################################### # 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 50616 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name A3T3_1H_298K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 0.02 _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 'Repeated experiments; width of peaks.' _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-1H TOCSY' . . . 50616 1 2 '2D 1H-1H NOESY' . . . 50616 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 . . 50616 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 DC H1' H 1 5.75 0.02 . 1 . . . . . 1 DC H1' . 50616 1 2 . 1 . 1 1 1 DC H2' H 1 1.95 0.02 . . . . . . . 1 DC H2' . 50616 1 3 . 1 . 1 1 1 DC H2'' H 1 2.38 0.02 . . . . . . . 1 DC H2'' . 50616 1 4 . 1 . 1 1 1 DC H3' H 1 4.66 0.02 . 1 . . . . . 1 DC H3' . 50616 1 5 . 1 . 1 1 1 DC H4' H 1 4.04 0.02 . 1 . . . . . 1 DC H4' . 50616 1 6 . 1 . 1 1 1 DC H5 H 1 5.89 0.02 . 1 . . . . . 1 DC H5 . 50616 1 7 . 1 . 1 1 1 DC H6 H 1 7.61 0.02 . 1 . . . . . 1 DC H6 . 50616 1 8 . 1 . 1 2 2 DG H1' H 1 5.85 0.02 . 1 . . . . . 2 DG H1' . 50616 1 9 . 1 . 1 2 2 DG H2' H 1 2.62 0.02 . . . . . . . 2 DG H2' . 50616 1 10 . 1 . 1 2 2 DG H2'' H 1 2.69 0.02 . . . . . . . 2 DG H2'' . 50616 1 11 . 1 . 1 2 2 DG H3' H 1 4.94 0.02 . 1 . . . . . 2 DG H3' . 50616 1 12 . 1 . 1 2 2 DG H4' H 1 4.32 0.02 . 1 . . . . . 2 DG H4' . 50616 1 13 . 1 . 1 2 2 DG H8 H 1 7.93 0.02 . 1 . . . . . 2 DG H8 . 50616 1 14 . 1 . 1 3 3 DC H1' H 1 5.39 0.02 . 1 . . . . . 3 DC H1' . 50616 1 15 . 1 . 1 3 3 DC H2' H 1 1.84 0.02 . . . . . . . 3 DC H2' . 50616 1 16 . 1 . 1 3 3 DC H2'' H 1 2.20 0.02 . . . . . . . 3 DC H2'' . 50616 1 17 . 1 . 1 3 3 DC H3' H 1 4.77 0.02 . 1 . . . . . 3 DC H3' . 50616 1 18 . 1 . 1 3 3 DC H4' H 1 4.09 0.02 . 1 . . . . . 3 DC H4' . 50616 1 19 . 1 . 1 3 3 DC H5 H 1 5.41 0.02 . 1 . . . . . 3 DC H5 . 50616 1 20 . 1 . 1 3 3 DC H6 H 1 7.30 0.02 . 1 . . . . . 3 DC H6 . 50616 1 21 . 1 . 1 4 4 DA H1' H 1 5.79 0.02 . 1 . . . . . 4 DA H1' . 50616 1 22 . 1 . 1 4 4 DA H2' H 1 2.72 0.02 . . . . . . . 4 DA H2' . 50616 1 23 . 1 . 1 4 4 DA H2'' H 1 2.86 0.02 . . . . . . . 4 DA H2'' . 50616 1 24 . 1 . 1 4 4 DA H3' H 1 5.02 0.02 . 1 . . . . . 4 DA H3' . 50616 1 25 . 1 . 1 4 4 DA H4' H 1 4.36 0.02 . 1 . . . . . 4 DA H4' . 50616 1 26 . 1 . 1 4 4 DA H8 H 1 8.18 0.02 . 1 . . . . . 4 DA H8 . 50616 1 27 . 1 . 1 5 5 DA H1' H 1 5.88 0.02 . 1 . . . . . 5 DA H1' . 50616 1 28 . 1 . 1 5 5 DA H2' H 1 2.63 0.02 . . . . . . . 5 DA H2' . 50616 1 29 . 1 . 1 5 5 DA H2'' H 1 2.87 0.02 . . . . . . . 5 DA H2'' . 50616 1 30 . 1 . 1 5 5 DA H3' H 1 5.03 0.02 . 1 . . . . . 5 DA H3' . 50616 1 31 . 1 . 1 5 5 DA H4' H 1 4.44 0.02 . 1 . . . . . 5 DA H4' . 50616 1 32 . 1 . 1 5 5 DA H8 H 1 8.08 0.02 . 1 . . . . . 5 DA H8 . 50616 1 33 . 1 . 1 6 6 DA H1' H 1 6.12 0.02 . 1 . . . . . 6 DA H1' . 50616 1 34 . 1 . 1 6 6 DA H2' H 1 2.54 0.02 . . . . . . . 6 DA H2' . 50616 1 35 . 1 . 1 6 6 DA H2'' H 1 2.92 0.02 . . . . . . . 6 DA H2'' . 50616 1 36 . 1 . 1 6 6 DA H3' H 1 4.98 0.02 . 1 . . . . . 6 DA H3' . 50616 1 37 . 1 . 1 6 6 DA H4' H 1 4.45 0.02 . 1 . . . . . 6 DA H4' . 50616 1 38 . 1 . 1 6 6 DA H8 H 1 8.07 0.02 . 1 . . . . . 6 DA H8 . 50616 1 39 . 1 . 1 7 7 DT H1' H 1 5.90 0.02 . 1 . . . . . 7 DT H1' . 50616 1 40 . 1 . 1 7 7 DT H2' H 1 1.99 0.02 . . . . . . . 7 DT H2' . 50616 1 41 . 1 . 1 7 7 DT H2'' H 1 2.57 0.02 . . . . . . . 7 DT H2'' . 50616 1 42 . 1 . 1 7 7 DT H3' H 1 4.83 0.02 . 1 . . . . . 7 DT H3' . 50616 1 43 . 1 . 1 7 7 DT H4' H 1 4.21 0.02 . 1 . . . . . 7 DT H4' . 50616 1 44 . 1 . 1 7 7 DT H6 H 1 7.08 0.02 . 1 . . . . . 7 DT H6 . 50616 1 45 . 1 . 1 7 7 DT H71 H 1 1.23 0.02 . 1 . . . . . 7 DT H71 . 50616 1 46 . 1 . 1 8 8 DT H1' H 1 6.11 0.02 . 1 . . . . . 8 DT H1' . 50616 1 47 . 1 . 1 8 8 DT H2' H 1 2.17 0.02 . . . . . . . 8 DT H2' . 50616 1 48 . 1 . 1 8 8 DT H2'' H 1 2.61 0.02 . . . . . . . 8 DT H2'' . 50616 1 49 . 1 . 1 8 8 DT H3' H 1 4.89 0.02 . 1 . . . . . 8 DT H3' . 50616 1 50 . 1 . 1 8 8 DT H4' H 1 4.22 0.02 . 1 . . . . . 8 DT H4' . 50616 1 51 . 1 . 1 8 8 DT H6 H 1 7.40 0.02 . 1 . . . . . 8 DT H6 . 50616 1 52 . 1 . 1 8 8 DT H71 H 1 1.51 0.02 . 1 . . . . . 8 DT H71 . 50616 1 53 . 1 . 1 9 9 DT H1' H 1 5.80 0.02 . 1 . . . . . 9 DT H1' . 50616 1 54 . 1 . 1 9 9 DT H2' H 1 2.06 0.02 . . . . . . . 9 DT H2' . 50616 1 55 . 1 . 1 9 9 DT H2'' H 1 2.46 0.02 . . . . . . . 9 DT H2'' . 50616 1 56 . 1 . 1 9 9 DT H3' H 1 4.90 0.02 . 1 . . . . . 9 DT H3' . 50616 1 57 . 1 . 1 9 9 DT H4' H 1 4.15 0.02 . 1 . . . . . 9 DT H4' . 50616 1 58 . 1 . 1 9 9 DT H6 H 1 7.27 0.02 . 1 . . . . . 9 DT H6 . 50616 1 59 . 1 . 1 9 9 DT H71 H 1 1.64 0.02 . 1 . . . . . 9 DT H71 . 50616 1 60 . 1 . 1 10 10 DG H1' H 1 5.80 0.02 . 1 . . . . . 10 DG H1' . 50616 1 61 . 1 . 1 10 10 DG H2' H 1 2.60 0.02 . . . . . . . 10 DG H2' . 50616 1 62 . 1 . 1 10 10 DG H2'' H 1 2.64 0.02 . . . . . . . 10 DG H2'' . 50616 1 63 . 1 . 1 10 10 DG H3' H 1 4.98 0.02 . 1 . . . . . 10 DG H3' . 50616 1 64 . 1 . 1 10 10 DG H4' H 1 4.37 0.02 . 1 . . . . . 10 DG H4' . 50616 1 65 . 1 . 1 10 10 DG H8 H 1 7.90 0.02 . 1 . . . . . 10 DG H8 . 50616 1 66 . 1 . 1 11 11 DC H1' H 1 5.76 0.02 . 1 . . . . . 11 DC H1' . 50616 1 67 . 1 . 1 11 11 DC H2' H 1 1.88 0.02 . . . . . . . 11 DC H2' . 50616 1 68 . 1 . 1 11 11 DC H2'' H 1 2.32 0.02 . . . . . . . 11 DC H2'' . 50616 1 69 . 1 . 1 11 11 DC H3' H 1 4.79 0.02 . 1 . . . . . 11 DC H3' . 50616 1 70 . 1 . 1 11 11 DC H4' H 1 4.15 0.02 . 1 . . . . . 11 DC H4' . 50616 1 71 . 1 . 1 11 11 DC H5 H 1 5.44 0.02 . 1 . . . . . 11 DC H5 . 50616 1 72 . 1 . 1 11 11 DC H6 H 1 7.40 0.02 . 1 . . . . . 11 DC H6 . 50616 1 73 . 1 . 1 12 12 DG H1' H 1 6.13 0.02 . 1 . . . . . 12 DG H1' . 50616 1 74 . 1 . 1 12 12 DG H2' H 1 2.35 0.02 . . . . . . . 12 DG H2' . 50616 1 75 . 1 . 1 12 12 DG H2'' H 1 2.61 0.02 . . . . . . . 12 DG H2'' . 50616 1 76 . 1 . 1 12 12 DG H3' H 1 4.65 0.02 . 1 . . . . . 12 DG H3' . 50616 1 77 . 1 . 1 12 12 DG H4' H 1 4.15 0.02 . 1 . . . . . 12 DG H4' . 50616 1 78 . 1 . 1 12 12 DG H8 H 1 7.93 0.02 . 1 . . . . . 12 DG H8 . 50616 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 50616 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name A3T3_31P_283K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50616 2 4 '1D 31P' . . . 50616 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 . . 50616 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 1 1 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 2 2 . 1 . 1 2 2 DG P P 31 -0.50 0.01 . 1 . . . . . 2 G P . 50616 2 3 . 1 . 1 3 3 DC P P 31 -0.18 0.01 . 1 . . . . . 3 C P . 50616 2 4 . 1 . 1 4 4 DA P P 31 -0.66 0.01 . 1 . . . . . 4 A P . 50616 2 5 . 1 . 1 5 5 DA P P 31 -0.66 0.01 . 1 . . . . . 5 A P . 50616 2 6 . 1 . 1 6 6 DA P P 31 -0.66 0.01 . 1 . . . . . 6 A P . 50616 2 7 . 1 . 1 7 7 DT P P 31 -0.75 0.01 . 1 . . . . . 7 T P . 50616 2 8 . 1 . 1 8 8 DT P P 31 -0.66 0.01 . 1 . . . . . 8 T P . 50616 2 9 . 1 . 1 9 9 DT P P 31 -0.50 0.01 . 1 . . . . . 9 T P . 50616 2 10 . 1 . 1 10 10 DG P P 31 -0.21 0.01 . 1 . . . . . 10 G P . 50616 2 11 . 1 . 1 11 11 DC P P 31 -0.21 0.01 . 1 . . . . . 11 C P . 50616 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50616 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name A3T3_31P_288K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50616 3 5 '1D 31P' . . . 50616 3 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 . . 50616 3 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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 3 2 . 1 . 1 2 2 DG P P 31 -0.50 0.01 . 1 . . . . . 2 G P . 50616 3 3 . 1 . 1 3 3 DC P P 31 -0.20 0.01 . 1 . . . . . 3 C P . 50616 3 4 . 1 . 1 4 4 DA P P 31 -0.65 0.01 . 1 . . . . . 4 A P . 50616 3 5 . 1 . 1 5 5 DA P P 31 -0.65 0.01 . 1 . . . . . 5 A P . 50616 3 6 . 1 . 1 6 6 DA P P 31 -0.65 0.01 . 1 . . . . . 6 A P . 50616 3 7 . 1 . 1 7 7 DT P P 31 -0.76 0.01 . 1 . . . . . 7 T P . 50616 3 8 . 1 . 1 8 8 DT P P 31 -0.65 0.01 . 1 . . . . . 8 T P . 50616 3 9 . 1 . 1 9 9 DT P P 31 -0.49 0.01 . 1 . . . . . 9 T P . 50616 3 10 . 1 . 1 10 10 DG P P 31 -0.23 0.01 . 1 . . . . . 10 G P . 50616 3 11 . 1 . 1 11 11 DC P P 31 -0.23 0.01 . 1 . . . . . 11 C P . 50616 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 50616 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name A3T3_31P_293K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50616 4 6 '1D 31P' . . . 50616 4 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 . . 50616 4 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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 4 2 . 1 . 1 2 2 DG P P 31 -0.51 0.01 . 1 . . . . . 2 G P . 50616 4 3 . 1 . 1 3 3 DC P P 31 -0.21 0.01 . 1 . . . . . 3 C P . 50616 4 4 . 1 . 1 4 4 DA P P 31 -0.65 0.01 . 1 . . . . . 4 A P . 50616 4 5 . 1 . 1 5 5 DA P P 31 -0.65 0.01 . 1 . . . . . 5 A P . 50616 4 6 . 1 . 1 6 6 DA P P 31 -0.68 0.01 . 1 . . . . . 6 A P . 50616 4 7 . 1 . 1 7 7 DT P P 31 -0.76 0.01 . 1 . . . . . 7 T P . 50616 4 8 . 1 . 1 8 8 DT P P 31 -0.65 0.01 . 1 . . . . . 8 T P . 50616 4 9 . 1 . 1 9 9 DT P P 31 -0.48 0.01 . 1 . . . . . 9 T P . 50616 4 10 . 1 . 1 10 10 DG P P 31 -0.24 0.01 . 1 . . . . . 10 G P . 50616 4 11 . 1 . 1 11 11 DC P P 31 -0.24 0.01 . 1 . . . . . 11 C P . 50616 4 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 50616 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name A3T3_31P_298K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50616 5 7 '1D 31P' . . . 50616 5 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 . . 50616 5 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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 5 2 . 1 . 1 2 2 DG P P 31 -0.52 0.01 . 1 . . . . . 2 G P . 50616 5 3 . 1 . 1 3 3 DC P P 31 -0.26 0.01 . 1 . . . . . 3 C P . 50616 5 4 . 1 . 1 4 4 DA P P 31 -0.64 0.01 . 1 . . . . . 4 A P . 50616 5 5 . 1 . 1 5 5 DA P P 31 -0.64 0.01 . 1 . . . . . 5 A P . 50616 5 6 . 1 . 1 6 6 DA P P 31 -0.69 0.01 . 1 . . . . . 6 A P . 50616 5 7 . 1 . 1 7 7 DT P P 31 -0.77 0.01 . 1 . . . . . 7 T P . 50616 5 8 . 1 . 1 8 8 DT P P 31 -0.67 0.01 . 1 . . . . . 8 T P . 50616 5 9 . 1 . 1 9 9 DT P P 31 -0.48 0.01 . 1 . . . . . 9 T P . 50616 5 10 . 1 . 1 10 10 DG P P 31 -0.23 0.01 . 1 . . . . . 10 G P . 50616 5 11 . 1 . 1 11 11 DC P P 31 -0.26 0.01 . 1 . . . . . 11 C P . 50616 5 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 50616 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name A3T3_31P_303K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 6 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_6 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50616 6 8 '1D 31P' . . . 50616 6 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 . . 50616 6 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 DC P P 31 -0.41 0.01 . 1 . . . . . 1 C P . 50616 6 2 . 1 . 1 2 2 DG P P 31 -0.52 0.01 . 1 . . . . . 2 G P . 50616 6 3 . 1 . 1 3 3 DC P P 31 -0.26 0.01 . 1 . . . . . 3 C P . 50616 6 4 . 1 . 1 4 4 DA P P 31 -0.63 0.01 . 1 . . . . . 4 A P . 50616 6 5 . 1 . 1 5 5 DA P P 31 -0.63 0.01 . 1 . . . . . 5 A P . 50616 6 6 . 1 . 1 6 6 DA P P 31 -0.70 0.01 . 1 . . . . . 6 A P . 50616 6 7 . 1 . 1 7 7 DT P P 31 -0.77 0.01 . 1 . . . . . 7 T P . 50616 6 8 . 1 . 1 8 8 DT P P 31 -0.67 0.01 . 1 . . . . . 8 T P . 50616 6 9 . 1 . 1 9 9 DT P P 31 -0.48 0.01 . 1 . . . . . 9 T P . 50616 6 10 . 1 . 1 10 10 DG P P 31 -0.26 0.01 . 1 . . . . . 10 G P . 50616 6 11 . 1 . 1 11 11 DC P P 31 -0.26 0.01 . 1 . . . . . 11 C P . 50616 6 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 50616 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name A3T3_31P_308K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 7 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_7 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50616 7 9 '1D 31P' . . . 50616 7 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 . . 50616 7 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 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50616 7 2 . 1 . 1 2 2 DG P P 31 -0.55 0.01 . 1 . . . . . 2 G P . 50616 7 3 . 1 . 1 3 3 DC P P 31 -0.32 0.01 . 1 . . . . . 3 C P . 50616 7 4 . 1 . 1 4 4 DA P P 31 -0.62 0.01 . 1 . . . . . 4 A P . 50616 7 5 . 1 . 1 5 5 DA P P 31 -0.62 0.01 . 1 . . . . . 5 A P . 50616 7 6 . 1 . 1 6 6 DA P P 31 -0.71 0.01 . 1 . . . . . 6 A P . 50616 7 7 . 1 . 1 7 7 DT P P 31 -0.78 0.01 . 1 . . . . . 7 T P . 50616 7 8 . 1 . 1 8 8 DT P P 31 -0.68 0.01 . 1 . . . . . 8 T P . 50616 7 9 . 1 . 1 9 9 DT P P 31 -0.49 0.01 . 1 . . . . . 9 T P . 50616 7 10 . 1 . 1 10 10 DG P P 31 -0.27 0.01 . 1 . . . . . 10 G P . 50616 7 11 . 1 . 1 11 11 DC P P 31 -0.30 0.01 . 1 . . . . . 11 C P . 50616 7 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 50616 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name A3T3_31P_313K_NMR_Star _Assigned_chem_shift_list.Sample_condition_list_ID 8 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_8 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method 'Repeated experiments; width of peaks.' _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 3 '2D 1H-31P HSQC' . . . 50616 8 10 '1D 31P' . . . 50616 8 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 . . 50616 8 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 DC P P 31 -0.42 0.01 . 1 . . . . . 1 C P . 50616 8 2 . 1 . 1 2 2 DG P P 31 -0.57 0.01 . 1 . . . . . 2 G P . 50616 8 3 . 1 . 1 3 3 DC P P 31 -0.35 0.01 . 1 . . . . . 3 C P . 50616 8 4 . 1 . 1 4 4 DA P P 31 -0.63 0.01 . 1 . . . . . 4 A P . 50616 8 5 . 1 . 1 5 5 DA P P 31 -0.63 0.01 . 1 . . . . . 5 A P . 50616 8 6 . 1 . 1 6 6 DA P P 31 -0.72 0.01 . 1 . . . . . 6 A P . 50616 8 7 . 1 . 1 7 7 DT P P 31 -0.79 0.01 . 1 . . . . . 7 T P . 50616 8 8 . 1 . 1 8 8 DT P P 31 -0.69 0.01 . 1 . . . . . 8 T P . 50616 8 9 . 1 . 1 9 9 DT P P 31 -0.50 0.01 . 1 . . . . . 9 T P . 50616 8 10 . 1 . 1 10 10 DG P P 31 -0.29 0.01 . 1 . . . . . 10 G P . 50616 8 11 . 1 . 1 11 11 DC P P 31 -0.32 0.01 . 1 . . . . . 11 C P . 50616 8 stop_ save_