################################### # 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 25178 _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 '3D NCACX' . . . 25178 1 2 '3D NCOCX' . . . 25178 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 6 6 VAL C C 13 173.90 . . . . . . A 6 VAL C . 25178 1 2 . 1 1 6 6 VAL CA C 13 61.03 . . . . . . A 6 VAL CA . 25178 1 3 . 1 1 6 6 VAL N N 15 126.40 . . . . . . A 6 VAL N . 25178 1 4 . 1 1 7 7 VAL C C 13 173.40 . . . . . . A 7 VAL C . 25178 1 5 . 1 1 7 7 VAL CA C 13 60.89 . . . . . . A 7 VAL CA . 25178 1 6 . 1 1 7 7 VAL N N 15 126.80 . . . . . . A 7 VAL N . 25178 1 7 . 1 1 8 8 LEU C C 13 174.90 . . . . . . A 8 LEU C . 25178 1 8 . 1 1 8 8 LEU CA C 13 55.57 . . . . . . A 8 LEU CA . 25178 1 9 . 1 1 8 8 LEU N N 15 130.00 . . . . . . A 8 LEU N . 25178 1 10 . 1 1 9 9 ASN C C 13 173.60 . . . . . . A 9 ASN C . 25178 1 11 . 1 1 9 9 ASN CA C 13 53.07 . . . . . . A 9 ASN CA . 25178 1 12 . 1 1 9 9 ASN N N 15 128.30 . . . . . . A 9 ASN N . 25178 1 13 . 1 1 10 10 ALA C C 13 173.70 . . . . . . A 10 ALA C . 25178 1 14 . 1 1 10 10 ALA CA C 13 52.83 . . . . . . A 10 ALA CA . 25178 1 15 . 1 1 10 10 ALA N N 15 129.90 . . . . . . A 10 ALA N . 25178 1 16 . 1 1 11 11 ALA C C 13 175.00 . . . . . . A 11 ALA C . 25178 1 17 . 1 1 11 11 ALA CA C 13 50.28 . . . . . . A 11 ALA CA . 25178 1 18 . 1 1 11 11 ALA N N 15 122.40 . . . . . . A 11 ALA N . 25178 1 19 . 1 1 12 12 SER C C 13 174.60 . . . . . . A 12 SER C . 25178 1 20 . 1 1 12 12 SER CA C 13 57.78 . . . . . . A 12 SER CA . 25178 1 21 . 1 1 12 12 SER N N 15 120.40 . . . . . . A 12 SER N . 25178 1 22 . 1 1 13 13 VAL C C 13 174.80 . . . . . . A 13 VAL C . 25178 1 23 . 1 1 13 13 VAL CA C 13 60.69 . . . . . . A 13 VAL CA . 25178 1 24 . 1 1 13 13 VAL N N 15 126.20 . . . . . . A 13 VAL N . 25178 1 25 . 1 1 14 14 ALA C C 13 171.90 . . . . . . A 14 ALA C . 25178 1 26 . 1 1 14 14 ALA CA C 13 49.92 . . . . . . A 14 ALA CA . 25178 1 27 . 1 1 14 14 ALA N N 15 125.50 . . . . . . A 14 ALA N . 25178 1 28 . 1 1 15 15 GLY C C 13 174.90 . . . . . . A 15 GLY C . 25178 1 29 . 1 1 15 15 GLY CA C 13 50.15 . . . . . . A 15 GLY CA . 25178 1 30 . 1 1 15 15 GLY N N 15 107.80 . . . . . . A 15 GLY N . 25178 1 31 . 1 1 16 16 ALA C C 13 176.70 . . . . . . A 16 ALA C . 25178 1 32 . 1 1 16 16 ALA CA C 13 50.51 . . . . . . A 16 ALA CA . 25178 1 33 . 1 1 16 16 ALA N N 15 124.80 . . . . . . A 16 ALA N . 25178 1 34 . 1 1 17 17 HIS C C 13 174.60 . . . . . . A 17 HIS C . 25178 1 35 . 1 1 17 17 HIS CA C 13 57.94 . . . . . . A 17 HIS CA . 25178 1 36 . 1 1 17 17 HIS N N 15 120.70 . . . . . . A 17 HIS N . 25178 1 37 . 1 1 19 19 ILE C C 13 174.00 . . . . . . A 19 ILE C . 25178 1 38 . 1 1 19 19 ILE CA C 13 60.01 . . . . . . A 19 ILE CA . 25178 1 39 . 1 1 19 19 ILE N N 15 124.20 . . . . . . A 19 ILE N . 25178 1 40 . 1 1 20 20 LEU C C 13 175.90 . . . . . . A 20 LEU C . 25178 1 41 . 1 1 20 20 LEU CA C 13 55.05 . . . . . . A 20 LEU CA . 25178 1 42 . 1 1 20 20 LEU N N 15 124.10 . . . . . . A 20 LEU N . 25178 1 43 . 1 1 21 21 SER C C 13 172.50 . . . . . . A 21 SER C . 25178 1 44 . 1 1 21 21 SER CA C 13 56.69 . . . . . . A 21 SER CA . 25178 1 45 . 1 1 21 21 SER N N 15 118.80 . . . . . . A 21 SER N . 25178 1 46 . 1 1 22 22 PHE C C 13 178.00 . . . . . . A 22 PHE C . 25178 1 47 . 1 1 22 22 PHE CA C 13 58.88 . . . . . . A 22 PHE CA . 25178 1 48 . 1 1 22 22 PHE N N 15 120.80 . . . . . . A 22 PHE N . 25178 1 49 . 1 1 23 23 LEU C C 13 174.10 . . . . . . A 23 LEU C . 25178 1 50 . 1 1 23 23 LEU CA C 13 54.82 . . . . . . A 23 LEU CA . 25178 1 51 . 1 1 23 23 LEU N N 15 116.70 . . . . . . A 23 LEU N . 25178 1 52 . 1 1 24 24 VAL C C 13 175.90 . . . . . . A 24 VAL C . 25178 1 53 . 1 1 24 24 VAL CA C 13 61.96 . . . . . . A 24 VAL CA . 25178 1 54 . 1 1 24 24 VAL N N 15 129.40 . . . . . . A 24 VAL N . 25178 1 55 . 1 1 25 25 PHE C C 13 173.40 . . . . . . A 25 PHE C . 25178 1 56 . 1 1 25 25 PHE CA C 13 54.85 . . . . . . A 25 PHE CA . 25178 1 57 . 1 1 25 25 PHE N N 15 120.70 . . . . . . A 25 PHE N . 25178 1 58 . 1 1 26 26 PHE C C 13 172.70 . . . . . . A 26 PHE C . 25178 1 59 . 1 1 26 26 PHE CA C 13 57.57 . . . . . . A 26 PHE CA . 25178 1 60 . 1 1 26 26 PHE N N 15 122.60 . . . . . . A 26 PHE N . 25178 1 61 . 1 1 27 27 SER C C 13 172.90 . . . . . . A 27 SER C . 25178 1 62 . 1 1 27 27 SER CA C 13 57.82 . . . . . . A 27 SER CA . 25178 1 63 . 1 1 27 27 SER N N 15 119.50 . . . . . . A 27 SER N . 25178 1 64 . 1 1 28 28 ALA C C 13 177.70 . . . . . . A 28 ALA C . 25178 1 65 . 1 1 28 28 ALA CA C 13 49.91 . . . . . . A 28 ALA CA . 25178 1 66 . 1 1 28 28 ALA N N 15 121.90 . . . . . . A 28 ALA N . 25178 1 67 . 1 1 29 29 ALA C C 13 174.90 . . . . . . A 29 ALA C . 25178 1 68 . 1 1 29 29 ALA CA C 13 52.17 . . . . . . A 29 ALA CA . 25178 1 69 . 1 1 29 29 ALA N N 15 126.80 . . . . . . A 29 ALA N . 25178 1 70 . 1 1 30 30 TRP C C 13 174.20 . . . . . . A 30 TRP C . 25178 1 71 . 1 1 30 30 TRP CA C 13 56.21 . . . . . . A 30 TRP CA . 25178 1 72 . 1 1 30 30 TRP N N 15 126.90 . . . . . . A 30 TRP N . 25178 1 73 . 1 1 31 31 TYR C C 13 176.90 . . . . . . A 31 TYR C . 25178 1 74 . 1 1 31 31 TYR CA C 13 53.79 . . . . . . A 31 TYR CA . 25178 1 75 . 1 1 31 31 TYR N N 15 122.10 . . . . . . A 31 TYR N . 25178 1 76 . 1 1 32 32 ILE C C 13 175.00 . . . . . . A 32 ILE C . 25178 1 77 . 1 1 32 32 ILE CA C 13 60.74 . . . . . . A 32 ILE CA . 25178 1 78 . 1 1 32 32 ILE N N 15 125.70 . . . . . . A 32 ILE N . 25178 1 79 . 1 1 33 33 LYS C C 13 173.90 . . . . . . A 33 LYS C . 25178 1 80 . 1 1 33 33 LYS CA C 13 57.94 . . . . . . A 33 LYS CA . 25178 1 81 . 1 1 33 33 LYS N N 15 123.30 . . . . . . A 33 LYS N . 25178 1 82 . 1 1 35 35 ARG C C 13 173.50 . . . . . . A 35 ARG C . 25178 1 83 . 1 1 35 35 ARG CA C 13 57.95 . . . . . . A 35 ARG CA . 25178 1 84 . 1 1 35 35 ARG N N 15 131.80 . . . . . . A 35 ARG N . 25178 1 85 . 1 1 36 36 LEU C C 13 175.40 . . . . . . A 36 LEU C . 25178 1 86 . 1 1 36 36 LEU CA C 13 56.21 . . . . . . A 36 LEU CA . 25178 1 87 . 1 1 36 36 LEU N N 15 125.70 . . . . . . A 36 LEU N . 25178 1 88 . 1 1 37 37 ALA C C 13 174.30 . . . . . . A 37 ALA C . 25178 1 89 . 1 1 37 37 ALA CA C 13 56.25 . . . . . . A 37 ALA CA . 25178 1 90 . 1 1 37 37 ALA N N 15 123.60 . . . . . . A 37 ALA N . 25178 1 91 . 1 1 38 38 PRO C C 13 174.70 . . . . . . A 38 PRO C . 25178 1 92 . 1 1 38 38 PRO CA C 13 60.65 . . . . . . A 38 PRO CA . 25178 1 93 . 1 1 38 38 PRO N N 15 131.60 . . . . . . A 38 PRO N . 25178 1 94 . 1 1 39 39 GLY C C 13 173.50 . . . . . . A 39 GLY C . 25178 1 95 . 1 1 39 39 GLY CA C 13 50.15 . . . . . . A 39 GLY CA . 25178 1 96 . 1 1 39 39 GLY N N 15 106.20 . . . . . . A 39 GLY N . 25178 1 97 . 1 1 41 41 ALA C C 13 174.80 . . . . . . A 41 ALA C . 25178 1 98 . 1 1 41 41 ALA CA C 13 50.70 . . . . . . A 41 ALA CA . 25178 1 99 . 1 1 41 41 ALA N N 15 127.60 . . . . . . A 41 ALA N . 25178 1 100 . 1 1 42 42 TYR C C 13 175.30 . . . . . . A 42 TYR C . 25178 1 101 . 1 1 42 42 TYR CA C 13 55.86 . . . . . . A 42 TYR CA . 25178 1 102 . 1 1 42 42 TYR N N 15 122.40 . . . . . . A 42 TYR N . 25178 1 103 . 1 1 43 43 ALA C C 13 175.00 . . . . . . A 43 ALA C . 25178 1 104 . 1 1 43 43 ALA CA C 13 50.09 . . . . . . A 43 ALA CA . 25178 1 105 . 1 1 43 43 ALA N N 15 129.40 . . . . . . A 43 ALA N . 25178 1 106 . 1 1 44 44 PHE C C 13 172.60 . . . . . . A 44 PHE C . 25178 1 107 . 1 1 44 44 PHE CA C 13 53.10 . . . . . . A 44 PHE CA . 25178 1 108 . 1 1 44 44 PHE N N 15 123.40 . . . . . . A 44 PHE N . 25178 1 109 . 1 1 45 45 TYR C C 13 176.10 . . . . . . A 45 TYR C . 25178 1 110 . 1 1 45 45 TYR CA C 13 54.11 . . . . . . A 45 TYR CA . 25178 1 111 . 1 1 45 45 TYR N N 15 119.80 . . . . . . A 45 TYR N . 25178 1 112 . 1 1 47 47 VAL C C 13 171.20 . . . . . . A 47 VAL C . 25178 1 113 . 1 1 47 47 VAL CA C 13 62.03 . . . . . . A 47 VAL CA . 25178 1 114 . 1 1 47 47 VAL N N 15 130.50 . . . . . . A 47 VAL N . 25178 1 115 . 1 1 48 48 TRP N N 15 125.20 . . . . . . A 48 TRP N . 25178 1 116 . 1 1 49 49 PRO C C 13 173.60 . . . . . . A 49 PRO C . 25178 1 117 . 1 1 49 49 PRO CA C 13 60.69 . . . . . . A 49 PRO CA . 25178 1 118 . 1 1 49 49 PRO N N 15 132.50 . . . . . . A 49 PRO N . 25178 1 119 . 1 1 50 50 LEU C C 13 174.10 . . . . . . A 50 LEU C . 25178 1 120 . 1 1 50 50 LEU CA C 13 53.08 . . . . . . A 50 LEU CA . 25178 1 121 . 1 1 50 50 LEU N N 15 126.80 . . . . . . A 50 LEU N . 25178 1 122 . 1 1 51 51 LEU CA C 13 53.71 . . . . . . A 51 LEU CA . 25178 1 123 . 1 1 51 51 LEU N N 15 126.50 . . . . . . A 51 LEU N . 25178 1 124 . 1 1 52 52 LEU CA C 13 54.24 . . . . . . A 52 LEU CA . 25178 1 125 . 1 1 52 52 LEU N N 15 126.90 . . . . . . A 52 LEU N . 25178 1 126 . 1 1 53 53 LEU CA C 13 53.89 . . . . . . A 53 LEU CA . 25178 1 127 . 1 1 53 53 LEU N N 15 125.50 . . . . . . A 53 LEU N . 25178 1 128 . 1 1 54 54 LEU CA C 13 54.06 . . . . . . A 54 LEU CA . 25178 1 129 . 1 1 54 54 LEU N N 15 126.20 . . . . . . A 54 LEU N . 25178 1 130 . 1 1 55 55 LEU CA C 13 53.75 . . . . . . A 55 LEU CA . 25178 1 131 . 1 1 55 55 LEU N N 15 126.20 . . . . . . A 55 LEU N . 25178 1 132 . 1 1 57 57 LEU CA C 13 53.78 . . . . . . A 57 LEU CA . 25178 1 133 . 1 1 57 57 LEU N N 15 125.80 . . . . . . A 57 LEU N . 25178 1 stop_ save_