################################### # 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_A1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_A1 _Assigned_chem_shift_list.Entry_ID 20074 _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 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 NCA . . . 20074 1 2 NCO . . . 20074 1 3 '2D 13C-13C DARR 2.5 ms mixing' . . . 20074 1 4 '2D 13C-13C DARR 5 ms mixing' . . . 20074 1 5 '2D 13C-13C DARR 20 ms mixing' . . . 20074 1 6 '2D 13C-13C DARR 40 ms mixing' . . . 20074 1 7 '2D 13C-13C DARR 100 ms mixing' . . . 20074 1 8 '2D 13C-13C DARR 200 ms mixing' . . . 20074 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 3 3 ASN C C 13 172.41 0.05 . 1 . . . . 1 ASN C . 20074 1 2 . 1 1 3 3 ASN CA C 13 52.10 0.05 . 1 . . . . 1 ASN CA . 20074 1 3 . 1 1 3 3 ASN CB C 13 41.84 0.05 . 1 . . . . 1 ASN CB . 20074 1 4 . 1 1 3 3 ASN CG C 13 175.11 0.05 . 1 . . . . 1 ASN CG . 20074 1 5 . 1 1 3 3 ASN N N 15 120.42 0.05 . 1 . . . . 1 ASN N . 20074 1 6 . 1 1 4 4 PHE C C 13 173.20 0.05 . 1 . . . . 2 PHE C . 20074 1 7 . 1 1 4 4 PHE CA C 13 56.26 0.05 . 1 . . . . 2 PHE CA . 20074 1 8 . 1 1 4 4 PHE CB C 13 44.42 0.05 . 1 . . . . 2 PHE CB . 20074 1 9 . 1 1 4 4 PHE CD1 C 13 131.25 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 10 . 1 1 4 4 PHE CD2 C 13 132.60 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 11 . 1 1 4 4 PHE CE1 C 13 130.62 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 12 . 1 1 4 4 PHE CE2 C 13 130.62 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 13 . 1 1 4 4 PHE CG C 13 137.79 0.05 . 1 . . . . 2 PHE CG . 20074 1 14 . 1 1 4 4 PHE CZ C 13 131.78 0.05 . 4 . . . . 2 PHE CZ . 20074 1 15 . 1 1 4 4 PHE N N 15 125.95 0.05 . 1 . . . . 2 PHE N . 20074 1 16 . 1 1 5 5 GLY C C 13 171.41 0.05 . 1 . . . . 3 GLY C . 20074 1 17 . 1 1 5 5 GLY CA C 13 44.30 0.05 . 1 . . . . 3 GLY CA . 20074 1 18 . 1 1 5 5 GLY N N 15 113.20 0.05 . 1 . . . . 3 GLY N . 20074 1 19 . 1 1 6 6 ALA C C 13 175.18 0.05 . 1 . . . . 4 ALA C . 20074 1 20 . 1 1 6 6 ALA CA C 13 50.07 0.05 . 1 . . . . 4 ALA CA . 20074 1 21 . 1 1 6 6 ALA CB C 13 21.91 0.05 . 1 . . . . 4 ALA CB . 20074 1 22 . 1 1 6 6 ALA N N 15 120.41 0.05 . 1 . . . . 4 ALA N . 20074 1 23 . 1 1 7 7 ILE C C 13 172.34 0.05 . 1 . . . . 5 ILE C . 20074 1 24 . 1 1 7 7 ILE CA C 13 59.35 0.05 . 1 . . . . 5 ILE CA . 20074 1 25 . 1 1 7 7 ILE CB C 13 43.92 0.05 . 1 . . . . 5 ILE CB . 20074 1 26 . 1 1 7 7 ILE CD1 C 13 14.91 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 27 . 1 1 7 7 ILE CG1 C 13 28.40 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 28 . 1 1 7 7 ILE CG2 C 13 17.33 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 29 . 1 1 7 7 ILE N N 15 118.22 0.05 . 1 . . . . 5 ILE N . 20074 1 30 . 1 1 8 8 LEU C C 13 174.39 0.05 . 1 . . . . 6 LEU C . 20074 1 31 . 1 1 8 8 LEU CA C 13 53.97 0.05 . 1 . . . . 6 LEU CA . 20074 1 32 . 1 1 8 8 LEU CB C 13 45.22 0.05 . 1 . . . . 6 LEU CB . 20074 1 33 . 1 1 8 8 LEU CD1 C 13 27.33 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 34 . 1 1 8 8 LEU CD2 C 13 23.55 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 35 . 1 1 8 8 LEU CG C 13 29.13 0.05 . 1 . . . . 6 LEU CG . 20074 1 36 . 1 1 8 8 LEU N N 15 128.53 0.05 . 1 . . . . 6 LEU N . 20074 1 37 . 2 1 3 3 ASN C C 13 172.41 0.05 . 1 . . . . 1 ASN C . 20074 1 38 . 2 1 3 3 ASN CA C 13 52.10 0.05 . 1 . . . . 1 ASN CA . 20074 1 39 . 2 1 3 3 ASN CB C 13 41.84 0.05 . 1 . . . . 1 ASN CB . 20074 1 40 . 2 1 3 3 ASN CG C 13 175.11 0.05 . 1 . . . . 1 ASN CG . 20074 1 41 . 2 1 3 3 ASN N N 15 120.42 0.05 . 1 . . . . 1 ASN N . 20074 1 42 . 2 1 4 4 PHE C C 13 173.20 0.05 . 1 . . . . 2 PHE C . 20074 1 43 . 2 1 4 4 PHE CA C 13 56.26 0.05 . 1 . . . . 2 PHE CA . 20074 1 44 . 2 1 4 4 PHE CB C 13 44.42 0.05 . 1 . . . . 2 PHE CB . 20074 1 45 . 2 1 4 4 PHE CD1 C 13 131.25 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 46 . 2 1 4 4 PHE CD2 C 13 132.60 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 47 . 2 1 4 4 PHE CE1 C 13 130.62 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 48 . 2 1 4 4 PHE CE2 C 13 130.62 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 49 . 2 1 4 4 PHE CG C 13 137.79 0.05 . 1 . . . . 2 PHE CG . 20074 1 50 . 2 1 4 4 PHE CZ C 13 131.78 0.05 . 4 . . . . 2 PHE CZ . 20074 1 51 . 2 1 4 4 PHE N N 15 125.95 0.05 . 1 . . . . 2 PHE N . 20074 1 52 . 2 1 5 5 GLY C C 13 171.41 0.05 . 1 . . . . 3 GLY C . 20074 1 53 . 2 1 5 5 GLY CA C 13 44.30 0.05 . 1 . . . . 3 GLY CA . 20074 1 54 . 2 1 5 5 GLY N N 15 113.20 0.05 . 1 . . . . 3 GLY N . 20074 1 55 . 2 1 6 6 ALA C C 13 175.18 0.05 . 1 . . . . 4 ALA C . 20074 1 56 . 2 1 6 6 ALA CA C 13 50.07 0.05 . 1 . . . . 4 ALA CA . 20074 1 57 . 2 1 6 6 ALA CB C 13 21.91 0.05 . 1 . . . . 4 ALA CB . 20074 1 58 . 2 1 6 6 ALA N N 15 120.41 0.05 . 1 . . . . 4 ALA N . 20074 1 59 . 2 1 7 7 ILE C C 13 172.34 0.05 . 1 . . . . 5 ILE C . 20074 1 60 . 2 1 7 7 ILE CA C 13 59.28 0.05 . 1 . . . . 5 ILE CA . 20074 1 61 . 2 1 7 7 ILE CB C 13 43.98 0.05 . 1 . . . . 5 ILE CB . 20074 1 62 . 2 1 7 7 ILE CD1 C 13 15.19 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 63 . 2 1 7 7 ILE CG1 C 13 28.73 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 64 . 2 1 7 7 ILE CG2 C 13 16.30 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 65 . 2 1 7 7 ILE N N 15 118.22 0.05 . 1 . . . . 5 ILE N . 20074 1 66 . 2 1 8 8 LEU C C 13 174.39 0.05 . 1 . . . . 6 LEU C . 20074 1 67 . 2 1 8 8 LEU CA C 13 53.97 0.05 . 1 . . . . 6 LEU CA . 20074 1 68 . 2 1 8 8 LEU CB C 13 45.22 0.05 . 1 . . . . 6 LEU CB . 20074 1 69 . 2 1 8 8 LEU CD1 C 13 27.33 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 70 . 2 1 8 8 LEU CD2 C 13 23.55 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 71 . 2 1 8 8 LEU CG C 13 29.13 0.05 . 1 . . . . 6 LEU CG . 20074 1 72 . 2 1 8 8 LEU N N 15 128.53 0.05 . 1 . . . . 6 LEU N . 20074 1 73 . 3 1 3 3 ASN C C 13 171.67 0.05 . 1 . . . . 1 ASN C . 20074 1 74 . 3 1 3 3 ASN CA C 13 51.95 0.05 . 1 . . . . 1 ASN CA . 20074 1 75 . 3 1 3 3 ASN CB C 13 41.62 0.05 . 1 . . . . 1 ASN CB . 20074 1 76 . 3 1 3 3 ASN CG C 13 174.78 0.05 . 1 . . . . 1 ASN CG . 20074 1 77 . 3 1 3 3 ASN N N 15 119.69 0.05 . 1 . . . . 1 ASN N . 20074 1 78 . 3 1 4 4 PHE C C 13 175.27 0.05 . 1 . . . . 2 PHE C . 20074 1 79 . 3 1 4 4 PHE CA C 13 55.56 0.05 . 1 . . . . 2 PHE CA . 20074 1 80 . 3 1 4 4 PHE CB C 13 42.79 0.05 . 1 . . . . 2 PHE CB . 20074 1 81 . 3 1 4 4 PHE CD1 C 13 131.27 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 82 . 3 1 4 4 PHE CD2 C 13 131.27 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 83 . 3 1 4 4 PHE CE1 C 13 132.60 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 84 . 3 1 4 4 PHE CE2 C 13 132.60 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 85 . 3 1 4 4 PHE CG C 13 137.04 0.05 . 1 . . . . 2 PHE CG . 20074 1 86 . 3 1 4 4 PHE CZ C 13 131.72 0.05 . 4 . . . . 2 PHE CZ . 20074 1 87 . 3 1 4 4 PHE N N 15 120.36 0.05 . 1 . . . . 2 PHE N . 20074 1 88 . 3 1 5 5 GLY C C 13 168.74 0.05 . 1 . . . . 3 GLY C . 20074 1 89 . 3 1 5 5 GLY CA C 13 48.06 0.05 . 1 . . . . 3 GLY CA . 20074 1 90 . 3 1 5 5 GLY N N 15 115.53 0.05 . 1 . . . . 3 GLY N . 20074 1 91 . 3 1 6 6 ALA C C 13 174.31 0.05 . 1 . . . . 4 ALA C . 20074 1 92 . 3 1 6 6 ALA CA C 13 49.51 0.05 . 1 . . . . 4 ALA CA . 20074 1 93 . 3 1 6 6 ALA CB C 13 21.09 0.05 . 1 . . . . 4 ALA CB . 20074 1 94 . 3 1 6 6 ALA N N 15 127.05 0.05 . 1 . . . . 4 ALA N . 20074 1 95 . 3 1 7 7 ILE C C 13 173.57 0.05 . 1 . . . . 5 ILE C . 20074 1 96 . 3 1 7 7 ILE CA C 13 59.89 0.05 . 1 . . . . 5 ILE CA . 20074 1 97 . 3 1 7 7 ILE CB C 13 41.33 0.05 . 1 . . . . 5 ILE CB . 20074 1 98 . 3 1 7 7 ILE CD1 C 13 15.25 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 99 . 3 1 7 7 ILE CG1 C 13 28.09 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 100 . 3 1 7 7 ILE CG2 C 13 16.65 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 101 . 3 1 7 7 ILE N N 15 119.52 0.05 . 1 . . . . 5 ILE N . 20074 1 102 . 3 1 8 8 LEU C C 13 175.01 0.05 . 1 . . . . 6 LEU C . 20074 1 103 . 3 1 8 8 LEU CA C 13 54.47 0.05 . 1 . . . . 6 LEU CA . 20074 1 104 . 3 1 8 8 LEU CB C 13 44.11 0.05 . 1 . . . . 6 LEU CB . 20074 1 105 . 3 1 8 8 LEU CD1 C 13 25.87 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 106 . 3 1 8 8 LEU CD2 C 13 23.20 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 107 . 3 1 8 8 LEU CG C 13 29.33 0.05 . 1 . . . . 6 LEU CG . 20074 1 108 . 3 1 8 8 LEU N N 15 126.79 0.05 . 1 . . . . 6 LEU N . 20074 1 109 . 4 1 3 3 ASN C C 13 171.67 0.05 . 1 . . . . 1 ASN C . 20074 1 110 . 4 1 3 3 ASN CA C 13 51.95 0.05 . 1 . . . . 1 ASN CA . 20074 1 111 . 4 1 3 3 ASN CB C 13 41.62 0.05 . 1 . . . . 1 ASN CB . 20074 1 112 . 4 1 3 3 ASN CG C 13 174.78 0.05 . 1 . . . . 1 ASN CG . 20074 1 113 . 4 1 3 3 ASN N N 15 119.69 0.05 . 1 . . . . 1 ASN N . 20074 1 114 . 4 1 4 4 PHE C C 13 175.27 0.05 . 1 . . . . 2 PHE C . 20074 1 115 . 4 1 4 4 PHE CA C 13 55.56 0.05 . 1 . . . . 2 PHE CA . 20074 1 116 . 4 1 4 4 PHE CB C 13 42.79 0.05 . 1 . . . . 2 PHE CB . 20074 1 117 . 4 1 4 4 PHE CD1 C 13 131.27 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 118 . 4 1 4 4 PHE CD2 C 13 131.27 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 119 . 4 1 4 4 PHE CE1 C 13 132.60 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 120 . 4 1 4 4 PHE CE2 C 13 132.60 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 121 . 4 1 4 4 PHE CG C 13 137.04 0.05 . 1 . . . . 2 PHE CG . 20074 1 122 . 4 1 4 4 PHE CZ C 13 131.72 0.05 . 4 . . . . 2 PHE CZ . 20074 1 123 . 4 1 4 4 PHE N N 15 120.36 0.05 . 1 . . . . 2 PHE N . 20074 1 124 . 4 1 5 5 GLY C C 13 168.97 0.05 . 1 . . . . 3 GLY C . 20074 1 125 . 4 1 5 5 GLY CA C 13 48.06 0.05 . 1 . . . . 3 GLY CA . 20074 1 126 . 4 1 5 5 GLY N N 15 115.53 0.05 . 1 . . . . 3 GLY N . 20074 1 127 . 4 1 6 6 ALA C C 13 174.31 0.05 . 1 . . . . 4 ALA C . 20074 1 128 . 4 1 6 6 ALA CA C 13 49.51 0.05 . 1 . . . . 4 ALA CA . 20074 1 129 . 4 1 6 6 ALA CB C 13 21.09 0.05 . 1 . . . . 4 ALA CB . 20074 1 130 . 4 1 6 6 ALA N N 15 127.76 0.05 . 1 . . . . 4 ALA N . 20074 1 131 . 4 1 7 7 ILE C C 13 173.57 0.05 . 1 . . . . 5 ILE C . 20074 1 132 . 4 1 7 7 ILE CA C 13 59.85 0.05 . 1 . . . . 5 ILE CA . 20074 1 133 . 4 1 7 7 ILE CB C 13 41.97 0.05 . 1 . . . . 5 ILE CB . 20074 1 134 . 4 1 7 7 ILE CD1 C 13 15.13 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 135 . 4 1 7 7 ILE CG1 C 13 28.13 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 136 . 4 1 7 7 ILE CG2 C 13 16.60 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 137 . 4 1 7 7 ILE N N 15 119.52 0.05 . 1 . . . . 5 ILE N . 20074 1 138 . 4 1 8 8 LEU C C 13 175.01 0.05 . 1 . . . . 6 LEU C . 20074 1 139 . 4 1 8 8 LEU CA C 13 54.47 0.05 . 1 . . . . 6 LEU CA . 20074 1 140 . 4 1 8 8 LEU CB C 13 44.11 0.05 . 1 . . . . 6 LEU CB . 20074 1 141 . 4 1 8 8 LEU CD1 C 13 25.87 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 142 . 4 1 8 8 LEU CD2 C 13 23.20 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 143 . 4 1 8 8 LEU CG C 13 29.33 0.05 . 1 . . . . 6 LEU CG . 20074 1 144 . 4 1 8 8 LEU N N 15 126.79 0.05 . 1 . . . . 6 LEU N . 20074 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 20074 1 1 10 20074 1 1 11 20074 1 1 12 20074 1 1 14 20074 1 2 45 20074 1 2 46 20074 1 2 47 20074 1 2 48 20074 1 2 50 20074 1 3 81 20074 1 3 82 20074 1 3 83 20074 1 3 84 20074 1 3 86 20074 1 4 117 20074 1 4 118 20074 1 4 119 20074 1 4 120 20074 1 4 122 20074 1 stop_ save_