################################### # 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 16218 _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' . . . 16218 1 2 '3D HNCA' . . . 16218 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 $NMRPIPE_and_NMRVIEW . . 16218 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 64 64 HIS H H 1 8.259 . . 1 . . . . 64 HIS H . 16218 1 2 . 1 1 64 64 HIS CA C 13 55.947 . . 1 . . . . 64 HIS CA . 16218 1 3 . 1 1 64 64 HIS N N 15 118.286 . . 1 . . . . 64 HIS N . 16218 1 4 . 1 1 65 65 GLY H H 1 8.367 . . 1 . . . . 65 GLY H . 16218 1 5 . 1 1 65 65 GLY CA C 13 45.654 . . 1 . . . . 65 GLY CA . 16218 1 6 . 1 1 65 65 GLY N N 15 109.592 . . 1 . . . . 65 GLY N . 16218 1 7 . 1 1 66 66 VAL H H 1 8.134 . . 1 . . . . 66 VAL H . 16218 1 8 . 1 1 66 66 VAL CA C 13 62.441 . . 1 . . . . 66 VAL CA . 16218 1 9 . 1 1 66 66 VAL N N 15 119.753 . . 1 . . . . 66 VAL N . 16218 1 10 . 1 1 67 67 THR H H 1 8.456 . . 1 . . . . 67 THR H . 16218 1 11 . 1 1 67 67 THR CA C 13 62.432 . . 1 . . . . 67 THR CA . 16218 1 12 . 1 1 67 67 THR N N 15 120.216 . . 1 . . . . 67 THR N . 16218 1 13 . 1 1 68 68 VAL H H 1 8.402 . . 1 . . . . 68 VAL H . 16218 1 14 . 1 1 68 68 VAL CA C 13 62.521 . . 1 . . . . 68 VAL CA . 16218 1 15 . 1 1 68 68 VAL N N 15 124.534 . . 1 . . . . 68 VAL N . 16218 1 16 . 1 1 69 69 LEU H H 1 8.465 . . 1 . . . . 69 LEU H . 16218 1 17 . 1 1 69 69 LEU CA C 13 55.273 . . 1 . . . . 69 LEU CA . 16218 1 18 . 1 1 69 69 LEU N N 15 126.1 . . 1 . . . . 69 LEU N . 16218 1 19 . 1 1 70 70 THR H H 1 8.218 . . 1 . . . . 70 THR H . 16218 1 20 . 1 1 70 70 THR CA C 13 62.057 . . 1 . . . . 70 THR CA . 16218 1 21 . 1 1 70 70 THR N N 15 115.83 . . 1 . . . . 70 THR N . 16218 1 22 . 1 1 71 71 ALA H H 1 8.45 . . 1 . . . . 71 ALA H . 16218 1 23 . 1 1 71 71 ALA CA C 13 52.952 . . 1 . . . . 71 ALA CA . 16218 1 24 . 1 1 71 71 ALA N N 15 126.557 . . 1 . . . . 71 ALA N . 16218 1 25 . 1 1 72 72 LEU H H 1 8.312 . . 1 . . . . 72 LEU H . 16218 1 26 . 1 1 72 72 LEU CA C 13 55.823 . . 1 . . . . 72 LEU CA . 16218 1 27 . 1 1 72 72 LEU N N 15 121.307 . . 1 . . . . 72 LEU N . 16218 1 28 . 1 1 73 73 GLY H H 1 8.404 . . 1 . . . . 73 GLY H . 16218 1 29 . 1 1 73 73 GLY CA C 13 45.655 . . 1 . . . . 73 GLY CA . 16218 1 30 . 1 1 73 73 GLY N N 15 109.277 . . 1 . . . . 73 GLY N . 16218 1 31 . 1 1 74 74 ALA H H 1 8.085 . . 1 . . . . 74 ALA H . 16218 1 32 . 1 1 74 74 ALA CA C 13 52.833 . . 1 . . . . 74 ALA CA . 16218 1 33 . 1 1 74 74 ALA N N 15 123.637 . . 1 . . . . 74 ALA N . 16218 1 34 . 1 1 75 75 ILE H H 1 8.122 . . 1 . . . . 75 ILE H . 16218 1 35 . 1 1 75 75 ILE CA C 13 61.59 . . 1 . . . . 75 ILE CA . 16218 1 36 . 1 1 75 75 ILE N N 15 120.606 . . 1 . . . . 75 ILE N . 16218 1 37 . 1 1 76 76 LEU H H 1 8.338 . . 1 . . . . 76 LEU H . 16218 1 38 . 1 1 76 76 LEU CA C 13 55.347 . . 1 . . . . 76 LEU CA . 16218 1 39 . 1 1 76 76 LEU N N 15 126.202 . . 1 . . . . 76 LEU N . 16218 1 40 . 1 1 79 79 LYS CA C 13 56.775 . . 1 . . . . 79 LYS CA . 16218 1 41 . 1 1 80 80 GLY H H 1 8.574 . . 1 . . . . 80 GLY H . 16218 1 42 . 1 1 80 80 GLY CA C 13 45.077 . . 1 . . . . 80 GLY CA . 16218 1 43 . 1 1 80 80 GLY N N 15 110.496 . . 1 . . . . 80 GLY N . 16218 1 44 . 1 1 81 81 HIS H H 1 8.372 . . 1 . . . . 81 HIS H . 16218 1 45 . 1 1 81 81 HIS CA C 13 55.992 . . 1 . . . . 81 HIS CA . 16218 1 46 . 1 1 81 81 HIS N N 15 119.062 . . 1 . . . . 81 HIS N . 16218 1 47 . 1 1 82 82 HIS H H 1 8.584 . . 1 . . . . 82 HIS H . 16218 1 48 . 1 1 82 82 HIS CA C 13 55.784 . . 1 . . . . 82 HIS CA . 16218 1 49 . 1 1 82 82 HIS N N 15 121.392 . . 1 . . . . 82 HIS N . 16218 1 50 . 1 1 83 83 GLU H H 1 8.614 . . 1 . . . . 83 GLU H . 16218 1 51 . 1 1 83 83 GLU CA C 13 56.581 . . 1 . . . . 83 GLU CA . 16218 1 52 . 1 1 83 83 GLU N N 15 123.134 . . 1 . . . . 83 GLU N . 16218 1 53 . 1 1 84 84 ALA H H 1 8.507 . . 1 . . . . 84 ALA H . 16218 1 54 . 1 1 84 84 ALA CA C 13 52.55 . . 1 . . . . 84 ALA CA . 16218 1 55 . 1 1 84 84 ALA N N 15 125.026 . . 1 . . . . 84 ALA N . 16218 1 56 . 1 1 85 85 GLU H H 1 8.412 . . 1 . . . . 85 GLU H . 16218 1 57 . 1 1 85 85 GLU CA C 13 56.327 . . 1 . . . . 85 GLU CA . 16218 1 58 . 1 1 85 85 GLU N N 15 120.729 . . 1 . . . . 85 GLU N . 16218 1 59 . 1 1 90 90 ALA CA C 13 52.54 . . 1 . . . . 90 ALA CA . 16218 1 60 . 1 1 91 91 GLN H H 1 8.48 . . 1 . . . . 91 GLN H . 16218 1 61 . 1 1 91 91 GLN CA C 13 55.657 . . 1 . . . . 91 GLN CA . 16218 1 62 . 1 1 91 91 GLN N N 15 120.031 . . 1 . . . . 91 GLN N . 16218 1 63 . 1 1 92 92 SER H H 1 8.455 . . 1 . . . . 92 SER H . 16218 1 64 . 1 1 92 92 SER CA C 13 58.359 . . 1 . . . . 92 SER CA . 16218 1 65 . 1 1 92 92 SER N N 15 117.396 . . 1 . . . . 92 SER N . 16218 1 66 . 1 1 93 93 HIS H H 1 8.588 . . 1 . . . . 93 HIS H . 16218 1 67 . 1 1 93 93 HIS CA C 13 55.787 . . 1 . . . . 93 HIS CA . 16218 1 68 . 1 1 93 93 HIS N N 15 121.405 . . 1 . . . . 93 HIS N . 16218 1 69 . 1 1 94 94 ALA CA C 13 52.671 . . 1 . . . . 94 ALA CA . 16218 1 70 . 1 1 95 95 THR H H 1 8.32 . . 1 . . . . 95 THR H . 16218 1 71 . 1 1 95 95 THR CA C 13 62.056 . . 1 . . . . 95 THR CA . 16218 1 72 . 1 1 95 95 THR N N 15 114.898 . . 1 . . . . 95 THR N . 16218 1 73 . 1 1 98 98 LYS H H 1 8.496 . . 1 . . . . 98 LYS H . 16218 1 74 . 1 1 98 98 LYS CA C 13 56.281 . . 1 . . . . 98 LYS CA . 16218 1 75 . 1 1 98 98 LYS N N 15 124.143 . . 1 . . . . 98 LYS N . 16218 1 76 . 1 1 109 109 GLU H H 1 8.486 . . 1 . . . . 109 GLU H . 16218 1 77 . 1 1 109 109 GLU CA C 13 56.756 . . 1 . . . . 109 GLU CA . 16218 1 78 . 1 1 109 109 GLU N N 15 123.347 . . 1 . . . . 109 GLU N . 16218 1 79 . 1 1 110 110 ALA H H 1 8.328 . . 1 . . . . 110 ALA H . 16218 1 80 . 1 1 110 110 ALA CA C 13 52.702 . . 1 . . . . 110 ALA CA . 16218 1 81 . 1 1 110 110 ALA N N 15 124.924 . . 1 . . . . 110 ALA N . 16218 1 82 . 1 1 111 111 ILE H H 1 8.048 . . 1 . . . . 111 ILE H . 16218 1 83 . 1 1 111 111 ILE CA C 13 61.18 . . 1 . . . . 111 ILE CA . 16218 1 84 . 1 1 111 111 ILE N N 15 120.71 . . 1 . . . . 111 ILE N . 16218 1 85 . 1 1 112 112 ILE H H 1 8.171 . . 1 . . . . 112 ILE H . 16218 1 86 . 1 1 112 112 ILE CA C 13 61.164 . . 1 . . . . 112 ILE CA . 16218 1 87 . 1 1 112 112 ILE N N 15 124.932 . . 1 . . . . 112 ILE N . 16218 1 88 . 1 1 113 113 HIS H H 1 8.581 . . 1 . . . . 113 HIS H . 16218 1 89 . 1 1 113 113 HIS CA C 13 55.518 . . 1 . . . . 113 HIS CA . 16218 1 90 . 1 1 113 113 HIS N N 15 123.553 . . 1 . . . . 113 HIS N . 16218 1 91 . 1 1 114 114 VAL H H 1 8.243 . . 1 . . . . 114 VAL H . 16218 1 92 . 1 1 114 114 VAL CA C 13 62.57 . . 1 . . . . 114 VAL CA . 16218 1 93 . 1 1 114 114 VAL N N 15 122.59 . . 1 . . . . 114 VAL N . 16218 1 94 . 1 1 115 115 LEU H H 1 8.496 . . 1 . . . . 115 LEU H . 16218 1 95 . 1 1 115 115 LEU CA C 13 55.273 . . 1 . . . . 115 LEU CA . 16218 1 96 . 1 1 115 115 LEU N N 15 126.322 . . 1 . . . . 115 LEU N . 16218 1 97 . 1 1 116 116 HIS H H 1 8.532 . . 1 . . . . 116 HIS H . 16218 1 98 . 1 1 116 116 HIS CA C 13 55.413 . . 1 . . . . 116 HIS CA . 16218 1 99 . 1 1 116 116 HIS N N 15 119.869 . . 1 . . . . 116 HIS N . 16218 1 100 . 1 1 117 117 SER H H 1 8.37 . . 1 . . . . 117 SER H . 16218 1 101 . 1 1 117 117 SER CA C 13 58.34 . . 1 . . . . 117 SER CA . 16218 1 102 . 1 1 117 117 SER N N 15 117.299 . . 1 . . . . 117 SER N . 16218 1 103 . 1 1 118 118 ARG H H 1 8.522 . . 1 . . . . 118 ARG H . 16218 1 104 . 1 1 118 118 ARG CA C 13 56.239 . . 1 . . . . 118 ARG CA . 16218 1 105 . 1 1 118 118 ARG N N 15 123.372 . . 1 . . . . 118 ARG N . 16218 1 106 . 1 1 119 119 HIS H H 1 8.211 . . 1 . . . . 119 HIS H . 16218 1 107 . 1 1 119 119 HIS CA C 13 56.938 . . 1 . . . . 119 HIS CA . 16218 1 108 . 1 1 119 119 HIS N N 15 124.979 . . 1 . . . . 119 HIS N . 16218 1 stop_ save_