################################### # 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 34723 _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-13C HSQC aromatic' . . . 34723 1 2 '2D 1H-1H NOESY' . . . 34723 1 3 '2D 1H-1H COSY' . . . 34723 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 GNG H1 H 1 11.590 0.001 . 1 . . 524 . A 1 GNG HN1 . 34723 1 2 . 1 . 1 1 1 GNG H1' H 1 6.041 0.004 . 1 . . 539 . A 1 GNG H1' . 34723 1 3 . 1 . 1 1 1 GNG H2' H 1 2.899 0.003 . 1 . . 547 . A 1 GNG H2' . 34723 1 4 . 1 . 1 1 1 GNG H2'' H 1 3.129 0.001 . 1 . . 546 . A 1 GNG H2'' . 34723 1 5 . 1 . 1 1 1 GNG H3' H 1 4.966 0.001 . 1 . . 596 . A 1 GNG H3' . 34723 1 6 . 1 . 1 1 1 GNG H8 H 1 7.400 0.001 . 1 . . 538 . A 1 GNG H8 . 34723 1 7 . 1 . 1 1 1 GNG C8 C 13 140.186 . . 1 . . 614 . A 1 GNG C8 . 34723 1 8 . 1 . 1 2 2 BGM H1 H 1 11.261 0.002 . 1 . . 525 . A 2 BGM H1 . 34723 1 9 . 1 . 1 2 2 BGM H1' H 1 5.975 0.003 . 1 . . 585 . A 2 BGM H1' . 34723 1 10 . 1 . 1 2 2 BGM H2' H 1 3.122 0.003 . 1 . . 584 . A 2 BGM H2' . 34723 1 11 . 1 . 1 2 2 BGM H2'' H 1 2.124 0.003 . 1 . . 586 . A 2 BGM H2'' . 34723 1 12 . 1 . 1 2 2 BGM H3' H 1 5.083 0.003 . 1 . . 591 . A 2 BGM H3' . 34723 1 13 . 1 . 1 3 3 DC H1' H 1 6.242 0.004 . 1 . . 515 . A 3 DC H1' . 34723 1 14 . 1 . 1 3 3 DC H2' H 1 2.110 0.007 . 1 . . 550 . A 3 DC H2' . 34723 1 15 . 1 . 1 3 3 DC H2'' H 1 2.526 0.007 . 1 . . 549 . A 3 DC H2'' . 34723 1 16 . 1 . 1 3 3 DC H3' H 1 4.745 0.001 . 1 . . 590 . A 3 DC H3' . 34723 1 17 . 1 . 1 3 3 DC H5 H 1 6.123 0.0 . 1 . . 548 . A 3 DC H5 . 34723 1 18 . 1 . 1 3 3 DC H6 H 1 7.969 0.002 . 1 . . 516 . A 3 DC H6 . 34723 1 19 . 1 . 1 3 3 DC C6 C 13 144.168 . . 1 . . 617 . A 3 DC C6 . 34723 1 20 . 1 . 1 4 4 DT H1' H 1 5.812 0.005 . 1 . . 513 . A 4 DT H1' . 34723 1 21 . 1 . 1 4 4 DT H2' H 1 1.489 0.006 . 1 . . 544 . A 4 DT H2' . 34723 1 22 . 1 . 1 4 4 DT H2'' H 1 1.928 0.007 . 1 . . 545 . A 4 DT H2'' . 34723 1 23 . 1 . 1 4 4 DT H3' H 1 4.660 0.001 . 1 . . 589 . A 4 DT H3' . 34723 1 24 . 1 . 1 4 4 DT H6 H 1 7.106 0.002 . 1 . . 514 . A 4 DT H6 . 34723 1 25 . 1 . 1 4 4 DT H71 H 1 1.518 0.008 . 1 . . 543 . A 4 DT H71 . 34723 1 26 . 1 . 1 4 4 DT H72 H 1 1.518 0.008 . 1 . . 543 . A 4 DT H72 . 34723 1 27 . 1 . 1 4 4 DT H73 H 1 1.518 0.008 . 1 . . 543 . A 4 DT H73 . 34723 1 28 . 1 . 1 4 4 DT C6 C 13 139.063 . . 1 . . 613 . A 4 DT C6 . 34723 1 29 . 1 . 1 5 5 DA H1' H 1 5.642 0.004 . 1 . . 512 . A 5 DA H1' . 34723 1 30 . 1 . 1 5 5 DA H2 H 1 7.758 0.002 . 1 . . 535 . A 5 DA H2 . 34723 1 31 . 1 . 1 5 5 DA H2' H 1 2.563 0.004 . 1 . . 552 . A 5 DA H2' . 34723 1 32 . 1 . 1 5 5 DA H2'' H 1 2.564 0.005 . 1 . . 551 . A 5 DA H2'' . 34723 1 33 . 1 . 1 5 5 DA H3' H 1 4.873 0.002 . 1 . . 595 . A 5 DA H3' . 34723 1 34 . 1 . 1 5 5 DA H8 H 1 8.084 0.001 . 1 . . 511 . A 5 DA H8 . 34723 1 35 . 1 . 1 5 5 DA C2 C 13 154.812 . . 1 . . 629 . A 5 DA C2 . 34723 1 36 . 1 . 1 5 5 DA C8 C 13 142.189 . . 1 . . 618 . A 5 DA C8 . 34723 1 37 . 1 . 1 6 6 DG H1 H 1 11.410 0.003 . 1 . . 532 . A 6 DG H1 . 34723 1 38 . 1 . 1 6 6 DG H1' H 1 5.953 0.003 . 1 . . 518 . A 6 DG H1' . 34723 1 39 . 1 . 1 6 6 DG H2' H 1 2.684 0.002 . 1 . . 555 . A 6 DG H2' . 34723 1 40 . 1 . 1 6 6 DG H2'' H 1 2.897 0.003 . 1 . . 556 . A 6 DG H2'' . 34723 1 41 . 1 . 1 6 6 DG H3' H 1 4.964 0.001 . 1 . . 594 . A 6 DG H3' . 34723 1 42 . 1 . 1 6 6 DG H8 H 1 7.933 0.002 . 1 . . 517 . A 6 DG H8 . 34723 1 43 . 1 . 1 6 6 DG C8 C 13 137.893 . . 1 . . 624 . A 6 DG C8 . 34723 1 44 . 1 . 1 7 7 DG H1 H 1 11.212 0.002 . 1 . . 533 . A 7 DG H1 . 34723 1 45 . 1 . 1 7 7 DG H1' H 1 6.101 0.002 . 1 . . 520 . A 7 DG H1' . 34723 1 46 . 1 . 1 7 7 DG H2' H 1 2.560 0.002 . 1 . . 558 . A 7 DG H2' . 34723 1 47 . 1 . 1 7 7 DG H2'' H 1 2.846 0.002 . 1 . . 557 . A 7 DG H2'' . 34723 1 48 . 1 . 1 7 7 DG H3' H 1 4.813 0.001 . 1 . . 597 . A 7 DG H3' . 34723 1 49 . 1 . 1 7 7 DG H8 H 1 7.453 0.001 . 1 . . 519 . A 7 DG H8 . 34723 1 50 . 1 . 1 7 7 DG C8 C 13 136.955 . . 1 . . 611 . A 7 DG C8 . 34723 1 51 . 1 . 1 8 8 DG H1 H 1 10.670 0.001 . 1 . . 534 . A 8 DG H1 . 34723 1 52 . 1 . 1 8 8 DG H1' H 1 6.409 0.003 . 1 . . 522 . A 8 DG H1' . 34723 1 53 . 1 . 1 8 8 DG H2' H 1 2.692 0.006 . 1 . . 561 . A 8 DG H2' . 34723 1 54 . 1 . 1 8 8 DG H2'' H 1 2.645 0.002 . 1 . . 560 . A 8 DG H2'' . 34723 1 55 . 1 . 1 8 8 DG H3' H 1 5.094 0.0 . 1 . . 598 . A 8 DG H3' . 34723 1 56 . 1 . 1 8 8 DG H8 H 1 7.817 0.001 . 1 . . 521 . A 8 DG H8 . 34723 1 57 . 1 . 1 8 8 DG C8 C 13 138.100 . . 1 . . 627 . A 8 DG C8 . 34723 1 58 . 1 . 1 9 9 DT H1' H 1 6.504 0.003 . 1 . . 563 . A 9 DT H1' . 34723 1 59 . 1 . 1 9 9 DT H2' H 1 2.430 0.004 . 1 . . 571 . A 9 DT H2' . 34723 1 60 . 1 . 1 9 9 DT H2'' H 1 2.675 0.004 . 1 . . 572 . A 9 DT H2'' . 34723 1 61 . 1 . 1 9 9 DT H3' H 1 5.128 0.002 . 1 . . 602 . A 9 DT H3' . 34723 1 62 . 1 . 1 9 9 DT H6 H 1 7.850 0.001 . 1 . . 562 . A 9 DT H6 . 34723 1 63 . 1 . 1 9 9 DT H71 H 1 1.959 . . 1 . . 566 . A 9 DT H71 . 34723 1 64 . 1 . 1 9 9 DT H72 H 1 1.959 . . 1 . . 566 . A 9 DT H72 . 34723 1 65 . 1 . 1 9 9 DT H73 H 1 1.959 . . 1 . . 566 . A 9 DT H73 . 34723 1 66 . 1 . 1 9 9 DT C6 C 13 139.896 . . 1 . . 620 . A 9 DT C6 . 34723 1 67 . 1 . 1 10 10 DG H1 H 1 11.629 0.002 . 1 . . 507 . A 10 DG H1 . 34723 1 68 . 1 . 1 10 10 DG H1' H 1 6.146 0.004 . 1 . . 527 . A 10 DG H1' . 34723 1 69 . 1 . 1 10 10 DG H2' H 1 2.420 0.003 . 1 . . 565 . A 10 DG H2' . 34723 1 70 . 1 . 1 10 10 DG H2'' H 1 2.954 0.003 . 1 . . 564 . A 10 DG H2'' . 34723 1 71 . 1 . 1 10 10 DG H3' H 1 5.141 . . 1 . . 592 . A 10 DG H3' . 34723 1 72 . 1 . 1 10 10 DG H8 H 1 8.013 0.001 . 1 . . 526 . A 10 DG H8 . 34723 1 73 . 1 . 1 10 10 DG C8 C 13 137.976 . . 1 . . 623 . A 10 DG C8 . 34723 1 74 . 1 . 1 11 11 DG H1 H 1 11.417 0.002 . 1 . . 508 . A 11 DG H1 . 34723 1 75 . 1 . 1 11 11 DG H1' H 1 6.120 0.003 . 1 . . 529 . A 11 DG H1' . 34723 1 76 . 1 . 1 11 11 DG H2' H 1 2.650 0.004 . 1 . . 567 . A 11 DG H2' . 34723 1 77 . 1 . 1 11 11 DG H2'' H 1 2.892 0.002 . 1 . . 568 . A 11 DG H2'' . 34723 1 78 . 1 . 1 11 11 DG H3' H 1 5.085 0.001 . 1 . . 593 . A 11 DG H3' . 34723 1 79 . 1 . 1 11 11 DG H8 H 1 7.921 0.001 . 1 . . 528 . A 11 DG H8 . 34723 1 80 . 1 . 1 11 11 DG C8 C 13 138.219 . . 1 . . 625 . A 11 DG C8 . 34723 1 81 . 1 . 1 12 12 DG H1 H 1 11.149 0.001 . 1 . . 509 . A 12 DG H1 . 34723 1 82 . 1 . 1 12 12 DG H1' H 1 6.490 0.002 . 1 . . 531 . A 12 DG H1' . 34723 1 83 . 1 . 1 12 12 DG H2' H 1 2.741 0.003 . 1 . . 569 . A 12 DG H2' . 34723 1 84 . 1 . 1 12 12 DG H2'' H 1 2.615 0.002 . 1 . . 570 . A 12 DG H2'' . 34723 1 85 . 1 . 1 12 12 DG H3' H 1 5.102 0.001 . 1 . . 603 . A 12 DG H3' . 34723 1 86 . 1 . 1 12 12 DG H8 H 1 7.828 0.001 . 1 . . 530 . A 12 DG H8 . 34723 1 87 . 1 . 1 12 12 DG C8 C 13 137.619 . . 1 . . 626 . A 12 DG C8 . 34723 1 88 . 1 . 1 13 13 DT H1' H 1 6.497 0.001 . 1 . . 577 . A 13 DT H1' . 34723 1 89 . 1 . 1 13 13 DT H2' H 1 2.426 0.002 . 1 . . 574 . A 13 DT H2' . 34723 1 90 . 1 . 1 13 13 DT H2'' H 1 2.668 0.003 . 1 . . 575 . A 13 DT H2'' . 34723 1 91 . 1 . 1 13 13 DT H3' H 1 5.119 0.002 . 1 . . 605 . A 13 DT H3' . 34723 1 92 . 1 . 1 13 13 DT H6 H 1 7.838 0.002 . 1 . . 573 . A 13 DT H6 . 34723 1 93 . 1 . 1 13 13 DT H71 H 1 1.959 . . 1 . . 576 . A 13 DT H71 . 34723 1 94 . 1 . 1 13 13 DT H72 H 1 1.959 . . 1 . . 576 . A 13 DT H72 . 34723 1 95 . 1 . 1 13 13 DT H73 H 1 1.959 . . 1 . . 576 . A 13 DT H73 . 34723 1 96 . 1 . 1 13 13 DT C6 C 13 139.879 . . 1 . . 619 . A 13 DT C6 . 34723 1 97 . 1 . 1 14 14 DG H1 H 1 11.379 0.001 . 1 . . 542 . A 14 DG H1 . 34723 1 98 . 1 . 1 14 14 DG H1' H 1 6.130 0.002 . 1 . . 510 . A 14 DG H1' . 34723 1 99 . 1 . 1 14 14 DG H2' H 1 2.400 0.004 . 1 . . 579 . A 14 DG H2' . 34723 1 100 . 1 . 1 14 14 DG H2'' H 1 2.946 . . 1 . . 578 . A 14 DG H2'' . 34723 1 101 . 1 . 1 14 14 DG H3' H 1 5.170 0.006 . 1 . . 601 . A 14 DG H3' . 34723 1 102 . 1 . 1 14 14 DG H8 H 1 8.048 0.001 . 1 . . 506 . A 14 DG H8 . 34723 1 103 . 1 . 1 14 14 DG C8 C 13 138.578 . . 1 . . 621 . A 14 DG C8 . 34723 1 104 . 1 . 1 15 15 DG H1 H 1 11.413 0.001 . 1 . . 541 . A 15 DG H1 . 34723 1 105 . 1 . 1 15 15 DG H1' H 1 6.087 0.003 . 1 . . 502 . A 15 DG H1' . 34723 1 106 . 1 . 1 15 15 DG H2' H 1 2.737 0.004 . 1 . . 504 . A 15 DG H2' . 34723 1 107 . 1 . 1 15 15 DG H2'' H 1 2.723 0.003 . 1 . . 503 . A 15 DG H2'' . 34723 1 108 . 1 . 1 15 15 DG H3' H 1 5.094 0.004 . 1 . . 600 . A 15 DG H3' . 34723 1 109 . 1 . 1 15 15 DG H8 H 1 8.046 0.001 . 1 . . 505 . A 15 DG H8 . 34723 1 110 . 1 . 1 15 15 DG C8 C 13 138.202 . . 1 . . 622 . A 15 DG C8 . 34723 1 111 . 1 . 1 16 16 DG H1 H 1 11.223 0.004 . 1 . . 540 . A 16 DG H1 . 34723 1 112 . 1 . 1 16 16 DG H1' H 1 6.194 0.002 . 1 . . 495 . A 16 DG H1' . 34723 1 113 . 1 . 1 16 16 DG H2' H 1 2.491 0.002 . 1 . . 500 . A 16 DG H2' . 34723 1 114 . 1 . 1 16 16 DG H2'' H 1 2.865 0.003 . 1 . . 501 . A 16 DG H2'' . 34723 1 115 . 1 . 1 16 16 DG H3' H 1 4.954 0.002 . 1 . . 599 . A 16 DG H3' . 34723 1 116 . 1 . 1 16 16 DG H8 H 1 7.543 0.002 . 1 . . 496 . A 16 DG H8 . 34723 1 117 . 1 . 1 16 16 DG C8 C 13 136.585 . . 1 . . 610 . A 16 DG C8 . 34723 1 118 . 1 . 1 17 17 DT H1' H 1 5.928 0.003 . 1 . . 494 . A 17 DT H1' . 34723 1 119 . 1 . 1 17 17 DT H2' H 1 2.029 0.002 . 1 . . 498 . A 17 DT H2' . 34723 1 120 . 1 . 1 17 17 DT H2'' H 1 2.317 0.0 . 1 . . 499 . A 17 DT H2'' . 34723 1 121 . 1 . 1 17 17 DT H3' H 1 4.686 0.0 . 1 . . 606 . A 17 DT H3' . 34723 1 122 . 1 . 1 17 17 DT H6 H 1 7.224 0.001 . 1 . . 493 . A 17 DT H6 . 34723 1 123 . 1 . 1 17 17 DT H71 H 1 1.650 0.002 . 1 . . 497 . A 17 DT H71 . 34723 1 124 . 1 . 1 17 17 DT H72 H 1 1.650 0.002 . 1 . . 497 . A 17 DT H72 . 34723 1 125 . 1 . 1 17 17 DT H73 H 1 1.650 0.002 . 1 . . 497 . A 17 DT H73 . 34723 1 126 . 1 . 1 17 17 DT C6 C 13 138.484 . . 1 . . 612 . A 17 DT C6 . 34723 1 127 . 1 . 1 18 18 DC H1' H 1 5.893 0.004 . 1 . . 490 . A 18 DC H1' . 34723 1 128 . 1 . 1 18 18 DC H2' H 1 1.865 0.004 . 1 . . 581 . A 18 DC H2' . 34723 1 129 . 1 . 1 18 18 DC H2'' H 1 2.256 0.0 . 1 . . 580 . A 18 DC H2'' . 34723 1 130 . 1 . 1 18 18 DC H3' H 1 4.535 0.002 . 1 . . 608 . A 18 DC H3' . 34723 1 131 . 1 . 1 18 18 DC H5 H 1 5.866 0.002 . 1 . . 492 . A 18 DC H5 . 34723 1 132 . 1 . 1 18 18 DC H6 H 1 7.570 0.003 . 1 . . 491 . A 18 DC H6 . 34723 1 133 . 1 . 1 18 18 DC C6 C 13 143.831 . . 1 . . 616 . A 18 DC C6 . 34723 1 134 . 1 . 1 19 19 DA H1' H 1 5.738 0.003 . 1 . . 488 . A 19 DA H1' . 34723 1 135 . 1 . 1 19 19 DA H2 H 1 7.321 0.001 . 1 . . 489 . A 19 DA H2 . 34723 1 136 . 1 . 1 19 19 DA H2' H 1 1.750 0.004 . 1 . . 582 . A 19 DA H2' . 34723 1 137 . 1 . 1 19 19 DA H2'' H 1 2.331 0.001 . 1 . . 583 . A 19 DA H2'' . 34723 1 138 . 1 . 1 19 19 DA H3' H 1 4.665 0.002 . 1 . . 607 . A 19 DA H3' . 34723 1 139 . 1 . 1 19 19 DA H8 H 1 7.689 0.001 . 1 . . 487 . A 19 DA H8 . 34723 1 140 . 1 . 1 19 19 DA C2 C 13 152.944 . . 1 . . 630 . A 19 DA C2 . 34723 1 141 . 1 . 1 19 19 DA C8 C 13 140.651 . . 1 . . 628 . A 19 DA C8 . 34723 1 142 . 1 . 1 20 20 DG H1 H 1 10.739 0.001 . 1 . . 523 . A 20 DG H1 . 34723 1 143 . 1 . 1 20 20 DG H1' H 1 6.242 0.003 . 1 . . 537 . A 20 DG H1' . 34723 1 144 . 1 . 1 20 20 DG H2' H 1 3.269 0.004 . 1 . . 553 . A 20 DG H2' . 34723 1 145 . 1 . 1 20 20 DG H2'' H 1 2.505 0.0 . 1 . . 554 . A 20 DG H2'' . 34723 1 146 . 1 . 1 20 20 DG H3' H 1 4.778 0.002 . 1 . . 609 . A 20 DG H3' . 34723 1 147 . 1 . 1 20 20 DG H8 H 1 7.432 0.001 . 1 . . 536 . A 20 DG H8 . 34723 1 148 . 1 . 1 20 20 DG C8 C 13 140.351 . . 1 . . 615 . A 20 DG C8 . 34723 1 stop_ save_