################################### # 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 53255 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assignedNSH2 _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' . . . 53255 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 . . 53255 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 8.3124 0.05901 . 1 . . . . . 616 MET H . 53255 1 2 . 1 . 1 4 4 MET N N 15 121.36345 0.4215 . 1 . . . . . 616 MET N . 53255 1 3 . 1 . 1 5 5 ILE H H 1 8.05685 0.05312 . 1 . . . . . 617 ILE H . 53255 1 4 . 1 . 1 5 5 ILE N N 15 123.80437 0.4277 . 1 . . . . . 617 ILE N . 53255 1 5 . 1 . 1 6 6 LYS H H 1 8.33407 0.08056 . 1 . . . . . 618 LYS H . 53255 1 6 . 1 . 1 6 6 LYS N N 15 128.15092 0.65328 . 1 . . . . . 618 LYS N . 53255 1 7 . 1 . 1 8 8 LYS H H 1 8.40636 0.06685 . 1 . . . . . 620 LYS H . 53255 1 8 . 1 . 1 8 8 LYS N N 15 122.60787 0.35313 . 1 . . . . . 620 LYS N . 53255 1 9 . 1 . 1 9 9 GLY H H 1 8.31102 0.09205 . 1 . . . . . 621 GLY H . 53255 1 10 . 1 . 1 9 9 GLY N N 15 110.55193 0.45745 . 1 . . . . . 621 GLY N . 53255 1 11 . 1 . 1 10 10 ASP H H 1 8.1814 0.07722 . 1 . . . . . 622 ASP H . 53255 1 12 . 1 . 1 10 10 ASP N N 15 121.20564 0.47016 . 1 . . . . . 622 ASP N . 53255 1 13 . 1 . 1 11 11 LYS H H 1 8.12341 0.05708 . 1 . . . . . 623 LYS H . 53255 1 14 . 1 . 1 11 11 LYS N N 15 122.14484 0.36517 . 1 . . . . . 623 LYS N . 53255 1 15 . 1 . 1 13 13 VAL H H 1 8.05462 0.05861 . 1 . . . . . 625 VAL H . 53255 1 16 . 1 . 1 13 13 VAL N N 15 120.81808 0.52985 . 1 . . . . . 625 VAL N . 53255 1 17 . 1 . 1 15 15 TYR H H 1 8.52017 0.07256 . 1 . . . . . 627 TYR H . 53255 1 18 . 1 . 1 15 15 TYR N N 15 121.80023 0.38762 . 1 . . . . . 627 TYR N . 53255 1 19 . 1 . 1 16 16 LEU H H 1 8.65342 0.07681 . 1 . . . . . 628 LEU H . 53255 1 20 . 1 . 1 16 16 LEU N N 15 123.70522 0.33508 . 1 . . . . . 628 LEU N . 53255 1 21 . 1 . 1 17 17 ASP H H 1 8.72342 0.07206 . 1 . . . . . 629 ASP H . 53255 1 22 . 1 . 1 17 17 ASP N N 15 124.76669 0.40889 . 1 . . . . . 629 ASP N . 53255 1 23 . 1 . 1 18 18 LEU H H 1 8.59784 0.07352 . 1 . . . . . 630 LEU H . 53255 1 24 . 1 . 1 18 18 LEU N N 15 124.28301 0.39819 . 1 . . . . . 630 LEU N . 53255 1 25 . 1 . 1 19 19 ASP H H 1 8.47876 0.08958 . 1 . . . . . 631 ASP H . 53255 1 26 . 1 . 1 19 19 ASP N N 15 121.11951 0.45593 . 1 . . . . . 631 ASP N . 53255 1 27 . 1 . 1 20 20 LEU H H 1 8.28677 0.07489 . 1 . . . . . 632 LEU H . 53255 1 28 . 1 . 1 20 20 LEU N N 15 124.5265 0.34421 . 1 . . . . . 632 LEU N . 53255 1 29 . 1 . 1 21 21 ASP H H 1 8.38275 0.09343 . 1 . . . . . 633 ASP H . 53255 1 30 . 1 . 1 21 21 ASP N N 15 121.56721 0.52985 . 1 . . . . . 633 ASP N . 53255 1 31 . 1 . 1 22 22 SER H H 1 8.37748 0.04526 . 1 . . . . . 634 SER H . 53255 1 32 . 1 . 1 22 22 SER N N 15 118.00809 0.32318 . 1 . . . . . 634 SER N . 53255 1 33 . 1 . 1 23 23 GLY H H 1 8.53257 0.07185 . 1 . . . . . 635 GLY H . 53255 1 34 . 1 . 1 23 23 GLY N N 15 111.44237 0.70002 . 1 . . . . . 635 GLY N . 53255 1 35 . 1 . 1 24 24 LYS H H 1 8.00784 0.04271 . 1 . . . . . 636 LYS H . 53255 1 36 . 1 . 1 24 24 LYS N N 15 121.15807 0.24144 . 1 . . . . . 636 LYS N . 53255 1 37 . 1 . 1 26 26 THR H H 1 8.12794 0.0755 . 1 . . . . . 638 THR H . 53255 1 38 . 1 . 1 26 26 THR N N 15 119.41726 0.57375 . 1 . . . . . 638 THR N . 53255 1 39 . 1 . 1 29 29 ARG H H 1 8.34052 0.05497 . 1 . . . . . 641 ARG H . 53255 1 40 . 1 . 1 29 29 ARG N N 15 122.22131 0.33049 . 1 . . . . . 641 ARG N . 53255 1 41 . 1 . 1 31 31 GLN H H 1 8.40108 0.0606 . 1 . . . . . 643 GLN H . 53255 1 42 . 1 . 1 31 31 GLN N N 15 123.11757 0.46124 . 1 . . . . . 643 GLN N . 53255 1 43 . 1 . 1 32 32 LYS H H 1 8.4357 0.08559 . 1 . . . . . 644 LYS H . 53255 1 44 . 1 . 1 32 32 LYS N N 15 124.19521 0.63502 . 1 . . . . . 644 LYS N . 53255 1 45 . 1 . 1 33 33 SER H H 1 8.39694 0.09174 . 1 . . . . . 645 SER H . 53255 1 46 . 1 . 1 33 33 SER N N 15 118.29743 0.52985 . 1 . . . . . 645 SER N . 53255 1 47 . 1 . 1 35 35 GLY H H 1 8.39693 0.10209 . 1 . . . . . 647 GLY H . 53255 1 48 . 1 . 1 35 35 GLY N N 15 111.529 0.5099 . 1 . . . . . 647 GLY N . 53255 1 49 . 1 . 1 36 36 SER H H 1 8.26899 0.0796 . 1 . . . . . 648 SER H . 53255 1 50 . 1 . 1 36 36 SER N N 15 116.52035 0.76264 . 1 . . . . . 648 SER N . 53255 1 51 . 1 . 1 37 37 GLY H H 1 8.46707 0.08419 . 1 . . . . . 649 GLY H . 53255 1 52 . 1 . 1 37 37 GLY N N 15 111.90942 0.41912 . 1 . . . . . 649 GLY N . 53255 1 53 . 1 . 1 40 40 VAL H H 1 8.10382 0.0475 . 1 . . . . . 652 VAL H . 53255 1 54 . 1 . 1 40 40 VAL N N 15 122.8324 0.66818 . 1 . . . . . 652 VAL N . 53255 1 55 . 1 . 1 41 41 ALA H H 1 8.22867 0.06799 . 1 . . . . . 653 ALA H . 53255 1 56 . 1 . 1 41 41 ALA N N 15 127.67347 0.97543 . 1 . . . . . 653 ALA N . 53255 1 57 . 1 . 1 42 42 ASP H H 1 8.11736 0.08053 . 1 . . . . . 654 ASP H . 53255 1 58 . 1 . 1 42 42 ASP N N 15 120.24431 0.5309 . 1 . . . . . 654 ASP N . 53255 1 59 . 1 . 1 43 43 GLU H H 1 8.19169 0.05797 . 1 . . . . . 655 GLU H . 53255 1 60 . 1 . 1 43 43 GLU N N 15 121.90221 0.41596 . 1 . . . . . 655 GLU N . 53255 1 61 . 1 . 1 44 44 ARG H H 1 8.28431 0.06143 . 1 . . . . . 656 ARG H . 53255 1 62 . 1 . 1 44 44 ARG N N 15 122.52075 0.39331 . 1 . . . . . 656 ARG N . 53255 1 63 . 1 . 1 46 46 ASP H H 1 8.28927 0.06992 . 1 . . . . . 658 ASP H . 53255 1 64 . 1 . 1 46 46 ASP N N 15 123.88605 0.33644 . 1 . . . . . 658 ASP N . 53255 1 65 . 1 . 1 47 47 TYR H H 1 7.89235 0.07079 . 1 . . . . . 659 TYR H . 53255 1 66 . 1 . 1 47 47 TYR N N 15 121.00396 0.46925 . 1 . . . . . 659 TYR N . 53255 1 67 . 1 . 1 48 48 VAL H H 1 7.93463 0.06992 . 1 . . . . . 660 VAL H . 53255 1 68 . 1 . 1 48 48 VAL N N 15 123.38078 0.19931 . 1 . . . . . 660 VAL N . 53255 1 69 . 1 . 1 49 49 VAL H H 1 8.09312 0.04122 . 1 . . . . . 661 VAL H . 53255 1 70 . 1 . 1 49 49 VAL N N 15 125.61674 0.24647 . 1 . . . . . 661 VAL N . 53255 1 71 . 1 . 1 50 50 VAL H H 1 8.20363 0.04122 . 1 . . . . . 662 VAL H . 53255 1 72 . 1 . 1 50 50 VAL N N 15 125.51622 0.35366 . 1 . . . . . 662 VAL N . 53255 1 73 . 1 . 1 51 51 ASP H H 1 8.20989 0.06992 . 1 . . . . . 663 ASP H . 53255 1 74 . 1 . 1 51 51 ASP N N 15 123.90584 0.30692 . 1 . . . . . 663 ASP N . 53255 1 75 . 1 . 1 53 53 GLN H H 1 8.35896 0.05284 . 1 . . . . . 665 GLN H . 53255 1 76 . 1 . 1 53 53 GLN N N 15 120.70406 0.34767 . 1 . . . . . 665 GLN N . 53255 1 77 . 1 . 1 55 55 THR H H 1 7.99262 0.06094 . 1 . . . . . 667 THR H . 53255 1 78 . 1 . 1 55 55 THR N N 15 116.58672 0.37693 . 1 . . . . . 667 THR N . 53255 1 79 . 1 . 1 57 57 ALA H H 1 8.03164 0.04122 . 1 . . . . . 669 ALA H . 53255 1 80 . 1 . 1 57 57 ALA N N 15 125.07398 0.46254 . 1 . . . . . 669 ALA N . 53255 1 81 . 1 . 1 58 58 LEU H H 1 7.99092 0.07068 . 1 . . . . . 670 LEU H . 53255 1 82 . 1 . 1 58 58 LEU N N 15 121.86427 0.59543 . 1 . . . . . 670 LEU N . 53255 1 83 . 1 . 1 59 59 LYS H H 1 8.17286 0.08912 . 1 . . . . . 671 LYS H . 53255 1 84 . 1 . 1 59 59 LYS N N 15 122.55879 0.46005 . 1 . . . . . 671 LYS N . 53255 1 85 . 1 . 1 60 60 SER H H 1 8.25131 0.02976 . 1 . . . . . 672 SER H . 53255 1 86 . 1 . 1 60 60 SER N N 15 117.27763 0.58201 . 1 . . . . . 672 SER N . 53255 1 87 . 1 . 1 61 61 THR H H 1 8.08835 0.07649 . 1 . . . . . 673 THR H . 53255 1 88 . 1 . 1 61 61 THR N N 15 116.57413 0.43198 . 1 . . . . . 673 THR N . 53255 1 89 . 1 . 1 62 62 ARG H H 1 8.17361 0.07917 . 1 . . . . . 674 ARG H . 53255 1 90 . 1 . 1 62 62 ARG N N 15 123.38551 0.3885 . 1 . . . . . 674 ARG N . 53255 1 91 . 1 . 1 64 64 ALA H H 1 8.14887 0.08566 . 1 . . . . . 676 ALA H . 53255 1 92 . 1 . 1 64 64 ALA N N 15 125.07398 0.64159 . 1 . . . . . 676 ALA N . 53255 1 93 . 1 . 1 65 65 TRP H H 1 8.00783 0.03918 . 1 . . . . . 677 TRP H . 53255 1 94 . 1 . 1 65 65 TRP N N 15 120.88509 0.30857 . 1 . . . . . 677 TRP N . 53255 1 95 . 1 . 1 66 66 THR H H 1 7.80432 0.10125 . 1 . . . . . 678 THR H . 53255 1 96 . 1 . 1 66 66 THR N N 15 116.26057 0.65369 . 1 . . . . . 678 THR N . 53255 1 97 . 1 . 1 67 67 ASP H H 1 8.06613 0.04195 . 1 . . . . . 679 ASP H . 53255 1 98 . 1 . 1 67 67 ASP N N 15 122.82584 0.83392 . 1 . . . . . 679 ASP N . 53255 1 99 . 1 . 1 68 68 GLY H H 1 8.24256 0.07188 . 1 . . . . . 680 GLY H . 53255 1 100 . 1 . 1 68 68 GLY N N 15 109.8278 0.63028 . 1 . . . . . 680 GLY N . 53255 1 101 . 1 . 1 69 69 ARG H H 1 7.96795 0.0566 . 1 . . . . . 681 ARG H . 53255 1 102 . 1 . 1 69 69 ARG N N 15 120.99056 0.35792 . 1 . . . . . 681 ARG N . 53255 1 103 . 1 . 1 70 70 GLN H H 1 8.38841 0.05725 . 1 . . . . . 682 GLN H . 53255 1 104 . 1 . 1 70 70 GLN N N 15 122.01337 0.30475 . 1 . . . . . 682 GLN N . 53255 1 105 . 1 . 1 71 71 SER H H 1 8.32389 0.05663 . 1 . . . . . 683 SER H . 53255 1 106 . 1 . 1 71 71 SER N N 15 118.01386 0.50843 . 1 . . . . . 683 SER N . 53255 1 107 . 1 . 1 72 72 THR H H 1 8.16765 0.08241 . 1 . . . . . 684 THR H . 53255 1 108 . 1 . 1 72 72 THR N N 15 116.26408 0.93762 . 1 . . . . . 684 THR N . 53255 1 109 . 1 . 1 73 73 GLU H H 1 8.34548 0.03644 . 1 . . . . . 685 GLU H . 53255 1 110 . 1 . 1 73 73 GLU N N 15 123.58595 0.43345 . 1 . . . . . 685 GLU N . 53255 1 111 . 1 . 1 74 74 SER H H 1 8.22385 0.04418 . 1 . . . . . 686 SER H . 53255 1 112 . 1 . 1 74 74 SER N N 15 117.14391 0.62973 . 1 . . . . . 686 SER N . 53255 1 113 . 1 . 1 75 75 GLU H H 1 8.31147 0.06981 . 1 . . . . . 687 GLU H . 53255 1 114 . 1 . 1 75 75 GLU N N 15 123.40926 0.58821 . 1 . . . . . 687 GLU N . 53255 1 115 . 1 . 1 76 76 THR H H 1 8.19787 0.08139 . 1 . . . . . 688 THR H . 53255 1 116 . 1 . 1 76 76 THR N N 15 118.79508 0.68349 . 1 . . . . . 688 THR N . 53255 1 117 . 1 . 1 78 78 ALA H H 1 8.3165 0.05202 . 1 . . . . . 690 ALA H . 53255 1 118 . 1 . 1 78 78 ALA N N 15 125.15651 0.71548 . 1 . . . . . 690 ALA N . 53255 1 119 . 1 . 1 79 79 LYS H H 1 8.43593 0.03402 . 1 . . . . . 691 LYS H . 53255 1 120 . 1 . 1 79 79 LYS N N 15 122.24683 0.28253 . 1 . . . . . 691 LYS N . 53255 1 121 . 1 . 1 80 80 SER H H 1 8.24677 0.12585 . 1 . . . . . 692 SER H . 53255 1 122 . 1 . 1 80 80 SER N N 15 118.10078 0.76516 . 1 . . . . . 692 SER N . 53255 1 123 . 1 . 1 81 81 VAL H H 1 8.0806 0.04109 . 1 . . . . . 693 VAL H . 53255 1 124 . 1 . 1 81 81 VAL N N 15 122.12474 0.57323 . 1 . . . . . 693 VAL N . 53255 1 125 . 1 . 1 82 82 LYS H H 1 7.86118 0.06632 . 1 . . . . . 694 LYS H . 53255 1 126 . 1 . 1 82 82 LYS N N 15 130.34091 0.37295 . 1 . . . . . 694 LYS N . 53255 1 stop_ save_