################################### # 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 25429 _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 1 _Assigned_chem_shift_list.Chem_shift_13C_err 1 _Assigned_chem_shift_list.Chem_shift_15N_err 1 _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 13C-13C DARR (50 ms)' . . . 25429 1 3 '2D 13C-15N correlation' . . . 25429 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 2 2 ALA C C 13 173.600 1 . 1 . . . . 2 ALA C . 25429 1 2 . 1 1 2 2 ALA CA C 13 50.500 1 . 1 . . . . 2 ALA CA . 25429 1 3 . 1 1 2 2 ALA CB C 13 17.600 1 . 1 . . . . 2 ALA CB . 25429 1 4 . 1 1 4 4 PHE C C 13 173.000 1 . 1 . . . . 4 PHE C . 25429 1 5 . 1 1 4 4 PHE CA C 13 55.000 1 . 1 . . . . 4 PHE CA . 25429 1 6 . 1 1 4 4 PHE CB C 13 40.000 1 . 1 . . . . 4 PHE CB . 25429 1 7 . 1 1 4 4 PHE N N 15 123.600 1 . 1 . . . . 4 PHE N . 25429 1 8 . 1 1 9 9 GLY C C 13 170.500 1 . 1 . . . . 9 GLY C . 25429 1 9 . 1 1 9 9 GLY CA C 13 43.300 1 . 1 . . . . 9 GLY CA . 25429 1 10 . 1 1 9 9 GLY N N 15 109.120 1 . 1 . . . . 9 GLY N . 25429 1 11 . 1 1 12 12 VAL C C 13 172.300 1 . 1 . . . A 12 VAL C . 25429 1 12 . 1 1 12 12 VAL CA C 13 59.000 1 . 1 . . . A 12 VAL CA . 25429 1 13 . 1 1 12 12 VAL CB C 13 33.600 1 . 1 . . . A 12 VAL CB . 25429 1 14 . 1 1 12 12 VAL N N 15 125.300 1 . 1 . . . A 12 VAL N . 25429 1 15 . 1 1 13 13 HIS C C 13 171.900 1 . 1 . . . A 13 HIS C . 25429 1 16 . 1 1 13 13 HIS CA C 13 52.400 1 . 1 . . . A 13 HIS CA . 25429 1 17 . 1 1 13 13 HIS CB C 13 30.000 1 . 1 . . . A 13 HIS CB . 25429 1 18 . 1 1 17 17 LEU C C 13 172.900 1 . 1 . . . A 17 LEU C . 25429 1 19 . 1 1 17 17 LEU CA C 13 52.900 1 . 1 . . . A 17 LEU CA . 25429 1 20 . 1 1 17 17 LEU CB C 13 43.200 1 . 1 . . . A 17 LEU CB . 25429 1 21 . 1 1 17 17 LEU N N 15 132.300 1 . 1 . . . A 17 LEU N . 25429 1 22 . 1 1 18 18 VAL C C 13 171.900 1 . 1 . . . A 18 VAL C . 25429 1 23 . 1 1 18 18 VAL CA C 13 57.600 1 . 1 . . . A 18 VAL CA . 25429 1 24 . 1 1 18 18 VAL CB C 13 33.500 1 . 1 . . . A 18 VAL CB . 25429 1 25 . 1 1 18 18 VAL N N 15 125.200 1 . 1 . . . A 18 VAL N . 25429 1 26 . 1 1 19 19 PHE C C 13 172.900 1 . 1 . . . A 19 PHE C . 25429 1 27 . 1 1 19 19 PHE CA C 13 58.800 1 . 1 . . . A 19 PHE CA . 25429 1 28 . 1 1 19 19 PHE CB C 13 39.100 1 . 1 . . . A 19 PHE CB . 25429 1 29 . 1 1 19 19 PHE N N 15 130.200 1 . 1 . . . A 19 PHE N . 25429 1 30 . 1 1 20 20 PHE C C 13 172.600 1 . 1 . . . A 20 PHE C . 25429 1 31 . 1 1 20 20 PHE CA C 13 55.200 1 . 1 . . . A 20 PHE CA . 25429 1 32 . 1 1 20 20 PHE CB C 13 38.500 1 . 1 . . . A 20 PHE CB . 25429 1 33 . 1 1 20 20 PHE N N 15 117.900 1 . 1 . . . A 20 PHE N . 25429 1 34 . 1 1 21 21 ALA C C 13 175.300 1 . 1 . . . A 21 ALA C . 25429 1 35 . 1 1 21 21 ALA CA C 13 51.200 1 . 1 . . . A 21 ALA CA . 25429 1 36 . 1 1 21 21 ALA CB C 13 18.800 1 . 1 . . . A 21 ALA CB . 25429 1 37 . 1 1 21 21 ALA N N 15 124.150 1 . 1 . . . A 21 ALA N . 25429 1 38 . 1 1 23 23 ASP C C 13 173.600 1 . 1 . . . A 23 ASP C . 25429 1 39 . 1 1 23 23 ASP CA C 13 53.800 1 . 1 . . . A 23 ASP CA . 25429 1 40 . 1 1 23 23 ASP CB C 13 39.600 1 . 1 . . . A 23 ASP CB . 25429 1 41 . 1 1 23 23 ASP N N 15 122.150 1 . 1 . . . A 23 ASP N . 25429 1 42 . 1 1 24 24 VAL C C 13 175.000 1 . 1 . . . A 24 VAL C . 25429 1 43 . 1 1 24 24 VAL CA C 13 57.600 1 . 1 . . . A 24 VAL CA . 25429 1 44 . 1 1 24 24 VAL CB C 13 34.100 1 . 1 . . . A 24 VAL CB . 25429 1 45 . 1 1 24 24 VAL N N 15 118.550 1 . 1 . . . A 24 VAL N . 25429 1 46 . 1 1 25 25 GLY C C 13 172.200 1 . 1 . . . A 25 GLY C . 25429 1 47 . 1 1 25 25 GLY CA C 13 46.500 1 . 1 . . . A 25 GLY CA . 25429 1 48 . 1 1 25 25 GLY N N 15 115.540 1 . 1 . . . A 25 GLY N . 25429 1 49 . 1 1 26 26 SER C C 13 170.300 1 . 1 . . . A 26 SER C . 25429 1 50 . 1 1 26 26 SER CA C 13 54.400 1 . 1 . . . A 26 SER CA . 25429 1 51 . 1 1 26 26 SER CB C 13 63.800 1 . 1 . . . A 26 SER CB . 25429 1 52 . 1 1 26 26 SER N N 15 115.000 1 . 1 . . . A 26 SER N . 25429 1 53 . 1 1 28 28 LYS C C 13 173.200 1 . 1 . . . A 28 LYS C . 25429 1 54 . 1 1 28 28 LYS CA C 13 52.600 1 . 1 . . . A 28 LYS CA . 25429 1 55 . 1 1 28 28 LYS CB C 13 33.300 1 . 1 . . . A 28 LYS CB . 25429 1 56 . 1 1 28 28 LYS N N 15 129.300 1 . 1 . . . A 28 LYS N . 25429 1 57 . 1 1 29 29 GLY C C 13 169.400 1 . 1 . . . A 29 GLY C . 25429 1 58 . 1 1 29 29 GLY CA C 13 46.600 1 . 1 . . . A 29 GLY CA . 25429 1 59 . 1 1 29 29 GLY N N 15 113.600 1 . 1 . . . A 29 GLY N . 25429 1 60 . 1 1 30 30 ALA C C 13 173.900 1 . 1 . . . A 30 ALA C . 25429 1 61 . 1 1 30 30 ALA CA C 13 49.000 1 . 1 . . . A 30 ALA CA . 25429 1 62 . 1 1 30 30 ALA CB C 13 20.000 1 . 1 . . . A 30 ALA CB . 25429 1 63 . 1 1 30 30 ALA N N 15 126.000 1 . 1 . . . A 30 ALA N . 25429 1 64 . 1 1 31 31 ILE C C 13 171.900 1 . 1 . . . A 31 ILE C . 25429 1 65 . 1 1 31 31 ILE CA C 13 58.200 1 . 1 . . . A 31 ILE CA . 25429 1 66 . 1 1 31 31 ILE CB C 13 42.600 1 . 1 . . . A 31 ILE CB . 25429 1 67 . 1 1 31 31 ILE N N 15 121.700 1 . 1 . . . A 31 ILE N . 25429 1 68 . 1 1 32 32 ILE C C 13 172.300 1 . 1 . . . A 32 ILE C . 25429 1 69 . 1 1 32 32 ILE CA C 13 58.300 1 . 1 . . . A 32 ILE CA . 25429 1 70 . 1 1 32 32 ILE CB C 13 39.500 1 . 1 . . . A 32 ILE CB . 25429 1 71 . 1 1 32 32 ILE N N 15 126.520 1 . 1 . . . A 32 ILE N . 25429 1 72 . 1 1 33 33 GLY C C 13 170.600 1 . 1 . . . A 33 GLY C . 25429 1 73 . 1 1 33 33 GLY CA C 13 44.400 1 . 1 . . . A 33 GLY CA . 25429 1 74 . 1 1 33 33 GLY N N 15 111.280 1 . 1 . . . A 33 GLY N . 25429 1 75 . 1 1 34 34 LEU C C 13 176.600 1 . 1 . . . A 34 LEU C . 25429 1 76 . 1 1 34 34 LEU CA C 13 55.400 1 . 1 . . . A 34 LEU CA . 25429 1 77 . 1 1 34 34 LEU CB C 13 40.100 1 . 1 . . . A 34 LEU CB . 25429 1 78 . 1 1 34 34 LEU N N 15 111.460 1 . 1 . . . A 34 LEU N . 25429 1 79 . 1 1 36 36 VAL C C 13 173.200 1 . 1 . . . A 36 VAL C . 25429 1 80 . 1 1 36 36 VAL CA C 13 58.900 1 . 1 . . . A 36 VAL CA . 25429 1 81 . 1 1 36 36 VAL CB C 13 32.800 1 . 1 . . . A 36 VAL CB . 25429 1 82 . 1 1 36 36 VAL N N 15 124.360 1 . 1 . . . A 36 VAL N . 25429 1 83 . 1 1 37 37 GLY C C 13 170.500 1 . 1 . . . A 37 GLY C . 25429 1 84 . 1 1 37 37 GLY CA C 13 43.600 1 . 1 . . . A 37 GLY CA . 25429 1 85 . 1 1 37 37 GLY N N 15 116.240 1 . 1 . . . A 37 GLY N . 25429 1 86 . 1 1 38 38 GLY C C 13 171.500 1 . 1 . . . A 38 GLY C . 25429 1 87 . 1 1 38 38 GLY CA C 13 46.800 1 . 1 . . . A 38 GLY CA . 25429 1 88 . 1 1 38 38 GLY N N 15 113.600 1 . 1 . . . A 38 GLY N . 25429 1 89 . 1 1 39 39 VAL C C 13 171.900 1 . 1 . . . A 39 VAL C . 25429 1 90 . 1 1 39 39 VAL CA C 13 58.300 1 . 1 . . . A 39 VAL CA . 25429 1 91 . 1 1 39 39 VAL CB C 13 34.000 1 . 1 . . . A 39 VAL CB . 25429 1 92 . 1 1 39 39 VAL N N 15 120.300 1 . 1 . . . A 39 VAL N . 25429 1 93 . 1 1 40 40 VAL C C 13 171.800 1 . 1 . . . A 40 VAL C . 25429 1 94 . 1 1 40 40 VAL CA C 13 59.100 1 . 1 . . . A 40 VAL CA . 25429 1 95 . 1 1 40 40 VAL CB C 13 33.300 1 . 1 . . . A 40 VAL CB . 25429 1 96 . 1 1 40 40 VAL N N 15 127.600 1 . 1 . . . A 40 VAL N . 25429 1 97 . 1 1 41 41 ILE C C 13 171.200 1 . 1 . . . A 41 ILE C . 25429 1 98 . 1 1 41 41 ILE CA C 13 58.300 1 . 1 . . . A 41 ILE CA . 25429 1 99 . 1 1 41 41 ILE CB C 13 37.800 1 . 1 . . . A 41 ILE CB . 25429 1 100 . 1 1 41 41 ILE N N 15 128.600 1 . 1 . . . A 41 ILE N . 25429 1 101 . 1 1 42 42 ALA C C 13 180.000 1 . 1 . . . A 42 ALA C . 25429 1 102 . 1 1 42 42 ALA CA C 13 50.800 1 . 1 . . . A 42 ALA CA . 25429 1 103 . 1 1 42 42 ALA CB C 13 19.300 1 . 1 . . . A 42 ALA CB . 25429 1 stop_ save_