################################### # 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 17583 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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-13C HSQC aliphatic' . . . 17583 1 2 '2D 1H-13C HSQC' . . . 17583 1 3 '2D 1H-15N HSQC' . . . 17583 1 5 '3D CBCA(CO)NH' . . . 17583 1 6 '3D HCCH-TOCSY' . . . 17583 1 8 rtm-HNCA . . . 17583 1 9 '3D HNCACB' . . . 17583 1 10 '3D 1H-13C NOESY' . . . 17583 1 12 '3D 1H-15N TOCSY' . . . 17583 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 ASP HA H 1 4.275 0.03 . . . . . A 1 ASP HA . 17583 1 2 . 1 1 1 1 ASP HB2 H 1 2.997 0.03 . . . . . A 1 ASP HB2 . 17583 1 3 . 1 1 1 1 ASP HB3 H 1 3.065 0.03 . . . . . A 1 ASP HB3 . 17583 1 4 . 1 1 1 1 ASP CA C 13 52.447 0.3 . . . . . A 1 ASP CA . 17583 1 5 . 1 1 1 1 ASP CB C 13 37.737 0.3 . . . . . A 1 ASP CB . 17583 1 6 . 1 1 2 2 TRP H H 1 8.943 0.03 . . . . . A 2 TRP H . 17583 1 7 . 1 1 2 2 TRP HA H 1 4.415 0.03 . . . . . A 2 TRP HA . 17583 1 8 . 1 1 2 2 TRP HB2 H 1 3.184 0.03 . . . . . A 2 TRP HB2 . 17583 1 9 . 1 1 2 2 TRP HB3 H 1 3.294 0.03 . . . . . A 2 TRP HB3 . 17583 1 10 . 1 1 2 2 TRP C C 13 173.011 0.3 . . . . . A 2 TRP C . 17583 1 11 . 1 1 2 2 TRP CA C 13 59.562 0.3 . . . . . A 2 TRP CA . 17583 1 12 . 1 1 2 2 TRP CB C 13 29.040 0.3 . . . . . A 2 TRP CB . 17583 1 13 . 1 1 2 2 TRP N N 15 124.885 0.3 . . . . . A 2 TRP N . 17583 1 14 . 1 1 3 3 THR H H 1 7.416 0.03 . . . . . A 3 THR H . 17583 1 15 . 1 1 3 3 THR HA H 1 3.862 0.03 . . . . . A 3 THR HA . 17583 1 16 . 1 1 3 3 THR HB H 1 4.013 0.03 . . . . . A 3 THR HB . 17583 1 17 . 1 1 3 3 THR HG21 H 1 0.742 0.03 . . . . . A 3 THR HG21 . 17583 1 18 . 1 1 3 3 THR HG22 H 1 0.742 0.03 . . . . . A 3 THR HG22 . 17583 1 19 . 1 1 3 3 THR HG23 H 1 0.742 0.03 . . . . . A 3 THR HG23 . 17583 1 20 . 1 1 3 3 THR C C 13 176.563 0.3 . . . . . A 3 THR C . 17583 1 21 . 1 1 3 3 THR CA C 13 63.637 0.3 . . . . . A 3 THR CA . 17583 1 22 . 1 1 3 3 THR CB C 13 68.670 0.3 . . . . . A 3 THR CB . 17583 1 23 . 1 1 3 3 THR CG2 C 13 20.786 0.3 . . . . . A 3 THR CG2 . 17583 1 24 . 1 1 3 3 THR N N 15 110.912 0.3 . . . . . A 3 THR N . 17583 1 25 . 1 1 4 4 CYS H H 1 7.753 0.03 . . . . . A 4 CYS H . 17583 1 26 . 1 1 4 4 CYS HA H 1 4.117 0.03 . . . . . A 4 CYS HA . 17583 1 27 . 1 1 4 4 CYS HB2 H 1 2.633 0.03 . . . . . A 4 CYS HB2 . 17583 1 28 . 1 1 4 4 CYS HB3 H 1 3.247 0.03 . . . . . A 4 CYS HB3 . 17583 1 29 . 1 1 4 4 CYS C C 13 176.371 0.3 . . . . . A 4 CYS C . 17583 1 30 . 1 1 4 4 CYS CA C 13 57.770 0.3 . . . . . A 4 CYS CA . 17583 1 31 . 1 1 4 4 CYS CB C 13 33.484 0.3 . . . . . A 4 CYS CB . 17583 1 32 . 1 1 4 4 CYS N N 15 117.936 0.3 . . . . . A 4 CYS N . 17583 1 33 . 1 1 5 5 TRP H H 1 7.800 0.03 . . . . . A 5 TRP H . 17583 1 34 . 1 1 5 5 TRP HA H 1 4.240 0.03 . . . . . A 5 TRP HA . 17583 1 35 . 1 1 5 5 TRP HB2 H 1 3.153 0.03 . . . . . A 5 TRP HB2 . 17583 1 36 . 1 1 5 5 TRP HB3 H 1 3.239 0.03 . . . . . A 5 TRP HB3 . 17583 1 37 . 1 1 5 5 TRP HE3 H 1 7.508 0.03 . . . . . A 5 TRP HE3 . 17583 1 38 . 1 1 5 5 TRP HZ3 H 1 6.884 0.03 . . . . . A 5 TRP HZ3 . 17583 1 39 . 1 1 5 5 TRP C C 13 175.831 0.3 . . . . . A 5 TRP C . 17583 1 40 . 1 1 5 5 TRP CA C 13 60.127 0.3 . . . . . A 5 TRP CA . 17583 1 41 . 1 1 5 5 TRP CB C 13 28.589 0.3 . . . . . A 5 TRP CB . 17583 1 42 . 1 1 5 5 TRP N N 15 118.457 0.3 . . . . . A 5 TRP N . 17583 1 43 . 1 1 6 6 SER H H 1 7.829 0.03 . . . . . A 6 SER H . 17583 1 44 . 1 1 6 6 SER HA H 1 4.048 0.03 . . . . . A 6 SER HA . 17583 1 45 . 1 1 6 6 SER HB3 H 1 3.709 0.03 . . . . . A 6 SER HB1 . 17583 1 46 . 1 1 6 6 SER HB2 H 1 3.709 0.03 . . . . . A 6 SER HB2 . 17583 1 47 . 1 1 6 6 SER C C 13 177.970 0.3 . . . . . A 6 SER C . 17583 1 48 . 1 1 6 6 SER CA C 13 61.815 0.3 . . . . . A 6 SER CA . 17583 1 49 . 1 1 6 6 SER CB C 13 62.648 0.3 . . . . . A 6 SER CB . 17583 1 50 . 1 1 6 6 SER N N 15 114.289 0.3 . . . . . A 6 SER N . 17583 1 51 . 1 1 7 7 CYS H H 1 7.198 0.03 . . . . . A 7 CYS H . 17583 1 52 . 1 1 7 7 CYS HA H 1 4.022 0.03 . . . . . A 7 CYS HA . 17583 1 53 . 1 1 7 7 CYS HB2 H 1 2.877 0.03 . . . . . A 7 CYS HB2 . 17583 1 54 . 1 1 7 7 CYS HB3 H 1 3.614 0.03 . . . . . A 7 CYS HB3 . 17583 1 55 . 1 1 7 7 CYS C C 13 174.951 0.3 . . . . . A 7 CYS C . 17583 1 56 . 1 1 7 7 CYS CA C 13 57.336 0.3 . . . . . A 7 CYS CA . 17583 1 57 . 1 1 7 7 CYS CB C 13 32.286 0.3 . . . . . A 7 CYS CB . 17583 1 58 . 1 1 7 7 CYS N N 15 117.111 0.3 . . . . . A 7 CYS N . 17583 1 59 . 1 1 8 8 LEU H H 1 7.801 0.03 . . . . . A 8 LEU H . 17583 1 60 . 1 1 8 8 LEU HA H 1 4.033 0.03 . . . . . A 8 LEU HA . 17583 1 61 . 1 1 8 8 LEU HB2 H 1 1.539 0.03 . . . . . A 8 LEU HB2 . 17583 1 62 . 1 1 8 8 LEU HB3 H 1 1.847 0.03 . . . . . A 8 LEU HB3 . 17583 1 63 . 1 1 8 8 LEU HG H 1 1.928 0.03 . . . . . A 8 LEU HG . 17583 1 64 . 1 1 8 8 LEU HD11 H 1 0.999 0.03 . . . . . A 8 LEU HD11 . 17583 1 65 . 1 1 8 8 LEU HD12 H 1 0.999 0.03 . . . . . A 8 LEU HD12 . 17583 1 66 . 1 1 8 8 LEU HD13 H 1 0.999 0.03 . . . . . A 8 LEU HD13 . 17583 1 67 . 1 1 8 8 LEU HD21 H 1 0.924 0.03 . . . . . A 8 LEU HD21 . 17583 1 68 . 1 1 8 8 LEU HD22 H 1 0.924 0.03 . . . . . A 8 LEU HD22 . 17583 1 69 . 1 1 8 8 LEU HD23 H 1 0.924 0.03 . . . . . A 8 LEU HD23 . 17583 1 70 . 1 1 8 8 LEU C C 13 174.628 0.3 . . . . . A 8 LEU C . 17583 1 71 . 1 1 8 8 LEU CA C 13 57.653 0.3 . . . . . A 8 LEU CA . 17583 1 72 . 1 1 8 8 LEU CB C 13 42.110 0.3 . . . . . A 8 LEU CB . 17583 1 73 . 1 1 8 8 LEU CG C 13 27.545 0.3 . . . . . A 8 LEU CG . 17583 1 74 . 1 1 8 8 LEU CD1 C 13 24.639 0.3 . . . . . A 8 LEU CD1 . 17583 1 75 . 1 1 8 8 LEU CD2 C 13 23.213 0.3 . . . . . A 8 LEU CD2 . 17583 1 76 . 1 1 8 8 LEU N N 15 119.586 0.3 . . . . . A 8 LEU N . 17583 1 77 . 1 1 9 9 VAL H H 1 7.743 0.03 . . . . . A 9 VAL H . 17583 1 78 . 1 1 9 9 VAL HA H 1 3.769 0.03 . . . . . A 9 VAL HA . 17583 1 79 . 1 1 9 9 VAL HB H 1 2.176 0.03 . . . . . A 9 VAL HB . 17583 1 80 . 1 1 9 9 VAL HG11 H 1 1.042 0.03 . . . . . A 9 VAL HG11 . 17583 1 81 . 1 1 9 9 VAL HG12 H 1 1.042 0.03 . . . . . A 9 VAL HG12 . 17583 1 82 . 1 1 9 9 VAL HG13 H 1 1.042 0.03 . . . . . A 9 VAL HG13 . 17583 1 83 . 1 1 9 9 VAL HG21 H 1 1.001 0.03 . . . . . A 9 VAL HG21 . 17583 1 84 . 1 1 9 9 VAL HG22 H 1 1.001 0.03 . . . . . A 9 VAL HG22 . 17583 1 85 . 1 1 9 9 VAL HG23 H 1 1.001 0.03 . . . . . A 9 VAL HG23 . 17583 1 86 . 1 1 9 9 VAL C C 13 178.641 0.3 . . . . . A 9 VAL C . 17583 1 87 . 1 1 9 9 VAL CA C 13 64.704 0.3 . . . . . A 9 VAL CA . 17583 1 88 . 1 1 9 9 VAL CB C 13 31.587 0.3 . . . . . A 9 VAL CB . 17583 1 89 . 1 1 9 9 VAL CG1 C 13 20.829 0.3 . . . . . A 9 VAL CG1 . 17583 1 90 . 1 1 9 9 VAL CG2 C 13 19.763 0.3 . . . . . A 9 VAL CG2 . 17583 1 91 . 1 1 9 9 VAL N N 15 115.037 0.3 . . . . . A 9 VAL N . 17583 1 92 . 1 1 10 10 CYS H H 1 7.243 0.03 . . . . . A 10 CYS H . 17583 1 93 . 1 1 10 10 CYS HA H 1 4.039 0.03 . . . . . A 10 CYS HA . 17583 1 94 . 1 1 10 10 CYS HB2 H 1 2.801 0.03 . . . . . A 10 CYS HB2 . 17583 1 95 . 1 1 10 10 CYS HB3 H 1 3.671 0.03 . . . . . A 10 CYS HB3 . 17583 1 96 . 1 1 10 10 CYS C C 13 176.537 0.3 . . . . . A 10 CYS C . 17583 1 97 . 1 1 10 10 CYS CA C 13 56.917 0.3 . . . . . A 10 CYS CA . 17583 1 98 . 1 1 10 10 CYS CB C 13 31.993 0.3 . . . . . A 10 CYS CB . 17583 1 99 . 1 1 10 10 CYS N N 15 117.287 0.3 . . . . . A 10 CYS N . 17583 1 100 . 1 1 11 11 ALA H H 1 7.878 0.03 . . . . . A 11 ALA H . 17583 1 101 . 1 1 11 11 ALA HA H 1 3.984 0.03 . . . . . A 11 ALA HA . 17583 1 102 . 1 1 11 11 ALA HB1 H 1 1.417 0.03 . . . . . A 11 ALA HB1 . 17583 1 103 . 1 1 11 11 ALA HB2 H 1 1.417 0.03 . . . . . A 11 ALA HB2 . 17583 1 104 . 1 1 11 11 ALA HB3 H 1 1.417 0.03 . . . . . A 11 ALA HB3 . 17583 1 105 . 1 1 11 11 ALA C C 13 174.565 0.3 . . . . . A 11 ALA C . 17583 1 106 . 1 1 11 11 ALA CA C 13 54.187 0.3 . . . . . A 11 ALA CA . 17583 1 107 . 1 1 11 11 ALA CB C 13 17.635 0.3 . . . . . A 11 ALA CB . 17583 1 108 . 1 1 11 11 ALA N N 15 120.225 0.3 . . . . . A 11 ALA N . 17583 1 109 . 1 1 12 12 ALA H H 1 7.761 0.03 . . . . . A 12 ALA H . 17583 1 110 . 1 1 12 12 ALA HA H 1 4.115 0.03 . . . . . A 12 ALA HA . 17583 1 111 . 1 1 12 12 ALA HB1 H 1 1.404 0.03 . . . . . A 12 ALA HB1 . 17583 1 112 . 1 1 12 12 ALA HB2 H 1 1.404 0.03 . . . . . A 12 ALA HB2 . 17583 1 113 . 1 1 12 12 ALA HB3 H 1 1.404 0.03 . . . . . A 12 ALA HB3 . 17583 1 114 . 1 1 12 12 ALA C C 13 177.085 0.3 . . . . . A 12 ALA C . 17583 1 115 . 1 1 12 12 ALA CA C 13 53.016 0.3 . . . . . A 12 ALA CA . 17583 1 116 . 1 1 12 12 ALA CB C 13 17.868 0.3 . . . . . A 12 ALA CB . 17583 1 117 . 1 1 12 12 ALA N N 15 116.658 0.3 . . . . . A 12 ALA N . 17583 1 118 . 1 1 13 13 CYS H H 1 7.216 0.03 . . . . . A 13 CYS H . 17583 1 119 . 1 1 13 13 CYS HA H 1 4.213 0.03 . . . . . A 13 CYS HA . 17583 1 120 . 1 1 13 13 CYS HB2 H 1 3.012 0.03 . . . . . A 13 CYS HB2 . 17583 1 121 . 1 1 13 13 CYS HB3 H 1 3.484 0.03 . . . . . A 13 CYS HB3 . 17583 1 122 . 1 1 13 13 CYS C C 13 177.660 0.3 . . . . . A 13 CYS C . 17583 1 123 . 1 1 13 13 CYS CA C 13 55.902 0.3 . . . . . A 13 CYS CA . 17583 1 124 . 1 1 13 13 CYS CB C 13 32.403 0.3 . . . . . A 13 CYS CB . 17583 1 125 . 1 1 13 13 CYS N N 15 116.103 0.3 . . . . . A 13 CYS N . 17583 1 126 . 1 1 14 14 SER HA H 1 4.082 0.03 . . . . . A 14 SER HA . 17583 1 127 . 1 1 14 14 SER HB3 H 1 3.831 0.03 . . . . . A 14 SER HB1 . 17583 1 128 . 1 1 14 14 SER HB2 H 1 3.772 0.03 . . . . . A 14 SER HB2 . 17583 1 129 . 1 1 14 14 SER CA C 13 58.706 0.3 . . . . . A 14 SER CA . 17583 1 130 . 1 1 14 14 SER CB C 13 63.625 0.3 . . . . . A 14 SER CB . 17583 1 131 . 1 1 15 15 VAL H H 1 7.892 0.03 . . . . . A 15 VAL H . 17583 1 132 . 1 1 15 15 VAL HA H 1 4.002 0.03 . . . . . A 15 VAL HA . 17583 1 133 . 1 1 15 15 VAL HB H 1 2.068 0.03 . . . . . A 15 VAL HB . 17583 1 134 . 1 1 15 15 VAL HG11 H 1 0.923 0.03 . . . . . A 15 VAL HG11 . 17583 1 135 . 1 1 15 15 VAL HG12 H 1 0.923 0.03 . . . . . A 15 VAL HG12 . 17583 1 136 . 1 1 15 15 VAL HG13 H 1 0.923 0.03 . . . . . A 15 VAL HG13 . 17583 1 137 . 1 1 15 15 VAL HG21 H 1 0.891 0.03 . . . . . A 15 VAL HG21 . 17583 1 138 . 1 1 15 15 VAL HG22 H 1 0.891 0.03 . . . . . A 15 VAL HG22 . 17583 1 139 . 1 1 15 15 VAL HG23 H 1 0.891 0.03 . . . . . A 15 VAL HG23 . 17583 1 140 . 1 1 15 15 VAL C C 13 174.575 0.3 . . . . . A 15 VAL C . 17583 1 141 . 1 1 15 15 VAL CA C 13 63.652 0.3 . . . . . A 15 VAL CA . 17583 1 142 . 1 1 15 15 VAL CB C 13 32.404 0.3 . . . . . A 15 VAL CB . 17583 1 143 . 1 1 15 15 VAL CG1 C 13 20.965 0.3 . . . . . A 15 VAL CG1 . 17583 1 144 . 1 1 15 15 VAL CG2 C 13 19.950 0.3 . . . . . A 15 VAL CG2 . 17583 1 145 . 1 1 15 15 VAL N N 15 116.083 0.3 . . . . . A 15 VAL N . 17583 1 146 . 1 1 16 16 GLU H H 1 7.943 0.03 . . . . . A 16 GLU H . 17583 1 147 . 1 1 16 16 GLU HA H 1 4.292 0.03 . . . . . A 16 GLU HA . 17583 1 148 . 1 1 16 16 GLU HB2 H 1 1.909 0.03 . . . . . A 16 GLU HB2 . 17583 1 149 . 1 1 16 16 GLU HB3 H 1 2.245 0.03 . . . . . A 16 GLU HB3 . 17583 1 150 . 1 1 16 16 GLU HG2 H 1 2.434 0.03 . . . . . A 16 GLU HG2 . 17583 1 151 . 1 1 16 16 GLU HG3 H 1 2.434 0.03 . . . . . A 16 GLU HG3 . 17583 1 152 . 1 1 16 16 GLU C C 13 175.097 0.3 . . . . . A 16 GLU C . 17583 1 153 . 1 1 16 16 GLU CA C 13 55.540 0.3 . . . . . A 16 GLU CA . 17583 1 154 . 1 1 16 16 GLU CB C 13 27.546 0.3 . . . . . A 16 GLU CB . 17583 1 155 . 1 1 16 16 GLU CG C 13 32.090 0.3 . . . . . A 16 GLU CG . 17583 1 156 . 1 1 16 16 GLU N N 15 118.503 0.3 . . . . . A 16 GLU N . 17583 1 157 . 1 1 17 17 LEU H H 1 7.757 0.03 . . . . . A 17 LEU H . 17583 1 158 . 1 1 17 17 LEU HA H 1 4.071 0.03 . . . . . A 17 LEU HA . 17583 1 159 . 1 1 17 17 LEU HB2 H 1 1.453 0.03 . . . . . A 17 LEU HB2 . 17583 1 160 . 1 1 17 17 LEU HB3 H 1 1.720 0.03 . . . . . A 17 LEU HB3 . 17583 1 161 . 1 1 17 17 LEU HG H 1 1.612 0.03 . . . . . A 17 LEU HG . 17583 1 162 . 1 1 17 17 LEU HD11 H 1 0.825 0.03 . . . . . A 17 LEU HD11 . 17583 1 163 . 1 1 17 17 LEU HD12 H 1 0.825 0.03 . . . . . A 17 LEU HD12 . 17583 1 164 . 1 1 17 17 LEU HD13 H 1 0.825 0.03 . . . . . A 17 LEU HD13 . 17583 1 165 . 1 1 17 17 LEU HD21 H 1 0.772 0.03 . . . . . A 17 LEU HD21 . 17583 1 166 . 1 1 17 17 LEU HD22 H 1 0.772 0.03 . . . . . A 17 LEU HD22 . 17583 1 167 . 1 1 17 17 LEU HD23 H 1 0.772 0.03 . . . . . A 17 LEU HD23 . 17583 1 168 . 1 1 17 17 LEU CA C 13 57.730 0.3 . . . . . A 17 LEU CA . 17583 1 169 . 1 1 17 17 LEU CB C 13 42.156 0.3 . . . . . A 17 LEU CB . 17583 1 170 . 1 1 17 17 LEU CG C 13 26.731 0.3 . . . . . A 17 LEU CG . 17583 1 171 . 1 1 17 17 LEU CD1 C 13 24.726 0.3 . . . . . A 17 LEU CD1 . 17583 1 172 . 1 1 17 17 LEU CD2 C 13 22.840 0.3 . . . . . A 17 LEU CD2 . 17583 1 173 . 1 1 17 17 LEU N N 15 117.302 0.3 . . . . . A 17 LEU N . 17583 1 174 . 1 1 18 18 LEU H H 1 8.389 0.03 . . . . . A 18 LEU H . 17583 1 175 . 1 1 18 18 LEU HA H 1 3.909 0.03 . . . . . A 18 LEU HA . 17583 1 176 . 1 1 18 18 LEU HB2 H 1 1.592 0.03 . . . . . A 18 LEU HB2 . 17583 1 177 . 1 1 18 18 LEU HB3 H 1 1.607 0.03 . . . . . A 18 LEU HB3 . 17583 1 178 . 1 1 18 18 LEU HG H 1 1.670 0.03 . . . . . A 18 LEU HG . 17583 1 179 . 1 1 18 18 LEU HD11 H 1 0.886 0.03 . . . . . A 18 LEU HD11 . 17583 1 180 . 1 1 18 18 LEU HD12 H 1 0.886 0.03 . . . . . A 18 LEU HD12 . 17583 1 181 . 1 1 18 18 LEU HD13 H 1 0.886 0.03 . . . . . A 18 LEU HD13 . 17583 1 182 . 1 1 18 18 LEU HD21 H 1 0.826 0.03 . . . . . A 18 LEU HD21 . 17583 1 183 . 1 1 18 18 LEU HD22 H 1 0.826 0.03 . . . . . A 18 LEU HD22 . 17583 1 184 . 1 1 18 18 LEU HD23 H 1 0.826 0.03 . . . . . A 18 LEU HD23 . 17583 1 185 . 1 1 18 18 LEU C C 13 177.907 0.3 . . . . . A 18 LEU C . 17583 1 186 . 1 1 18 18 LEU CA C 13 58.231 0.3 . . . . . A 18 LEU CA . 17583 1 187 . 1 1 18 18 LEU CB C 13 40.987 0.3 . . . . . A 18 LEU CB . 17583 1 188 . 1 1 18 18 LEU CG C 13 27.089 0.3 . . . . . A 18 LEU CG . 17583 1 189 . 1 1 18 18 LEU CD1 C 13 23.799 0.3 . . . . . A 18 LEU CD1 . 17583 1 190 . 1 1 18 18 LEU CD2 C 13 23.604 0.3 . . . . . A 18 LEU CD2 . 17583 1 191 . 1 1 18 18 LEU N N 15 121.981 0.3 . . . . . A 18 LEU N . 17583 1 192 . 1 1 19 19 DSG HB3 H 1 3.128 0.03 . . . . . . 19 DAS HB3 . 17583 1 193 . 1 1 19 19 DSG C C 13 177.664 0.3 . . . . . A 19 DSG C . 17583 1 194 . 1 1 19 19 DSG CA C 13 67.093 0.3 . . . . . A 19 DSG CA . 17583 1 195 . 1 1 19 19 DSG CB C 13 41.150 0.3 . . . . . A 19 DSG CB . 17583 1 196 . 1 1 19 19 DSG H H 1 8.283 0.03 . . . . . A 19 DSG H . 17583 1 197 . 1 1 19 19 DSG HB2 H 1 3.231 0.03 . . . . . A 19 DSG HB2 . 17583 1 198 . 1 1 19 19 DSG HD21 H 1 7.787 0.03 . . . . . A 19 DSG HD21 . 17583 1 199 . 1 1 19 19 DSG HD22 H 1 6.864 0.03 . . . . . A 19 DSG HD22 . 17583 1 200 . 1 1 19 19 DSG N N 15 119.193 0.3 . . . . . A 19 DSG N . 17583 1 201 . 1 1 19 19 DSG ND2 N 15 113.270 0.3 . . . . . A 19 DSG ND2 . 17583 1 202 . 1 1 20 20 LEU HA H 1 4.033 0.03 . . . . . A 20 LEU HA . 17583 1 203 . 1 1 20 20 LEU HB2 H 1 1.383 0.03 . . . . . A 20 LEU HB2 . 17583 1 204 . 1 1 20 20 LEU HB3 H 1 1.840 0.03 . . . . . A 20 LEU HB3 . 17583 1 205 . 1 1 20 20 LEU HG H 1 1.837 0.03 . . . . . A 20 LEU HG . 17583 1 206 . 1 1 20 20 LEU HD11 H 1 0.871 0.03 . . . . . A 20 LEU HD11 . 17583 1 207 . 1 1 20 20 LEU HD12 H 1 0.871 0.03 . . . . . A 20 LEU HD12 . 17583 1 208 . 1 1 20 20 LEU HD13 H 1 0.871 0.03 . . . . . A 20 LEU HD13 . 17583 1 209 . 1 1 20 20 LEU HD21 H 1 0.834 0.03 . . . . . A 20 LEU HD21 . 17583 1 210 . 1 1 20 20 LEU HD22 H 1 0.834 0.03 . . . . . A 20 LEU HD22 . 17583 1 211 . 1 1 20 20 LEU HD23 H 1 0.834 0.03 . . . . . A 20 LEU HD23 . 17583 1 212 . 1 1 20 20 LEU CA C 13 57.803 0.3 . . . . . A 20 LEU CA . 17583 1 213 . 1 1 20 20 LEU CB C 13 41.855 0.3 . . . . . A 20 LEU CB . 17583 1 214 . 1 1 20 20 LEU CG C 13 27.011 0.3 . . . . . A 20 LEU CG . 17583 1 215 . 1 1 20 20 LEU CD1 C 13 25.430 0.3 . . . . . A 20 LEU CD1 . 17583 1 216 . 1 1 20 20 LEU CD2 C 13 22.027 0.3 . . . . . A 20 LEU CD2 . 17583 1 217 . 1 1 21 21 VAL H H 1 7.706 0.03 . . . . . A 21 VAL H . 17583 1 218 . 1 1 21 21 VAL HA H 1 3.733 0.03 . . . . . A 21 VAL HA . 17583 1 219 . 1 1 21 21 VAL HB H 1 2.947 0.03 . . . . . A 21 VAL HB . 17583 1 220 . 1 1 21 21 VAL HG11 H 1 1.075 0.03 . . . . . A 21 VAL HG11 . 17583 1 221 . 1 1 21 21 VAL HG12 H 1 1.075 0.03 . . . . . A 21 VAL HG12 . 17583 1 222 . 1 1 21 21 VAL HG13 H 1 1.075 0.03 . . . . . A 21 VAL HG13 . 17583 1 223 . 1 1 21 21 VAL HG21 H 1 1.003 0.03 . . . . . A 21 VAL HG21 . 17583 1 224 . 1 1 21 21 VAL HG22 H 1 1.003 0.03 . . . . . A 21 VAL HG22 . 17583 1 225 . 1 1 21 21 VAL HG23 H 1 1.003 0.03 . . . . . A 21 VAL HG23 . 17583 1 226 . 1 1 21 21 VAL C C 13 178.619 0.3 . . . . . A 21 VAL C . 17583 1 227 . 1 1 21 21 VAL CA C 13 65.516 0.3 . . . . . A 21 VAL CA . 17583 1 228 . 1 1 21 21 VAL CB C 13 31.690 0.3 . . . . . A 21 VAL CB . 17583 1 229 . 1 1 21 21 VAL CG1 C 13 20.844 0.3 . . . . . A 21 VAL CG1 . 17583 1 230 . 1 1 21 21 VAL CG2 C 13 20.727 0.3 . . . . . A 21 VAL CG2 . 17583 1 231 . 1 1 21 21 VAL N N 15 117.016 0.3 . . . . . A 21 VAL N . 17583 1 232 . 1 1 22 22 DTH C C 13 176.519 0.3 . . . . . A 22 DTH C . 17583 1 233 . 1 1 22 22 DTH CA C 13 72.363 0.3 . . . . . A 22 DTH CA . 17583 1 234 . 1 1 22 22 DTH CB C 13 71.531 0.3 . . . . . A 22 DTH CB . 17583 1 235 . 1 1 22 22 DTH CG2 C 13 18.909 0.3 . . . . . A 22 DTH CG2 . 17583 1 236 . 1 1 22 22 DTH H H 1 8.374 0.03 . . . . . A 22 DTH H . 17583 1 237 . 1 1 22 22 DTH HB H 1 4.804 0.03 . . . . . A 22 DTH HB . 17583 1 238 . 1 1 22 22 DTH HG21 H 1 1.162 0.03 . . . . . . 22 DTH HG2 . 17583 1 239 . 1 1 22 22 DTH HG22 H 1 1.162 0.03 . . . . . . 22 DTH HG2 . 17583 1 240 . 1 1 22 22 DTH HG23 H 1 1.162 0.03 . . . . . . 22 DTH HG2 . 17583 1 241 . 1 1 22 22 DTH N N 15 123.631 0.3 . . . . . A 22 DTH N . 17583 1 242 . 1 1 23 23 ALA H H 1 8.252 0.03 . . . . . A 23 ALA H . 17583 1 243 . 1 1 23 23 ALA HA H 1 4.058 0.03 . . . . . A 23 ALA HA . 17583 1 244 . 1 1 23 23 ALA HB1 H 1 1.435 0.03 . . . . . A 23 ALA HB1 . 17583 1 245 . 1 1 23 23 ALA HB2 H 1 1.435 0.03 . . . . . A 23 ALA HB2 . 17583 1 246 . 1 1 23 23 ALA HB3 H 1 1.435 0.03 . . . . . A 23 ALA HB3 . 17583 1 247 . 1 1 23 23 ALA C C 13 175.083 0.3 . . . . . A 23 ALA C . 17583 1 248 . 1 1 23 23 ALA CA C 13 54.754 0.3 . . . . . A 23 ALA CA . 17583 1 249 . 1 1 23 23 ALA CB C 13 18.184 0.3 . . . . . A 23 ALA CB . 17583 1 250 . 1 1 23 23 ALA N N 15 123.960 0.3 . . . . . A 23 ALA N . 17583 1 251 . 1 1 24 24 ALA H H 1 7.771 0.03 . . . . . A 24 ALA H . 17583 1 252 . 1 1 24 24 ALA HA H 1 3.939 0.03 . . . . . A 24 ALA HA . 17583 1 253 . 1 1 24 24 ALA HB1 H 1 1.445 0.03 . . . . . A 24 ALA HB1 . 17583 1 254 . 1 1 24 24 ALA HB2 H 1 1.445 0.03 . . . . . A 24 ALA HB2 . 17583 1 255 . 1 1 24 24 ALA HB3 H 1 1.445 0.03 . . . . . A 24 ALA HB3 . 17583 1 256 . 1 1 24 24 ALA C C 13 178.065 0.3 . . . . . A 24 ALA C . 17583 1 257 . 1 1 24 24 ALA CA C 13 55.239 0.3 . . . . . A 24 ALA CA . 17583 1 258 . 1 1 24 24 ALA CB C 13 18.032 0.3 . . . . . A 24 ALA CB . 17583 1 259 . 1 1 24 24 ALA N N 15 120.520 0.3 . . . . . A 24 ALA N . 17583 1 260 . 1 1 25 25 DTH C C 13 177.783 0.3 . . . . . A 25 DTH C . 17583 1 261 . 1 1 25 25 DTH CA C 13 72.429 0.3 . . . . . A 25 DTH CA . 17583 1 262 . 1 1 25 25 DTH CB C 13 70.907 0.3 . . . . . A 25 DTH CB . 17583 1 263 . 1 1 25 25 DTH CG2 C 13 18.320 0.3 . . . . . A 25 DTH CG2 . 17583 1 264 . 1 1 25 25 DTH H H 1 8.548 0.03 . . . . . A 25 DTH H . 17583 1 265 . 1 1 25 25 DTH HB H 1 4.875 0.03 . . . . . A 25 DTH HB . 17583 1 266 . 1 1 25 25 DTH N N 15 120.364 0.3 . . . . . A 25 DTH N . 17583 1 267 . 1 1 26 26 GLY H H 1 8.150 0.03 . . . . . A 26 GLY H . 17583 1 268 . 1 1 26 26 GLY HA2 H 1 3.724 0.03 . . . . . A 26 GLY HA2 . 17583 1 269 . 1 1 26 26 GLY HA3 H 1 3.912 0.03 . . . . . A 26 GLY HA3 . 17583 1 270 . 1 1 26 26 GLY C C 13 175.448 0.3 . . . . . A 26 GLY C . 17583 1 271 . 1 1 26 26 GLY CA C 13 46.345 0.3 . . . . . A 26 GLY CA . 17583 1 272 . 1 1 26 26 GLY N N 15 108.183 0.3 . . . . . A 26 GLY N . 17583 1 273 . 1 1 27 27 ALA H H 1 7.720 0.03 . . . . . A 27 ALA H . 17583 1 274 . 1 1 27 27 ALA HA H 1 3.928 0.03 . . . . . A 27 ALA HA . 17583 1 275 . 1 1 27 27 ALA HB1 H 1 1.423 0.03 . . . . . A 27 ALA HB1 . 17583 1 276 . 1 1 27 27 ALA HB2 H 1 1.423 0.03 . . . . . A 27 ALA HB2 . 17583 1 277 . 1 1 27 27 ALA HB3 H 1 1.423 0.03 . . . . . A 27 ALA HB3 . 17583 1 278 . 1 1 27 27 ALA C C 13 174.036 0.3 . . . . . A 27 ALA C . 17583 1 279 . 1 1 27 27 ALA CA C 13 55.600 0.3 . . . . . A 27 ALA CA . 17583 1 280 . 1 1 27 27 ALA CB C 13 17.893 0.3 . . . . . A 27 ALA CB . 17583 1 281 . 1 1 27 27 ALA N N 15 124.798 0.3 . . . . . A 27 ALA N . 17583 1 282 . 1 1 28 28 DSN C C 13 178.135 0.3 . . . . . A 28 DSN C . 17583 1 283 . 1 1 28 28 DSN CA C 13 72.672 0.3 . . . . . A 28 DSN CA . 17583 1 284 . 1 1 28 28 DSN CB C 13 65.273 0.3 . . . . . A 28 DSN CB . 17583 1 285 . 1 1 28 28 DSN H H 1 8.066 0.03 . . . . . A 28 DSN H . 17583 1 286 . 1 1 28 28 DSN HB2 H 1 4.336 0.03 . . . . . A 28 DSN HB2 . 17583 1 287 . 1 1 28 28 DSN HB3 H 1 3.930 0.03 . . . . . A 28 DSN HB3 . 17583 1 288 . 1 1 28 28 DSN N N 15 116.425 0.3 . . . . . A 28 DSN N . 17583 1 289 . 1 1 29 29 THR H H 1 7.783 0.03 . . . . . A 29 THR H . 17583 1 290 . 1 1 29 29 THR HA H 1 3.766 0.03 . . . . . A 29 THR HA . 17583 1 291 . 1 1 29 29 THR HB H 1 3.890 0.03 . . . . . A 29 THR HB . 17583 1 292 . 1 1 29 29 THR HG21 H 1 0.138 0.03 . . . . . A 29 THR HG21 . 17583 1 293 . 1 1 29 29 THR HG22 H 1 0.138 0.03 . . . . . A 29 THR HG22 . 17583 1 294 . 1 1 29 29 THR HG23 H 1 0.138 0.03 . . . . . A 29 THR HG23 . 17583 1 295 . 1 1 29 29 THR C C 13 172.773 0.3 . . . . . A 29 THR C . 17583 1 296 . 1 1 29 29 THR CA C 13 63.882 0.3 . . . . . A 29 THR CA . 17583 1 297 . 1 1 29 29 THR CB C 13 69.129 0.3 . . . . . A 29 THR CB . 17583 1 298 . 1 1 29 29 THR CG2 C 13 20.505 0.3 . . . . . A 29 THR CG2 . 17583 1 299 . 1 1 29 29 THR N N 15 112.945 0.3 . . . . . A 29 THR N . 17583 1 300 . 1 1 30 30 ALA H H 1 7.469 0.03 . . . . . A 30 ALA H . 17583 1 301 . 1 1 30 30 ALA HA H 1 4.246 0.03 . . . . . A 30 ALA HA . 17583 1 302 . 1 1 30 30 ALA HB1 H 1 1.319 0.03 . . . . . A 30 ALA HB1 . 17583 1 303 . 1 1 30 30 ALA HB2 H 1 1.319 0.03 . . . . . A 30 ALA HB2 . 17583 1 304 . 1 1 30 30 ALA HB3 H 1 1.319 0.03 . . . . . A 30 ALA HB3 . 17583 1 305 . 1 1 30 30 ALA C C 13 173.587 0.3 . . . . . A 30 ALA C . 17583 1 306 . 1 1 30 30 ALA CA C 13 52.160 0.3 . . . . . A 30 ALA CA . 17583 1 307 . 1 1 30 30 ALA CB C 13 18.791 0.3 . . . . . A 30 ALA CB . 17583 1 308 . 1 1 30 30 ALA N N 15 122.010 0.3 . . . . . A 30 ALA N . 17583 1 309 . 1 1 31 31 SER H H 1 7.475 0.03 . . . . . A 31 SER H . 17583 1 310 . 1 1 31 31 SER HA H 1 4.387 0.03 . . . . . A 31 SER HA . 17583 1 311 . 1 1 31 31 SER HB3 H 1 3.829 0.03 . . . . . A 31 SER HB1 . 17583 1 312 . 1 1 31 31 SER HB2 H 1 3.705 0.03 . . . . . A 31 SER HB2 . 17583 1 313 . 1 1 31 31 SER C C 13 175.964 0.3 . . . . . A 31 SER C . 17583 1 314 . 1 1 31 31 SER CA C 13 57.415 0.3 . . . . . A 31 SER CA . 17583 1 315 . 1 1 31 31 SER CB C 13 64.222 0.3 . . . . . A 31 SER CB . 17583 1 316 . 1 1 31 31 SER N N 15 111.395 0.3 . . . . . A 31 SER N . 17583 1 stop_ save_