################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25873 _Assigned_chem_shift_list.ID 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 $chemical_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' . . . 25873 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 GLY H H 1 8.148 0.02 . 1 . . . . 681 G H . 25873 1 2 . 1 1 1 1 GLY N N 15 115.578 0.3 . 1 . . . . 681 G N . 25873 1 3 . 1 1 2 2 SER H H 1 8.344 0.02 . 1 . . . . 682 S H . 25873 1 4 . 1 1 2 2 SER N N 15 115.626 0.3 . 1 . . . . 682 S N . 25873 1 5 . 1 1 5 5 GLN H H 1 8.422 0.02 . 1 . . . . 685 Q H . 25873 1 6 . 1 1 5 5 GLN N N 15 120.856 0.3 . 1 . . . . 685 Q N . 25873 1 7 . 1 1 6 6 LEU H H 1 8.181 0.02 . 1 . . . . 686 L H . 25873 1 8 . 1 1 6 6 LEU N N 15 122.762 0.3 . 1 . . . . 686 L N . 25873 1 9 . 1 1 7 7 SER H H 1 8.307 0.02 . 1 . . . . 687 S H . 25873 1 10 . 1 1 7 7 SER N N 15 116.385 0.3 . 1 . . . . 687 S N . 25873 1 11 . 1 1 9 9 GLN H H 1 8.405 0.02 . 1 . . . . 689 Q H . 25873 1 12 . 1 1 9 9 GLN N N 15 122.289 0.3 . 1 . . . . 689 Q N . 25873 1 13 . 1 1 10 10 ASP H H 1 8.400 0.02 . 1 . . . . 690 D H . 25873 1 14 . 1 1 10 10 ASP N N 15 121.876 0.3 . 1 . . . . 690 D N . 25873 1 15 . 1 1 11 11 LEU H H 1 8.183 0.02 . 1 . . . . 691 L H . 25873 1 16 . 1 1 11 11 LEU N N 15 122.941 0.3 . 1 . . . . 691 L N . 25873 1 17 . 1 1 12 12 GLN H H 1 8.291 0.02 . 1 . . . . 692 Q H . 25873 1 18 . 1 1 12 12 GLN N N 15 119.889 0.3 . 1 . . . . 692 Q N . 25873 1 19 . 1 1 13 13 LEU H H 1 8.016 0.02 . 1 . . . . 693 L H . 25873 1 20 . 1 1 13 13 LEU N N 15 122.237 0.3 . 1 . . . . 693 L N . 25873 1 21 . 1 1 14 14 VAL H H 1 7.943 0.02 . 1 . . . . 694 V H . 25873 1 22 . 1 1 14 14 VAL N N 15 120.717 0.3 . 1 . . . . 694 V N . 25873 1 23 . 1 1 15 15 LYS H H 1 8.326 0.02 . 1 . . . . 695 K H . 25873 1 24 . 1 1 15 15 LYS N N 15 124.807 0.3 . 1 . . . . 695 K N . 25873 1 25 . 1 1 16 16 GLY H H 1 8.345 0.02 . 1 . . . . 696 G H . 25873 1 26 . 1 1 16 16 GLY N N 15 109.980 0.3 . 1 . . . . 696 G N . 25873 1 27 . 1 1 17 17 ALA H H 1 8.218 0.02 . 1 . . . . 697 A H . 25873 1 28 . 1 1 17 17 ALA N N 15 126.152 0.3 . 1 . . . . 697 A N . 25873 1 29 . 1 1 18 18 MET H H 1 8.284 0.02 . 1 . . . . 698 M H . 25873 1 30 . 1 1 18 18 MET N N 15 119.063 0.3 . 1 . . . . 698 M N . 25873 1 31 . 1 1 19 19 ALA H H 1 8.181 0.02 . 1 . . . . 699 A H . 25873 1 32 . 1 1 19 19 ALA N N 15 124.907 0.3 . 1 . . . . 699 A N . 25873 1 33 . 1 1 20 20 ALA H H 1 8.192 0.02 . 1 . . . . 700 A H . 25873 1 34 . 1 1 20 20 ALA N N 15 126.994 0.3 . 1 . . . . 700 A N . 25873 1 35 . 1 1 21 21 THR H H 1 7.926 0.02 . 1 . . . . 701 T H . 25873 1 36 . 1 1 21 21 THR N N 15 112.654 0.3 . 1 . . . . 701 T N . 25873 1 37 . 1 1 22 22 TYR H H 1 8.099 0.02 . 1 . . . . 702 Y H . 25873 1 38 . 1 1 22 22 TYR N N 15 122.317 0.3 . 1 . . . . 702 Y N . 25873 1 39 . 1 1 23 23 SER H H 1 8.098 0.02 . 1 . . . . 703 S H . 25873 1 40 . 1 1 23 23 SER N N 15 117.624 0.3 . 1 . . . . 703 S N . 25873 1 41 . 1 1 24 24 ALA H H 1 8.035 0.02 . 1 . . . . 704 A H . 25873 1 42 . 1 1 24 24 ALA N N 15 120.234 0.3 . 1 . . . . 704 A N . 25873 1 43 . 1 1 25 25 LEU H H 1 7.732 0.02 . 1 . . . . 705 L H . 25873 1 44 . 1 1 25 25 LEU N N 15 126.980 0.3 . 1 . . . . 705 L N . 25873 1 45 . 1 1 26 26 ASN H H 1 8.247 0.02 . 1 . . . . 706 N H . 25873 1 46 . 1 1 26 26 ASN N N 15 118.827 0.3 . 1 . . . . 706 N N . 25873 1 47 . 1 1 27 27 SER H H 1 8.146 0.02 . 1 . . . . 707 S H . 25873 1 48 . 1 1 27 27 SER N N 15 115.867 0.3 . 1 . . . . 707 S N . 25873 1 49 . 1 1 28 28 SER H H 1 8.388 0.02 . 1 . . . . 708 S H . 25873 1 50 . 1 1 28 28 SER N N 15 118.379 0.3 . 1 . . . . 708 S N . 25873 1 51 . 1 1 29 29 LYS H H 1 8.177 0.02 . 1 . . . . 709 K H . 25873 1 52 . 1 1 29 29 LYS N N 15 124.015 0.3 . 1 . . . . 709 K N . 25873 1 53 . 1 1 31 31 THR H H 1 8.310 0.02 . 1 . . . . 711 T H . 25873 1 54 . 1 1 31 31 THR N N 15 117.425 0.3 . 1 . . . . 711 T N . 25873 1 55 . 1 1 33 33 GLN H H 1 8.339 0.02 . 1 . . . . 713 Q H . 25873 1 56 . 1 1 33 33 GLN N N 15 121.142 0.3 . 1 . . . . 713 Q N . 25873 1 57 . 1 1 34 34 LEU H H 1 8.250 0.02 . 1 . . . . 714 L H . 25873 1 58 . 1 1 34 34 LEU N N 15 124.307 0.3 . 1 . . . . 714 L N . 25873 1 59 . 1 1 35 35 LYS H H 1 8.288 0.02 . 1 . . . . 715 K H . 25873 1 60 . 1 1 35 35 LYS N N 15 123.688 0.3 . 1 . . . . 715 K N . 25873 1 61 . 1 1 37 37 ILE H H 1 7.956 0.02 . 1 . . . . 717 I H . 25873 1 62 . 1 1 37 37 ILE N N 15 122.347 0.3 . 1 . . . . 717 I N . 25873 1 63 . 1 1 38 38 GLU H H 1 8.476 0.02 . 1 . . . . 718 E H . 25873 1 64 . 1 1 38 38 GLU N N 15 125.271 0.3 . 1 . . . . 718 E N . 25873 1 65 . 1 1 40 40 SER H H 1 8.354 0.02 . 1 . . . . 720 S H . 25873 1 66 . 1 1 40 40 SER N N 15 117.038 0.3 . 1 . . . . 720 S N . 25873 1 67 . 1 1 41 41 ILE H H 1 8.233 0.02 . 1 . . . . 721 I H . 25873 1 68 . 1 1 41 41 ILE N N 15 121.231 0.3 . 1 . . . . 721 I N . 25873 1 69 . 1 1 43 43 ALA H H 1 8.113 0.02 . 1 . . . . 723 A H . 25873 1 70 . 1 1 43 43 ALA N N 15 123.721 0.3 . 1 . . . . 723 A N . 25873 1 71 . 1 1 44 44 GLN H H 1 8.018 0.02 . 1 . . . . 724 Q H . 25873 1 72 . 1 1 44 44 GLN N N 15 117.936 0.3 . 1 . . . . 724 Q N . 25873 1 73 . 1 1 46 46 ARG H H 1 8.133 0.02 . 1 . . . . 726 R H . 25873 1 74 . 1 1 46 46 ARG N N 15 121.537 0.3 . 1 . . . . 726 R N . 25873 1 75 . 1 1 47 47 VAL H H 1 8.037 0.02 . 1 . . . . 727 V H . 25873 1 76 . 1 1 47 47 VAL N N 15 121.104 0.3 . 1 . . . . 727 V N . 25873 1 77 . 1 1 48 48 ARG H H 1 8.082 0.02 . 1 . . . . 728 R H . 25873 1 78 . 1 1 48 48 ARG N N 15 120.756 0.3 . 1 . . . . 728 R N . 25873 1 79 . 1 1 49 49 LYS H H 1 8.309 0.02 . 1 . . . . 729 K H . 25873 1 80 . 1 1 49 49 LYS N N 15 125.107 0.3 . 1 . . . . 729 K N . 25873 1 81 . 1 1 50 50 LEU H H 1 8.325 0.02 . 1 . . . . 730 L H . 25873 1 82 . 1 1 50 50 LEU N N 15 125.685 0.3 . 1 . . . . 730 L N . 25873 1 83 . 1 1 53 53 THR H H 1 8.022 0.02 . 1 . . . . 733 T H . 25873 1 84 . 1 1 53 53 THR N N 15 122.936 0.3 . 1 . . . . 733 T N . 25873 1 85 . 1 1 54 54 THR H H 1 8.155 0.02 . 1 . . . . 734 T H . 25873 1 86 . 1 1 54 54 THR N N 15 117.060 0.3 . 1 . . . . 734 T N . 25873 1 87 . 1 1 55 55 LEU H H 1 7.920 0.02 . 1 . . . . 735 L H . 25873 1 88 . 1 1 55 55 LEU N N 15 130.640 0.3 . 1 . . . . 735 L N . 25873 1 stop_ save_