################################### # 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 36243 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 CC DARR' 1 $sample_1 anisotropic 36243 1 2 '2D NCaCX' 1 $sample_1 anisotropic 36243 1 3 '2D NCoCX' 1 $sample_1 anisotropic 36243 1 4 '3D NCACX' 1 $sample_1 anisotropic 36243 1 5 '3D NCOCX' 1 $sample_1 anisotropic 36243 1 6 '2D CC DARR' 4 $sample_4 anisotropic 36243 1 7 '2D NC TEDOR' 4 $sample_4 anisotropic 36243 1 8 '2D NCoCX' 3 $sample_3 anisotropic 36243 1 9 '2D NCaCX' 3 $sample_3 anisotropic 36243 1 10 '2D CC DARR' 3 $sample_3 anisotropic 36243 1 11 '2D NCoCX' 2 $sample_2 anisotropic 36243 1 12 '2D NCaCX' 2 $sample_2 anisotropic 36243 1 13 '2D CC DARR' 2 $sample_2 anisotropic 36243 1 14 '2D NC TEDOR' 2 $sample_2 anisotropic 36243 1 15 '2D NC TEDOR' 1 $sample_1 anisotropic 36243 1 16 '2D NC TEDOR' 3 $sample_3 anisotropic 36243 1 17 '2D ChhC' 4 $sample_4 anisotropic 36243 1 18 '2D NCaCX' 1 $sample_1 anisotropic 36243 1 19 '2D CC DARR' 1 $sample_1 anisotropic 36243 1 20 '2D NCoCX' 1 $sample_1 anisotropic 36243 1 21 '3D NCACX' 1 $sample_1 anisotropic 36243 1 22 '3D NCOCX' 1 $sample_1 anisotropic 36243 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 39 39 VAL C C 13 173.1 0.2 . 1 . . . . A 1 VAL C . 36243 1 2 . 1 . 1 39 39 VAL CA C 13 60.5 0.2 . 1 . . . . A 1 VAL CA . 36243 1 3 . 1 . 1 39 39 VAL CB C 13 35.1 0.2 . 1 . . . . A 1 VAL CB . 36243 1 4 . 1 . 1 39 39 VAL CG1 C 13 20.7 0.2 . 2 . . . . A 1 VAL CG1 . 36243 1 5 . 1 . 1 39 39 VAL CG2 C 13 20.7 0.2 . 2 . . . . A 1 VAL CG2 . 36243 1 6 . 1 . 1 39 39 VAL N N 15 121.9 0.3 . 1 . . . . A 1 VAL N . 36243 1 7 . 1 . 1 40 40 PHE C C 13 174.1 0.2 . 1 . . . . A 2 PHE C . 36243 1 8 . 1 . 1 40 40 PHE CA C 13 56 0.2 . 1 . . . . A 2 PHE CA . 36243 1 9 . 1 . 1 40 40 PHE CB C 13 41.2 0.5 . 1 . . . . A 2 PHE CB . 36243 1 10 . 1 . 1 40 40 PHE CG C 13 138.9 0.2 . 1 . . . . A 2 PHE CG . 36243 1 11 . 1 . 1 40 40 PHE CD1 C 13 131.8 0.2 . 3 . . . . A 2 PHE CD1 . 36243 1 12 . 1 . 1 40 40 PHE CD2 C 13 131.8 0.2 . 3 . . . . A 2 PHE CD2 . 36243 1 13 . 1 . 1 40 40 PHE CE1 C 13 130.3 0.2 . 3 . . . . A 2 PHE CE1 . 36243 1 14 . 1 . 1 40 40 PHE CE2 C 13 130.3 0.2 . 3 . . . . A 2 PHE CE2 . 36243 1 15 . 1 . 1 40 40 PHE CZ C 13 127.7 0.2 . 1 . . . . A 2 PHE CZ . 36243 1 16 . 1 . 1 40 40 PHE N N 15 124.5 0.3 . 1 . . . . A 2 PHE N . 36243 1 17 . 1 . 1 41 41 ASN CA C 13 54.2 0.2 . 1 . . . . A 3 ASN CA . 36243 1 18 . 1 . 1 41 41 ASN N N 15 125.6 0.3 . 1 . . . . A 3 ASN N . 36243 1 19 . 1 . 1 42 42 ASN C C 13 173.1 0.2 . 1 . . . . A 4 ASN C . 36243 1 20 . 1 . 1 42 42 ASN CA C 13 51.9 0.2 . 1 . . . . A 4 ASN CA . 36243 1 21 . 1 . 1 42 42 ASN CB C 13 40.8 0.2 . 1 . . . . A 4 ASN CB . 36243 1 22 . 1 . 1 42 42 ASN N N 15 120.5 0.3 . 1 . . . . A 4 ASN N . 36243 1 23 . 1 . 1 43 43 CYS C C 13 178.1 0.2 . 1 . . . . A 5 CYS C . 36243 1 24 . 1 . 1 43 43 CYS CA C 13 54.1 0.2 . 1 . . . . A 5 CYS CA . 36243 1 25 . 1 . 1 43 43 CYS CB C 13 36.2 0.2 . 1 . . . . A 5 CYS CB . 36243 1 26 . 1 . 1 43 43 CYS N N 15 120.9 0.3 . 1 . . . . A 5 CYS N . 36243 1 27 . 1 . 1 44 44 SER C C 13 173.5 0.2 . 1 . . . . A 6 SER C . 36243 1 28 . 1 . 1 44 44 SER CA C 13 55.9 0.2 . 1 . . . . A 6 SER CA . 36243 1 29 . 1 . 1 44 44 SER CB C 13 67.1 0.2 . 1 . . . . A 6 SER CB . 36243 1 30 . 1 . 1 44 44 SER N N 15 113.1 0.3 . 1 . . . . A 6 SER N . 36243 1 31 . 1 . 1 45 45 GLU C C 13 173 0.2 . 1 . . . . A 7 GLU C . 36243 1 32 . 1 . 1 45 45 GLU CA C 13 56.9 0.2 . 1 . . . . A 7 GLU CA . 36243 1 33 . 1 . 1 45 45 GLU CB C 13 25.5 0.2 . 1 . . . . A 7 GLU CB . 36243 1 34 . 1 . 1 45 45 GLU CG C 13 35.5 0.2 . 1 . . . . A 7 GLU CG . 36243 1 35 . 1 . 1 45 45 GLU CD C 13 181.5 0.2 . 1 . . . . A 7 GLU CD . 36243 1 36 . 1 . 1 45 45 GLU N N 15 117.1 0.3 . 1 . . . . A 7 GLU N . 36243 1 37 . 1 . 1 46 46 VAL C C 13 174.5 0.2 . 1 . . . . A 8 VAL C . 36243 1 38 . 1 . 1 46 46 VAL CA C 13 59.4 0.2 . 1 . . . . A 8 VAL CA . 36243 1 39 . 1 . 1 46 46 VAL CB C 13 35.3 0.2 . 1 . . . . A 8 VAL CB . 36243 1 40 . 1 . 1 46 46 VAL CG1 C 13 20.7 0.2 . 2 . . . . A 8 VAL CG1 . 36243 1 41 . 1 . 1 46 46 VAL CG2 C 13 20.7 0.2 . 2 . . . . A 8 VAL CG2 . 36243 1 42 . 1 . 1 46 46 VAL N N 15 120 0.3 . 1 . . . . A 8 VAL N . 36243 1 43 . 1 . 1 47 47 GLN C C 13 175.3 0.2 . 1 . . . . A 9 GLN C . 36243 1 44 . 1 . 1 47 47 GLN CA C 13 53 0.2 . 1 . . . . A 9 GLN CA . 36243 1 45 . 1 . 1 47 47 GLN CB C 13 33.1 0.2 . 1 . . . . A 9 GLN CB . 36243 1 46 . 1 . 1 47 47 GLN CG C 13 35.3 0.2 . 1 . . . . A 9 GLN CG . 36243 1 47 . 1 . 1 47 47 GLN CD C 13 177 0.2 . 1 . . . . A 9 GLN CD . 36243 1 48 . 1 . 1 47 47 GLN N N 15 122.8 0.3 . 1 . . . . A 9 GLN N . 36243 1 49 . 1 . 1 47 47 GLN NE2 N 15 111.4 0.2 . 1 . . . . A 9 GLN NE2 . 36243 1 50 . 1 . 1 48 48 ILE C C 13 173.8 0.2 . 1 . . . . A 10 ILE C . 36243 1 51 . 1 . 1 48 48 ILE CA C 13 59.1 0.2 . 1 . . . . A 10 ILE CA . 36243 1 52 . 1 . 1 48 48 ILE CB C 13 39.3 0.2 . 1 . . . . A 10 ILE CB . 36243 1 53 . 1 . 1 48 48 ILE CG1 C 13 26.9 0.2 . 1 . . . . A 10 ILE CG1 . 36243 1 54 . 1 . 1 48 48 ILE CG2 C 13 16.7 0.2 . 1 . . . . A 10 ILE CG2 . 36243 1 55 . 1 . 1 48 48 ILE CD1 C 13 13.8 0.2 . 1 . . . . A 10 ILE CD1 . 36243 1 56 . 1 . 1 48 48 ILE N N 15 123.5 0.3 . 1 . . . . A 10 ILE N . 36243 1 57 . 1 . 1 49 49 GLY C C 13 170.6 0.2 . 1 . . . . A 11 GLY C . 36243 1 58 . 1 . 1 49 49 GLY CA C 13 43.9 0.2 . 1 . . . . A 11 GLY CA . 36243 1 59 . 1 . 1 49 49 GLY N N 15 115 0.2 . 1 . . . . A 11 GLY N . 36243 1 60 . 1 . 1 50 50 ASN C C 13 174.4 0.2 . 1 . . . . A 12 ASN C . 36243 1 61 . 1 . 1 50 50 ASN CA C 13 50.6 0.2 . 1 . . . . A 12 ASN CA . 36243 1 62 . 1 . 1 50 50 ASN CB C 13 42.2 0.2 . 1 . . . . A 12 ASN CB . 36243 1 63 . 1 . 1 50 50 ASN CG C 13 176.7 0.2 . 1 . . . . A 12 ASN CG . 36243 1 64 . 1 . 1 50 50 ASN N N 15 116.5 0.3 . 1 . . . . A 12 ASN N . 36243 1 65 . 1 . 1 50 50 ASN ND2 N 15 111.2 0.3 . 1 . . . . A 12 ASN ND2 . 36243 1 66 . 1 . 1 51 51 TYR C C 13 175.3 0.2 . 1 . . . . A 13 TYR C . 36243 1 67 . 1 . 1 51 51 TYR CA C 13 58.4 0.2 . 1 . . . . A 13 TYR CA . 36243 1 68 . 1 . 1 51 51 TYR CB C 13 35.2 0.2 . 1 . . . . A 13 TYR CB . 36243 1 69 . 1 . 1 51 51 TYR CD1 C 13 133.5 0.2 . 3 . . . . A 13 TYR CD1 . 36243 1 70 . 1 . 1 51 51 TYR CD2 C 13 133.5 0.2 . 3 . . . . A 13 TYR CD2 . 36243 1 71 . 1 . 1 51 51 TYR CE1 C 13 117 0.2 . 3 . . . . A 13 TYR CE1 . 36243 1 72 . 1 . 1 51 51 TYR CE2 C 13 117 0.2 . 3 . . . . A 13 TYR CE2 . 36243 1 73 . 1 . 1 51 51 TYR CZ C 13 156.5 0.2 . 1 . . . . A 13 TYR CZ . 36243 1 74 . 1 . 1 51 51 TYR N N 15 111.4 0.3 . 1 . . . . A 13 TYR N . 36243 1 75 . 1 . 1 52 52 ASN C C 13 175.4 0.2 . 1 . . . . A 14 ASN C . 36243 1 76 . 1 . 1 52 52 ASN CA C 13 52.8 0.2 . 1 . . . . A 14 ASN CA . 36243 1 77 . 1 . 1 52 52 ASN CB C 13 39.3 0.2 . 1 . . . . A 14 ASN CB . 36243 1 78 . 1 . 1 52 52 ASN CG C 13 177 0.2 . 1 . . . . A 14 ASN CG . 36243 1 79 . 1 . 1 52 52 ASN N N 15 117 0.3 . 1 . . . . A 14 ASN N . 36243 1 80 . 1 . 1 52 52 ASN ND2 N 15 109.3 0.3 . 1 . . . . A 14 ASN ND2 . 36243 1 81 . 1 . 1 53 53 SER C C 13 172.4 0.2 . 1 . . . . A 15 SER C . 36243 1 82 . 1 . 1 53 53 SER CA C 13 56.7 0.2 . 1 . . . . A 15 SER CA . 36243 1 83 . 1 . 1 53 53 SER CB C 13 65.1 0.2 . 1 . . . . A 15 SER CB . 36243 1 84 . 1 . 1 53 53 SER N N 15 113.9 0.3 . 1 . . . . A 15 SER N . 36243 1 85 . 1 . 1 54 54 LEU C C 13 175 0.2 . 1 . . . . A 16 LEU C . 36243 1 86 . 1 . 1 54 54 LEU CA C 13 55 0.2 . 1 . . . . A 16 LEU CA . 36243 1 87 . 1 . 1 54 54 LEU CB C 13 44.2 0.2 . 1 . . . . A 16 LEU CB . 36243 1 88 . 1 . 1 54 54 LEU CG C 13 28.7 0.2 . 1 . . . . A 16 LEU CG . 36243 1 89 . 1 . 1 54 54 LEU CD1 C 13 25.9 0.2 . 1 . . . . A 16 LEU CD1 . 36243 1 90 . 1 . 1 54 54 LEU CD2 C 13 23.3 0.2 . 1 . . . . A 16 LEU CD2 . 36243 1 91 . 1 . 1 54 54 LEU N N 15 134 0.3 . 1 . . . . A 16 LEU N . 36243 1 92 . 1 . 1 55 55 VAL CA C 13 60.5 0.2 . 1 . . . . A 17 VAL CA . 36243 1 93 . 1 . 1 55 55 VAL CB C 13 33.3 0.2 . 1 . . . . A 17 VAL CB . 36243 1 94 . 1 . 1 55 55 VAL CG1 C 13 20.9 0.2 . 1 . . . . A 17 VAL CG1 . 36243 1 95 . 1 . 1 55 55 VAL CG2 C 13 20.2 0.2 . 1 . . . . A 17 VAL CG2 . 36243 1 96 . 1 . 1 55 55 VAL N N 15 125.4 0.3 . 1 . . . . A 17 VAL N . 36243 1 97 . 1 . 1 56 56 ALA CA C 13 52.1 0.2 . 1 . . . . A 18 ALA CA . 36243 1 98 . 1 . 1 56 56 ALA CB C 13 19.3 0.2 . 1 . . . . A 18 ALA CB . 36243 1 99 . 1 . 1 56 56 ALA N N 15 124.6 0.3 . 1 . . . . A 18 ALA N . 36243 1 100 . 1 . 1 57 57 PRO CA C 13 61 0.2 . 1 . . . . A 19 PRO CA . 36243 1 101 . 1 . 1 57 57 PRO CB C 13 31.7 0.2 . 1 . . . . A 19 PRO CB . 36243 1 102 . 1 . 1 57 57 PRO CG C 13 26.9 0.2 . 1 . . . . A 19 PRO CG . 36243 1 103 . 1 . 1 57 57 PRO CD C 13 49.8 0.2 . 1 . . . . A 19 PRO CD . 36243 1 104 . 1 . 1 58 58 PRO CA C 13 62.3 0.2 . 1 . . . . A 20 PRO CA . 36243 1 105 . 1 . 1 58 58 PRO CB C 13 31.7 0.2 . 1 . . . . A 20 PRO CB . 36243 1 106 . 1 . 1 58 58 PRO CG C 13 27 0.2 . 1 . . . . A 20 PRO CG . 36243 1 107 . 1 . 1 58 58 PRO CD C 13 49.9 0.2 . 1 . . . . A 20 PRO CD . 36243 1 108 . 1 . 1 59 59 ARG CA C 13 57.3 0.2 . 1 . . . . A 21 ARG CA . 36243 1 109 . 1 . 1 59 59 ARG CB C 13 31.7 0.2 . 1 . . . . A 21 ARG CB . 36243 1 110 . 1 . 1 59 59 ARG CG C 13 27.1 0.2 . 1 . . . . A 21 ARG CG . 36243 1 111 . 1 . 1 59 59 ARG CD C 13 43.2 0.2 . 1 . . . . A 21 ARG CD . 36243 1 112 . 1 . 1 59 59 ARG N N 15 111.8 0.3 . 1 . . . . A 21 ARG N . 36243 1 stop_ save_