################################### # 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 51584 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts_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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 1 _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 NCaCX' . . . 51584 1 2 '2D NCOCX' . . . 51584 1 3 '2D 13C-13C PDSD' . . . 51584 1 4 '2D NCa' . . . 51584 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 $software_1 . . 51584 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 19 19 PHE CA C 13 56.5400 0.5 . 1 . . . . . 19 PHE CA . 51584 1 2 . 1 . 1 19 19 PHE N N 15 122.1150 1 . 1 . . . . . 19 PHE N . 51584 1 3 . 1 . 1 20 20 PHE CA C 13 56.3480 0.5 . 1 . . . . . 20 PHE CA . 51584 1 4 . 1 . 1 20 20 PHE CB C 13 43.0560 0.5 . 1 . . . . . 20 PHE CB . 51584 1 5 . 1 . 1 20 20 PHE N N 15 131.5170 1 . 1 . . . . . 20 PHE N . 51584 1 6 . 1 . 1 21 21 ALA CA C 13 49.0740 0.5 . 1 . . . . . 21 ALA CA . 51584 1 7 . 1 . 1 21 21 ALA CB C 13 22.4020 0.5 . 1 . . . . . 21 ALA CB . 51584 1 8 . 1 . 1 21 21 ALA N N 15 129.8590 1 . 1 . . . . . 21 ALA N . 51584 1 9 . 1 . 1 24 24 VAL CA C 13 58.0100 0.5 . 1 . . . . . 24 VAL CA . 51584 1 10 . 1 . 1 24 24 VAL CB C 13 36.1090 0.5 . 1 . . . . . 24 VAL CB . 51584 1 11 . 1 . 1 24 24 VAL CG1 C 13 21.1350 0.5 . 2 . . . . . 24 VAL CG1 . 51584 1 12 . 1 . 1 24 24 VAL CG2 C 13 23.0440 0.5 . 2 . . . . . 24 VAL CG2 . 51584 1 13 . 1 . 1 24 24 VAL N N 15 117.7680 1 . 1 . . . . . 24 VAL N . 51584 1 14 . 1 . 1 25 25 GLY CA C 13 48.7510 0.5 . 1 . . . . . 25 GLY CA . 51584 1 15 . 1 . 1 25 25 GLY N N 15 116.6310 1 . 1 . . . . . 25 GLY N . 51584 1 16 . 1 . 1 26 26 SER CA C 13 56.6300 0.5 . 1 . . . . . 26 SER CA . 51584 1 17 . 1 . 1 26 26 SER CB C 13 65.6390 0.5 . 1 . . . . . 26 SER CB . 51584 1 18 . 1 . 1 26 26 SER N N 15 113.1110 1 . 1 . . . . . 26 SER N . 51584 1 19 . 1 . 1 27 27 ASN CA C 13 52.3060 0.5 . 1 . . . . . 27 ASN CA . 51584 1 20 . 1 . 1 27 27 ASN CB C 13 40.9830 0.5 . 1 . . . . . 27 ASN CB . 51584 1 21 . 1 . 1 27 27 ASN N N 15 118.7430 1 . 1 . . . . . 27 ASN N . 51584 1 22 . 1 . 1 28 28 LYS CA C 13 54.9090 0.5 . 1 . . . . . 28 LYS CA . 51584 1 23 . 1 . 1 28 28 LYS CB C 13 35.3120 0.5 . 1 . . . . . 28 LYS CB . 51584 1 24 . 1 . 1 28 28 LYS CG C 13 25.4880 0.5 . 1 . . . . . 28 LYS CG . 51584 1 25 . 1 . 1 28 28 LYS CD C 13 29.9870 0.5 . 1 . . . . . 28 LYS CD . 51584 1 26 . 1 . 1 28 28 LYS CE C 13 42.7220 0.5 . 1 . . . . . 28 LYS CE . 51584 1 27 . 1 . 1 28 28 LYS N N 15 128.0600 1 . 1 . . . . . 28 LYS N . 51584 1 28 . 1 . 1 29 29 GLY CA C 13 44.6210 0.5 . 1 . . . . . 29 GLY CA . 51584 1 29 . 1 . 1 29 29 GLY N N 15 111.4570 1 . 1 . . . . . 29 GLY N . 51584 1 30 . 1 . 1 30 30 ALA CA C 13 49.0810 0.5 . 1 . . . . . 30 ALA CA . 51584 1 31 . 1 . 1 30 30 ALA CB C 13 22.1990 0.5 . 1 . . . . . 30 ALA CB . 51584 1 32 . 1 . 1 30 30 ALA N N 15 122.3310 1 . 1 . . . . . 30 ALA N . 51584 1 33 . 1 . 1 31 31 ILE CA C 13 59.9610 0.5 . 1 . . . . . 31 ILE CA . 51584 1 34 . 1 . 1 31 31 ILE CB C 13 40.4400 0.5 . 1 . . . . . 31 ILE CB . 51584 1 35 . 1 . 1 31 31 ILE CG1 C 13 27.2010 0.5 . 1 . . . . . 31 ILE CG1 . 51584 1 36 . 1 . 1 31 31 ILE CG2 C 13 17.6860 0.5 . 1 . . . . . 31 ILE CG2 . 51584 1 37 . 1 . 1 31 31 ILE CD1 C 13 14.3600 0.5 . 1 . . . . . 31 ILE CD1 . 51584 1 38 . 1 . 1 31 31 ILE N N 15 122.0730 1 . 1 . . . . . 31 ILE N . 51584 1 39 . 1 . 1 32 32 ILE CA C 13 57.5750 0.5 . 1 . . . . . 32 ILE CA . 51584 1 40 . 1 . 1 32 32 ILE CB C 13 42.8210 0.5 . 1 . . . . . 32 ILE CB . 51584 1 41 . 1 . 1 32 32 ILE CG1 C 13 26.7760 0.5 . 1 . . . . . 32 ILE CG1 . 51584 1 42 . 1 . 1 32 32 ILE CG2 C 13 18.2890 0.5 . 1 . . . . . 32 ILE CG2 . 51584 1 43 . 1 . 1 32 32 ILE CD1 C 13 16.1450 0.5 . 1 . . . . . 32 ILE CD1 . 51584 1 44 . 1 . 1 32 32 ILE N N 15 124.2170 1 . 1 . . . . . 32 ILE N . 51584 1 45 . 1 . 1 33 33 GLY N N 15 113.4480 1 . 1 . . . . . 33 GLY N . 51584 1 46 . 1 . 1 34 34 LEU CA C 13 54.3820 0.5 . 1 . . . . . 34 LEU CA . 51584 1 47 . 1 . 1 34 34 LEU CG C 13 27.9110 0.5 . 1 . . . . . 34 LEU CG . 51584 1 48 . 1 . 1 35 35 MET CA C 13 54.4150 0.5 . 1 . . . . . 35 MET CA . 51584 1 49 . 1 . 1 35 35 MET CG C 13 31.6620 0.5 . 1 . . . . . 35 MET CG . 51584 1 50 . 1 . 1 35 35 MET N N 15 126.9160 1 . 1 . . . . . 35 MET N . 51584 1 51 . 1 . 1 36 36 VAL CA C 13 61.4540 0.5 . 1 . . . . . 36 VAL CA . 51584 1 52 . 1 . 1 36 36 VAL CB C 13 33.7350 0.5 . 1 . . . . . 36 VAL CB . 51584 1 53 . 1 . 1 36 36 VAL N N 15 124.6450 1 . 1 . . . . . 36 VAL N . 51584 1 54 . 1 . 1 37 37 GLY C C 13 169.7440 0.5 . 1 . . . . . 37 GLY C . 51584 1 55 . 1 . 1 37 37 GLY CA C 13 45.0590 0.5 . 1 . . . . . 37 GLY CA . 51584 1 56 . 1 . 1 37 37 GLY N N 15 106.2250 1 . 1 . . . . . 37 GLY N . 51584 1 57 . 1 . 1 38 38 GLY C C 13 172.8760 0.5 . 1 . . . . . 38 GLY C . 51584 1 58 . 1 . 1 38 38 GLY CA C 13 43.7280 0.5 . 1 . . . . . 38 GLY CA . 51584 1 59 . 1 . 1 38 38 GLY N N 15 101.1830 1 . 1 . . . . . 38 GLY N . 51584 1 60 . 1 . 1 39 39 VAL CA C 13 60.5680 0.5 . 1 . . . . . 39 VAL CA . 51584 1 61 . 1 . 1 39 39 VAL CB C 13 36.5440 0.5 . 1 . . . . . 39 VAL CB . 51584 1 62 . 1 . 1 39 39 VAL CG1 C 13 21.0370 0.5 . 2 . . . . . 39 VAL CG1 . 51584 1 63 . 1 . 1 39 39 VAL N N 15 118.9130 1 . 1 . . . . . 39 VAL N . 51584 1 64 . 1 . 1 40 40 VAL CA C 13 60.2120 0.5 . 1 . . . . . 40 VAL CA . 51584 1 65 . 1 . 1 40 40 VAL CB C 13 34.8560 0.5 . 1 . . . . . 40 VAL CB . 51584 1 66 . 1 . 1 40 40 VAL N N 15 126.8530 1 . 1 . . . . . 40 VAL N . 51584 1 67 . 1 . 1 41 41 ILE CA C 13 59.6780 0.5 . 1 . . . . . 41 ILE CA . 51584 1 68 . 1 . 1 41 41 ILE CG1 C 13 26.9740 0.5 . 1 . . . . . 41 ILE CG1 . 51584 1 69 . 1 . 1 41 41 ILE N N 15 127.2530 1 . 1 . . . . . 41 ILE N . 51584 1 70 . 1 . 1 42 42 ALA C C 13 182.0560 0.5 . 1 . . . . . 42 ALA C . 51584 1 71 . 1 . 1 42 42 ALA CA C 13 53.4970 0.5 . 1 . . . . . 42 ALA CA . 51584 1 72 . 1 . 1 42 42 ALA CB C 13 19.6650 0.5 . 1 . . . . . 42 ALA CB . 51584 1 73 . 1 . 1 42 42 ALA N N 15 133.9860 1 . 1 . . . . . 42 ALA N . 51584 1 stop_ save_