################################### # 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 18127 _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 fpRFDR' . . . 18127 1 8 '2D NCACX' . . . 18127 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 13 175.4 0.3 . 1 . . . . 2 ALA C . 18127 1 2 . 1 1 2 2 ALA CA C 13 51.1 0.3 . 1 . . . . 2 ALA CA . 18127 1 3 . 1 1 2 2 ALA CB C 13 22.5 0.3 . 1 . . . . 2 ALA CB . 18127 1 4 . 1 1 7 7 ASP C C 13 174 0.3 . 1 . . . . 7 ASP C . 18127 1 5 . 1 1 7 7 ASP CA C 13 53.6 0.3 . 1 . . . . 7 ASP CA . 18127 1 6 . 1 1 7 7 ASP CB C 13 42.4 0.3 . 1 . . . . 7 ASP CB . 18127 1 7 . 1 1 8 8 SER C C 13 172.7 0.3 . 1 . . . . 8 SER C . 18127 1 8 . 1 1 8 8 SER CA C 13 58.1 0.3 . 1 . . . . 8 SER CA . 18127 1 9 . 1 1 8 8 SER CB C 13 65.3 0.3 . 1 . . . . 8 SER CB . 18127 1 10 . 1 1 9 9 GLY C C 13 172.1 0.3 . 1 . . . A 9 GLY C . 18127 1 11 . 1 1 9 9 GLY CA C 13 44.7 0.3 . 1 . . . A 9 GLY CA . 18127 1 12 . 1 1 10 10 TYR C C 13 175.0 0.3 . 1 . . . A 10 TYR C . 18127 1 13 . 1 1 10 10 TYR CA C 13 57.3 0.3 . 1 . . . A 10 TYR CA . 18127 1 14 . 1 1 10 10 TYR CB C 13 42.1 0.3 . 1 . . . A 10 TYR CB . 18127 1 15 . 1 1 12 12 VAL C C 13 174.6 0.3 . 1 . . . A 12 VAL C . 18127 1 16 . 1 1 12 12 VAL CA C 13 60.4 0.3 . 1 . . . A 12 VAL CA . 18127 1 17 . 1 1 12 12 VAL CB C 13 35.3 0.3 . 1 . . . A 12 VAL CB . 18127 1 18 . 1 1 13 13 HIS C C 13 174.2 0.3 . 1 . . . A 13 HIS C . 18127 1 19 . 1 1 13 13 HIS CA C 13 54.2 0.3 . 1 . . . A 13 HIS CA . 18127 1 20 . 1 1 13 13 HIS CB C 13 34.8 0.3 . 1 . . . A 13 HIS CB . 18127 1 21 . 1 1 14 14 HIS C C 13 174.2 0.3 . 1 . . . A 14 HIS C . 18127 1 22 . 1 1 14 14 HIS CA C 13 55.4 0.3 . 1 . . . A 14 HIS CA . 18127 1 23 . 1 1 14 14 HIS CB C 13 33.1 0.3 . 1 . . . A 14 HIS CB . 18127 1 24 . 1 1 15 15 GLN C C 13 173.6 0.3 . 1 . . . A 15 GLN C . 18127 1 25 . 1 1 15 15 GLN CA C 13 55.0 0.3 . 1 . . . A 15 GLN CA . 18127 1 26 . 1 1 15 15 GLN CB C 13 33.5 0.3 . 1 . . . A 15 GLN CB . 18127 1 27 . 1 1 15 15 GLN N N 15 123.8 0.5 . 1 . . . A 15 GLN N . 18127 1 28 . 1 1 16 16 LYS C C 13 174.1 0.3 . 1 . . . A 16 LYS C . 18127 1 29 . 1 1 16 16 LYS CA C 13 54.7 0.3 . 1 . . . A 16 LYS CA . 18127 1 30 . 1 1 16 16 LYS CB C 13 36.0 0.3 . 1 . . . A 16 LYS CB . 18127 1 31 . 1 1 16 16 LYS N N 15 126.4 0.5 . 1 . . . A 16 LYS N . 18127 1 32 . 1 1 17 17 LEU C C 13 174.6 0.3 . 1 . . . A 17 LEU C . 18127 1 33 . 1 1 17 17 LEU CA C 13 54.5 0.3 . 1 . . . A 17 LEU CA . 18127 1 34 . 1 1 17 17 LEU CB C 13 46.4 0.3 . 1 . . . A 17 LEU CB . 18127 1 35 . 1 1 18 18 VAL C C 13 172.8 0.3 . 1 . . . A 18 VAL C . 18127 1 36 . 1 1 18 18 VAL CA C 13 60.9 0.3 . 1 . . . A 18 VAL CA . 18127 1 37 . 1 1 18 18 VAL CB C 13 35.6 0.3 . 1 . . . A 18 VAL CB . 18127 1 38 . 1 1 19 19 PHE C C 13 171.9 0.3 . 1 . . . A 19 PHE C . 18127 1 39 . 1 1 19 19 PHE CA C 13 56.5 0.3 . 1 . . . A 19 PHE CA . 18127 1 40 . 1 1 19 19 PHE CB C 13 42.6 0.3 . 1 . . . A 19 PHE CB . 18127 1 41 . 1 1 20 20 PHE C C 13 172.2 0.3 . 1 . . . A 20 PHE C . 18127 1 42 . 1 1 20 20 PHE CA C 13 56.0 0.3 . 1 . . . A 20 PHE CA . 18127 1 43 . 1 1 20 20 PHE CB C 13 42.9 0.3 . 1 . . . A 20 PHE CB . 18127 1 44 . 1 1 21 21 ALA C C 13 175 0.3 . 1 . . . A 21 ALA C . 18127 1 45 . 1 1 21 21 ALA CA C 13 50.1 0.3 . 1 . . . A 21 ALA CA . 18127 1 46 . 1 1 21 21 ALA CB C 13 22.7 0.3 . 1 . . . A 21 ALA CB . 18127 1 47 . 1 1 22 22 GLU C C 13 174.9 0.3 . 1 . . . A 22 GLU C . 18127 1 48 . 1 1 22 22 GLU CA C 13 53.9 0.3 . 1 . . . A 22 GLU CA . 18127 1 49 . 1 1 22 22 GLU CB C 13 34.1 0.3 . 1 . . . A 22 GLU CB . 18127 1 50 . 1 1 23 23 ASP C C 13 174.2 0.3 . 1 . . . A 23 ASP C . 18127 1 51 . 1 1 23 23 ASP CA C 13 56.8 0.3 . 1 . . . A 23 ASP CA . 18127 1 52 . 1 1 23 23 ASP CB C 13 39.2 0.3 . 1 . . . A 23 ASP CB . 18127 1 53 . 1 1 23 23 ASP N N 15 126.9 0.5 . 1 . . . A 23 ASP N . 18127 1 54 . 1 1 24 24 VAL C C 13 174.5 0.3 . 1 . . . A 24 VAL C . 18127 1 55 . 1 1 24 24 VAL CA C 13 60.3 0.3 . 1 . . . A 24 VAL CA . 18127 1 56 . 1 1 24 24 VAL CB C 13 32.9 0.3 . 1 . . . A 24 VAL CB . 18127 1 57 . 1 1 24 24 VAL N N 15 121.2 0.5 . 1 . . . A 24 VAL N . 18127 1 58 . 1 1 25 25 GLY C C 13 171.3 0.3 . 1 . . . A 25 GLY C . 18127 1 59 . 1 1 25 25 GLY CA C 13 47.0 0.3 . 1 . . . A 25 GLY CA . 18127 1 60 . 1 1 25 25 GLY N N 15 118.0 0.5 . 1 . . . A 25 GLY N . 18127 1 61 . 1 1 26 26 SER C C 13 174.1 0.3 . 1 . . . A 26 SER C . 18127 1 62 . 1 1 26 26 SER CA C 13 56.4 0.3 . 1 . . . A 26 SER CA . 18127 1 63 . 1 1 26 26 SER CB C 13 65.7 0.3 . 1 . . . A 26 SER CB . 18127 1 64 . 1 1 26 26 SER N N 15 112.6 0.5 . 1 . . . A 26 SER N . 18127 1 65 . 1 1 27 27 ASN C C 13 174.3 0.3 . 1 . . . A 27 ASN C . 18127 1 66 . 1 1 27 27 ASN CA C 13 53.3 0.3 . 1 . . . A 27 ASN CA . 18127 1 67 . 1 1 27 27 ASN CB C 13 40.4 0.3 . 1 . . . A 27 ASN CB . 18127 1 68 . 1 1 27 27 ASN N N 15 124.0 0.5 . 1 . . . A 27 ASN N . 18127 1 69 . 1 1 28 28 LYS C C 13 173.6 0.3 . 1 . . . A 28 LYS C . 18127 1 70 . 1 1 28 28 LYS CA C 13 55.5 0.3 . 1 . . . A 28 LYS CA . 18127 1 71 . 1 1 28 28 LYS CB C 13 35.0 0.3 . 1 . . . A 28 LYS CB . 18127 1 72 . 1 1 28 28 LYS N N 15 124.0 0.5 . 1 . . . A 28 LYS N . 18127 1 73 . 1 1 29 29 GLY C C 13 171.4 0.3 . 1 . . . A 29 GLY C . 18127 1 74 . 1 1 29 29 GLY CA C 13 44.0 0.3 . 1 . . . A 29 GLY CA . 18127 1 75 . 1 1 29 29 GLY N N 15 107.5 0.5 . 1 . . . A 29 GLY N . 18127 1 76 . 1 1 30 30 ALA C C 13 174.8 0.3 . 1 . . . A 30 ALA C . 18127 1 77 . 1 1 30 30 ALA CA C 13 49.9 0.3 . 1 . . . A 30 ALA CA . 18127 1 78 . 1 1 30 30 ALA CB C 13 22.7 0.3 . 1 . . . A 30 ALA CB . 18127 1 79 . 1 1 30 30 ALA N N 15 127.8 0.5 . 1 . . . A 30 ALA N . 18127 1 80 . 1 1 31 31 ILE C C 13 174.1 0.3 . 1 . . . A 31 ILE C . 18127 1 81 . 1 1 31 31 ILE CA C 13 60.8 0.3 . 1 . . . A 31 ILE CA . 18127 1 82 . 1 1 31 31 ILE CB C 13 40.2 0.3 . 1 . . . A 31 ILE CB . 18127 1 83 . 1 1 31 31 ILE N N 15 117.9 0.5 . 1 . . . A 31 ILE N . 18127 1 84 . 1 1 32 32 ILE C C 13 174.8 0.3 . 1 . . . A 32 ILE C . 18127 1 85 . 1 1 32 32 ILE CA C 13 58.2 0.3 . 1 . . . A 32 ILE CA . 18127 1 86 . 1 1 32 32 ILE CB C 13 42.4 0.3 . 1 . . . A 32 ILE CB . 18127 1 87 . 1 1 33 33 GLY C C 13 171.6 0.3 . 1 . . . A 33 GLY C . 18127 1 88 . 1 1 33 33 GLY CA C 13 48.8 0.3 . 1 . . . A 33 GLY CA . 18127 1 89 . 1 1 33 33 GLY N N 15 110.8 0.5 . 1 . . . A 33 GLY N . 18127 1 90 . 1 1 34 34 LEU C C 13 173.5 0.3 . 1 . . . A 34 LEU C . 18127 1 91 . 1 1 34 34 LEU CA C 13 53.8 0.3 . 1 . . . A 34 LEU CA . 18127 1 92 . 1 1 34 34 LEU CB C 13 45.9 0.3 . 1 . . . A 34 LEU CB . 18127 1 93 . 1 1 35 35 MET C C 13 173.3 0.3 . 1 . . . A 35 MET C . 18127 1 94 . 1 1 35 35 MET CA C 13 54.4 0.3 . 1 . . . A 35 MET CA . 18127 1 95 . 1 1 35 35 MET CB C 13 37.1 0.3 . 1 . . . A 35 MET CB . 18127 1 96 . 1 1 35 35 MET N N 15 122.1 0.5 . 1 . . . A 35 MET N . 18127 1 97 . 1 1 36 36 VAL C C 13 175.2 0.3 . 1 . . . A 36 VAL C . 18127 1 98 . 1 1 36 36 VAL CA C 13 59.7 0.3 . 1 . . . A 36 VAL CA . 18127 1 99 . 1 1 36 36 VAL CB C 13 34.9 0.3 . 1 . . . A 36 VAL CB . 18127 1 100 . 1 1 36 36 VAL N N 15 124.3 0.5 . 1 . . . A 36 VAL N . 18127 1 101 . 1 1 37 37 GLY C C 13 171.0 0.3 . 1 . . . A 37 GLY C . 18127 1 102 . 1 1 37 37 GLY CA C 13 44.9 0.3 . 1 . . . A 37 GLY CA . 18127 1 103 . 1 1 37 37 GLY N N 15 116.5 0.5 . 1 . . . A 37 GLY N . 18127 1 104 . 1 1 38 38 GLY C C 13 170.4 0.3 . 1 . . . A 38 GLY C . 18127 1 105 . 1 1 38 38 GLY CA C 13 44.8 0.3 . 1 . . . A 38 GLY CA . 18127 1 106 . 1 1 38 38 GLY N N 15 104.2 0.5 . 1 . . . A 38 GLY N . 18127 1 107 . 1 1 39 39 VAL C C 13 173.2 0.3 . 1 . . . A 39 VAL C . 18127 1 108 . 1 1 39 39 VAL CA C 13 61.1 0.3 . 1 . . . A 39 VAL CA . 18127 1 109 . 1 1 39 39 VAL CB C 13 35.2 0.3 . 1 . . . A 39 VAL CB . 18127 1 110 . 1 1 39 39 VAL N N 15 114.7 0.5 . 1 . . . A 39 VAL N . 18127 1 stop_ save_