################################### # 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 27478 _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 HSQC' . . . 27478 1 2 '2D 1H-13C HSQC' . . . 27478 1 3 '3D HCCH-TOCSY' . . . 27478 1 4 '3D HNCACB' . . . 27478 1 5 '3D CBCA(CO)NH' . . . 27478 1 6 '2D 1H-1H TOCSY' . . . 27478 1 7 '2D 1H-1H COSY' . . . 27478 1 8 '2D 1H-1H NOESY' . . . 27478 1 9 '3D 1H-15N NOESY' . . . 27478 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 . . 27478 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 H12 H 1 2.663 0.00 . 1 . . . . . 1 XXX H12 . 27478 1 2 . 1 1 1 1 ZAE HA H 1 4.259 0.01 . 1 . . . . . 1 XXX HA . 27478 1 3 . 1 1 1 1 ZAE HB2 H 1 3.032 0.00 . 1 . . . . . 1 XXX HB2 . 27478 1 4 . 1 1 1 1 ZAE HB3 H 1 3.376 0.01 . 1 . . . . . 1 XXX HB3 . 27478 1 5 . 1 1 1 1 ZAE HD1 H 1 7.304 0.01 . 3 . . . . . 1 XXX HD1 . 27478 1 6 . 1 1 1 1 ZAE HE1 H 1 7.254 0.00 . 3 . . . . . 1 XXX HE1 . 27478 1 7 . 1 1 1 1 ZAE HZ H 1 7.138 0.00 . 1 . . . . . 1 XXX HZ . 27478 1 8 . 1 1 1 1 ZAE C10 C 13 34.462 0.00 . 1 . . . . . 1 XXX C10 . 27478 1 9 . 1 1 1 1 ZAE CA C 13 65.133 0.03 . 1 . . . . . 1 XXX CA . 27478 1 10 . 1 1 1 1 ZAE CB C 13 39.166 0.01 . 1 . . . . . 1 XXX CB . 27478 1 11 . 1 1 1 1 ZAE CD1 C 13 132.420 0.05 . 3 . . . . . 1 XXX CD1 . 27478 1 12 . 1 1 1 1 ZAE CE1 C 13 130.820 0.00 . 3 . . . . . 1 XXX CE1 . 27478 1 13 . 1 1 1 1 ZAE CZ C 13 129.180 0.00 . 1 . . . . . 1 XXX CZ . 27478 1 14 . 1 1 2 2 ILE H H 1 8.635 0.03 . 1 . . . . . 2 ILE H . 27478 1 15 . 1 1 2 2 ILE HA H 1 4.064 0.01 . 1 . . . . . 2 ILE HA . 27478 1 16 . 1 1 2 2 ILE HB H 1 1.454 0.01 . 1 . . . . . 2 ILE HB . 27478 1 17 . 1 1 2 2 ILE HG12 H 1 0.615 0.00 . 1 . . . . . 2 ILE HG12 . 27478 1 18 . 1 1 2 2 ILE HG13 H 1 0.904 0.00 . 1 . . . . . 2 ILE HG13 . 27478 1 19 . 1 1 2 2 ILE HG21 H 1 0.596 0.00 . 1 . . . . . 2 ILE HG22 . 27478 1 20 . 1 1 2 2 ILE HG22 H 1 0.596 0.00 . 1 . . . . . 2 ILE HG22 . 27478 1 21 . 1 1 2 2 ILE HG23 H 1 0.596 0.00 . 1 . . . . . 2 ILE HG22 . 27478 1 22 . 1 1 2 2 ILE HD11 H 1 0.642 0.00 . 1 . . . . . 2 ILE HD12 . 27478 1 23 . 1 1 2 2 ILE HD12 H 1 0.642 0.00 . 1 . . . . . 2 ILE HD12 . 27478 1 24 . 1 1 2 2 ILE HD13 H 1 0.642 0.00 . 1 . . . . . 2 ILE HD12 . 27478 1 25 . 1 1 2 2 ILE CA C 13 60.740 0.00 . 1 . . . . . 2 ILE CA . 27478 1 26 . 1 1 2 2 ILE CB C 13 39.163 0.00 . 1 . . . . . 2 ILE CB . 27478 1 27 . 1 1 2 2 ILE CG1 C 13 26.977 0.20 . 1 . . . . . 2 ILE CG1 . 27478 1 28 . 1 1 2 2 ILE CG2 C 13 17.617 0.00 . 1 . . . . . 2 ILE CG2 . 27478 1 29 . 1 1 2 2 ILE CD1 C 13 13.590 0.00 . 1 . . . . . 2 ILE CD1 . 27478 1 30 . 1 1 2 2 ILE N N 15 131.153 0.02 . 1 . . . . . 2 ILE N . 27478 1 31 . 1 1 3 3 SER H H 1 8.348 0.01 . 1 . . . . . 3 SER H . 27478 1 32 . 1 1 3 3 SER HA H 1 4.405 0.01 . 1 . . . . . 3 SER HA . 27478 1 33 . 1 1 3 3 SER HB2 H 1 3.807 0.05 . 2 . . . . . 3 SER HB2 . 27478 1 34 . 1 1 3 3 SER HB3 H 1 3.807 0.05 . 2 . . . . . 3 SER HB3 . 27478 1 35 . 1 1 3 3 SER CA C 13 58.404 0.04 . 1 . . . . . 3 SER CA . 27478 1 36 . 1 1 3 3 SER CB C 13 63.884 0.00 . 1 . . . . . 3 SER CB . 27478 1 37 . 1 1 3 3 SER N N 15 119.451 0.00 . 1 . . . . . 3 SER N . 27478 1 38 . 1 1 4 4 DGN H H 1 8.713 0.01 . 1 . . . . . 4 XXX H . 27478 1 39 . 1 1 4 4 DGN HA H 1 4.365 0.00 . 1 . . . . . 4 XXX HA . 27478 1 40 . 1 1 4 4 DGN HB2 H 1 1.901 0.01 . 1 . . . . . 4 XXX HB2 . 27478 1 41 . 1 1 4 4 DGN HB3 H 1 2.135 0.00 . 1 . . . . . 4 XXX HB3 . 27478 1 42 . 1 1 4 4 DGN HG2 H 1 2.264 0.00 . 1 . . . . . 4 XXX HG2 . 27478 1 43 . 1 1 4 4 DGN HG3 H 1 2.316 0.00 . 1 . . . . . 4 XXX HG3 . 27478 1 44 . 1 1 4 4 DGN HE21 H 1 6.874 0.00 . 1 . . . . . 4 XXX HE21 . 27478 1 45 . 1 1 4 4 DGN HE22 H 1 7.574 0.00 . 1 . . . . . 4 XXX HE22 . 27478 1 46 . 1 1 4 4 DGN CA C 13 55.369 0.00 . 1 . . . . . 4 XXX CA . 27478 1 47 . 1 1 4 4 DGN CB C 13 28.860 0.01 . 1 . . . . . 4 XXX CB . 27478 1 48 . 1 1 4 4 DGN CG C 13 33.621 0.01 . 1 . . . . . 4 XXX CG . 27478 1 49 . 1 1 4 4 DGN N N 15 123.525 0.00 . 1 . . . . . 4 XXX N . 27478 1 50 . 1 1 4 4 DGN NE2 N 15 112.363 0.01 . 1 . . . . . 4 XXX NE2 . 27478 1 51 . 1 1 5 5 28J H H 1 8.013 0.00 . 1 . . . . . 5 XXX H . 27478 1 52 . 1 1 5 5 28J HA H 1 4.323 0.01 . 1 . . . . . 5 XXX HA . 27478 1 53 . 1 1 5 5 28J HB H 1 1.874 0.01 . 1 . . . . . 5 XXX HB . 27478 1 54 . 1 1 5 5 28J HG12 H 1 1.130 0.00 . 1 . . . . . 5 XXX HG12 . 27478 1 55 . 1 1 5 5 28J HG13 H 1 1.432 0.00 . 1 . . . . . 5 XXX HG13 . 27478 1 56 . 1 1 5 5 28J HG22 H 1 0.898 0.00 . 1 . . . . . 5 XXX HG22 . 27478 1 57 . 1 1 5 5 28J HD12 H 1 0.884 0.00 . 1 . . . . . 5 XXX HD12 . 27478 1 58 . 1 1 5 5 28J CA C 13 60.498 0.04 . 1 . . . . . 5 XXX CA . 27478 1 59 . 1 1 5 5 28J CB C 13 39.685 0.06 . 1 . . . . . 5 XXX CB . 27478 1 60 . 1 1 5 5 28J CG1 C 13 28.588 0.05 . 1 . . . . . 5 XXX CG1 . 27478 1 61 . 1 1 5 5 28J CG2 C 13 17.235 0.00 . 1 . . . . . 5 XXX CG2 . 27478 1 62 . 1 1 5 5 28J CD1 C 13 13.889 0.00 . 1 . . . . . 5 XXX CD1 . 27478 1 63 . 1 1 5 5 28J N N 15 120.394 0.01 . 1 . . . . . 5 XXX N . 27478 1 64 . 1 1 6 6 ILE H H 1 8.271 0.01 . 1 . . . . . 6 ILE H . 27478 1 65 . 1 1 6 6 ILE HA H 1 4.468 0.00 . 1 . . . . . 6 ILE HA . 27478 1 66 . 1 1 6 6 ILE HB H 1 1.918 0.00 . 1 . . . . . 6 ILE HB . 27478 1 67 . 1 1 6 6 ILE HG12 H 1 1.208 0.00 . 1 . . . . . 6 ILE HG12 . 27478 1 68 . 1 1 6 6 ILE HG13 H 1 1.560 0.00 . 1 . . . . . 6 ILE HG13 . 27478 1 69 . 1 1 6 6 ILE HG21 H 1 0.971 0.00 . 1 . . . . . 6 ILE HG22 . 27478 1 70 . 1 1 6 6 ILE HG22 H 1 0.971 0.00 . 1 . . . . . 6 ILE HG22 . 27478 1 71 . 1 1 6 6 ILE HG23 H 1 0.971 0.00 . 1 . . . . . 6 ILE HG22 . 27478 1 72 . 1 1 6 6 ILE HD11 H 1 0.879 0.00 . 1 . . . . . 6 ILE HD12 . 27478 1 73 . 1 1 6 6 ILE HD12 H 1 0.879 0.00 . 1 . . . . . 6 ILE HD12 . 27478 1 74 . 1 1 6 6 ILE HD13 H 1 0.879 0.00 . 1 . . . . . 6 ILE HD12 . 27478 1 75 . 1 1 6 6 ILE CA C 13 60.256 0.11 . 1 . . . . . 6 ILE CA . 27478 1 76 . 1 1 6 6 ILE CB C 13 39.216 0.00 . 1 . . . . . 6 ILE CB . 27478 1 77 . 1 1 6 6 ILE CG1 C 13 27.625 0.24 . 1 . . . . . 6 ILE CG1 . 27478 1 78 . 1 1 6 6 ILE CG2 C 13 18.590 0.00 . 1 . . . . . 6 ILE CG2 . 27478 1 79 . 1 1 6 6 ILE CD1 C 13 13.734 0.00 . 1 . . . . . 6 ILE CD1 . 27478 1 80 . 1 1 6 6 ILE N N 15 121.864 0.01 . 1 . . . . . 6 ILE N . 27478 1 81 . 1 1 7 7 SER HA H 1 4.652 0.01 . 1 . . . . . 7 SER HA . 27478 1 82 . 1 1 7 7 SER HB2 H 1 3.891 0.01 . 1 . . . . . 7 SER HB2 . 27478 1 83 . 1 1 7 7 SER HB3 H 1 4.094 0.01 . 1 . . . . . 7 SER HB3 . 27478 1 84 . 1 1 7 7 SER CA C 13 59.092 0.09 . 1 . . . . . 7 SER CA . 27478 1 85 . 1 1 7 7 SER CB C 13 65.789 0.09 . 1 . . . . . 7 SER CB . 27478 1 86 . 1 1 8 8 DTH HA H 1 4.955 0.00 . 1 . . . . . 8 XXX HA . 27478 1 87 . 1 1 8 8 DTH HB H 1 5.510 0.00 . 1 . . . . . 8 XXX HB . 27478 1 88 . 1 1 8 8 DTH HG22 H 1 1.193 0.00 . 1 . . . . . 8 XXX HG22 . 27478 1 89 . 1 1 8 8 DTH CA C 13 58.966 0.00 . 1 . . . . . 8 XXX CA . 27478 1 90 . 1 1 8 8 DTH CB C 13 73.741 0.00 . 1 . . . . . 8 XXX CB . 27478 1 91 . 1 1 8 8 DTH CG2 C 13 18.050 0.03 . 1 . . . . . 8 XXX CG2 . 27478 1 92 . 1 1 9 9 ALA H H 1 7.958 0.02 . 1 . . . . . 9 ALA H . 27478 1 93 . 1 1 9 9 ALA HA H 1 4.025 0.00 . 1 . . . . . 9 ALA HA . 27478 1 94 . 1 1 9 9 ALA HB1 H 1 1.405 0.00 . 1 . . . . . 9 ALA HB2 . 27478 1 95 . 1 1 9 9 ALA HB2 H 1 1.405 0.00 . 1 . . . . . 9 ALA HB2 . 27478 1 96 . 1 1 9 9 ALA HB3 H 1 1.405 0.00 . 1 . . . . . 9 ALA HB2 . 27478 1 97 . 1 1 9 9 ALA CA C 13 55.476 0.00 . 1 . . . . . 9 ALA CA . 27478 1 98 . 1 1 9 9 ALA CB C 13 18.666 0.00 . 1 . . . . . 9 ALA CB . 27478 1 99 . 1 1 9 9 ALA N N 15 125.415 0.02 . 1 . . . . . 9 ALA N . 27478 1 100 . 1 1 10 10 XXX H H 1 9.019 0.00 . 1 . . . . . 10 XXX H . 27478 1 101 . 1 1 10 10 XXX HA H 1 4.501 0.00 . 1 . . . . . 10 XXX HA . 27478 1 102 . 1 1 10 10 XXX HB2 H 1 1.929 0.01 . 1 . . . . . 10 XXX HB2 . 27478 1 103 . 1 1 10 10 XXX HB3 H 1 2.235 0.01 . 1 . . . . . 10 XXX HB3 . 27478 1 104 . 1 1 10 10 XXX HG H 1 4.000 0.01 . 1 . . . . . 10 XXX HG . 27478 1 105 . 1 1 10 10 XXX HD1 H 1 3.331 0.02 . 1 . . . . . 10 XXX HD1 . 27478 1 106 . 1 1 10 10 XXX HD2 H 1 3.894 0.01 . 1 . . . . . 10 XXX HD2 . 27478 1 107 . 1 1 10 10 XXX HZ H 1 7.636 0.00 . 1 . . . . . 10 XXX HZ . 27478 1 108 . 1 1 10 10 XXX HND H 1 8.082 0.00 . 1 . . . . . 10 XXX HND . 27478 1 109 . 1 1 10 10 XXX HNG H 1 8.148 0.00 . 1 . . . . . 10 XXX HNG . 27478 1 110 . 1 1 10 10 XXX CA C 13 54.843 0.13 . 1 . . . . . 10 XXX CA . 27478 1 111 . 1 1 10 10 XXX CB C 13 39.341 0.00 . 1 . . . . . 10 XXX CB . 27478 1 112 . 1 1 10 10 XXX CG C 13 55.392 0.00 . 1 . . . . . 10 XXX CG . 27478 1 113 . 1 1 10 10 XXX CD C 13 51.153 0.03 . 1 . . . . . 10 XXX CD . 27478 1 114 . 1 1 10 10 XXX N N 15 113.296 0.03 . 1 . . . . . 10 XXX N . 27478 1 115 . 1 1 10 10 XXX NG N 15 89.990 0.00 . 1 . . . . . 10 XXX NG . 27478 1 116 . 1 1 10 10 XXX ND N 15 79.530 0.01 . 1 . . . . . 10 XXX ND . 27478 1 117 . 1 1 10 10 XXX NZ N 15 68.410 0.00 . 1 . . . . . 10 XXX NZ . 27478 1 118 . 1 1 11 11 ILE H H 1 8.423 0.00 . 1 . . . . . 11 ILE H . 27478 1 119 . 1 1 11 11 ILE HA H 1 4.103 0.01 . 1 . . . . . 11 ILE HA . 27478 1 120 . 1 1 11 11 ILE HB H 1 1.899 0.00 . 1 . . . . . 11 ILE HB . 27478 1 121 . 1 1 11 11 ILE HG12 H 1 1.195 0.00 . 1 . . . . . 11 ILE HG12 . 27478 1 122 . 1 1 11 11 ILE HG13 H 1 1.528 0.00 . 1 . . . . . 11 ILE HG13 . 27478 1 123 . 1 1 11 11 ILE HG21 H 1 0.855 0.00 . 1 . . . . . 11 ILE HG22 . 27478 1 124 . 1 1 11 11 ILE HG22 H 1 0.855 0.00 . 1 . . . . . 11 ILE HG22 . 27478 1 125 . 1 1 11 11 ILE HG23 H 1 0.855 0.00 . 1 . . . . . 11 ILE HG22 . 27478 1 126 . 1 1 11 11 ILE HD11 H 1 0.874 0.00 . 1 . . . . . 11 ILE HD12 . 27478 1 127 . 1 1 11 11 ILE HD12 H 1 0.874 0.00 . 1 . . . . . 11 ILE HD12 . 27478 1 128 . 1 1 11 11 ILE HD13 H 1 0.874 0.00 . 1 . . . . . 11 ILE HD12 . 27478 1 129 . 1 1 11 11 ILE CA C 13 60.757 0.00 . 1 . . . . . 11 ILE CA . 27478 1 130 . 1 1 11 11 ILE CB C 13 37.489 0.00 . 1 . . . . . 11 ILE CB . 27478 1 131 . 1 1 11 11 ILE CG1 C 13 28.036 0.10 . 1 . . . . . 11 ILE CG1 . 27478 1 132 . 1 1 11 11 ILE CG2 C 13 17.728 0.00 . 1 . . . . . 11 ILE CG2 . 27478 1 133 . 1 1 11 11 ILE CD1 C 13 12.352 0.00 . 1 . . . . . 11 ILE CD1 . 27478 1 134 . 1 1 11 11 ILE N N 15 116.793 0.04 . 1 . . . . . 11 ILE N . 27478 1 stop_ save_