################################### # 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 30817 _Assigned_chem_shift_list.ID 1 _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_NOESY . . . 30817 1 2 1H-13C_HMQC . . . 30817 1 3 2D_NOESY . . . 30817 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 12.4557 0.0000 . 1 . . . . A 582 G H1 . 30817 1 2 . 1 . 1 1 1 G H1' H 1 5.9483 0.0000 . 1 . . . . A 582 G H1' . 30817 1 3 . 1 . 1 1 1 G H2' H 1 4.9849 0.0000 . 1 . . . . A 582 G H2' . 30817 1 4 . 1 . 1 1 1 G H3' H 1 4.8416 0.0000 . 1 . . . . A 582 G H3' . 30817 1 5 . 1 . 1 1 1 G H4' H 1 4.3534 0.0000 . 1 . . . . A 582 G H4' . 30817 1 6 . 1 . 1 1 1 G H5' H 1 4.5127 0.0000 . 2 . . . . A 582 G H5' . 30817 1 7 . 1 . 1 1 1 G H8 H 1 8.3538 0.0000 . 1 . . . . A 582 G H8 . 30817 1 8 . 1 . 1 1 1 G C1' C 13 89.290 0.0000 . 1 . . . . A 582 G C1' . 30817 1 9 . 1 . 1 1 1 G C8 C 13 136.336 0.0000 . 1 . . . . A 582 G C8 . 30817 1 10 . 1 . 1 2 2 G H1 H 1 12.7698 0.0000 . 1 . . . . A 583 G H1 . 30817 1 11 . 1 . 1 2 2 G H1' H 1 6.0111 0.0000 . 1 . . . . A 583 G H1' . 30817 1 12 . 1 . 1 2 2 G H2' H 1 4.5792 0.0000 . 1 . . . . A 583 G H2' . 30817 1 13 . 1 . 1 2 2 G H3' H 1 4.6996 0.0000 . 1 . . . . A 583 G H3' . 30817 1 14 . 1 . 1 2 2 G H8 H 1 7.7078 0.0000 . 1 . . . . A 583 G H8 . 30817 1 15 . 1 . 1 2 2 G C1' C 13 89.833 0.0000 . 1 . . . . A 583 G C1' . 30817 1 16 . 1 . 1 2 2 G C8 C 13 133.945 0.0000 . 1 . . . . A 583 G C8 . 30817 1 17 . 1 . 1 3 3 A H1' H 1 6.1177 0.0000 . 1 . . . . A 584 A H1' . 30817 1 18 . 1 . 1 3 3 A H2 H 1 7.58059 0.0000 . 1 . . . . A 584 A H2 . 30817 1 19 . 1 . 1 3 3 A H2' H 1 4.7160 0.0000 . 1 . . . . A 584 A H2' . 30817 1 20 . 1 . 1 3 3 A H3' H 1 4.2206 0.0000 . 1 . . . . A 584 A H3' . 30817 1 21 . 1 . 1 3 3 A H8 H 1 7.8971 0.0000 . 1 . . . . A 584 A H8 . 30817 1 22 . 1 . 1 3 3 A C1' C 13 89.78392 0.0000 . 1 . . . . A 584 A C1' . 30817 1 23 . 1 . 1 3 3 A C2 C 13 150.2668 0.0000 . 1 . . . . A 584 A C2 . 30817 1 24 . 1 . 1 3 3 A C8 C 13 136.067 0.0000 . 1 . . . . A 584 A C8 . 30817 1 25 . 1 . 1 4 4 G H1 H 1 12.39916 0.0000 . 1 . . . . A 585 G H1 . 30817 1 26 . 1 . 1 4 4 G H1' H 1 5.73084 0.0000 . 1 . . . . A 585 G H1' . 30817 1 27 . 1 . 1 4 4 G H2' H 1 4.5157 0.0000 . 1 . . . . A 585 G H2' . 30817 1 28 . 1 . 1 4 4 G H3' H 1 4.4222 0.0000 . 1 . . . . A 585 G H3' . 30817 1 29 . 1 . 1 4 4 G H4' H 1 4.0890 0.0000 . 1 . . . . A 585 G H4' . 30817 1 30 . 1 . 1 4 4 G H8 H 1 7.19425 0.0000 . 1 . . . . A 585 G H8 . 30817 1 31 . 1 . 1 4 4 G C1' C 13 89.40004 0.0000 . 1 . . . . A 585 G C1' . 30817 1 32 . 1 . 1 4 4 G C8 C 13 132.2388 0.0000 . 1 . . . . A 585 G C8 . 30817 1 33 . 1 . 1 5 5 G H1 H 1 12.77425 0.0000 . 1 . . . . A 586 G H1 . 30817 1 34 . 1 . 1 5 5 G H1' H 1 5.80629 0.0000 . 1 . . . . A 586 G H1' . 30817 1 35 . 1 . 1 5 5 G H2' H 1 4.5139 0.0000 . 1 . . . . A 586 G H2' . 30817 1 36 . 1 . 1 5 5 G H3' H 1 4.4260 0.0000 . 1 . . . . A 586 G H3' . 30817 1 37 . 1 . 1 5 5 G H8 H 1 7.2577 0.0000 . 1 . . . . A 586 G H8 . 30817 1 38 . 1 . 1 5 5 G C1' C 13 89.79266 0.0000 . 1 . . . . A 586 G C1' . 30817 1 39 . 1 . 1 5 5 G C8 C 13 133.1990 0.0000 . 1 . . . . A 586 G C8 . 30817 1 40 . 1 . 1 6 6 A H1' H 1 5.9467 0.0000 . 1 . . . . A 587 A H1' . 30817 1 41 . 1 . 1 6 6 A H2 H 1 7.94728 0.0000 . 1 . . . . A 587 A H2 . 30817 1 42 . 1 . 1 6 6 A H2' H 1 4.5027 0.0000 . 1 . . . . A 587 A H2' . 30817 1 43 . 1 . 1 6 6 A H3' H 1 4.1413 0.0000 . 1 . . . . A 587 A H3' . 30817 1 44 . 1 . 1 6 6 A H4' H 1 4.4057 0.0000 . 1 . . . . A 587 A H4' . 30817 1 45 . 1 . 1 6 6 A H8 H 1 7.9255 0.0000 . 1 . . . . A 587 A H8 . 30817 1 46 . 1 . 1 6 6 A C1' C 13 87.69469 0.0000 . 1 . . . . A 587 A C1' . 30817 1 47 . 1 . 1 6 6 A C2 C 13 148.87648 0.0000 . 1 . . . . A 587 A C2 . 30817 1 48 . 1 . 1 6 6 A C8 C 13 137.6397 0.0000 . 1 . . . . A 587 A C8 . 30817 1 49 . 1 . 1 7 7 A H1' H 1 5.7536 0.0000 . 1 . . . . A 588 A H1' . 30817 1 50 . 1 . 1 7 7 A H2 H 1 8.1092 0.0000 . 1 . . . . A 588 A H2 . 30817 1 51 . 1 . 1 7 7 A H2' H 1 4.4000 0.0000 . 1 . . . . A 588 A H2' . 30817 1 52 . 1 . 1 7 7 A H3' H 1 3.9762 0.0000 . 1 . . . . A 588 A H3' . 30817 1 53 . 1 . 1 7 7 A H4' H 1 4.1597 0.0000 . 1 . . . . A 588 A H4' . 30817 1 54 . 1 . 1 7 7 A H8 H 1 8.1341 0.0000 . 1 . . . . A 588 A H8 . 30817 1 55 . 1 . 1 7 7 A C1' C 13 87.35074 0.0000 . 1 . . . . A 588 A C1' . 30817 1 56 . 1 . 1 7 7 A C2 C 13 150.3790 0.0000 . 1 . . . . A 588 A C2 . 30817 1 57 . 1 . 1 7 7 A C8 C 13 138.0015 0.0000 . 1 . . . . A 588 A C8 . 30817 1 58 . 1 . 1 8 8 G H1' H 1 5.4617 0.0000 . 1 . . . . A 589 G H1' . 30817 1 59 . 1 . 1 8 8 G H2' H 1 4.3879 0.0000 . 1 . . . . A 589 G H2' . 30817 1 60 . 1 . 1 8 8 G H3' H 1 4.0748 0.0000 . 1 . . . . A 589 G H3' . 30817 1 61 . 1 . 1 8 8 G H8 H 1 7.6375 0.0000 . 1 . . . . A 589 G H8 . 30817 1 62 . 1 . 1 8 8 G C1' C 13 86.88433 0.0000 . 1 . . . . A 589 G C1' . 30817 1 63 . 1 . 1 8 8 G C8 C 13 137.2681 0.0000 . 1 . . . . A 589 G C8 . 30817 1 64 . 1 . 1 9 9 G H1' H 1 5.81950 0.0000 . 1 . . . . A 590 G H1' . 30817 1 65 . 1 . 1 9 9 G H2' H 1 4.0778 0.0000 . 1 . . . . A 590 G H2' . 30817 1 66 . 1 . 1 9 9 G H3' H 1 4.7580 0.0000 . 1 . . . . A 590 G H3' . 30817 1 67 . 1 . 1 9 9 G H8 H 1 7.97194 0.0000 . 1 . . . . A 590 G H8 . 30817 1 68 . 1 . 1 9 9 G C1' C 13 86.71333 0.0000 . 1 . . . . A 590 G C1' . 30817 1 69 . 1 . 1 9 9 G C8 C 13 136.86165 0.0000 . 1 . . . . A 590 G C8 . 30817 1 70 . 1 . 1 10 10 A H1' H 1 6.1022 0.0000 . 1 . . . . A 591 A H1' . 30817 1 71 . 1 . 1 10 10 A H2 H 1 8.1993 0.0000 . 1 . . . . A 591 A H2 . 30817 1 72 . 1 . 1 10 10 A H2' H 1 4.8014 0.0000 . 1 . . . . A 591 A H2' . 30817 1 73 . 1 . 1 10 10 A H3' H 1 4.9076 0.0000 . 1 . . . . A 591 A H3' . 30817 1 74 . 1 . 1 10 10 A H8 H 1 8.4472 0.0000 . 1 . . . . A 591 A H8 . 30817 1 75 . 1 . 1 10 10 A C1' C 13 87.81575 0.0000 . 1 . . . . A 591 A C1' . 30817 1 76 . 1 . 1 10 10 A C2 C 13 150.8321 0.0000 . 1 . . . . A 591 A C2 . 30817 1 77 . 1 . 1 10 10 A C8 C 13 138.8240 0.0000 . 1 . . . . A 591 A C8 . 30817 1 78 . 1 . 1 11 11 G H1 H 1 11.58381 0.0000 . 1 . . . . A 592 G H1 . 30817 1 79 . 1 . 1 11 11 G H1' H 1 5.9917 0.0000 . 1 . . . . A 592 G H1' . 30817 1 80 . 1 . 1 11 11 G H2' H 1 4.9298 0.0000 . 1 . . . . A 592 G H2' . 30817 1 81 . 1 . 1 11 11 G H3' H 1 4.3850 0.0000 . 1 . . . . A 592 G H3' . 30817 1 82 . 1 . 1 11 11 G H8 H 1 8.04769 0.0000 . 1 . . . . A 592 G H8 . 30817 1 83 . 1 . 1 11 11 G C1' C 13 87.55688 0.0000 . 1 . . . . A 592 G C1' . 30817 1 84 . 1 . 1 11 11 G C8 C 13 137.1469 0.0000 . 1 . . . . A 592 G C8 . 30817 1 85 . 1 . 1 12 12 C H1' H 1 5.5758 0.0000 . 1 . . . . A 593 C H1' . 30817 1 86 . 1 . 1 12 12 C H2' H 1 4.3986 0.0000 . 1 . . . . A 593 C H2' . 30817 1 87 . 1 . 1 12 12 C H3' H 1 4.4668 0.0000 . 1 . . . . A 593 C H3' . 30817 1 88 . 1 . 1 12 12 C H5 H 1 5.9839 0.0000 . 1 . . . . A 593 C H5 . 30817 1 89 . 1 . 1 12 12 C H6 H 1 8.0220 0.0000 . 1 . . . . A 593 C H6 . 30817 1 90 . 1 . 1 12 12 C H41 H 1 8.32613 0.0000 . 1 . . . . A 593 C H41 . 30817 1 91 . 1 . 1 12 12 C H42 H 1 7.01060 0.0000 . 1 . . . . A 593 C H42 . 30817 1 92 . 1 . 1 12 12 C C1' C 13 91.00389 0.0000 . 1 . . . . A 593 C C1' . 30817 1 93 . 1 . 1 12 12 C C5 C 13 95.23415 0.0000 . 1 . . . . A 593 C C5 . 30817 1 94 . 1 . 1 12 12 C C6 C 13 138.55458 0.0000 . 1 . . . . A 593 C C6 . 30817 1 95 . 1 . 1 13 13 C H1' H 1 5.5878 0.0000 . 1 . . . . A 594 C H1' . 30817 1 96 . 1 . 1 13 13 C H2' H 1 4.4695 0.0000 . 1 . . . . A 594 C H2' . 30817 1 97 . 1 . 1 13 13 C H3' H 1 4.1316 0.0000 . 1 . . . . A 594 C H3' . 30817 1 98 . 1 . 1 13 13 C H5 H 1 5.6829 0.0000 . 1 . . . . A 594 C H5 . 30817 1 99 . 1 . 1 13 13 C H6 H 1 8.0204 0.0000 . 1 . . . . A 594 C H6 . 30817 1 100 . 1 . 1 13 13 C H41 H 1 8.28551 0.0000 . 1 . . . . A 594 C H41 . 30817 1 101 . 1 . 1 13 13 C H42 H 1 7.01706 0.0000 . 1 . . . . A 594 C H42 . 30817 1 102 . 1 . 1 13 13 C C1' C 13 91.49277 0.0000 . 1 . . . . A 594 C C1' . 30817 1 103 . 1 . 1 13 13 C C5 C 13 94.40057 0.0000 . 1 . . . . A 594 C C5 . 30817 1 104 . 1 . 1 13 13 C C6 C 13 138.63420 0.0000 . 1 . . . . A 594 C C6 . 30817 1 105 . 1 . 1 14 14 U H1' H 1 5.62647 0.0000 . 1 . . . . A 595 U H1' . 30817 1 106 . 1 . 1 14 14 U H2' H 1 4.4832 0.0000 . 1 . . . . A 595 U H2' . 30817 1 107 . 1 . 1 14 14 U H3 H 1 13.96354 0.0000 . 1 . . . . A 595 U H3 . 30817 1 108 . 1 . 1 14 14 U H3' H 1 4.2442 0.0000 . 1 . . . . A 595 U H3' . 30817 1 109 . 1 . 1 14 14 U H4' H 1 4.3971 0.0000 . 1 . . . . A 595 U H4' . 30817 1 110 . 1 . 1 14 14 U H5 H 1 5.5318 0.0000 . 1 . . . . A 595 U H5 . 30817 1 111 . 1 . 1 14 14 U H6 H 1 8.06035 0.0000 . 1 . . . . A 595 U H6 . 30817 1 112 . 1 . 1 14 14 U C1' C 13 90.67218 0.0000 . 1 . . . . A 595 U C1' . 30817 1 113 . 1 . 1 14 14 U C5 C 13 100.27180 0.0000 . 1 . . . . A 595 U C5 . 30817 1 114 . 1 . 1 14 14 U C6 C 13 139.19711 0.0000 . 1 . . . . A 595 U C6 . 30817 1 115 . 1 . 1 15 15 C H1' H 1 5.68359 0.0000 . 1 . . . . A 596 C H1' . 30817 1 116 . 1 . 1 15 15 C H2' H 1 4.2486 0.0000 . 1 . . . . A 596 C H2' . 30817 1 117 . 1 . 1 15 15 C H3' H 1 4.4416 0.0000 . 1 . . . . A 596 C H3' . 30817 1 118 . 1 . 1 15 15 C H4' H 1 4.5052 0.0000 . 1 . . . . A 596 C H4' . 30817 1 119 . 1 . 1 15 15 C H5 H 1 5.77847 0.0000 . 1 . . . . A 596 C H5 . 30817 1 120 . 1 . 1 15 15 C H6 H 1 8.00495 0.0000 . 1 . . . . A 596 C H6 . 30817 1 121 . 1 . 1 15 15 C H41 H 1 8.42683 0.0000 . 1 . . . . A 596 C H41 . 30817 1 122 . 1 . 1 15 15 C H42 H 1 6.93943 0.0000 . 1 . . . . A 596 C H42 . 30817 1 123 . 1 . 1 15 15 C C1' C 13 91.09735 0.0000 . 1 . . . . A 596 C C1' . 30817 1 124 . 1 . 1 15 15 C C5 C 13 94.18939 0.0000 . 1 . . . . A 596 C C5 . 30817 1 125 . 1 . 1 15 15 C C6 C 13 139.15523 0.0000 . 1 . . . . A 596 C C6 . 30817 1 126 . 1 . 1 16 16 C H1' H 1 5.81610 0.0000 . 1 . . . . A 597 C H1' . 30817 1 127 . 1 . 1 16 16 C H2' H 1 4.0119 0.0000 . 1 . . . . A 597 C H2' . 30817 1 128 . 1 . 1 16 16 C H3' H 1 4.1911 0.0000 . 1 . . . . A 597 C H3' . 30817 1 129 . 1 . 1 16 16 C H5 H 1 5.62210 0.0000 . 1 . . . . A 597 C H5 . 30817 1 130 . 1 . 1 16 16 C H6 H 1 7.77253 0.0000 . 1 . . . . A 597 C H6 . 30817 1 131 . 1 . 1 16 16 C H41 H 1 8.39694 0.0000 . 1 . . . . A 597 C H41 . 30817 1 132 . 1 . 1 16 16 C H42 H 1 6.96006 0.0000 . 1 . . . . A 597 C H42 . 30817 1 133 . 1 . 1 16 16 C C1' C 13 87.35155 0.0000 . 1 . . . . A 597 C C1' . 30817 1 134 . 1 . 1 16 16 C C5 C 13 94.94496 0.0000 . 1 . . . . A 597 C C5 . 30817 1 135 . 1 . 1 16 16 C C6 C 13 138.52347 0.0000 . 1 . . . . A 597 C C6 . 30817 1 stop_ save_