################################### # 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 16968 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $RLF_crosslinked_H2O_308 _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 5 '2D 1H-1H NOESY' . . . 16968 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 . 2 2 2 2 THR HB H 1 4.189 0.000 1 1 . . . . 26 T HB . 16968 1 2 . 2 2 3 3 PRO HA H 1 4.406 0.000 1 1 . . . . 27 P HA . 16968 1 3 . 2 2 3 3 PRO HB2 H 1 2.296 0.001 2 2 . . . . 27 P HB2 . 16968 1 4 . 2 2 3 3 PRO HB3 H 1 1.891 0.000 1 2 . . . . 27 P HB3 . 16968 1 5 . 2 2 3 3 PRO HD2 H 1 3.836 0.000 1 2 . . . . 27 P HD2 . 16968 1 6 . 2 2 3 3 PRO HD3 H 1 3.732 0.003 4 2 . . . . 27 P HD3 . 16968 1 7 . 2 2 4 4 GLU HA H 1 4.272 0.000 1 1 . . . . 28 E HA . 16968 1 8 . 2 2 4 4 GLU HB2 H 1 2.034 0.002 2 2 . . . . 28 E HB2 . 16968 1 9 . 2 2 4 4 GLU HB3 H 1 1.943 0.000 2 2 . . . . 28 E HB3 . 16968 1 10 . 2 2 5 5 MET HA H 1 4.409 0.000 1 1 . . . . 29 M HA . 16968 1 11 . 2 2 6 6 ARG HA H 1 4.015 0.002 5 1 . . . . 30 R HA . 16968 1 12 . 2 2 6 6 ARG HB2 H 1 1.557 0.002 5 2 . . . . 30 R HB2 . 16968 1 13 . 2 2 6 6 ARG HB3 H 1 1.470 0.000 1 2 . . . . 30 R HB3 . 16968 1 14 . 2 2 6 6 ARG HD2 H 1 3.091 0.000 1 2 . . . . 30 R HD2 . 16968 1 15 . 2 2 6 6 ARG HD3 H 1 3.050 0.000 1 2 . . . . 30 R HD3 . 16968 1 16 . 2 2 6 6 ARG HG2 H 1 1.362 0.000 1 2 . . . . 30 R HG2 . 16968 1 17 . 2 2 6 6 ARG HG3 H 1 1.269 0.003 3 2 . . . . 30 R HG3 . 16968 1 18 . 2 2 7 7 GLU HA H 1 4.502 0.000 1 1 . . . . 31 E HA . 16968 1 19 . 2 2 7 7 GLU HB2 H 1 1.876 0.000 1 2 . . . . 31 E HB2 . 16968 1 20 . 2 2 8 8 LYS HA H 1 4.582 0.001 9 1 . . . . 32 K HA . 16968 1 21 . 2 2 8 8 LYS HB2 H 1 1.943 0.000 1 2 . . . . 32 K HB2 . 16968 1 22 . 2 2 8 8 LYS HB3 H 1 1.724 0.000 1 2 . . . . 32 K HB3 . 16968 1 23 . 2 2 8 8 LYS HD2 H 1 1.603 0.000 1 2 . . . . 32 K HD2 . 16968 1 24 . 2 2 8 8 LYS HD3 H 1 1.576 0.000 1 2 . . . . 32 K HD3 . 16968 1 25 . 2 2 8 8 LYS HE2 H 1 2.833 0.000 1 2 . . . . 32 K HE2 . 16968 1 26 . 2 2 8 8 LYS HE3 H 1 2.833 0.000 1 2 . . . . 32 K HE3 . 16968 1 27 . 2 2 8 8 LYS HG2 H 1 1.411 0.002 3 2 . . . . 32 K HG2 . 16968 1 28 . 2 2 8 8 LYS HG3 H 1 0.988 0.003 4 2 . . . . 32 K HG3 . 16968 1 29 . 2 2 9 9 LEU HA H 1 4.497 0.002 6 1 . . . . 33 L HA . 16968 1 30 . 2 2 9 9 LEU HB2 H 1 1.807 0.003 3 2 . . . . 33 L HB2 . 16968 1 31 . 2 2 9 9 LEU HB3 H 1 0.933 0.000 1 2 . . . . 33 L HB3 . 16968 1 32 . 2 2 9 9 LEU HD21 H 1 0.694 0.002 9 2 . . . . 33 L HD21 . 16968 1 33 . 2 2 9 9 LEU HD22 H 1 0.694 0.002 9 2 . . . . 33 L HD21 . 16968 1 34 . 2 2 9 9 LEU HD23 H 1 0.694 0.002 9 2 . . . . 33 L HD21 . 16968 1 35 . 2 2 9 9 LEU HG H 1 1.575 0.000 1 1 . . . . 33 L HG . 16968 1 36 . 2 2 10 10 CYS HA H 1 4.937 0.002 6 1 . . . . 34 C HA . 16968 1 37 . 2 2 10 10 CYS HB2 H 1 3.248 0.000 1 2 . . . . 34 C HB2 . 16968 1 38 . 2 2 10 10 CYS HB3 H 1 2.987 0.000 1 2 . . . . 34 C HB3 . 16968 1 39 . 2 2 11 11 GLY HA2 H 1 3.991 0.000 1 2 . . . . 35 G HA2 . 16968 1 40 . 2 2 11 11 GLY HA3 H 1 3.757 0.000 1 2 . . . . 35 G HA3 . 16968 1 41 . 2 2 12 12 HIS HA H 1 4.384 0.002 3 1 . . . . 36 H HA . 16968 1 42 . 2 2 12 12 HIS HB2 H 1 3.137 0.000 1 2 . . . . 36 H HB2 . 16968 1 43 . 2 2 13 13 HIS HA H 1 4.255 0.001 4 1 . . . . 37 H HA . 16968 1 44 . 2 2 13 13 HIS HB2 H 1 3.419 0.002 3 2 . . . . 37 H HB2 . 16968 1 45 . 2 2 13 13 HIS HB3 H 1 3.181 0.002 3 2 . . . . 37 H HB3 . 16968 1 46 . 2 2 14 14 PHE HA H 1 4.097 0.005 7 1 . . . . 38 F HA . 16968 1 47 . 2 2 14 14 PHE HB2 H 1 3.075 0.004 2 2 . . . . 38 F HB2 . 16968 1 48 . 2 2 14 14 PHE HB3 H 1 2.925 0.003 3 2 . . . . 38 F HB3 . 16968 1 49 . 2 2 15 15 VAL HA H 1 3.128 0.001 2 1 . . . . 39 V HA . 16968 1 50 . 2 2 15 15 VAL HB H 1 1.978 0.000 1 1 . . . . 39 V HB . 16968 1 51 . 2 2 15 15 VAL HG11 H 1 1.008 0.000 1 2 . . . . 39 V HG11 . 16968 1 52 . 2 2 15 15 VAL HG12 H 1 1.008 0.000 1 2 . . . . 39 V HG11 . 16968 1 53 . 2 2 15 15 VAL HG13 H 1 1.008 0.000 1 2 . . . . 39 V HG11 . 16968 1 54 . 2 2 15 15 VAL HG21 H 1 0.834 0.000 1 2 . . . . 39 V HG21 . 16968 1 55 . 2 2 15 15 VAL HG22 H 1 0.834 0.000 1 2 . . . . 39 V HG21 . 16968 1 56 . 2 2 15 15 VAL HG23 H 1 0.834 0.000 1 2 . . . . 39 V HG21 . 16968 1 57 . 2 2 16 16 ARG HA H 1 3.779 0.000 1 1 . . . . 40 R HA . 16968 1 58 . 2 2 16 16 ARG HB3 H 1 1.672 0.000 1 2 . . . . 40 R HB3 . 16968 1 59 . 2 2 16 16 ARG HD2 H 1 3.128 0.000 1 2 . . . . 40 R HD2 . 16968 1 60 . 2 2 16 16 ARG HD3 H 1 3.129 0.000 1 2 . . . . 40 R HD3 . 16968 1 61 . 2 2 17 17 ALA HA H 1 4.010 0.001 6 1 . . . . 41 A HA . 16968 1 62 . 2 2 17 17 ALA HB1 H 1 1.392 0.002 9 1 . . . . 41 A HB1 . 16968 1 63 . 2 2 17 17 ALA HB2 H 1 1.392 0.002 9 1 . . . . 41 A HB1 . 16968 1 64 . 2 2 17 17 ALA HB3 H 1 1.392 0.002 9 1 . . . . 41 A HB1 . 16968 1 65 . 2 2 18 18 LEU HA H 1 3.743 0.002 9 1 . . . . 42 L HA . 16968 1 66 . 2 2 18 18 LEU HB2 H 1 1.250 0.002 2 2 . . . . 42 L HB2 . 16968 1 67 . 2 2 18 18 LEU HB3 H 1 1.074 0.005 3 2 . . . . 42 L HB3 . 16968 1 68 . 2 2 18 18 LEU HD11 H 1 0.646 0.002 7 2 . . . . 42 L HD11 . 16968 1 69 . 2 2 18 18 LEU HD12 H 1 0.646 0.002 7 2 . . . . 42 L HD11 . 16968 1 70 . 2 2 18 18 LEU HD13 H 1 0.646 0.002 7 2 . . . . 42 L HD11 . 16968 1 71 . 2 2 18 18 LEU HD21 H 1 0.537 0.001 7 2 . . . . 42 L HD21 . 16968 1 72 . 2 2 18 18 LEU HD22 H 1 0.537 0.001 7 2 . . . . 42 L HD21 . 16968 1 73 . 2 2 18 18 LEU HD23 H 1 0.537 0.001 7 2 . . . . 42 L HD21 . 16968 1 74 . 2 2 18 18 LEU HG H 1 1.178 0.002 3 1 . . . . 42 L HG . 16968 1 75 . 2 2 19 19 VAL HA H 1 3.352 0.000 1 1 . . . . 43 V HA . 16968 1 76 . 2 2 19 19 VAL HB H 1 1.941 0.001 2 1 . . . . 43 V HB . 16968 1 77 . 2 2 19 19 VAL HG11 H 1 0.786 0.000 1 2 . . . . 43 V HG11 . 16968 1 78 . 2 2 19 19 VAL HG12 H 1 0.786 0.000 1 2 . . . . 43 V HG11 . 16968 1 79 . 2 2 19 19 VAL HG13 H 1 0.786 0.000 1 2 . . . . 43 V HG11 . 16968 1 80 . 2 2 19 19 VAL HG21 H 1 0.757 0.000 1 2 . . . . 43 V HG21 . 16968 1 81 . 2 2 19 19 VAL HG22 H 1 0.757 0.000 1 2 . . . . 43 V HG21 . 16968 1 82 . 2 2 19 19 VAL HG23 H 1 0.757 0.000 1 2 . . . . 43 V HG21 . 16968 1 83 . 2 2 20 20 ARG HA H 1 3.982 0.001 2 1 . . . . 44 R HA . 16968 1 84 . 2 2 20 20 ARG HB2 H 1 1.982 0.000 1 2 . . . . 44 R HB2 . 16968 1 85 . 2 2 20 20 ARG HB3 H 1 1.859 0.000 1 2 . . . . 44 R HB3 . 16968 1 86 . 2 2 20 20 ARG HD2 H 1 3.230 0.000 1 2 . . . . 44 R HD2 . 16968 1 87 . 2 2 20 20 ARG HD3 H 1 3.137 0.000 1 2 . . . . 44 R HD3 . 16968 1 88 . 2 2 21 21 VAL HA H 1 3.855 0.000 1 1 . . . . 45 V HA . 16968 1 89 . 2 2 21 21 VAL HB H 1 2.023 0.000 1 1 . . . . 45 V HB . 16968 1 90 . 2 2 21 21 VAL HG11 H 1 1.052 0.001 2 2 . . . . 45 V HG11 . 16968 1 91 . 2 2 21 21 VAL HG12 H 1 1.052 0.001 2 2 . . . . 45 V HG11 . 16968 1 92 . 2 2 21 21 VAL HG13 H 1 1.052 0.001 2 2 . . . . 45 V HG11 . 16968 1 93 . 2 2 21 21 VAL HG21 H 1 0.915 0.002 2 2 . . . . 45 V HG21 . 16968 1 94 . 2 2 21 21 VAL HG22 H 1 0.915 0.002 2 2 . . . . 45 V HG21 . 16968 1 95 . 2 2 21 21 VAL HG23 H 1 0.915 0.002 2 2 . . . . 45 V HG21 . 16968 1 96 . 2 2 23 23 GLY HA2 H 1 4.053 0.000 1 2 . . . . 47 G HA2 . 16968 1 97 . 2 2 23 23 GLY HA3 H 1 3.909 0.000 1 2 . . . . 47 G HA3 . 16968 1 98 . 2 2 24 24 GLY HA2 H 1 4.167 0.003 6 2 . . . . 48 G HA2 . 16968 1 99 . 2 2 24 24 GLY HA3 H 1 4.005 0.005 5 2 . . . . 48 G HA3 . 16968 1 100 . 2 2 25 25 PRO HA H 1 4.313 0.001 5 1 . . . . 49 P HA . 16968 1 101 . 2 2 25 25 PRO HB2 H 1 2.121 0.000 1 2 . . . . 49 P HB2 . 16968 1 102 . 2 2 25 25 PRO HB3 H 1 1.747 0.000 1 2 . . . . 49 P HB3 . 16968 1 103 . 2 2 25 25 PRO HD2 H 1 3.629 0.002 6 2 . . . . 49 P HD2 . 16968 1 104 . 2 2 25 25 PRO HD3 H 1 3.548 0.001 5 2 . . . . 49 P HD3 . 16968 1 105 . 2 2 25 25 PRO HG2 H 1 1.909 0.000 1 2 . . . . 49 P HG2 . 16968 1 106 . 2 2 26 26 LYS HA H 1 3.993 0.000 1 1 . . . . 50 K HA . 16968 1 107 . 2 2 26 26 LYS HB3 H 1 1.370 0.000 1 2 . . . . 50 K HB3 . 16968 1 108 . 2 2 26 26 LYS HE3 H 1 2.935 0.000 1 2 . . . . 50 K HE3 . 16968 1 109 . 2 2 27 27 TRP HB2 H 1 3.346 0.000 1 2 . . . . 51 W HB2 . 16968 1 110 . 2 2 27 27 TRP HB3 H 1 3.085 0.000 1 2 . . . . 51 W HB3 . 16968 1 111 . 1 1 1 1 ALA HA H 1 4.029 0.000 1 1 . . . . 106 A HA . 16968 1 112 . 1 1 1 1 ALA HB1 H 1 1.482 0.000 1 1 . . . . 106 A HB1 . 16968 1 113 . 1 1 1 1 ALA HB2 H 1 1.482 0.000 1 1 . . . . 106 A HB1 . 16968 1 114 . 1 1 1 1 ALA HB3 H 1 1.482 0.000 1 1 . . . . 106 A HB1 . 16968 1 115 . 1 1 2 2 ALA HA H 1 4.221 0.000 1 1 . . . . 107 A HA . 16968 1 116 . 1 1 2 2 ALA HB1 H 1 1.317 0.000 1 1 . . . . 107 A HB1 . 16968 1 117 . 1 1 2 2 ALA HB2 H 1 1.317 0.000 1 1 . . . . 107 A HB1 . 16968 1 118 . 1 1 2 2 ALA HB3 H 1 1.317 0.000 1 1 . . . . 107 A HB1 . 16968 1 119 . 1 1 3 3 ALA HA H 1 4.248 0.000 1 1 . . . . 108 A HA . 16968 1 120 . 1 1 3 3 ALA HB1 H 1 1.281 0.000 1 1 . . . . 108 A HB1 . 16968 1 121 . 1 1 3 3 ALA HB2 H 1 1.281 0.000 1 1 . . . . 108 A HB1 . 16968 1 122 . 1 1 3 3 ALA HB3 H 1 1.281 0.000 1 1 . . . . 108 A HB1 . 16968 1 123 . 1 1 4 4 THR HA H 1 4.224 0.001 2 1 . . . . 109 T HA . 16968 1 124 . 1 1 4 4 THR HB H 1 4.116 0.001 2 1 . . . . 109 T HB . 16968 1 125 . 1 1 4 4 THR HG21 H 1 1.156 0.000 2 1 . . . . 109 T HG21 . 16968 1 126 . 1 1 4 4 THR HG22 H 1 1.156 0.000 2 1 . . . . 109 T HG21 . 16968 1 127 . 1 1 4 4 THR HG23 H 1 1.156 0.000 2 1 . . . . 109 T HG21 . 16968 1 128 . 1 1 5 5 ASN HA H 1 4.921 0.003 4 1 . . . . 110 N HA . 16968 1 129 . 1 1 5 5 ASN HB2 H 1 2.930 0.000 1 2 . . . . 110 N HB2 . 16968 1 130 . 1 1 6 6 PRO HA H 1 4.110 0.002 7 1 . . . . 111 P HA . 16968 1 131 . 1 1 6 6 PRO HB2 H 1 2.356 0.003 3 2 . . . . 111 P HB2 . 16968 1 132 . 1 1 6 6 PRO HB3 H 1 1.914 0.002 2 2 . . . . 111 P HB3 . 16968 1 133 . 1 1 6 6 PRO HD2 H 1 3.830 0.000 1 2 . . . . 111 P HD2 . 16968 1 134 . 1 1 6 6 PRO HD3 H 1 3.761 0.000 1 2 . . . . 111 P HD3 . 16968 1 135 . 1 1 6 6 PRO HG2 H 1 2.018 0.004 2 2 . . . . 111 P HG2 . 16968 1 136 . 1 1 7 7 ALA HB1 H 1 1.045 0.000 1 1 . . . . 112 A HB1 . 16968 1 137 . 1 1 7 7 ALA HB2 H 1 1.045 0.000 1 1 . . . . 112 A HB1 . 16968 1 138 . 1 1 7 7 ALA HB3 H 1 1.045 0.000 1 1 . . . . 112 A HB1 . 16968 1 139 . 1 1 8 8 ARG HA H 1 3.889 0.002 2 1 . . . . 113 R HA . 16968 1 140 . 1 1 8 8 ARG HB2 H 1 1.767 0.000 1 2 . . . . 113 R HB2 . 16968 1 141 . 1 1 8 8 ARG HB3 H 1 1.688 0.000 1 2 . . . . 113 R HB3 . 16968 1 142 . 1 1 8 8 ARG HG2 H 1 1.551 0.000 1 2 . . . . 113 R HG2 . 16968 1 143 . 1 1 8 8 ARG HG3 H 1 1.466 0.000 1 2 . . . . 113 R HG3 . 16968 1 144 . 1 1 9 9 TYR HA H 1 4.191 0.000 1 1 . . . . 114 Y HA . 16968 1 145 . 1 1 9 9 TYR HB2 H 1 3.057 0.000 1 2 . . . . 114 Y HB2 . 16968 1 146 . 1 1 9 9 TYR HB3 H 1 2.969 0.000 1 2 . . . . 114 Y HB3 . 16968 1 147 . 1 1 11 11 CYS HA H 1 4.397 0.000 4 1 . . . . 116 C HA . 16968 1 148 . 1 1 11 11 CYS HB2 H 1 3.548 0.001 3 2 . . . . 116 C HB2 . 16968 1 149 . 1 1 11 11 CYS HB3 H 1 2.753 0.001 3 2 . . . . 116 C HB3 . 16968 1 150 . 1 1 12 12 LEU HA H 1 4.145 0.001 2 1 . . . . 117 L HA . 16968 1 151 . 1 1 12 12 LEU HG H 1 1.630 0.000 1 1 . . . . 117 L HG . 16968 1 152 . 1 1 13 13 SER HA H 1 4.466 0.001 3 1 . . . . 118 S HA . 16968 1 153 . 1 1 13 13 SER HB2 H 1 3.495 0.000 2 2 . . . . 118 S HB2 . 16968 1 154 . 1 1 13 13 SER HB3 H 1 3.079 0.002 2 2 . . . . 118 S HB3 . 16968 1 155 . 1 1 14 14 GLY HA2 H 1 4.218 0.002 5 2 . . . . 119 G HA2 . 16968 1 156 . 1 1 14 14 GLY HA3 H 1 3.890 0.002 5 2 . . . . 119 G HA3 . 16968 1 157 . 1 1 15 15 CYS HA H 1 5.200 0.002 10 1 . . . . 120 C HA . 16968 1 158 . 1 1 15 15 CYS HB2 H 1 3.710 0.001 2 2 . . . . 120 C HB2 . 16968 1 159 . 1 1 15 15 CYS HB3 H 1 2.595 0.000 1 2 . . . . 120 C HB3 . 16968 1 160 . 1 1 16 16 THR HA H 1 4.878 0.001 5 1 . . . . 121 T HA . 16968 1 161 . 1 1 16 16 THR HB H 1 4.762 0.001 5 1 . . . . 121 T HB . 16968 1 162 . 1 1 16 16 THR HG21 H 1 1.154 0.001 11 1 . . . . 121 T HG21 . 16968 1 163 . 1 1 16 16 THR HG22 H 1 1.154 0.001 11 1 . . . . 121 T HG21 . 16968 1 164 . 1 1 16 16 THR HG23 H 1 1.154 0.001 11 1 . . . . 121 T HG21 . 16968 1 165 . 1 1 17 17 GLN HA H 1 3.954 0.004 7 1 . . . . 122 Q HA . 16968 1 166 . 1 1 17 17 GLN HB2 H 1 2.178 0.003 4 2 . . . . 122 Q HB2 . 16968 1 167 . 1 1 17 17 GLN HG2 H 1 2.412 0.006 4 2 . . . . 122 Q HG2 . 16968 1 168 . 1 1 17 17 GLN HG3 H 1 2.344 0.003 3 2 . . . . 122 Q HG3 . 16968 1 169 . 1 1 18 18 GLN HA H 1 3.963 0.001 2 1 . . . . 123 Q HA . 16968 1 170 . 1 1 19 19 ASP HA H 1 4.354 0.001 2 1 . . . . 124 D HA . 16968 1 171 . 1 1 19 19 ASP HB2 H 1 3.212 0.004 3 2 . . . . 124 D HB2 . 16968 1 172 . 1 1 19 19 ASP HB3 H 1 2.840 0.000 2 2 . . . . 124 D HB3 . 16968 1 173 . 1 1 20 20 LEU HA H 1 3.970 0.001 2 1 . . . . 125 L HA . 16968 1 174 . 1 1 20 20 LEU HB2 H 1 2.043 0.002 4 2 . . . . 125 L HB2 . 16968 1 175 . 1 1 20 20 LEU HB3 H 1 1.239 0.001 4 2 . . . . 125 L HB3 . 16968 1 176 . 1 1 20 20 LEU HD11 H 1 0.795 0.001 6 2 . . . . 125 L HD11 . 16968 1 177 . 1 1 20 20 LEU HD12 H 1 0.795 0.001 6 2 . . . . 125 L HD11 . 16968 1 178 . 1 1 20 20 LEU HD13 H 1 0.795 0.001 6 2 . . . . 125 L HD11 . 16968 1 179 . 1 1 20 20 LEU HD21 H 1 0.736 0.002 11 2 . . . . 125 L HD21 . 16968 1 180 . 1 1 20 20 LEU HD22 H 1 0.736 0.002 11 2 . . . . 125 L HD21 . 16968 1 181 . 1 1 20 20 LEU HD23 H 1 0.736 0.002 11 2 . . . . 125 L HD21 . 16968 1 182 . 1 1 20 20 LEU HG H 1 1.875 0.001 3 1 . . . . 125 L HG . 16968 1 183 . 1 1 21 21 LEU HA H 1 4.256 0.000 1 1 . . . . 126 L HA . 16968 1 184 . 1 1 21 21 LEU HB2 H 1 1.775 0.000 1 2 . . . . 126 L HB2 . 16968 1 185 . 1 1 21 21 LEU HB3 H 1 1.555 0.000 1 2 . . . . 126 L HB3 . 16968 1 186 . 1 1 22 22 THR HA H 1 4.155 0.000 1 1 . . . . 127 T HA . 16968 1 187 . 1 1 22 22 THR HB H 1 4.374 0.000 1 1 . . . . 127 T HB . 16968 1 188 . 1 1 22 22 THR HG21 H 1 1.401 0.000 1 1 . . . . 127 T HG21 . 16968 1 189 . 1 1 22 22 THR HG22 H 1 1.401 0.000 1 1 . . . . 127 T HG21 . 16968 1 190 . 1 1 22 22 THR HG23 H 1 1.401 0.000 1 1 . . . . 127 T HG21 . 16968 1 191 . 1 1 23 23 LEU HA H 1 4.470 0.000 2 1 . . . . 128 L HA . 16968 1 192 . 1 1 23 23 LEU HB2 H 1 2.147 0.002 6 2 . . . . 128 L HB2 . 16968 1 193 . 1 1 23 23 LEU HB3 H 1 1.687 0.001 2 2 . . . . 128 L HB3 . 16968 1 194 . 1 1 23 23 LEU HD11 H 1 1.076 0.001 5 2 . . . . 128 L HD11 . 16968 1 195 . 1 1 23 23 LEU HD12 H 1 1.076 0.001 5 2 . . . . 128 L HD11 . 16968 1 196 . 1 1 23 23 LEU HD13 H 1 1.076 0.001 5 2 . . . . 128 L HD11 . 16968 1 197 . 1 1 23 23 LEU HD21 H 1 0.890 0.002 3 2 . . . . 128 L HD21 . 16968 1 198 . 1 1 23 23 LEU HD22 H 1 0.890 0.002 3 2 . . . . 128 L HD21 . 16968 1 199 . 1 1 23 23 LEU HD23 H 1 0.890 0.002 3 2 . . . . 128 L HD21 . 16968 1 200 . 1 1 23 23 LEU HG H 1 1.984 0.000 1 1 . . . . 128 L HG . 16968 1 201 . 1 1 24 24 CYS HA H 1 4.769 0.003 4 1 . . . . 129 C HA . 16968 1 202 . 1 1 24 24 CYS HB2 H 1 3.127 0.000 2 2 . . . . 129 C HB2 . 16968 1 203 . 1 1 24 24 CYS HB3 H 1 2.811 0.000 2 2 . . . . 129 C HB3 . 16968 1 204 . 1 1 25 25 PRO HD2 H 1 3.760 0.003 2 2 . . . . 130 P HD2 . 16968 1 205 . 1 1 25 25 PRO HD3 H 1 3.434 0.000 2 2 . . . . 130 P HD3 . 16968 1 206 . 1 1 26 26 TYR HB2 H 1 3.076 0.000 1 2 . . . . 131 Y HB2 . 16968 1 207 . 1 1 26 26 TYR HB3 H 1 2.954 0.000 1 2 . . . . 131 Y HB3 . 16968 1 208 . 1 1 27 27 GLY HA2 H 1 3.814 0.000 1 2 . . . . 132 G HA2 . 16968 1 209 . 1 1 27 27 GLY HA3 H 1 3.616 0.000 1 2 . . . . 132 G HA3 . 16968 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 16968 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $RLF_crosslinked_H2O_308 _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 7 '2D 1H-1H NOESY' . . . 16968 2 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 . 2 2 2 2 THR H H 1 8.558 0.000 1 1 . . . . 26 T H . 16968 2 2 . 2 2 2 2 THR HB H 1 4.172 0.000 1 1 . . . . 26 T HB . 16968 2 3 . 2 2 3 3 PRO HA H 1 4.387 0.000 1 1 . . . . 27 P HA . 16968 2 4 . 2 2 3 3 PRO HB2 H 1 2.296 0.000 0 2 . . . . 27 P HB2 . 16968 2 5 . 2 2 3 3 PRO HB3 H 1 1.891 0.000 0 2 . . . . 27 P HB3 . 16968 2 6 . 2 2 3 3 PRO HD2 H 1 3.818 0.000 1 2 . . . . 27 P HD2 . 16968 2 7 . 2 2 3 3 PRO HD3 H 1 3.711 0.000 1 2 . . . . 27 P HD3 . 16968 2 8 . 2 2 4 4 GLU H H 1 8.397 0.001 8 1 . . . . 28 E H . 16968 2 9 . 2 2 4 4 GLU HA H 1 4.261 0.001 2 1 . . . . 28 E HA . 16968 2 10 . 2 2 4 4 GLU HB2 H 1 2.019 0.000 1 2 . . . . 28 E HB2 . 16968 2 11 . 2 2 4 4 GLU HB3 H 1 1.919 0.000 1 2 . . . . 28 E HB3 . 16968 2 12 . 2 2 4 4 GLU HG2 H 1 2.295 0.000 1 2 . . . . 28 E HG2 . 16968 2 13 . 2 2 4 4 GLU HG3 H 1 2.272 0.000 1 2 . . . . 28 E HG3 . 16968 2 14 . 2 2 5 5 MET H H 1 8.325 0.001 8 1 . . . . 29 M H . 16968 2 15 . 2 2 5 5 MET HA H 1 4.398 0.003 2 1 . . . . 29 M HA . 16968 2 16 . 2 2 5 5 MET HB2 H 1 2.009 0.000 1 2 . . . . 29 M HB2 . 16968 2 17 . 2 2 5 5 MET HB3 H 1 1.988 0.003 2 2 . . . . 29 M HB3 . 16968 2 18 . 2 2 5 5 MET HG2 H 1 2.538 0.001 2 2 . . . . 29 M HG2 . 16968 2 19 . 2 2 5 5 MET HG3 H 1 2.487 0.003 2 2 . . . . 29 M HG3 . 16968 2 20 . 2 2 6 6 ARG H H 1 8.382 0.001 13 1 . . . . 30 R H . 16968 2 21 . 2 2 6 6 ARG HA H 1 3.992 0.000 2 1 . . . . 30 R HA . 16968 2 22 . 2 2 6 6 ARG HB2 H 1 1.539 0.000 2 2 . . . . 30 R HB2 . 16968 2 23 . 2 2 6 6 ARG HB3 H 1 1.450 0.001 3 2 . . . . 30 R HB3 . 16968 2 24 . 2 2 6 6 ARG HD2 H 1 3.091 0.000 0 2 . . . . 30 R HD2 . 16968 2 25 . 2 2 6 6 ARG HD3 H 1 3.050 0.000 0 2 . . . . 30 R HD3 . 16968 2 26 . 2 2 6 6 ARG HE H 1 7.075 0.000 4 1 . . . . 30 R HE . 16968 2 27 . 2 2 6 6 ARG HG2 H 1 1.347 0.004 3 2 . . . . 30 R HG2 . 16968 2 28 . 2 2 6 6 ARG HG3 H 1 1.253 0.002 2 2 . . . . 30 R HG3 . 16968 2 29 . 2 2 7 7 GLU H H 1 7.982 0.005 4 1 . . . . 31 E H . 16968 2 30 . 2 2 7 7 GLU HA H 1 4.484 0.001 2 1 . . . . 31 E HA . 16968 2 31 . 2 2 7 7 GLU HB2 H 1 1.861 0.004 2 2 . . . . 31 E HB2 . 16968 2 32 . 2 2 7 7 GLU HB3 H 1 1.813 0.001 3 2 . . . . 31 E HB3 . 16968 2 33 . 2 2 7 7 GLU HG2 H 1 2.193 0.000 1 2 . . . . 31 E HG2 . 16968 2 34 . 2 2 7 7 GLU HG3 H 1 2.094 0.000 1 2 . . . . 31 E HG3 . 16968 2 35 . 2 2 8 8 LYS H H 1 8.663 0.002 13 1 . . . . 32 K H . 16968 2 36 . 2 2 8 8 LYS HA H 1 4.555 0.000 2 1 . . . . 32 K HA . 16968 2 37 . 2 2 8 8 LYS HB2 H 1 1.923 0.000 1 2 . . . . 32 K HB2 . 16968 2 38 . 2 2 8 8 LYS HB3 H 1 1.707 0.000 1 2 . . . . 32 K HB3 . 16968 2 39 . 2 2 8 8 LYS HD2 H 1 1.573 0.000 1 2 . . . . 32 K HD2 . 16968 2 40 . 2 2 8 8 LYS HD3 H 1 1.553 0.000 1 2 . . . . 32 K HD3 . 16968 2 41 . 2 2 8 8 LYS HE2 H 1 2.833 0.000 0 2 . . . . 32 K HE2 . 16968 2 42 . 2 2 8 8 LYS HE3 H 1 2.833 0.000 0 2 . . . . 32 K HE3 . 16968 2 43 . 2 2 8 8 LYS HG2 H 1 1.397 0.000 1 2 . . . . 32 K HG2 . 16968 2 44 . 2 2 8 8 LYS HG3 H 1 0.970 0.000 1 2 . . . . 32 K HG3 . 16968 2 45 . 2 2 9 9 LEU H H 1 7.904 0.002 4 1 . . . . 33 L H . 16968 2 46 . 2 2 9 9 LEU HA H 1 4.474 0.002 3 1 . . . . 33 L HA . 16968 2 47 . 2 2 9 9 LEU HB2 H 1 1.790 0.003 6 2 . . . . 33 L HB2 . 16968 2 48 . 2 2 9 9 LEU HB3 H 1 0.933 0.000 0 2 . . . . 33 L HB3 . 16968 2 49 . 2 2 9 9 LEU HD11 H 1 0.909 0.002 4 2 . . . . 33 L HD11 . 16968 2 50 . 2 2 9 9 LEU HD12 H 1 0.909 0.002 4 2 . . . . 33 L HD11 . 16968 2 51 . 2 2 9 9 LEU HD13 H 1 0.909 0.002 4 2 . . . . 33 L HD11 . 16968 2 52 . 2 2 9 9 LEU HD21 H 1 0.659 0.002 8 2 . . . . 33 L HD21 . 16968 2 53 . 2 2 9 9 LEU HD22 H 1 0.659 0.002 8 2 . . . . 33 L HD21 . 16968 2 54 . 2 2 9 9 LEU HD23 H 1 0.659 0.002 8 2 . . . . 33 L HD21 . 16968 2 55 . 2 2 9 9 LEU HG H 1 1.551 0.000 3 1 . . . . 33 L HG . 16968 2 56 . 2 2 10 10 CYS H H 1 8.596 0.001 10 1 . . . . 34 C H . 16968 2 57 . 2 2 10 10 CYS HA H 1 4.921 0.002 2 1 . . . . 34 C HA . 16968 2 58 . 2 2 10 10 CYS HB2 H 1 3.238 0.000 1 2 . . . . 34 C HB2 . 16968 2 59 . 2 2 10 10 CYS HB3 H 1 2.968 0.001 2 2 . . . . 34 C HB3 . 16968 2 60 . 2 2 11 11 GLY H H 1 9.018 0.000 5 1 . . . . 35 G H . 16968 2 61 . 2 2 11 11 GLY HA2 H 1 3.972 0.000 1 2 . . . . 35 G HA2 . 16968 2 62 . 2 2 11 11 GLY HA3 H 1 3.769 0.000 1 2 . . . . 35 G HA3 . 16968 2 63 . 2 2 12 12 HIS H H 1 7.822 0.000 1 1 . . . . 36 H H . 16968 2 64 . 2 2 12 12 HIS HA H 1 4.384 0.003 3 1 . . . . 36 H HA . 16968 2 65 . 2 2 12 12 HIS HB2 H 1 3.151 0.000 1 2 . . . . 36 H HB2 . 16968 2 66 . 2 2 12 12 HIS HB3 H 1 3.109 0.000 1 2 . . . . 36 H HB3 . 16968 2 67 . 2 2 12 12 HIS HD2 H 1 6.998 0.001 2 1 . . . . 36 H HD2 . 16968 2 68 . 2 2 12 12 HIS HE1 H 1 8.111 0.001 2 1 . . . . 36 H HE1 . 16968 2 69 . 2 2 13 13 HIS H H 1 7.927 0.002 8 1 . . . . 37 H H . 16968 2 70 . 2 2 13 13 HIS HA H 1 4.259 0.002 6 1 . . . . 37 H HA . 16968 2 71 . 2 2 13 13 HIS HB2 H 1 3.436 0.001 4 2 . . . . 37 H HB2 . 16968 2 72 . 2 2 13 13 HIS HB3 H 1 3.201 0.001 3 2 . . . . 37 H HB3 . 16968 2 73 . 2 2 13 13 HIS HD2 H 1 7.220 0.003 9 1 . . . . 37 H HD2 . 16968 2 74 . 2 2 13 13 HIS HE1 H 1 8.227 0.000 1 1 . . . . 37 H HE1 . 16968 2 75 . 2 2 14 14 PHE H H 1 7.050 0.001 11 1 . . . . 38 F H . 16968 2 76 . 2 2 14 14 PHE HA H 1 4.070 0.003 3 1 . . . . 38 F HA . 16968 2 77 . 2 2 14 14 PHE HB2 H 1 3.055 0.003 3 2 . . . . 38 F HB2 . 16968 2 78 . 2 2 14 14 PHE HB3 H 1 2.908 0.002 3 2 . . . . 38 F HB3 . 16968 2 79 . 2 2 14 14 PHE HD1 H 1 6.971 0.000 1 3 . . . . 38 F HD# . 16968 2 80 . 2 2 14 14 PHE HD2 H 1 6.971 0.000 1 3 . . . . 38 F HD# . 16968 2 81 . 2 2 14 14 PHE HE1 H 1 7.147 0.000 1 3 . . . . 38 F HE# . 16968 2 82 . 2 2 14 14 PHE HE2 H 1 7.147 0.000 1 3 . . . . 38 F HE# . 16968 2 83 . 2 2 15 15 VAL H H 1 6.992 0.000 2 1 . . . . 39 V H . 16968 2 84 . 2 2 15 15 VAL HA H 1 3.123 0.002 3 1 . . . . 39 V HA . 16968 2 85 . 2 2 15 15 VAL HB H 1 1.978 0.000 0 1 . . . . 39 V HB . 16968 2 86 . 2 2 15 15 VAL HG11 H 1 1.002 0.000 2 2 . . . . 39 V HG11 . 16968 2 87 . 2 2 15 15 VAL HG12 H 1 1.002 0.000 2 2 . . . . 39 V HG11 . 16968 2 88 . 2 2 15 15 VAL HG13 H 1 1.002 0.000 2 2 . . . . 39 V HG11 . 16968 2 89 . 2 2 15 15 VAL HG21 H 1 0.843 0.013 2 2 . . . . 39 V HG21 . 16968 2 90 . 2 2 15 15 VAL HG22 H 1 0.843 0.013 2 2 . . . . 39 V HG21 . 16968 2 91 . 2 2 15 15 VAL HG23 H 1 0.843 0.013 2 2 . . . . 39 V HG21 . 16968 2 92 . 2 2 16 16 ARG H H 1 7.821 0.001 4 1 . . . . 40 R H . 16968 2 93 . 2 2 16 16 ARG HA H 1 3.772 0.000 1 1 . . . . 40 R HA . 16968 2 94 . 2 2 16 16 ARG HB3 H 1 1.672 0.000 0 2 . . . . 40 R HB3 . 16968 2 95 . 2 2 16 16 ARG HD2 H 1 3.110 0.000 1 2 . . . . 40 R HD2 . 16968 2 96 . 2 2 16 16 ARG HD3 H 1 3.111 0.000 1 2 . . . . 40 R HD3 . 16968 2 97 . 2 2 17 17 ALA H H 1 7.418 0.002 7 1 . . . . 41 A H . 16968 2 98 . 2 2 17 17 ALA HA H 1 3.991 0.000 1 1 . . . . 41 A HA . 16968 2 99 . 2 2 17 17 ALA HB1 H 1 1.367 0.001 3 1 . . . . 41 A HB1 . 16968 2 100 . 2 2 17 17 ALA HB2 H 1 1.367 0.001 3 1 . . . . 41 A HB1 . 16968 2 101 . 2 2 17 17 ALA HB3 H 1 1.367 0.001 3 1 . . . . 41 A HB1 . 16968 2 102 . 2 2 18 18 LEU H H 1 7.764 0.002 10 1 . . . . 42 L H . 16968 2 103 . 2 2 18 18 LEU HA H 1 3.727 0.001 4 1 . . . . 42 L HA . 16968 2 104 . 2 2 18 18 LEU HB2 H 1 1.247 0.000 1 2 . . . . 42 L HB2 . 16968 2 105 . 2 2 18 18 LEU HB3 H 1 1.041 0.000 1 2 . . . . 42 L HB3 . 16968 2 106 . 2 2 18 18 LEU HD11 H 1 0.626 0.001 8 2 . . . . 42 L HD11 . 16968 2 107 . 2 2 18 18 LEU HD12 H 1 0.626 0.001 8 2 . . . . 42 L HD11 . 16968 2 108 . 2 2 18 18 LEU HD13 H 1 0.626 0.001 8 2 . . . . 42 L HD11 . 16968 2 109 . 2 2 18 18 LEU HD21 H 1 0.525 0.002 7 2 . . . . 42 L HD21 . 16968 2 110 . 2 2 18 18 LEU HD22 H 1 0.525 0.002 7 2 . . . . 42 L HD21 . 16968 2 111 . 2 2 18 18 LEU HD23 H 1 0.525 0.002 7 2 . . . . 42 L HD21 . 16968 2 112 . 2 2 18 18 LEU HG H 1 1.160 0.000 1 1 . . . . 42 L HG . 16968 2 113 . 2 2 19 19 VAL H H 1 7.954 0.002 9 1 . . . . 43 V H . 16968 2 114 . 2 2 19 19 VAL HA H 1 3.342 0.000 1 1 . . . . 43 V HA . 16968 2 115 . 2 2 19 19 VAL HB H 1 1.918 0.000 1 1 . . . . 43 V HB . 16968 2 116 . 2 2 19 19 VAL HG11 H 1 0.773 0.001 3 2 . . . . 43 V HG11 . 16968 2 117 . 2 2 19 19 VAL HG12 H 1 0.773 0.001 3 2 . . . . 43 V HG11 . 16968 2 118 . 2 2 19 19 VAL HG13 H 1 0.773 0.001 3 2 . . . . 43 V HG11 . 16968 2 119 . 2 2 19 19 VAL HG21 H 1 0.745 0.003 3 2 . . . . 43 V HG21 . 16968 2 120 . 2 2 19 19 VAL HG22 H 1 0.745 0.003 3 2 . . . . 43 V HG21 . 16968 2 121 . 2 2 19 19 VAL HG23 H 1 0.745 0.003 3 2 . . . . 43 V HG21 . 16968 2 122 . 2 2 20 20 ARG H H 1 7.425 0.001 6 1 . . . . 44 R H . 16968 2 123 . 2 2 20 20 ARG HA H 1 3.970 0.001 2 1 . . . . 44 R HA . 16968 2 124 . 2 2 20 20 ARG HB2 H 1 1.954 0.002 2 2 . . . . 44 R HB2 . 16968 2 125 . 2 2 20 20 ARG HB3 H 1 1.839 0.002 2 2 . . . . 44 R HB3 . 16968 2 126 . 2 2 20 20 ARG HD2 H 1 3.215 0.000 1 2 . . . . 44 R HD2 . 16968 2 127 . 2 2 20 20 ARG HD3 H 1 3.117 0.000 1 2 . . . . 44 R HD3 . 16968 2 128 . 2 2 20 20 ARG HE H 1 7.187 0.002 2 1 . . . . 44 R HE . 16968 2 129 . 2 2 20 20 ARG HG2 H 1 1.661 0.000 1 2 . . . . 44 R HG2 . 16968 2 130 . 2 2 21 21 VAL H H 1 8.065 0.000 10 1 . . . . 45 V H . 16968 2 131 . 2 2 21 21 VAL HA H 1 3.840 0.002 5 1 . . . . 45 V HA . 16968 2 132 . 2 2 21 21 VAL HB H 1 2.001 0.000 1 1 . . . . 45 V HB . 16968 2 133 . 2 2 21 21 VAL HG11 H 1 1.027 0.004 3 2 . . . . 45 V HG11 . 16968 2 134 . 2 2 21 21 VAL HG12 H 1 1.027 0.004 3 2 . . . . 45 V HG11 . 16968 2 135 . 2 2 21 21 VAL HG13 H 1 1.027 0.004 3 2 . . . . 45 V HG11 . 16968 2 136 . 2 2 21 21 VAL HG21 H 1 0.888 0.002 3 2 . . . . 45 V HG21 . 16968 2 137 . 2 2 21 21 VAL HG22 H 1 0.888 0.002 3 2 . . . . 45 V HG21 . 16968 2 138 . 2 2 21 21 VAL HG23 H 1 0.888 0.002 3 2 . . . . 45 V HG21 . 16968 2 139 . 2 2 22 22 CYS H H 1 8.488 0.001 11 1 . . . . 46 C H . 16968 2 140 . 2 2 22 22 CYS HA H 1 4.631 0.000 2 1 . . . . 46 C HA . 16968 2 141 . 2 2 22 22 CYS HB2 H 1 2.987 0.010 2 2 . . . . 46 C HB2 . 16968 2 142 . 2 2 22 22 CYS HB3 H 1 2.752 0.003 2 2 . . . . 46 C HB3 . 16968 2 143 . 2 2 23 23 GLY H H 1 7.747 0.000 4 1 . . . . 47 G H . 16968 2 144 . 2 2 23 23 GLY HA2 H 1 4.042 0.000 1 2 . . . . 47 G HA2 . 16968 2 145 . 2 2 23 23 GLY HA3 H 1 3.904 0.005 2 2 . . . . 47 G HA3 . 16968 2 146 . 2 2 24 24 GLY H H 1 7.988 0.001 2 1 . . . . 48 G H . 16968 2 147 . 2 2 24 24 GLY HA2 H 1 4.152 0.000 1 2 . . . . 48 G HA2 . 16968 2 148 . 2 2 24 24 GLY HA3 H 1 4.003 0.000 1 2 . . . . 48 G HA3 . 16968 2 149 . 2 2 25 25 PRO HA H 1 4.296 0.000 1 1 . . . . 49 P HA . 16968 2 150 . 2 2 25 25 PRO HB2 H 1 2.121 0.000 0 2 . . . . 49 P HB2 . 16968 2 151 . 2 2 25 25 PRO HB3 H 1 1.747 0.000 0 2 . . . . 49 P HB3 . 16968 2 152 . 2 2 25 25 PRO HD2 H 1 3.609 0.000 1 2 . . . . 49 P HD2 . 16968 2 153 . 2 2 25 25 PRO HD3 H 1 3.530 0.000 1 2 . . . . 49 P HD3 . 16968 2 154 . 2 2 25 25 PRO HG2 H 1 1.909 0.000 0 2 . . . . 49 P HG2 . 16968 2 155 . 2 2 26 26 LYS H H 1 7.996 0.002 3 1 . . . . 50 K H . 16968 2 156 . 2 2 26 26 LYS HA H 1 3.989 0.000 1 1 . . . . 50 K HA . 16968 2 157 . 2 2 26 26 LYS HB2 H 1 1.443 0.006 3 2 . . . . 50 K HB2 . 16968 2 158 . 2 2 26 26 LYS HB3 H 1 1.339 0.003 3 2 . . . . 50 K HB3 . 16968 2 159 . 2 2 26 26 LYS HE3 H 1 2.935 0.000 0 2 . . . . 50 K HE3 . 16968 2 160 . 2 2 26 26 LYS HG3 H 1 1.004 0.000 1 2 . . . . 50 K HG3 . 16968 2 161 . 2 2 27 27 TRP H H 1 7.583 0.001 2 1 . . . . 51 W H . 16968 2 162 . 2 2 27 27 TRP HB2 H 1 3.325 0.002 2 2 . . . . 51 W HB2 . 16968 2 163 . 2 2 27 27 TRP HB3 H 1 3.075 0.001 2 2 . . . . 51 W HB3 . 16968 2 164 . 2 2 27 27 TRP HD1 H 1 7.202 0.003 9 1 . . . . 51 W HD1 . 16968 2 165 . 2 2 27 27 TRP HE1 H 1 9.931 0.000 2 1 . . . . 51 W HE1 . 16968 2 166 . 2 2 27 27 TRP HE3 H 1 7.574 0.001 7 1 . . . . 51 W HE3 . 16968 2 167 . 2 2 27 27 TRP HH2 H 1 7.082 0.002 5 1 . . . . 51 W HH2 . 16968 2 168 . 2 2 27 27 TRP HZ2 H 1 7.372 0.001 6 1 . . . . 51 W HZ2 . 16968 2 169 . 2 2 27 27 TRP HZ3 H 1 7.019 0.000 2 1 . . . . 51 W HZ3 . 16968 2 170 . 1 1 1 1 ALA HA H 1 4.029 0.000 0 1 . . . . 106 A HA . 16968 2 171 . 1 1 1 1 ALA HB1 H 1 1.482 0.000 0 1 . . . . 106 A HB1 . 16968 2 172 . 1 1 1 1 ALA HB2 H 1 1.482 0.000 0 1 . . . . 106 A HB1 . 16968 2 173 . 1 1 1 1 ALA HB3 H 1 1.482 0.000 0 1 . . . . 106 A HB1 . 16968 2 174 . 1 1 2 2 ALA H H 1 8.436 0.000 2 1 . . . . 107 A H . 16968 2 175 . 1 1 2 2 ALA HA H 1 4.221 0.000 0 1 . . . . 107 A HA . 16968 2 176 . 1 1 2 2 ALA HB1 H 1 1.297 0.005 3 1 . . . . 107 A HB1 . 16968 2 177 . 1 1 2 2 ALA HB2 H 1 1.297 0.005 3 1 . . . . 107 A HB1 . 16968 2 178 . 1 1 2 2 ALA HB3 H 1 1.297 0.005 3 1 . . . . 107 A HB1 . 16968 2 179 . 1 1 3 3 ALA H H 1 8.245 0.002 4 1 . . . . 108 A H . 16968 2 180 . 1 1 3 3 ALA HA H 1 4.239 0.000 1 1 . . . . 108 A HA . 16968 2 181 . 1 1 3 3 ALA HB1 H 1 1.267 0.002 3 1 . . . . 108 A HB1 . 16968 2 182 . 1 1 3 3 ALA HB2 H 1 1.267 0.002 3 1 . . . . 108 A HB1 . 16968 2 183 . 1 1 3 3 ALA HB3 H 1 1.267 0.002 3 1 . . . . 108 A HB1 . 16968 2 184 . 1 1 4 4 THR H H 1 7.952 0.000 6 1 . . . . 109 T H . 16968 2 185 . 1 1 4 4 THR HA H 1 4.204 0.001 2 1 . . . . 109 T HA . 16968 2 186 . 1 1 4 4 THR HB H 1 4.103 0.000 2 1 . . . . 109 T HB . 16968 2 187 . 1 1 4 4 THR HG21 H 1 1.140 0.000 1 1 . . . . 109 T HG21 . 16968 2 188 . 1 1 4 4 THR HG22 H 1 1.140 0.000 1 1 . . . . 109 T HG21 . 16968 2 189 . 1 1 4 4 THR HG23 H 1 1.140 0.000 1 1 . . . . 109 T HG21 . 16968 2 190 . 1 1 5 5 ASN H H 1 8.331 0.001 8 1 . . . . 110 N H . 16968 2 191 . 1 1 5 5 ASN HA H 1 4.904 0.001 3 1 . . . . 110 N HA . 16968 2 192 . 1 1 5 5 ASN HB2 H 1 2.917 0.002 3 2 . . . . 110 N HB2 . 16968 2 193 . 1 1 5 5 ASN HB3 H 1 2.746 0.001 3 2 . . . . 110 N HB3 . 16968 2 194 . 1 1 5 5 ASN HD21 H 1 6.874 0.000 4 2 . . . . 110 N HD21 . 16968 2 195 . 1 1 5 5 ASN HD22 H 1 7.630 0.001 4 2 . . . . 110 N HD22 . 16968 2 196 . 1 1 6 6 PRO HA H 1 4.096 0.000 1 1 . . . . 111 P HA . 16968 2 197 . 1 1 6 6 PRO HB2 H 1 2.335 0.000 2 2 . . . . 111 P HB2 . 16968 2 198 . 1 1 6 6 PRO HB3 H 1 1.894 0.004 2 2 . . . . 111 P HB3 . 16968 2 199 . 1 1 6 6 PRO HD2 H 1 3.808 0.002 2 2 . . . . 111 P HD2 . 16968 2 200 . 1 1 6 6 PRO HD3 H 1 3.745 0.000 1 2 . . . . 111 P HD3 . 16968 2 201 . 1 1 6 6 PRO HG2 H 1 2.018 0.000 0 2 . . . . 111 P HG2 . 16968 2 202 . 1 1 7 7 ALA H H 1 7.813 0.003 2 1 . . . . 112 A H . 16968 2 203 . 1 1 7 7 ALA HB1 H 1 1.025 0.001 5 1 . . . . 112 A HB1 . 16968 2 204 . 1 1 7 7 ALA HB2 H 1 1.025 0.001 5 1 . . . . 112 A HB1 . 16968 2 205 . 1 1 7 7 ALA HB3 H 1 1.025 0.001 5 1 . . . . 112 A HB1 . 16968 2 206 . 1 1 8 8 ARG H H 1 7.451 0.001 2 1 . . . . 113 R H . 16968 2 207 . 1 1 8 8 ARG HA H 1 3.874 0.000 1 1 . . . . 113 R HA . 16968 2 208 . 1 1 8 8 ARG HB2 H 1 1.742 0.002 2 2 . . . . 113 R HB2 . 16968 2 209 . 1 1 8 8 ARG HB3 H 1 1.672 0.001 2 2 . . . . 113 R HB3 . 16968 2 210 . 1 1 8 8 ARG HE H 1 6.874 0.001 2 1 . . . . 113 R HE . 16968 2 211 . 1 1 8 8 ARG HG2 H 1 1.540 0.000 1 2 . . . . 113 R HG2 . 16968 2 212 . 1 1 8 8 ARG HG3 H 1 1.466 0.000 0 2 . . . . 113 R HG3 . 16968 2 213 . 1 1 9 9 TYR H H 1 8.001 0.003 10 1 . . . . 114 Y H . 16968 2 214 . 1 1 9 9 TYR HA H 1 4.168 0.002 3 1 . . . . 114 Y HA . 16968 2 215 . 1 1 9 9 TYR HB2 H 1 3.050 0.000 1 2 . . . . 114 Y HB2 . 16968 2 216 . 1 1 9 9 TYR HB3 H 1 2.957 0.000 2 2 . . . . 114 Y HB3 . 16968 2 217 . 1 1 9 9 TYR HD1 H 1 6.934 0.002 2 3 . . . . 114 Y HD# . 16968 2 218 . 1 1 9 9 TYR HD2 H 1 6.934 0.002 2 3 . . . . 114 Y HD# . 16968 2 219 . 1 1 9 9 TYR HE1 H 1 6.769 0.000 1 3 . . . . 114 Y HE# . 16968 2 220 . 1 1 9 9 TYR HE2 H 1 6.769 0.000 1 3 . . . . 114 Y HE# . 16968 2 221 . 1 1 10 10 CYS H H 1 8.655 0.003 5 1 . . . . 115 C H . 16968 2 222 . 1 1 10 10 CYS HA H 1 4.407 0.000 1 1 . . . . 115 C HA . 16968 2 223 . 1 1 10 10 CYS HB2 H 1 3.175 0.002 4 2 . . . . 115 C HB2 . 16968 2 224 . 1 1 10 10 CYS HB3 H 1 2.754 0.006 4 2 . . . . 115 C HB3 . 16968 2 225 . 1 1 11 11 CYS H H 1 7.488 0.003 4 1 . . . . 116 C H . 16968 2 226 . 1 1 11 11 CYS HA H 1 4.377 0.001 2 1 . . . . 116 C HA . 16968 2 227 . 1 1 11 11 CYS HB2 H 1 3.526 0.002 3 2 . . . . 116 C HB2 . 16968 2 228 . 1 1 11 11 CYS HB3 H 1 2.740 0.001 3 2 . . . . 116 C HB3 . 16968 2 229 . 1 1 12 12 LEU H H 1 8.051 0.001 6 1 . . . . 117 L H . 16968 2 230 . 1 1 12 12 LEU HA H 1 4.132 0.000 1 1 . . . . 117 L HA . 16968 2 231 . 1 1 12 12 LEU HB2 H 1 1.646 0.000 1 2 . . . . 117 L HB2 . 16968 2 232 . 1 1 12 12 LEU HB3 H 1 1.429 0.001 2 2 . . . . 117 L HB3 . 16968 2 233 . 1 1 12 12 LEU HD11 H 1 0.772 0.000 1 2 . . . . 117 L HD11 . 16968 2 234 . 1 1 12 12 LEU HD12 H 1 0.772 0.000 1 2 . . . . 117 L HD11 . 16968 2 235 . 1 1 12 12 LEU HD13 H 1 0.772 0.000 1 2 . . . . 117 L HD11 . 16968 2 236 . 1 1 12 12 LEU HD21 H 1 0.772 0.000 1 2 . . . . 117 L HD21 . 16968 2 237 . 1 1 12 12 LEU HD22 H 1 0.772 0.000 1 2 . . . . 117 L HD21 . 16968 2 238 . 1 1 12 12 LEU HD23 H 1 0.772 0.000 1 2 . . . . 117 L HD21 . 16968 2 239 . 1 1 12 12 LEU HG H 1 1.646 0.000 1 1 . . . . 117 L HG . 16968 2 240 . 1 1 13 13 SER H H 1 8.110 0.002 9 1 . . . . 118 S H . 16968 2 241 . 1 1 13 13 SER HA H 1 4.449 0.000 1 1 . . . . 118 S HA . 16968 2 242 . 1 1 13 13 SER HB2 H 1 3.490 0.002 3 2 . . . . 118 S HB2 . 16968 2 243 . 1 1 13 13 SER HB3 H 1 3.082 0.000 1 2 . . . . 118 S HB3 . 16968 2 244 . 1 1 14 14 GLY H H 1 7.117 0.001 3 1 . . . . 119 G H . 16968 2 245 . 1 1 14 14 GLY HA2 H 1 4.197 0.008 3 2 . . . . 119 G HA2 . 16968 2 246 . 1 1 14 14 GLY HA3 H 1 3.878 0.002 3 2 . . . . 119 G HA3 . 16968 2 247 . 1 1 15 15 CYS H H 1 8.793 0.002 19 1 . . . . 120 C H . 16968 2 248 . 1 1 15 15 CYS HA H 1 5.175 0.001 5 1 . . . . 120 C HA . 16968 2 249 . 1 1 15 15 CYS HB2 H 1 3.711 0.009 3 2 . . . . 120 C HB2 . 16968 2 250 . 1 1 15 15 CYS HB3 H 1 2.564 0.000 1 2 . . . . 120 C HB3 . 16968 2 251 . 1 1 16 16 THR H H 1 9.692 0.003 8 1 . . . . 121 T H . 16968 2 252 . 1 1 16 16 THR HA H 1 4.853 0.002 5 1 . . . . 121 T HA . 16968 2 253 . 1 1 16 16 THR HB H 1 4.747 0.004 5 1 . . . . 121 T HB . 16968 2 254 . 1 1 16 16 THR HG21 H 1 1.136 0.002 5 1 . . . . 121 T HG21 . 16968 2 255 . 1 1 16 16 THR HG22 H 1 1.136 0.002 5 1 . . . . 121 T HG21 . 16968 2 256 . 1 1 16 16 THR HG23 H 1 1.136 0.002 5 1 . . . . 121 T HG21 . 16968 2 257 . 1 1 17 17 GLN H H 1 8.990 0.001 11 1 . . . . 122 Q H . 16968 2 258 . 1 1 17 17 GLN HA H 1 3.933 0.000 1 1 . . . . 122 Q HA . 16968 2 259 . 1 1 17 17 GLN HB2 H 1 2.154 0.000 2 2 . . . . 122 Q HB2 . 16968 2 260 . 1 1 17 17 GLN HB3 H 1 2.079 0.000 1 2 . . . . 122 Q HB3 . 16968 2 261 . 1 1 17 17 GLN HE21 H 1 7.420 0.002 7 2 . . . . 122 Q HE21 . 16968 2 262 . 1 1 17 17 GLN HE22 H 1 6.675 0.002 6 2 . . . . 122 Q HE22 . 16968 2 263 . 1 1 17 17 GLN HG2 H 1 2.396 0.001 2 2 . . . . 122 Q HG2 . 16968 2 264 . 1 1 17 17 GLN HG3 H 1 2.327 0.004 4 2 . . . . 122 Q HG3 . 16968 2 265 . 1 1 18 18 GLN H H 1 8.151 0.001 14 1 . . . . 123 Q H . 16968 2 266 . 1 1 18 18 GLN HA H 1 3.943 0.000 1 1 . . . . 123 Q HA . 16968 2 267 . 1 1 18 18 GLN HB2 H 1 2.057 0.002 2 2 . . . . 123 Q HB2 . 16968 2 268 . 1 1 18 18 GLN HB3 H 1 1.973 0.000 2 2 . . . . 123 Q HB3 . 16968 2 269 . 1 1 18 18 GLN HE21 H 1 7.500 0.001 4 2 . . . . 123 Q HE21 . 16968 2 270 . 1 1 18 18 GLN HE22 H 1 6.789 0.000 4 2 . . . . 123 Q HE22 . 16968 2 271 . 1 1 18 18 GLN HG2 H 1 2.430 0.005 4 2 . . . . 123 Q HG2 . 16968 2 272 . 1 1 18 18 GLN HG3 H 1 2.376 0.002 3 2 . . . . 123 Q HG3 . 16968 2 273 . 1 1 19 19 ASP H H 1 7.740 0.002 12 1 . . . . 124 D H . 16968 2 274 . 1 1 19 19 ASP HA H 1 4.340 0.002 3 1 . . . . 124 D HA . 16968 2 275 . 1 1 19 19 ASP HB2 H 1 3.191 0.000 2 2 . . . . 124 D HB2 . 16968 2 276 . 1 1 19 19 ASP HB3 H 1 2.818 0.006 5 2 . . . . 124 D HB3 . 16968 2 277 . 1 1 20 20 LEU H H 1 7.668 0.002 11 1 . . . . 125 L H . 16968 2 278 . 1 1 20 20 LEU HA H 1 3.949 0.000 1 1 . . . . 125 L HA . 16968 2 279 . 1 1 20 20 LEU HB2 H 1 2.013 0.000 1 2 . . . . 125 L HB2 . 16968 2 280 . 1 1 20 20 LEU HB3 H 1 1.239 0.000 0 2 . . . . 125 L HB3 . 16968 2 281 . 1 1 20 20 LEU HD11 H 1 0.771 0.002 4 2 . . . . 125 L HD11 . 16968 2 282 . 1 1 20 20 LEU HD12 H 1 0.771 0.002 4 2 . . . . 125 L HD11 . 16968 2 283 . 1 1 20 20 LEU HD13 H 1 0.771 0.002 4 2 . . . . 125 L HD11 . 16968 2 284 . 1 1 20 20 LEU HD21 H 1 0.713 0.002 5 2 . . . . 125 L HD21 . 16968 2 285 . 1 1 20 20 LEU HD22 H 1 0.713 0.002 5 2 . . . . 125 L HD21 . 16968 2 286 . 1 1 20 20 LEU HD23 H 1 0.713 0.002 5 2 . . . . 125 L HD21 . 16968 2 287 . 1 1 20 20 LEU HG H 1 1.875 0.000 0 1 . . . . 125 L HG . 16968 2 288 . 1 1 21 21 LEU H H 1 7.911 0.002 7 1 . . . . 126 L H . 16968 2 289 . 1 1 21 21 LEU HA H 1 4.231 0.003 3 1 . . . . 126 L HA . 16968 2 290 . 1 1 21 21 LEU HB2 H 1 1.775 0.000 0 2 . . . . 126 L HB2 . 16968 2 291 . 1 1 21 21 LEU HB3 H 1 1.555 0.000 0 2 . . . . 126 L HB3 . 16968 2 292 . 1 1 21 21 LEU HD11 H 1 0.865 0.002 2 2 . . . . 126 L HD11 . 16968 2 293 . 1 1 21 21 LEU HD12 H 1 0.865 0.002 2 2 . . . . 126 L HD11 . 16968 2 294 . 1 1 21 21 LEU HD13 H 1 0.865 0.002 2 2 . . . . 126 L HD11 . 16968 2 295 . 1 1 21 21 LEU HD21 H 1 0.863 0.004 2 2 . . . . 126 L HD21 . 16968 2 296 . 1 1 21 21 LEU HD22 H 1 0.863 0.004 2 2 . . . . 126 L HD21 . 16968 2 297 . 1 1 21 21 LEU HD23 H 1 0.863 0.004 2 2 . . . . 126 L HD21 . 16968 2 298 . 1 1 21 21 LEU HG H 1 1.641 0.000 1 1 . . . . 126 L HG . 16968 2 299 . 1 1 22 22 THR H H 1 7.464 0.002 6 1 . . . . 127 T H . 16968 2 300 . 1 1 22 22 THR HA H 1 4.155 0.000 0 1 . . . . 127 T HA . 16968 2 301 . 1 1 22 22 THR HB H 1 4.373 0.000 1 1 . . . . 127 T HB . 16968 2 302 . 1 1 22 22 THR HG21 H 1 1.378 0.000 1 1 . . . . 127 T HG21 . 16968 2 303 . 1 1 22 22 THR HG22 H 1 1.378 0.000 1 1 . . . . 127 T HG21 . 16968 2 304 . 1 1 22 22 THR HG23 H 1 1.378 0.000 1 1 . . . . 127 T HG21 . 16968 2 305 . 1 1 23 23 LEU H H 1 7.763 0.001 7 1 . . . . 128 L H . 16968 2 306 . 1 1 23 23 LEU HA H 1 4.446 0.003 4 1 . . . . 128 L HA . 16968 2 307 . 1 1 23 23 LEU HB2 H 1 2.122 0.002 5 2 . . . . 128 L HB2 . 16968 2 308 . 1 1 23 23 LEU HB3 H 1 1.659 0.004 2 2 . . . . 128 L HB3 . 16968 2 309 . 1 1 23 23 LEU HD11 H 1 1.050 0.003 5 2 . . . . 128 L HD11 . 16968 2 310 . 1 1 23 23 LEU HD12 H 1 1.050 0.003 5 2 . . . . 128 L HD11 . 16968 2 311 . 1 1 23 23 LEU HD13 H 1 1.050 0.003 5 2 . . . . 128 L HD11 . 16968 2 312 . 1 1 23 23 LEU HD21 H 1 0.867 0.002 4 2 . . . . 128 L HD21 . 16968 2 313 . 1 1 23 23 LEU HD22 H 1 0.867 0.002 4 2 . . . . 128 L HD21 . 16968 2 314 . 1 1 23 23 LEU HD23 H 1 0.867 0.002 4 2 . . . . 128 L HD21 . 16968 2 315 . 1 1 23 23 LEU HG H 1 1.956 0.004 5 1 . . . . 128 L HG . 16968 2 316 . 1 1 24 24 CYS H H 1 7.367 0.002 10 1 . . . . 129 C H . 16968 2 317 . 1 1 24 24 CYS HA H 1 4.730 0.000 1 1 . . . . 129 C HA . 16968 2 318 . 1 1 24 24 CYS HB2 H 1 3.107 0.000 1 2 . . . . 129 C HB2 . 16968 2 319 . 1 1 24 24 CYS HB3 H 1 2.784 0.000 1 2 . . . . 129 C HB3 . 16968 2 320 . 1 1 25 25 PRO HD2 H 1 3.735 0.000 1 2 . . . . 130 P HD2 . 16968 2 321 . 1 1 25 25 PRO HD3 H 1 3.421 0.000 1 2 . . . . 130 P HD3 . 16968 2 322 . 1 1 26 26 TYR H H 1 7.462 0.000 1 1 . . . . 131 Y H . 16968 2 323 . 1 1 26 26 TYR HA H 1 4.393 0.002 2 1 . . . . 131 Y HA . 16968 2 324 . 1 1 26 26 TYR HB2 H 1 3.069 0.010 3 2 . . . . 131 Y HB2 . 16968 2 325 . 1 1 26 26 TYR HB3 H 1 2.937 0.006 3 2 . . . . 131 Y HB3 . 16968 2 326 . 1 1 26 26 TYR HD1 H 1 7.101 0.000 1 3 . . . . 131 Y HD# . 16968 2 327 . 1 1 26 26 TYR HD2 H 1 7.101 0.000 1 3 . . . . 131 Y HD# . 16968 2 328 . 1 1 26 26 TYR HE1 H 1 6.816 0.000 1 3 . . . . 131 Y HE# . 16968 2 329 . 1 1 26 26 TYR HE2 H 1 6.816 0.000 1 3 . . . . 131 Y HE# . 16968 2 330 . 1 1 27 27 GLY H H 1 8.078 0.001 5 1 . . . . 132 G H . 16968 2 331 . 1 1 27 27 GLY HA2 H 1 3.801 0.001 2 2 . . . . 132 G HA2 . 16968 2 332 . 1 1 27 27 GLY HA3 H 1 3.615 0.001 2 2 . . . . 132 G HA3 . 16968 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 16968 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $RLF_crosslinked_H2O_308 _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 4 '2D 1H-13C HSQC' . . . 16968 3 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 . 2 2 1 1 PRO HA H 1 4.446 0.000 1 1 . . . . 25 P HA . 16968 3 2 . 2 2 1 1 PRO CA C 13 62.334 0.000 1 1 . . . . 25 P CA . 16968 3 3 . 2 2 2 2 THR HB H 1 4.184 0.000 1 1 . . . . 26 T HB . 16968 3 4 . 2 2 2 2 THR HG21 H 1 1.261 0.000 1 1 . . . . 26 T HG2 . 16968 3 5 . 2 2 2 2 THR HG22 H 1 1.261 0.000 1 1 . . . . 26 T HG2 . 16968 3 6 . 2 2 2 2 THR HG23 H 1 1.261 0.000 1 1 . . . . 26 T HG2 . 16968 3 7 . 2 2 2 2 THR CB C 13 69.478 0.000 1 1 . . . . 26 T CB . 16968 3 8 . 2 2 2 2 THR CG2 C 13 21.618 0.000 1 1 . . . . 26 T CG . 16968 3 9 . 2 2 3 3 PRO HA H 1 4.394 0.000 1 1 . . . . 27 P HA . 16968 3 10 . 2 2 3 3 PRO CA C 13 63.515 0.000 1 1 . . . . 27 P CA . 16968 3 11 . 2 2 4 4 GLU HA H 1 4.266 0.000 1 1 . . . . 28 E HA . 16968 3 12 . 2 2 4 4 GLU CA C 13 56.309 0.000 1 1 . . . . 28 E CA . 16968 3 13 . 2 2 5 5 MET HA H 1 4.407 0.000 1 1 . . . . 29 M HA . 16968 3 14 . 2 2 5 5 MET CA C 13 55.280 0.000 1 1 . . . . 29 M CA . 16968 3 15 . 2 2 6 6 ARG HA H 1 4.007 0.000 1 1 . . . . 30 R HA . 16968 3 16 . 2 2 6 6 ARG CA C 13 55.754 0.000 1 1 . . . . 30 R CA . 16968 3 17 . 2 2 7 7 GLU HA H 1 4.494 0.000 1 1 . . . . 31 E HA . 16968 3 18 . 2 2 7 7 GLU CA C 13 55.050 0.000 1 1 . . . . 31 E CA . 16968 3 19 . 2 2 8 8 LYS HA H 1 4.570 0.000 1 1 . . . . 32 K HA . 16968 3 20 . 2 2 8 8 LYS CA C 13 56.704 0.000 1 1 . . . . 32 K CA . 16968 3 21 . 2 2 9 9 LEU HA H 1 4.491 0.000 1 1 . . . . 33 L HA . 16968 3 22 . 2 2 9 9 LEU CA C 13 53.209 0.000 1 1 . . . . 33 L CA . 16968 3 23 . 2 2 10 10 CYS HA H 1 4.932 0.000 1 1 . . . . 34 C HA . 16968 3 24 . 2 2 10 10 CYS CA C 13 54.653 0.000 1 1 . . . . 34 C CA . 16968 3 25 . 2 2 11 11 GLY HA2 H 1 3.985 0.000 1 2 . . . . 35 G HA2 . 16968 3 26 . 2 2 11 11 GLY HA3 H 1 3.811 0.000 1 2 . . . . 35 G HA3 . 16968 3 27 . 2 2 11 11 GLY CA C 13 46.736 0.004 2 1 . . . . 35 G CA . 16968 3 28 . 2 2 12 12 HIS HA H 1 4.391 0.000 1 1 . . . . 36 H HA . 16968 3 29 . 2 2 12 12 HIS CA C 13 56.518 0.000 1 1 . . . . 36 H CA . 16968 3 30 . 2 2 13 13 HIS HA H 1 4.251 0.000 1 1 . . . . 37 H HA . 16968 3 31 . 2 2 13 13 HIS CA C 13 58.506 0.000 1 1 . . . . 37 H CA . 16968 3 32 . 2 2 14 14 PHE HA H 1 4.083 0.000 1 1 . . . . 38 F HA . 16968 3 33 . 2 2 14 14 PHE CA C 13 61.140 0.000 1 1 . . . . 38 F CA . 16968 3 34 . 2 2 15 15 VAL HA H 1 3.121 0.000 1 1 . . . . 39 V HA . 16968 3 35 . 2 2 15 15 VAL CA C 13 66.563 0.000 1 1 . . . . 39 V CA . 16968 3 36 . 2 2 16 16 ARG HA H 1 3.778 0.000 1 1 . . . . 40 R HA . 16968 3 37 . 2 2 16 16 ARG CA C 13 59.028 0.000 1 1 . . . . 40 R CA . 16968 3 38 . 2 2 17 17 ALA HA H 1 4.001 0.000 1 1 . . . . 41 A HA . 16968 3 39 . 2 2 17 17 ALA HB1 H 1 1.387 0.000 1 1 . . . . 41 A HB1 . 16968 3 40 . 2 2 17 17 ALA HB2 H 1 1.387 0.000 1 1 . . . . 41 A HB1 . 16968 3 41 . 2 2 17 17 ALA HB3 H 1 1.387 0.000 1 1 . . . . 41 A HB1 . 16968 3 42 . 2 2 17 17 ALA CA C 13 54.911 0.000 1 1 . . . . 41 A CA . 16968 3 43 . 2 2 17 17 ALA CB C 13 19.294 0.000 1 1 . . . . 41 A CB . 16968 3 44 . 2 2 18 18 LEU HA H 1 3.741 0.000 1 1 . . . . 42 L HA . 16968 3 45 . 2 2 18 18 LEU CA C 13 57.751 0.000 1 1 . . . . 42 L CA . 16968 3 46 . 2 2 19 19 VAL HA H 1 3.378 0.000 1 1 . . . . 43 V HA . 16968 3 47 . 2 2 19 19 VAL CA C 13 66.239 0.000 1 1 . . . . 43 V CA . 16968 3 48 . 2 2 20 20 ARG HA H 1 3.994 0.000 1 1 . . . . 44 R HA . 16968 3 49 . 2 2 20 20 ARG CA C 13 57.446 0.000 1 1 . . . . 44 R CA . 16968 3 50 . 2 2 21 21 VAL HA H 1 3.848 0.000 1 1 . . . . 45 V HA . 16968 3 51 . 2 2 21 21 VAL CA C 13 65.079 0.000 1 1 . . . . 45 V CA . 16968 3 52 . 2 2 22 22 CYS HA H 1 4.649 0.000 1 1 . . . . 46 C HA . 16968 3 53 . 2 2 22 22 CYS CA C 13 54.857 0.000 1 1 . . . . 46 C CA . 16968 3 54 . 2 2 23 23 GLY HA3 H 1 3.909 0.000 1 2 . . . . 47 G HA3 . 16968 3 55 . 2 2 23 23 GLY CA C 13 45.472 0.000 1 1 . . . . 47 G CA . 16968 3 56 . 2 2 24 24 GLY HA2 H 1 4.161 0.000 1 2 . . . . 48 G HA2 . 16968 3 57 . 2 2 24 24 GLY CA C 13 45.453 0.000 1 1 . . . . 48 G CA . 16968 3 58 . 2 2 25 25 PRO HA H 1 4.297 0.000 1 1 . . . . 49 P HA . 16968 3 59 . 2 2 25 25 PRO CA C 13 63.815 0.000 1 1 . . . . 49 P CA . 16968 3 60 . 2 2 27 27 TRP HA H 1 4.509 0.000 1 1 . . . . 51 W HA . 16968 3 61 . 2 2 27 27 TRP CA C 13 57.116 0.000 1 1 . . . . 51 W CA . 16968 3 62 . 1 1 1 1 ALA HA H 1 4.021 0.000 1 1 . . . . 106 A HA . 16968 3 63 . 1 1 1 1 ALA HB1 H 1 1.480 0.000 1 1 . . . . 106 A HB1 . 16968 3 64 . 1 1 1 1 ALA HB2 H 1 1.480 0.000 1 1 . . . . 106 A HB1 . 16968 3 65 . 1 1 1 1 ALA HB3 H 1 1.480 0.000 1 1 . . . . 106 A HB1 . 16968 3 66 . 1 1 1 1 ALA CA C 13 51.546 0.000 1 1 . . . . 106 A CA . 16968 3 67 . 1 1 1 1 ALA CB C 13 19.192 0.000 1 1 . . . . 106 A CB . 16968 3 68 . 1 1 2 2 ALA HA H 1 4.257 0.000 1 1 . . . . 107 A HA . 16968 3 69 . 1 1 2 2 ALA HB1 H 1 1.308 0.000 1 1 . . . . 107 A HB1 . 16968 3 70 . 1 1 2 2 ALA HB2 H 1 1.308 0.000 1 1 . . . . 107 A HB1 . 16968 3 71 . 1 1 2 2 ALA HB3 H 1 1.308 0.000 1 1 . . . . 107 A HB1 . 16968 3 72 . 1 1 2 2 ALA CA C 13 52.294 0.000 1 1 . . . . 107 A CA . 16968 3 73 . 1 1 2 2 ALA CB C 13 19.110 0.000 1 1 . . . . 107 A CB . 16968 3 74 . 1 1 3 3 ALA HA H 1 4.236 0.000 1 1 . . . . 108 A HA . 16968 3 75 . 1 1 3 3 ALA HB1 H 1 1.277 0.000 1 1 . . . . 108 A HB1 . 16968 3 76 . 1 1 3 3 ALA HB2 H 1 1.277 0.000 1 1 . . . . 108 A HB1 . 16968 3 77 . 1 1 3 3 ALA HB3 H 1 1.277 0.000 1 1 . . . . 108 A HB1 . 16968 3 78 . 1 1 3 3 ALA CA C 13 52.291 0.000 1 1 . . . . 108 A CA . 16968 3 79 . 1 1 3 3 ALA CB C 13 19.065 0.000 1 1 . . . . 108 A CB . 16968 3 80 . 1 1 4 4 THR HA H 1 4.223 0.000 1 1 . . . . 109 T HA . 16968 3 81 . 1 1 4 4 THR HB H 1 4.107 0.000 1 1 . . . . 109 T HB . 16968 3 82 . 1 1 4 4 THR CA C 13 61.946 0.000 1 1 . . . . 109 T CA . 16968 3 83 . 1 1 4 4 THR CB C 13 69.579 0.000 1 1 . . . . 109 T CB . 16968 3 84 . 1 1 5 5 ASN HA H 1 4.917 0.000 1 1 . . . . 110 N HA . 16968 3 85 . 1 1 5 5 ASN CA C 13 51.377 0.000 1 1 . . . . 110 N CA . 16968 3 86 . 1 1 6 6 PRO HA H 1 4.104 0.000 1 1 . . . . 111 P HA . 16968 3 87 . 1 1 6 6 PRO CA C 13 65.103 0.000 1 1 . . . . 111 P CA . 16968 3 88 . 1 1 7 7 ALA HB1 H 1 1.039 0.000 1 1 . . . . 112 A HB1 . 16968 3 89 . 1 1 7 7 ALA HB2 H 1 1.039 0.000 1 1 . . . . 112 A HB1 . 16968 3 90 . 1 1 7 7 ALA HB3 H 1 1.039 0.000 1 1 . . . . 112 A HB1 . 16968 3 91 . 1 1 7 7 ALA CB C 13 18.207 0.000 1 1 . . . . 112 A CB . 16968 3 92 . 1 1 12 12 LEU HA H 1 4.141 0.000 1 1 . . . . 117 L HA . 16968 3 93 . 1 1 12 12 LEU CA C 13 56.957 0.000 1 1 . . . . 117 L CA . 16968 3 94 . 1 1 13 13 SER HA H 1 4.459 0.000 1 1 . . . . 118 S HA . 16968 3 95 . 1 1 13 13 SER HB2 H 1 3.494 0.000 1 2 . . . . 118 S HB2 . 16968 3 96 . 1 1 13 13 SER HB3 H 1 3.075 0.000 1 2 . . . . 118 S HB3 . 16968 3 97 . 1 1 13 13 SER CA C 13 59.858 0.000 1 1 . . . . 118 S CA . 16968 3 98 . 1 1 13 13 SER CB C 13 63.675 0.007 2 1 . . . . 118 S CB . 16968 3 99 . 1 1 14 14 GLY HA2 H 1 4.217 0.000 1 2 . . . . 119 G HA2 . 16968 3 100 . 1 1 14 14 GLY HA3 H 1 3.878 0.000 1 2 . . . . 119 G HA3 . 16968 3 101 . 1 1 14 14 GLY CA C 13 43.938 0.002 2 1 . . . . 119 G CA . 16968 3 102 . 1 1 15 15 CYS HA H 1 5.182 0.000 1 1 . . . . 120 C HA . 16968 3 103 . 1 1 15 15 CYS CA C 13 53.377 0.000 1 1 . . . . 120 C CA . 16968 3 104 . 1 1 16 16 THR HA H 1 4.872 0.000 1 1 . . . . 121 T HA . 16968 3 105 . 1 1 16 16 THR HB H 1 4.756 0.000 1 1 . . . . 121 T HB . 16968 3 106 . 1 1 16 16 THR HG21 H 1 1.151 0.000 1 1 . . . . 121 T HG21 . 16968 3 107 . 1 1 16 16 THR HG22 H 1 1.151 0.000 1 1 . . . . 121 T HG21 . 16968 3 108 . 1 1 16 16 THR HG23 H 1 1.151 0.000 1 1 . . . . 121 T HG21 . 16968 3 109 . 1 1 16 16 THR CA C 13 59.953 0.000 1 1 . . . . 121 T CA . 16968 3 110 . 1 1 16 16 THR CB C 13 71.762 0.000 1 1 . . . . 121 T CB . 16968 3 111 . 1 1 16 16 THR CG2 C 13 21.599 0.000 1 1 . . . . 121 T CG . 16968 3 112 . 1 1 17 17 GLN HA H 1 3.947 0.000 1 1 . . . . 122 Q HA . 16968 3 113 . 1 1 17 17 GLN CA C 13 59.982 0.000 1 1 . . . . 122 Q CA . 16968 3 114 . 1 1 18 18 GLN HA H 1 3.964 0.000 1 1 . . . . 123 Q HA . 16968 3 115 . 1 1 18 18 GLN CA C 13 59.159 0.000 1 1 . . . . 123 Q CA . 16968 3 116 . 1 1 19 19 ASP HA H 1 4.350 0.000 1 1 . . . . 124 D HA . 16968 3 117 . 1 1 19 19 ASP CA C 13 57.567 0.000 1 1 . . . . 124 D CA . 16968 3 118 . 1 1 20 20 LEU HA H 1 3.967 0.000 1 1 . . . . 125 L HA . 16968 3 119 . 1 1 20 20 LEU CA C 13 57.907 0.000 1 1 . . . . 125 L CA . 16968 3 120 . 1 1 21 21 LEU HA H 1 4.246 0.000 1 1 . . . . 126 L HA . 16968 3 121 . 1 1 21 21 LEU CA C 13 57.448 0.000 1 1 . . . . 126 L CA . 16968 3 122 . 1 1 22 22 THR HA H 1 4.153 0.000 1 1 . . . . 127 T HA . 16968 3 123 . 1 1 22 22 THR HB H 1 4.367 0.000 1 1 . . . . 127 T HB . 16968 3 124 . 1 1 22 22 THR HG21 H 1 1.389 0.000 1 1 . . . . 127 T HG21 . 16968 3 125 . 1 1 22 22 THR HG22 H 1 1.389 0.000 1 1 . . . . 127 T HG21 . 16968 3 126 . 1 1 22 22 THR HG23 H 1 1.389 0.000 1 1 . . . . 127 T HG21 . 16968 3 127 . 1 1 22 22 THR CA C 13 64.291 0.000 1 1 . . . . 127 T CA . 16968 3 128 . 1 1 22 22 THR CB C 13 69.423 0.000 1 1 . . . . 127 T CB . 16968 3 129 . 1 1 22 22 THR CG2 C 13 21.685 0.000 1 1 . . . . 127 T CG . 16968 3 130 . 1 1 23 23 LEU HA H 1 4.472 0.000 1 1 . . . . 128 L HA . 16968 3 131 . 1 1 23 23 LEU CA C 13 54.602 0.000 1 1 . . . . 128 L CA . 16968 3 132 . 1 1 26 26 TYR HA H 1 4.393 0.000 1 1 . . . . 131 Y HA . 16968 3 133 . 1 1 26 26 TYR CA C 13 58.489 0.000 1 1 . . . . 131 Y CA . 16968 3 134 . 1 1 27 27 GLY HA2 H 1 3.808 0.000 1 2 . . . . 132 G HA2 . 16968 3 135 . 1 1 27 27 GLY HA3 H 1 3.616 0.000 1 2 . . . . 132 G HA3 . 16968 3 136 . 1 1 27 27 GLY CA C 13 45.316 0.008 2 1 . . . . 132 G CA . 16968 3 stop_ save_