################################### # 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 51110 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shift_list_1 _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-15N HSQC' . . . 51110 1 2 '3D HNCO' . . . 51110 1 3 '3D HNCACO' . . . 51110 1 4 '3D HNCACB' . . . 51110 1 5 '3D CBCACONH' . . . 51110 1 6 '3D 1H-15N NOESY' . . . 51110 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 . . 51110 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 4 4 GLU H H 1 8.353 . . 1 . . . . . 682 GLU H . 51110 1 2 . 1 . 1 4 4 GLU N N 15 120.338 . . 1 . . . . . 682 GLU N . 51110 1 3 . 1 . 1 5 5 ASP H H 1 8.330 . . 1 . . . . . 683 ASP H . 51110 1 4 . 1 . 1 5 5 ASP N N 15 120.822 . . 1 . . . . . 683 ASP N . 51110 1 5 . 1 . 1 6 6 THR H H 1 7.788 . . 1 . . . . . 684 THR H . 51110 1 6 . 1 . 1 6 6 THR N N 15 110.522 . . 1 . . . . . 684 THR N . 51110 1 7 . 1 . 1 7 7 CYS H H 1 9.132 . . 1 . . . . . 685 CYS H . 51110 1 8 . 1 . 1 7 7 CYS N N 15 117.862 . . 1 . . . . . 685 CYS N . 51110 1 9 . 1 . 1 9 9 ILE H H 1 8.973 . . 1 . . . . . 687 ILE H . 51110 1 10 . 1 . 1 9 9 ILE N N 15 120.124 . . 1 . . . . . 687 ILE N . 51110 1 11 . 1 . 1 10 10 ARG H H 1 8.876 . . 1 . . . . . 688 ARG H . 51110 1 12 . 1 . 1 10 10 ARG N N 15 120.175 . . 1 . . . . . 688 ARG N . 51110 1 13 . 1 . 1 11 11 ILE H H 1 9.418 . . 1 . . . . . 689 ILE H . 51110 1 14 . 1 . 1 11 11 ILE N N 15 120.349 . . 1 . . . . . 689 ILE N . 51110 1 15 . 1 . 1 13 13 VAL H H 1 8.416 . . 1 . . . . . 691 VAL H . 51110 1 16 . 1 . 1 13 13 VAL N N 15 120.273 . . 1 . . . . . 691 VAL N . 51110 1 17 . 1 . 1 14 14 GLU H H 1 8.484 . . 1 . . . . . 692 GLU H . 51110 1 18 . 1 . 1 14 14 GLU N N 15 125.384 . . 1 . . . . . 692 GLU N . 51110 1 19 . 1 . 1 15 15 ASP H H 1 8.550 . . 1 . . . . . 693 ASP H . 51110 1 20 . 1 . 1 15 15 ASP N N 15 121.966 . . 1 . . . . . 693 ASP N . 51110 1 21 . 1 . 1 17 17 ASN H H 1 9.430 . . 1 . . . . . 695 ASN H . 51110 1 22 . 1 . 1 17 17 ASN N N 15 117.358 . . 1 . . . . . 695 ASN N . 51110 1 23 . 1 . 1 20 20 MET H H 1 8.168 . . 1 . . . . . 698 MET H . 51110 1 24 . 1 . 1 20 20 MET N N 15 119.932 . . 1 . . . . . 698 MET N . 51110 1 25 . 1 . 1 22 22 LYS H H 1 8.387 . . 1 . . . . . 700 LYS H . 51110 1 26 . 1 . 1 22 22 LYS N N 15 120.539 . . 1 . . . . . 700 LYS N . 51110 1 27 . 1 . 1 23 23 SER H H 1 8.694 . . 1 . . . . . 701 SER H . 51110 1 28 . 1 . 1 23 23 SER N N 15 118.515 . . 1 . . . . . 701 SER N . 51110 1 29 . 1 . 1 24 24 ILE H H 1 9.073 . . 1 . . . . . 702 ILE H . 51110 1 30 . 1 . 1 24 24 ILE N N 15 119.736 . . 1 . . . . . 702 ILE N . 51110 1 31 . 1 . 1 25 25 MET H H 1 8.460 . . 1 . . . . . 703 MET H . 51110 1 32 . 1 . 1 25 25 MET N N 15 122.914 . . 1 . . . . . 703 MET N . 51110 1 33 . 1 . 1 26 26 LEU H H 1 9.150 . . 1 . . . . . 704 LEU H . 51110 1 34 . 1 . 1 26 26 LEU N N 15 127.545 . . 1 . . . . . 704 LEU N . 51110 1 35 . 1 . 1 27 27 THR H H 1 8.895 . . 1 . . . . . 705 THR H . 51110 1 36 . 1 . 1 27 27 THR N N 15 114.968 . . 1 . . . . . 705 THR N . 51110 1 37 . 1 . 1 28 28 SER H H 1 8.200 . . 1 . . . . . 706 SER H . 51110 1 38 . 1 . 1 28 28 SER N N 15 115.462 . . 1 . . . . . 706 SER N . 51110 1 39 . 1 . 1 29 29 GLN H H 1 7.592 . . 1 . . . . . 707 GLN H . 51110 1 40 . 1 . 1 29 29 GLN N N 15 117.435 . . 1 . . . . . 707 GLN N . 51110 1 41 . 1 . 1 30 30 ASP H H 1 7.031 . . 1 . . . . . 708 ASP H . 51110 1 42 . 1 . 1 30 30 ASP N N 15 119.006 . . 1 . . . . . 708 ASP N . 51110 1 43 . 1 . 1 31 31 LYS H H 1 8.965 . . 1 . . . . . 709 LYS H . 51110 1 44 . 1 . 1 31 31 LYS N N 15 124.467 . . 1 . . . . . 709 LYS N . 51110 1 45 . 1 . 1 32 32 THR H H 1 8.319 . . 1 . . . . . 710 THR H . 51110 1 46 . 1 . 1 32 32 THR N N 15 116.338 . . 1 . . . . . 710 THR N . 51110 1 47 . 1 . 1 34 34 ALA H H 1 7.272 . . 1 . . . . . 712 ALA H . 51110 1 48 . 1 . 1 34 34 ALA N N 15 118.785 . . 1 . . . . . 712 ALA N . 51110 1 49 . 1 . 1 35 35 VAL H H 1 7.526 . . 1 . . . . . 713 VAL H . 51110 1 50 . 1 . 1 35 35 VAL N N 15 119.958 . . 1 . . . . . 713 VAL N . 51110 1 51 . 1 . 1 36 36 ILE H H 1 8.442 . . 1 . . . . . 714 ILE H . 51110 1 52 . 1 . 1 36 36 ILE N N 15 119.970 . . 1 . . . . . 714 ILE N . 51110 1 53 . 1 . 1 37 37 GLN H H 1 8.107 . . 1 . . . . . 715 GLN H . 51110 1 54 . 1 . 1 37 37 GLN N N 15 117.746 . . 1 . . . . . 715 GLN N . 51110 1 55 . 1 . 1 38 38 ARG H H 1 7.888 . . 1 . . . . . 716 ARG H . 51110 1 56 . 1 . 1 38 38 ARG N N 15 119.693 . . 1 . . . . . 716 ARG N . 51110 1 57 . 1 . 1 39 39 ALA H H 1 8.606 . . 1 . . . . . 717 ALA H . 51110 1 58 . 1 . 1 39 39 ALA N N 15 121.690 . . 1 . . . . . 717 ALA N . 51110 1 59 . 1 . 1 40 40 MET H H 1 8.683 . . 1 . . . . . 718 MET H . 51110 1 60 . 1 . 1 40 40 MET N N 15 117.540 . . 1 . . . . . 718 MET N . 51110 1 61 . 1 . 1 41 41 LEU H H 1 7.801 . . 1 . . . . . 719 LEU H . 51110 1 62 . 1 . 1 41 41 LEU N N 15 118.702 . . 1 . . . . . 719 LEU N . 51110 1 63 . 1 . 1 42 42 LYS H H 1 7.760 . . 1 . . . . . 720 LYS H . 51110 1 64 . 1 . 1 42 42 LYS N N 15 120.125 . . 1 . . . . . 720 LYS N . 51110 1 65 . 1 . 1 43 43 HIS H H 1 7.740 . . 1 . . . . . 721 HIS H . 51110 1 66 . 1 . 1 43 43 HIS N N 15 115.325 . . 1 . . . . . 721 HIS N . 51110 1 67 . 1 . 1 44 44 ASN H H 1 7.949 . . 1 . . . . . 722 ASN H . 51110 1 68 . 1 . 1 44 44 ASN N N 15 116.374 . . 1 . . . . . 722 ASN N . 51110 1 69 . 1 . 1 45 45 LEU H H 1 8.363 . . 1 . . . . . 723 LEU H . 51110 1 70 . 1 . 1 45 45 LEU N N 15 119.027 . . 1 . . . . . 723 LEU N . 51110 1 71 . 1 . 1 47 47 SER H H 1 8.431 . . 1 . . . . . 725 SER H . 51110 1 72 . 1 . 1 47 47 SER N N 15 117.754 . . 1 . . . . . 725 SER N . 51110 1 73 . 1 . 1 48 48 ASP H H 1 8.128 . . 1 . . . . . 726 ASP H . 51110 1 74 . 1 . 1 48 48 ASP N N 15 124.097 . . 1 . . . . . 726 ASP N . 51110 1 75 . 1 . 1 53 53 TYR H H 1 8.218 . . 1 . . . . . 731 TYR H . 51110 1 76 . 1 . 1 53 53 TYR N N 15 119.659 . . 1 . . . . . 731 TYR N . 51110 1 77 . 1 . 1 54 54 GLU H H 1 8.423 . . 1 . . . . . 732 GLU H . 51110 1 78 . 1 . 1 54 54 GLU N N 15 122.136 . . 1 . . . . . 732 GLU N . 51110 1 79 . 1 . 1 55 55 LEU H H 1 8.291 . . 1 . . . . . 733 LEU H . 51110 1 80 . 1 . 1 55 55 LEU N N 15 122.369 . . 1 . . . . . 733 LEU N . 51110 1 81 . 1 . 1 56 56 VAL H H 1 8.019 . . 1 . . . . . 734 VAL H . 51110 1 82 . 1 . 1 56 56 VAL N N 15 127.353 . . 1 . . . . . 734 VAL N . 51110 1 83 . 1 . 1 57 57 GLN H H 1 9.837 . . 1 . . . . . 735 GLN H . 51110 1 84 . 1 . 1 57 57 GLN N N 15 128.340 . . 1 . . . . . 735 GLN N . 51110 1 85 . 1 . 1 58 58 VAL H H 1 8.645 . . 1 . . . . . 736 VAL H . 51110 1 86 . 1 . 1 58 58 VAL N N 15 129.585 . . 1 . . . . . 736 VAL N . 51110 1 87 . 1 . 1 59 59 ILE H H 1 7.795 . . 1 . . . . . 737 ILE H . 51110 1 88 . 1 . 1 59 59 ILE N N 15 127.638 . . 1 . . . . . 737 ILE N . 51110 1 89 . 1 . 1 60 60 SER H H 1 8.480 . . 1 . . . . . 738 SER H . 51110 1 90 . 1 . 1 60 60 SER N N 15 114.333 . . 1 . . . . . 738 SER N . 51110 1 91 . 1 . 1 61 61 GLU H H 1 8.931 . . 1 . . . . . 739 GLU H . 51110 1 92 . 1 . 1 61 61 GLU N N 15 118.114 . . 1 . . . . . 739 GLU N . 51110 1 93 . 1 . 1 62 62 ASP H H 1 8.233 . . 1 . . . . . 740 ASP H . 51110 1 94 . 1 . 1 62 62 ASP N N 15 115.076 . . 1 . . . . . 740 ASP N . 51110 1 95 . 1 . 1 63 63 LYS H H 1 7.437 . . 1 . . . . . 741 LYS H . 51110 1 96 . 1 . 1 63 63 LYS N N 15 120.131 . . 1 . . . . . 741 LYS N . 51110 1 97 . 1 . 1 64 64 GLU H H 1 8.579 . . 1 . . . . . 742 GLU H . 51110 1 98 . 1 . 1 64 64 GLU N N 15 122.771 . . 1 . . . . . 742 GLU N . 51110 1 99 . 1 . 1 65 65 LEU H H 1 8.913 . . 1 . . . . . 743 LEU H . 51110 1 100 . 1 . 1 65 65 LEU N N 15 124.454 . . 1 . . . . . 743 LEU N . 51110 1 101 . 1 . 1 66 66 VAL H H 1 8.971 . . 1 . . . . . 744 VAL H . 51110 1 102 . 1 . 1 66 66 VAL N N 15 128.924 . . 1 . . . . . 744 VAL N . 51110 1 103 . 1 . 1 67 67 ILE H H 1 9.020 . . 1 . . . . . 745 ILE H . 51110 1 104 . 1 . 1 67 67 ILE N N 15 131.665 . . 1 . . . . . 745 ILE N . 51110 1 105 . 1 . 1 69 69 ASP H H 1 8.909 . . 1 . . . . . 747 ASP H . 51110 1 106 . 1 . 1 69 69 ASP N N 15 123.475 . . 1 . . . . . 747 ASP N . 51110 1 107 . 1 . 1 70 70 SER H H 1 7.832 . . 1 . . . . . 748 SER H . 51110 1 108 . 1 . 1 70 70 SER N N 15 108.747 . . 1 . . . . . 748 SER N . 51110 1 109 . 1 . 1 71 71 ALA H H 1 7.464 . . 1 . . . . . 749 ALA H . 51110 1 110 . 1 . 1 71 71 ALA N N 15 123.442 . . 1 . . . . . 749 ALA N . 51110 1 111 . 1 . 1 72 72 ASN H H 1 8.445 . . 1 . . . . . 750 ASN H . 51110 1 112 . 1 . 1 72 72 ASN N N 15 117.203 . . 1 . . . . . 750 ASN N . 51110 1 113 . 1 . 1 73 73 VAL H H 1 7.394 . . 1 . . . . . 751 VAL H . 51110 1 114 . 1 . 1 73 73 VAL N N 15 126.685 . . 1 . . . . . 751 VAL N . 51110 1 115 . 1 . 1 74 74 PHE H H 1 9.799 . . 1 . . . . . 752 PHE H . 51110 1 116 . 1 . 1 74 74 PHE N N 15 118.568 . . 1 . . . . . 752 PHE N . 51110 1 117 . 1 . 1 75 75 TYR H H 1 7.313 . . 1 . . . . . 753 TYR H . 51110 1 118 . 1 . 1 75 75 TYR N N 15 112.136 . . 1 . . . . . 753 TYR N . 51110 1 119 . 1 . 1 76 76 ALA H H 1 7.894 . . 1 . . . . . 754 ALA H . 51110 1 120 . 1 . 1 76 76 ALA N N 15 122.099 . . 1 . . . . . 754 ALA N . 51110 1 121 . 1 . 1 77 77 MET H H 1 7.880 . . 1 . . . . . 755 MET H . 51110 1 122 . 1 . 1 77 77 MET N N 15 114.393 . . 1 . . . . . 755 MET N . 51110 1 123 . 1 . 1 78 78 ASN H H 1 9.915 . . 1 . . . . . 756 ASN H . 51110 1 124 . 1 . 1 78 78 ASN N N 15 121.155 . . 1 . . . . . 756 ASN N . 51110 1 125 . 1 . 1 79 79 SER H H 1 8.649 . . 1 . . . . . 757 SER H . 51110 1 126 . 1 . 1 79 79 SER N N 15 119.425 . . 1 . . . . . 757 SER N . 51110 1 127 . 1 . 1 80 80 GLN H H 1 8.600 . . 1 . . . . . 758 GLN H . 51110 1 128 . 1 . 1 80 80 GLN N N 15 119.350 . . 1 . . . . . 758 GLN N . 51110 1 129 . 1 . 1 81 81 VAL H H 1 6.989 . . 1 . . . . . 759 VAL H . 51110 1 130 . 1 . 1 81 81 VAL N N 15 112.763 . . 1 . . . . . 759 VAL N . 51110 1 131 . 1 . 1 82 82 ASN H H 1 7.952 . . 1 . . . . . 760 ASN H . 51110 1 132 . 1 . 1 82 82 ASN N N 15 115.829 . . 1 . . . . . 760 ASN N . 51110 1 133 . 1 . 1 83 83 PHE H H 1 8.516 . . 1 . . . . . 761 PHE H . 51110 1 134 . 1 . 1 83 83 PHE N N 15 125.310 . . 1 . . . . . 761 PHE N . 51110 1 135 . 1 . 1 84 84 ASP H H 1 7.566 . . 1 . . . . . 762 ASP H . 51110 1 136 . 1 . 1 84 84 ASP N N 15 121.808 . . 1 . . . . . 762 ASP N . 51110 1 137 . 1 . 1 85 85 PHE H H 1 9.360 . . 1 . . . . . 763 PHE H . 51110 1 138 . 1 . 1 85 85 PHE N N 15 119.777 . . 1 . . . . . 763 PHE N . 51110 1 139 . 1 . 1 86 86 ILE H H 1 9.984 . . 1 . . . . . 764 ILE H . 51110 1 140 . 1 . 1 86 86 ILE N N 15 120.352 . . 1 . . . . . 764 ILE N . 51110 1 141 . 1 . 1 87 87 LEU H H 1 8.476 . . 1 . . . . . 765 LEU H . 51110 1 142 . 1 . 1 87 87 LEU N N 15 124.794 . . 1 . . . . . 765 LEU N . 51110 1 143 . 1 . 1 88 88 ARG H H 1 8.844 . . 1 . . . . . 766 ARG H . 51110 1 144 . 1 . 1 88 88 ARG N N 15 123.287 . . 1 . . . . . 766 ARG N . 51110 1 145 . 1 . 1 89 89 LYS H H 1 8.986 . . 1 . . . . . 767 LYS H . 51110 1 146 . 1 . 1 89 89 LYS N N 15 125.212 . . 1 . . . . . 767 LYS N . 51110 1 147 . 1 . 1 90 90 LYS H H 1 8.454 . . 1 . . . . . 768 LYS H . 51110 1 148 . 1 . 1 90 90 LYS N N 15 124.006 . . 1 . . . . . 768 LYS N . 51110 1 149 . 1 . 1 91 91 ASN H H 1 8.651 . . 1 . . . . . 769 ASN H . 51110 1 150 . 1 . 1 91 91 ASN N N 15 120.166 . . 1 . . . . . 769 ASN N . 51110 1 151 . 1 . 1 92 92 SER H H 1 8.328 . . 1 . . . . . 770 SER H . 51110 1 152 . 1 . 1 92 92 SER N N 15 116.973 . . 1 . . . . . 770 SER N . 51110 1 stop_ save_