953 1 55 . 1 1 5 5 G H21 H 1 5.720 0.000 . 2 . . . . 5 G H21 . 16953 1 56 . 1 1 5 5 G H22 H 1 5.720 0.000 . 2 . . . . 5 G H22 . 16953 1 57 . 1 1 5 5 G P P 31 -3.265 0.000 . 1 . . . . 5 G P . 16953 1 58 . 1 1 6 6 G H1 H 1 10.290 0.004 . 1 . . . . 6 G H1 . 16953 1 59 . 1 1 6 6 G H1' H 1 5.747 0.002 . . . . . . 6 G H1' . 16953 1 60 . 1 1 6 6 G H2' H 1 4.559 0.001 . . . . . . 6 G H2' . 16953 1 61 . 1 1 6 6 G H3' H 1 4.360 0.002 . . . . . . 6 G H3' . 16953 1 62 . 1 1 6 6 G H4' H 1 4.437 0.002 . . . . . . 6 G H4' . 16953 1 63 . 1 1 6 6 G H5' H 1 4.459 0.002 . . . . . . 6 G H5' . 16953 1 64 . 1 1 6 6 G H5'' H 1 4.045 0.007 . 2 . . . . 6 G H5'' . 16953 1 65 . 1 1 6 6 G H8 H 1 7.083 0.004 . 1 . . . . 6 G H8 . 16953 1 66 . 1 1 6 6 G H21 H 1 6.216 0.000 . 2 . . . . 6 G H21 . 16953 1 67 . 1 1 6 6 G H22 H 1 6.216 0.000 . 2 . . . . 6 G H22 . 16953 1 68 . 1 1 6 6 G C1' C 13 93.681 0.000 . . . . . . 6 G C1' . 16953 1 69 . 1 1 6 6 G C4' C 13 82.327 0.000 . . . . . . 6 G C4' . 16953 1 70 . 1 1 6 6 G P P 31 -3.716 0.000 . 1 . . . . 6 G P . 16953 1 71 . 1 1 7 7 C H1' H 1 5.366 0.002 . . . . . . 7 C H1' . 16953 1 72 . 1 1 7 7 C H2' H 1 4.192 0.001 . . . . . . 7 C H2' . 16953 1 73 . 1 1 7 7 C H3' H 1 4.443 0.004 . . . . . . 7 C H3' . 16953 1 74 . 1 1 7 7 C H4' H 1 4.354 0.005 . . . . . . 7 C H4' . 16953 1 75 . 1 1 7 7 C H5 H 1 5.384 0.008 . 1 . . . . 7 C H5 . 16953 1 76 . 1 1 7 7 C H5' H 1 4.449 0.000 . . . . . . 7 C H5' . 16953 1 77 . 1 1 7 7 C H5'' H 1 4.038 0.004 . 2 . . . . 7 C H5'' . 16953 1 78 . 1 1 7 7 C H6 H 1 7.699 0.003 . 1 . . . . 7 C H6 . 16953 1 79 . 1 1 7 7 C H41 H 1 6.870 0.003 . 2 . . . . 7 C H41 . 16953 1 80 . 1 1 7 7 C H42 H 1 8.286 0.003 . 2 . . . . 7 C H42 . 16953 1 81 . 1 1 7 7 C C1' C 13 93.784 0.000 . . . . . . 7 C C1' . 16953 1 82 . 1 1 7 7 C C5 C 13 96.967 0.000 . 1 . . . . 7 C C5 . 16953 1 83 . 1 1 7 7 C P P 31 -4.629 0.000 . 1 . . . . 7 C P . 16953 1 84 . 1 1 8 8 C H1' H 1 5.437 0.002 . . . . . . 8 C H1' . 16953 1 85 . 1 1 8 8 C H2' H 1 4.413 0.000 . . . . . . 8 C H2' . 16953 1 86 . 1 1 8 8 C H3' H 1 4.453 0.003 . . . . . . 8 C H3' . 16953 1 87 . 1 1 8 8 C H4' H 1 4.335 0.003 . . . . . . 8 C H4' . 16953 1 88 . 1 1 8 8 C H5 H 1 5.432 0.006 . 1 . . . . 8 C H5 . 16953 1 89 . 1 1 8 8 C H5' H 1 4.443 0.000 . . . . . . 8 C H5' . 16953 1 90 . 1 1 8 8 C H5'' H 1 4.032 0.001 . 2 . . . . 8 C H5'' . 16953 1 91 . 1 1 8 8 C H6 H 1 7.622 0.002 . 1 . . . . 8 C H6 . 16953 1 92 . 1 1 8 8 C H41 H 1 7.034 0.001 . 2 . . . . 8 C H41 . 16953 1 93 . 1 1 8 8 C H42 H 1 8.146 0.003 . 2 . . . . 8 C H42 . 16953 1 94 . 1 1 8 8 C C1' C 13 93.886 0.000 . . . . . . 8 C C1' . 16953 1 95 . 1 1 8 8 C C5 C 13 97.737 0.000 . 1 . . . . 8 C C5 . 16953 1 96 . 1 1 8 8 C P P 31 -3.966 0.000 . 1 . . . . 8 C P . 16953 1 97 . 1 1 9 9 A H1' H 1 5.978 0.003 . . . . . . 9 A H1' . 16953 1 98 . 1 1 9 9 A H2 H 1 7.278 0.001 . 1 . . . . 9 A H2 . 16953 1 99 . 1 1 9 9 A H2' H 1 4.018 0.001 . . . . . . 9 A H2' . 16953 1 100 . 1 1 9 9 A H3' H 1 4.294 0.002 . . . . . . 9 A H3' . 16953 1 101 . 1 1 9 9 A H4' H 1 4.215 0.004 . . . . . . 9 A H4' . 16953 1 102 . 1 1 9 9 A H5' H 1 4.447 0.002 . . . . . . 9 A H5' . 16953 1 103 . 1 1 9 9 A H5'' H 1 4.034 0.000 . 2 . . . . 9 A H5'' . 16953 1 104 . 1 1 9 9 A H8 H 1 7.982 0.003 . 1 . . . . 9 A H8 . 16953 1 105 . 1 1 9 9 A C1' C 13 91.755 0.000 . . . . . . 9 A C1' . 16953 1 106 . 1 1 9 9 A C2 C 13 154.126 0.000 . 1 . . . . 9 A C2 . 16953 1 107 . 1 1 9 9 A C8 C 13 139.894 0.000 . 1 . . . . 9 A C8 . 16953 1 108 . 1 1 9 9 A P P 31 -3.696 0.000 . 1 . . . . 9 A P . 16953 1 stop_ save_