################################### # 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 27213 _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' . . . 27213 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.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 ALA H H 1 8.225 0.02 . 1 . . . . . 4 A H . 27213 1 2 . 1 1 4 4 ALA N N 15 123.927 0.2 . 1 . . . . . 4 A N . 27213 1 3 . 1 1 5 5 MET H H 1 8.337 0.02 . 1 . . . . . 5 M H . 27213 1 4 . 1 1 5 5 MET N N 15 119.595 0.2 . 1 . . . . . 5 M N . 27213 1 5 . 1 1 6 6 ALA H H 1 8.242 0.02 . 1 . . . . . 6 A H . 27213 1 6 . 1 1 6 6 ALA N N 15 125.3 0.2 . 1 . . . . . 6 A N . 27213 1 7 . 1 1 7 7 ALA H H 1 8.289 0.02 . 1 . . . . . 7 A H . 27213 1 8 . 1 1 7 7 ALA N N 15 123.291 0.2 . 1 . . . . . 7 A N . 27213 1 9 . 1 1 8 8 THR H H 1 7.977 0.02 . 1 . . . . . 8 T H . 27213 1 10 . 1 1 8 8 THR N N 15 112.806 0.2 . 1 . . . . . 8 T N . 27213 1 11 . 1 1 9 9 TYR H H 1 8.158 0.02 . 1 . . . . . 9 Y H . 27213 1 12 . 1 1 9 9 TYR N N 15 122.455 0.2 . 1 . . . . . 9 Y N . 27213 1 13 . 1 1 10 10 SER H H 1 8.12 0.02 . 1 . . . . . 10 S H . 27213 1 14 . 1 1 10 10 SER N N 15 117.853 0.2 . 1 . . . . . 10 S N . 27213 1 15 . 1 1 11 11 ALA H H 1 8.272 0.02 . 1 . . . . . 11 A H . 27213 1 16 . 1 1 11 11 ALA N N 15 126.285 0.2 . 1 . . . . . 11 A N . 27213 1 17 . 1 1 12 12 LEU H H 1 8.067 0.02 . 1 . . . . . 12 L H . 27213 1 18 . 1 1 12 12 LEU N N 15 120.218 0.2 . 1 . . . . . 12 L N . 27213 1 19 . 1 1 13 13 ASN H H 1 8.282 0.02 . 1 . . . . . 13 N H . 27213 1 20 . 1 1 13 13 ASN N N 15 118.86 0.2 . 1 . . . . . 13 N N . 27213 1 21 . 1 1 14 14 SER H H 1 8.179 0.02 . 1 . . . . . 14 S H . 27213 1 22 . 1 1 14 14 SER N N 15 115.897 0.2 . 1 . . . . . 14 S N . 27213 1 23 . 1 1 15 15 SER H H 1 8.296 0.02 . 1 . . . . . 15 S H . 27213 1 24 . 1 1 15 15 SER N N 15 117.742 0.2 . 1 . . . . . 15 S N . 27213 1 25 . 1 1 16 16 LYS H H 1 8.21 0.02 . 1 . . . . . 16 K H . 27213 1 26 . 1 1 16 16 LYS N N 15 124.061 0.2 . 1 . . . . . 16 K N . 27213 1 27 . 1 1 18 18 THR H H 1 8.364 0.02 . 1 . . . . . 18 T H . 27213 1 28 . 1 1 18 18 THR N N 15 117.566 0.2 . 1 . . . . . 18 T N . 27213 1 29 . 1 1 20 20 GLN H H 1 8.466 0.02 . 1 . . . . . 20 Q H . 27213 1 30 . 1 1 20 20 GLN N N 15 120.962 0.2 . 1 . . . . . 20 Q N . 27213 1 31 . 1 1 21 21 LEU H H 1 8.299 0.02 . 1 . . . . . 21 L H . 27213 1 32 . 1 1 21 21 LEU N N 15 124.382 0.2 . 1 . . . . . 21 L N . 27213 1 33 . 1 1 22 22 LYS H H 1 8.331 0.02 . 1 . . . . . 22 K H . 27213 1 34 . 1 1 22 22 LYS N N 15 123.755 0.2 . 1 . . . . . 22 K N . 27213 1 35 . 1 1 24 24 ILE H H 1 8.28 0.02 . 1 . . . . . 24 I H . 27213 1 36 . 1 1 24 24 ILE N N 15 121.349 0.2 . 1 . . . . . 24 I N . 27213 1 37 . 1 1 25 25 GLU H H 1 8.51 0.02 . 1 . . . . . 25 E H . 27213 1 38 . 1 1 25 25 GLU N N 15 125.376 0.2 . 1 . . . . . 25 E N . 27213 1 39 . 1 1 26 26 SER H H 1 8.394 0.02 . 1 . . . . . 26 S H . 27213 1 40 . 1 1 26 26 SER N N 15 117.099 0.2 . 1 . . . . . 26 S N . 27213 1 41 . 1 1 27 27 SER H H 1 8.428 0.02 . 1 . . . . . 27 S H . 27213 1 42 . 1 1 27 27 SER N N 15 118.425 0.2 . 1 . . . . . 27 S N . 27213 1 43 . 1 1 28 28 ILE H H 1 7.98 0.02 . 1 . . . . . 28 I H . 27213 1 44 . 1 1 28 28 ILE N N 15 122.404 0.2 . 1 . . . . . 28 I N . 27213 1 45 . 1 1 29 29 LEU H H 1 7.99 0.02 . 1 . . . . . 29 L H . 27213 1 46 . 1 1 29 29 LEU N N 15 123.673 0.2 . 1 . . . . . 29 L N . 27213 1 47 . 1 1 30 30 ALA H H 1 8.058 0.02 . 1 . . . . . 30 A H . 27213 1 48 . 1 1 30 30 ALA N N 15 122.941 0.2 . 1 . . . . . 30 A N . 27213 1 49 . 1 1 31 31 GLN H H 1 8.042 0.02 . 1 . . . . . 31 Q H . 27213 1 50 . 1 1 31 31 GLN N N 15 117.956 0.2 . 1 . . . . . 31 Q N . 27213 1 51 . 1 1 32 32 ARG H H 1 8.106 0.02 . 1 . . . . . 32 R H . 27213 1 52 . 1 1 32 32 ARG N N 15 120.798 0.2 . 1 . . . . . 32 R N . 27213 1 53 . 1 1 33 33 ARG H H 1 8.159 0.02 . 1 . . . . . 33 R H . 27213 1 54 . 1 1 33 33 ARG N N 15 121.576 0.2 . 1 . . . . . 33 R N . 27213 1 55 . 1 1 34 34 VAL H H 1 8.072 0.02 . 1 . . . . . 34 V H . 27213 1 56 . 1 1 34 34 VAL N N 15 121.234 0.2 . 1 . . . . . 34 V N . 27213 1 57 . 1 1 35 35 ARG H H 1 8.341 0.02 . 1 . . . . . 35 R H . 27213 1 58 . 1 1 35 35 ARG N N 15 125.204 0.2 . 1 . . . . . 35 R N . 27213 1 59 . 1 1 36 36 LYS H H 1 8.363 0.02 . 1 . . . . . 36 K H . 27213 1 60 . 1 1 36 36 LYS N N 15 123.741 0.2 . 1 . . . . . 36 K N . 27213 1 61 . 1 1 37 37 LEU H H 1 8.368 0.02 . 1 . . . . . 37 L H . 27213 1 62 . 1 1 37 37 LEU N N 15 125.742 0.2 . 1 . . . . . 37 L N . 27213 1 63 . 1 1 39 39 SER H H 1 8.393 0.02 . 1 . . . . . 39 S H . 27213 1 64 . 1 1 39 39 SER N N 15 115.721 0.2 . 1 . . . . . 39 S N . 27213 1 65 . 1 1 40 40 THR H H 1 8.181 0.02 . 1 . . . . . 40 T H . 27213 1 66 . 1 1 40 40 THR N N 15 115.667 0.2 . 1 . . . . . 40 T N . 27213 1 67 . 1 1 41 41 THR H H 1 8.183 0.02 . 1 . . . . . 41 T H . 27213 1 68 . 1 1 41 41 THR N N 15 117.099 0.2 . 1 . . . . . 41 T N . 27213 1 69 . 1 1 42 42 LEU H H 1 7.9595 0.02 . 1 . . . . . 42 L H . 27213 1 70 . 1 1 42 42 LEU N N 15 130.667 0.2 . 1 . . . . . 42 L N . 27213 1 stop_ save_