################################### # 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 34877 _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' . . . 34877 1 2 '2D 1H-13C HSQC' . . . 34877 1 3 '2D DQF-COSY' . . . 34877 1 4 '2D 1H-13C HMBC' . . . 34877 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 5.738 0.0 . 1 . . 329 . A 1 DT H1' . 34877 1 2 . 1 . 1 1 1 DT H2' H 1 1.651 0.001 . 1 . . 385 . A 1 DT H2' . 34877 1 3 . 1 . 1 1 1 DT H2'' H 1 1.959 0.0 . 1 . . 387 . A 1 DT H2'' . 34877 1 4 . 1 . 1 1 1 DT H3' H 1 4.305 0.001 . 1 . . 388 . A 1 DT H3' . 34877 1 5 . 1 . 1 1 1 DT H6 H 1 7.195 0.0 . 1 . . 328 . A 1 DT H6 . 34877 1 6 . 1 . 1 1 1 DT H71 H 1 1.670 . . 1 . . 386 . A 1 DT H71 . 34877 1 7 . 1 . 1 1 1 DT H72 H 1 1.670 . . 1 . . 386 . A 1 DT H72 . 34877 1 8 . 1 . 1 1 1 DT H73 H 1 1.670 . . 1 . . 386 . A 1 DT H73 . 34877 1 9 . 1 . 1 1 1 DT C6 C 13 139.866 . . 1 . . 175 . A 1 DT C6 . 34877 1 10 . 1 . 1 2 2 DG H1' H 1 5.215 0.001 . 1 . . 334 . A 2 DG H1' . 34877 1 11 . 1 . 1 2 2 DG H2' H 1 1.941 0.0 . 1 . . 390 . A 2 DG H2' . 34877 1 12 . 1 . 1 2 2 DG H2'' H 1 1.950 . . 1 . . 391 . A 2 DG H2'' . 34877 1 13 . 1 . 1 2 2 DG H3' H 1 4.651 0.0 . 1 . . 389 . A 2 DG H3' . 34877 1 14 . 1 . 1 2 2 DG H8 H 1 7.044 0.001 . 1 . . 333 . A 2 DG H8 . 34877 1 15 . 1 . 1 2 2 DG C8 C 13 139.571 . . 1 . . 36 . A 2 DG C8 . 34877 1 16 . 1 . 1 3 3 DA H1' H 1 5.912 0.0 . 1 . . 332 . A 3 DA H1' . 34877 1 17 . 1 . 1 3 3 DA H2 H 1 7.207 . . 1 . . 384 . A 3 DA H2 . 34877 1 18 . 1 . 1 3 3 DA H2' H 1 1.829 0.0 . 1 . . 392 . A 3 DA H2' . 34877 1 19 . 1 . 1 3 3 DA H2'' H 1 1.930 0.0 . 1 . . 393 . A 3 DA H2'' . 34877 1 20 . 1 . 1 3 3 DA H3' H 1 4.769 0.0 . 1 . . 394 . A 3 DA H3' . 34877 1 21 . 1 . 1 3 3 DA H8 H 1 7.788 0.0 . 1 . . 331 . A 3 DA H8 . 34877 1 22 . 1 . 1 3 3 DA C2 C 13 153.190 . . 1 . . 182 . A 3 DA C2 . 34877 1 23 . 1 . 1 3 3 DA C8 C 13 140.575 . . 1 . . 39 . A 3 DA C8 . 34877 1 24 . 1 . 1 4 4 DG H1 H 1 11.243 0.0 . 1 . . 475 . A 4 DG H1 . 34877 1 25 . 1 . 1 4 4 DG H1' H 1 6.063 0.0 . 1 . . 336 . A 4 DG H1' . 34877 1 26 . 1 . 1 4 4 DG H2' H 1 3.607 0.0 . 1 . . 396 . A 4 DG H2' . 34877 1 27 . 1 . 1 4 4 DG H2'' H 1 3.023 0.0 . 1 . . 395 . A 4 DG H2'' . 34877 1 28 . 1 . 1 4 4 DG H3' H 1 4.866 0.0 . 1 . . 397 . A 4 DG H3' . 34877 1 29 . 1 . 1 4 4 DG H8 H 1 7.485 0.0 . 1 . . 335 . A 4 DG H8 . 34877 1 30 . 1 . 1 4 4 DG C5 C 13 119.735 0.001 . 1 . . 47 . A 4 DG C5 . 34877 1 31 . 1 . 1 4 4 DG C8 C 13 141.817 . . 1 . . 46 . A 4 DG C8 . 34877 1 32 . 1 . 1 5 5 DG H1 H 1 11.647 0.0 . 1 . . 469 . A 5 DG H1 . 34877 1 33 . 1 . 1 5 5 DG H1' H 1 5.797 0.0 . 1 . . 338 . A 5 DG H1' . 34877 1 34 . 1 . 1 5 5 DG H2' H 1 2.468 0.0 . 1 . . 399 . A 5 DG H2' . 34877 1 35 . 1 . 1 5 5 DG H2'' H 1 2.764 0.001 . 1 . . 400 . A 5 DG H2'' . 34877 1 36 . 1 . 1 5 5 DG H3' H 1 5.020 0.0 . 1 . . 398 . A 5 DG H3' . 34877 1 37 . 1 . 1 5 5 DG H8 H 1 7.887 0.001 . 1 . . 337 . A 5 DG H8 . 34877 1 38 . 1 . 1 5 5 DG C5 C 13 117.045 0.0 . 1 . . 51 . A 5 DG C5 . 34877 1 39 . 1 . 1 5 5 DG C8 C 13 138.562 . . 1 . . 50 . A 5 DG C8 . 34877 1 40 . 1 . 1 6 6 DG H1 H 1 10.946 0.0 . 1 . . 477 . A 6 DG H1 . 34877 1 41 . 1 . 1 6 6 DG H1' H 1 6.145 0.0 . 1 . . 341 . A 6 DG H1' . 34877 1 42 . 1 . 1 6 6 DG H2' H 1 2.426 0.0 . 1 . . 401 . A 6 DG H2' . 34877 1 43 . 1 . 1 6 6 DG H2'' H 1 2.549 0.002 . 1 . . 402 . A 6 DG H2'' . 34877 1 44 . 1 . 1 6 6 DG H3' H 1 5.196 0.001 . 1 . . 403 . A 6 DG H3' . 34877 1 45 . 1 . 1 6 6 DG H8 H 1 7.625 0.002 . 1 . . 340 . A 6 DG H8 . 34877 1 46 . 1 . 1 6 6 DG C5 C 13 116.556 0.0 . 1 . . 81 . A 6 DG C5 . 34877 1 47 . 1 . 1 6 6 DG C8 C 13 137.527 . . 1 . . 54 . A 6 DG C8 . 34877 1 48 . 1 . 1 7 7 DT H1' H 1 6.282 0.0 . 1 . . 347 . A 7 DT H1' . 34877 1 49 . 1 . 1 7 7 DT H2' H 1 2.329 0.001 . 1 . . 405 . A 7 DT H2' . 34877 1 50 . 1 . 1 7 7 DT H2'' H 1 2.484 0.0 . 1 . . 406 . A 7 DT H2'' . 34877 1 51 . 1 . 1 7 7 DT H3' H 1 4.811 . . 1 . . 404 . A 7 DT H3' . 34877 1 52 . 1 . 1 7 7 DT H6 H 1 7.750 0.001 . 1 . . 346 . A 7 DT H6 . 34877 1 53 . 1 . 1 7 7 DT H71 H 1 1.932 0.0 . 1 . . 466 . A 7 DT H71 . 34877 1 54 . 1 . 1 7 7 DT H72 H 1 1.932 0.0 . 1 . . 466 . A 7 DT H72 . 34877 1 55 . 1 . 1 7 7 DT H73 H 1 1.932 0.0 . 1 . . 466 . A 7 DT H73 . 34877 1 56 . 1 . 1 7 7 DT C6 C 13 139.725 . . 1 . . 144 . A 7 DT C6 . 34877 1 57 . 1 . 1 8 8 DC H1' H 1 5.816 0.001 . 1 . . 349 . A 8 DC H1' . 34877 1 58 . 1 . 1 8 8 DC H2' H 1 1.843 0.0 . 1 . . 407 . A 8 DC H2' . 34877 1 59 . 1 . 1 8 8 DC H2'' H 1 2.312 0.0 . 1 . . 408 . A 8 DC H2'' . 34877 1 60 . 1 . 1 8 8 DC H3' H 1 4.599 . . 1 . . 409 . A 8 DC H3' . 34877 1 61 . 1 . 1 8 8 DC H5 H 1 5.197 0.0 . 1 . . 410 . A 8 DC H5 . 34877 1 62 . 1 . 1 8 8 DC H6 H 1 7.471 0.0 . 1 . . 348 . A 8 DC H6 . 34877 1 63 . 1 . 1 8 8 DC C6 C 13 143.037 . . 1 . . 147 . A 8 DC C6 . 34877 1 64 . 1 . 1 9 9 DA H1' H 1 5.919 0.0 . 1 . . 351 . A 9 DA H1' . 34877 1 65 . 1 . 1 9 9 DA H2 H 1 7.476 0.0 . 1 . . 326 . A 9 DA H2 . 34877 1 66 . 1 . 1 9 9 DA H2' H 1 2.487 0.0 . 1 . . 411 . A 9 DA H2' . 34877 1 67 . 1 . 1 9 9 DA H8 H 1 7.729 0.0 . 1 . . 350 . A 9 DA H8 . 34877 1 68 . 1 . 1 9 9 DA C2 C 13 153.698 . . 1 . . 323 . A 9 DA C2 . 34877 1 69 . 1 . 1 9 9 DA C8 C 13 140.897 . . 1 . . 150 . A 9 DA C8 . 34877 1 70 . 1 . 1 10 10 DG H1 H 1 10.839 0.0 . 1 . . 478 . A 10 DG H1 . 34877 1 71 . 1 . 1 10 10 DG H1' H 1 6.092 0.0 . 1 . . 357 . A 10 DG H1' . 34877 1 72 . 1 . 1 10 10 DG H2' H 1 3.706 0.0 . 1 . . 413 . A 10 DG H2' . 34877 1 73 . 1 . 1 10 10 DG H2'' H 1 3.181 0.001 . 1 . . 412 . A 10 DG H2'' . 34877 1 74 . 1 . 1 10 10 DG H3' H 1 4.888 0.001 . 1 . . 414 . A 10 DG H3' . 34877 1 75 . 1 . 1 10 10 DG H8 H 1 7.458 0.0 . 1 . . 356 . A 10 DG H8 . 34877 1 76 . 1 . 1 10 10 DG C5 C 13 118.940 0.0 . 1 . . 43 . A 10 DG C5 . 34877 1 77 . 1 . 1 10 10 DG C8 C 13 141.972 . . 1 . . 42 . A 10 DG C8 . 34877 1 78 . 1 . 1 11 11 DG H1 H 1 11.311 0.0 . 1 . . 472 . A 11 DG H1 . 34877 1 79 . 1 . 1 11 11 DG H1' H 1 5.801 0.0 . 1 . . 359 . A 11 DG H1' . 34877 1 80 . 1 . 1 11 11 DG H2' H 1 2.678 0.0 . 1 . . 417 . A 11 DG H2' . 34877 1 81 . 1 . 1 11 11 DG H2'' H 1 2.523 0.0 . 1 . . 416 . A 11 DG H2'' . 34877 1 82 . 1 . 1 11 11 DG H3' H 1 5.060 0.0 . 1 . . 415 . A 11 DG H3' . 34877 1 83 . 1 . 1 11 11 DG H8 H 1 7.418 0.001 . 1 . . 358 . A 11 DG H8 . 34877 1 84 . 1 . 1 11 11 DG C5 C 13 118.741 0.0 . 1 . . 23 . A 11 DG C5 . 34877 1 85 . 1 . 1 11 11 DG C8 C 13 140.933 . . 1 . . 22 . A 11 DG C8 . 34877 1 86 . 1 . 1 12 12 DG H1 H 1 11.858 0.0 . 1 . . 467 . A 12 DG H1 . 34877 1 87 . 1 . 1 12 12 DG H1' H 1 6.003 0.0 . 1 . . 361 . A 12 DG H1' . 34877 1 88 . 1 . 1 12 12 DG H2' H 1 2.964 0.001 . 1 . . 421 . A 12 DG H2' . 34877 1 89 . 1 . 1 12 12 DG H2'' H 1 2.346 0.0 . 1 . . 420 . A 12 DG H2'' . 34877 1 90 . 1 . 1 12 12 DG H3' H 1 5.102 0.001 . 1 . . 418 . A 12 DG H3' . 34877 1 91 . 1 . 1 12 12 DG H8 H 1 8.214 0.0 . 1 . . 360 . A 12 DG H8 . 34877 1 92 . 1 . 1 12 12 DG C5 C 13 117.341 0.0 . 1 . . 27 . A 12 DG C5 . 34877 1 93 . 1 . 1 12 12 DG C8 C 13 137.995 . . 1 . . 26 . A 12 DG C8 . 34877 1 94 . 1 . 1 13 13 DT H1' H 1 6.166 0.0 . 1 . . 363 . A 13 DT H1' . 34877 1 95 . 1 . 1 13 13 DT H2' H 1 2.185 0.0 . 1 . . 424 . A 13 DT H2' . 34877 1 96 . 1 . 1 13 13 DT H2'' H 1 2.532 0.0 . 1 . . 425 . A 13 DT H2'' . 34877 1 97 . 1 . 1 13 13 DT H3' H 1 4.905 0.0 . 1 . . 422 . A 13 DT H3' . 34877 1 98 . 1 . 1 13 13 DT H6 H 1 7.751 0.0 . 1 . . 362 . A 13 DT H6 . 34877 1 99 . 1 . 1 13 13 DT H71 H 1 1.926 0.0 . 1 . . 423 . A 13 DT H71 . 34877 1 100 . 1 . 1 13 13 DT H72 H 1 1.926 0.0 . 1 . . 423 . A 13 DT H72 . 34877 1 101 . 1 . 1 13 13 DT H73 H 1 1.926 0.0 . 1 . . 423 . A 13 DT H73 . 34877 1 102 . 1 . 1 13 13 DT C6 C 13 139.324 . . 1 . . 30 . A 13 DT C6 . 34877 1 103 . 1 . 1 14 14 DT H1' H 1 5.986 0.0 . 1 . . 345 . A 14 DT H1' . 34877 1 104 . 1 . 1 14 14 DT H2' H 1 2.115 0.0 . 1 . . 426 . A 14 DT H2' . 34877 1 105 . 1 . 1 14 14 DT H2'' H 1 2.621 0.0 . 1 . . 428 . A 14 DT H2'' . 34877 1 106 . 1 . 1 14 14 DT H3 H 1 13.357 0.001 . 1 . . 468 . A 14 DT H3 . 34877 1 107 . 1 . 1 14 14 DT H3' H 1 4.905 0.0 . 1 . . 429 . A 14 DT H3' . 34877 1 108 . 1 . 1 14 14 DT H6 H 1 7.115 0.001 . 1 . . 344 . A 14 DT H6 . 34877 1 109 . 1 . 1 14 14 DT H71 H 1 0.963 0.001 . 1 . . 427 . A 14 DT H71 . 34877 1 110 . 1 . 1 14 14 DT H72 H 1 0.963 0.001 . 1 . . 427 . A 14 DT H72 . 34877 1 111 . 1 . 1 14 14 DT H73 H 1 0.963 0.001 . 1 . . 427 . A 14 DT H73 . 34877 1 112 . 1 . 1 14 14 DT C6 C 13 137.528 . . 1 . . 33 . A 14 DT C6 . 34877 1 113 . 1 . 1 15 15 DG H1 H 1 11.277 0.0 . 1 . . 473 . A 15 DG H1 . 34877 1 114 . 1 . 1 15 15 DG H1' H 1 6.151 0.0 . 1 . . 365 . A 15 DG H1' . 34877 1 115 . 1 . 1 15 15 DG H2' H 1 3.605 0.0 . 1 . . 431 . A 15 DG H2' . 34877 1 116 . 1 . 1 15 15 DG H2'' H 1 3.058 0.0 . 1 . . 430 . A 15 DG H2'' . 34877 1 117 . 1 . 1 15 15 DG H3' H 1 4.911 0.0 . 1 . . 432 . A 15 DG H3' . 34877 1 118 . 1 . 1 15 15 DG H8 H 1 7.499 0.0 . 1 . . 364 . A 15 DG H8 . 34877 1 119 . 1 . 1 15 15 DG C5 C 13 119.016 0.0 . 1 . . 58 . A 15 DG C5 . 34877 1 120 . 1 . 1 15 15 DG C8 C 13 141.844 . . 1 . . 57 . A 15 DG C8 . 34877 1 121 . 1 . 1 16 16 DG H1 H 1 11.369 0.0 . 1 . . 471 . A 16 DG H1 . 34877 1 122 . 1 . 1 16 16 DG H1' H 1 5.923 0.0 . 1 . . 367 . A 16 DG H1' . 34877 1 123 . 1 . 1 16 16 DG H2' H 1 2.349 0.001 . 1 . . 434 . A 16 DG H2' . 34877 1 124 . 1 . 1 16 16 DG H2'' H 1 2.720 0.001 . 1 . . 435 . A 16 DG H2'' . 34877 1 125 . 1 . 1 16 16 DG H3' H 1 4.907 0.0 . 1 . . 433 . A 16 DG H3' . 34877 1 126 . 1 . 1 16 16 DG H8 H 1 7.711 0.001 . 1 . . 366 . A 16 DG H8 . 34877 1 127 . 1 . 1 16 16 DG C5 C 13 116.604 0.0 . 1 . . 62 . A 16 DG C5 . 34877 1 128 . 1 . 1 16 16 DG C8 C 13 137.383 . . 1 . . 61 . A 16 DG C8 . 34877 1 129 . 1 . 1 17 17 DG H1 H 1 10.701 0.0 . 1 . . 479 . A 17 DG H1 . 34877 1 130 . 1 . 1 17 17 DG H1' H 1 6.230 0.001 . 1 . . 369 . A 17 DG H1' . 34877 1 131 . 1 . 1 17 17 DG H2' H 1 2.729 0.001 . 1 . . 438 . A 17 DG H2' . 34877 1 132 . 1 . 1 17 17 DG H2'' H 1 2.680 0.0 . 1 . . 437 . A 17 DG H2'' . 34877 1 133 . 1 . 1 17 17 DG H3' H 1 5.060 0.0 . 1 . . 436 . A 17 DG H3' . 34877 1 134 . 1 . 1 17 17 DG H8 H 1 7.646 0.0 . 1 . . 368 . A 17 DG H8 . 34877 1 135 . 1 . 1 17 17 DG C5 C 13 116.534 0.001 . 1 . . 66 . A 17 DG C5 . 34877 1 136 . 1 . 1 17 17 DG C8 C 13 138.255 . . 1 . . 65 . A 17 DG C8 . 34877 1 137 . 1 . 1 18 18 DT H1' H 1 6.437 0.0 . 1 . . 353 . A 18 DT H1' . 34877 1 138 . 1 . 1 18 18 DT H2' H 1 2.412 0.0 . 1 . . 439 . A 18 DT H2' . 34877 1 139 . 1 . 1 18 18 DT H2'' H 1 2.604 . . 1 . . 440 . A 18 DT H2'' . 34877 1 140 . 1 . 1 18 18 DT H3' H 1 4.478 0.0 . 1 . . 442 . A 18 DT H3' . 34877 1 141 . 1 . 1 18 18 DT H6 H 1 7.800 0.0 . 1 . . 352 . A 18 DT H6 . 34877 1 142 . 1 . 1 18 18 DT H71 H 1 1.962 . . 1 . . 441 . A 18 DT H71 . 34877 1 143 . 1 . 1 18 18 DT H72 H 1 1.962 . . 1 . . 441 . A 18 DT H72 . 34877 1 144 . 1 . 1 18 18 DT H73 H 1 1.962 . . 1 . . 441 . A 18 DT H73 . 34877 1 145 . 1 . 1 18 18 DT C6 C 13 140.069 . . 1 . . 173 . A 18 DT C6 . 34877 1 146 . 1 . 1 19 19 DT H1' H 1 6.590 0.0 . 1 . . 355 . A 19 DT H1' . 34877 1 147 . 1 . 1 19 19 DT H2' H 1 2.634 0.0 . 1 . . 445 . A 19 DT H2' . 34877 1 148 . 1 . 1 19 19 DT H3' H 1 4.907 0.0 . 1 . . 443 . A 19 DT H3' . 34877 1 149 . 1 . 1 19 19 DT H6 H 1 7.836 0.001 . 1 . . 354 . A 19 DT H6 . 34877 1 150 . 1 . 1 19 19 DT H71 H 1 2.080 0.0 . 1 . . 444 . A 19 DT H71 . 34877 1 151 . 1 . 1 19 19 DT H72 H 1 2.080 0.0 . 1 . . 444 . A 19 DT H72 . 34877 1 152 . 1 . 1 19 19 DT H73 H 1 2.080 0.0 . 1 . . 444 . A 19 DT H73 . 34877 1 153 . 1 . 1 19 19 DT C6 C 13 140.354 . . 1 . . 174 . A 19 DT C6 . 34877 1 154 . 1 . 1 20 20 DG H1 H 1 11.194 0.0 . 1 . . 476 . A 20 DG H1 . 34877 1 155 . 1 . 1 20 20 DG H1' H 1 5.946 0.0 . 1 . . 371 . A 20 DG H1' . 34877 1 156 . 1 . 1 20 20 DG H2' H 1 3.044 0.001 . 1 . . 447 . A 20 DG H2' . 34877 1 157 . 1 . 1 20 20 DG H2'' H 1 2.871 0.0 . 1 . . 446 . A 20 DG H2'' . 34877 1 158 . 1 . 1 20 20 DG H3' H 1 4.907 0.0 . 1 . . 448 . A 20 DG H3' . 34877 1 159 . 1 . 1 20 20 DG H8 H 1 7.244 0.001 . 1 . . 370 . A 20 DG H8 . 34877 1 160 . 1 . 1 20 20 DG C5 C 13 118.506 0.0 . 1 . . 4 . A 20 DG C5 . 34877 1 161 . 1 . 1 20 20 DG C8 C 13 141.139 . . 1 . . 3 . A 20 DG C8 . 34877 1 162 . 1 . 1 21 21 DG H1 H 1 11.469 0.002 . 1 . . 470 . A 21 DG H1 . 34877 1 163 . 1 . 1 21 21 DG H1' H 1 5.772 0.0 . 1 . . 373 . A 21 DG H1' . 34877 1 164 . 1 . 1 21 21 DG H2' H 1 2.524 0.0 . 1 . . 450 . A 21 DG H2' . 34877 1 165 . 1 . 1 21 21 DG H2'' H 1 2.648 0.001 . 1 . . 451 . A 21 DG H2'' . 34877 1 166 . 1 . 1 21 21 DG H3' H 1 5.022 0.0 . 1 . . 449 . A 21 DG H3' . 34877 1 167 . 1 . 1 21 21 DG H8 H 1 7.628 0.0 . 1 . . 372 . A 21 DG H8 . 34877 1 168 . 1 . 1 21 21 DG C5 C 13 116.709 0.0 . 1 . . 72 . A 21 DG C5 . 34877 1 169 . 1 . 1 21 21 DG C8 C 13 138.062 . . 1 . . 7 . A 21 DG C8 . 34877 1 170 . 1 . 1 22 22 DG H1 H 1 11.267 0.001 . 1 . . 73 . A 22 DG H1 . 34877 1 171 . 1 . 1 22 22 DG H1' H 1 6.191 0.001 . 1 . . 375 . A 22 DG H1' . 34877 1 172 . 1 . 1 22 22 DG H2' H 1 2.413 0.0 . 1 . . 452 . A 22 DG H2' . 34877 1 173 . 1 . 1 22 22 DG H2'' H 1 2.678 0.0 . 1 . . 453 . A 22 DG H2'' . 34877 1 174 . 1 . 1 22 22 DG H3' H 1 4.952 0.0 . 1 . . 454 . A 22 DG H3' . 34877 1 175 . 1 . 1 22 22 DG H8 H 1 7.791 0.0 . 1 . . 374 . A 22 DG H8 . 34877 1 176 . 1 . 1 22 22 DG C5 C 13 117.214 0.0 . 1 . . 74 . A 22 DG C5 . 34877 1 177 . 1 . 1 22 22 DG C8 C 13 137.917 . . 1 . . 10 . A 22 DG C8 . 34877 1 178 . 1 . 1 23 23 DT H1' H 1 5.767 0.0 . 1 . . 377 . A 23 DT H1' . 34877 1 179 . 1 . 1 23 23 DT H2' H 1 1.922 0.001 . 1 . . 457 . A 23 DT H2' . 34877 1 180 . 1 . 1 23 23 DT H2'' H 1 2.098 0.0 . 1 . . 458 . A 23 DT H2'' . 34877 1 181 . 1 . 1 23 23 DT H3' H 1 4.732 0.0 . 1 . . 455 . A 23 DT H3' . 34877 1 182 . 1 . 1 23 23 DT H6 H 1 7.177 0.001 . 1 . . 376 . A 23 DT H6 . 34877 1 183 . 1 . 1 23 23 DT H71 H 1 1.381 0.001 . 1 . . 456 . A 23 DT H71 . 34877 1 184 . 1 . 1 23 23 DT H72 H 1 1.381 0.001 . 1 . . 456 . A 23 DT H72 . 34877 1 185 . 1 . 1 23 23 DT H73 H 1 1.381 0.001 . 1 . . 456 . A 23 DT H73 . 34877 1 186 . 1 . 1 23 23 DT C6 C 13 138.360 . . 1 . . 17 . A 23 DT C6 . 34877 1 187 . 1 . 1 24 24 DA H1' H 1 6.043 0.001 . 1 . . 379 . A 24 DA H1' . 34877 1 188 . 1 . 1 24 24 DA H2 H 1 7.659 0.0 . 1 . . 382 . A 24 DA H2 . 34877 1 189 . 1 . 1 24 24 DA H2' H 1 2.347 0.001 . 1 . . 459 . A 24 DA H2' . 34877 1 190 . 1 . 1 24 24 DA H2'' H 1 2.514 . . 1 . . 460 . A 24 DA H2'' . 34877 1 191 . 1 . 1 24 24 DA H3' H 1 4.849 . . 1 . . 461 . A 24 DA H3' . 34877 1 192 . 1 . 1 24 24 DA H8 H 1 8.023 0.0 . 1 . . 378 . A 24 DA H8 . 34877 1 193 . 1 . 1 24 24 DA C2 C 13 155.010 . . 1 . . 180 . A 24 DA C2 . 34877 1 194 . 1 . 1 24 24 DA C8 C 13 141.928 . . 1 . . 18 . A 24 DA C8 . 34877 1 195 . 1 . 1 25 25 DA H1' H 1 6.105 0.0 . 1 . . 381 . A 25 DA H1' . 34877 1 196 . 1 . 1 25 25 DA H2 H 1 7.733 . . 1 . . 383 . A 25 DA H2 . 34877 1 197 . 1 . 1 25 25 DA H2' H 1 2.522 0.001 . 1 . . 464 . A 25 DA H2' . 34877 1 198 . 1 . 1 25 25 DA H2'' H 1 2.347 0.0 . 1 . . 463 . A 25 DA H2'' . 34877 1 199 . 1 . 1 25 25 DA H3' H 1 4.577 0.0 . 1 . . 462 . A 25 DA H3' . 34877 1 200 . 1 . 1 25 25 DA H8 H 1 8.064 0.0 . 1 . . 380 . A 25 DA H8 . 34877 1 201 . 1 . 1 25 25 DA C2 C 13 154.578 . . 1 . . 325 . A 25 DA C2 . 34877 1 202 . 1 . 1 25 25 DA C8 C 13 141.930 . . 1 . . 19 . A 25 DA C8 . 34877 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 34877 _Assigned_chem_shift_list.ID 2 _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' . . . 34877 2 2 '2D 1H-13C HSQC' . . . 34877 2 3 '2D DQF-COSY' . . . 34877 2 4 '2D 1H-13C HMBC' . . . 34877 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 . 1 . 1 1 1 DT H3' H 1 4.308 0.002 . 1 . . 342 . A 1 DT H3' . 34877 2 2 . 1 . 1 4 4 DG H1 H 1 11.242 0.002 . 1 . . 70 . A 4 DG H1 . 34877 2 3 . 1 . 1 5 5 DG H1 H 1 11.647 0.001 . 1 . . 78 . A 5 DG H1 . 34877 2 4 . 1 . 1 6 6 DG H1 H 1 10.947 0.001 . 1 . . 80 . A 6 DG H1 . 34877 2 5 . 1 . 1 9 9 DA C2 C 13 153.221 . . 1 . . 327 . A 9 DA C2 . 34877 2 6 . 1 . 1 10 10 DG H1 H 1 10.839 0.001 . 1 . . 79 . A 10 DG H1 . 34877 2 7 . 1 . 1 11 11 DG H1 H 1 11.312 0.0 . 1 . . 77 . A 11 DG H1 . 34877 2 8 . 1 . 1 12 12 DG H1 H 1 11.858 0.001 . 1 . . 67 . A 12 DG H1 . 34877 2 9 . 1 . 1 15 15 DG H1 H 1 11.277 0.001 . 1 . . 68 . A 15 DG H1 . 34877 2 10 . 1 . 1 16 16 DG H1 H 1 11.370 0.0 . 1 . . 75 . A 16 DG H1 . 34877 2 11 . 1 . 1 17 17 DG H1 H 1 10.701 0.0 . 1 . . 76 . A 17 DG H1 . 34877 2 12 . 1 . 1 20 20 DG H1 H 1 11.194 0.0 . 1 . . 69 . A 20 DG H1 . 34877 2 13 . 1 . 1 21 21 DG H1 H 1 11.471 0.0 . 1 . . 71 . A 21 DG H1 . 34877 2 14 . 1 . 1 22 22 DG H1 H 1 11.268 0.0 . 1 . . 474 . A 22 DG H1 . 34877 2 15 . 1 . 1 25 25 DA H2 H 1 7.506 0.0 . 1 . . 324 . A 25 DA H2 . 34877 2 16 . 1 . 1 25 25 DA C2 C 13 154.775 . . 1 . . 178 . A 25 DA C2 . 34877 2 stop_ save_