################################### # 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 52160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name MRE11_565_595_shifts _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 2 '3D CBCA(CO)NH' . . . 52160 1 3 '3D HNCACB' . . . 52160 1 4 '2D 1H-13C HSQC/HMQC' . . . 52160 1 5 '3D HN(CAN)NH' . . . 52160 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 . . 52160 1 2 $software_2 . . 52160 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 THR CA C 13 61.806 0.071 . . . . . . . 566 T CA . 52160 1 2 . 1 . 1 1 1 THR CB C 13 69.678 0.064 . . . . . . . 566 T CB . 52160 1 3 . 1 . 1 1 1 THR N N 15 113.302 0.002 . . . . . . . 566 T N . 52160 1 4 . 1 . 1 2 2 ASN H H 1 8.508 0.005 . . . . . . . 567 N HN . 52160 1 5 . 1 . 1 2 2 ASN CA C 13 53.320 0.000 . . . . . . . 567 N CA . 52160 1 6 . 1 . 1 2 2 ASN CB C 13 38.643 0.000 . . . . . . . 567 N CB . 52160 1 7 . 1 . 1 2 2 ASN N N 15 121.089 0.002 . . . . . . . 567 N N . 52160 1 8 . 1 . 1 3 3 LYS H H 1 8.496 0.000 . . . . . . . 568 K HN . 52160 1 9 . 1 . 1 3 3 LYS N N 15 119.817 0.000 . . . . . . . 568 K N . 52160 1 10 . 1 . 1 10 10 GLY H H 1 8.533 0.000 . . . . . . . 575 G HN . 52160 1 11 . 1 . 1 10 10 GLY N N 15 109.946 0.000 . . . . . . . 575 G N . 52160 1 12 . 1 . 1 11 11 ARG H H 1 8.274 0.000 . . . . . . . 576 R HN . 52160 1 13 . 1 . 1 11 11 ARG N N 15 120.908 0.000 . . . . . . . 576 R N . 52160 1 14 . 1 . 1 12 12 ARG H H 1 8.520 0.000 . . . . . . . 577 R HN . 52160 1 15 . 1 . 1 12 12 ARG N N 15 122.548 0.000 . . . . . . . 577 R N . 52160 1 16 . 1 . 1 13 13 GLY H H 1 8.444 0.000 . . . . . . . 578 G HN . 52160 1 17 . 1 . 1 13 13 GLY N N 15 110.151 0.000 . . . . . . . 578 G N . 52160 1 18 . 1 . 1 14 14 GLY H H 1 8.277 0.000 . . . . . . . 579 G HN . 52160 1 19 . 1 . 1 14 14 GLY N N 15 108.761 0.000 . . . . . . . 579 G N . 52160 1 20 . 1 . 1 15 15 ARG H H 1 8.336 0.000 . . . . . . . 580 R HN . 52160 1 21 . 1 . 1 15 15 ARG N N 15 120.539 0.000 . . . . . . . 580 R N . 52160 1 22 . 1 . 1 16 16 GLY H H 1 8.532 0.000 . . . . . . . 581 G HN . 52160 1 23 . 1 . 1 16 16 GLY N N 15 110.026 0.000 . . . . . . . 581 G N . 52160 1 24 . 1 . 1 17 17 GLN CA C 13 55.483 0.003 . . . . . . . 582 Q CA . 52160 1 25 . 1 . 1 17 17 GLN CB C 13 29.693 0.097 . . . . . . . 582 Q CB . 52160 1 26 . 1 . 1 18 18 ASN H H 1 8.116 0.000 . . . . . . . 583 N HN . 52160 1 27 . 1 . 1 18 18 ASN CA C 13 54.794 0.000 . . . . . . . 583 N CA . 52160 1 28 . 1 . 1 18 18 ASN CB C 13 40.603 0.000 . . . . . . . 583 N CB . 52160 1 29 . 1 . 1 18 18 ASN N N 15 125.370 0.000 . . . . . . . 583 N N . 52160 1 30 . 1 . 1 19 19 SER H H 1 8.263 0.001 . . . . . . . 584 S HN . 52160 1 31 . 1 . 1 19 19 SER CA C 13 58.671 0.083 . . . . . . . 584 S CA . 52160 1 32 . 1 . 1 19 19 SER CB C 13 63.678 0.047 . . . . . . . 584 S CB . 52160 1 33 . 1 . 1 19 19 SER N N 15 116.569 0.001 . . . . . . . 584 S N . 52160 1 34 . 1 . 1 20 20 ALA H H 1 8.309 0.001 . . . . . . . 585 A HN . 52160 1 35 . 1 . 1 20 20 ALA CA C 13 52.704 0.034 . . . . . . . 585 A CA . 52160 1 36 . 1 . 1 20 20 ALA CB C 13 18.994 0.000 . . . . . . . 585 A CB . 52160 1 37 . 1 . 1 20 20 ALA N N 15 125.719 0.002 . . . . . . . 585 A N . 52160 1 38 . 1 . 1 21 21 SER H H 1 8.138 0.002 . . . . . . . 586 S HN . 52160 1 39 . 1 . 1 21 21 SER CA C 13 58.456 0.009 . . . . . . . 586 S CA . 52160 1 40 . 1 . 1 21 21 SER CB C 13 63.567 0.033 . . . . . . . 586 S CB . 52160 1 41 . 1 . 1 21 21 SER N N 15 114.749 0.003 . . . . . . . 586 S N . 52160 1 42 . 1 . 1 22 22 ARG H H 1 8.301 0.001 . . . . . . . 587 R HN . 52160 1 43 . 1 . 1 22 22 ARG CA C 13 56.265 0.033 . . . . . . . 587 R CA . 52160 1 44 . 1 . 1 22 22 ARG CB C 13 30.494 0.033 . . . . . . . 587 R CB . 52160 1 45 . 1 . 1 22 22 ARG N N 15 122.971 0.001 . . . . . . . 587 R N . 52160 1 46 . 1 . 1 23 23 GLY H H 1 8.358 0.001 . . . . . . . 588 G HN . 52160 1 47 . 1 . 1 23 23 GLY CA C 13 45.244 0.033 . . . . . . . 588 G CA . 52160 1 48 . 1 . 1 23 23 GLY N N 15 109.650 0.001 . . . . . . . 588 G N . 52160 1 49 . 1 . 1 24 24 GLY H H 1 8.244 0.003 . . . . . . . 589 G HN . 52160 1 50 . 1 . 1 24 24 GLY CA C 13 45.184 0.069 . . . . . . . 589 G CA . 52160 1 51 . 1 . 1 24 24 GLY N N 15 108.831 0.001 . . . . . . . 589 G N . 52160 1 52 . 1 . 1 25 25 SER H H 1 8.269 0.003 . . . . . . . 590 S HN . 52160 1 53 . 1 . 1 25 25 SER CA C 13 58.508 0.022 . . . . . . . 590 S CA . 52160 1 54 . 1 . 1 25 25 SER CB C 13 63.712 0.023 . . . . . . . 590 S CB . 52160 1 55 . 1 . 1 25 25 SER N N 15 115.701 0.002 . . . . . . . 590 S N . 52160 1 56 . 1 . 1 26 26 GLN H H 1 8.435 0.001 . . . . . . . 591 Q HN . 52160 1 57 . 1 . 1 26 26 GLN CA C 13 55.788 0.004 . . . . . . . 591 Q CA . 52160 1 58 . 1 . 1 26 26 GLN CB C 13 29.132 0.005 . . . . . . . 591 Q CB . 52160 1 59 . 1 . 1 26 26 GLN N N 15 122.121 0.001 . . . . . . . 591 Q N . 52160 1 60 . 1 . 1 27 27 ARG H H 1 8.280 0.002 . . . . . . . 592 R HN . 52160 1 61 . 1 . 1 27 27 ARG CA C 13 56.358 0.028 . . . . . . . 592 R CA . 52160 1 62 . 1 . 1 27 27 ARG CB C 13 30.550 0.033 . . . . . . . 592 R CB . 52160 1 63 . 1 . 1 27 27 ARG N N 15 122.099 0.042 . . . . . . . 592 R N . 52160 1 64 . 1 . 1 28 28 GLY H H 1 8.393 0.001 . . . . . . . 593 G HN . 52160 1 65 . 1 . 1 28 28 GLY CA C 13 45.172 0.056 . . . . . . . 593 G CA . 52160 1 66 . 1 . 1 28 28 GLY N N 15 110.250 0.000 . . . . . . . 593 G N . 52160 1 67 . 1 . 1 29 29 ARG H H 1 8.053 0.002 . . . . . . . 594 R HN . 52160 1 68 . 1 . 1 29 29 ARG CA C 13 55.884 0.000 . . . . . . . 594 R CA . 52160 1 69 . 1 . 1 29 29 ARG CB C 13 30.892 0.000 . . . . . . . 594 R CB . 52160 1 70 . 1 . 1 29 29 ARG N N 15 120.830 0.001 . . . . . . . 594 R N . 52160 1 71 . 1 . 1 30 30 ALA H H 1 7.948 0.000 . . . . . . . 595 A HN . 52160 1 72 . 1 . 1 30 30 ALA N N 15 110.969 0.000 . . . . . . . 595 A N . 52160 1 stop_ save_