################################### # 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 53182 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'H3 N-tail' _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 HSQC' . . . 53182 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 . . 53182 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 3 3 ARG H H 1 8.741 0.030 . 1 . . . . . 2 ARG H . 53182 1 2 . 1 . 1 3 3 ARG N N 15 121.024 0.300 . 1 . . . . . 2 ARG N . 53182 1 3 . 1 . 1 4 4 THR H H 1 8.323 0.030 . 1 . . . . . 3 THR H . 53182 1 4 . 1 . 1 4 4 THR N N 15 116.828 0.300 . 1 . . . . . 3 THR N . 53182 1 5 . 1 . 1 5 5 LYS H H 1 8.477 0.030 . 1 . . . . . 4 LYS H . 53182 1 6 . 1 . 1 5 5 LYS N N 15 124.131 0.300 . 1 . . . . . 4 LYS N . 53182 1 7 . 1 . 1 6 6 GLN H H 1 8.568 0.030 . 1 . . . . . 5 GLN H . 53182 1 8 . 1 . 1 6 6 GLN N N 15 122.332 0.300 . 1 . . . . . 5 GLN N . 53182 1 9 . 1 . 1 7 7 THR H H 1 8.081 0.030 . 1 . . . . . 6 THR H . 53182 1 10 . 1 . 1 7 7 THR N N 15 115.481 0.300 . 1 . . . . . 6 THR N . 53182 1 11 . 1 . 1 8 8 ALA H H 1 8.324 0.030 . 1 . . . . . 7 ALA H . 53182 1 12 . 1 . 1 8 8 ALA N N 15 126.429 0.300 . 1 . . . . . 7 ALA N . 53182 1 13 . 1 . 1 9 9 ARG H H 1 8.245 0.030 . 1 . . . . . 8 ARG H . 53182 1 14 . 1 . 1 9 9 ARG N N 15 120.513 0.300 . 1 . . . . . 8 ARG N . 53182 1 15 . 1 . 1 10 10 LYS H H 1 8.379 0.030 . 1 . . . . . 9 LYS H . 53182 1 16 . 1 . 1 10 10 LYS N N 15 122.922 0.300 . 1 . . . . . 9 LYS N . 53182 1 17 . 1 . 1 11 11 SER H H 1 8.400 0.030 . 1 . . . . . 10 SER H . 53182 1 18 . 1 . 1 11 11 SER N N 15 117.351 0.300 . 1 . . . . . 10 SER N . 53182 1 19 . 1 . 1 12 12 THR H H 1 8.209 0.030 . 1 . . . . . 11 THR H . 53182 1 20 . 1 . 1 12 12 THR N N 15 115.572 0.300 . 1 . . . . . 11 THR N . 53182 1 21 . 1 . 1 13 13 GLY H H 1 8.416 0.030 . 1 . . . . . 12 GLY H . 53182 1 22 . 1 . 1 13 13 GLY N N 15 111.301 0.300 . 1 . . . . . 12 GLY N . 53182 1 23 . 1 . 1 14 14 GLY H H 1 8.262 0.030 . 1 . . . . . 13 GLY H . 53182 1 24 . 1 . 1 14 14 GLY N N 15 109.213 0.300 . 1 . . . . . 13 GLY N . 53182 1 25 . 1 . 1 15 15 LYS H H 1 8.123 0.030 . 1 . . . . . 14 LYS H . 53182 1 26 . 1 . 1 15 15 LYS N N 15 121.138 0.300 . 1 . . . . . 14 LYS N . 53182 1 27 . 1 . 1 16 16 ALA H H 1 8.376 0.030 . 1 . . . . . 15 ALA H . 53182 1 28 . 1 . 1 16 16 ALA N N 15 127.050 0.300 . 1 . . . . . 15 ALA N . 53182 1 29 . 1 . 1 18 18 ARG H H 1 8.426 0.030 . 1 . . . . . 17 ARG H . 53182 1 30 . 1 . 1 18 18 ARG N N 15 121.710 0.300 . 1 . . . . . 17 ARG N . 53182 1 31 . 1 . 1 19 19 LYS H H 1 8.400 0.030 . 1 . . . . . 18 LYS H . 53182 1 32 . 1 . 1 19 19 LYS N N 15 122.856 0.300 . 1 . . . . . 18 LYS N . 53182 1 33 . 1 . 1 20 20 GLN H H 1 8.380 0.030 . 1 . . . . . 19 GLN H . 53182 1 34 . 1 . 1 20 20 GLN N N 15 121.735 0.300 . 1 . . . . . 19 GLN N . 53182 1 35 . 1 . 1 21 21 LEU H H 1 8.258 0.030 . 1 . . . . . 20 LEU H . 53182 1 36 . 1 . 1 21 21 LEU N N 15 123.594 0.300 . 1 . . . . . 20 LEU N . 53182 1 37 . 1 . 1 22 22 ALA H H 1 8.312 0.030 . 1 . . . . . 21 ALA H . 53182 1 38 . 1 . 1 22 22 ALA N N 15 124.585 0.300 . 1 . . . . . 21 ALA N . 53182 1 39 . 1 . 1 23 23 THR H H 1 7.995 0.030 . 1 . . . . . 22 THR H . 53182 1 40 . 1 . 1 23 23 THR N N 15 113.576 0.300 . 1 . . . . . 22 THR N . 53182 1 41 . 1 . 1 24 24 LYS H H 1 8.218 0.030 . 1 . . . . . 23 LYS H . 53182 1 42 . 1 . 1 24 24 LYS N N 15 123.561 0.300 . 1 . . . . . 23 LYS N . 53182 1 43 . 1 . 1 25 25 ALA H H 1 8.203 0.030 . 1 . . . . . 24 ALA H . 53182 1 44 . 1 . 1 25 25 ALA N N 15 124.516 0.300 . 1 . . . . . 24 ALA N . 53182 1 45 . 1 . 1 26 26 ALA H H 1 8.111 0.030 . 1 . . . . . 25 ALA H . 53182 1 46 . 1 . 1 26 26 ALA N N 15 123.063 0.300 . 1 . . . . . 25 ALA N . 53182 1 47 . 1 . 1 27 27 ARG H H 1 8.121 0.030 . 1 . . . . . 26 ARG H . 53182 1 48 . 1 . 1 27 27 ARG N N 15 120.091 0.300 . 1 . . . . . 26 ARG N . 53182 1 49 . 1 . 1 28 28 LYS H H 1 8.240 0.030 . 1 . . . . . 27 LYS H . 53182 1 50 . 1 . 1 28 28 LYS N N 15 122.245 0.300 . 1 . . . . . 27 LYS N . 53182 1 51 . 1 . 1 29 29 SER H H 1 8.152 0.030 . 1 . . . . . 28 SER H . 53182 1 52 . 1 . 1 29 29 SER N N 15 116.812 0.300 . 1 . . . . . 28 SER N . 53182 1 53 . 1 . 1 30 30 ALA H H 1 8.180 0.030 . 1 . . . . . 29 ALA H . 53182 1 54 . 1 . 1 30 30 ALA N N 15 127.130 0.300 . 1 . . . . . 29 ALA N . 53182 1 55 . 1 . 1 32 32 ALA H H 1 8.462 0.030 . 1 . . . . . 31 ALA H . 53182 1 56 . 1 . 1 32 32 ALA N N 15 124.635 0.300 . 1 . . . . . 31 ALA N . 53182 1 57 . 1 . 1 33 33 THR H H 1 8.011 0.030 . 1 . . . . . 32 THR H . 53182 1 58 . 1 . 1 33 33 THR N N 15 112.362 0.300 . 1 . . . . . 32 THR N . 53182 1 59 . 1 . 1 34 34 GLY H H 1 8.322 0.030 . 1 . . . . . 33 GLY H . 53182 1 60 . 1 . 1 34 34 GLY N N 15 111.243 0.300 . 1 . . . . . 33 GLY N . 53182 1 61 . 1 . 1 35 35 GLY H H 1 8.176 0.030 . 1 . . . . . 34 GLY H . 53182 1 62 . 1 . 1 35 35 GLY N N 15 109.181 0.300 . 1 . . . . . 34 GLY N . 53182 1 63 . 1 . 1 36 36 VAL H H 1 8.002 0.030 . 1 . . . . . 35 VAL H . 53182 1 64 . 1 . 1 36 36 VAL N N 15 119.780 0.300 . 1 . . . . . 35 VAL N . 53182 1 65 . 1 . 1 37 37 LYS H H 1 8.302 0.030 . 1 . . . . . 36 LYS H . 53182 1 66 . 1 . 1 37 37 LYS N N 15 126.187 0.300 . 1 . . . . . 36 LYS N . 53182 1 stop_ save_