################################### # 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 53253 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name sortiert _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 TROSY' . . . 53253 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 . . 53253 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 MET H H 1 8.34262 0.03806 . 1 . . . . . 616 MET H . 53253 1 2 . 1 . 1 4 4 MET N N 15 121.443 0.32692 . 1 . . . . . 616 MET N . 53253 1 3 . 1 . 1 5 5 ILE H H 1 8.09416 0.04484 . 1 . . . . . 617 ILE H . 53253 1 4 . 1 . 1 5 5 ILE N N 15 123.991 0.278 . 1 . . . . . 617 ILE N . 53253 1 5 . 1 . 1 6 6 LYS H H 1 8.37829 0.04372 . 1 . . . . . 618 LYS H . 53253 1 6 . 1 . 1 6 6 LYS N N 15 128.383 0.28544 . 1 . . . . . 618 LYS N . 53253 1 7 . 1 . 1 8 8 LYS H H 1 8.43523 0.05281 . 1 . . . . . 620 LYS H . 53253 1 8 . 1 . 1 8 8 LYS N N 15 122.669 0.22963 . 1 . . . . . 620 LYS N . 53253 1 9 . 1 . 1 9 9 GLY H H 1 8.36595 0.03993 . 1 . . . . . 621 GLY H . 53253 1 10 . 1 . 1 9 9 GLY N N 15 110.756 0.24688 . 1 . . . . . 621 GLY N . 53253 1 11 . 1 . 1 10 10 ASP H H 1 8.18278 0.04324 . 1 . . . . . 622 ASP H . 53253 1 12 . 1 . 1 10 10 ASP N N 15 121.132 0.3513 . 1 . . . . . 622 ASP N . 53253 1 13 . 1 . 1 11 11 LYS H H 1 8.2297 0.05716 . 1 . . . . . 623 LYS H . 53253 1 14 . 1 . 1 11 11 LYS N N 15 122.148 0.28068 . 1 . . . . . 623 LYS N . 53253 1 15 . 1 . 1 12 12 GLN H H 1 8.27977 0.0455 . 1 . . . . . 624 GLN H . 53253 1 16 . 1 . 1 12 12 GLN N N 15 123.036 0.34171 . 1 . . . . . 624 GLN N . 53253 1 17 . 1 . 1 14 14 GLU H H 1 8.3698 0.05806 . 1 . . . . . 626 GLU H . 53253 1 18 . 1 . 1 14 14 GLU N N 15 123.766 0.37544 . 1 . . . . . 626 GLU N . 53253 1 19 . 1 . 1 15 15 TYR H H 1 8.1702 0.04663 . 1 . . . . . 627 TYR H . 53253 1 20 . 1 . 1 15 15 TYR N N 15 121.721 0.21621 . 1 . . . . . 627 TYR N . 53253 1 21 . 1 . 1 18 18 LEU H H 1 8.0997 0.05313 . 1 . . . . . 630 LEU H . 53253 1 22 . 1 . 1 18 18 LEU N N 15 123.769 0.46873 . 1 . . . . . 630 LEU N . 53253 1 23 . 1 . 1 19 19 ASP H H 1 8.28496 0.04937 . 1 . . . . . 631 ASP H . 53253 1 24 . 1 . 1 19 19 ASP N N 15 122.109 0.32557 . 1 . . . . . 631 ASP N . 53253 1 25 . 1 . 1 20 20 LEU H H 1 8.08288 0.0419 . 1 . . . . . 632 LEU H . 53253 1 26 . 1 . 1 20 20 LEU N N 15 123.469 0.43911 . 1 . . . . . 632 LEU N . 53253 1 27 . 1 . 1 21 21 ASP H H 1 8.28435 0.04387 . 1 . . . . . 633 ASP H . 53253 1 28 . 1 . 1 21 21 ASP N N 15 120.962 0.46873 . 1 . . . . . 633 ASP N . 53253 1 29 . 1 . 1 22 22 SER H H 1 8.13492 0.04034 . 1 . . . . . 634 SER H . 53253 1 30 . 1 . 1 22 22 SER N N 15 117.173 0.3662 . 1 . . . . . 634 SER N . 53253 1 31 . 1 . 1 23 23 GLY H H 1 8.4246 0.04724 . 1 . . . . . 635 GLY H . 53253 1 32 . 1 . 1 23 23 GLY N N 15 111.352 0.33827 . 1 . . . . . 635 GLY N . 53253 1 33 . 1 . 1 24 24 LYS H H 1 7.8817 0.04734 . 1 . . . . . 636 LYS H . 53253 1 34 . 1 . 1 24 24 LYS N N 15 120.831 0.36261 . 1 . . . . . 636 LYS N . 53253 1 35 . 1 . 1 25 25 SER H H 1 8.42865 0.03557 . 1 . . . . . 637 SER H . 53253 1 36 . 1 . 1 25 25 SER N N 15 118.767 0.30263 . 1 . . . . . 637 SER N . 53253 1 37 . 1 . 1 32 32 LYS H H 1 8.4782 0.04622 . 1 . . . . . 644 LYS H . 53253 1 38 . 1 . 1 32 32 LYS N N 15 124.366 0.33535 . 1 . . . . . 644 LYS N . 53253 1 39 . 1 . 1 33 33 SER H H 1 8.44408 0.04364 . 1 . . . . . 645 SER H . 53253 1 40 . 1 . 1 33 33 SER N N 15 118.378 0.36997 . 1 . . . . . 645 SER N . 53253 1 41 . 1 . 1 34 34 SER H H 1 8.38195 0.04169 . 1 . . . . . 646 SER H . 53253 1 42 . 1 . 1 34 34 SER N N 15 118.904 0.33392 . 1 . . . . . 646 SER N . 53253 1 43 . 1 . 1 35 35 GLY H H 1 8.40294 0.04724 . 1 . . . . . 647 GLY H . 53253 1 44 . 1 . 1 35 35 GLY N N 15 111.551 0.19547 . 1 . . . . . 647 GLY N . 53253 1 45 . 1 . 1 36 36 SER H H 1 8.28609 0.03583 . 1 . . . . . 648 SER H . 53253 1 46 . 1 . 1 36 36 SER N N 15 116.522 0.28987 . 1 . . . . . 648 SER N . 53253 1 47 . 1 . 1 37 37 GLY H H 1 8.4813 0.04889 . 1 . . . . . 649 GLY H . 53253 1 48 . 1 . 1 37 37 GLY N N 15 111.921 0.29876 . 1 . . . . . 649 GLY N . 53253 1 49 . 1 . 1 39 39 SER H H 1 8.22843 0.03435 . 1 . . . . . 651 SER H . 53253 1 50 . 1 . 1 39 39 SER N N 15 119.495 0.33335 . 1 . . . . . 651 SER N . 53253 1 51 . 1 . 1 40 40 VAL H H 1 8.1422 0.0513 . 1 . . . . . 652 VAL H . 53253 1 52 . 1 . 1 40 40 VAL N N 15 122.932 0.3115 . 1 . . . . . 652 VAL N . 53253 1 53 . 1 . 1 41 41 ALA H H 1 8.2608 0.04087 . 1 . . . . . 653 ALA H . 53253 1 54 . 1 . 1 41 41 ALA N N 15 127.952 0.31739 . 1 . . . . . 653 ALA N . 53253 1 55 . 1 . 1 42 42 ASP H H 1 8.1483 0.04752 . 1 . . . . . 654 ASP H . 53253 1 56 . 1 . 1 42 42 ASP N N 15 120.347 0.2678 . 1 . . . . . 654 ASP N . 53253 1 57 . 1 . 1 43 43 GLU H H 1 8.18844 0.04663 . 1 . . . . . 655 GLU H . 53253 1 58 . 1 . 1 43 43 GLU N N 15 121.930 0.19765 . 1 . . . . . 655 GLU N . 53253 1 59 . 1 . 1 44 44 ARG H H 1 8.41994 0.04865 . 1 . . . . . 656 ARG H . 53253 1 60 . 1 . 1 44 44 ARG N N 15 123.158 0.30622 . 1 . . . . . 656 ARG N . 53253 1 61 . 1 . 1 45 45 VAL H H 1 8.06002 0.04684 . 1 . . . . . 657 VAL H . 53253 1 62 . 1 . 1 45 45 VAL N N 15 121.824 0.25734 . 1 . . . . . 657 VAL N . 53253 1 63 . 1 . 1 46 46 ASP H H 1 8.30508 0.04599 . 1 . . . . . 658 ASP H . 53253 1 64 . 1 . 1 46 46 ASP N N 15 124.358 0.34058 . 1 . . . . . 658 ASP N . 53253 1 65 . 1 . 1 47 47 TYR H H 1 7.93892 0.04927 . 1 . . . . . 659 TYR H . 53253 1 66 . 1 . 1 47 47 TYR N N 15 121.201 0.32325 . 1 . . . . . 659 TYR N . 53253 1 67 . 1 . 1 48 48 VAL H H 1 7.952 0.04885 . 1 . . . . . 660 VAL H . 53253 1 68 . 1 . 1 48 48 VAL N N 15 124.015 0.26127 . 1 . . . . . 660 VAL N . 53253 1 69 . 1 . 1 49 49 VAL H H 1 8.16253 0.04226 . 1 . . . . . 661 VAL H . 53253 1 70 . 1 . 1 49 49 VAL N N 15 126.293 0.32608 . 1 . . . . . 661 VAL N . 53253 1 71 . 1 . 1 50 50 VAL H H 1 8.24801 0.038 . 1 . . . . . 662 VAL H . 53253 1 72 . 1 . 1 50 50 VAL N N 15 126.073 0.24915 . 1 . . . . . 662 VAL N . 53253 1 73 . 1 . 1 51 51 ASP H H 1 8.36754 0.03702 . 1 . . . . . 663 ASP H . 53253 1 74 . 1 . 1 51 51 ASP N N 15 124.900 0.31353 . 1 . . . . . 663 ASP N . 53253 1 75 . 1 . 1 53 53 GLN H H 1 8.34769 0.04583 . 1 . . . . . 665 GLN H . 53253 1 76 . 1 . 1 53 53 GLN N N 15 120.684 0.34775 . 1 . . . . . 665 GLN N . 53253 1 77 . 1 . 1 54 54 LYS H H 1 8.13505 0.04865 . 1 . . . . . 666 LYS H . 53253 1 78 . 1 . 1 54 54 LYS N N 15 122.270 0.46261 . 1 . . . . . 666 LYS N . 53253 1 79 . 1 . 1 55 55 THR H H 1 7.99506 0.04939 . 1 . . . . . 667 THR H . 53253 1 80 . 1 . 1 55 55 THR N N 15 116.048 0.31154 . 1 . . . . . 667 THR N . 53253 1 81 . 1 . 1 56 56 LEU H H 1 8.09811 0.04242 . 1 . . . . . 668 LEU H . 53253 1 82 . 1 . 1 56 56 LEU N N 15 125.026 0.29391 . 1 . . . . . 668 LEU N . 53253 1 83 . 1 . 1 57 57 ALA H H 1 8.06259 0.04446 . 1 . . . . . 669 ALA H . 53253 1 84 . 1 . 1 57 57 ALA N N 15 124.968 0.33659 . 1 . . . . . 669 ALA N . 53253 1 85 . 1 . 1 58 58 LEU H H 1 7.98848 0.04954 . 1 . . . . . 670 LEU H . 53253 1 86 . 1 . 1 58 58 LEU N N 15 121.706 0.3488 . 1 . . . . . 670 LEU N . 53253 1 87 . 1 . 1 59 59 LYS H H 1 8.1642 0.04586 . 1 . . . . . 671 LYS H . 53253 1 88 . 1 . 1 59 59 LYS N N 15 122.515 0.32581 . 1 . . . . . 671 LYS N . 53253 1 89 . 1 . 1 60 60 SER H H 1 8.26145 0.06451 . 1 . . . . . 672 SER H . 53253 1 90 . 1 . 1 60 60 SER N N 15 117.070 0.21988 . 1 . . . . . 672 SER N . 53253 1 91 . 1 . 1 61 61 THR H H 1 8.09951 0.0444 . 1 . . . . . 673 THR H . 53253 1 92 . 1 . 1 61 61 THR N N 15 116.683 0.32575 . 1 . . . . . 673 THR N . 53253 1 93 . 1 . 1 62 62 ARG H H 1 8.16911 0.03692 . 1 . . . . . 674 ARG H . 53253 1 94 . 1 . 1 62 62 ARG N N 15 123.423 0.2593 . 1 . . . . . 674 ARG N . 53253 1 95 . 1 . 1 63 63 GLU H H 1 8.39473 0.05281 . 1 . . . . . 675 GLU H . 53253 1 96 . 1 . 1 63 63 GLU N N 15 122.237 0.25139 . 1 . . . . . 675 GLU N . 53253 1 97 . 1 . 1 64 64 ALA H H 1 8.15966 0.04314 . 1 . . . . . 676 ALA H . 53253 1 98 . 1 . 1 64 64 ALA N N 15 125.115 0.33127 . 1 . . . . . 676 ALA N . 53253 1 99 . 1 . 1 65 65 TRP H H 1 8.02595 0.03921 . 1 . . . . . 677 TRP H . 53253 1 100 . 1 . 1 65 65 TRP N N 15 120.992 0.23887 . 1 . . . . . 677 TRP N . 53253 1 101 . 1 . 1 66 66 THR H H 1 7.82158 0.03997 . 1 . . . . . 678 THR H . 53253 1 102 . 1 . 1 66 66 THR N N 15 116.451 0.29931 . 1 . . . . . 678 THR N . 53253 1 103 . 1 . 1 67 67 ASP H H 1 8.05994 0.04642 . 1 . . . . . 679 ASP H . 53253 1 104 . 1 . 1 67 67 ASP N N 15 122.696 0.32186 . 1 . . . . . 679 ASP N . 53253 1 105 . 1 . 1 68 68 GLY H H 1 8.24445 0.04582 . 1 . . . . . 680 GLY H . 53253 1 106 . 1 . 1 68 68 GLY N N 15 109.816 0.31628 . 1 . . . . . 680 GLY N . 53253 1 107 . 1 . 1 69 69 ARG H H 1 7.94212 0.04751 . 1 . . . . . 681 ARG H . 53253 1 108 . 1 . 1 69 69 ARG N N 15 120.904 0.28124 . 1 . . . . . 681 ARG N . 53253 1 109 . 1 . 1 70 70 GLN H H 1 8.39343 0.05281 . 1 . . . . . 682 GLN H . 53253 1 110 . 1 . 1 70 70 GLN N N 15 121.992 0.22964 . 1 . . . . . 682 GLN N . 53253 1 111 . 1 . 1 71 71 SER H H 1 8.3348 0.04046 . 1 . . . . . 683 SER H . 53253 1 112 . 1 . 1 71 71 SER N N 15 118.101 0.27207 . 1 . . . . . 683 SER N . 53253 1 113 . 1 . 1 72 72 THR H H 1 8.17998 0.06862 . 1 . . . . . 684 THR H . 53253 1 114 . 1 . 1 72 72 THR N N 15 116.297 0.34548 . 1 . . . . . 684 THR N . 53253 1 115 . 1 . 1 73 73 GLU H H 1 8.33746 0.05098 . 1 . . . . . 685 GLU H . 53253 1 116 . 1 . 1 73 73 GLU N N 15 123.549 0.47545 . 1 . . . . . 685 GLU N . 53253 1 117 . 1 . 1 74 74 SER H H 1 8.23505 0.06451 . 1 . . . . . 686 SER H . 53253 1 118 . 1 . 1 74 74 SER N N 15 117.256 0.31999 . 1 . . . . . 686 SER N . 53253 1 119 . 1 . 1 75 75 GLU H H 1 8.30844 0.04597 . 1 . . . . . 687 GLU H . 53253 1 120 . 1 . 1 75 75 GLU N N 15 123.381 0.34828 . 1 . . . . . 687 GLU N . 53253 1 121 . 1 . 1 76 76 THR H H 1 8.2288 0.03754 . 1 . . . . . 688 THR H . 53253 1 122 . 1 . 1 76 76 THR N N 15 119.078 0.3463 . 1 . . . . . 688 THR N . 53253 1 123 . 1 . 1 78 78 ALA H H 1 8.35948 0.03738 . 1 . . . . . 690 ALA H . 53253 1 124 . 1 . 1 78 78 ALA N N 15 125.310 0.31828 . 1 . . . . . 690 ALA N . 53253 1 125 . 1 . 1 79 79 LYS H H 1 8.23608 0.04757 . 1 . . . . . 691 LYS H . 53253 1 126 . 1 . 1 79 79 LYS N N 15 121.396 0.32741 . 1 . . . . . 691 LYS N . 53253 1 127 . 1 . 1 80 80 SER H H 1 8.28241 0.04587 . 1 . . . . . 692 SER H . 53253 1 128 . 1 . 1 80 80 SER N N 15 118.280 0.34244 . 1 . . . . . 692 SER N . 53253 1 129 . 1 . 1 81 81 VAL H H 1 8.09323 0.04446 . 1 . . . . . 693 VAL H . 53253 1 130 . 1 . 1 81 81 VAL N N 15 122.308 0.3388 . 1 . . . . . 693 VAL N . 53253 1 131 . 1 . 1 82 82 LYS H H 1 7.89121 0.03688 . 1 . . . . . 694 LYS H . 53253 1 132 . 1 . 1 82 82 LYS N N 15 130.459 0.31768 . 1 . . . . . 694 LYS N . 53253 1 stop_ save_