################################### # 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 52628 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'p14ARF solid state assignment' _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 13C-13C DARR' . . . 52628 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 . . 52628 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 29 29 VAL C C 13 173.10 . . 1 . . . . . 7 VAL C . 52628 1 2 . 1 . 1 29 29 VAL CA C 13 59.04 . . 6 1 . . . . 7 VAL CA . 52628 1 3 . 1 . 1 29 29 VAL CB C 13 32.69 . . 6 1 . . . . 7 VAL CB . 52628 1 4 . 1 . 1 29 29 VAL CG1 C 13 19.62 . . 2 . . . . . 7 VAL CG1 . 52628 1 5 . 1 . 1 29 29 VAL CG2 C 13 19.62 . . 2 . . . . . 7 VAL CG2 . 52628 1 6 . 1 . 1 30 30 THR C C 13 171.60 . . 1 . . . . . 8 THR C . 52628 1 7 . 1 . 1 30 30 THR CA C 13 60.16 . . 6 1 . . . . 8 THR CA . 52628 1 8 . 1 . 1 30 30 THR CB C 13 67.92 . . 6 1 . . . . 8 THR CB . 52628 1 9 . 1 . 1 30 30 THR CG2 C 13 19.88 . . 6 1 . . . . 8 THR CG2 . 52628 1 10 . 1 . 1 30 30 THR N N 15 125.10 . . 6 1 . . . . 8 THR N . 52628 1 11 . 1 . 1 31 31 LEU C C 13 172.90 . . 1 . . . . . 9 LEU C . 52628 1 12 . 1 . 1 31 31 LEU CA C 13 51.65 . . 6 1 . . . . 9 LEU CA . 52628 1 13 . 1 . 1 31 31 LEU CB C 13 41.34 . . 6 1 . . . . 9 LEU CB . 52628 1 14 . 1 . 1 31 31 LEU CG C 13 25.49 . . 6 1 . . . . 9 LEU CG . 52628 1 15 . 1 . 1 31 31 LEU N N 15 126.70 . . 1 . . . . . 9 LEU N . 52628 1 16 . 1 . 1 32 32 ARG C C 13 173.70 . . 1 . . . . . 10 ARG C . 52628 1 17 . 1 . 1 32 32 ARG CA C 13 52.82 . . 1 . . . . . 10 ARG CA . 52628 1 18 . 1 . 1 32 32 ARG CB C 13 30.21 . . 1 . . . . . 10 ARG CB . 52628 1 19 . 1 . 1 32 32 ARG CD C 13 41.91 . . 1 . . . . . 10 ARG CD . 52628 1 20 . 1 . 1 32 32 ARG N N 15 127.90 . . 1 . . . . . 10 ARG N . 52628 1 21 . 1 . 1 33 33 ILE C C 13 173.10 . . 1 . . . . . 11 ILE C . 52628 1 22 . 1 . 1 33 33 ILE CA C 13 58.35 . . 1 . . . . . 11 ILE CA . 52628 1 23 . 1 . 1 33 33 ILE CB C 13 37.91 . . 1 . . . . . 11 ILE CB . 52628 1 24 . 1 . 1 33 33 ILE CG1 C 13 25.20 . . 1 . . . . . 11 ILE CG1 . 52628 1 25 . 1 . 1 33 33 ILE CG2 C 13 16.05 . . 1 . . . . . 11 ILE CG2 . 52628 1 26 . 1 . 1 33 33 ILE CD1 C 13 12.18 . . 1 . . . . . 11 ILE CD1 . 52628 1 27 . 1 . 1 35 35 ARG CA C 13 52.64 . . 1 . . . . . 13 ARG CA . 52628 1 28 . 1 . 1 35 35 ARG CB C 13 29.72 . . 1 . . . . . 13 ARG CB . 52628 1 29 . 1 . 1 35 35 ARG CG C 13 25.44 . . 1 . . . . . 13 ARG CG . 52628 1 30 . 1 . 1 35 35 ARG CD C 13 41.48 . . 1 . . . . . 13 ARG CD . 52628 1 31 . 1 . 1 35 35 ARG CZ C 13 157.60 . . 1 . . . . . 13 ARG CZ . 52628 1 32 . 1 . 1 36 36 ALA C C 13 173.60 . . 1 . . . . . 14 ALA C . 52628 1 33 . 1 . 1 36 36 ALA CA C 13 48.69 . . 1 . . . . . 14 ALA CA . 52628 1 34 . 1 . 1 36 36 ALA CB C 13 16.63 . . 1 . . . . . 14 ALA CB . 52628 1 35 . 1 . 1 36 36 ALA N N 15 125.20 . . 1 . . . . . 14 ALA N . 52628 1 36 . 1 . 1 40 40 PRO CA C 13 58.97 . . 1 . . . . . 18 PRO CA . 52628 1 37 . 1 . 1 40 40 PRO CB C 13 30.12 . . 1 . . . . . 18 PRO CB . 52628 1 38 . 1 . 1 40 40 PRO CG C 13 25.25 . . 1 . . . . . 18 PRO CG . 52628 1 39 . 1 . 1 40 40 PRO CD C 13 47.74 . . 1 . . . . . 18 PRO CD . 52628 1 40 . 1 . 1 40 40 PRO N N 15 129.60 . . 1 . . . . . 18 PRO N . 52628 1 41 . 1 . 1 41 41 ARG CA C 13 52.24 . . 1 . . . . . 19 ARG CA . 52628 1 42 . 1 . 1 41 41 ARG CD C 13 42.33 . . 1 . . . . . 19 ARG CD . 52628 1 43 . 1 . 1 47 47 VAL C C 13 172.50 . . 1 . . . . . 25 VAL C . 52628 1 44 . 1 . 1 47 47 VAL CA C 13 58.98 . . 1 . . . . . 25 VAL CA . 52628 1 45 . 1 . 1 47 47 VAL CB C 13 31.97 . . 1 . . . . . 25 VAL CB . 52628 1 46 . 1 . 1 47 47 VAL CG1 C 13 19.79 . . 2 . . . . . 25 VAL CG1 . 52628 1 47 . 1 . 1 47 47 VAL CG2 C 13 19.79 . . 2 . . . . . 25 VAL CG2 . 52628 1 48 . 1 . 1 47 47 VAL N N 15 128.10 . . 1 . . . . . 25 VAL N . 52628 1 49 . 1 . 1 48 48 HIS CA C 13 53.87 . . 1 . . . . . 26 HIS CA . 52628 1 50 . 1 . 1 48 48 HIS CB C 13 28.20 . . 1 . . . . . 26 HIS CB . 52628 1 51 . 1 . 1 48 48 HIS CG C 13 131.2 . . 6 1 . . . . 26 HIS CG . 52628 1 52 . 1 . 1 48 48 HIS CD2 C 13 118.00 . . 1 . . . . . 26 HIS CD2 . 52628 1 53 . 1 . 1 48 48 HIS CE1 C 13 137.4 . . 6 1 . . . . 26 HIS CE1 . 52628 1 54 . 1 . 1 49 49 ILE C C 13 172.9 . . 1 . . . . . 27 ILE C . 52628 1 55 . 1 . 1 49 49 ILE CA C 13 55.44 . . 1 . . . . . 27 ILE CA . 52628 1 56 . 1 . 1 49 49 ILE CB C 13 36.96 . . 1 . . . . . 27 ILE CB . 52628 1 57 . 1 . 1 49 49 ILE CG1 C 13 25.09 . . 1 . . . . . 27 ILE CG1 . 52628 1 58 . 1 . 1 49 49 ILE CG2 C 13 16.05 . . 1 . . . . . 27 ILE CG2 . 52628 1 59 . 1 . 1 49 49 ILE CD1 C 13 12.04 . . 1 . . . . . 27 ILE CD1 . 52628 1 60 . 1 . 1 50 50 PRO CA C 13 61.18 . . 1 . . . . . 28 PRO CA . 52628 1 61 . 1 . 1 50 50 PRO CB C 13 30.45 . . 1 . . . . . 28 PRO CB . 52628 1 62 . 1 . 1 50 50 PRO CG C 13 25.79 . . 1 . . . . . 28 PRO CG . 52628 1 63 . 1 . 1 50 50 PRO CD C 13 49.07 . . 1 . . . . . 28 PRO CD . 52628 1 64 . 1 . 1 50 50 PRO N N 15 134.70 . . 1 . . . . . 28 PRO N . 52628 1 65 . 1 . 1 54 54 GLY CA C 13 40.95 . . 1 . . . . . 32 GLY CA . 52628 1 66 . 1 . 1 55 55 GLU C C 13 173.90 . . 1 . . . . . 33 GLU C . 52628 1 67 . 1 . 1 55 55 GLU CA C 13 55.94 . . 1 . . . . . 33 GLU CA . 52628 1 68 . 1 . 1 55 55 GLU CB C 13 27.76 . . 1 . . . . . 33 GLU CB . 52628 1 69 . 1 . 1 55 55 GLU CG C 13 34.42 . . 1 . . . . . 33 GLU CG . 52628 1 70 . 1 . 1 55 55 GLU CD C 13 181.70 . . 1 . . . . . 33 GLU CD . 52628 1 71 . 1 . 1 57 57 ALA C C 13 176.00 . . 1 . . . . . 35 ALA C . 52628 1 72 . 1 . 1 57 57 ALA CA C 13 50.97 . . 1 . . . . . 35 ALA CA . 52628 1 73 . 1 . 1 57 57 ALA CB C 13 17.54 . . 1 . . . . . 35 ALA CB . 52628 1 74 . 1 . 1 59 59 PRO C C 13 174.70 . . 1 . . . . . 37 PRO C . 52628 1 75 . 1 . 1 59 59 PRO CA C 13 60.99 . . 1 . . . . . 37 PRO CA . 52628 1 76 . 1 . 1 59 59 PRO CB C 13 30.03 . . 1 . . . . . 37 PRO CB . 52628 1 77 . 1 . 1 59 59 PRO CG C 13 25.45 . . 1 . . . . . 37 PRO CG . 52628 1 78 . 1 . 1 59 59 PRO CD C 13 48.64 . . 1 . . . . . 37 PRO CD . 52628 1 79 . 1 . 1 60 60 GLY C C 13 171.90 . . 1 . . . . . 38 GLY C . 52628 1 80 . 1 . 1 60 60 GLY CA C 13 43.17 . . 1 . . . . . 38 GLY CA . 52628 1 81 . 1 . 1 60 60 GLY N N 15 110.00 . . 1 . . . . . 38 GLY N . 52628 1 82 . 1 . 1 65 65 VAL C C 13 175.60 . . 1 . . . . . 43 VAL C . 52628 1 83 . 1 . 1 65 65 VAL CA C 13 64.76 . . 1 . . . . . 43 VAL CA . 52628 1 84 . 1 . 1 65 65 VAL CB C 13 29.33 . . 1 . . . . . 43 VAL CB . 52628 1 85 . 1 . 1 65 65 VAL CG1 C 13 19.84 . . 2 . . . . . 43 VAL CG1 . 52628 1 86 . 1 . 1 65 65 VAL CG2 C 13 19.84 . . 2 . . . . . 43 VAL CG2 . 52628 1 87 . 1 . 1 65 65 VAL N N 15 118.60 . . 1 . . . . . 43 VAL N . 52628 1 88 . 1 . 1 66 66 ALA C C 13 176.50 . . 1 . . . . . 44 ALA C . 52628 1 89 . 1 . 1 66 66 ALA CA C 13 53.27 . . 1 . . . . . 44 ALA CA . 52628 1 90 . 1 . 1 66 66 ALA CB C 13 16.43 . . 1 . . . . . 44 ALA CB . 52628 1 91 . 1 . 1 66 66 ALA N N 15 122.00 . . 1 . . . . . 44 ALA N . 52628 1 92 . 1 . 1 67 67 LEU C C 13 176.70 . . 1 . . . . . 45 LEU C . 52628 1 93 . 1 . 1 67 67 LEU CA C 13 55.77 . . 1 . . . . . 45 LEU CA . 52628 1 94 . 1 . 1 67 67 LEU CB C 13 39.91 . . 1 . . . . . 45 LEU CB . 52628 1 95 . 1 . 1 67 67 LEU CG C 13 24.76 . . 1 . . . . . 45 LEU CG . 52628 1 96 . 1 . 1 67 67 LEU CD1 C 13 21.62 . . 2 . . . . . 45 LEU CD1 . 52628 1 97 . 1 . 1 67 67 LEU CD2 C 13 21.62 . . 2 . . . . . 45 LEU CD2 . 52628 1 98 . 1 . 1 67 67 LEU N N 15 122.60 . . 1 . . . . . 45 LEU N . 52628 1 99 . 1 . 1 71 71 LEU C C 13 177.70 . . 1 . . . . . 49 LEU C . 52628 1 100 . 1 . 1 71 71 LEU CA C 13 55.88 . . 1 . . . . . 49 LEU CA . 52628 1 101 . 1 . 1 71 71 LEU CB C 13 39.79 . . 1 . . . . . 49 LEU CB . 52628 1 102 . 1 . 1 72 72 LEU CA C 13 55.90 . . 1 . . . . . 50 LEU CA . 52628 1 103 . 1 . 1 72 72 LEU CB C 13 39.75 . . 1 . . . . . 50 LEU CB . 52628 1 104 . 1 . 1 72 72 LEU CG C 13 24.94 . . 1 . . . . . 50 LEU CG . 52628 1 105 . 1 . 1 72 72 LEU N N 15 120.00 . . 1 . . . . . 50 LEU N . 52628 1 106 . 1 . 1 74 74 SER CA C 13 56.63 . . 1 . . . . . 52 SER CA . 52628 1 107 . 1 . 1 74 74 SER CB C 13 61.91 . . 1 . . . . . 52 SER CB . 52628 1 108 . 1 . 1 75 75 GLN CA C 13 53.17 . . 1 . . . . . 53 GLN CA . 52628 1 109 . 1 . 1 75 75 GLN CB C 13 27.45 . . 1 . . . . . 53 GLN CB . 52628 1 110 . 1 . 1 75 75 GLN CG C 13 31.87 . . 1 . . . . . 53 GLN CG . 52628 1 111 . 1 . 1 75 75 GLN CD C 13 178.10 . . 1 . . . . . 53 GLN CD . 52628 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52628 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'p14ARF solid state assignment' _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 13C-13C DARR' . . . 52628 2 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 . . 52628 2 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 29 29 VAL CA C 13 58.71 . . 6 2 . . . . 7 VAL CA . 52628 2 2 . 1 . 1 29 29 VAL CB C 13 31.68 . . 6 2 . . . . 7 VAL CB . 52628 2 3 . 1 . 1 30 30 THR CA C 13 58.80 . . 6 2 . . . . 8 THR CA . 52628 2 4 . 1 . 1 30 30 THR CB C 13 80.35 . . 6 2 . . . . 8 THR CB . 52628 2 5 . 1 . 1 30 30 THR CG2 C 13 19.58 . . 6 2 . . . . 8 THR CG2 . 52628 2 6 . 1 . 1 31 31 LEU CA C 13 52.70 . . 6 2 . . . . 9 LEU CA . 52628 2 7 . 1 . 1 31 31 LEU CB C 13 41.70 . . 6 2 . . . . 9 LEU CB . 52628 2 8 . 1 . 1 31 31 LEU CG C 13 25.45 . . 6 2 . . . . 9 LEU CG . 52628 2 9 . 1 . 1 48 48 HIS CG C 13 129.3 . . 6 2 . . . . 26 HIS CG . 52628 2 10 . 1 . 1 48 48 HIS CE1 C 13 135.5 . . 6 3 . . . . 26 HIS CE1 . 52628 2 stop_ save_