################################### # 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 27480 _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 1H-15N inverse CP' . . . 27480 1 2 '2D 1H-13C inverse CP' . . . 27480 1 3 '3D HCCH-TOCSY' . . . 27480 1 4 '3D HNCO' . . . 27480 1 5 '3D HNCA' . . . 27480 1 6 '3D HCOCAHA' . . . 27480 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27480 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.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 1 1 ZAE H H 1 6.785 0.00 . 1 . . . . . 1 ZAE H . 27480 1 2 . 1 1 1 1 ZAE H12 H 1 2.708 0.00 . 1 . . . . . 1 ZAE H12 . 27480 1 3 . 1 1 1 1 ZAE HA H 1 4.444 0.03 . 1 . . . . . 1 ZAE HA . 27480 1 4 . 1 1 1 1 ZAE HB2 H 1 3.141 0.00 . 1 . . . . . 1 ZAE HB2 . 27480 1 5 . 1 1 1 1 ZAE HB3 H 1 3.775 0.00 . 1 . . . . . 1 ZAE HB3 . 27480 1 6 . 1 1 1 1 ZAE C C 13 176.702 0.00 . 1 . . . . . 1 ZAE C . 27480 1 7 . 1 1 1 1 ZAE C10 C 13 33.680 0.02 . 1 . . . . . 1 ZAE C10 . 27480 1 8 . 1 1 1 1 ZAE CA C 13 64.487 0.00 . 1 . . . . . 1 ZAE CA . 27480 1 9 . 1 1 1 1 ZAE CB C 13 38.659 0.05 . 1 . . . . . 1 ZAE CB . 27480 1 10 . 1 1 1 1 ZAE N N 15 110.610 0.09 . 1 . . . . . 1 ZAE N . 27480 1 11 . 1 1 2 2 ILE H H 1 8.623 0.00 . 1 . . . . . 2 ILE H . 27480 1 12 . 1 1 2 2 ILE HA H 1 5.185 0.00 . 1 . . . . . 2 ILE HA . 27480 1 13 . 1 1 2 2 ILE HB H 1 1.073 0.00 . 1 . . . . . 2 ILE HB . 27480 1 14 . 1 1 2 2 ILE HG12 H 1 0.396 0.00 . 1 . . . . . 2 ILE HG12 . 27480 1 15 . 1 1 2 2 ILE HG13 H 1 1.236 0.00 . 1 . . . . . 2 ILE HG13 . 27480 1 16 . 1 1 2 2 ILE HG21 H 1 0.262 0.00 . 1 . . . . . 2 ILE HG22 . 27480 1 17 . 1 1 2 2 ILE HG22 H 1 0.262 0.00 . 1 . . . . . 2 ILE HG22 . 27480 1 18 . 1 1 2 2 ILE HG23 H 1 0.262 0.00 . 1 . . . . . 2 ILE HG22 . 27480 1 19 . 1 1 2 2 ILE HD11 H 1 0.522 0.00 . 1 . . . . . 2 ILE HD12 . 27480 1 20 . 1 1 2 2 ILE HD12 H 1 0.522 0.00 . 1 . . . . . 2 ILE HD12 . 27480 1 21 . 1 1 2 2 ILE HD13 H 1 0.522 0.00 . 1 . . . . . 2 ILE HD12 . 27480 1 22 . 1 1 2 2 ILE C C 13 172.636 0.00 . 1 . . . . . 2 ILE C . 27480 1 23 . 1 1 2 2 ILE CA C 13 58.936 0.00 . 1 . . . . . 2 ILE CA . 27480 1 24 . 1 1 2 2 ILE CB C 13 42.461 0.00 . 1 . . . . . 2 ILE CB . 27480 1 25 . 1 1 2 2 ILE CG1 C 13 26.988 0.01 . 1 . . . . . 2 ILE CG1 . 27480 1 26 . 1 1 2 2 ILE CG2 C 13 17.171 0.00 . 1 . . . . . 2 ILE CG2 . 27480 1 27 . 1 1 2 2 ILE CD1 C 13 14.586 0.00 . 1 . . . . . 2 ILE CD1 . 27480 1 28 . 1 1 2 2 ILE N N 15 129.539 0.00 . 1 . . . . . 2 ILE N . 27480 1 29 . 1 1 3 3 SER H H 1 9.252 0.00 . 1 . . . . . 3 SER H . 27480 1 30 . 1 1 3 3 SER HA H 1 5.440 0.00 . 1 . . . . . 3 SER HA . 27480 1 31 . 1 1 3 3 SER HB2 H 1 3.736 0.00 . 1 . . . . . 3 SER HB2 . 27480 1 32 . 1 1 3 3 SER HB3 H 1 3.689 0.04 . 1 . . . . . 3 SER HB3 . 27480 1 33 . 1 1 3 3 SER C C 13 172.656 0.00 . 1 . . . . . 3 SER C . 27480 1 34 . 1 1 3 3 SER CA C 13 57.104 0.00 . 1 . . . . . 3 SER CA . 27480 1 35 . 1 1 3 3 SER CB C 13 66.587 0.00 . 1 . . . . . 3 SER CB . 27480 1 36 . 1 1 3 3 SER N N 15 120.235 0.00 . 1 . . . . . 3 SER N . 27480 1 37 . 1 1 4 4 DGN H H 1 8.776 0.00 . 1 . . . . . 4 DGN H . 27480 1 38 . 1 1 4 4 DGN HA H 1 5.403 0.00 . 1 . . . . . 4 DGN HA . 27480 1 39 . 1 1 4 4 DGN HB2 H 1 2.046 0.00 . 1 . . . . . 4 DGN HB2 . 27480 1 40 . 1 1 4 4 DGN HB3 H 1 1.991 0.00 . 1 . . . . . 4 DGN HB3 . 27480 1 41 . 1 1 4 4 DGN HG2 H 1 2.189 0.00 . 1 . . . . . 4 DGN HG2 . 27480 1 42 . 1 1 4 4 DGN HG3 H 1 2.230 0.00 . 1 . . . . . 4 DGN HG3 . 27480 1 43 . 1 1 4 4 DGN HE21 H 1 11.370 0.00 . 1 . . . . . 4 DGN HE21 . 27480 1 44 . 1 1 4 4 DGN HE22 H 1 8.486 0.00 . 1 . . . . . 4 DGN HE22 . 27480 1 45 . 1 1 4 4 DGN C C 13 174.301 0.00 . 1 . . . . . 4 DGN C . 27480 1 46 . 1 1 4 4 DGN CA C 13 54.987 0.00 . 1 . . . . . 4 DGN CA . 27480 1 47 . 1 1 4 4 DGN CB C 13 32.190 0.00 . 1 . . . . . 4 DGN CB . 27480 1 48 . 1 1 4 4 DGN CG C 13 33.590 0.00 . 1 . . . . . 4 DGN CG . 27480 1 49 . 1 1 4 4 DGN N N 15 121.456 0.00 . 1 . . . . . 4 DGN N . 27480 1 50 . 1 1 4 4 DGN NE2 N 15 41.090 0.00 . 1 . . . . . 4 DGN NE2 . 27480 1 51 . 1 1 5 5 28J H H 1 8.242 0.00 . 1 . . . . . 5 28J H . 27480 1 52 . 1 1 5 5 28J HA H 1 5.211 0.00 . 1 . . . . . 5 28J HA . 27480 1 53 . 1 1 5 5 28J HB H 1 1.563 0.00 . 1 . . . . . 5 28J HB . 27480 1 54 . 1 1 5 5 28J HG12 H 1 0.916 0.00 . 1 . . . . . 5 28J HG12 . 27480 1 55 . 1 1 5 5 28J HG13 H 1 1.264 0.00 . 1 . . . . . 5 28J HG13 . 27480 1 56 . 1 1 5 5 28J HG22 H 1 0.799 0.00 . 1 . . . . . 5 28J HG22 . 27480 1 57 . 1 1 5 5 28J HD12 H 1 0.600 0.00 . 1 . . . . . 5 28J HD12 . 27480 1 58 . 1 1 5 5 28J C C 13 175.220 0.00 . 1 . . . . . 5 28J C . 27480 1 59 . 1 1 5 5 28J CA C 13 57.067 0.00 . 1 . . . . . 5 28J CA . 27480 1 60 . 1 1 5 5 28J CB C 13 44.096 0.00 . 1 . . . . . 5 28J CB . 27480 1 61 . 1 1 5 5 28J CG1 C 13 29.865 0.00 . 1 . . . . . 5 28J CG1 . 27480 1 62 . 1 1 5 5 28J CG2 C 13 16.468 0.00 . 1 . . . . . 5 28J CG2 . 27480 1 63 . 1 1 5 5 28J CD1 C 13 14.818 0.00 . 1 . . . . . 5 28J CD1 . 27480 1 64 . 1 1 5 5 28J N N 15 113.135 0.00 . 1 . . . . . 5 28J N . 27480 1 65 . 1 1 6 6 ILE H H 1 8.384 0.00 . 1 . . . . . 6 ILE H . 27480 1 66 . 1 1 6 6 ILE HA H 1 5.541 0.00 . 1 . . . . . 6 ILE HA . 27480 1 67 . 1 1 6 6 ILE HB H 1 1.895 0.00 . 1 . . . . . 6 ILE HB . 27480 1 68 . 1 1 6 6 ILE HG12 H 1 1.067 0.00 . 1 . . . . . 6 ILE HG12 . 27480 1 69 . 1 1 6 6 ILE HG13 H 1 1.358 0.00 . 1 . . . . . 6 ILE HG13 . 27480 1 70 . 1 1 6 6 ILE HG21 H 1 1.128 0.00 . 1 . . . . . 6 ILE HG22 . 27480 1 71 . 1 1 6 6 ILE HG22 H 1 1.128 0.00 . 1 . . . . . 6 ILE HG22 . 27480 1 72 . 1 1 6 6 ILE HG23 H 1 1.128 0.00 . 1 . . . . . 6 ILE HG22 . 27480 1 73 . 1 1 6 6 ILE HD11 H 1 0.768 0.00 . 1 . . . . . 6 ILE HD12 . 27480 1 74 . 1 1 6 6 ILE HD12 H 1 0.768 0.00 . 1 . . . . . 6 ILE HD12 . 27480 1 75 . 1 1 6 6 ILE HD13 H 1 0.768 0.00 . 1 . . . . . 6 ILE HD12 . 27480 1 76 . 1 1 6 6 ILE C C 13 176.148 0.00 . 1 . . . . . 6 ILE C . 27480 1 77 . 1 1 6 6 ILE CA C 13 57.191 0.00 . 1 . . . . . 6 ILE CA . 27480 1 78 . 1 1 6 6 ILE CB C 13 38.475 0.00 . 1 . . . . . 6 ILE CB . 27480 1 79 . 1 1 6 6 ILE CG1 C 13 26.917 0.02 . 1 . . . . . 6 ILE CG1 . 27480 1 80 . 1 1 6 6 ILE CG2 C 13 18.300 0.00 . 1 . . . . . 6 ILE CG2 . 27480 1 81 . 1 1 6 6 ILE CD1 C 13 12.445 0.00 . 1 . . . . . 6 ILE CD1 . 27480 1 82 . 1 1 6 6 ILE N N 15 121.110 0.00 . 1 . . . . . 6 ILE N . 27480 1 83 . 1 1 7 7 SER H H 1 10.958 0.00 . 1 . . . . . 7 SER H . 27480 1 84 . 1 1 7 7 SER HA H 1 4.508 0.00 . 1 . . . . . 7 SER HA . 27480 1 85 . 1 1 7 7 SER HB2 H 1 3.686 0.03 . 1 . . . . . 7 SER HB2 . 27480 1 86 . 1 1 7 7 SER HB3 H 1 4.065 0.00 . 1 . . . . . 7 SER HB3 . 27480 1 87 . 1 1 7 7 SER C C 13 177.118 0.00 . 1 . . . . . 7 SER C . 27480 1 88 . 1 1 7 7 SER CA C 13 60.811 0.10 . 1 . . . . . 7 SER CA . 27480 1 89 . 1 1 7 7 SER CB C 13 64.960 0.02 . 1 . . . . . 7 SER CB . 27480 1 90 . 1 1 7 7 SER N N 15 126.718 0.00 . 1 . . . . . 7 SER N . 27480 1 91 . 1 1 8 8 DTH H H 1 8.338 0.00 . 1 . . . . . 8 DTH H . 27480 1 92 . 1 1 8 8 DTH HA H 1 5.137 0.00 . 1 . . . . . 8 DTH HA . 27480 1 93 . 1 1 8 8 DTH HB H 1 5.416 0.00 . 1 . . . . . 8 DTH HB . 27480 1 94 . 1 1 8 8 DTH HG22 H 1 1.418 0.00 . 1 . . . . . 8 DTH HG22 . 27480 1 95 . 1 1 8 8 DTH C C 13 172.869 0.00 . 1 . . . . . 8 DTH C . 27480 1 96 . 1 1 8 8 DTH CA C 13 58.113 0.04 . 1 . . . . . 8 DTH CA . 27480 1 97 . 1 1 8 8 DTH CB C 13 72.837 0.05 . 1 . . . . . 8 DTH CB . 27480 1 98 . 1 1 8 8 DTH CG2 C 13 18.158 0.00 . 1 . . . . . 8 DTH CG2 . 27480 1 99 . 1 1 8 8 DTH N N 15 110.675 0.00 . 1 . . . . . 8 DTH N . 27480 1 100 . 1 1 9 9 ALA H H 1 8.741 0.00 . 1 . . . . . 9 ALA H . 27480 1 101 . 1 1 9 9 ALA HA H 1 4.091 0.00 . 1 . . . . . 9 ALA HA . 27480 1 102 . 1 1 9 9 ALA HB1 H 1 1.471 0.00 . 1 . . . . . 9 ALA HB2 . 27480 1 103 . 1 1 9 9 ALA HB2 H 1 1.471 0.00 . 1 . . . . . 9 ALA HB2 . 27480 1 104 . 1 1 9 9 ALA HB3 H 1 1.471 0.00 . 1 . . . . . 9 ALA HB2 . 27480 1 105 . 1 1 9 9 ALA C C 13 178.254 0.00 . 1 . . . . . 9 ALA C . 27480 1 106 . 1 1 9 9 ALA CA C 13 55.714 0.04 . 1 . . . . . 9 ALA CA . 27480 1 107 . 1 1 9 9 ALA CB C 13 19.020 0.00 . 1 . . . . . 9 ALA CB . 27480 1 108 . 1 1 9 9 ALA N N 15 128.054 0.00 . 1 . . . . . 9 ALA N . 27480 1 109 . 1 1 10 10 XXX H H 1 9.204 0.00 . 1 . . . . . 10 XXX H . 27480 1 110 . 1 1 10 10 XXX HA H 1 4.630 0.00 . 1 . . . . . 10 XXX HA . 27480 1 111 . 1 1 10 10 XXX HB2 H 1 1.780 0.00 . 1 . . . . . 10 XXX HB2 . 27480 1 112 . 1 1 10 10 XXX HB3 H 1 2.438 0.00 . 1 . . . . . 10 XXX HB3 . 27480 1 113 . 1 1 10 10 XXX HG H 1 4.019 0.00 . 1 . . . . . 10 XXX HG . 27480 1 114 . 1 1 10 10 XXX HD1 H 1 3.393 0.04 . 1 . . . . . 10 XXX HD1 . 27480 1 115 . 1 1 10 10 XXX HD2 H 1 4.254 0.06 . 1 . . . . . 10 XXX HD2 . 27480 1 116 . 1 1 10 10 XXX HZ H 1 7.879 0.00 . 1 . . . . . 10 XXX HZ . 27480 1 117 . 1 1 10 10 XXX HND H 1 7.176 0.00 . 1 . . . . . 10 XXX HND . 27480 1 118 . 1 1 10 10 XXX HNG H 1 8.718 0.00 . 1 . . . . . 10 XXX HNG . 27480 1 119 . 1 1 10 10 XXX C C 13 174.605 0.00 . 1 . . . . . 10 XXX C . 27480 1 120 . 1 1 10 10 XXX CA C 13 54.256 0.04 . 1 . . . . . 10 XXX CA . 27480 1 121 . 1 1 10 10 XXX CB C 13 40.233 0.00 . 1 . . . . . 10 XXX CB . 27480 1 122 . 1 1 10 10 XXX CG C 13 54.140 0.00 . 1 . . . . . 10 XXX CG . 27480 1 123 . 1 1 10 10 XXX CD C 13 51.315 0.01 . 1 . . . . . 10 XXX CD . 27480 1 124 . 1 1 10 10 XXX CZ C 13 175.423 0.00 . 1 . . . . . 10 XXX CZ . 27480 1 125 . 1 1 10 10 XXX N N 15 110.926 0.00 . 1 . . . . . 10 XXX N . 27480 1 126 . 1 1 10 10 XXX NG N 15 90.220 0.00 . 1 . . . . . 10 XXX NG . 27480 1 127 . 1 1 10 10 XXX ND N 15 76.390 0.00 . 1 . . . . . 10 XXX ND . 27480 1 128 . 1 1 10 10 XXX NZ N 15 70.230 0.00 . 1 . . . . . 10 XXX NZ . 27480 1 129 . 1 1 11 11 ILE H H 1 8.500 0.00 . 1 . . . . . 11 ILE H . 27480 1 130 . 1 1 11 11 ILE HA H 1 4.032 0.00 . 1 . . . . . 11 ILE HA . 27480 1 131 . 1 1 11 11 ILE HB H 1 1.798 0.00 . 1 . . . . . 11 ILE HB . 27480 1 132 . 1 1 11 11 ILE HG12 H 1 0.997 0.00 . 1 . . . . . 11 ILE HG12 . 27480 1 133 . 1 1 11 11 ILE HG13 H 1 1.502 0.00 . 1 . . . . . 11 ILE HG13 . 27480 1 134 . 1 1 11 11 ILE HG21 H 1 0.689 0.00 . 1 . . . . . 11 ILE HG22 . 27480 1 135 . 1 1 11 11 ILE HG22 H 1 0.689 0.00 . 1 . . . . . 11 ILE HG22 . 27480 1 136 . 1 1 11 11 ILE HG23 H 1 0.689 0.00 . 1 . . . . . 11 ILE HG22 . 27480 1 137 . 1 1 11 11 ILE HD11 H 1 0.684 0.00 . 1 . . . . . 11 ILE HD12 . 27480 1 138 . 1 1 11 11 ILE HD12 H 1 0.684 0.00 . 1 . . . . . 11 ILE HD12 . 27480 1 139 . 1 1 11 11 ILE HD13 H 1 0.684 0.00 . 1 . . . . . 11 ILE HD12 . 27480 1 140 . 1 1 11 11 ILE C C 13 172.983 0.00 . 1 . . . . . 11 ILE C . 27480 1 141 . 1 1 11 11 ILE CA C 13 60.547 0.00 . 1 . . . . . 11 ILE CA . 27480 1 142 . 1 1 11 11 ILE CB C 13 38.306 0.00 . 1 . . . . . 11 ILE CB . 27480 1 143 . 1 1 11 11 ILE CG1 C 13 27.792 0.00 . 1 . . . . . 11 ILE CG1 . 27480 1 144 . 1 1 11 11 ILE CG2 C 13 17.459 0.00 . 1 . . . . . 11 ILE CG2 . 27480 1 145 . 1 1 11 11 ILE CD1 C 13 12.832 0.00 . 1 . . . . . 11 ILE CD1 . 27480 1 146 . 1 1 11 11 ILE N N 15 117.961 0.00 . 1 . . . . . 11 ILE N . 27480 1 stop_ save_