################################### # 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 17659 _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' . . . 17659 1 3 '2D 1H-1H NOESY' . . . 17659 1 5 '2D 1H-1H TOCSY' . . . 17659 1 6 '2D 1H-1H NOESY' . . . 17659 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 2.04758 0.02 . 1 . . . . 0 Ace H* . 17659 1 2 . 1 1 1 1 ACE H2 H 1 2.04758 0.02 . 1 . . . . 0 Ace H* . 17659 1 3 . 1 1 1 1 ACE H3 H 1 2.04758 0.02 . 1 . . . . 0 Ace H* . 17659 1 4 . 1 1 2 2 GLU H H 1 8.41174 0.02 . 1 . . . . 1 Glu H . 17659 1 5 . 1 1 2 2 GLU HA H 1 4.20588 0.02 . 1 . . . A 1 GLU HA . 17659 1 6 . 1 1 2 2 GLU HB2 H 1 1.96392 0.02 . 2 . . . A 1 GLU HB2 . 17659 1 7 . 1 1 2 2 GLU HB3 H 1 2.02435 0.02 . 2 . . . A 1 GLU HB3 . 17659 1 8 . 1 1 2 2 GLU HG2 H 1 2.35854 0.02 . 2 . . . A 1 GLU HG2 . 17659 1 9 . 1 1 2 2 GLU HG3 H 1 2.36109 0.02 . 2 . . . A 1 GLU HG3 . 17659 1 10 . 1 1 3 3 LYS H H 1 8.49678 0.02 . 1 . . . A 2 LYS H . 17659 1 11 . 1 1 3 3 LYS HA H 1 4.20322 0.02 . 1 . . . A 2 LYS HA . 17659 1 12 . 1 1 3 3 LYS HB2 H 1 1.74541 0.02 . 2 . . . A 2 LYS HB2 . 17659 1 13 . 1 1 3 3 LYS HB3 H 1 1.74541 0.02 . 2 . . . A 2 LYS HB3 . 17659 1 14 . 1 1 3 3 LYS HG2 H 1 1.38245 0.02 . 2 . . . A 2 LYS HG2 . 17659 1 15 . 1 1 3 3 LYS HG3 H 1 1.42941 0.02 . 2 . . . A 2 LYS HG3 . 17659 1 16 . 1 1 3 3 LYS HD2 H 1 1.66551 0.02 . 2 . . . A 2 LYS HD2 . 17659 1 17 . 1 1 3 3 LYS HD3 H 1 1.66723 0.02 . 2 . . . A 2 LYS HD3 . 17659 1 18 . 1 1 3 3 LYS HE2 H 1 2.98635 0.02 . 2 . . . A 2 LYS HE2 . 17659 1 19 . 1 1 3 3 LYS HE3 H 1 2.98635 0.02 . 2 . . . A 2 LYS HE3 . 17659 1 20 . 1 1 4 4 HIS H H 1 8.52249 0.02 . 1 . . . A 3 HIS H . 17659 1 21 . 1 1 4 4 HIS HA H 1 4.62389 0.02 . 1 . . . A 3 HIS HA . 17659 1 22 . 1 1 4 4 HIS HB2 H 1 3.24105 0.02 . 2 . . . A 3 HIS HB2 . 17659 1 23 . 1 1 4 4 HIS HB3 H 1 3.27955 0.02 . 2 . . . A 3 HIS HB3 . 17659 1 24 . 1 1 4 4 HIS HD2 H 1 7.29428 0.02 . 1 . . . A 3 HIS HD2 . 17659 1 25 . 1 1 4 4 HIS HE1 H 1 8.63545 0.02 . 1 . . . A 3 HIS HE1 . 17659 1 26 . 1 1 5 5 LYS H H 1 8.27190 0.02 . 1 . . . A 4 LYS H . 17659 1 27 . 1 1 5 5 LYS HA H 1 4.25504 0.02 . 1 . . . A 4 LYS HA . 17659 1 28 . 1 1 5 5 LYS HB2 H 1 1.82775 0.02 . 2 . . . A 4 LYS HB2 . 17659 1 29 . 1 1 5 5 LYS HB3 H 1 1.82885 0.02 . 2 . . . A 4 LYS HB3 . 17659 1 30 . 1 1 5 5 LYS HG2 H 1 1.40337 0.02 . 2 . . . A 4 LYS HG2 . 17659 1 31 . 1 1 5 5 LYS HG3 H 1 1.47944 0.02 . 2 . . . A 4 LYS HG3 . 17659 1 32 . 1 1 5 5 LYS HD2 H 1 1.69161 0.02 . 2 . . . A 4 LYS HD2 . 17659 1 33 . 1 1 5 5 LYS HD3 H 1 1.69229 0.02 . 2 . . . A 4 LYS HD3 . 17659 1 34 . 1 1 5 5 LYS HE2 H 1 2.99304 0.02 . 2 . . . A 4 LYS HE2 . 17659 1 35 . 1 1 5 5 LYS HE3 H 1 2.99304 0.02 . 2 . . . A 4 LYS HE3 . 17659 1 36 . 1 1 6 6 ILE H H 1 8.10704 0.02 . 1 . . . A 5 ILE H . 17659 1 37 . 1 1 6 6 ILE HA H 1 4.01917 0.02 . 1 . . . A 5 ILE HA . 17659 1 38 . 1 1 6 6 ILE HB H 1 1.87024 0.02 . 1 . . . A 5 ILE HB . 17659 1 39 . 1 1 6 6 ILE HG12 H 1 1.21314 0.02 . 2 . . . A 5 ILE HG12 . 17659 1 40 . 1 1 6 6 ILE HG13 H 1 1.56246 0.02 . 2 . . . A 5 ILE HG13 . 17659 1 41 . 1 1 6 6 ILE HG21 H 1 0.92123 0.02 . 1 . . . A 5 ILE HG21 . 17659 1 42 . 1 1 6 6 ILE HG22 H 1 0.92123 0.02 . 1 . . . A 5 ILE HG22 . 17659 1 43 . 1 1 6 6 ILE HG23 H 1 0.92123 0.02 . 1 . . . A 5 ILE HG23 . 17659 1 44 . 1 1 6 6 ILE HD11 H 1 0.86403 0.02 . 1 . . . A 5 ILE HD11 . 17659 1 45 . 1 1 6 6 ILE HD12 H 1 0.86403 0.02 . 1 . . . A 5 ILE HD12 . 17659 1 46 . 1 1 6 6 ILE HD13 H 1 0.86403 0.02 . 1 . . . A 5 ILE HD13 . 17659 1 47 . 1 1 7 7 LEU H H 1 8.03553 0.02 . 1 . . . A 6 LEU H . 17659 1 48 . 1 1 7 7 LEU HA H 1 4.11399 0.02 . 1 . . . A 6 LEU HA . 17659 1 49 . 1 1 7 7 LEU HB2 H 1 1.66278 0.02 . 2 . . . A 6 LEU HB2 . 17659 1 50 . 1 1 7 7 LEU HB3 H 1 1.66784 0.02 . 2 . . . A 6 LEU HB3 . 17659 1 51 . 1 1 7 7 LEU HG H 1 1.61513 0.02 . 1 . . . A 6 LEU HG . 17659 1 52 . 1 1 7 7 LEU HD11 H 1 0.89183 0.02 . 2 . . . A 6 LEU HD11 . 17659 1 53 . 1 1 7 7 LEU HD12 H 1 0.89183 0.02 . 2 . . . A 6 LEU HD12 . 17659 1 54 . 1 1 7 7 LEU HD13 H 1 0.89183 0.02 . 2 . . . A 6 LEU HD13 . 17659 1 55 . 1 1 7 7 LEU HD21 H 1 0.93533 0.02 . 2 . . . A 6 LEU HD21 . 17659 1 56 . 1 1 7 7 LEU HD22 H 1 0.93533 0.02 . 2 . . . A 6 LEU HD22 . 17659 1 57 . 1 1 7 7 LEU HD23 H 1 0.93533 0.02 . 2 . . . A 6 LEU HD23 . 17659 1 58 . 1 1 8 8 MK8 HB H 1 1.88511 0.02 . 2 . . . . 7 Mk8 HB . 17659 1 59 . 1 1 8 8 MK8 HB1 H 1 1.41428 0.02 . 1 . . . . 7 Mk8 HB1* . 17659 1 60 . 1 1 8 8 MK8 HB1A H 1 1.41428 0.02 . 1 . . . . 7 Mk8 HB1* . 17659 1 61 . 1 1 8 8 MK8 HB1B H 1 1.41428 0.02 . 1 . . . . 7 Mk8 HB1* . 17659 1 62 . 1 1 8 8 MK8 HBA H 1 1.97993 0.02 . 2 . . . . 7 Mk8 HBA . 17659 1 63 . 1 1 8 8 MK8 HD H 1 1.75794 0.02 . 2 . . . . 7 Mk8 HD . 17659 1 64 . 1 1 8 8 MK8 HDA H 1 1.96074 0.02 . 2 . . . . 7 Mk8 HDA . 17659 1 65 . 1 1 8 8 MK8 HE H 1 5.40081 0.02 . 1 . . . . 7 Mk8 HE . 17659 1 66 . 1 1 8 8 MK8 HG H 1 1.09053 0.02 . 2 . . . . 7 Mk8 HG . 17659 1 67 . 1 1 8 8 MK8 HGA H 1 1.67301 0.02 . 2 . . . . 7 Mk8 HGA . 17659 1 68 . 1 1 8 8 MK8 HN H 1 8.25184 0.02 . 1 . . . A 7 MK8 HN . 17659 1 69 . 1 1 9 9 ARG H H 1 8.09061 0.02 . 1 . . . . 8 Arg H . 17659 1 70 . 1 1 9 9 ARG HA H 1 3.93827 0.02 . 1 . . . A 8 ARG HA . 17659 1 71 . 1 1 9 9 ARG HB2 H 1 1.90789 0.02 . 2 . . . A 8 ARG HB2 . 17659 1 72 . 1 1 9 9 ARG HB3 H 1 1.93652 0.02 . 2 . . . A 8 ARG HB3 . 17659 1 73 . 1 1 9 9 ARG HG2 H 1 1.72467 0.02 . 2 . . . A 8 ARG HG2 . 17659 1 74 . 1 1 9 9 ARG HG3 H 1 1.75338 0.02 . 2 . . . A 8 ARG HG3 . 17659 1 75 . 1 1 9 9 ARG HD2 H 1 3.23118 0.02 . 2 . . . A 8 ARG HD2 . 17659 1 76 . 1 1 9 9 ARG HD3 H 1 3.23327 0.02 . 2 . . . A 8 ARG HD3 . 17659 1 77 . 1 1 9 9 ARG HE H 1 7.41348 0.02 . 1 . . . A 8 ARG HE . 17659 1 78 . 1 1 9 9 ARG HH11 H 1 6.78295 0.02 . 2 . . . A 8 ARG HH11 . 17659 1 79 . 1 1 9 9 ARG HH21 H 1 6.78295 0.02 . 2 . . . A 8 ARG HH21 . 17659 1 80 . 1 1 10 10 LEU H H 1 7.67202 0.02 . 1 . . . A 9 LEU H . 17659 1 81 . 1 1 10 10 LEU HA H 1 4.11495 0.02 . 1 . . . A 9 LEU HA . 17659 1 82 . 1 1 10 10 LEU HB2 H 1 1.59682 0.02 . 2 . . . A 9 LEU HB2 . 17659 1 83 . 1 1 10 10 LEU HB3 H 1 1.89647 0.02 . 2 . . . A 9 LEU HB3 . 17659 1 84 . 1 1 10 10 LEU HG H 1 1.73743 0.02 . 1 . . . A 9 LEU HG . 17659 1 85 . 1 1 10 10 LEU HD11 H 1 0.88526 0.02 . 2 . . . A 9 LEU HD11 . 17659 1 86 . 1 1 10 10 LEU HD12 H 1 0.88526 0.02 . 2 . . . A 9 LEU HD12 . 17659 1 87 . 1 1 10 10 LEU HD13 H 1 0.88526 0.02 . 2 . . . A 9 LEU HD13 . 17659 1 88 . 1 1 10 10 LEU HD21 H 1 0.93955 0.02 . 2 . . . A 9 LEU HD21 . 17659 1 89 . 1 1 10 10 LEU HD22 H 1 0.93955 0.02 . 2 . . . A 9 LEU HD22 . 17659 1 90 . 1 1 10 10 LEU HD23 H 1 0.93955 0.02 . 2 . . . A 9 LEU HD23 . 17659 1 91 . 1 1 11 11 LEU H H 1 7.50621 0.02 . 1 . . . A 10 LEU H . 17659 1 92 . 1 1 11 11 LEU HA H 1 4.11645 0.02 . 1 . . . A 10 LEU HA . 17659 1 93 . 1 1 11 11 LEU HB2 H 1 1.71122 0.02 . 2 . . . A 10 LEU HB2 . 17659 1 94 . 1 1 11 11 LEU HB3 H 1 1.70989 0.02 . 2 . . . A 10 LEU HB3 . 17659 1 95 . 1 1 11 11 LEU HG H 1 1.61841 0.02 . 1 . . . A 10 LEU HG . 17659 1 96 . 1 1 11 11 LEU HD11 H 1 0.83218 0.02 . 2 . . . A 10 LEU HD11 . 17659 1 97 . 1 1 11 11 LEU HD12 H 1 0.83218 0.02 . 2 . . . A 10 LEU HD12 . 17659 1 98 . 1 1 11 11 LEU HD13 H 1 0.83218 0.02 . 2 . . . A 10 LEU HD13 . 17659 1 99 . 1 1 11 11 LEU HD21 H 1 0.84937 0.02 . 2 . . . A 10 LEU HD21 . 17659 1 100 . 1 1 11 11 LEU HD22 H 1 0.84937 0.02 . 2 . . . A 10 LEU HD22 . 17659 1 101 . 1 1 11 11 LEU HD23 H 1 0.84937 0.02 . 2 . . . A 10 LEU HD23 . 17659 1 102 . 1 1 12 12 MK8 HB H 1 1.62760 0.02 . 2 . . . . 11 Mk8 HB . 17659 1 103 . 1 1 12 12 MK8 HB1 H 1 1.41637 0.02 . 1 . . . . 11 Mk8 HB1* . 17659 1 104 . 1 1 12 12 MK8 HB1A H 1 1.41637 0.02 . 1 . . . . 11 Mk8 HB1* . 17659 1 105 . 1 1 12 12 MK8 HB1B H 1 1.41637 0.02 . 1 . . . . 11 Mk8 HB1* . 17659 1 106 . 1 1 12 12 MK8 HBA H 1 1.90534 0.02 . 2 . . . . 11 Mk8 HBA . 17659 1 107 . 1 1 12 12 MK8 HD H 1 1.74010 0.02 . 2 . . . . 11 Mk8 HD . 17659 1 108 . 1 1 12 12 MK8 HDA H 1 2.01721 0.02 . 2 . . . . 11 Mk8 HDA . 17659 1 109 . 1 1 12 12 MK8 HE H 1 5.46907 0.02 . 1 . . . . 11 Mk8 HE . 17659 1 110 . 1 1 12 12 MK8 HG H 1 1.31252 0.02 . 2 . . . . 11 Mk8 HG . 17659 1 111 . 1 1 12 12 MK8 HGA H 1 1.51531 0.02 . 2 . . . . 11 Mk8 HGA . 17659 1 112 . 1 1 12 12 MK8 HN H 1 8.31891 0.02 . 1 . . . A 11 MK8 HN . 17659 1 113 . 1 1 13 13 ASP H H 1 8.13719 0.02 . 1 . . . . 12 Asp H . 17659 1 114 . 1 1 13 13 ASP HA H 1 4.60293 0.02 . 1 . . . A 12 ASP HA . 17659 1 115 . 1 1 13 13 ASP HB2 H 1 2.87750 0.02 . 2 . . . A 12 ASP HB2 . 17659 1 116 . 1 1 13 13 ASP HB3 H 1 2.87913 0.02 . 2 . . . A 12 ASP HB3 . 17659 1 117 . 1 1 14 14 SER H H 1 7.77377 0.02 . 1 . . . A 13 SER H . 17659 1 118 . 1 1 14 14 SER HA H 1 4.39217 0.02 . 1 . . . A 13 SER HA . 17659 1 119 . 1 1 14 14 SER HB2 H 1 4.03324 0.02 . 2 . . . A 13 SER HB2 . 17659 1 120 . 1 1 14 14 SER HB3 H 1 4.03366 0.02 . 2 . . . A 13 SER HB3 . 17659 1 121 . 1 1 15 15 NH2 HN1 H 1 7.32065 0.02 . 2 . . . A 14 NH2 HN1 . 17659 1 122 . 1 1 15 15 NH2 HN2 H 1 7.32128 0.02 . 2 . . . A 14 NH2 HN2 . 17659 1 stop_ save_