################################### # 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 50378 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name M2+NDI-5 _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' . . . 50378 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 . . 50378 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 DT H1' H 1 5.427 0.004 . 1 . . . . . 1 DT H1' . 50378 1 2 . 1 . 1 1 1 DT H2' H 1 1.836 0.006 . 1 . . . . . 1 DT H2' . 50378 1 3 . 1 . 1 1 1 DT H2'' H 1 1.104 0.005 . 1 . . . . . 1 DT H2'' . 50378 1 4 . 1 . 1 1 1 DT H3' H 1 4.249 0.003 . 4 . . . . . 1 DT H3' . 50378 1 5 . 1 . 1 1 1 DT H4' H 1 4.249 0.003 . 4 . . . . . 1 DT H4' . 50378 1 6 . 1 . 1 1 1 DT H6 H 1 6.521 0.006 . 1 . . . . . 1 DT H6 . 50378 1 7 . 1 . 1 1 1 DT H71 H 1 1.320 0.003 . 2 . . . . . 1 DT H71 . 50378 1 8 . 1 . 1 1 1 DT H72 H 1 1.320 0.003 . 2 . . . . . 1 DT H72 . 50378 1 9 . 1 . 1 1 1 DT H73 H 1 1.320 0.003 . 2 . . . . . 1 DT H73 . 50378 1 10 . 1 . 1 2 2 DA H1' H 1 6.444 0.006 . 1 . . . . . 2 DA H1' . 50378 1 11 . 1 . 1 2 2 DA H2 H 1 8.089 0.002 . 1 . . . . . 2 DA H2 . 50378 1 12 . 1 . 1 2 2 DA H2' H 1 2.802 0.006 . 2 . . . . . 2 DA H2' . 50378 1 13 . 1 . 1 2 2 DA H2'' H 1 2.802 0.006 . 2 . . . . . 2 DA H2'' . 50378 1 14 . 1 . 1 2 2 DA H3' H 1 5.040 0.003 . 1 . . . . . 2 DA H3' . 50378 1 15 . 1 . 1 2 2 DA H4' H 1 4.232 0.005 . 1 . . . . . 2 DA H4' . 50378 1 16 . 1 . 1 2 2 DA H5' H 1 4.085 0.001 . 1 . . . . . 2 DA H5' . 50378 1 17 . 1 . 1 2 2 DA H5'' H 1 3.914 0.005 . 1 . . . . . 2 DA H5'' . 50378 1 18 . 1 . 1 2 2 DA H8 H 1 8.365 0.002 . 1 . . . . . 2 DA H8 . 50378 1 19 . 1 . 1 3 3 DG H1 H 1 11.341 0.003 . 1 . . . . . 3 DG H1 . 50378 1 20 . 1 . 1 3 3 DG H1' H 1 6.086 0.004 . 1 . . . . . 3 DG H1' . 50378 1 21 . 1 . 1 3 3 DG H2' H 1 2.781 0.003 . 1 . . . . . 3 DG H2' . 50378 1 22 . 1 . 1 3 3 DG H2'' H 1 2.974 0.005 . 1 . . . . . 3 DG H2'' . 50378 1 23 . 1 . 1 3 3 DG H3' H 1 5.026 0.003 . 1 . . . . . 3 DG H3' . 50378 1 24 . 1 . 1 3 3 DG H4' H 1 4.519 0.003 . 1 . . . . . 3 DG H4' . 50378 1 25 . 1 . 1 3 3 DG H5' H 1 4.200 0.003 . 1 . . . . . 3 DG H5' . 50378 1 26 . 1 . 1 3 3 DG H5'' H 1 4.060 0.002 . 1 . . . . . 3 DG H5'' . 50378 1 27 . 1 . 1 3 3 DG H8 H 1 8.085 0.002 . 1 . . . . . 3 DG H8 . 50378 1 28 . 1 . 1 3 3 DG H21 H 1 9.378 0.000 . 1 . . . . . 3 DG H21 . 50378 1 29 . 1 . 1 3 3 DG H22 H 1 6.115 0.000 . 1 . . . . . 3 DG H22 . 50378 1 30 . 1 . 1 4 4 DG H1 H 1 11.143 0.003 . 1 . . . . . 4 DG H1 . 50378 1 31 . 1 . 1 4 4 DG H1' H 1 6.022 0.006 . 1 . . . . . 4 DG H1' . 50378 1 32 . 1 . 1 4 4 DG H2' H 1 2.781 0.004 . 1 . . . . . 4 DG H2' . 50378 1 33 . 1 . 1 4 4 DG H2'' H 1 2.628 0.002 . 1 . . . . . 4 DG H2'' . 50378 1 34 . 1 . 1 4 4 DG H3' H 1 4.983 0.004 . 1 . . . . . 4 DG H3' . 50378 1 35 . 1 . 1 4 4 DG H4' H 1 4.425 0.003 . 1 . . . . . 4 DG H4' . 50378 1 36 . 1 . 1 4 4 DG H5' H 1 4.294 0.004 . 1 . . . . . 4 DG H5' . 50378 1 37 . 1 . 1 4 4 DG H5'' H 1 4.292 0.004 . 1 . . . . . 4 DG H5'' . 50378 1 38 . 1 . 1 4 4 DG H8 H 1 7.716 0.005 . 1 . . . . . 4 DG H8 . 50378 1 39 . 1 . 1 4 4 DG H21 H 1 9.140 0.005 . 1 . . . . . 4 DG H21 . 50378 1 40 . 1 . 1 4 4 DG H22 H 1 6.531 0.000 . 1 . . . . . 4 DG H22 . 50378 1 41 . 1 . 1 5 5 DG H1 H 1 10.598 0.005 . 1 . . . . . 5 DG H1 . 50378 1 42 . 1 . 1 5 5 DG H1' H 1 6.238 0.003 . 1 . . . . . 5 DG H1' . 50378 1 43 . 1 . 1 5 5 DG H2' H 1 2.657 0.002 . 1 . . . . . 5 DG H2' . 50378 1 44 . 1 . 1 5 5 DG H2'' H 1 2.611 0.006 . 1 . . . . . 5 DG H2'' . 50378 1 45 . 1 . 1 5 5 DG H3' H 1 5.013 0.004 . 1 . . . . . 5 DG H3' . 50378 1 46 . 1 . 1 5 5 DG H4' H 1 4.253 0.002 . 1 . . . . . 5 DG H4' . 50378 1 47 . 1 . 1 5 5 DG H5' H 1 4.056 0.005 . 1 . . . . . 5 DG H5' . 50378 1 48 . 1 . 1 5 5 DG H5'' H 1 3.730 0.006 . 1 . . . . . 5 DG H5'' . 50378 1 49 . 1 . 1 5 5 DG H8 H 1 7.757 0.003 . 1 . . . . . 5 DG H8 . 50378 1 50 . 1 . 1 6 6 DA H1' H 1 6.495 0.003 . 1 . . . . . 6 DA H1' . 50378 1 51 . 1 . 1 6 6 DA H2 H 1 8.299 0.002 . 1 . . . . . 6 DA H2 . 50378 1 52 . 1 . 1 6 6 DA H2' H 1 2.978 0.003 . 1 . . . . . 6 DA H2' . 50378 1 53 . 1 . 1 6 6 DA H2'' H 1 2.893 0.002 . 1 . . . . . 6 DA H2'' . 50378 1 54 . 1 . 1 6 6 DA H3' H 1 5.025 0.003 . 1 . . . . . 6 DA H3' . 50378 1 55 . 1 . 1 6 6 DA H4' H 1 4.505 0.004 . 1 . . . . . 6 DA H4' . 50378 1 56 . 1 . 1 6 6 DA H5' H 1 4.256 0.001 . 1 . . . . . 6 DA H5' . 50378 1 57 . 1 . 1 6 6 DA H5'' H 1 4.155 0.003 . 1 . . . . . 6 DA H5'' . 50378 1 58 . 1 . 1 6 6 DA H8 H 1 8.521 0.003 . 1 . . . . . 6 DA H8 . 50378 1 59 . 1 . 1 7 7 DC H1' H 1 6.362 0.003 . 1 . . . . . 7 DC H1' . 50378 1 60 . 1 . 1 7 7 DC H2' H 1 2.423 0.004 . 1 . . . . . 7 DC H2' . 50378 1 61 . 1 . 1 7 7 DC H2'' H 1 2.678 0.004 . 1 . . . . . 7 DC H2'' . 50378 1 62 . 1 . 1 7 7 DC H3' H 1 4.952 0.002 . 1 . . . . . 7 DC H3' . 50378 1 63 . 1 . 1 7 7 DC H4' H 1 4.451 0.004 . 1 . . . . . 7 DC H4' . 50378 1 64 . 1 . 1 7 7 DC H5 H 1 6.053 0.003 . 1 . . . . . 7 DC H5 . 50378 1 65 . 1 . 1 7 7 DC H5' H 1 4.262 0.005 . 2 . . . . . 7 DC H5' . 50378 1 66 . 1 . 1 7 7 DC H5'' H 1 4.262 0.005 . 2 . . . . . 7 DC H5'' . 50378 1 67 . 1 . 1 8 8 DG H1 H 1 11.267 0.004 . 1 . . . . . 8 DG H1 . 50378 1 68 . 1 . 1 8 8 DG H1' H 1 6.100 0.003 . 1 . . . . . 8 DG H1' . 50378 1 69 . 1 . 1 8 8 DG H2' H 1 2.438 0.006 . 1 . . . . . 8 DG H2' . 50378 1 70 . 1 . 1 8 8 DG H2'' H 1 2.953 0.006 . 1 . . . . . 8 DG H2'' . 50378 1 71 . 1 . 1 8 8 DG H3' H 1 4.834 0.002 . 1 . . . . . 8 DG H3' . 50378 1 72 . 1 . 1 8 8 DG H4' H 1 4.439 0.005 . 1 . . . . . 8 DG H4' . 50378 1 73 . 1 . 1 8 8 DG H5' H 1 3.776 0.006 . 1 . . . . . 8 DG H5' . 50378 1 74 . 1 . 1 8 8 DG H5'' H 1 4.077 0.002 . 1 . . . . . 8 DG H5'' . 50378 1 75 . 1 . 1 8 8 DG H8 H 1 7.902 0.001 . 1 . . . . . 8 DG H8 . 50378 1 76 . 1 . 1 8 8 DG H21 H 1 9.333 0.000 . 1 . . . . . 8 DG H21 . 50378 1 77 . 1 . 1 9 9 DG H1 H 1 10.993 0.004 . 1 . . . . . 9 DG H1 . 50378 1 78 . 1 . 1 9 9 DG H1' H 1 6.146 0.002 . 1 . . . . . 9 DG H1' . 50378 1 79 . 1 . 1 9 9 DG H2' H 1 2.665 0.003 . 1 . . . . . 9 DG H2' . 50378 1 80 . 1 . 1 9 9 DG H2'' H 1 2.908 0.004 . 1 . . . . . 9 DG H2'' . 50378 1 81 . 1 . 1 9 9 DG H3' H 1 5.039 0.002 . 1 . . . . . 9 DG H3' . 50378 1 82 . 1 . 1 9 9 DG H4' H 1 4.541 0.002 . 1 . . . . . 9 DG H4' . 50378 1 83 . 1 . 1 9 9 DG H5' H 1 4.286 0.000 . 2 . . . . . 9 DG H5' . 50378 1 84 . 1 . 1 9 9 DG H5'' H 1 4.286 0.000 . 2 . . . . . 9 DG H5'' . 50378 1 85 . 1 . 1 9 9 DG H8 H 1 7.788 0.003 . 1 . . . . . 9 DG H8 . 50378 1 86 . 1 . 1 9 9 DG H21 H 1 9.104 0.002 . 1 . . . . . 9 DG H21 . 50378 1 87 . 1 . 1 9 9 DG H22 H 1 6.534 0.001 . 1 . . . . . 9 DG H22 . 50378 1 88 . 1 . 1 10 10 DG H1 H 1 10.613 0.005 . 1 . . . . . 10 DG H1 . 50378 1 89 . 1 . 1 10 10 DG H1' H 1 6.412 0.003 . 1 . . . . . 10 DG H1' . 50378 1 90 . 1 . 1 10 10 DG H2' H 1 2.798 0.002 . 1 . . . . . 10 DG H2' . 50378 1 91 . 1 . 1 10 10 DG H2'' H 1 2.636 0.003 . 1 . . . . . 10 DG H2'' . 50378 1 92 . 1 . 1 10 10 DG H3' H 1 5.149 0.002 . 1 . . . . . 10 DG H3' . 50378 1 93 . 1 . 1 10 10 DG H4' H 1 4.597 0.003 . 1 . . . . . 10 DG H4' . 50378 1 94 . 1 . 1 10 10 DG H5' H 1 4.351 0.003 . 1 . . . . . 10 DG H5' . 50378 1 95 . 1 . 1 10 10 DG H5'' H 1 4.299 0.005 . 1 . . . . . 10 DG H5'' . 50378 1 96 . 1 . 1 10 10 DG H8 H 1 7.807 0.006 . 1 . . . . . 10 DG H8 . 50378 1 97 . 1 . 1 11 11 DC H1' H 1 6.461 0.008 . 1 . . . . . 11 DC H1' . 50378 1 98 . 1 . 1 11 11 DC H2' H 1 2.420 0.004 . 1 . . . . . 11 DC H2' . 50378 1 99 . 1 . 1 11 11 DC H2'' H 1 2.736 0.006 . 1 . . . . . 11 DC H2'' . 50378 1 100 . 1 . 1 11 11 DC H3' H 1 5.058 0.003 . 1 . . . . . 11 DC H3' . 50378 1 101 . 1 . 1 11 11 DC H4' H 1 4.569 0.005 . 1 . . . . . 11 DC H4' . 50378 1 102 . 1 . 1 11 11 DC H5 H 1 6.164 0.006 . 1 . . . . . 11 DC H5 . 50378 1 103 . 1 . 1 11 11 DC H5' H 1 4.367 0.004 . 1 . . . . . 11 DC H5' . 50378 1 104 . 1 . 1 11 11 DC H5'' H 1 4.289 0.002 . 1 . . . . . 11 DC H5'' . 50378 1 105 . 1 . 1 11 11 DC H6 H 1 7.986 0.003 . 1 . . . . . 11 DC H6 . 50378 1 106 . 1 . 1 12 12 DG H1 H 1 11.092 0.003 . 1 . . . . . 12 DG H1 . 50378 1 107 . 1 . 1 12 12 DG H1' H 1 6.152 0.002 . 1 . . . . . 12 DG H1' . 50378 1 108 . 1 . 1 12 12 DG H2' H 1 2.428 0.003 . 1 . . . . . 12 DG H2' . 50378 1 109 . 1 . 1 12 12 DG H2'' H 1 2.897 0.004 . 1 . . . . . 12 DG H2'' . 50378 1 110 . 1 . 1 12 12 DG H3' H 1 5.137 0.003 . 1 . . . . . 12 DG H3' . 50378 1 111 . 1 . 1 12 12 DG H4' H 1 4.509 0.005 . 1 . . . . . 12 DG H4' . 50378 1 112 . 1 . 1 12 12 DG H5' H 1 4.256 0.002 . 1 . . . . . 12 DG H5' . 50378 1 113 . 1 . 1 12 12 DG H5'' H 1 4.358 0.005 . 1 . . . . . 12 DG H5'' . 50378 1 114 . 1 . 1 12 12 DG H8 H 1 7.965 0.004 . 1 . . . . . 12 DG H8 . 50378 1 115 . 1 . 1 12 12 DG H22 H 1 6.011 0.000 . 1 . . . . . 12 DG H22 . 50378 1 116 . 1 . 1 13 13 DG H1 H 1 11.105 0.005 . 1 . . . . . 13 DG H1 . 50378 1 117 . 1 . 1 13 13 DG H1' H 1 6.063 0.001 . 1 . . . . . 13 DG H1' . 50378 1 118 . 1 . 1 13 13 DG H2' H 1 2.619 0.001 . 1 . . . . . 13 DG H2' . 50378 1 119 . 1 . 1 13 13 DG H2'' H 1 2.812 0.002 . 1 . . . . . 13 DG H2'' . 50378 1 120 . 1 . 1 13 13 DG H3' H 1 5.046 0.002 . 1 . . . . . 13 DG H3' . 50378 1 121 . 1 . 1 13 13 DG H4' H 1 4.374 0.002 . 1 . . . . . 13 DG H4' . 50378 1 122 . 1 . 1 13 13 DG H5' H 1 4.254 0.001 . 2 . . . . . 13 DG H5' . 50378 1 123 . 1 . 1 13 13 DG H5'' H 1 4.254 0.001 . 2 . . . . . 13 DG H5'' . 50378 1 124 . 1 . 1 13 13 DG H8 H 1 7.773 0.003 . 1 . . . . . 13 DG H8 . 50378 1 125 . 1 . 1 13 13 DG H21 H 1 9.219 0.000 . 1 . . . . . 13 DG H21 . 50378 1 126 . 1 . 1 13 13 DG H22 H 1 6.227 0.000 . 1 . . . . . 13 DG H22 . 50378 1 127 . 1 . 1 14 14 DG H1 H 1 10.642 0.004 . 1 . . . . . 14 DG H1 . 50378 1 128 . 1 . 1 14 14 DG H1' H 1 6.356 0.002 . 1 . . . . . 14 DG H1' . 50378 1 129 . 1 . 1 14 14 DG H2' H 1 2.744 0.002 . 1 . . . . . 14 DG H2' . 50378 1 130 . 1 . 1 14 14 DG H2'' H 1 2.594 0.003 . 1 . . . . . 14 DG H2'' . 50378 1 131 . 1 . 1 14 14 DG H3' H 1 5.019 0.003 . 1 . . . . . 14 DG H3' . 50378 1 132 . 1 . 1 14 14 DG H4' H 1 4.476 0.002 . 1 . . . . . 14 DG H4' . 50378 1 133 . 1 . 1 14 14 DG H5' H 1 4.254 0.002 . 2 . . . . . 14 DG H5' . 50378 1 134 . 1 . 1 14 14 DG H5'' H 1 4.254 0.002 . 2 . . . . . 14 DG H5'' . 50378 1 135 . 1 . 1 14 14 DG H8 H 1 7.822 0.004 . 1 . . . . . 14 DG H8 . 50378 1 136 . 1 . 1 15 15 DC H1' H 1 6.207 0.003 . 1 . . . . . 15 DC H1' . 50378 1 137 . 1 . 1 15 15 DC H2' H 1 2.140 0.003 . 1 . . . . . 15 DC H2' . 50378 1 138 . 1 . 1 15 15 DC H2'' H 1 2.501 0.003 . 1 . . . . . 15 DC H2'' . 50378 1 139 . 1 . 1 15 15 DC H4' H 1 4.706 0.003 . 1 . . . . . 15 DC H4' . 50378 1 140 . 1 . 1 15 15 DC H5 H 1 6.094 0.002 . 1 . . . . . 15 DC H5 . 50378 1 141 . 1 . 1 15 15 DC H5' H 1 3.755 0.004 . 1 . . . . . 15 DC H5' . 50378 1 142 . 1 . 1 15 15 DC H5'' H 1 3.906 0.004 . 1 . . . . . 15 DC H5'' . 50378 1 143 . 1 . 1 15 15 DC H6 H 1 7.788 0.003 . 1 . . . . . 15 DC H6 . 50378 1 144 . 1 . 1 16 16 DA H1' H 1 6.631 0.004 . 1 . . . . . 16 DA H1' . 50378 1 145 . 1 . 1 16 16 DA H2 H 1 8.333 0.001 . 1 . . . . . 16 DA H2 . 50378 1 146 . 1 . 1 16 16 DA H2' H 1 3.071 0.006 . 1 . . . . . 16 DA H2' . 50378 1 147 . 1 . 1 16 16 DA H2'' H 1 2.943 0.003 . 1 . . . . . 16 DA H2'' . 50378 1 148 . 1 . 1 16 16 DA H3' H 1 5.164 0.004 . 1 . . . . . 16 DA H3' . 50378 1 149 . 1 . 1 16 16 DA H4' H 1 4.582 0.002 . 1 . . . . . 16 DA H4' . 50378 1 150 . 1 . 1 16 16 DA H5' H 1 4.282 0.006 . 1 . . . . . 16 DA H5' . 50378 1 151 . 1 . 1 16 16 DA H5'' H 1 4.188 0.003 . 1 . . . . . 16 DA H5'' . 50378 1 152 . 1 . 1 16 16 DA H8 H 1 8.511 0.003 . 1 . . . . . 16 DA H8 . 50378 1 153 . 1 . 1 17 17 DG H1 H 1 11.167 0.003 . 1 . . . . . 17 DG H1 . 50378 1 154 . 1 . 1 17 17 DG H1' H 1 6.088 0.001 . 1 . . . . . 17 DG H1' . 50378 1 155 . 1 . 1 17 17 DG H2' H 1 2.838 0.006 . 1 . . . . . 17 DG H2' . 50378 1 156 . 1 . 1 17 17 DG H2'' H 1 2.551 0.004 . 1 . . . . . 17 DG H2'' . 50378 1 157 . 1 . 1 17 17 DG H3' H 1 4.963 0.006 . 1 . . . . . 17 DG H3' . 50378 1 158 . 1 . 1 17 17 DG H4' H 1 4.494 0.003 . 1 . . . . . 17 DG H4' . 50378 1 159 . 1 . 1 17 17 DG H5' H 1 4.304 0.004 . 1 . . . . . 17 DG H5' . 50378 1 160 . 1 . 1 17 17 DG H5'' H 1 4.234 0.002 . 1 . . . . . 17 DG H5'' . 50378 1 161 . 1 . 1 17 17 DG H8 H 1 8.035 0.004 . 1 . . . . . 17 DG H8 . 50378 1 162 . 1 . 1 17 17 DG H21 H 1 9.061 0.000 . 1 . . . . . 17 DG H21 . 50378 1 163 . 1 . 1 17 17 DG H22 H 1 6.093 0.000 . 1 . . . . . 17 DG H22 . 50378 1 164 . 1 . 1 18 18 DG H1 H 1 11.074 0.003 . 1 . . . . . 18 DG H1 . 50378 1 165 . 1 . 1 18 18 DG H1' H 1 6.099 0.001 . 1 . . . . . 18 DG H1' . 50378 1 166 . 1 . 1 18 18 DG H2' H 1 2.823 0.006 . 1 . . . . . 18 DG H2' . 50378 1 167 . 1 . 1 18 18 DG H2'' H 1 2.670 0.003 . 1 . . . . . 18 DG H2'' . 50378 1 168 . 1 . 1 18 18 DG H3' H 1 5.031 0.003 . 1 . . . . . 18 DG H3' . 50378 1 169 . 1 . 1 18 18 DG H4' H 1 4.518 0.003 . 1 . . . . . 18 DG H4' . 50378 1 170 . 1 . 1 18 18 DG H5' H 1 4.207 0.001 . 2 . . . . . 18 DG H5' . 50378 1 171 . 1 . 1 18 18 DG H5'' H 1 4.207 0.001 . 2 . . . . . 18 DG H5'' . 50378 1 172 . 1 . 1 18 18 DG H8 H 1 7.768 0.002 . 1 . . . . . 18 DG H8 . 50378 1 173 . 1 . 1 18 18 DG H21 H 1 9.368 0.007 . 1 . . . . . 18 DG H21 . 50378 1 174 . 1 . 1 18 18 DG H22 H 1 5.986 0.005 . 1 . . . . . 18 DG H22 . 50378 1 175 . 1 . 1 19 19 DG H1 H 1 10.623 0.003 . 1 . . . . . 19 DG H1 . 50378 1 176 . 1 . 1 19 19 DG H1' H 1 6.308 0.002 . 1 . . . . . 19 DG H1' . 50378 1 177 . 1 . 1 19 19 DG H2' H 1 2.704 0.005 . 1 . . . . . 19 DG H2' . 50378 1 178 . 1 . 1 19 19 DG H2'' H 1 2.704 0.005 . 1 . . . . . 19 DG H2'' . 50378 1 179 . 1 . 1 19 19 DG H3' H 1 5.062 0.002 . 1 . . . . . 19 DG H3' . 50378 1 180 . 1 . 1 19 19 DG H4' H 1 4.532 0.004 . 1 . . . . . 19 DG H4' . 50378 1 181 . 1 . 1 19 19 DG H5' H 1 4.240 0.002 . 1 . . . . . 19 DG H5' . 50378 1 182 . 1 . 1 19 19 DG H5'' H 1 4.302 0.000 . 1 . . . . . 19 DG H5'' . 50378 1 183 . 1 . 1 19 19 DG H8 H 1 7.786 0.003 . 1 . . . . . 19 DG H8 . 50378 1 184 . 1 . 1 20 20 DT H1' H 1 6.261 0.002 . 1 . . . . . 20 DT H1' . 50378 1 185 . 1 . 1 20 20 DT H2' H 1 2.342 0.003 . 2 . . . . . 20 DT H2' . 50378 1 186 . 1 . 1 20 20 DT H2'' H 1 2.342 0.003 . 2 . . . . . 20 DT H2'' . 50378 1 187 . 1 . 1 20 20 DT H3' H 1 4.599 0.001 . 1 . . . . . 20 DT H3' . 50378 1 188 . 1 . 1 20 20 DT H4' H 1 4.239 0.000 . 1 . . . . . 20 DT H4' . 50378 1 189 . 1 . 1 20 20 DT H5' H 1 4.185 0.001 . 2 . . . . . 20 DT H5' . 50378 1 190 . 1 . 1 20 20 DT H5'' H 1 4.175 0.002 . 2 . . . . . 20 DT H5'' . 50378 1 191 . 1 . 1 20 20 DT H6 H 1 7.657 0.004 . 1 . . . . . 20 DT H6 . 50378 1 192 . 1 . 1 20 20 DT H71 H 1 1.894 0.002 . 2 . . . . . 20 DT H71 . 50378 1 193 . 1 . 1 20 20 DT H72 H 1 1.894 0.002 . 2 . . . . . 20 DT H72 . 50378 1 194 . 1 . 1 20 20 DT H73 H 1 1.894 0.002 . 2 . . . . . 20 DT H73 . 50378 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50378 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name M2-L1+NDI-5 _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' . . . 50378 2 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 . . 50378 2 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 . 2 . 2 1 1 DT H1' H 1 5.362 0.003 . 1 . . . . . 1 DT H1' . 50378 2 2 . 2 . 2 1 1 DT H2' H 1 1.773 0.005 . 1 . . . . . 1 DT H2' . 50378 2 3 . 2 . 2 1 1 DT H2'' H 1 0.986 0.005 . 1 . . . . . 1 DT H2'' . 50378 2 4 . 2 . 2 1 1 DT H3' H 1 4.174 0.004 . 4 . . . . . 1 DT H3' . 50378 2 5 . 2 . 2 1 1 DT H4' H 1 4.174 0.004 . 4 . . . . . 1 DT H4' . 50378 2 6 . 2 . 2 1 1 DT H6 H 1 6.392 0.003 . 1 . . . . . 1 DT H6 . 50378 2 7 . 2 . 2 1 1 DT H71 H 1 1.269 0.003 . 3 . . . . . 1 DT H71 . 50378 2 8 . 2 . 2 1 1 DT H72 H 1 1.269 0.003 . 3 . . . . . 1 DT H72 . 50378 2 9 . 2 . 2 1 1 DT H73 H 1 1.269 0.003 . 3 . . . . . 1 DT H73 . 50378 2 10 . 2 . 2 2 2 DA H1' H 1 6.464 0.003 . 1 . . . . . 2 DA H1' . 50378 2 11 . 2 . 2 2 2 DA H2 H 1 8.118 0.002 . 1 . . . . . 2 DA H2 . 50378 2 12 . 2 . 2 2 2 DA H2' H 1 2.790 0.004 . 2 . . . . . 2 DA H2' . 50378 2 13 . 2 . 2 2 2 DA H2'' H 1 2.790 0.004 . 2 . . . . . 2 DA H2'' . 50378 2 14 . 2 . 2 2 2 DA H3' H 1 5.042 0.003 . 1 . . . . . 2 DA H3' . 50378 2 15 . 2 . 2 2 2 DA H4' H 1 4.173 0.000 . 1 . . . . . 2 DA H4' . 50378 2 16 . 2 . 2 2 2 DA H5' H 1 4.081 0.004 . 1 . . . . . 2 DA H5' . 50378 2 17 . 2 . 2 2 2 DA H5'' H 1 3.876 0.003 . 1 . . . . . 2 DA H5'' . 50378 2 18 . 2 . 2 2 2 DA H8 H 1 8.361 0.002 . 1 . . . . . 2 DA H8 . 50378 2 19 . 2 . 2 3 3 DG H1 H 1 11.360 0.002 . 1 . . . . . 3 DG H1 . 50378 2 20 . 2 . 2 3 3 DG H1' H 1 6.053 0.005 . 1 . . . . . 3 DG H1' . 50378 2 21 . 2 . 2 3 3 DG H2' H 1 2.772 0.005 . 1 . . . . . 3 DG H2' . 50378 2 22 . 2 . 2 3 3 DG H2'' H 1 2.967 0.003 . 1 . . . . . 3 DG H2'' . 50378 2 23 . 2 . 2 3 3 DG H3' H 1 5.026 0.007 . 1 . . . . . 3 DG H3' . 50378 2 24 . 2 . 2 3 3 DG H4' H 1 4.484 0.001 . 1 . . . . . 3 DG H4' . 50378 2 25 . 2 . 2 3 3 DG H5' H 1 4.184 0.004 . 1 . . . . . 3 DG H5' . 50378 2 26 . 2 . 2 3 3 DG H5'' H 1 3.981 0.002 . 1 . . . . . 3 DG H5'' . 50378 2 27 . 2 . 2 3 3 DG H8 H 1 8.072 0.004 . 1 . . . . . 3 DG H8 . 50378 2 28 . 2 . 2 3 3 DG H21 H 1 9.645 0.000 . 1 . . . . . 3 DG H21 . 50378 2 29 . 2 . 2 3 3 DG H22 H 1 6.068 0.000 . 1 . . . . . 3 DG H22 . 50378 2 30 . 2 . 2 4 4 DG H1 H 1 11.098 0.003 . 1 . . . . . 4 DG H1 . 50378 2 31 . 2 . 2 4 4 DG H1' H 1 6.081 0.005 . 1 . . . . . 4 DG H1' . 50378 2 32 . 2 . 2 4 4 DG H2' H 1 2.873 0.005 . 1 . . . . . 4 DG H2' . 50378 2 33 . 2 . 2 4 4 DG H2'' H 1 2.686 0.005 . 1 . . . . . 4 DG H2'' . 50378 2 34 . 2 . 2 4 4 DG H3' H 1 5.046 0.002 . 1 . . . . . 4 DG H3' . 50378 2 35 . 2 . 2 4 4 DG H4' H 1 4.540 0.003 . 1 . . . . . 4 DG H4' . 50378 2 36 . 2 . 2 4 4 DG H5' H 1 4.321 0.007 . 1 . . . . . 4 DG H5' . 50378 2 37 . 2 . 2 4 4 DG H5'' H 1 4.281 0.002 . 1 . . . . . 4 DG H5'' . 50378 2 38 . 2 . 2 4 4 DG H8 H 1 7.737 0.002 . 1 . . . . . 4 DG H8 . 50378 2 39 . 2 . 2 4 4 DG H21 H 1 9.121 0.002 . 1 . . . . . 4 DG H21 . 50378 2 40 . 2 . 2 4 4 DG H22 H 1 6.065 0.000 . 1 . . . . . 4 DG H22 . 50378 2 41 . 2 . 2 5 5 DG H1 H 1 10.591 0.005 . 1 . . . . . 5 DG H1 . 50378 2 42 . 2 . 2 5 5 DG H1' H 1 6.314 0.001 . 1 . . . . . 5 DG H1' . 50378 2 43 . 2 . 2 5 5 DG H2' H 1 2.722 0.005 . 2 . . . . . 5 DG H2' . 50378 2 44 . 2 . 2 5 5 DG H2'' H 1 2.722 0.005 . 2 . . . . . 5 DG H2'' . 50378 2 45 . 2 . 2 5 5 DG H3' H 1 5.057 0.003 . 1 . . . . . 5 DG H3' . 50378 2 46 . 2 . 2 5 5 DG H4' H 1 4.571 0.003 . 1 . . . . . 5 DG H4' . 50378 2 47 . 2 . 2 5 5 DG H5' H 1 4.299 0.004 . 1 . . . . . 5 DG H5' . 50378 2 48 . 2 . 2 5 5 DG H5'' H 1 3.647 0.000 . 1 . . . . . 5 DG H5'' . 50378 2 49 . 2 . 2 5 5 DG H8 H 1 7.831 0.003 . 1 . . . . . 5 DG H8 . 50378 2 50 . 2 . 2 6 6 3DR H1'1 H 1 4.152 0.002 . 1 . . . . . 6 3DR H1'1 . 50378 2 51 . 2 . 2 6 6 3DR H1'2 H 1 4.033 0.005 . 1 . . . . . 6 3DR H1'2 . 50378 2 52 . 2 . 2 6 6 3DR H2' H 1 2.266 0.003 . 1 . . . . . 6 3DR H2' . 50378 2 53 . 2 . 2 6 6 3DR H2'' H 1 2.235 0.004 . 1 . . . . . 6 3DR H2'' . 50378 2 54 . 2 . 2 6 6 3DR H3' H 1 4.260 0.001 . 1 . . . . . 6 3DR H3' . 50378 2 55 . 2 . 2 6 6 3DR H4'1 H 1 4.695 0.006 . 1 . . . . . 6 3DR H4'1 . 50378 2 56 . 2 . 2 6 6 3DR H5' H 1 4.004 0.003 . 1 . . . . . 6 3DR H5' . 50378 2 57 . 2 . 2 6 6 3DR H5'' H 1 4.053 0.004 . 1 . . . . . 6 3DR H5'' . 50378 2 58 . 2 . 2 7 7 3DR H1'1 H 1 4.215 0.004 . 1 . . . . . 7 3DR H1'1 . 50378 2 59 . 2 . 2 7 7 3DR H1'2 H 1 4.200 0.002 . 1 . . . . . 7 3DR H1'2 . 50378 2 60 . 2 . 2 7 7 3DR H2' H 1 2.257 0.005 . 1 . . . . . 7 3DR H2' . 50378 2 61 . 2 . 2 7 7 3DR H2'' H 1 2.337 0.002 . 1 . . . . . 7 3DR H2'' . 50378 2 62 . 2 . 2 7 7 3DR H3' H 1 4.796 0.001 . 1 . . . . . 7 3DR H3' . 50378 2 63 . 2 . 2 7 7 3DR H4'1 H 1 4.309 0.005 . 1 . . . . . 7 3DR H4'1 . 50378 2 64 . 2 . 2 7 7 3DR H5' H 1 3.937 0.004 . 1 . . . . . 7 3DR H5' . 50378 2 65 . 2 . 2 7 7 3DR H5'' H 1 4.123 0.001 . 1 . . . . . 7 3DR H5'' . 50378 2 66 . 2 . 2 8 8 DG H1 H 1 11.304 0.002 . 1 . . . . . 8 DG H1 . 50378 2 67 . 2 . 2 8 8 DG H1' H 1 6.146 0.002 . 1 . . . . . 8 DG H1' . 50378 2 68 . 2 . 2 8 8 DG H2' H 1 2.557 0.006 . 1 . . . . . 8 DG H2' . 50378 2 69 . 2 . 2 8 8 DG H2'' H 1 2.958 0.003 . 1 . . . . . 8 DG H2'' . 50378 2 70 . 2 . 2 8 8 DG H3' H 1 4.993 0.004 . 1 . . . . . 8 DG H3' . 50378 2 71 . 2 . 2 8 8 DG H4' H 1 4.485 0.003 . 1 . . . . . 8 DG H4' . 50378 2 72 . 2 . 2 8 8 DG H5' H 1 4.295 0.001 . 1 . . . . . 8 DG H5' . 50378 2 73 . 2 . 2 8 8 DG H5'' H 1 4.162 0.006 . 1 . . . . . 8 DG H5'' . 50378 2 74 . 2 . 2 8 8 DG H8 H 1 8.026 0.004 . 1 . . . . . 8 DG H8 . 50378 2 75 . 2 . 2 9 9 DG H1 H 1 10.999 0.004 . 1 . . . . . 9 DG H1 . 50378 2 76 . 2 . 2 9 9 DG H1' H 1 6.144 0.004 . 1 . . . . . 9 DG H1' . 50378 2 77 . 2 . 2 9 9 DG H2' H 1 2.622 0.003 . 1 . . . . . 9 DG H2' . 50378 2 78 . 2 . 2 9 9 DG H2'' H 1 2.896 0.003 . 1 . . . . . 9 DG H2'' . 50378 2 79 . 2 . 2 9 9 DG H3' H 1 5.035 0.006 . 1 . . . . . 9 DG H3' . 50378 2 80 . 2 . 2 9 9 DG H4' H 1 4.540 0.005 . 1 . . . . . 9 DG H4' . 50378 2 81 . 2 . 2 9 9 DG H5' H 1 4.290 0.003 . 2 . . . . . 9 DG H5' . 50378 2 82 . 2 . 2 9 9 DG H5'' H 1 4.290 0.003 . 2 . . . . . 9 DG H5'' . 50378 2 83 . 2 . 2 9 9 DG H8 H 1 7.731 0.002 . 1 . . . . . 9 DG H8 . 50378 2 84 . 2 . 2 9 9 DG H21 H 1 9.076 0.006 . 1 . . . . . 9 DG H21 . 50378 2 85 . 2 . 2 9 9 DG H22 H 1 6.541 0.004 . 1 . . . . . 9 DG H22 . 50378 2 86 . 2 . 2 10 10 DG H1 H 1 10.608 0.002 . 1 . . . . . 10 DG H1 . 50378 2 87 . 2 . 2 10 10 DG H1' H 1 6.420 0.005 . 1 . . . . . 10 DG H1' . 50378 2 88 . 2 . 2 10 10 DG H2' H 1 2.789 0.004 . 1 . . . . . 10 DG H2' . 50378 2 89 . 2 . 2 10 10 DG H2'' H 1 2.629 0.004 . 1 . . . . . 10 DG H2'' . 50378 2 90 . 2 . 2 10 10 DG H3' H 1 5.138 0.002 . 1 . . . . . 10 DG H3' . 50378 2 91 . 2 . 2 10 10 DG H4' H 1 4.598 0.004 . 1 . . . . . 10 DG H4' . 50378 2 92 . 2 . 2 10 10 DG H5' H 1 4.346 0.005 . 1 . . . . . 10 DG H5' . 50378 2 93 . 2 . 2 10 10 DG H5'' H 1 4.284 0.003 . 1 . . . . . 10 DG H5'' . 50378 2 94 . 2 . 2 10 10 DG H8 H 1 7.804 0.004 . 1 . . . . . 10 DG H8 . 50378 2 95 . 2 . 2 11 11 DC H1' H 1 6.466 0.003 . 1 . . . . . 11 DC H1' . 50378 2 96 . 2 . 2 11 11 DC H2' H 1 2.414 0.001 . 1 . . . . . 11 DC H2' . 50378 2 97 . 2 . 2 11 11 DC H2'' H 1 2.734 0.002 . 1 . . . . . 11 DC H2'' . 50378 2 98 . 2 . 2 11 11 DC H3' H 1 5.058 0.004 . 1 . . . . . 11 DC H3' . 50378 2 99 . 2 . 2 11 11 DC H4' H 1 4.567 0.003 . 1 . . . . . 11 DC H4' . 50378 2 100 . 2 . 2 11 11 DC H5 H 1 6.165 0.003 . 1 . . . . . 11 DC H5 . 50378 2 101 . 2 . 2 11 11 DC H5' H 1 4.366 0.006 . 1 . . . . . 11 DC H5' . 50378 2 102 . 2 . 2 11 11 DC H5'' H 1 4.274 0.002 . 1 . . . . . 11 DC H5'' . 50378 2 103 . 2 . 2 11 11 DC H6 H 1 7.986 0.002 . 1 . . . . . 11 DC H6 . 50378 2 104 . 2 . 2 12 12 DG H1 H 1 11.080 0.001 . 1 . . . . . 12 DG H1 . 50378 2 105 . 2 . 2 12 12 DG H1' H 1 6.167 0.003 . 1 . . . . . 12 DG H1' . 50378 2 106 . 2 . 2 12 12 DG H2' H 1 2.423 0.002 . 1 . . . . . 12 DG H2' . 50378 2 107 . 2 . 2 12 12 DG H2'' H 1 2.899 0.003 . 1 . . . . . 12 DG H2'' . 50378 2 108 . 2 . 2 12 12 DG H3' H 1 5.139 0.002 . 1 . . . . . 12 DG H3' . 50378 2 109 . 2 . 2 12 12 DG H4' H 1 4.503 0.002 . 1 . . . . . 12 DG H4' . 50378 2 110 . 2 . 2 12 12 DG H5' H 1 4.238 0.002 . 1 . . . . . 12 DG H5' . 50378 2 111 . 2 . 2 12 12 DG H5'' H 1 4.359 0.003 . 1 . . . . . 12 DG H5'' . 50378 2 112 . 2 . 2 12 12 DG H8 H 1 7.983 0.002 . 1 . . . . . 12 DG H8 . 50378 2 113 . 2 . 2 13 13 DG H1 H 1 11.091 0.001 . 1 . . . . . 13 DG H1 . 50378 2 114 . 2 . 2 13 13 DG H1' H 1 6.056 0.005 . 1 . . . . . 13 DG H1' . 50378 2 115 . 2 . 2 13 13 DG H2' H 1 2.612 0.003 . 1 . . . . . 13 DG H2' . 50378 2 116 . 2 . 2 13 13 DG H2'' H 1 2.799 0.003 . 1 . . . . . 13 DG H2'' . 50378 2 117 . 2 . 2 13 13 DG H3' H 1 5.044 0.004 . 1 . . . . . 13 DG H3' . 50378 2 118 . 2 . 2 13 13 DG H4' H 1 4.378 0.002 . 1 . . . . . 13 DG H4' . 50378 2 119 . 2 . 2 13 13 DG H5' H 1 4.252 0.002 . 1 . . . . . 13 DG H5' . 50378 2 120 . 2 . 2 13 13 DG H5'' H 1 4.208 0.001 . 1 . . . . . 13 DG H5'' . 50378 2 121 . 2 . 2 13 13 DG H8 H 1 7.768 0.004 . 1 . . . . . 13 DG H8 . 50378 2 122 . 2 . 2 13 13 DG H21 H 1 9.198 0.002 . 1 . . . . . 13 DG H21 . 50378 2 123 . 2 . 2 13 13 DG H22 H 1 6.215 0.000 . 1 . . . . . 13 DG H22 . 50378 2 124 . 2 . 2 14 14 DG H1 H 1 10.636 0.003 . 1 . . . . . 14 DG H1 . 50378 2 125 . 2 . 2 14 14 DG H1' H 1 6.360 0.005 . 1 . . . . . 14 DG H1' . 50378 2 126 . 2 . 2 14 14 DG H2' H 1 2.739 0.003 . 1 . . . . . 14 DG H2' . 50378 2 127 . 2 . 2 14 14 DG H2'' H 1 2.581 0.005 . 1 . . . . . 14 DG H2'' . 50378 2 128 . 2 . 2 14 14 DG H3' H 1 5.004 0.003 . 1 . . . . . 14 DG H3' . 50378 2 129 . 2 . 2 14 14 DG H4' H 1 4.469 0.004 . 1 . . . . . 14 DG H4' . 50378 2 130 . 2 . 2 14 14 DG H5' H 1 4.247 0.002 . 1 . . . . . 14 DG H5' . 50378 2 131 . 2 . 2 14 14 DG H5'' H 1 3.699 0.005 . 1 . . . . . 14 DG H5'' . 50378 2 132 . 2 . 2 14 14 DG H8 H 1 7.827 0.005 . 1 . . . . . 14 DG H8 . 50378 2 133 . 2 . 2 15 15 DC H1' H 1 6.204 0.002 . 1 . . . . . 15 DC H1' . 50378 2 134 . 2 . 2 15 15 DC H2' H 1 2.130 0.003 . 1 . . . . . 15 DC H2' . 50378 2 135 . 2 . 2 15 15 DC H2'' H 1 2.496 0.004 . 1 . . . . . 15 DC H2'' . 50378 2 136 . 2 . 2 15 15 DC H3' H 1 5.046 0.002 . 1 . . . . . 15 DC H3' . 50378 2 137 . 2 . 2 15 15 DC H4' H 1 4.682 0.002 . 1 . . . . . 15 DC H4' . 50378 2 138 . 2 . 2 15 15 DC H5 H 1 6.089 0.001 . 1 . . . . . 15 DC H5 . 50378 2 139 . 2 . 2 15 15 DC H5' H 1 3.711 0.005 . 1 . . . . . 15 DC H5' . 50378 2 140 . 2 . 2 15 15 DC H5'' H 1 3.871 0.003 . 1 . . . . . 15 DC H5'' . 50378 2 141 . 2 . 2 15 15 DC H6 H 1 7.782 0.003 . 1 . . . . . 15 DC H6 . 50378 2 142 . 2 . 2 16 16 DA H1' H 1 6.658 0.004 . 1 . . . . . 16 DA H1' . 50378 2 143 . 2 . 2 16 16 DA H2 H 1 8.358 0.002 . 1 . . . . . 16 DA H2 . 50378 2 144 . 2 . 2 16 16 DA H2' H 1 3.083 0.006 . 1 . . . . . 16 DA H2' . 50378 2 145 . 2 . 2 16 16 DA H2'' H 1 2.943 0.003 . 1 . . . . . 16 DA H2'' . 50378 2 146 . 2 . 2 16 16 DA H3' H 1 5.163 0.006 . 1 . . . . . 16 DA H3' . 50378 2 147 . 2 . 2 16 16 DA H4' H 1 4.576 0.001 . 1 . . . . . 16 DA H4' . 50378 2 148 . 2 . 2 16 16 DA H5' H 1 4.272 0.004 . 1 . . . . . 16 DA H5' . 50378 2 149 . 2 . 2 16 16 DA H5'' H 1 4.181 0.002 . 1 . . . . . 16 DA H5'' . 50378 2 150 . 2 . 2 16 16 DA H8 H 1 8.524 0.003 . 1 . . . . . 16 DA H8 . 50378 2 151 . 2 . 2 17 17 DG H1 H 1 11.104 0.005 . 1 . . . . . 17 DG H1 . 50378 2 152 . 2 . 2 17 17 DG H1' H 1 6.098 0.004 . 1 . . . . . 17 DG H1' . 50378 2 153 . 2 . 2 17 17 DG H2' H 1 2.825 0.002 . 1 . . . . . 17 DG H2' . 50378 2 154 . 2 . 2 17 17 DG H2'' H 1 2.541 0.003 . 1 . . . . . 17 DG H2'' . 50378 2 155 . 2 . 2 17 17 DG H3' H 1 4.951 0.004 . 1 . . . . . 17 DG H3' . 50378 2 156 . 2 . 2 17 17 DG H4' H 1 4.489 0.001 . 1 . . . . . 17 DG H4' . 50378 2 157 . 2 . 2 17 17 DG H5' H 1 4.292 0.003 . 1 . . . . . 17 DG H5' . 50378 2 158 . 2 . 2 17 17 DG H5'' H 1 4.216 0.004 . 1 . . . . . 17 DG H5'' . 50378 2 159 . 2 . 2 17 17 DG H8 H 1 8.028 0.001 . 1 . . . . . 17 DG H8 . 50378 2 160 . 2 . 2 18 18 DG H1 H 1 11.075 0.003 . 1 . . . . . 18 DG H1 . 50378 2 161 . 2 . 2 18 18 DG H1' H 1 6.094 0.004 . 1 . . . . . 18 DG H1' . 50378 2 162 . 2 . 2 18 18 DG H2' H 1 2.662 0.001 . 1 . . . . . 18 DG H2' . 50378 2 163 . 2 . 2 18 18 DG H2'' H 1 2.809 0.003 . 1 . . . . . 18 DG H2'' . 50378 2 164 . 2 . 2 18 18 DG H3' H 1 5.022 0.003 . 1 . . . . . 18 DG H3' . 50378 2 165 . 2 . 2 18 18 DG H4' H 1 4.507 0.005 . 1 . . . . . 18 DG H4' . 50378 2 166 . 2 . 2 18 18 DG H5' H 1 4.212 0.002 . 1 . . . . . 18 DG H5' . 50378 2 167 . 2 . 2 18 18 DG H5'' H 1 4.181 0.001 . 1 . . . . . 18 DG H5'' . 50378 2 168 . 2 . 2 18 18 DG H8 H 1 7.752 0.001 . 1 . . . . . 18 DG H8 . 50378 2 169 . 2 . 2 18 18 DG H21 H 1 9.322 0.005 . 1 . . . . . 18 DG H21 . 50378 2 170 . 2 . 2 18 18 DG H22 H 1 5.928 0.045 . 1 . . . . . 18 DG H22 . 50378 2 171 . 2 . 2 19 19 DG H1 H 1 10.615 0.002 . 1 . . . . . 19 DG H1 . 50378 2 172 . 2 . 2 19 19 DG H1' H 1 6.312 0.002 . 1 . . . . . 19 DG H1' . 50378 2 173 . 2 . 2 19 19 DG H2' H 1 2.705 0.002 . 2 . . . . . 19 DG H2' . 50378 2 174 . 2 . 2 19 19 DG H2'' H 1 2.705 0.002 . 2 . . . . . 19 DG H2'' . 50378 2 175 . 2 . 2 19 19 DG H3' H 1 5.053 0.002 . 1 . . . . . 19 DG H3' . 50378 2 176 . 2 . 2 19 19 DG H4' H 1 4.528 0.005 . 1 . . . . . 19 DG H4' . 50378 2 177 . 2 . 2 19 19 DG H5' H 1 4.294 0.001 . 1 . . . . . 19 DG H5' . 50378 2 178 . 2 . 2 19 19 DG H5'' H 1 4.237 0.003 . 1 . . . . . 19 DG H5'' . 50378 2 179 . 2 . 2 19 19 DG H8 H 1 7.782 0.003 . 1 . . . . . 19 DG H8 . 50378 2 180 . 2 . 2 20 20 DT H1' H 1 6.252 0.002 . 1 . . . . . 20 DT H1' . 50378 2 181 . 2 . 2 20 20 DT H2' H 1 2.327 0.002 . 2 . . . . . 20 DT H2' . 50378 2 182 . 2 . 2 20 20 DT H2'' H 1 2.327 0.002 . 2 . . . . . 20 DT H2'' . 50378 2 183 . 2 . 2 20 20 DT H3' H 1 4.591 0.005 . 1 . . . . . 20 DT H3' . 50378 2 184 . 2 . 2 20 20 DT H4' H 1 4.232 0.004 . 1 . . . . . 20 DT H4' . 50378 2 185 . 2 . 2 20 20 DT H5' H 1 4.176 0.002 . 1 . . . . . 20 DT H5' . 50378 2 186 . 2 . 2 20 20 DT H5'' H 1 4.147 0.003 . 1 . . . . . 20 DT H5'' . 50378 2 187 . 2 . 2 20 20 DT H6 H 1 7.646 0.004 . 1 . . . . . 20 DT H6 . 50378 2 188 . 2 . 2 20 20 DT H71 H 1 1.883 0.002 . 2 . . . . . 20 DT H71 . 50378 2 189 . 2 . 2 20 20 DT H72 H 1 1.883 0.002 . 2 . . . . . 20 DT H72 . 50378 2 190 . 2 . 2 20 20 DT H73 H 1 1.883 0.002 . 2 . . . . . 20 DT H73 . 50378 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50378 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name M2-L3+NDI-5 _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' . . . 50378 3 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 . . 50378 3 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 . 3 . 3 1 1 DT H1' H 1 5.410 0.003 . 1 . . . . . 1 DT H1' . 50378 3 2 . 3 . 3 1 1 DT H2' H 1 1.822 0.007 . 1 . . . . . 1 DT H2' . 50378 3 3 . 3 . 3 1 1 DT H2'' H 1 1.089 0.003 . 1 . . . . . 1 DT H2'' . 50378 3 4 . 3 . 3 1 1 DT H3' H 1 4.228 0.005 . 4 . . . . . 1 DT H3' . 50378 3 5 . 3 . 3 1 1 DT H4' H 1 4.228 0.005 . 4 . . . . . 1 DT H4' . 50378 3 6 . 3 . 3 1 1 DT H6 H 1 6.494 0.004 . 1 . . . . . 1 DT H6 . 50378 3 7 . 3 . 3 1 1 DT H71 H 1 1.301 0.007 . 2 . . . . . 1 DT H71 . 50378 3 8 . 3 . 3 1 1 DT H72 H 1 1.301 0.007 . 2 . . . . . 1 DT H72 . 50378 3 9 . 3 . 3 1 1 DT H73 H 1 1.301 0.007 . 2 . . . . . 1 DT H73 . 50378 3 10 . 3 . 3 2 2 DA H1' H 1 6.456 0.005 . 1 . . . . . 2 DA H1' . 50378 3 11 . 3 . 3 2 2 DA H2 H 1 8.099 0.001 . 1 . . . . . 2 DA H2 . 50378 3 12 . 3 . 3 2 2 DA H2' H 1 2.791 0.005 . 2 . . . . . 2 DA H2' . 50378 3 13 . 3 . 3 2 2 DA H2'' H 1 2.791 0.005 . 2 . . . . . 2 DA H2'' . 50378 3 14 . 3 . 3 2 2 DA H3' H 1 5.040 0.002 . 1 . . . . . 2 DA H3' . 50378 3 15 . 3 . 3 2 2 DA H4' H 1 4.213 0.010 . 1 . . . . . 2 DA H4' . 50378 3 16 . 3 . 3 2 2 DA H5' H 1 4.078 0.013 . 1 . . . . . 2 DA H5' . 50378 3 17 . 3 . 3 2 2 DA H5'' H 1 3.908 0.003 . 1 . . . . . 2 DA H5'' . 50378 3 18 . 3 . 3 2 2 DA H8 H 1 8.368 0.002 . 1 . . . . . 2 DA H8 . 50378 3 19 . 3 . 3 3 3 DG H1 H 1 11.352 0.002 . 1 . . . . . 3 DG H1 . 50378 3 20 . 3 . 3 3 3 DG H1' H 1 6.088 0.003 . 1 . . . . . 3 DG H1' . 50378 3 21 . 3 . 3 3 3 DG H2' H 1 2.787 0.004 . 1 . . . . . 3 DG H2' . 50378 3 22 . 3 . 3 3 3 DG H2'' H 1 2.980 0.005 . 1 . . . . . 3 DG H2'' . 50378 3 23 . 3 . 3 3 3 DG H3' H 1 5.029 0.002 . 1 . . . . . 3 DG H3' . 50378 3 24 . 3 . 3 3 3 DG H4' H 1 4.523 0.002 . 1 . . . . . 3 DG H4' . 50378 3 25 . 3 . 3 3 3 DG H5' H 1 4.202 0.003 . 1 . . . . . 3 DG H5' . 50378 3 26 . 3 . 3 3 3 DG H5'' H 1 4.040 0.004 . 1 . . . . . 3 DG H5'' . 50378 3 27 . 3 . 3 3 3 DG H8 H 1 8.091 0.003 . 1 . . . . . 3 DG H8 . 50378 3 28 . 3 . 3 3 3 DG H21 H 1 9.550 0.012 . 1 . . . . . 3 DG H21 . 50378 3 29 . 3 . 3 4 4 DG H1 H 1 11.150 0.003 . 1 . . . . . 4 DG H1 . 50378 3 30 . 3 . 3 4 4 DG H1' H 1 6.026 0.003 . 1 . . . . . 4 DG H1' . 50378 3 31 . 3 . 3 4 4 DG H2' H 1 2.633 0.002 . 1 . . . . . 4 DG H2' . 50378 3 32 . 3 . 3 4 4 DG H2'' H 1 2.781 0.004 . 1 . . . . . 4 DG H2'' . 50378 3 33 . 3 . 3 4 4 DG H3' H 1 4.986 0.005 . 1 . . . . . 4 DG H3' . 50378 3 34 . 3 . 3 4 4 DG H4' H 1 4.432 0.003 . 1 . . . . . 4 DG H4' . 50378 3 35 . 3 . 3 4 4 DG H5' H 1 4.296 0.004 . 1 . . . . . 4 DG H5' . 50378 3 36 . 3 . 3 4 4 DG H5'' H 1 4.210 0.000 . 1 . . . . . 4 DG H5'' . 50378 3 37 . 3 . 3 4 4 DG H8 H 1 7.713 0.003 . 1 . . . . . 4 DG H8 . 50378 3 38 . 3 . 3 4 4 DG H21 H 1 9.146 0.003 . 1 . . . . . 4 DG H21 . 50378 3 39 . 3 . 3 4 4 DG H22 H 1 6.532 0.004 . 1 . . . . . 4 DG H22 . 50378 3 40 . 3 . 3 5 5 DG H1 H 1 10.635 0.002 . 1 . . . . . 5 DG H1 . 50378 3 41 . 3 . 3 5 5 DG H1' H 1 6.255 0.001 . 1 . . . . . 5 DG H1' . 50378 3 42 . 3 . 3 5 5 DG H2' H 1 2.655 0.006 . 1 . . . . . 5 DG H2' . 50378 3 43 . 3 . 3 5 5 DG H2'' H 1 2.611 0.005 . 1 . . . . . 5 DG H2'' . 50378 3 44 . 3 . 3 5 5 DG H3' H 1 5.015 0.002 . 1 . . . . . 5 DG H3' . 50378 3 45 . 3 . 3 5 5 DG H4' H 1 4.251 0.002 . 1 . . . . . 5 DG H4' . 50378 3 46 . 3 . 3 5 5 DG H5' H 1 4.051 0.004 . 1 . . . . . 5 DG H5' . 50378 3 47 . 3 . 3 5 5 DG H5'' H 1 3.717 0.004 . 1 . . . . . 5 DG H5'' . 50378 3 48 . 3 . 3 5 5 DG H8 H 1 7.762 0.003 . 1 . . . . . 5 DG H8 . 50378 3 49 . 3 . 3 6 6 DA H1' H 1 6.519 0.003 . 1 . . . . . 6 DA H1' . 50378 3 50 . 3 . 3 6 6 DA H2 H 1 8.326 0.001 . 1 . . . . . 6 DA H2 . 50378 3 51 . 3 . 3 6 6 DA H2' H 1 2.996 0.003 . 1 . . . . . 6 DA H2' . 50378 3 52 . 3 . 3 6 6 DA H2'' H 1 2.899 0.005 . 1 . . . . . 6 DA H2'' . 50378 3 53 . 3 . 3 6 6 DA H3' H 1 5.032 0.003 . 1 . . . . . 6 DA H3' . 50378 3 54 . 3 . 3 6 6 DA H4' H 1 4.509 0.003 . 1 . . . . . 6 DA H4' . 50378 3 55 . 3 . 3 6 6 DA H5' H 1 4.253 0.005 . 1 . . . . . 6 DA H5' . 50378 3 56 . 3 . 3 6 6 DA H5'' H 1 4.163 0.005 . 1 . . . . . 6 DA H5'' . 50378 3 57 . 3 . 3 6 6 DA H8 H 1 8.539 0.002 . 1 . . . . . 6 DA H8 . 50378 3 58 . 3 . 3 7 7 DC H1' H 1 6.372 0.003 . 1 . . . . . 7 DC H1' . 50378 3 59 . 3 . 3 7 7 DC H2' H 1 2.424 0.001 . 1 . . . . . 7 DC H2' . 50378 3 60 . 3 . 3 7 7 DC H2'' H 1 2.683 0.002 . 1 . . . . . 7 DC H2'' . 50378 3 61 . 3 . 3 7 7 DC H3' H 1 4.955 0.002 . 1 . . . . . 7 DC H3' . 50378 3 62 . 3 . 3 7 7 DC H4' H 1 4.460 0.003 . 1 . . . . . 7 DC H4' . 50378 3 63 . 3 . 3 7 7 DC H5 H 1 6.066 0.002 . 1 . . . . . 7 DC H5 . 50378 3 64 . 3 . 3 7 7 DC H5' H 1 4.274 0.004 . 1 . . . . . 7 DC H5' . 50378 3 65 . 3 . 3 7 7 DC H5'' H 1 4.300 0.001 . 1 . . . . . 7 DC H5'' . 50378 3 66 . 3 . 3 7 7 DC H6 H 1 7.921 0.002 . 1 . . . . . 7 DC H6 . 50378 3 67 . 3 . 3 8 8 DG H1 H 1 11.272 0.000 . 1 . . . . . 8 DG H1 . 50378 3 68 . 3 . 3 8 8 DG H1' H 1 6.114 0.002 . 1 . . . . . 8 DG H1' . 50378 3 69 . 3 . 3 8 8 DG H2' H 1 2.448 0.003 . 1 . . . . . 8 DG H2' . 50378 3 70 . 3 . 3 8 8 DG H2'' H 1 2.959 0.005 . 1 . . . . . 8 DG H2'' . 50378 3 71 . 3 . 3 8 8 DG H3' H 1 4.837 0.003 . 1 . . . . . 8 DG H3' . 50378 3 72 . 3 . 3 8 8 DG H4' H 1 4.440 0.002 . 1 . . . . . 8 DG H4' . 50378 3 73 . 3 . 3 8 8 DG H5' H 1 3.775 0.002 . 1 . . . . . 8 DG H5' . 50378 3 74 . 3 . 3 8 8 DG H5'' H 1 4.075 0.002 . 1 . . . . . 8 DG H5'' . 50378 3 75 . 3 . 3 8 8 DG H8 H 1 7.907 0.005 . 1 . . . . . 8 DG H8 . 50378 3 76 . 3 . 3 8 8 DG H21 H 1 9.379 0.000 . 1 . . . . . 8 DG H21 . 50378 3 77 . 3 . 3 9 9 DG H1 H 1 10.999 0.003 . 1 . . . . . 9 DG H1 . 50378 3 78 . 3 . 3 9 9 DG H1' H 1 6.158 0.004 . 1 . . . . . 9 DG H1' . 50378 3 79 . 3 . 3 9 9 DG H2' H 1 2.677 0.003 . 1 . . . . . 9 DG H2' . 50378 3 80 . 3 . 3 9 9 DG H2'' H 1 2.913 0.003 . 1 . . . . . 9 DG H2'' . 50378 3 81 . 3 . 3 9 9 DG H3' H 1 5.049 0.003 . 1 . . . . . 9 DG H3' . 50378 3 82 . 3 . 3 9 9 DG H4' H 1 4.550 0.003 . 1 . . . . . 9 DG H4' . 50378 3 83 . 3 . 3 9 9 DG H5' H 1 4.287 0.004 . 2 . . . . . 9 DG H5' . 50378 3 84 . 3 . 3 9 9 DG H5'' H 1 4.287 0.004 . 2 . . . . . 9 DG H5'' . 50378 3 85 . 3 . 3 9 9 DG H8 H 1 7.803 0.003 . 1 . . . . . 9 DG H8 . 50378 3 86 . 3 . 3 9 9 DG H21 H 1 9.120 0.005 . 1 . . . . . 9 DG H21 . 50378 3 87 . 3 . 3 9 9 DG H22 H 1 6.536 0.002 . 1 . . . . . 9 DG H22 . 50378 3 88 . 3 . 3 10 10 DG H1 H 1 10.614 0.002 . 1 . . . . . 10 DG H1 . 50378 3 89 . 3 . 3 10 10 DG H1' H 1 6.428 0.005 . 1 . . . . . 10 DG H1' . 50378 3 90 . 3 . 3 10 10 DG H2' H 1 2.803 0.001 . 1 . . . . . 10 DG H2' . 50378 3 91 . 3 . 3 10 10 DG H2'' H 1 2.645 0.003 . 1 . . . . . 10 DG H2'' . 50378 3 92 . 3 . 3 10 10 DG H3' H 1 5.152 0.002 . 1 . . . . . 10 DG H3' . 50378 3 93 . 3 . 3 10 10 DG H4' H 1 4.609 0.005 . 1 . . . . . 10 DG H4' . 50378 3 94 . 3 . 3 10 10 DG H5' H 1 4.318 0.005 . 1 . . . . . 10 DG H5' . 50378 3 95 . 3 . 3 10 10 DG H5'' H 1 4.362 0.005 . 1 . . . . . 10 DG H5'' . 50378 3 96 . 3 . 3 10 10 DG H8 H 1 7.818 0.005 . 1 . . . . . 10 DG H8 . 50378 3 97 . 3 . 3 11 11 DC H1' H 1 6.476 0.004 . 1 . . . . . 11 DC H1' . 50378 3 98 . 3 . 3 11 11 DC H2' H 1 2.427 0.002 . 1 . . . . . 11 DC H2' . 50378 3 99 . 3 . 3 11 11 DC H2'' H 1 2.748 0.003 . 1 . . . . . 11 DC H2'' . 50378 3 100 . 3 . 3 11 11 DC H3' H 1 5.069 0.003 . 1 . . . . . 11 DC H3' . 50378 3 101 . 3 . 3 11 11 DC H4' H 1 4.580 0.004 . 1 . . . . . 11 DC H4' . 50378 3 102 . 3 . 3 11 11 DC H5 H 1 6.177 0.003 . 1 . . . . . 11 DC H5 . 50378 3 103 . 3 . 3 11 11 DC H5' H 1 4.379 0.003 . 1 . . . . . 11 DC H5' . 50378 3 104 . 3 . 3 11 11 DC H5'' H 1 4.297 0.005 . 1 . . . . . 11 DC H5'' . 50378 3 105 . 3 . 3 11 11 DC H6 H 1 8.000 0.002 . 1 . . . . . 11 DC H6 . 50378 3 106 . 3 . 3 12 12 DG H1 H 1 11.089 0.002 . 1 . . . . . 12 DG H1 . 50378 3 107 . 3 . 3 12 12 DG H1' H 1 6.170 0.004 . 1 . . . . . 12 DG H1' . 50378 3 108 . 3 . 3 12 12 DG H2' H 1 2.434 0.002 . 1 . . . . . 12 DG H2' . 50378 3 109 . 3 . 3 12 12 DG H2'' H 1 2.906 0.005 . 1 . . . . . 12 DG H2'' . 50378 3 110 . 3 . 3 12 12 DG H3' H 1 5.149 0.002 . 1 . . . . . 12 DG H3' . 50378 3 111 . 3 . 3 12 12 DG H4' H 1 4.513 0.006 . 1 . . . . . 12 DG H4' . 50378 3 112 . 3 . 3 12 12 DG H5' H 1 4.259 0.004 . 1 . . . . . 12 DG H5' . 50378 3 113 . 3 . 3 12 12 DG H5'' H 1 4.361 0.005 . 1 . . . . . 12 DG H5'' . 50378 3 114 . 3 . 3 12 12 DG H8 H 1 7.981 0.005 . 1 . . . . . 12 DG H8 . 50378 3 115 . 3 . 3 12 12 DG H21 H 1 9.113 0.000 . 1 . . . . . 12 DG H21 . 50378 3 116 . 3 . 3 13 13 DG H1 H 1 11.065 0.001 . 1 . . . . . 13 DG H1 . 50378 3 117 . 3 . 3 13 13 DG H1' H 1 6.070 0.004 . 1 . . . . . 13 DG H1' . 50378 3 118 . 3 . 3 13 13 DG H2' H 1 2.663 0.003 . 1 . . . . . 13 DG H2' . 50378 3 119 . 3 . 3 13 13 DG H2'' H 1 2.847 0.005 . 1 . . . . . 13 DG H2'' . 50378 3 120 . 3 . 3 13 13 DG H3' H 1 5.092 0.004 . 1 . . . . . 13 DG H3' . 50378 3 121 . 3 . 3 13 13 DG H4' H 1 4.543 0.004 . 1 . . . . . 13 DG H4' . 50378 3 122 . 3 . 3 13 13 DG H5' H 1 4.320 0.004 . 1 . . . . . 13 DG H5' . 50378 3 123 . 3 . 3 13 13 DG H5'' H 1 4.254 0.005 . 1 . . . . . 13 DG H5'' . 50378 3 124 . 3 . 3 13 13 DG H8 H 1 7.805 0.005 . 1 . . . . . 13 DG H8 . 50378 3 125 . 3 . 3 13 13 DG H21 H 1 9.143 0.000 . 1 . . . . . 13 DG H21 . 50378 3 126 . 3 . 3 13 13 DG H22 H 1 6.058 0.000 . 1 . . . . . 13 DG H22 . 50378 3 127 . 3 . 3 14 14 DG H1 H 1 10.593 0.003 . 1 . . . . . 14 DG H1 . 50378 3 128 . 3 . 3 14 14 DG H1' H 1 6.351 0.004 . 1 . . . . . 14 DG H1' . 50378 3 129 . 3 . 3 14 14 DG H2' H 1 2.729 0.005 . 1 . . . . . 14 DG H2' . 50378 3 130 . 3 . 3 14 14 DG H2'' H 1 2.640 0.003 . 1 . . . . . 14 DG H2'' . 50378 3 131 . 3 . 3 14 14 DG H3' H 1 5.070 0.003 . 1 . . . . . 14 DG H3' . 50378 3 132 . 3 . 3 14 14 DG H4' H 1 4.579 0.003 . 1 . . . . . 14 DG H4' . 50378 3 133 . 3 . 3 14 14 DG H5' H 1 4.299 0.003 . 2 . . . . . 14 DG H5' . 50378 3 134 . 3 . 3 14 14 DG H5'' H 1 4.299 0.003 . 2 . . . . . 14 DG H5'' . 50378 3 135 . 3 . 3 14 14 DG H8 H 1 7.830 0.003 . 1 . . . . . 14 DG H8 . 50378 3 136 . 3 . 3 15 15 3DR H1'1 H 1 4.161 0.004 . 1 . . . . . 15 3DR H1'1 . 50378 3 137 . 3 . 3 15 15 3DR H1'2 H 1 4.046 0.002 . 1 . . . . . 15 3DR H1'2 . 50378 3 138 . 3 . 3 15 15 3DR H2' H 1 2.279 0.005 . 1 . . . . . 15 3DR H2' . 50378 3 139 . 3 . 3 15 15 3DR H2'' H 1 2.238 0.002 . 1 . . . . . 15 3DR H2'' . 50378 3 140 . 3 . 3 15 15 3DR H3' H 1 4.270 0.002 . 1 . . . . . 15 3DR H3' . 50378 3 141 . 3 . 3 15 15 3DR H4'1 H 1 4.708 0.001 . 1 . . . . . 15 3DR H4'1 . 50378 3 142 . 3 . 3 15 15 3DR H5' H 1 4.007 0.004 . 1 . . . . . 15 3DR H5' . 50378 3 143 . 3 . 3 15 15 3DR H5'' H 1 4.059 0.005 . 1 . . . . . 15 3DR H5'' . 50378 3 144 . 3 . 3 16 16 3DR H1'1 H 1 4.218 0.000 . 1 . . . . . 16 3DR H1'1 . 50378 3 145 . 3 . 3 16 16 3DR H1'2 H 1 4.183 0.003 . 1 . . . . . 16 3DR H1'2 . 50378 3 146 . 3 . 3 16 16 3DR H2' H 1 2.354 0.003 . 1 . . . . . 16 3DR H2' . 50378 3 147 . 3 . 3 16 16 3DR H2'' H 1 2.275 0.003 . 1 . . . . . 16 3DR H2'' . 50378 3 148 . 3 . 3 16 16 3DR H3' H 1 4.807 0.001 . 1 . . . . . 16 3DR H3' . 50378 3 149 . 3 . 3 16 16 3DR H4'1 H 1 4.040 0.000 . 1 . . . . . 16 3DR H4'1 . 50378 3 150 . 3 . 3 16 16 3DR H5' H 1 3.941 0.003 . 1 . . . . . 16 3DR H5' . 50378 3 151 . 3 . 3 16 16 3DR H5'' H 1 4.120 0.000 . 1 . . . . . 16 3DR H5'' . 50378 3 152 . 3 . 3 17 17 DG H1 H 1 11.170 0.004 . 1 . . . . . 17 DG H1 . 50378 3 153 . 3 . 3 17 17 DG H1' H 1 6.094 0.002 . 1 . . . . . 17 DG H1' . 50378 3 154 . 3 . 3 17 17 DG H2' H 1 2.556 0.002 . 1 . . . . . 17 DG H2' . 50378 3 155 . 3 . 3 17 17 DG H2'' H 1 2.871 0.005 . 1 . . . . . 17 DG H2'' . 50378 3 156 . 3 . 3 17 17 DG H3' H 1 4.970 0.003 . 1 . . . . . 17 DG H3' . 50378 3 157 . 3 . 3 17 17 DG H4' H 1 4.494 0.002 . 1 . . . . . 17 DG H4' . 50378 3 158 . 3 . 3 17 17 DG H5' H 1 4.233 0.006 . 2 . . . . . 17 DG H5' . 50378 3 159 . 3 . 3 17 17 DG H5'' H 1 4.233 0.006 . 2 . . . . . 17 DG H5'' . 50378 3 160 . 3 . 3 17 17 DG H8 H 1 7.997 0.002 . 1 . . . . . 17 DG H8 . 50378 3 161 . 3 . 3 17 17 DG H21 H 1 9.271 0.000 . 1 . . . . . 17 DG H21 . 50378 3 162 . 3 . 3 17 17 DG H22 H 1 6.086 0.000 . 1 . . . . . 17 DG H22 . 50378 3 163 . 3 . 3 18 18 DG H1 H 1 11.076 0.001 . 1 . . . . . 18 DG H1 . 50378 3 164 . 3 . 3 18 18 DG H1' H 1 6.103 0.004 . 1 . . . . . 18 DG H1' . 50378 3 165 . 3 . 3 18 18 DG H2' H 1 2.701 0.001 . 1 . . . . . 18 DG H2' . 50378 3 166 . 3 . 3 18 18 DG H2'' H 1 2.825 0.005 . 1 . . . . . 18 DG H2'' . 50378 3 167 . 3 . 3 18 18 DG H3' H 1 5.074 0.003 . 1 . . . . . 18 DG H3' . 50378 3 168 . 3 . 3 18 18 DG H4' H 1 4.536 0.003 . 1 . . . . . 18 DG H4' . 50378 3 169 . 3 . 3 18 18 DG H5' H 1 4.241 0.005 . 2 . . . . . 18 DG H5' . 50378 3 170 . 3 . 3 18 18 DG H5'' H 1 4.241 0.005 . 2 . . . . . 18 DG H5'' . 50378 3 171 . 3 . 3 18 18 DG H8 H 1 7.796 0.004 . 1 . . . . . 18 DG H8 . 50378 3 172 . 3 . 3 18 18 DG H21 H 1 9.364 0.003 . 1 . . . . . 18 DG H21 . 50378 3 173 . 3 . 3 18 18 DG H22 H 1 5.962 0.009 . 1 . . . . . 18 DG H22 . 50378 3 174 . 3 . 3 19 19 DG H1 H 1 10.626 0.005 . 1 . . . . . 19 DG H1 . 50378 3 175 . 3 . 3 19 19 DG H1' H 1 6.318 0.002 . 1 . . . . . 19 DG H1' . 50378 3 176 . 3 . 3 19 19 DG H2' H 1 2.712 0.003 . 2 . . . . . 19 DG H2' . 50378 3 177 . 3 . 3 19 19 DG H2'' H 1 2.712 0.003 . 2 . . . . . 19 DG H2'' . 50378 3 178 . 3 . 3 19 19 DG H3' H 1 5.066 0.002 . 1 . . . . . 19 DG H3' . 50378 3 179 . 3 . 3 19 19 DG H4' H 1 4.539 0.002 . 1 . . . . . 19 DG H4' . 50378 3 180 . 3 . 3 19 19 DG H5' H 1 4.250 0.002 . 1 . . . . . 19 DG H5' . 50378 3 181 . 3 . 3 19 19 DG H5'' H 1 4.306 0.004 . 1 . . . . . 19 DG H5'' . 50378 3 182 . 3 . 3 19 19 DG H8 H 1 7.777 0.004 . 1 . . . . . 19 DG H8 . 50378 3 183 . 3 . 3 20 20 DT H1' H 1 6.263 0.002 . 1 . . . . . 20 DT H1' . 50378 3 184 . 3 . 3 20 20 DT H2' H 1 2.345 0.003 . 2 . . . . . 20 DT H2' . 50378 3 185 . 3 . 3 20 20 DT H2'' H 1 2.345 0.003 . 2 . . . . . 20 DT H2'' . 50378 3 186 . 3 . 3 20 20 DT H3' H 1 4.598 0.002 . 1 . . . . . 20 DT H3' . 50378 3 187 . 3 . 3 20 20 DT H4' H 1 4.246 0.003 . 1 . . . . . 20 DT H4' . 50378 3 188 . 3 . 3 20 20 DT H5' H 1 4.187 0.001 . 1 . . . . . 20 DT H5' . 50378 3 189 . 3 . 3 20 20 DT H5'' H 1 4.154 0.000 . 1 . . . . . 20 DT H5'' . 50378 3 190 . 3 . 3 20 20 DT H6 H 1 7.664 0.002 . 1 . . . . . 20 DT H6 . 50378 3 191 . 3 . 3 20 20 DT H71 H 1 1.897 0.002 . 2 . . . . . 20 DT H71 . 50378 3 192 . 3 . 3 20 20 DT H72 H 1 1.897 0.002 . 2 . . . . . 20 DT H72 . 50378 3 193 . 3 . 3 20 20 DT H73 H 1 1.897 0.002 . 2 . . . . . 20 DT H73 . 50378 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 50378 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name M2-L1L3+NDI-5 _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' . . . 50378 4 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 . . 50378 4 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 . 4 . 4 1 1 DT H1' H 1 5.437 0.002 . 1 . . . . . 1 DT H1' . 50378 4 2 . 4 . 4 1 1 DT H2' H 1 1.833 0.002 . 1 . . . . . 1 DT H2' . 50378 4 3 . 4 . 4 1 1 DT H2'' H 1 1.077 0.006 . 1 . . . . . 1 DT H2'' . 50378 4 4 . 4 . 4 1 1 DT H3' H 1 4.229 0.002 . 4 . . . . . 1 DT H3' . 50378 4 5 . 4 . 4 1 1 DT H4' H 1 4.229 0.002 . 4 . . . . . 1 DT H4' . 50378 4 6 . 4 . 4 1 1 DT H6 H 1 6.501 0.004 . 1 . . . . . 1 DT H6 . 50378 4 7 . 4 . 4 1 1 DT H71 H 1 1.326 0.002 . 2 . . . . . 1 DT H71 . 50378 4 8 . 4 . 4 1 1 DT H72 H 1 1.326 0.002 . 2 . . . . . 1 DT H72 . 50378 4 9 . 4 . 4 1 1 DT H73 H 1 1.326 0.002 . 2 . . . . . 1 DT H73 . 50378 4 10 . 4 . 4 2 2 DA H1' H 1 6.456 0.005 . 1 . . . . . 2 DA H1' . 50378 4 11 . 4 . 4 2 2 DA H2 H 1 8.104 0.001 . 1 . . . . . 2 DA H2 . 50378 4 12 . 4 . 4 2 2 DA H2' H 1 2.827 0.002 . 2 . . . . . 2 DA H2' . 50378 4 13 . 4 . 4 2 2 DA H2'' H 1 2.827 0.002 . 2 . . . . . 2 DA H2'' . 50378 4 14 . 4 . 4 2 2 DA H3' H 1 5.063 0.002 . 1 . . . . . 2 DA H3' . 50378 4 15 . 4 . 4 2 2 DA H4' H 1 4.205 0.008 . 1 . . . . . 2 DA H4' . 50378 4 16 . 4 . 4 2 2 DA H5' H 1 4.084 0.008 . 1 . . . . . 2 DA H5' . 50378 4 17 . 4 . 4 2 2 DA H5'' H 1 3.923 0.004 . 1 . . . . . 2 DA H5'' . 50378 4 18 . 4 . 4 2 2 DA H8 H 1 8.360 0.001 . 1 . . . . . 2 DA H8 . 50378 4 19 . 4 . 4 3 3 DG H1 H 1 11.326 0.001 . 1 . . . . . 3 DG H1 . 50378 4 20 . 4 . 4 3 3 DG H1' H 1 6.070 0.002 . 1 . . . . . 3 DG H1' . 50378 4 21 . 4 . 4 3 3 DG H2' H 1 2.770 0.005 . 1 . . . . . 3 DG H2' . 50378 4 22 . 4 . 4 3 3 DG H2'' H 1 2.977 0.004 . 1 . . . . . 3 DG H2'' . 50378 4 23 . 4 . 4 3 3 DG H3' H 1 5.029 0.004 . 1 . . . . . 3 DG H3' . 50378 4 24 . 4 . 4 3 3 DG H4' H 1 4.501 0.004 . 1 . . . . . 3 DG H4' . 50378 4 25 . 4 . 4 3 3 DG H5' H 1 4.200 0.003 . 1 . . . . . 3 DG H5' . 50378 4 26 . 4 . 4 3 3 DG H5'' H 1 4.052 0.003 . 1 . . . . . 3 DG H5'' . 50378 4 27 . 4 . 4 3 3 DG H8 H 1 8.077 0.002 . 1 . . . . . 3 DG H8 . 50378 4 28 . 4 . 4 3 3 DG H21 H 1 9.510 0.000 . 1 . . . . . 3 DG H21 . 50378 4 29 . 4 . 4 3 3 DG H22 H 1 5.950 0.024 . 1 . . . . . 3 DG H22 . 50378 4 30 . 4 . 4 4 4 DG H1 H 1 11.079 0.003 . 1 . . . . . 4 DG H1 . 50378 4 31 . 4 . 4 4 4 DG H1' H 1 6.081 0.004 . 1 . . . . . 4 DG H1' . 50378 4 32 . 4 . 4 4 4 DG H2' H 1 2.699 0.003 . 1 . . . . . 4 DG H2' . 50378 4 33 . 4 . 4 4 4 DG H2'' H 1 2.901 0.004 . 1 . . . . . 4 DG H2'' . 50378 4 34 . 4 . 4 4 4 DG H3' H 1 5.059 0.003 . 1 . . . . . 4 DG H3' . 50378 4 35 . 4 . 4 4 4 DG H4' H 1 4.547 0.005 . 1 . . . . . 4 DG H4' . 50378 4 36 . 4 . 4 4 4 DG H5' H 1 4.289 0.003 . 1 . . . . . 4 DG H5' . 50378 4 37 . 4 . 4 4 4 DG H8 H 1 7.742 0.002 . 1 . . . . . 4 DG H8 . 50378 4 38 . 4 . 4 4 4 DG H21 H 1 9.142 0.002 . 1 . . . . . 4 DG H21 . 50378 4 39 . 4 . 4 4 4 DG H22 H 1 6.076 0.000 . 1 . . . . . 4 DG H22 . 50378 4 40 . 4 . 4 5 5 DG H1 H 1 10.561 0.005 . 1 . . . . . 5 DG H1 . 50378 4 41 . 4 . 4 5 5 DG H1' H 1 6.305 0.005 . 1 . . . . . 5 DG H1' . 50378 4 42 . 4 . 4 5 5 DG H2' H 1 2.712 0.005 . 2 . . . . . 5 DG H2' . 50378 4 43 . 4 . 4 5 5 DG H2'' H 1 2.712 0.005 . 2 . . . . . 5 DG H2'' . 50378 4 44 . 4 . 4 5 5 DG H3' H 1 5.066 0.002 . 1 . . . . . 5 DG H3' . 50378 4 45 . 4 . 4 5 5 DG H4' H 1 4.573 0.005 . 1 . . . . . 5 DG H4' . 50378 4 46 . 4 . 4 5 5 DG H5' H 1 4.297 0.006 . 1 . . . . . 5 DG H5' . 50378 4 47 . 4 . 4 5 5 DG H5'' H 1 3.744 0.000 . 1 . . . . . 5 DG H5'' . 50378 4 48 . 4 . 4 5 5 DG H8 H 1 7.830 0.003 . 1 . . . . . 5 DG H8 . 50378 4 49 . 4 . 4 6 6 3DR H1'1 H 1 4.159 0.002 . 1 . . . . . 6 3DR H1'1 . 50378 4 50 . 4 . 4 6 6 3DR H1'2 H 1 4.045 0.004 . 1 . . . . . 6 3DR H1'2 . 50378 4 51 . 4 . 4 6 6 3DR H2' H 1 2.290 0.001 . 1 . . . . . 6 3DR H2' . 50378 4 52 . 4 . 4 6 6 3DR H2'' H 1 2.248 0.007 . 1 . . . . . 6 3DR H2'' . 50378 4 53 . 4 . 4 6 6 3DR H3' H 1 4.268 0.003 . 1 . . . . . 6 3DR H3' . 50378 4 54 . 4 . 4 6 6 3DR H4'1 H 1 4.707 0.004 . 1 . . . . . 6 3DR H4'1 . 50378 4 55 . 4 . 4 6 6 3DR H5' H 1 4.008 0.003 . 1 . . . . . 6 3DR H5' . 50378 4 56 . 4 . 4 6 6 3DR H5'' H 1 4.065 0.003 . 1 . . . . . 6 3DR H5'' . 50378 4 57 . 4 . 4 7 7 3DR H1'1 H 1 4.211 0.003 . 1 . . . . . 7 3DR H1'1 . 50378 4 58 . 4 . 4 7 7 3DR H1'2 H 1 4.127 0.005 . 1 . . . . . 7 3DR H1'2 . 50378 4 59 . 4 . 4 7 7 3DR H2' H 1 2.351 0.003 . 1 . . . . . 7 3DR H2' . 50378 4 60 . 4 . 4 7 7 3DR H2'' H 1 2.263 0.004 . 1 . . . . . 7 3DR H2'' . 50378 4 61 . 4 . 4 7 7 3DR H3' H 1 4.807 0.003 . 1 . . . . . 7 3DR H3' . 50378 4 62 . 4 . 4 7 7 3DR H4'1 H 1 4.319 0.001 . 1 . . . . . 7 3DR H4'1 . 50378 4 63 . 4 . 4 7 7 3DR H5' H 1 3.942 0.003 . 1 . . . . . 7 3DR H5' . 50378 4 64 . 4 . 4 7 7 3DR H5'' H 1 4.122 0.001 . 1 . . . . . 7 3DR H5'' . 50378 4 65 . 4 . 4 8 8 DG H1 H 1 11.269 0.002 . 1 . . . . . 8 DG H1 . 50378 4 66 . 4 . 4 8 8 DG H1' H 1 6.126 0.006 . 1 . . . . . 8 DG H1' . 50378 4 67 . 4 . 4 8 8 DG H2' H 1 2.556 0.003 . 1 . . . . . 8 DG H2' . 50378 4 68 . 4 . 4 8 8 DG H2'' H 1 2.946 0.005 . 1 . . . . . 8 DG H2'' . 50378 4 69 . 4 . 4 8 8 DG H3' H 1 4.992 0.005 . 1 . . . . . 8 DG H3' . 50378 4 70 . 4 . 4 8 8 DG H4' H 1 4.490 0.002 . 1 . . . . . 8 DG H4' . 50378 4 71 . 4 . 4 8 8 DG H5' H 1 4.219 0.003 . 1 . . . . . 8 DG H5' . 50378 4 72 . 4 . 4 8 8 DG H5'' H 1 4.164 0.003 . 1 . . . . . 8 DG H5'' . 50378 4 73 . 4 . 4 8 8 DG H8 H 1 8.010 0.004 . 1 . . . . . 8 DG H8 . 50378 4 74 . 4 . 4 8 8 DG H21 H 1 9.300 0.000 . 1 . . . . . 8 DG H21 . 50378 4 75 . 4 . 4 9 9 DG H1 H 1 10.988 0.004 . 1 . . . . . 9 DG H1 . 50378 4 76 . 4 . 4 9 9 DG H1' H 1 6.140 0.004 . 1 . . . . . 9 DG H1' . 50378 4 77 . 4 . 4 9 9 DG H2' H 1 2.622 0.005 . 1 . . . . . 9 DG H2' . 50378 4 78 . 4 . 4 9 9 DG H2'' H 1 2.892 0.008 . 1 . . . . . 9 DG H2'' . 50378 4 79 . 4 . 4 9 9 DG H3' H 1 5.039 0.003 . 1 . . . . . 9 DG H3' . 50378 4 80 . 4 . 4 9 9 DG H4' H 1 4.539 0.003 . 1 . . . . . 9 DG H4' . 50378 4 81 . 4 . 4 9 9 DG H5' H 1 4.300 0.005 . 1 . . . . . 9 DG H5' . 50378 4 82 . 4 . 4 9 9 DG H5'' H 1 4.343 0.001 . 1 . . . . . 9 DG H5'' . 50378 4 83 . 4 . 4 9 9 DG H8 H 1 7.721 0.005 . 1 . . . . . 9 DG H8 . 50378 4 84 . 4 . 4 9 9 DG H21 H 1 9.089 0.003 . 1 . . . . . 9 DG H21 . 50378 4 85 . 4 . 4 9 9 DG H22 H 1 6.525 0.002 . 1 . . . . . 9 DG H22 . 50378 4 86 . 4 . 4 10 10 DG H1 H 1 10.593 0.005 . 1 . . . . . 10 DG H1 . 50378 4 87 . 4 . 4 10 10 DG H1' H 1 6.420 0.006 . 1 . . . . . 10 DG H1' . 50378 4 88 . 4 . 4 10 10 DG H2' H 1 2.637 0.002 . 1 . . . . . 10 DG H2' . 50378 4 89 . 4 . 4 10 10 DG H2'' H 1 2.800 0.006 . 1 . . . . . 10 DG H2'' . 50378 4 90 . 4 . 4 10 10 DG H3' H 1 5.146 0.003 . 1 . . . . . 10 DG H3' . 50378 4 91 . 4 . 4 10 10 DG H4' H 1 4.596 0.009 . 1 . . . . . 10 DG H4' . 50378 4 92 . 4 . 4 10 10 DG H5' H 1 4.314 0.005 . 1 . . . . . 10 DG H5' . 50378 4 93 . 4 . 4 10 10 DG H8 H 1 7.790 0.004 . 1 . . . . . 10 DG H8 . 50378 4 94 . 4 . 4 11 11 DC H1' H 1 6.469 0.002 . 1 . . . . . 11 DC H1' . 50378 4 95 . 4 . 4 11 11 DC H2' H 1 2.420 0.002 . 1 . . . . . 11 DC H2' . 50378 4 96 . 4 . 4 11 11 DC H2'' H 1 2.742 0.002 . 1 . . . . . 11 DC H2'' . 50378 4 97 . 4 . 4 11 11 DC H3' H 1 5.065 0.002 . 1 . . . . . 11 DC H3' . 50378 4 98 . 4 . 4 11 11 DC H4' H 1 4.576 0.005 . 1 . . . . . 11 DC H4' . 50378 4 99 . 4 . 4 11 11 DC H5 H 1 6.176 0.000 . 1 . . . . . 11 DC H5 . 50378 4 100 . 4 . 4 11 11 DC H5' H 1 4.295 0.003 . 1 . . . . . 11 DC H5' . 50378 4 101 . 4 . 4 11 11 DC H5'' H 1 4.370 0.003 . 1 . . . . . 11 DC H5'' . 50378 4 102 . 4 . 4 11 11 DC H6 H 1 7.992 0.003 . 1 . . . . . 11 DC H6 . 50378 4 103 . 4 . 4 12 12 DG H1 H 1 11.104 0.001 . 1 . . . . . 12 DG H1 . 50378 4 104 . 4 . 4 12 12 DG H1' H 1 6.158 0.006 . 1 . . . . . 12 DG H1' . 50378 4 105 . 4 . 4 12 12 DG H2' H 1 2.422 0.001 . 1 . . . . . 12 DG H2' . 50378 4 106 . 4 . 4 12 12 DG H2'' H 1 2.899 0.006 . 1 . . . . . 12 DG H2'' . 50378 4 107 . 4 . 4 12 12 DG H3' H 1 5.146 0.001 . 1 . . . . . 12 DG H3' . 50378 4 108 . 4 . 4 12 12 DG H4' H 1 4.510 0.007 . 1 . . . . . 12 DG H4' . 50378 4 109 . 4 . 4 12 12 DG H5' H 1 4.253 0.003 . 1 . . . . . 12 DG H5' . 50378 4 110 . 4 . 4 12 12 DG H5'' H 1 4.357 0.004 . 1 . . . . . 12 DG H5'' . 50378 4 111 . 4 . 4 12 12 DG H8 H 1 7.966 0.003 . 1 . . . . . 12 DG H8 . 50378 4 112 . 4 . 4 12 12 DG H22 H 1 6.049 0.000 . 1 . . . . . 12 DG H22 . 50378 4 113 . 4 . 4 13 13 DG H1 H 1 11.046 0.003 . 1 . . . . . 13 DG H1 . 50378 4 114 . 4 . 4 13 13 DG H1' H 1 6.062 0.005 . 1 . . . . . 13 DG H1' . 50378 4 115 . 4 . 4 13 13 DG H2' H 1 2.654 0.006 . 1 . . . . . 13 DG H2' . 50378 4 116 . 4 . 4 13 13 DG H2'' H 1 2.847 0.005 . 1 . . . . . 13 DG H2'' . 50378 4 117 . 4 . 4 13 13 DG H3' H 1 5.084 0.007 . 1 . . . . . 13 DG H3' . 50378 4 118 . 4 . 4 13 13 DG H4' H 1 4.532 0.004 . 1 . . . . . 13 DG H4' . 50378 4 119 . 4 . 4 13 13 DG H5' H 1 4.302 0.004 . 1 . . . . . 13 DG H5' . 50378 4 120 . 4 . 4 13 13 DG H8 H 1 7.786 0.004 . 1 . . . . . 13 DG H8 . 50378 4 121 . 4 . 4 13 13 DG H21 H 1 9.123 0.000 . 1 . . . . . 13 DG H21 . 50378 4 122 . 4 . 4 13 13 DG H22 H 1 6.052 0.000 . 1 . . . . . 13 DG H22 . 50378 4 123 . 4 . 4 14 14 DG H1 H 1 10.595 0.003 . 1 . . . . . 14 DG H1 . 50378 4 124 . 4 . 4 14 14 DG H1' H 1 6.336 0.008 . 1 . . . . . 14 DG H1' . 50378 4 125 . 4 . 4 14 14 DG H2' H 1 2.646 0.004 . 1 . . . . . 14 DG H2' . 50378 4 126 . 4 . 4 14 14 DG H2'' H 1 2.730 0.004 . 1 . . . . . 14 DG H2'' . 50378 4 127 . 4 . 4 14 14 DG H3' H 1 5.068 0.001 . 1 . . . . . 14 DG H3' . 50378 4 128 . 4 . 4 14 14 DG H4' H 1 4.574 0.004 . 1 . . . . . 14 DG H4' . 50378 4 129 . 4 . 4 14 14 DG H5' H 1 4.301 0.005 . 1 . . . . . 14 DG H5' . 50378 4 130 . 4 . 4 14 14 DG H8 H 1 7.824 0.005 . 1 . . . . . 14 DG H8 . 50378 4 131 . 4 . 4 15 15 3DR H1'1 H 1 4.162 0.007 . 1 . . . . . 15 3DR H1'1 . 50378 4 132 . 4 . 4 15 15 3DR H1'2 H 1 4.063 0.007 . 1 . . . . . 15 3DR H1'2 . 50378 4 133 . 4 . 4 15 15 3DR H2' H 1 2.279 0.002 . 1 . . . . . 15 3DR H2' . 50378 4 134 . 4 . 4 15 15 3DR H2'' H 1 2.235 0.008 . 1 . . . . . 15 3DR H2'' . 50378 4 135 . 4 . 4 15 15 3DR H3' H 1 4.271 0.002 . 1 . . . . . 15 3DR H3' . 50378 4 136 . 4 . 4 15 15 3DR H4'1 H 1 4.707 0.005 . 1 . . . . . 15 3DR H4'1 . 50378 4 137 . 4 . 4 15 15 3DR H5' H 1 4.003 0.001 . 1 . . . . . 15 3DR H5' . 50378 4 138 . 4 . 4 15 15 3DR H5'' H 1 4.054 0.001 . 1 . . . . . 15 3DR H5'' . 50378 4 139 . 4 . 4 16 16 3DR H1'1 H 1 4.205 0.001 . 1 . . . . . 16 3DR H1'1 . 50378 4 140 . 4 . 4 16 16 3DR H1'2 H 1 4.149 0.001 . 1 . . . . . 16 3DR H1'2 . 50378 4 141 . 4 . 4 16 16 3DR H2' H 1 2.342 0.004 . 1 . . . . . 16 3DR H2' . 50378 4 142 . 4 . 4 16 16 3DR H2'' H 1 2.269 0.003 . 1 . . . . . 16 3DR H2'' . 50378 4 143 . 4 . 4 16 16 3DR H3' H 1 4.808 0.003 . 1 . . . . . 16 3DR H3' . 50378 4 144 . 4 . 4 16 16 3DR H4'1 H 1 4.032 0.001 . 1 . . . . . 16 3DR H4'1 . 50378 4 145 . 4 . 4 16 16 3DR H5' H 1 3.933 0.007 . 1 . . . . . 16 3DR H5' . 50378 4 146 . 4 . 4 16 16 3DR H5'' H 1 4.108 0.007 . 1 . . . . . 16 3DR H5'' . 50378 4 147 . 4 . 4 17 17 DG H1 H 1 11.102 0.002 . 1 . . . . . 17 DG H1 . 50378 4 148 . 4 . 4 17 17 DG H1' H 1 6.084 0.004 . 1 . . . . . 17 DG H1' . 50378 4 149 . 4 . 4 17 17 DG H2' H 1 2.550 0.004 . 1 . . . . . 17 DG H2' . 50378 4 150 . 4 . 4 17 17 DG H2'' H 1 2.867 0.004 . 1 . . . . . 17 DG H2'' . 50378 4 151 . 4 . 4 17 17 DG H3' H 1 4.961 0.004 . 1 . . . . . 17 DG H3' . 50378 4 152 . 4 . 4 17 17 DG H4' H 1 4.493 0.004 . 1 . . . . . 17 DG H4' . 50378 4 153 . 4 . 4 17 17 DG H5' H 1 4.229 0.002 . 1 . . . . . 17 DG H5' . 50378 4 154 . 4 . 4 17 17 DG H5'' H 1 4.338 0.002 . 1 . . . . . 17 DG H5'' . 50378 4 155 . 4 . 4 17 17 DG H8 H 1 7.988 0.003 . 1 . . . . . 17 DG H8 . 50378 4 156 . 4 . 4 17 17 DG H21 H 1 9.236 0.000 . 1 . . . . . 17 DG H21 . 50378 4 157 . 4 . 4 18 18 DG H1 H 1 11.072 0.003 . 1 . . . . . 18 DG H1 . 50378 4 158 . 4 . 4 18 18 DG H1' H 1 6.097 0.005 . 1 . . . . . 18 DG H1' . 50378 4 159 . 4 . 4 18 18 DG H2' H 1 2.695 0.003 . 1 . . . . . 18 DG H2' . 50378 4 160 . 4 . 4 18 18 DG H2'' H 1 2.829 0.006 . 1 . . . . . 18 DG H2'' . 50378 4 161 . 4 . 4 18 18 DG H3' H 1 5.072 0.005 . 1 . . . . . 18 DG H3' . 50378 4 162 . 4 . 4 18 18 DG H4' H 1 4.534 0.003 . 1 . . . . . 18 DG H4' . 50378 4 163 . 4 . 4 18 18 DG H5' H 1 4.238 0.003 . 1 . . . . . 18 DG H5' . 50378 4 164 . 4 . 4 18 18 DG H8 H 1 7.779 0.005 . 1 . . . . . 18 DG H8 . 50378 4 165 . 4 . 4 18 18 DG H21 H 1 9.324 0.003 . 1 . . . . . 18 DG H21 . 50378 4 166 . 4 . 4 18 18 DG H22 H 1 6.008 0.000 . 1 . . . . . 18 DG H22 . 50378 4 167 . 4 . 4 19 19 DG H1 H 1 10.622 0.001 . 1 . . . . . 19 DG H1 . 50378 4 168 . 4 . 4 19 19 DG H1' H 1 6.316 0.002 . 1 . . . . . 19 DG H1' . 50378 4 169 . 4 . 4 19 19 DG H2' H 1 2.712 0.005 . 1 . . . . . 19 DG H2' . 50378 4 170 . 4 . 4 19 19 DG H2'' H 1 2.811 0.002 . 1 . . . . . 19 DG H2'' . 50378 4 171 . 4 . 4 19 19 DG H3' H 1 5.070 0.003 . 1 . . . . . 19 DG H3' . 50378 4 172 . 4 . 4 19 19 DG H4' H 1 4.541 0.005 . 1 . . . . . 19 DG H4' . 50378 4 173 . 4 . 4 19 19 DG H5' H 1 4.254 0.003 . 1 . . . . . 19 DG H5' . 50378 4 174 . 4 . 4 19 19 DG H5'' H 1 4.339 0.000 . 1 . . . . . 19 DG H5'' . 50378 4 175 . 4 . 4 19 19 DG H8 H 1 7.767 0.005 . 1 . . . . . 19 DG H8 . 50378 4 176 . 4 . 4 20 20 DT H1' H 1 6.266 0.002 . 1 . . . . . 20 DT H1' . 50378 4 177 . 4 . 4 20 20 DT H2' H 1 2.345 0.003 . 2 . . . . . 20 DT H2' . 50378 4 178 . 4 . 4 20 20 DT H2'' H 1 2.345 0.003 . 2 . . . . . 20 DT H2'' . 50378 4 179 . 4 . 4 20 20 DT H3' H 1 4.601 0.004 . 1 . . . . . 20 DT H3' . 50378 4 180 . 4 . 4 20 20 DT H4' H 1 4.239 0.006 . 1 . . . . . 20 DT H4' . 50378 4 181 . 4 . 4 20 20 DT H5' H 1 4.188 0.005 . 1 . . . . . 20 DT H5' . 50378 4 182 . 4 . 4 20 20 DT H5'' H 1 4.157 0.000 . 1 . . . . . 20 DT H5'' . 50378 4 183 . 4 . 4 20 20 DT H6 H 1 7.655 0.002 . 1 . . . . . 20 DT H6 . 50378 4 184 . 4 . 4 20 20 DT H71 H 1 1.895 0.003 . 2 . . . . . 20 DT H71 . 50378 4 185 . 4 . 4 20 20 DT H72 H 1 1.895 0.003 . 2 . . . . . 20 DT H72 . 50378 4 186 . 4 . 4 20 20 DT H73 H 1 1.895 0.003 . 2 . . . . . 20 DT H73 . 50378 4 stop_ save_