################################### # 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 17658 _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 2 '2D 1H-1H TOCSY' . . . 17658 1 3 '2D 1H-1H NOESY' . . . 17658 1 5 '2D 1H-1H TOCSY' . . . 17658 1 6 '2D 1H-1H NOESY' . . . 17658 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 2.02050 0.02 . 1 . . . . 0 Ace H* . 17658 1 2 . 1 1 1 1 ACE H2 H 1 2.02050 0.02 . 1 . . . . 0 Ace H* . 17658 1 3 . 1 1 1 1 ACE H3 H 1 2.02050 0.02 . 1 . . . . 0 Ace H* . 17658 1 4 . 1 1 2 2 HIS H H 1 8.57097 0.02 . 1 . . . A 1 HIS H . 17658 1 5 . 1 1 2 2 HIS HA H 1 4.49069 0.02 . 1 . . . A 1 HIS HA . 17658 1 6 . 1 1 2 2 HIS HB2 H 1 3.25206 0.02 . 2 . . . A 1 HIS HB2 . 17658 1 7 . 1 1 2 2 HIS HB3 H 1 3.27214 0.02 . 2 . . . A 1 HIS HB3 . 17658 1 8 . 1 1 2 2 HIS HD2 H 1 7.35658 0.02 . 1 . . . A 1 HIS HD2 . 17658 1 9 . 1 1 2 2 HIS HE1 H 1 8.67660 0.02 . 1 . . . A 1 HIS HE1 . 17658 1 10 . 1 1 3 3 MK8 HB H 1 1.81921 0.02 . 2 . . . . 2 Mk8 HB . 17658 1 11 . 1 1 3 3 MK8 HB1 H 1 1.42206 0.02 . 1 . . . . 2 Mk8 HB1* . 17658 1 12 . 1 1 3 3 MK8 HB1A H 1 1.42206 0.02 . 1 . . . . 2 Mk8 HB1* . 17658 1 13 . 1 1 3 3 MK8 HB1B H 1 1.42206 0.02 . 1 . . . . 2 Mk8 HB1* . 17658 1 14 . 1 1 3 3 MK8 HBA H 1 2.08352 0.02 . 2 . . . . 2 Mk8 HBA . 17658 1 15 . 1 1 3 3 MK8 HD H 1 1.65913 0.02 . 2 . . . . 2 Mk8 HD . 17658 1 16 . 1 1 3 3 MK8 HDA H 1 1.94809 0.02 . 2 . . . . 2 Mk8 HDA . 17658 1 17 . 1 1 3 3 MK8 HE H 1 5.36599 0.02 . 1 . . . . 2 Mk8 HE . 17658 1 18 . 1 1 3 3 MK8 HG H 1 1.19071 0.02 . 2 . . . . 2 Mk8 HG . 17658 1 19 . 1 1 3 3 MK8 HGA H 1 1.65662 0.02 . 2 . . . . 2 Mk8 HGA . 17658 1 20 . 1 1 3 3 MK8 HN H 1 8.52990 0.02 . 1 . . . A 2 MK8 HN . 17658 1 21 . 1 1 4 4 ILE H H 1 8.20311 0.02 . 1 . . . . 3 Ile H . 17658 1 22 . 1 1 4 4 ILE HA H 1 3.80371 0.02 . 1 . . . A 3 ILE HA . 17658 1 23 . 1 1 4 4 ILE HB H 1 1.98688 0.02 . 1 . . . A 3 ILE HB . 17658 1 24 . 1 1 4 4 ILE HG12 H 1 1.21941 0.02 . 2 . . . A 3 ILE HG12 . 17658 1 25 . 1 1 4 4 ILE HG13 H 1 1.59955 0.02 . 2 . . . A 3 ILE HG13 . 17658 1 26 . 1 1 4 4 ILE HG21 H 1 0.88584 0.02 . 1 . . . A 3 ILE HG21 . 17658 1 27 . 1 1 4 4 ILE HG22 H 1 0.88584 0.02 . 1 . . . A 3 ILE HG22 . 17658 1 28 . 1 1 4 4 ILE HG23 H 1 0.88584 0.02 . 1 . . . A 3 ILE HG23 . 17658 1 29 . 1 1 4 4 ILE HD11 H 1 0.88583 0.02 . 1 . . . A 3 ILE HD11 . 17658 1 30 . 1 1 4 4 ILE HD12 H 1 0.88583 0.02 . 1 . . . A 3 ILE HD12 . 17658 1 31 . 1 1 4 4 ILE HD13 H 1 0.88583 0.02 . 1 . . . A 3 ILE HD13 . 17658 1 32 . 1 1 5 5 LEU H H 1 7.50676 0.02 . 1 . . . A 4 LEU H . 17658 1 33 . 1 1 5 5 LEU HA H 1 3.99290 0.02 . 1 . . . A 4 LEU HA . 17658 1 34 . 1 1 5 5 LEU HB2 H 1 1.64668 0.02 . 2 . . . A 4 LEU HB2 . 17658 1 35 . 1 1 5 5 LEU HB3 H 1 1.77845 0.02 . 2 . . . A 4 LEU HB3 . 17658 1 36 . 1 1 5 5 LEU HG H 1 1.64668 0.02 . 1 . . . A 4 LEU HG . 17658 1 37 . 1 1 5 5 LEU HD11 H 1 0.81622 0.02 . 2 . . . A 4 LEU HD11 . 17658 1 38 . 1 1 5 5 LEU HD12 H 1 0.81622 0.02 . 2 . . . A 4 LEU HD12 . 17658 1 39 . 1 1 5 5 LEU HD13 H 1 0.81622 0.02 . 2 . . . A 4 LEU HD13 . 17658 1 40 . 1 1 5 5 LEU HD21 H 1 0.89223 0.02 . 2 . . . A 4 LEU HD21 . 17658 1 41 . 1 1 5 5 LEU HD22 H 1 0.89223 0.02 . 2 . . . A 4 LEU HD22 . 17658 1 42 . 1 1 5 5 LEU HD23 H 1 0.89223 0.02 . 2 . . . A 4 LEU HD23 . 17658 1 43 . 1 1 6 6 HIS H H 1 7.53351 0.02 . 1 . . . A 5 HIS H . 17658 1 44 . 1 1 6 6 HIS HA H 1 4.29877 0.02 . 1 . . . A 5 HIS HA . 17658 1 45 . 1 1 6 6 HIS HB2 H 1 3.28202 0.02 . 2 . . . A 5 HIS HB2 . 17658 1 46 . 1 1 6 6 HIS HB3 H 1 3.42394 0.02 . 2 . . . A 5 HIS HB3 . 17658 1 47 . 1 1 6 6 HIS HD2 H 1 7.30250 0.02 . 1 . . . A 5 HIS HD2 . 17658 1 48 . 1 1 6 6 HIS HE1 H 1 8.66997 0.02 . 1 . . . A 5 HIS HE1 . 17658 1 49 . 1 1 7 7 MK8 HB H 1 2.08383 0.02 . 2 . . . . 6 Mk8 HB . 17658 1 50 . 1 1 7 7 MK8 HB1 H 1 1.34892 0.02 . 1 . . . . 6 Mk8 HB1* . 17658 1 51 . 1 1 7 7 MK8 HB1A H 1 1.34892 0.02 . 1 . . . . 6 Mk8 HB1* . 17658 1 52 . 1 1 7 7 MK8 HB1B H 1 1.34892 0.02 . 1 . . . . 6 Mk8 HB1* . 17658 1 53 . 1 1 7 7 MK8 HD H 1 1.62482 0.02 . 2 . . . . 6 Mk8 HD . 17658 1 54 . 1 1 7 7 MK8 HDA H 1 2.08159 0.02 . 2 . . . . 6 Mk8 HDA . 17658 1 55 . 1 1 7 7 MK8 HE H 1 5.46645 0.02 . 1 . . . . 6 Mk8 HE . 17658 1 56 . 1 1 7 7 MK8 HN H 1 8.24615 0.02 . 1 . . . A 6 MK8 HN . 17658 1 57 . 1 1 8 8 LEU H H 1 8.04263 0.02 . 1 . . . . 7 Leu H . 17658 1 58 . 1 1 8 8 LEU HA H 1 4.00181 0.02 . 1 . . . A 7 LEU HA . 17658 1 59 . 1 1 8 8 LEU HB2 H 1 1.47993 0.02 . 2 . . . A 7 LEU HB2 . 17658 1 60 . 1 1 8 8 LEU HB3 H 1 1.83465 0.02 . 2 . . . A 7 LEU HB3 . 17658 1 61 . 1 1 8 8 LEU HG H 1 1.83145 0.02 . 1 . . . A 7 LEU HG . 17658 1 62 . 1 1 8 8 LEU HD11 H 1 0.80057 0.02 . 2 . . . A 7 LEU HD11 . 17658 1 63 . 1 1 8 8 LEU HD12 H 1 0.80057 0.02 . 2 . . . A 7 LEU HD12 . 17658 1 64 . 1 1 8 8 LEU HD13 H 1 0.80057 0.02 . 2 . . . A 7 LEU HD13 . 17658 1 65 . 1 1 8 8 LEU HD21 H 1 0.80727 0.02 . 2 . . . A 7 LEU HD21 . 17658 1 66 . 1 1 8 8 LEU HD22 H 1 0.80727 0.02 . 2 . . . A 7 LEU HD22 . 17658 1 67 . 1 1 8 8 LEU HD23 H 1 0.80727 0.02 . 2 . . . A 7 LEU HD23 . 17658 1 68 . 1 1 9 9 LEU H H 1 7.81141 0.02 . 1 . . . A 8 LEU H . 17658 1 69 . 1 1 9 9 LEU HA H 1 4.12073 0.02 . 1 . . . A 8 LEU HA . 17658 1 70 . 1 1 9 9 LEU HB2 H 1 1.58907 0.02 . 2 . . . A 8 LEU HB2 . 17658 1 71 . 1 1 9 9 LEU HB3 H 1 1.83556 0.02 . 2 . . . A 8 LEU HB3 . 17658 1 72 . 1 1 9 9 LEU HG H 1 1.77006 0.02 . 1 . . . A 8 LEU HG . 17658 1 73 . 1 1 9 9 LEU HD11 H 1 0.81756 0.02 . 2 . . . A 8 LEU HD11 . 17658 1 74 . 1 1 9 9 LEU HD12 H 1 0.81756 0.02 . 2 . . . A 8 LEU HD12 . 17658 1 75 . 1 1 9 9 LEU HD13 H 1 0.81756 0.02 . 2 . . . A 8 LEU HD13 . 17658 1 76 . 1 1 9 9 LEU HD21 H 1 0.83466 0.02 . 2 . . . A 8 LEU HD21 . 17658 1 77 . 1 1 9 9 LEU HD22 H 1 0.83466 0.02 . 2 . . . A 8 LEU HD22 . 17658 1 78 . 1 1 9 9 LEU HD23 H 1 0.83466 0.02 . 2 . . . A 8 LEU HD23 . 17658 1 79 . 1 1 10 10 GLN H H 1 7.88904 0.02 . 1 . . . A 9 GLN H . 17658 1 80 . 1 1 10 10 GLN HA H 1 4.19523 0.02 . 1 . . . A 9 GLN HA . 17658 1 81 . 1 1 10 10 GLN HB2 H 1 1.97840 0.02 . 2 . . . A 9 GLN HB2 . 17658 1 82 . 1 1 10 10 GLN HB3 H 1 2.12884 0.02 . 2 . . . A 9 GLN HB3 . 17658 1 83 . 1 1 10 10 GLN HG2 H 1 2.30736 0.02 . 2 . . . A 9 GLN HG2 . 17658 1 84 . 1 1 10 10 GLN HG3 H 1 2.30736 0.02 . 2 . . . A 9 GLN HG3 . 17658 1 85 . 1 1 10 10 GLN HE21 H 1 6.85870 0.02 . 2 . . . A 9 GLN HE21 . 17658 1 86 . 1 1 10 10 GLN HE22 H 1 7.46841 0.02 . 2 . . . A 9 GLN HE22 . 17658 1 87 . 1 1 11 11 ASP H H 1 8.25773 0.02 . 1 . . . A 10 ASP H . 17658 1 88 . 1 1 11 11 ASP HA H 1 4.70684 0.02 . 1 . . . A 10 ASP HA . 17658 1 89 . 1 1 11 11 ASP HB2 H 1 2.85290 0.02 . 2 . . . A 10 ASP HB2 . 17658 1 90 . 1 1 11 11 ASP HB3 H 1 2.91364 0.02 . 2 . . . A 10 ASP HB3 . 17658 1 91 . 1 1 12 12 SER H H 1 8.01880 0.02 . 1 . . . A 11 SER H . 17658 1 92 . 1 1 12 12 SER HA H 1 4.37946 0.02 . 1 . . . A 11 SER HA . 17658 1 93 . 1 1 12 12 SER HB2 H 1 3.89353 0.02 . 2 . . . A 11 SER HB2 . 17658 1 94 . 1 1 12 12 SER HB3 H 1 3.95398 0.02 . 2 . . . A 11 SER HB3 . 17658 1 95 . 1 1 13 13 NH2 HN1 H 1 7.23675 0.02 . 2 . . . A 12 NH2 HN1 . 17658 1 96 . 1 1 13 13 NH2 HN2 H 1 7.41265 0.02 . 2 . . . A 12 NH2 HN2 . 17658 1 stop_ save_