################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19580 _Assigned_chem_shift_list.ID 1 _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 $chemical_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-1H TOCSY' 1 $sample_1 . 19580 1 2 '2D 1H-1H NOESY' 1 $sample_1 . 19580 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.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 ACE H1 H 1 2.133 0.000 . . . . . . 1 ACE HA . 19580 1 2 . 1 1 1 1 ACE H2 H 1 2.133 0.000 . . . . . . 1 ACE HA . 19580 1 3 . 1 1 1 1 ACE H3 H 1 2.133 0.000 . . . . . . 1 ACE HA . 19580 1 4 . 1 1 2 2 VAL H H 1 8.130 0.002 . . . . . A 2 VAL HN . 19580 1 5 . 1 1 2 2 VAL HA H 1 3.799 0.006 . . . . . A 2 VAL HA . 19580 1 6 . 1 1 2 2 VAL HB H 1 2.048 0.006 . . . . . A 2 VAL HB . 19580 1 7 . 1 1 2 2 VAL HG11 H 1 1.033 0.003 . . . . . A 2 VAL HG11 . 19580 1 8 . 1 1 2 2 VAL HG12 H 1 1.033 0.003 . . . . . A 2 VAL HG12 . 19580 1 9 . 1 1 2 2 VAL HG13 H 1 1.033 0.003 . . . . . A 2 VAL HG13 . 19580 1 10 . 1 1 2 2 VAL HG21 H 1 0.945 0.003 . . . . . A 2 VAL HG21 . 19580 1 11 . 1 1 2 2 VAL HG22 H 1 0.945 0.003 . . . . . A 2 VAL HG22 . 19580 1 12 . 1 1 2 2 VAL HG23 H 1 0.945 0.003 . . . . . A 2 VAL HG23 . 19580 1 13 . 1 1 3 3 LEU H H 1 8.275 0.003 . . . . . A 3 LEU H . 19580 1 14 . 1 1 3 3 LEU HA H 1 4.143 0.011 . . . . . A 3 LEU HA . 19580 1 15 . 1 1 3 3 LEU HB2 H 1 1.815 0.007 . . . . . A 3 LEU HB2 . 19580 1 16 . 1 1 3 3 LEU HB3 H 1 1.815 0.007 . . . . . A 3 LEU HB3 . 19580 1 17 . 1 1 3 3 LEU HG H 1 1.659 0.005 . . . . . A 3 LEU HG . 19580 1 18 . 1 1 3 3 LEU HD11 H 1 0.946 0.007 . . . . . A 3 LEU HD11 . 19580 1 19 . 1 1 3 3 LEU HD12 H 1 0.946 0.007 . . . . . A 3 LEU HD12 . 19580 1 20 . 1 1 3 3 LEU HD13 H 1 0.946 0.007 . . . . . A 3 LEU HD13 . 19580 1 21 . 1 1 3 3 LEU HD21 H 1 0.871 0.005 . . . . . A 3 LEU HD21 . 19580 1 22 . 1 1 3 3 LEU HD22 H 1 0.871 0.005 . . . . . A 3 LEU HD22 . 19580 1 23 . 1 1 3 3 LEU HD23 H 1 0.871 0.005 . . . . . A 3 LEU HD23 . 19580 1 24 . 1 1 4 4 VAL H H 1 7.747 0.003 . . . . . A 4 VAL H . 19580 1 25 . 1 1 4 4 VAL HA H 1 3.521 0.003 . . . . . A 4 VAL HA . 19580 1 26 . 1 1 4 4 VAL HB H 1 2.002 0.005 . . . . . A 4 VAL HB . 19580 1 27 . 1 1 4 4 VAL HG11 H 1 1.046 0.005 . . . . . A 4 VAL HG11 . 19580 1 28 . 1 1 4 4 VAL HG12 H 1 1.046 0.005 . . . . . A 4 VAL HG12 . 19580 1 29 . 1 1 4 4 VAL HG13 H 1 1.046 0.005 . . . . . A 4 VAL HG13 . 19580 1 30 . 1 1 4 4 VAL HG21 H 1 0.941 0.007 . . . . . A 4 VAL HG21 . 19580 1 31 . 1 1 4 4 VAL HG22 H 1 0.941 0.007 . . . . . A 4 VAL HG22 . 19580 1 32 . 1 1 4 4 VAL HG23 H 1 0.941 0.007 . . . . . A 4 VAL HG23 . 19580 1 33 . 1 1 5 5 ASN H H 1 7.976 0.003 . . . . . A 5 ASN H . 19580 1 34 . 1 1 5 5 ASN HA H 1 4.367 0.007 . . . . . A 5 ASN HA . 19580 1 35 . 1 1 5 5 ASN HB2 H 1 2.827 0.005 . . . . . A 5 ASN HB2 . 19580 1 36 . 1 1 5 5 ASN HB3 H 1 2.724 0.003 . . . . . A 5 ASN HB3 . 19580 1 37 . 1 1 5 5 ASN HD21 H 1 7.736 0.004 . . . . . A 5 ASN HD21 . 19580 1 38 . 1 1 5 5 ASN HD22 H 1 6.885 0.002 . . . . . A 5 ASN HD22 . 19580 1 39 . 1 1 6 6 GLU H H 1 7.987 0.003 . . . . . A 6 GLU H . 19580 1 40 . 1 1 6 6 GLU HA H 1 4.175 0.011 . . . . . A 6 GLU HA . 19580 1 41 . 1 1 6 6 GLU HB2 H 1 2.337 0.007 . . . . . A 6 GLU HB2 . 19580 1 42 . 1 1 6 6 GLU HB3 H 1 2.144 0.009 . . . . . A 6 GLU HB3 . 19580 1 43 . 1 1 6 6 GLU HG2 H 1 2.532 0.006 . . . . . A 6 GLU HG2 . 19580 1 44 . 1 1 6 6 GLU HG3 H 1 2.532 0.006 . . . . . A 6 GLU HG3 . 19580 1 45 . 1 1 7 7 ILE H H 1 8.101 0.002 . . . . . A 7 ILE H . 19580 1 46 . 1 1 7 7 ILE HA H 1 3.697 0.006 . . . . . A 7 ILE HA . 19580 1 47 . 1 1 7 7 ILE HB H 1 2.008 0.007 . . . . . A 7 ILE HB . 19580 1 48 . 1 1 7 7 ILE HG12 H 1 1.802 0.004 . . . . . A 7 ILE HG12 . 19580 1 49 . 1 1 7 7 ILE HG13 H 1 1.049 0.003 . . . . . A 7 ILE HG13 . 19580 1 50 . 1 1 7 7 ILE HG21 H 1 0.890 0.003 . . . . . A 7 ILE HG21 . 19580 1 51 . 1 1 7 7 ILE HG22 H 1 0.890 0.003 . . . . . A 7 ILE HG22 . 19580 1 52 . 1 1 7 7 ILE HG23 H 1 0.890 0.003 . . . . . A 7 ILE HG23 . 19580 1 53 . 1 1 7 7 ILE HD11 H 1 0.812 0.001 . . . . . A 7 ILE HD11 . 19580 1 54 . 1 1 7 7 ILE HD12 H 1 0.812 0.001 . . . . . A 7 ILE HD12 . 19580 1 55 . 1 1 7 7 ILE HD13 H 1 0.812 0.001 . . . . . A 7 ILE HD13 . 19580 1 56 . 1 1 8 8 LEU H H 1 8.289 0.003 . . . . . A 8 LEU H . 19580 1 57 . 1 1 8 8 LEU HA H 1 4.093 0.009 . . . . . A 8 LEU HA . 19580 1 58 . 1 1 8 8 LEU HB2 H 1 1.815 0.007 . . . . . A 8 LEU HB2 . 19580 1 59 . 1 1 8 8 LEU HB3 H 1 1.815 0.007 . . . . . A 8 LEU HB3 . 19580 1 60 . 1 1 8 8 LEU HG H 1 1.529 0.007 . . . . . A 8 LEU HG . 19580 1 61 . 1 1 8 8 LEU HD11 H 1 0.940 0.000 . . . . . A 8 LEU HD11 . 19580 1 62 . 1 1 8 8 LEU HD12 H 1 0.940 0.000 . . . . . A 8 LEU HD12 . 19580 1 63 . 1 1 8 8 LEU HD13 H 1 0.940 0.000 . . . . . A 8 LEU HD13 . 19580 1 64 . 1 1 8 8 LEU HD21 H 1 0.867 0.004 . . . . . A 8 LEU HD21 . 19580 1 65 . 1 1 8 8 LEU HD22 H 1 0.867 0.004 . . . . . A 8 LEU HD22 . 19580 1 66 . 1 1 8 8 LEU HD23 H 1 0.867 0.004 . . . . . A 8 LEU HD23 . 19580 1 67 . 1 1 9 9 ASN H H 1 7.891 0.003 . . . . . A 9 ASN H . 19580 1 68 . 1 1 9 9 ASN HA H 1 4.643 0.003 . . . . . A 9 ASN HA . 19580 1 69 . 1 1 9 9 ASN HB2 H 1 2.760 0.005 . . . . . A 9 ASN HB2 . 19580 1 70 . 1 1 9 9 ASN HB3 H 1 2.760 0.005 . . . . . A 9 ASN HB3 . 19580 1 71 . 1 1 9 9 ASN HD21 H 1 7.501 0.014 . . . . . A 9 ASN HD21 . 19580 1 72 . 1 1 9 9 ASN HD22 H 1 6.840 0.002 . . . . . A 9 ASN HD22 . 19580 1 73 . 1 1 10 10 HIS H H 1 7.885 0.002 . . . . . A 10 HIS H . 19580 1 74 . 1 1 10 10 HIS HA H 1 4.404 0.008 . . . . . A 10 HIS HA . 19580 1 75 . 1 1 10 10 HIS HB2 H 1 3.403 0.004 . . . . . A 10 HIS HB2 . 19580 1 76 . 1 1 10 10 HIS HB3 H 1 3.283 0.006 . . . . . A 10 HIS HB3 . 19580 1 77 . 1 1 10 10 HIS HD2 H 1 7.517 0.002 . . . . . A 10 HIS HD2 . 19580 1 78 . 1 1 10 10 HIS HE1 H 1 8.694 0.003 . . . . . A 10 HIS HE1 . 19580 1 79 . 1 1 11 11 NH2 HN1 H 1 7.463 0.001 . . . . . A 11 NH2 HN1 . 19580 1 80 . 1 1 11 11 NH2 HN2 H 1 7.092 0.001 . . . . . A 11 NH2 HN2 . 19580 1 stop_ save_