################################### # 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 52389 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Phosphorylated Nanog NTD' _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 '3D HNCACB' . . . 52389 1 2 '3D CBCA(CO)NH' . . . 52389 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 . . 52389 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 1 1 GLU CA C 13 56.75 . . . . . . . . 49 GLU CA . 52389 1 2 . 1 . 1 1 1 GLU CB C 13 30.29 . . . . . . . . 49 GLU CB . 52389 1 3 . 1 . 1 2 2 THR H H 1 8.288 . . . . . . . . 50 THR HN . 52389 1 4 . 1 . 1 2 2 THR CA C 13 61.71 . . . . . . . . 50 THR CA . 52389 1 5 . 1 . 1 2 2 THR CB C 13 69.97 . . . . . . . . 50 THR CB . 52389 1 6 . 1 . 1 2 2 THR N N 15 115.9 . . . . . . . . 50 THR N . 52389 1 7 . 1 . 1 3 3 VAL H H 1 8.245 . . . . . . . . 51 VAL HN . 52389 1 8 . 1 . 1 3 3 VAL CA C 13 61.91 . . . . . . . . 51 VAL CA . 52389 1 9 . 1 . 1 3 3 VAL CB C 13 33.02 . . . . . . . . 51 VAL CB . 52389 1 10 . 1 . 1 3 3 VAL N N 15 122.8 . . . . . . . . 51 VAL N . 52389 1 11 . 1 . 1 4 4 SEP H H 1 8.702 . . . . . . . . 52 SER HN . 52389 1 12 . 1 . 1 4 4 SEP CA C 13 55.84 . . . . . . . . 52 SER CA . 52389 1 13 . 1 . 1 4 4 SEP CB C 13 65.39 . . . . . . . . 52 SER CB . 52389 1 14 . 1 . 1 4 4 SEP N N 15 122.4 . . . . . . . . 52 SER N . 52389 1 15 . 1 . 1 5 5 PRO CA C 13 62.92 . . . . . . . . 53 PRO CA . 52389 1 16 . 1 . 1 5 5 PRO CB C 13 32.15 . . . . . . . . 53 PRO CB . 52389 1 17 . 1 . 1 6 6 LEU H H 1 8.352 . . . . . . . . 54 LEU HN . 52389 1 18 . 1 . 1 6 6 LEU CA C 13 53.18 . . . . . . . . 54 LEU CA . 52389 1 19 . 1 . 1 6 6 LEU CB C 13 41.61 . . . . . . . . 54 LEU CB . 52389 1 20 . 1 . 1 6 6 LEU N N 15 123.9 . . . . . . . . 54 LEU N . 52389 1 21 . 1 . 1 7 7 PRO CA C 13 63.23 . . . . . . . . 55 PRO CA . 52389 1 22 . 1 . 1 7 7 PRO CB C 13 32.05 . . . . . . . . 55 PRO CB . 52389 1 23 . 1 . 1 8 8 SER H H 1 8.415 . . . . . . . . 56 SER HN . 52389 1 24 . 1 . 1 8 8 SER CA C 13 58.42 . . . . . . . . 56 SER CA . 52389 1 25 . 1 . 1 8 8 SER CB C 13 64.01 . . . . . . . . 56 SER CB . 52389 1 26 . 1 . 1 8 8 SER N N 15 115.9 . . . . . . . . 56 SER N . 52389 1 27 . 1 . 1 9 9 SER H H 1 8.333 . . . . . . . . 57 SER HN . 52389 1 28 . 1 . 1 9 9 SER CA C 13 58.62 . . . . . . . . 57 SER CA . 52389 1 29 . 1 . 1 9 9 SER CB C 13 63.82 . . . . . . . . 57 SER CB . 52389 1 30 . 1 . 1 9 9 SER N N 15 117.6 . . . . . . . . 57 SER N . 52389 1 31 . 1 . 1 10 10 MET H H 1 8.275 . . . . . . . . 58 MET HN . 52389 1 32 . 1 . 1 10 10 MET CA C 13 55.75 . . . . . . . . 58 MET CA . 52389 1 33 . 1 . 1 10 10 MET CB C 13 32.83 . . . . . . . . 58 MET CB . 52389 1 34 . 1 . 1 10 10 MET N N 15 122 . . . . . . . . 58 MET N . 52389 1 35 . 1 . 1 11 11 ASP H H 1 8.248 . . . . . . . . 59 ASP HN . 52389 1 36 . 1 . 1 11 11 ASP CA C 13 54.59 . . . . . . . . 59 ASP CA . 52389 1 37 . 1 . 1 11 11 ASP CB C 13 40.95 . . . . . . . . 59 ASP CB . 52389 1 38 . 1 . 1 11 11 ASP N N 15 121.4 . . . . . . . . 59 ASP N . 52389 1 39 . 1 . 1 12 12 LEU H H 1 7.998 . . . . . . . . 60 LEU HN . 52389 1 40 . 1 . 1 12 12 LEU CA C 13 55.29 . . . . . . . . 60 LEU CA . 52389 1 41 . 1 . 1 12 12 LEU CB C 13 42.36 . . . . . . . . 60 LEU CB . 52389 1 42 . 1 . 1 12 12 LEU N N 15 121.8 . . . . . . . . 60 LEU N . 52389 1 43 . 1 . 1 13 13 LEU H H 1 8.117 . . . . . . . . 61 LEU HN . 52389 1 44 . 1 . 1 13 13 LEU CA C 13 55.29 . . . . . . . . 61 LEU CA . 52389 1 45 . 1 . 1 13 13 LEU CB C 13 42.12 . . . . . . . . 61 LEU CB . 52389 1 46 . 1 . 1 13 13 LEU N N 15 122.8 . . . . . . . . 61 LEU N . 52389 1 47 . 1 . 1 14 14 ILE H H 1 8.043 . . . . . . . . 62 ILE HN . 52389 1 48 . 1 . 1 14 14 ILE CA C 13 61.09 . . . . . . . . 62 ILE CA . 52389 1 49 . 1 . 1 14 14 ILE CB C 13 38.45 . . . . . . . . 62 ILE CB . 52389 1 50 . 1 . 1 14 14 ILE N N 15 122.4 . . . . . . . . 62 ILE N . 52389 1 51 . 1 . 1 15 15 GLN H H 1 8.411 . . . . . . . . 63 GLN HN . 52389 1 52 . 1 . 1 15 15 GLN CA C 13 55.65 . . . . . . . . 63 GLN CA . 52389 1 53 . 1 . 1 15 15 GLN CB C 13 29.83 . . . . . . . . 63 GLN CB . 52389 1 54 . 1 . 1 15 15 GLN N N 15 124.9 . . . . . . . . 63 GLN N . 52389 1 55 . 1 . 1 16 16 ASP H H 1 8.376 . . . . . . . . 64 ASP HN . 52389 1 56 . 1 . 1 16 16 ASP CA C 13 54.45 . . . . . . . . 64 ASP CA . 52389 1 57 . 1 . 1 16 16 ASP CB C 13 41.32 . . . . . . . . 64 ASP CB . 52389 1 58 . 1 . 1 16 16 ASP N N 15 122.3 . . . . . . . . 64 ASP N . 52389 1 59 . 1 . 1 17 17 SEP H H 1 8.541 . . . . . . . . 65 SER HN . 52389 1 60 . 1 . 1 17 17 SEP CA C 13 55.4 . . . . . . . . 65 SER CA . 52389 1 61 . 1 . 1 17 17 SEP CB C 13 65.85 . . . . . . . . 65 SER CB . 52389 1 62 . 1 . 1 17 17 SEP N N 15 117.1 . . . . . . . . 65 SER N . 52389 1 63 . 1 . 1 18 18 PRO CA C 13 63.51 . . . . . . . . 66 PRO CA . 52389 1 64 . 1 . 1 18 18 PRO CB C 13 32.11 . . . . . . . . 66 PRO CB . 52389 1 65 . 1 . 1 19 19 ASP H H 1 8.35 . . . . . . . . 67 ASP HN . 52389 1 66 . 1 . 1 19 19 ASP CA C 13 54.46 . . . . . . . . 67 ASP CA . 52389 1 67 . 1 . 1 19 19 ASP CB C 13 41.13 . . . . . . . . 67 ASP CB . 52389 1 68 . 1 . 1 19 19 ASP N N 15 120.1 . . . . . . . . 67 ASP N . 52389 1 69 . 1 . 1 20 20 SER H H 1 8.228 . . . . . . . . 68 SER HN . 52389 1 70 . 1 . 1 20 20 SER CA C 13 58.59 . . . . . . . . 68 SER CA . 52389 1 71 . 1 . 1 20 20 SER CB C 13 63.85 . . . . . . . . 68 SER CB . 52389 1 72 . 1 . 1 20 20 SER N N 15 116.6 . . . . . . . . 68 SER N . 52389 1 73 . 1 . 1 21 21 SER H H 1 8.4 . . . . . . . . 69 SER HN . 52389 1 74 . 1 . 1 21 21 SER CA C 13 58.64 . . . . . . . . 69 SER CA . 52389 1 75 . 1 . 1 21 21 SER CB C 13 64.02 . . . . . . . . 69 SER CB . 52389 1 76 . 1 . 1 21 21 SER N N 15 117.9 . . . . . . . . 69 SER N . 52389 1 77 . 1 . 1 22 22 THR H H 1 8.193 . . . . . . . . 70 THR HN . 52389 1 78 . 1 . 1 22 22 THR CA C 13 61.75 . . . . . . . . 70 THR CA . 52389 1 79 . 1 . 1 22 22 THR CB C 13 69.79 . . . . . . . . 70 THR CB . 52389 1 80 . 1 . 1 22 22 THR N N 15 115.3 . . . . . . . . 70 THR N . 52389 1 81 . 1 . 1 23 23 SEP H H 1 8.49 . . . . . . . . 71 SER HN . 52389 1 82 . 1 . 1 23 23 SEP CA C 13 55.71 . . . . . . . . 71 SER CA . 52389 1 83 . 1 . 1 23 23 SEP CB C 13 65.27 . . . . . . . . 71 SER CB . 52389 1 84 . 1 . 1 23 23 SEP N N 15 119.8 . . . . . . . . 71 SER N . 52389 1 85 . 1 . 1 24 24 PRO CA C 13 63.6 . . . . . . . . 72 PRO CA . 52389 1 86 . 1 . 1 24 24 PRO CB C 13 32.06 . . . . . . . . 72 PRO CB . 52389 1 87 . 1 . 1 25 25 LYS H H 1 8.489 . . . . . . . . 73 LYS HN . 52389 1 88 . 1 . 1 25 25 LYS CA C 13 55.72 . . . . . . . . 73 LYS CA . 52389 1 89 . 1 . 1 25 25 LYS CB C 13 33.22 . . . . . . . . 73 LYS CB . 52389 1 90 . 1 . 1 25 25 LYS N N 15 122.5 . . . . . . . . 73 LYS N . 52389 1 91 . 1 . 1 26 26 GLY H H 1 7.997 . . . . . . . . 74 GLY HN . 52389 1 92 . 1 . 1 26 26 GLY CA C 13 46.12 . . . . . . . . 74 GLY CA . 52389 1 93 . 1 . 1 26 26 GLY N N 15 116.2 . . . . . . . . 74 GLY N . 52389 1 stop_ save_