################################### # 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 34863 _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 1H-1H NOESY' . . . 34863 1 2 '2D 1H-13C HSQC aromatic' . . . 34863 1 3 '2D DQF-COSY' . . . 34863 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 DC H1' H 1 5.874 0.001 . 1 . . 375 . A 1 DC H1' . 34863 1 2 . 1 . 1 1 1 DC H2' H 1 2.286 0.003 . 1 . . 379 . A 1 DC H2' . 34863 1 3 . 1 . 1 1 1 DC H2'' H 1 2.588 0.006 . 1 . . 390 . A 1 DC H2'' . 34863 1 4 . 1 . 1 1 1 DC H3' H 1 4.644 0.001 . 1 . . 451 . A 1 DC H3' . 34863 1 5 . 1 . 1 1 1 DC H5 H 1 5.949 0.003 . 1 . . 376 . A 1 DC H5 . 34863 1 6 . 1 . 1 1 1 DC H6 H 1 7.891 0.003 . 1 . . 374 . A 1 DC H6 . 34863 1 7 . 1 . 1 1 1 DC H41 H 1 7.035 0.009 . 1 . . 491 . A 1 DC H41 . 34863 1 8 . 1 . 1 1 1 DC C6 C 13 143.216 0.005 . 1 . . 407 . A 1 DC C6 . 34863 1 9 . 1 . 1 2 2 DT H1' H 1 6.185 0.003 . 1 . . 380 . A 2 DT H1' . 34863 1 10 . 1 . 1 2 2 DT H2' H 1 2.225 0.003 . 1 . . 381 . A 2 DT H2' . 34863 1 11 . 1 . 1 2 2 DT H2'' H 1 2.599 0.001 . 1 . . 382 . A 2 DT H2'' . 34863 1 12 . 1 . 1 2 2 DT H3 H 1 13.899 0.002 . 1 . . 364 . A 2 DT H3 . 34863 1 13 . 1 . 1 2 2 DT H3' H 1 4.876 0.002 . 1 . . 452 . A 2 DT H3' . 34863 1 14 . 1 . 1 2 2 DT H6 H 1 7.613 0.001 . 1 . . 377 . A 2 DT H6 . 34863 1 15 . 1 . 1 2 2 DT H71 H 1 1.658 0.002 . 1 . . 378 . A 2 DT H71 . 34863 1 16 . 1 . 1 2 2 DT H72 H 1 1.658 0.002 . 1 . . 378 . A 2 DT H72 . 34863 1 17 . 1 . 1 2 2 DT H73 H 1 1.658 0.002 . 1 . . 378 . A 2 DT H73 . 34863 1 18 . 1 . 1 2 2 DT C6 C 13 139.848 0.011 . 1 . . 432 . A 2 DT C6 . 34863 1 19 . 1 . 1 3 3 DC H1' H 1 5.957 0.004 . 1 . . 330 . A 3 DC H1' . 34863 1 20 . 1 . 1 3 3 DC H2' H 1 2.066 0.003 . 1 . . 328 . A 3 DC H2' . 34863 1 21 . 1 . 1 3 3 DC H2'' H 1 2.372 0.004 . 1 . . 329 . A 3 DC H2'' . 34863 1 22 . 1 . 1 3 3 DC H3' H 1 4.799 0.004 . 1 . . 453 . A 3 DC H3' . 34863 1 23 . 1 . 1 3 3 DC H5 H 1 5.644 0.006 . 1 . . 218 . A 3 DC H5 . 34863 1 24 . 1 . 1 3 3 DC H6 H 1 7.508 0.002 . 1 . . 217 . A 3 DC H6 . 34863 1 25 . 1 . 1 3 3 DC H41 H 1 8.458 0.001 . 1 . . 252 . A 3 DC H41 . 34863 1 26 . 1 . 1 3 3 DC H42 H 1 6.762 0.002 . 1 . . 254 . A 3 DC H42 . 34863 1 27 . 1 . 1 3 3 DC C6 C 13 143.635 0.005 . 1 . . 422 . A 3 DC C6 . 34863 1 28 . 1 . 1 4 4 DC H1' H 1 5.124 0.004 . 1 . . 219 . A 4 DC H1' . 34863 1 29 . 1 . 1 4 4 DC H2' H 1 1.967 0.003 . 1 . . 326 . A 4 DC H2' . 34863 1 30 . 1 . 1 4 4 DC H2'' H 1 2.204 0.004 . 1 . . 327 . A 4 DC H2'' . 34863 1 31 . 1 . 1 4 4 DC H3' H 1 4.745 0.002 . 1 . . 454 . A 4 DC H3' . 34863 1 32 . 1 . 1 4 4 DC H5 H 1 5.598 0.002 . 1 . . 216 . A 4 DC H5 . 34863 1 33 . 1 . 1 4 4 DC H6 H 1 7.430 0.002 . 1 . . 215 . A 4 DC H6 . 34863 1 34 . 1 . 1 4 4 DC H41 H 1 8.554 0.001 . 1 . . 253 . A 4 DC H41 . 34863 1 35 . 1 . 1 4 4 DC H42 H 1 6.748 0.001 . 1 . . 255 . A 4 DC H42 . 34863 1 36 . 1 . 1 4 4 DC C6 C 13 143.358 0.009 . 1 . . 421 . A 4 DC C6 . 34863 1 37 . 1 . 1 5 5 DA H1' H 1 5.914 0.003 . 1 . . 221 . A 5 DA H1' . 34863 1 38 . 1 . 1 5 5 DA H2 H 1 7.576 0.002 . 1 . . 489 . A 5 DA H2 . 34863 1 39 . 1 . 1 5 5 DA H2' H 1 2.621 0.004 . 1 . . 383 . A 5 DA H2' . 34863 1 40 . 1 . 1 5 5 DA H2'' H 1 2.762 0.002 . 1 . . 384 . A 5 DA H2'' . 34863 1 41 . 1 . 1 5 5 DA H3' H 1 4.934 . . 1 . . 455 . A 5 DA H3' . 34863 1 42 . 1 . 1 5 5 DA H8 H 1 8.057 0.002 . 1 . . 220 . A 5 DA H8 . 34863 1 43 . 1 . 1 5 5 DA C2 C 13 154.403 0.001 . 1 . . 503 . A 5 DA C2 . 34863 1 44 . 1 . 1 5 5 DA C8 C 13 141.632 0.009 . 1 . . 404 . A 5 DA C8 . 34863 1 45 . 1 . 1 6 6 DG H1 H 1 12.617 0.002 . 1 . . 497 . A 6 DG H1 . 34863 1 46 . 1 . 1 6 6 DG H1' H 1 5.516 0.002 . 1 . . 223 . A 6 DG H1' . 34863 1 47 . 1 . 1 6 6 DG H2' H 1 2.301 0.006 . 1 . . 385 . A 6 DG H2' . 34863 1 48 . 1 . 1 6 6 DG H2'' H 1 2.389 0.003 . 1 . . 386 . A 6 DG H2'' . 34863 1 49 . 1 . 1 6 6 DG H3' H 1 4.790 0.004 . 1 . . 456 . A 6 DG H3' . 34863 1 50 . 1 . 1 6 6 DG H8 H 1 7.499 0.001 . 1 . . 222 . A 6 DG H8 . 34863 1 51 . 1 . 1 6 6 DG C8 C 13 137.009 0.027 . 1 . . 431 . A 6 DG C8 . 34863 1 52 . 1 . 1 7 7 DC H1' H 1 5.723 0.002 . 1 . . 226 . A 7 DC H1' . 34863 1 53 . 1 . 1 7 7 DC H2' H 1 1.672 0.002 . 1 . . 388 . A 7 DC H2' . 34863 1 54 . 1 . 1 7 7 DC H2'' H 1 2.290 0.001 . 1 . . 387 . A 7 DC H2'' . 34863 1 55 . 1 . 1 7 7 DC H3' H 1 4.481 0.001 . 1 . . 457 . A 7 DC H3' . 34863 1 56 . 1 . 1 7 7 DC H5 H 1 5.002 0.003 . 1 . . 225 . A 7 DC H5 . 34863 1 57 . 1 . 1 7 7 DC H6 H 1 7.082 0.002 . 1 . . 224 . A 7 DC H6 . 34863 1 58 . 1 . 1 7 7 DC H41 H 1 6.298 0.001 . 1 . . 498 . A 7 DC H41 . 34863 1 59 . 1 . 1 7 7 DC H42 H 1 7.729 0.001 . 1 . . 500 . A 7 DC H42 . 34863 1 60 . 1 . 1 7 7 DC C6 C 13 142.354 . . 1 . . 506 . A 7 DC C6 . 34863 1 61 . 1 . 1 8 8 DT H1' H 1 5.833 0.002 . 1 . . 228 . A 8 DT H1' . 34863 1 62 . 1 . 1 8 8 DT H2' H 1 2.188 0.001 . 1 . . 257 . A 8 DT H2' . 34863 1 63 . 1 . 1 8 8 DT H2'' H 1 2.803 0.003 . 1 . . 258 . A 8 DT H2'' . 34863 1 64 . 1 . 1 8 8 DT H3 H 1 13.553 0.004 . 1 . . 250 . A 8 DT H3 . 34863 1 65 . 1 . 1 8 8 DT H3' H 1 4.772 0.005 . 1 . . 461 . A 8 DT H3' . 34863 1 66 . 1 . 1 8 8 DT H6 H 1 7.094 0.001 . 1 . . 227 . A 8 DT H6 . 34863 1 67 . 1 . 1 8 8 DT H71 H 1 1.072 0.002 . 1 . . 229 . A 8 DT H71 . 34863 1 68 . 1 . 1 8 8 DT H72 H 1 1.072 0.002 . 1 . . 229 . A 8 DT H72 . 34863 1 69 . 1 . 1 8 8 DT H73 H 1 1.072 0.002 . 1 . . 229 . A 8 DT H73 . 34863 1 70 . 1 . 1 8 8 DT C6 C 13 139.168 0.005 . 1 . . 418 . A 8 DT C6 . 34863 1 71 . 1 . 1 9 9 DG H1 H 1 11.087 0.002 . 1 . . 259 . A 9 DG H1 . 34863 1 72 . 1 . 1 9 9 DG H1' H 1 5.783 0.003 . 1 . . 297 . A 9 DG H1' . 34863 1 73 . 1 . 1 9 9 DG H2' H 1 2.956 0.004 . 1 . . 301 . A 9 DG H2' . 34863 1 74 . 1 . 1 9 9 DG H2'' H 1 2.728 0.003 . 1 . . 300 . A 9 DG H2'' . 34863 1 75 . 1 . 1 9 9 DG H3' H 1 4.952 0.002 . 1 . . 459 . A 9 DG H3' . 34863 1 76 . 1 . 1 9 9 DG H8 H 1 7.233 0.002 . 1 . . 296 . A 9 DG H8 . 34863 1 77 . 1 . 1 9 9 DG C8 C 13 141.776 0.007 . 1 . . 419 . A 9 DG C8 . 34863 1 78 . 1 . 1 10 10 DG H1 H 1 11.814 0.001 . 1 . . 318 . A 10 DG H1 . 34863 1 79 . 1 . 1 10 10 DG H1' H 1 5.879 0.004 . 1 . . 298 . A 10 DG H1' . 34863 1 80 . 1 . 1 10 10 DG H2' H 1 2.540 0.003 . 1 . . 303 . A 10 DG H2' . 34863 1 81 . 1 . 1 10 10 DG H2'' H 1 2.758 0.003 . 1 . . 302 . A 10 DG H2'' . 34863 1 82 . 1 . 1 10 10 DG H3' H 1 5.032 0.003 . 1 . . 460 . A 10 DG H3' . 34863 1 83 . 1 . 1 10 10 DG H8 H 1 7.924 0.001 . 1 . . 299 . A 10 DG H8 . 34863 1 84 . 1 . 1 10 10 DG C8 C 13 138.441 . . 1 . . 408 . A 10 DG C8 . 34863 1 85 . 1 . 1 11 11 DG H1 H 1 11.302 0.002 . 1 . . 325 . A 11 DG H1 . 34863 1 86 . 1 . 1 11 11 DG H1' H 1 6.167 0.002 . 1 . . 305 . A 11 DG H1' . 34863 1 87 . 1 . 1 11 11 DG H2' H 1 2.529 0.002 . 1 . . 389 . A 11 DG H2' . 34863 1 88 . 1 . 1 11 11 DG H2'' H 1 2.701 0.002 . 1 . . 306 . A 11 DG H2'' . 34863 1 89 . 1 . 1 11 11 DG H3' H 1 5.026 0.003 . 1 . . 462 . A 11 DG H3' . 34863 1 90 . 1 . 1 11 11 DG H8 H 1 7.582 0.002 . 1 . . 304 . A 11 DG H8 . 34863 1 91 . 1 . 1 11 11 DG C8 C 13 137.518 0.022 . 1 . . 423 . A 11 DG C8 . 34863 1 92 . 1 . 1 12 12 DT H1' H 1 6.192 0.005 . 1 . . 309 . A 12 DT H1' . 34863 1 93 . 1 . 1 12 12 DT H2' H 1 2.070 0.001 . 1 . . 310 . A 12 DT H2' . 34863 1 94 . 1 . 1 12 12 DT H2'' H 1 2.344 0.002 . 1 . . 311 . A 12 DT H2'' . 34863 1 95 . 1 . 1 12 12 DT H3' H 1 4.743 0.001 . 1 . . 465 . A 12 DT H3' . 34863 1 96 . 1 . 1 12 12 DT H6 H 1 7.516 0.002 . 1 . . 307 . A 12 DT H6 . 34863 1 97 . 1 . 1 12 12 DT H71 H 1 1.794 0.002 . 1 . . 308 . A 12 DT H71 . 34863 1 98 . 1 . 1 12 12 DT H72 H 1 1.794 0.002 . 1 . . 308 . A 12 DT H72 . 34863 1 99 . 1 . 1 12 12 DT H73 H 1 1.794 0.002 . 1 . . 308 . A 12 DT H73 . 34863 1 100 . 1 . 1 12 12 DT C6 C 13 139.470 0.007 . 1 . . 425 . A 12 DT C6 . 34863 1 101 . 1 . 1 13 13 DG H1' H 1 5.784 0.002 . 1 . . 313 . A 13 DG H1' . 34863 1 102 . 1 . 1 13 13 DG H2' H 1 2.389 0.002 . 1 . . 345 . A 13 DG H2' . 34863 1 103 . 1 . 1 13 13 DG H2'' H 1 2.438 0.008 . 1 . . 346 . A 13 DG H2'' . 34863 1 104 . 1 . 1 13 13 DG H3' H 1 4.710 0.001 . 1 . . 464 . A 13 DG H3' . 34863 1 105 . 1 . 1 13 13 DG H8 H 1 7.875 0.002 . 1 . . 312 . A 13 DG H8 . 34863 1 106 . 1 . 1 13 13 DG C8 C 13 139.671 0.011 . 1 . . 410 . A 13 DG C8 . 34863 1 107 . 1 . 1 14 14 DA H1' H 1 5.664 0.003 . 1 . . 348 . A 14 DA H1' . 34863 1 108 . 1 . 1 14 14 DA H2 H 1 7.602 0.001 . 1 . . 324 . A 14 DA H2 . 34863 1 109 . 1 . 1 14 14 DA H2' H 1 1.900 0.001 . 1 . . 349 . A 14 DA H2' . 34863 1 110 . 1 . 1 14 14 DA H2'' H 1 2.300 0.002 . 1 . . 350 . A 14 DA H2'' . 34863 1 111 . 1 . 1 14 14 DA H3' H 1 4.682 0.002 . 1 . . 466 . A 14 DA H3' . 34863 1 112 . 1 . 1 14 14 DA H5' H 1 3.429 0.002 . 2 . . 484 . A 14 DA H5' . 34863 1 113 . 1 . 1 14 14 DA H5'' H 1 3.281 0.003 . 2 . . 485 . A 14 DA H5'' . 34863 1 114 . 1 . 1 14 14 DA H8 H 1 7.751 0.003 . 1 . . 347 . A 14 DA H8 . 34863 1 115 . 1 . 1 14 14 DA C2 C 13 154.364 0.003 . 1 . . 502 . A 14 DA C2 . 34863 1 116 . 1 . 1 14 14 DA C8 C 13 140.601 0.018 . 1 . . 426 . A 14 DA C8 . 34863 1 117 . 1 . 1 15 15 DG H1 H 1 10.630 0.003 . 1 . . 322 . A 15 DG H1 . 34863 1 118 . 1 . 1 15 15 DG H1' H 1 6.225 0.003 . 1 . . 315 . A 15 DG H1' . 34863 1 119 . 1 . 1 15 15 DG H2' H 1 2.768 0.001 . 1 . . 316 . A 15 DG H2' . 34863 1 120 . 1 . 1 15 15 DG H2'' H 1 3.019 0.002 . 1 . . 317 . A 15 DG H2'' . 34863 1 121 . 1 . 1 15 15 DG H3' H 1 6.017 0.001 . 1 . . 486 . A 15 DG H3' . 34863 1 122 . 1 . 1 15 15 DG H8 H 1 7.064 0.002 . 1 . . 314 . A 15 DG H8 . 34863 1 123 . 1 . 1 15 15 DG C8 C 13 140.252 0.005 . 1 . . 417 . A 15 DG C8 . 34863 1 124 . 1 . 1 16 16 DG H1 H 1 11.382 0.002 . 1 . . 492 . A 16 DG H1 . 34863 1 125 . 1 . 1 16 16 DG H1' H 1 6.093 0.003 . 1 . . 274 . A 16 DG H1' . 34863 1 126 . 1 . 1 16 16 DG H2' H 1 2.952 0.0 . 1 . . 272 . A 16 DG H2' . 34863 1 127 . 1 . 1 16 16 DG H2'' H 1 2.661 0.002 . 1 . . 273 . A 16 DG H2'' . 34863 1 128 . 1 . 1 16 16 DG H3' H 1 5.000 0.001 . 1 . . 275 . A 16 DG H3' . 34863 1 129 . 1 . 1 16 16 DG H8 H 1 7.467 0.002 . 1 . . 271 . A 16 DG H8 . 34863 1 130 . 1 . 1 16 16 DG C8 C 13 136.946 0.002 . 1 . . 427 . A 16 DG C8 . 34863 1 131 . 1 . 1 17 17 DG H1 H 1 11.593 0.001 . 1 . . 295 . A 17 DG H1 . 34863 1 132 . 1 . 1 17 17 DG H1' H 1 6.133 0.004 . 1 . . 320 . A 17 DG H1' . 34863 1 133 . 1 . 1 17 17 DG H2' H 1 2.919 0.003 . 1 . . 341 . A 17 DG H2' . 34863 1 134 . 1 . 1 17 17 DG H2'' H 1 2.524 0.001 . 1 . . 342 . A 17 DG H2'' . 34863 1 135 . 1 . 1 17 17 DG H3' H 1 4.780 0.005 . 1 . . 469 . A 17 DG H3' . 34863 1 136 . 1 . 1 17 17 DG H8 H 1 7.686 0.002 . 1 . . 319 . A 17 DG H8 . 34863 1 137 . 1 . 1 17 17 DG C8 C 13 138.049 0.016 . 1 . . 428 . A 17 DG C8 . 34863 1 138 . 1 . 1 18 18 DG H1 H 1 11.086 0.002 . 1 . . 269 . A 18 DG H1 . 34863 1 139 . 1 . 1 18 18 DG H1' H 1 6.252 0.004 . 1 . . 331 . A 18 DG H1' . 34863 1 140 . 1 . 1 18 18 DG H2' H 1 2.839 0.002 . 1 . . 340 . A 18 DG H2' . 34863 1 141 . 1 . 1 18 18 DG H2'' H 1 2.641 0.002 . 1 . . 339 . A 18 DG H2'' . 34863 1 142 . 1 . 1 18 18 DG H3' H 1 4.958 0.001 . 1 . . 468 . A 18 DG H3' . 34863 1 143 . 1 . 1 18 18 DG H8 H 1 7.929 0.002 . 1 . . 323 . A 18 DG H8 . 34863 1 144 . 1 . 1 18 18 DG C8 C 13 137.651 . . 1 . . 507 . A 18 DG C8 . 34863 1 145 . 1 . 1 19 19 DC H1' H 1 6.466 0.002 . 1 . . 335 . A 19 DC H1' . 34863 1 146 . 1 . 1 19 19 DC H2' H 1 2.277 0.003 . 1 . . 333 . A 19 DC H2' . 34863 1 147 . 1 . 1 19 19 DC H2'' H 1 2.634 0.002 . 1 . . 334 . A 19 DC H2'' . 34863 1 148 . 1 . 1 19 19 DC H3' H 1 4.585 0.001 . 1 . . 471 . A 19 DC H3' . 34863 1 149 . 1 . 1 19 19 DC H4' H 1 4.546 0.001 . 1 . . 472 . A 19 DC H4' . 34863 1 150 . 1 . 1 19 19 DC H5 H 1 6.137 0.0 . 1 . . 336 . A 19 DC H5 . 34863 1 151 . 1 . 1 19 19 DC H6 H 1 7.950 0.002 . 1 . . 332 . A 19 DC H6 . 34863 1 152 . 1 . 1 19 19 DC C6 C 13 144.228 0.014 . 1 . . 406 . A 19 DC C6 . 34863 1 153 . 1 . 1 20 20 DT H1' H 1 6.629 0.002 . 1 . . 288 . A 20 DT H1' . 34863 1 154 . 1 . 1 20 20 DT H2' H 1 2.658 0.003 . 1 . . 337 . A 20 DT H2' . 34863 1 155 . 1 . 1 20 20 DT H2'' H 1 2.664 0.0 . 1 . . 338 . A 20 DT H2'' . 34863 1 156 . 1 . 1 20 20 DT H3' H 1 5.033 0.0 . 1 . . 470 . A 20 DT H3' . 34863 1 157 . 1 . 1 20 20 DT H6 H 1 7.832 0.001 . 1 . . 289 . A 20 DT H6 . 34863 1 158 . 1 . 1 20 20 DT H71 H 1 2.107 0.001 . 1 . . 290 . A 20 DT H71 . 34863 1 159 . 1 . 1 20 20 DT H72 H 1 2.107 0.001 . 1 . . 290 . A 20 DT H72 . 34863 1 160 . 1 . 1 20 20 DT H73 H 1 2.107 0.001 . 1 . . 290 . A 20 DT H73 . 34863 1 161 . 1 . 1 20 20 DT C6 C 13 140.449 0.017 . 1 . . 411 . A 20 DT C6 . 34863 1 162 . 1 . 1 21 21 DG H1 H 1 11.654 0.001 . 1 . . 270 . A 21 DG H1 . 34863 1 163 . 1 . 1 21 21 DG H1' H 1 5.964 0.001 . 1 . . 287 . A 21 DG H1' . 34863 1 164 . 1 . 1 21 21 DG H2' H 1 2.957 0.002 . 1 . . 293 . A 21 DG H2' . 34863 1 165 . 1 . 1 21 21 DG H2'' H 1 2.835 0.001 . 1 . . 292 . A 21 DG H2'' . 34863 1 166 . 1 . 1 21 21 DG H3' H 1 4.826 0.001 . 1 . . 505 . A 21 DG H3' . 34863 1 167 . 1 . 1 21 21 DG H8 H 1 7.359 0.002 . 1 . . 286 . A 21 DG H8 . 34863 1 168 . 1 . 1 21 21 DG C8 C 13 142.118 0.012 . 1 . . 420 . A 21 DG C8 . 34863 1 169 . 1 . 1 22 22 DG H1 H 1 11.501 0.003 . 1 . . 493 . A 22 DG H1 . 34863 1 170 . 1 . 1 22 22 DG H1' H 1 5.965 0.001 . 1 . . 291 . A 22 DG H1' . 34863 1 171 . 1 . 1 22 22 DG H2' H 1 2.641 0.006 . 1 . . 344 . A 22 DG H2' . 34863 1 172 . 1 . 1 22 22 DG H2'' H 1 2.745 0.002 . 1 . . 343 . A 22 DG H2'' . 34863 1 173 . 1 . 1 22 22 DG H3' H 1 5.065 0.002 . 1 . . 476 . A 22 DG H3' . 34863 1 174 . 1 . 1 22 22 DG H8 H 1 7.707 0.001 . 1 . . 294 . A 22 DG H8 . 34863 1 175 . 1 . 1 22 22 DG C8 C 13 138.022 . . 1 . . 509 . A 22 DG C8 . 34863 1 176 . 1 . 1 23 23 DG H1 H 1 11.386 0.003 . 1 . . 494 . A 23 DG H1 . 34863 1 177 . 1 . 1 23 23 DG H1' H 1 6.257 0.002 . 1 . . 262 . A 23 DG H1' . 34863 1 178 . 1 . 1 23 23 DG H2' H 1 2.533 0.002 . 1 . . 266 . A 23 DG H2' . 34863 1 179 . 1 . 1 23 23 DG H2'' H 1 2.860 0.001 . 1 . . 267 . A 23 DG H2'' . 34863 1 180 . 1 . 1 23 23 DG H3' H 1 4.966 0.001 . 1 . . 475 . A 23 DG H3' . 34863 1 181 . 1 . 1 23 23 DG H8 H 1 7.602 0.002 . 1 . . 268 . A 23 DG H8 . 34863 1 182 . 1 . 1 23 23 DG C8 C 13 137.097 0.025 . 1 . . 429 . A 23 DG C8 . 34863 1 183 . 1 . 1 24 24 DT H1' H 1 6.088 0.001 . 1 . . 261 . A 24 DT H1' . 34863 1 184 . 1 . 1 24 24 DT H2' H 1 2.174 0.001 . 1 . . 264 . A 24 DT H2' . 34863 1 185 . 1 . 1 24 24 DT H2'' H 1 2.173 0.001 . 1 . . 265 . A 24 DT H2'' . 34863 1 186 . 1 . 1 24 24 DT H3' H 1 4.522 0.001 . 1 . . 474 . A 24 DT H3' . 34863 1 187 . 1 . 1 24 24 DT H6 H 1 7.288 0.002 . 1 . . 260 . A 24 DT H6 . 34863 1 188 . 1 . 1 24 24 DT H71 H 1 1.623 0.003 . 1 . . 263 . A 24 DT H71 . 34863 1 189 . 1 . 1 24 24 DT H72 H 1 1.623 0.003 . 1 . . 263 . A 24 DT H72 . 34863 1 190 . 1 . 1 24 24 DT H73 H 1 1.623 0.003 . 1 . . 263 . A 24 DT H73 . 34863 1 191 . 1 . 1 24 24 DT C6 C 13 138.754 0.011 . 1 . . 430 . A 24 DT C6 . 34863 1 192 . 2 . 2 1 1 DT H1' H 1 6.491 0.002 . 1 . . 480 . B 25 DT H1' . 34863 1 193 . 2 . 2 1 1 DT H2' H 1 2.513 0.002 . 1 . . 481 . B 25 DT H2' . 34863 1 194 . 2 . 2 1 1 DT H2'' H 1 2.680 0.002 . 1 . . 482 . B 25 DT H2'' . 34863 1 195 . 2 . 2 1 1 DT H3' H 1 5.011 0.001 . 1 . . 483 . B 25 DT H3' . 34863 1 196 . 2 . 2 1 1 DT H6 H 1 7.779 0.002 . 1 . . 478 . B 25 DT H6 . 34863 1 197 . 2 . 2 1 1 DT H71 H 1 1.946 0.005 . 1 . . 479 . B 25 DT H71 . 34863 1 198 . 2 . 2 1 1 DT H72 H 1 1.946 0.005 . 1 . . 479 . B 25 DT H72 . 34863 1 199 . 2 . 2 1 1 DT H73 H 1 1.946 0.005 . 1 . . 479 . B 25 DT H73 . 34863 1 200 . 2 . 2 1 1 DT C6 C 13 140.374 0.006 . 1 . . 487 . B 25 DT C6 . 34863 1 201 . 2 . 2 2 2 DT H1' H 1 6.236 0.002 . 1 . . 281 . B 26 DT H1' . 34863 1 202 . 2 . 2 2 2 DT H2' H 1 2.299 0.002 . 1 . . 284 . B 26 DT H2' . 34863 1 203 . 2 . 2 2 2 DT H2'' H 1 2.578 0.003 . 1 . . 285 . B 26 DT H2'' . 34863 1 204 . 2 . 2 2 2 DT H3' H 1 4.833 0.004 . 1 . . 477 . B 26 DT H3' . 34863 1 205 . 2 . 2 2 2 DT H6 H 1 7.672 0.001 . 1 . . 283 . B 26 DT H6 . 34863 1 206 . 2 . 2 2 2 DT H71 H 1 1.876 0.002 . 1 . . 282 . B 26 DT H71 . 34863 1 207 . 2 . 2 2 2 DT H72 H 1 1.876 0.002 . 1 . . 282 . B 26 DT H72 . 34863 1 208 . 2 . 2 2 2 DT H73 H 1 1.876 0.002 . 1 . . 282 . B 26 DT H73 . 34863 1 209 . 2 . 2 2 2 DT C6 C 13 139.734 0.001 . 1 . . 434 . B 26 DT C6 . 34863 1 210 . 2 . 2 3 3 DG H1 H 1 11.514 0.003 . 1 . . 321 . B 27 DG H1 . 34863 1 211 . 2 . 2 3 3 DG H1' H 1 5.537 0.003 . 1 . . 277 . B 27 DG H1' . 34863 1 212 . 2 . 2 3 3 DG H2' H 1 3.004 0.004 . 1 . . 280 . B 27 DG H2' . 34863 1 213 . 2 . 2 3 3 DG H2'' H 1 2.691 0.005 . 1 . . 279 . B 27 DG H2'' . 34863 1 214 . 2 . 2 3 3 DG H3' H 1 4.935 0.002 . 1 . . 441 . B 27 DG H3' . 34863 1 215 . 2 . 2 3 3 DG H8 H 1 6.800 0.002 . 1 . . 278 . B 27 DG H8 . 34863 1 216 . 2 . 2 3 3 DG C8 C 13 140.570 0.005 . 1 . . 416 . B 27 DG C8 . 34863 1 217 . 2 . 2 4 4 DG H1 H 1 11.812 0.002 . 1 . . 251 . B 28 DG H1 . 34863 1 218 . 2 . 2 4 4 DG H1' H 1 5.651 0.002 . 1 . . 246 . B 28 DG H1' . 34863 1 219 . 2 . 2 4 4 DG H2' H 1 2.712 0.003 . 1 . . 396 . B 28 DG H2' . 34863 1 220 . 2 . 2 4 4 DG H2'' H 1 2.717 0.003 . 1 . . 438 . B 28 DG H2'' . 34863 1 221 . 2 . 2 4 4 DG H3' H 1 5.049 0.004 . 1 . . 440 . B 28 DG H3' . 34863 1 222 . 2 . 2 4 4 DG H8 H 1 8.068 0.002 . 1 . . 276 . B 28 DG H8 . 34863 1 223 . 2 . 2 4 4 DG C8 C 13 138.592 0.03 . 1 . . 403 . B 28 DG C8 . 34863 1 224 . 2 . 2 5 5 DA H1' H 1 6.208 0.001 . 1 . . 244 . B 29 DA H1' . 34863 1 225 . 2 . 2 5 5 DA H2 H 1 7.262 0.003 . 1 . . 249 . B 29 DA H2 . 34863 1 226 . 2 . 2 5 5 DA H2' H 1 2.666 0.002 . 1 . . 248 . B 29 DA H2' . 34863 1 227 . 2 . 2 5 5 DA H2'' H 1 2.934 0.001 . 1 . . 247 . B 29 DA H2'' . 34863 1 228 . 2 . 2 5 5 DA H3' H 1 5.115 0.002 . 1 . . 439 . B 29 DA H3' . 34863 1 229 . 2 . 2 5 5 DA H8 H 1 8.146 0.002 . 1 . . 245 . B 29 DA H8 . 34863 1 230 . 2 . 2 5 5 DA C2 C 13 154.320 0.0 . 1 . . 504 . B 29 DA C2 . 34863 1 231 . 2 . 2 5 5 DA C8 C 13 140.957 0.001 . 1 . . 402 . B 29 DA C8 . 34863 1 232 . 2 . 2 6 6 DG H1 H 1 12.705 0.003 . 1 . . 499 . B 30 DG H1 . 34863 1 233 . 2 . 2 6 6 DG H1' H 1 5.690 0.002 . 1 . . 239 . B 30 DG H1' . 34863 1 234 . 2 . 2 6 6 DG H2' H 1 2.483 0.003 . 1 . . 242 . B 30 DG H2' . 34863 1 235 . 2 . 2 6 6 DG H2'' H 1 2.611 0.004 . 1 . . 243 . B 30 DG H2'' . 34863 1 236 . 2 . 2 6 6 DG H3' H 1 4.964 0.001 . 1 . . 442 . B 30 DG H3' . 34863 1 237 . 2 . 2 6 6 DG H8 H 1 7.624 0.001 . 1 . . 241 . B 30 DG H8 . 34863 1 238 . 2 . 2 6 6 DG C8 C 13 137.189 0.003 . 1 . . 412 . B 30 DG C8 . 34863 1 239 . 2 . 2 7 7 DC H1' H 1 5.804 0.003 . 1 . . 236 . B 31 DC H1' . 34863 1 240 . 2 . 2 7 7 DC H2' H 1 1.905 0.004 . 1 . . 354 . B 31 DC H2' . 34863 1 241 . 2 . 2 7 7 DC H2'' H 1 2.376 0.001 . 1 . . 355 . B 31 DC H2'' . 34863 1 242 . 2 . 2 7 7 DC H3' H 1 4.707 0.001 . 1 . . 443 . B 31 DC H3' . 34863 1 243 . 2 . 2 7 7 DC H5 H 1 5.129 0.002 . 1 . . 238 . B 31 DC H5 . 34863 1 244 . 2 . 2 7 7 DC H6 H 1 7.263 0.002 . 1 . . 237 . B 31 DC H6 . 34863 1 245 . 2 . 2 7 7 DC H41 H 1 7.927 0.001 . 1 . . 240 . B 31 DC H41 . 34863 1 246 . 2 . 2 7 7 DC H42 H 1 6.296 0.003 . 1 . . 256 . B 31 DC H42 . 34863 1 247 . 2 . 2 7 7 DC C6 C 13 142.313 0.011 . 1 . . 437 . B 31 DC C6 . 34863 1 248 . 2 . 2 8 8 DT H1' H 1 5.543 0.002 . 1 . . 214 . B 32 DT H1' . 34863 1 249 . 2 . 2 8 8 DT H2' H 1 1.936 0.002 . 1 . . 352 . B 32 DT H2' . 34863 1 250 . 2 . 2 8 8 DT H2'' H 1 2.247 0.002 . 1 . . 353 . B 32 DT H2'' . 34863 1 251 . 2 . 2 8 8 DT H3 H 1 13.892 0.003 . 1 . . 490 . B 32 DT H3 . 34863 1 252 . 2 . 2 8 8 DT H3' H 1 4.781 0.003 . 1 . . 444 . B 32 DT H3' . 34863 1 253 . 2 . 2 8 8 DT H6 H 1 7.208 0.002 . 1 . . 213 . B 32 DT H6 . 34863 1 254 . 2 . 2 8 8 DT H71 H 1 1.538 0.004 . 1 . . 351 . B 32 DT H71 . 34863 1 255 . 2 . 2 8 8 DT H72 H 1 1.538 0.004 . 1 . . 351 . B 32 DT H72 . 34863 1 256 . 2 . 2 8 8 DT H73 H 1 1.538 0.004 . 1 . . 351 . B 32 DT H73 . 34863 1 257 . 2 . 2 8 8 DT C6 C 13 139.418 0.006 . 1 . . 436 . B 32 DT C6 . 34863 1 258 . 2 . 2 9 9 DG H1 H 1 12.867 0.004 . 1 . . 496 . B 33 DG H1 . 34863 1 259 . 2 . 2 9 9 DG H1' H 1 5.468 0.003 . 1 . . 231 . B 33 DG H1' . 34863 1 260 . 2 . 2 9 9 DG H2' H 1 2.604 0.003 . 1 . . 357 . B 33 DG H2' . 34863 1 261 . 2 . 2 9 9 DG H2'' H 1 2.666 0.002 . 1 . . 356 . B 33 DG H2'' . 34863 1 262 . 2 . 2 9 9 DG H3' H 1 4.929 0.001 . 1 . . 445 . B 33 DG H3' . 34863 1 263 . 2 . 2 9 9 DG H8 H 1 7.774 0.001 . 1 . . 230 . B 33 DG H8 . 34863 1 264 . 2 . 2 9 9 DG C8 C 13 138.515 0.005 . 1 . . 413 . B 33 DG C8 . 34863 1 265 . 2 . 2 10 10 DG H1 H 1 12.737 0.003 . 1 . . 495 . B 34 DG H1 . 34863 1 266 . 2 . 2 10 10 DG H1' H 1 5.440 0.002 . 1 . . 233 . B 34 DG H1' . 34863 1 267 . 2 . 2 10 10 DG H2' H 1 2.534 0.001 . 1 . . 358 . B 34 DG H2' . 34863 1 268 . 2 . 2 10 10 DG H2'' H 1 2.647 0.003 . 1 . . 359 . B 34 DG H2'' . 34863 1 269 . 2 . 2 10 10 DG H3' H 1 4.937 0.004 . 1 . . 446 . B 34 DG H3' . 34863 1 270 . 2 . 2 10 10 DG H8 H 1 7.711 0.001 . 1 . . 232 . B 34 DG H8 . 34863 1 271 . 2 . 2 10 10 DG C8 C 13 137.637 0.003 . 1 . . 414 . B 34 DG C8 . 34863 1 272 . 2 . 2 11 11 DA H1' H 1 6.030 0.001 . 1 . . 235 . B 35 DA H1' . 34863 1 273 . 2 . 2 11 11 DA H2 H 1 7.746 0.002 . 1 . . 363 . B 35 DA H2 . 34863 1 274 . 2 . 2 11 11 DA H2' H 1 2.561 0.001 . 1 . . 360 . B 35 DA H2' . 34863 1 275 . 2 . 2 11 11 DA H2'' H 1 2.804 0.003 . 1 . . 361 . B 35 DA H2'' . 34863 1 276 . 2 . 2 11 11 DA H3' H 1 4.951 0.003 . 1 . . 447 . B 35 DA H3' . 34863 1 277 . 2 . 2 11 11 DA H8 H 1 7.998 0.001 . 1 . . 234 . B 35 DA H8 . 34863 1 278 . 2 . 2 11 11 DA C2 C 13 154.588 0.001 . 1 . . 501 . B 35 DA C2 . 34863 1 279 . 2 . 2 11 11 DA C8 C 13 140.981 0.001 . 1 . . 405 . B 35 DA C8 . 34863 1 280 . 2 . 2 12 12 DG H1' H 1 5.771 0.003 . 1 . . 365 . B 36 DG H1' . 34863 1 281 . 2 . 2 12 12 DG H2' H 1 2.296 0.003 . 1 . . 372 . B 36 DG H2' . 34863 1 282 . 2 . 2 12 12 DG H2'' H 1 2.403 0.004 . 1 . . 373 . B 36 DG H2'' . 34863 1 283 . 2 . 2 12 12 DG H3' H 1 4.856 0.002 . 1 . . 448 . B 36 DG H3' . 34863 1 284 . 2 . 2 12 12 DG H8 H 1 7.502 0.002 . 1 . . 362 . B 36 DG H8 . 34863 1 285 . 2 . 2 12 12 DG C8 C 13 137.595 0.004 . 1 . . 424 . B 36 DG C8 . 34863 1 286 . 2 . 2 13 13 DT H1' H 1 6.074 0.002 . 1 . . 367 . B 37 DT H1' . 34863 1 287 . 2 . 2 13 13 DT H2' H 1 2.098 0.002 . 1 . . 369 . B 37 DT H2' . 34863 1 288 . 2 . 2 13 13 DT H2'' H 1 2.375 0.003 . 1 . . 370 . B 37 DT H2'' . 34863 1 289 . 2 . 2 13 13 DT H3' H 1 4.723 0.001 . 1 . . 449 . B 37 DT H3' . 34863 1 290 . 2 . 2 13 13 DT H6 H 1 7.407 0.002 . 1 . . 366 . B 37 DT H6 . 34863 1 291 . 2 . 2 13 13 DT H71 H 1 1.601 0.002 . 1 . . 368 . B 37 DT H71 . 34863 1 292 . 2 . 2 13 13 DT H72 H 1 1.601 0.002 . 1 . . 368 . B 37 DT H72 . 34863 1 293 . 2 . 2 13 13 DT H73 H 1 1.601 0.002 . 1 . . 368 . B 37 DT H73 . 34863 1 294 . 2 . 2 13 13 DT C6 C 13 139.179 0.007 . 1 . . 435 . B 37 DT C6 . 34863 1 295 . 2 . 2 14 14 DT H1' H 1 6.051 0.003 . 1 . . 397 . B 38 DT H1' . 34863 1 296 . 2 . 2 14 14 DT H2' H 1 2.136 0.001 . 1 . . 398 . B 38 DT H2' . 34863 1 297 . 2 . 2 14 14 DT H2'' H 1 2.137 0.002 . 1 . . 399 . B 38 DT H2'' . 34863 1 298 . 2 . 2 14 14 DT H3' H 1 4.410 0.003 . 1 . . 450 . B 38 DT H3' . 34863 1 299 . 2 . 2 14 14 DT H6 H 1 7.473 0.003 . 1 . . 400 . B 38 DT H6 . 34863 1 300 . 2 . 2 14 14 DT H71 H 1 1.664 0.001 . 1 . . 401 . B 38 DT H71 . 34863 1 301 . 2 . 2 14 14 DT H72 H 1 1.664 0.001 . 1 . . 401 . B 38 DT H72 . 34863 1 302 . 2 . 2 14 14 DT H73 H 1 1.664 0.001 . 1 . . 401 . B 38 DT H73 . 34863 1 303 . 2 . 2 14 14 DT C6 C 13 139.753 0.01 . 1 . . 433 . B 38 DT C6 . 34863 1 stop_ save_