################################### # 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 30305 _Assigned_chem_shift_list.ID 1 _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 . _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 1H-15N HSQC' . . . 30305 1 2 '2D 1H-15N HSQC' . . . 30305 1 3 '2D 1H-15N HSQC' . . . 30305 1 4 '2D 1H-13C HSQC aliphatic' . . . 30305 1 5 '2D 1H-13C HSQC aliphatic' . . . 30305 1 6 '2D 1H-13C HSQC aromatic' . . . 30305 1 7 '3D HCCH-COSY' . . . 30305 1 8 '3D HCCH-TOCSY' . . . 30305 1 9 '3D H(CCO)NH' . . . 30305 1 10 '3D C(CO)NH' . . . 30305 1 11 '3D aromatic HCCH-TOCSY' . . . 30305 1 12 '3D 1H-13C NOESY aliphatic' . . . 30305 1 13 '3D 1H-15N NOESY' . . . 30305 1 14 '2D [F2-15N,13C filtered] NOESY' . . . 30305 1 15 '2D [F2-15N,13C filtered] NOESY' . . . 30305 1 16 '2D [F1,F2-15N,13C filtered] NOESY' . . . 30305 1 17 '2D [F1,F2-15N,13C filtered] NOESY' . . . 30305 1 18 '2D [F1,F2-15N,13C filtered] TOCSY' . . . 30305 1 19 '2D [F1,F2-15N,13C filtered] TOCSY' . . . 30305 1 20 '3D [F1-15N,13C filtered] 1H-15N NOESY' . . . 30305 1 21 '3D [F1-15N,13C filtered] 1H-13C NOESY' . . . 30305 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 . 2 2 1 1 ACE H1 H 1 2.011 0.000 . . . . . . B 648 ACE H1 . 30305 1 2 . 2 2 2 2 ASP H H 1 8.263 0.003 . . . . . . B 649 ASP H . 30305 1 3 . 2 2 2 2 ASP HA H 1 4.548 0.006 . . . . . . B 649 ASP HA . 30305 1 4 . 2 2 2 2 ASP HB2 H 1 2.652 0.004 . . . . . . B 649 ASP HB2 . 30305 1 5 . 2 2 2 2 ASP HB3 H 1 2.582 0.008 . . . . . . B 649 ASP HB3 . 30305 1 6 . 2 2 3 3 GLN H H 1 8.471 0.001 . . . . . . B 650 GLN H . 30305 1 7 . 2 2 3 3 GLN HA H 1 4.333 0.003 . . . . . . B 650 GLN HA . 30305 1 8 . 2 2 3 3 GLN HB2 H 1 2.13 0.001 . . . . . . B 650 GLN HB2 . 30305 1 9 . 2 2 3 3 GLN HB3 H 1 1.967 0.004 . . . . . . B 650 GLN HB3 . 30305 1 10 . 2 2 3 3 GLN HG2 H 1 2.331 0.003 . . . . . . B 650 GLN HG2 . 30305 1 11 . 2 2 3 3 GLN HG3 H 1 2.331 0.003 . . . . . . B 650 GLN HG3 . 30305 1 12 . 2 2 3 3 GLN HE21 H 1 7.518 0.002 . . . . . . B 650 GLN HE21 . 30305 1 13 . 2 2 3 3 GLN HE22 H 1 6.789 0.001 . . . . . . B 650 GLN HE22 . 30305 1 14 . 2 2 4 4 SER H H 1 8.395 0.001 . . . . . . B 651 SER H . 30305 1 15 . 2 2 4 4 SER HA H 1 4.35 0.003 . . . . . . B 651 SER HA . 30305 1 16 . 2 2 4 4 SER HB2 H 1 3.806 0.005 . . . . . . B 651 SER HB2 . 30305 1 17 . 2 2 4 4 SER HB3 H 1 3.772 0.002 . . . . . . B 651 SER HB3 . 30305 1 18 . 2 2 5 5 ASP H H 1 8.276 0.003 . . . . . . B 652 ASP H . 30305 1 19 . 2 2 5 5 ASP HA H 1 4.552 0.003 . . . . . . B 652 ASP HA . 30305 1 20 . 2 2 5 5 ASP HB2 H 1 2.557 0.011 . . . . . . B 652 ASP HB2 . 30305 1 21 . 2 2 5 5 ASP HB3 H 1 2.501 0.004 . . . . . . B 652 ASP HB3 . 30305 1 22 . 2 2 6 6 PHE H H 1 8.063 0.003 . . . . . . B 653 PHE H . 30305 1 23 . 2 2 6 6 PHE HA H 1 4.553 0.006 . . . . . . B 653 PHE HA . 30305 1 24 . 2 2 6 6 PHE HB2 H 1 3.093 0.005 . . . . . . B 653 PHE HB2 . 30305 1 25 . 2 2 6 6 PHE HB3 H 1 2.997 0.009 . . . . . . B 653 PHE HB3 . 30305 1 26 . 2 2 6 6 PHE HD1 H 1 7.16 0.011 . . . . . . B 653 PHE HD1 . 30305 1 27 . 2 2 6 6 PHE HD2 H 1 7.16 0.011 . . . . . . B 653 PHE HD2 . 30305 1 28 . 2 2 6 6 PHE HE1 H 1 7.252 0.013 . . . . . . B 653 PHE HE1 . 30305 1 29 . 2 2 6 6 PHE HE2 H 1 6.779 0.001 . . . . . . B 653 PHE HE2 . 30305 1 30 . 2 2 7 7 GLU H H 1 8.232 0.002 . . . . . . B 654 GLU H . 30305 1 31 . 2 2 7 7 GLU HA H 1 4.178 0.002 . . . . . . B 654 GLU HA . 30305 1 32 . 2 2 7 7 GLU HB2 H 1 1.939 0.004 . . . . . . B 654 GLU HB2 . 30305 1 33 . 2 2 7 7 GLU HB3 H 1 1.842 0.004 . . . . . . B 654 GLU HB3 . 30305 1 34 . 2 2 7 7 GLU HG2 H 1 2.131 0.002 . . . . . . B 654 GLU HG2 . 30305 1 35 . 2 2 7 7 GLU HG3 H 1 2.131 0.002 . . . . . . B 654 GLU HG3 . 30305 1 36 . 2 2 8 8 GLY H H 1 7.882 0.008 . . . . . . B 655 GLY H . 30305 1 37 . 2 2 8 8 GLY HA2 H 1 3.83 0.001 . . . . . . B 655 GLY HA2 . 30305 1 38 . 2 2 8 8 GLY HA3 H 1 3.732 0.002 . . . . . . B 655 GLY HA3 . 30305 1 39 . 2 2 9 9 PHE H H 1 7.974 0.004 . . . . . . B 656 PHE H . 30305 1 40 . 2 2 9 9 PHE HA H 1 4.561 0.006 . . . . . . B 656 PHE HA . 30305 1 41 . 2 2 9 9 PHE HB2 H 1 2.982 0.003 . . . . . . B 656 PHE HB2 . 30305 1 42 . 2 2 9 9 PHE HB3 H 1 2.871 0.004 . . . . . . B 656 PHE HB3 . 30305 1 43 . 2 2 9 9 PHE HD1 H 1 7.137 0.003 . . . . . . B 656 PHE HD1 . 30305 1 44 . 2 2 9 9 PHE HD2 H 1 7.137 0.003 . . . . . . B 656 PHE HD2 . 30305 1 45 . 2 2 9 9 PHE HE1 H 1 7.229 0.004 . . . . . . B 656 PHE HE1 . 30305 1 46 . 2 2 9 9 PHE HE2 H 1 6.82 0.006 . . . . . . B 656 PHE HE2 . 30305 1 47 . 2 2 10 10 SEP H H 1 8.574 0.005 . . . . . . B 657 SEP H . 30305 1 48 . 2 2 10 10 SEP HA H 1 4.492 0.002 . . . . . . B 657 SEP HA . 30305 1 49 . 2 2 10 10 SEP HB3 H 1 3.919 0.002 . . . . . . B 657 SEP HB3 . 30305 1 50 . 2 2 11 11 TYR H H 1 8.24 0.003 . . . . . . B 658 TYR H . 30305 1 51 . 2 2 11 11 TYR HA H 1 4.426 0.002 . . . . . . B 658 TYR HA . 30305 1 52 . 2 2 11 11 TYR HB2 H 1 2.985 0.002 . . . . . . B 658 TYR HB2 . 30305 1 53 . 2 2 11 11 TYR HB3 H 1 2.878 0.005 . . . . . . B 658 TYR HB3 . 30305 1 54 . 2 2 11 11 TYR HD1 H 1 7.09 0.003 . . . . . . B 658 TYR HD1 . 30305 1 55 . 2 2 11 11 TYR HD2 H 1 7.09 0.003 . . . . . . B 658 TYR HD2 . 30305 1 56 . 2 2 11 11 TYR HE1 H 1 7.237 0.002 . . . . . . B 658 TYR HE1 . 30305 1 57 . 2 2 11 11 TYR HE2 H 1 6.777 0.006 . . . . . . B 658 TYR HE2 . 30305 1 58 . 2 2 12 12 NH2 HN1 H 1 7.383 0.003 . . . . . . B 659 NH2 HN1 . 30305 1 59 . 2 2 12 12 NH2 HN2 H 1 6.921 0.003 . . . . . . B 659 NH2 HN2 . 30305 1 stop_ save_