################################### # 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 18719 _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' . . . 18719 1 2 '3D CBCA(CO)NH' . . . 18719 1 3 '3D HNCACB' . . . 18719 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 3 3 LYS H H 1 8.171 0.100 . 1 . . . . 724 LYS HN . 18719 1 2 . 1 1 3 3 LYS N N 15 120.236 0.300 . 1 . . . . 724 LYS N . 18719 1 3 . 1 1 4 4 ALA H H 1 8.273 0.100 . 1 . . . . 725 ALA HN . 18719 1 4 . 1 1 4 4 ALA N N 15 125.356 0.300 . 1 . . . . 725 ALA N . 18719 1 5 . 1 1 5 5 LEU H H 1 8.180 0.100 . 1 . . . . 726 LEU HN . 18719 1 6 . 1 1 5 5 LEU N N 15 121.874 0.300 . 1 . . . . 726 LEU N . 18719 1 7 . 1 1 6 6 ILE H H 1 7.961 0.100 . 1 . . . . 727 ILE HN . 18719 1 8 . 1 1 6 6 ILE N N 15 121.408 0.300 . 1 . . . . 727 ILE N . 18719 1 9 . 1 1 7 7 HIS H H 1 8.438 0.100 . 1 . . . . 728 HIS HN . 18719 1 10 . 1 1 7 7 HIS N N 15 123.703 0.300 . 1 . . . . 728 HIS N . 18719 1 11 . 1 1 8 8 LEU H H 1 8.218 0.100 . 1 . . . . 729 LEU HN . 18719 1 12 . 1 1 8 8 LEU N N 15 124.315 0.300 . 1 . . . . 729 LEU N . 18719 1 13 . 1 1 9 9 SER H H 1 8.308 0.100 . 1 . . . . 730 SER HN . 18719 1 14 . 1 1 9 9 SER N N 15 115.534 0.300 . 1 . . . . 730 SER N . 18719 1 15 . 1 1 10 10 ASP H H 1 8.194 0.100 . 1 . . . . 731 ASP HN . 18719 1 16 . 1 1 10 10 ASP N N 15 122.153 0.300 . 1 . . . . 731 ASP N . 18719 1 17 . 1 1 11 11 LEU H H 1 8.240 0.100 . 1 . . . . 732 LEU HN . 18719 1 18 . 1 1 11 11 LEU N N 15 120.556 0.300 . 1 . . . . 732 LEU N . 18719 1 19 . 1 1 12 12 ARG H H 1 8.139 0.100 . 1 . . . . 733 ARG HN . 18719 1 20 . 1 1 12 12 ARG N N 15 122.922 0.300 . 1 . . . . 733 ARG N . 18719 1 21 . 1 1 13 13 GLU H H 1 8.036 0.100 . 1 . . . . 734 GLU HN . 18719 1 22 . 1 1 13 13 GLU N N 15 121.333 0.300 . 1 . . . . 734 GLU N . 18719 1 23 . 1 1 14 14 TYR H H 1 8.081 0.100 . 1 . . . . 735 TYR HN . 18719 1 24 . 1 1 14 14 TYR N N 15 121.145 0.300 . 1 . . . . 735 TYR N . 18719 1 25 . 1 1 15 15 ARG H H 1 8.147 0.100 . 1 . . . . 736 ARG HN . 18719 1 26 . 1 1 15 15 ARG N N 15 121.534 0.300 . 1 . . . . 736 ARG N . 18719 1 27 . 1 1 16 16 ARG H H 1 8.253 0.100 . 1 . . . . 737 ARG HN . 18719 1 28 . 1 1 16 16 ARG N N 15 120.381 0.300 . 1 . . . . 737 ARG N . 18719 1 29 . 1 1 17 17 PHE H H 1 8.161 0.100 . 1 . . . . 738 PHE HN . 18719 1 30 . 1 1 17 17 PHE N N 15 120.296 0.300 . 1 . . . . 738 PHE N . 18719 1 31 . 1 1 18 18 GLU H H 1 8.180 0.100 . 1 . . . . 739 GLU HN . 18719 1 32 . 1 1 18 18 GLU N N 15 121.534 0.300 . 1 . . . . 739 GLU N . 18719 1 33 . 1 1 20 20 GLU H H 1 8.298 0.100 . 1 . . . . 741 GLU HN . 18719 1 34 . 1 1 20 20 GLU N N 15 120.582 0.300 . 1 . . . . 741 GLU N . 18719 1 35 . 1 1 21 21 LYS H H 1 8.151 0.100 . 1 . . . . 742 LYS HN . 18719 1 36 . 1 1 21 21 LYS N N 15 121.025 0.300 . 1 . . . . 742 LYS N . 18719 1 37 . 1 1 22 22 LEU H H 1 7.987 0.100 . 1 . . . . 743 LEU HN . 18719 1 38 . 1 1 22 22 LEU N N 15 121.806 0.300 . 1 . . . . 743 LEU N . 18719 1 39 . 1 1 23 23 LYS H H 1 8.102 0.100 . 1 . . . . 744 LYS HN . 18719 1 40 . 1 1 23 23 LYS N N 15 121.331 0.300 . 1 . . . . 744 LYS N . 18719 1 41 . 1 1 24 24 SER H H 1 8.140 0.100 . 1 . . . . 745 SER HN . 18719 1 42 . 1 1 24 24 SER N N 15 115.901 0.300 . 1 . . . . 745 SER N . 18719 1 43 . 1 1 25 25 GLN H H 1 8.208 0.100 . 1 . . . . 746 GLN HN . 18719 1 44 . 1 1 25 25 GLN N N 15 121.674 0.300 . 1 . . . . 746 GLN N . 18719 1 45 . 1 1 26 26 TRP H H 1 8.047 0.100 . 1 . . . . 747 TRP HN . 18719 1 46 . 1 1 26 26 TRP HE1 H 1 10.084 0.100 . 1 . . . . 747 TRP HE1 . 18719 1 47 . 1 1 26 26 TRP N N 15 121.436 0.300 . 1 . . . . 747 TRP N . 18719 1 48 . 1 1 26 26 TRP NE1 N 15 129.332 0.300 . 1 . . . . 747 TRP NE1 . 18719 1 49 . 1 1 27 27 ASN H H 1 8.085 0.100 . 1 . . . . 748 ASN HN . 18719 1 50 . 1 1 27 27 ASN N N 15 120.186 0.300 . 1 . . . . 748 ASN N . 18719 1 51 . 1 1 28 28 ASN H H 1 8.134 0.100 . 1 . . . . 749 ASN HN . 18719 1 52 . 1 1 28 28 ASN N N 15 118.869 0.300 . 1 . . . . 749 ASN N . 18719 1 53 . 1 1 29 29 ASP H H 1 8.195 0.100 . 1 . . . . 750 ASP HN . 18719 1 54 . 1 1 29 29 ASP N N 15 119.727 0.300 . 1 . . . . 750 ASP N . 18719 1 55 . 1 1 30 30 ASN H H 1 8.076 0.100 . 1 . . . . 751 ASN HN . 18719 1 56 . 1 1 30 30 ASN N N 15 119.511 0.300 . 1 . . . . 751 ASN N . 18719 1 57 . 1 1 32 32 LEU H H 1 8.069 0.100 . 1 . . . . 753 LEU HN . 18719 1 58 . 1 1 32 32 LEU N N 15 119.630 0.300 . 1 . . . . 753 LEU N . 18719 1 59 . 1 1 33 33 PHE H H 1 7.789 0.100 . 1 . . . . 754 PHE HN . 18719 1 60 . 1 1 33 33 PHE N N 15 119.358 0.300 . 1 . . . . 754 PHE N . 18719 1 61 . 1 1 34 34 LYS H H 1 7.938 0.100 . 1 . . . . 755 LYS HN . 18719 1 62 . 1 1 34 34 LYS N N 15 122.602 0.300 . 1 . . . . 755 LYS N . 18719 1 63 . 1 1 35 35 SER H H 1 8.186 0.100 . 1 . . . . 756 SER HN . 18719 1 64 . 1 1 35 35 SER N N 15 116.933 0.300 . 1 . . . . 756 SER N . 18719 1 65 . 1 1 36 36 ALA H H 1 8.369 0.100 . 1 . . . . 757 ALA HN . 18719 1 66 . 1 1 36 36 ALA N N 15 126.089 0.300 . 1 . . . . 757 ALA N . 18719 1 67 . 1 1 37 37 THR H H 1 8.133 0.100 . 1 . . . . 758 THR HN . 18719 1 68 . 1 1 37 37 THR N N 15 112.902 0.300 . 1 . . . . 758 THR N . 18719 1 69 . 1 1 38 38 THR H H 1 8.103 0.100 . 1 . . . . 759 THR HN . 18719 1 70 . 1 1 38 38 THR N N 15 116.363 0.300 . 1 . . . . 759 THR N . 18719 1 71 . 1 1 39 39 THR H H 1 8.168 0.100 . 1 . . . . 760 THR HN . 18719 1 72 . 1 1 39 39 THR N N 15 117.419 0.300 . 1 . . . . 760 THR N . 18719 1 73 . 1 1 40 40 VAL H H 1 8.145 0.100 . 1 . . . . 761 VAL HN . 18719 1 74 . 1 1 40 40 VAL N N 15 122.782 0.300 . 1 . . . . 761 VAL N . 18719 1 75 . 1 1 41 41 MET H H 1 8.398 0.100 . 1 . . . . 762 MET HN . 18719 1 76 . 1 1 41 41 MET N N 15 124.285 0.300 . 1 . . . . 762 MET N . 18719 1 77 . 1 1 42 42 ASN H H 1 8.410 0.100 . 1 . . . . 763 ASN HN . 18719 1 78 . 1 1 42 42 ASN N N 15 121.213 0.300 . 1 . . . . 763 ASN N . 18719 1 79 . 1 1 44 44 LYS H H 1 8.461 0.100 . 1 . . . . 765 LYS HN . 18719 1 80 . 1 1 44 44 LYS N N 15 122.082 0.300 . 1 . . . . 765 LYS N . 18719 1 81 . 1 1 45 45 PHE H H 1 8.038 0.100 . 1 . . . . 766 PHE HN . 18719 1 82 . 1 1 45 45 PHE N N 15 120.755 0.300 . 1 . . . . 766 PHE N . 18719 1 83 . 1 1 46 46 ALA H H 1 8.071 0.100 . 1 . . . . 767 ALA HN . 18719 1 84 . 1 1 46 46 ALA N N 15 125.101 0.300 . 1 . . . . 767 ALA N . 18719 1 85 . 1 1 47 47 GLU H H 1 8.272 0.100 . 1 . . . . 768 GLU HN . 18719 1 86 . 1 1 47 47 GLU N N 15 120.583 0.300 . 1 . . . . 768 GLU N . 18719 1 87 . 1 1 48 48 SER H H 1 7.910 0.100 . 1 . . . . 769 SER HN . 18719 1 88 . 1 1 48 48 SER N N 15 121.953 0.300 . 1 . . . . 769 SER N . 18719 1 stop_ save_