################################### # 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 19611 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $Kal-sortase . 19611 1 2 '2D 1H-1H TOCSY' 1 $Kal-sortase . 19611 1 5 '2D 1H-13C HSQC' 1 $Kal-sortase . 19611 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 GLY HA2 H 1 4.005 0.004 . . . . . A 1 GLY HA2 . 19611 1 2 . 1 1 1 1 GLY HA3 H 1 4.005 0.004 . . . . . A 1 GLY HA3 . 19611 1 3 . 1 1 1 1 GLY H H 1 4.005 0.004 . . . . . A 1 GLY H . 19611 1 4 . 1 1 2 2 GLY H H 1 8.491 0.002 . . . . . A 2 GLY H . 19611 1 5 . 1 1 2 2 GLY HA2 H 1 4.176 0.004 . . . . . A 2 GLY HA2 . 19611 1 6 . 1 1 2 2 GLY HA3 H 1 4.176 0.004 . . . . . A 2 GLY HA3 . 19611 1 7 . 1 1 3 3 GLY H H 1 8.350 0.039 . . . . . A 3 GLY H . 19611 1 8 . 1 1 3 3 GLY HA2 H 1 4.003 0.007 . . . . . A 3 GLY HA2 . 19611 1 9 . 1 1 3 3 GLY HA3 H 1 4.003 0.007 . . . . . A 3 GLY HA3 . 19611 1 10 . 1 1 4 4 CYS H H 1 8.401 0.001 . . . . . A 4 CYS H . 19611 1 11 . 1 1 4 4 CYS HA H 1 4.668 0.005 . . . . . A 4 CYS HA . 19611 1 12 . 1 1 4 4 CYS HB2 H 1 2.975 0.012 . . . . . A 4 CYS HB2 . 19611 1 13 . 1 1 4 4 CYS HB3 H 1 3.108 0.007 . . . . . A 4 CYS HB3 . 19611 1 14 . 1 1 4 4 CYS CA C 13 56.829 0.000 . . . . . A 4 CYS CA . 19611 1 15 . 1 1 4 4 CYS CB C 13 45.748 0.007 . . . . . A 4 CYS CB . 19611 1 16 . 1 1 5 5 GLY H H 1 8.535 0.003 . . . . . A 5 GLY H . 19611 1 17 . 1 1 5 5 GLY HA2 H 1 3.937 0.005 . . . . . A 5 GLY HA2 . 19611 1 18 . 1 1 5 5 GLY HA3 H 1 3.791 0.002 . . . . . A 5 GLY HA3 . 19611 1 19 . 1 1 5 5 GLY CA C 13 46.417 0.000 . . . . . A 5 GLY CA . 19611 1 20 . 1 1 6 6 GLU H H 1 7.723 0.005 . . . . . A 6 GLU H . 19611 1 21 . 1 1 6 6 GLU HA H 1 4.641 0.005 . . . . . A 6 GLU HA . 19611 1 22 . 1 1 6 6 GLU HB2 H 1 1.914 0.006 . . . . . A 6 GLU HB2 . 19611 1 23 . 1 1 6 6 GLU HB3 H 1 1.914 0.006 . . . . . A 6 GLU HB3 . 19611 1 24 . 1 1 6 6 GLU HG2 H 1 2.352 0.009 . . . . . A 6 GLU HG2 . 19611 1 25 . 1 1 6 6 GLU HG3 H 1 2.426 0.031 . . . . . A 6 GLU HG3 . 19611 1 26 . 1 1 6 6 GLU CB C 13 32.152 0.000 . . . . . A 6 GLU CB . 19611 1 27 . 1 1 6 6 GLU CG C 13 35.759 0.000 . . . . . A 6 GLU CG . 19611 1 28 . 1 1 7 7 THR H H 1 8.525 0.003 . . . . . A 7 THR H . 19611 1 29 . 1 1 7 7 THR HA H 1 4.541 0.002 . . . . . A 7 THR HA . 19611 1 30 . 1 1 7 7 THR HB H 1 4.326 0.012 . . . . . A 7 THR HB . 19611 1 31 . 1 1 7 7 THR HG21 H 1 1.170 0.012 . . . . . A 7 THR HG21 . 19611 1 32 . 1 1 7 7 THR HG22 H 1 1.170 0.012 . . . . . A 7 THR HG22 . 19611 1 33 . 1 1 7 7 THR HG23 H 1 1.170 0.012 . . . . . A 7 THR HG23 . 19611 1 34 . 1 1 7 7 THR CA C 13 60.757 0.000 . . . . . A 7 THR CA . 19611 1 35 . 1 1 7 7 THR CB C 13 70.536 0.000 . . . . . A 7 THR CB . 19611 1 36 . 1 1 7 7 THR CG2 C 13 21.925 0.000 . . . . . A 7 THR CG2 . 19611 1 37 . 1 1 8 8 CYS H H 1 8.250 0.003 . . . . . A 8 CYS H . 19611 1 38 . 1 1 8 8 CYS HA H 1 4.966 0.009 . . . . . A 8 CYS HA . 19611 1 39 . 1 1 8 8 CYS HB2 H 1 2.881 0.008 . . . . . A 8 CYS HB2 . 19611 1 40 . 1 1 8 8 CYS HB3 H 1 3.181 0.005 . . . . . A 8 CYS HB3 . 19611 1 41 . 1 1 8 8 CYS CA C 13 54.658 0.000 . . . . . A 8 CYS CA . 19611 1 42 . 1 1 8 8 CYS CB C 13 47.473 0.005 . . . . . A 8 CYS CB . 19611 1 43 . 1 1 9 9 VAL H H 1 8.553 0.005 . . . . . A 9 VAL H . 19611 1 44 . 1 1 9 9 VAL HA H 1 3.837 0.003 . . . . . A 9 VAL HA . 19611 1 45 . 1 1 9 9 VAL HB H 1 2.067 0.007 . . . . . A 9 VAL HB . 19611 1 46 . 1 1 9 9 VAL HG11 H 1 1.047 0.006 . . . . . A 9 VAL HG11 . 19611 1 47 . 1 1 9 9 VAL HG12 H 1 1.047 0.006 . . . . . A 9 VAL HG12 . 19611 1 48 . 1 1 9 9 VAL HG13 H 1 1.047 0.006 . . . . . A 9 VAL HG13 . 19611 1 49 . 1 1 9 9 VAL HG21 H 1 0.954 0.008 . . . . . A 9 VAL HG21 . 19611 1 50 . 1 1 9 9 VAL HG22 H 1 0.954 0.008 . . . . . A 9 VAL HG22 . 19611 1 51 . 1 1 9 9 VAL HG23 H 1 0.954 0.008 . . . . . A 9 VAL HG23 . 19611 1 52 . 1 1 9 9 VAL CA C 13 65.351 0.000 . . . . . A 9 VAL CA . 19611 1 53 . 1 1 9 9 VAL CB C 13 31.941 0.000 . . . . . A 9 VAL CB . 19611 1 54 . 1 1 9 9 VAL CG1 C 13 21.350 0.000 . . . . . A 9 VAL CG1 . 19611 1 55 . 1 1 9 9 VAL CG2 C 13 22.060 0.000 . . . . . A 9 VAL CG2 . 19611 1 56 . 1 1 10 10 GLY H H 1 8.696 0.002 . . . . . A 10 GLY H . 19611 1 57 . 1 1 10 10 GLY HA2 H 1 4.255 0.002 . . . . . A 10 GLY HA2 . 19611 1 58 . 1 1 10 10 GLY HA3 H 1 3.855 0.008 . . . . . A 10 GLY HA3 . 19611 1 59 . 1 1 10 10 GLY CA C 13 45.860 0.009 . . . . . A 10 GLY CA . 19611 1 60 . 1 1 11 11 GLY H H 1 8.251 0.006 . . . . . A 11 GLY H . 19611 1 61 . 1 1 11 11 GLY HA2 H 1 4.420 0.002 . . . . . A 11 GLY HA2 . 19611 1 62 . 1 1 11 11 GLY HA3 H 1 4.030 0.002 . . . . . A 11 GLY HA3 . 19611 1 63 . 1 1 11 11 GLY CA C 13 45.618 0.007 . . . . . A 11 GLY CA . 19611 1 64 . 1 1 12 12 THR H H 1 7.837 0.000 . . . . . A 12 THR H . 19611 1 65 . 1 1 12 12 THR HA H 1 4.706 0.000 . . . . . A 12 THR HA . 19611 1 66 . 1 1 12 12 THR HB H 1 4.101 0.009 . . . . . A 12 THR HB . 19611 1 67 . 1 1 12 12 THR HG21 H 1 1.144 0.010 . . . . . A 12 THR HG21 . 19611 1 68 . 1 1 12 12 THR HG22 H 1 1.144 0.010 . . . . . A 12 THR HG22 . 19611 1 69 . 1 1 12 12 THR HG23 H 1 1.144 0.010 . . . . . A 12 THR HG23 . 19611 1 70 . 1 1 12 12 THR CA C 13 60.867 0.000 . . . . . A 12 THR CA . 19611 1 71 . 1 1 12 12 THR CB C 13 71.561 0.000 . . . . . A 12 THR CB . 19611 1 72 . 1 1 12 12 THR CG2 C 13 21.483 0.000 . . . . . A 12 THR CG2 . 19611 1 73 . 1 1 13 13 CYS H H 1 8.564 0.003 . . . . . A 13 CYS H . 19611 1 74 . 1 1 13 13 CYS HA H 1 4.699 0.005 . . . . . A 13 CYS HA . 19611 1 75 . 1 1 13 13 CYS HB2 H 1 2.739 0.000 . . . . . A 13 CYS HB2 . 19611 1 76 . 1 1 13 13 CYS HB3 H 1 3.126 0.008 . . . . . A 13 CYS HB3 . 19611 1 77 . 1 1 13 13 CYS CA C 13 55.420 0.000 . . . . . A 13 CYS CA . 19611 1 78 . 1 1 13 13 CYS CB C 13 45.082 0.013 . . . . . A 13 CYS CB . 19611 1 79 . 1 1 14 14 ASN H H 1 10.716 0.001 . . . . . A 14 ASN H . 19611 1 80 . 1 1 14 14 ASN HA H 1 4.689 0.008 . . . . . A 14 ASN HA . 19611 1 81 . 1 1 14 14 ASN HB2 H 1 2.769 0.013 . . . . . A 14 ASN HB2 . 19611 1 82 . 1 1 14 14 ASN HB3 H 1 2.769 0.013 . . . . . A 14 ASN HB3 . 19611 1 83 . 1 1 14 14 ASN HD21 H 1 6.848 0.004 . . . . . A 14 ASN HD21 . 19611 1 84 . 1 1 14 14 ASN HD22 H 1 7.651 0.004 . . . . . A 14 ASN HD22 . 19611 1 85 . 1 1 14 14 ASN CA C 13 54.393 0.000 . . . . . A 14 ASN CA . 19611 1 86 . 1 1 14 14 ASN CB C 13 40.080 0.000 . . . . . A 14 ASN CB . 19611 1 87 . 1 1 15 15 THR H H 1 9.263 0.000 . . . . . A 15 THR H . 19611 1 88 . 1 1 15 15 THR HA H 1 4.361 0.005 . . . . . A 15 THR HA . 19611 1 89 . 1 1 15 15 THR HB H 1 4.171 0.002 . . . . . A 15 THR HB . 19611 1 90 . 1 1 15 15 THR HG21 H 1 1.309 0.009 . . . . . A 15 THR HG21 . 19611 1 91 . 1 1 15 15 THR HG22 H 1 1.309 0.009 . . . . . A 15 THR HG22 . 19611 1 92 . 1 1 15 15 THR HG23 H 1 1.309 0.009 . . . . . A 15 THR HG23 . 19611 1 93 . 1 1 15 15 THR CA C 13 61.905 0.000 . . . . . A 15 THR CA . 19611 1 94 . 1 1 15 15 THR CB C 13 69.574 0.000 . . . . . A 15 THR CB . 19611 1 95 . 1 1 15 15 THR CG2 C 13 21.714 0.000 . . . . . A 15 THR CG2 . 19611 1 96 . 1 1 16 16 PRO HA H 1 4.279 0.005 . . . . . A 16 PRO HA . 19611 1 97 . 1 1 16 16 PRO HB2 H 1 2.303 0.065 . . . . . A 16 PRO HB2 . 19611 1 98 . 1 1 16 16 PRO HB3 H 1 1.906 0.004 . . . . . A 16 PRO HB3 . 19611 1 99 . 1 1 16 16 PRO HG2 H 1 2.006 0.007 . . . . . A 16 PRO HG2 . 19611 1 100 . 1 1 16 16 PRO HG3 H 1 2.132 0.005 . . . . . A 16 PRO HG3 . 19611 1 101 . 1 1 16 16 PRO HD2 H 1 3.704 0.005 . . . . . A 16 PRO HD2 . 19611 1 102 . 1 1 16 16 PRO HD3 H 1 4.181 0.001 . . . . . A 16 PRO HD3 . 19611 1 103 . 1 1 16 16 PRO CA C 13 64.063 0.000 . . . . . A 16 PRO CA . 19611 1 104 . 1 1 16 16 PRO CB C 13 32.009 0.001 . . . . . A 16 PRO CB . 19611 1 105 . 1 1 16 16 PRO CG C 13 27.810 0.000 . . . . . A 16 PRO CG . 19611 1 106 . 1 1 16 16 PRO CD C 13 51.682 0.004 . . . . . A 16 PRO CD . 19611 1 107 . 1 1 17 17 GLY H H 1 8.740 0.003 . . . . . A 17 GLY H . 19611 1 108 . 1 1 17 17 GLY HA2 H 1 4.185 0.006 . . . . . A 17 GLY HA2 . 19611 1 109 . 1 1 17 17 GLY HA3 H 1 3.700 0.008 . . . . . A 17 GLY HA3 . 19611 1 110 . 1 1 17 17 GLY CA C 13 45.227 0.039 . . . . . A 17 GLY CA . 19611 1 111 . 1 1 18 18 CYS H H 1 7.646 0.007 . . . . . A 18 CYS H . 19611 1 112 . 1 1 18 18 CYS HA H 1 5.245 0.003 . . . . . A 18 CYS HA . 19611 1 113 . 1 1 18 18 CYS HB2 H 1 2.613 0.005 . . . . . A 18 CYS HB2 . 19611 1 114 . 1 1 18 18 CYS HB3 H 1 3.509 0.008 . . . . . A 18 CYS HB3 . 19611 1 115 . 1 1 18 18 CYS CA C 13 56.305 0.000 . . . . . A 18 CYS CA . 19611 1 116 . 1 1 18 18 CYS CB C 13 47.976 0.012 . . . . . A 18 CYS CB . 19611 1 117 . 1 1 19 19 THR H H 1 9.367 0.004 . . . . . A 19 THR H . 19611 1 118 . 1 1 19 19 THR HA H 1 4.516 0.002 . . . . . A 19 THR HA . 19611 1 119 . 1 1 19 19 THR HB H 1 3.996 0.008 . . . . . A 19 THR HB . 19611 1 120 . 1 1 19 19 THR HG21 H 1 1.127 0.009 . . . . . A 19 THR HG21 . 19611 1 121 . 1 1 19 19 THR HG22 H 1 1.127 0.009 . . . . . A 19 THR HG22 . 19611 1 122 . 1 1 19 19 THR HG23 H 1 1.127 0.009 . . . . . A 19 THR HG23 . 19611 1 123 . 1 1 19 19 THR CA C 13 60.497 0.000 . . . . . A 19 THR CA . 19611 1 124 . 1 1 19 19 THR CB C 13 71.556 0.000 . . . . . A 19 THR CB . 19611 1 125 . 1 1 19 19 THR CG2 C 13 21.326 0.000 . . . . . A 19 THR CG2 . 19611 1 126 . 1 1 20 20 CYS H H 1 8.917 0.005 . . . . . A 20 CYS H . 19611 1 127 . 1 1 20 20 CYS HA H 1 4.545 0.005 . . . . . A 20 CYS HA . 19611 1 128 . 1 1 20 20 CYS HB2 H 1 2.822 0.005 . . . . . A 20 CYS HB2 . 19611 1 129 . 1 1 20 20 CYS HB3 H 1 3.116 0.013 . . . . . A 20 CYS HB3 . 19611 1 130 . 1 1 20 20 CYS CA C 13 56.622 0.000 . . . . . A 20 CYS CA . 19611 1 131 . 1 1 20 20 CYS CB C 13 40.448 0.013 . . . . . A 20 CYS CB . 19611 1 132 . 1 1 21 21 SER H H 1 9.027 0.005 . . . . . A 21 SER H . 19611 1 133 . 1 1 21 21 SER HA H 1 4.713 0.009 . . . . . A 21 SER HA . 19611 1 134 . 1 1 21 21 SER HB2 H 1 3.717 0.005 . . . . . A 21 SER HB2 . 19611 1 135 . 1 1 21 21 SER HB3 H 1 3.849 0.007 . . . . . A 21 SER HB3 . 19611 1 136 . 1 1 21 21 SER CA C 13 56.649 0.000 . . . . . A 21 SER CA . 19611 1 137 . 1 1 21 21 SER CB C 13 61.794 0.007 . . . . . A 21 SER CB . 19611 1 138 . 1 1 22 22 TRP H H 1 8.128 0.005 . . . . . A 22 TRP H . 19611 1 139 . 1 1 22 22 TRP HA H 1 4.084 0.005 . . . . . A 22 TRP HA . 19611 1 140 . 1 1 22 22 TRP HB2 H 1 3.257 0.010 . . . . . A 22 TRP HB2 . 19611 1 141 . 1 1 22 22 TRP HB3 H 1 3.257 0.010 . . . . . A 22 TRP HB3 . 19611 1 142 . 1 1 22 22 TRP HD1 H 1 7.314 0.038 . . . . . A 22 TRP HD1 . 19611 1 143 . 1 1 22 22 TRP HE1 H 1 10.411 0.002 . . . . . A 22 TRP HE1 . 19611 1 144 . 1 1 22 22 TRP HE3 H 1 7.430 0.006 . . . . . A 22 TRP HE3 . 19611 1 145 . 1 1 22 22 TRP HZ2 H 1 7.518 0.081 . . . . . A 22 TRP HZ2 . 19611 1 146 . 1 1 22 22 TRP HZ3 H 1 7.126 0.005 . . . . . A 22 TRP HZ3 . 19611 1 147 . 1 1 22 22 TRP HH2 H 1 7.240 0.007 . . . . . A 22 TRP HH2 . 19611 1 148 . 1 1 22 22 TRP CA C 13 59.190 0.000 . . . . . A 22 TRP CA . 19611 1 149 . 1 1 22 22 TRP CB C 13 29.820 0.000 . . . . . A 22 TRP CB . 19611 1 150 . 1 1 23 23 PRO HA H 1 3.426 0.006 . . . . . A 23 PRO HA . 19611 1 151 . 1 1 23 23 PRO HB2 H 1 1.633 0.008 . . . . . A 23 PRO HB2 . 19611 1 152 . 1 1 23 23 PRO HB3 H 1 -0.265 0.003 . . . . . A 23 PRO HB3 . 19611 1 153 . 1 1 23 23 PRO HG2 H 1 1.185 0.027 . . . . . A 23 PRO HG2 . 19611 1 154 . 1 1 23 23 PRO HG3 H 1 1.256 0.000 . . . . . A 23 PRO HG3 . 19611 1 155 . 1 1 23 23 PRO HD2 H 1 3.195 0.007 . . . . . A 23 PRO HD2 . 19611 1 156 . 1 1 23 23 PRO HD3 H 1 3.195 0.007 . . . . . A 23 PRO HD3 . 19611 1 157 . 1 1 23 23 PRO CA C 13 64.961 0.000 . . . . . A 23 PRO CA . 19611 1 158 . 1 1 23 23 PRO CB C 13 31.840 0.043 . . . . . A 23 PRO CB . 19611 1 159 . 1 1 23 23 PRO CG C 13 24.245 0.011 . . . . . A 23 PRO CG . 19611 1 160 . 1 1 23 23 PRO CD C 13 48.800 0.000 . . . . . A 23 PRO CD . 19611 1 161 . 1 1 24 24 VAL H H 1 8.327 0.004 . . . . . A 24 VAL H . 19611 1 162 . 1 1 24 24 VAL HA H 1 4.326 0.003 . . . . . A 24 VAL HA . 19611 1 163 . 1 1 24 24 VAL HB H 1 1.980 0.013 . . . . . A 24 VAL HB . 19611 1 164 . 1 1 24 24 VAL HG11 H 1 0.794 0.005 . . . . . A 24 VAL HG11 . 19611 1 165 . 1 1 24 24 VAL HG12 H 1 0.794 0.005 . . . . . A 24 VAL HG12 . 19611 1 166 . 1 1 24 24 VAL HG13 H 1 0.794 0.005 . . . . . A 24 VAL HG13 . 19611 1 167 . 1 1 24 24 VAL HG21 H 1 0.794 0.005 . . . . . A 24 VAL HG21 . 19611 1 168 . 1 1 24 24 VAL HG22 H 1 0.794 0.005 . . . . . A 24 VAL HG22 . 19611 1 169 . 1 1 24 24 VAL HG23 H 1 0.794 0.005 . . . . . A 24 VAL HG23 . 19611 1 170 . 1 1 24 24 VAL CA C 13 61.667 0.000 . . . . . A 24 VAL CA . 19611 1 171 . 1 1 24 24 VAL CB C 13 35.192 0.000 . . . . . A 24 VAL CB . 19611 1 172 . 1 1 25 25 CYS H H 1 7.995 0.005 . . . . . A 25 CYS H . 19611 1 173 . 1 1 25 25 CYS HA H 1 5.066 0.006 . . . . . A 25 CYS HA . 19611 1 174 . 1 1 25 25 CYS HB2 H 1 2.659 0.005 . . . . . A 25 CYS HB2 . 19611 1 175 . 1 1 25 25 CYS HB3 H 1 3.209 0.165 . . . . . A 25 CYS HB3 . 19611 1 176 . 1 1 25 25 CYS CA C 13 56.578 0.000 . . . . . A 25 CYS CA . 19611 1 177 . 1 1 25 25 CYS CB C 13 44.927 0.000 . . . . . A 25 CYS CB . 19611 1 178 . 1 1 26 26 THR H H 1 9.587 0.003 . . . . . A 26 THR H . 19611 1 179 . 1 1 26 26 THR HA H 1 4.892 0.007 . . . . . A 26 THR HA . 19611 1 180 . 1 1 26 26 THR HB H 1 4.178 0.011 . . . . . A 26 THR HB . 19611 1 181 . 1 1 26 26 THR HG21 H 1 1.151 0.010 . . . . . A 26 THR HG21 . 19611 1 182 . 1 1 26 26 THR HG22 H 1 1.151 0.010 . . . . . A 26 THR HG22 . 19611 1 183 . 1 1 26 26 THR HG23 H 1 1.151 0.010 . . . . . A 26 THR HG23 . 19611 1 184 . 1 1 26 26 THR CA C 13 60.154 0.000 . . . . . A 26 THR CA . 19611 1 185 . 1 1 26 26 THR CB C 13 71.716 0.000 . . . . . A 26 THR CB . 19611 1 186 . 1 1 27 27 ARG H H 1 8.733 0.005 . . . . . A 27 ARG H . 19611 1 187 . 1 1 27 27 ARG HA H 1 4.660 0.008 . . . . . A 27 ARG HA . 19611 1 188 . 1 1 27 27 ARG HB2 H 1 1.756 0.005 . . . . . A 27 ARG HB2 . 19611 1 189 . 1 1 27 27 ARG HB3 H 1 1.876 0.010 . . . . . A 27 ARG HB3 . 19611 1 190 . 1 1 27 27 ARG HG2 H 1 1.695 0.006 . . . . . A 27 ARG HG2 . 19611 1 191 . 1 1 27 27 ARG HG3 H 1 1.695 0.006 . . . . . A 27 ARG HG3 . 19611 1 192 . 1 1 27 27 ARG HD2 H 1 3.183 0.000 . . . . . A 27 ARG HD2 . 19611 1 193 . 1 1 27 27 ARG HD3 H 1 3.183 0.000 . . . . . A 27 ARG HD3 . 19611 1 194 . 1 1 27 27 ARG HE H 1 7.077 0.003 . . . . . A 27 ARG HE . 19611 1 195 . 1 1 27 27 ARG CA C 13 56.249 0.000 . . . . . A 27 ARG CA . 19611 1 196 . 1 1 27 27 ARG CB C 13 30.883 0.003 . . . . . A 27 ARG CB . 19611 1 197 . 1 1 27 27 ARG CG C 13 27.347 0.000 . . . . . A 27 ARG CG . 19611 1 198 . 1 1 27 27 ARG CD C 13 43.217 0.000 . . . . . A 27 ARG CD . 19611 1 199 . 1 1 28 28 ASN H H 1 8.493 0.000 . . . . . A 28 ASN H . 19611 1 200 . 1 1 28 28 ASN HA H 1 4.643 0.004 . . . . . A 28 ASN HA . 19611 1 201 . 1 1 28 28 ASN HB2 H 1 2.813 0.008 . . . . . A 28 ASN HB2 . 19611 1 202 . 1 1 28 28 ASN HB3 H 1 2.813 0.008 . . . . . A 28 ASN HB3 . 19611 1 203 . 1 1 28 28 ASN HD21 H 1 6.902 0.005 . . . . . A 28 ASN HD21 . 19611 1 204 . 1 1 28 28 ASN HD22 H 1 7.550 0.005 . . . . . A 28 ASN HD22 . 19611 1 205 . 1 1 28 28 ASN CA C 13 53.073 0.000 . . . . . A 28 ASN CA . 19611 1 206 . 1 1 28 28 ASN CB C 13 38.786 0.000 . . . . . A 28 ASN CB . 19611 1 207 . 1 1 29 29 GLY H H 1 8.302 0.001 . . . . . A 29 GLY H . 19611 1 208 . 1 1 29 29 GLY HA2 H 1 3.944 0.002 . . . . . A 29 GLY HA2 . 19611 1 209 . 1 1 29 29 GLY HA3 H 1 3.770 0.000 . . . . . A 29 GLY HA3 . 19611 1 210 . 1 1 30 30 LEU H H 1 7.828 0.002 . . . . . A 30 LEU H . 19611 1 211 . 1 1 30 30 LEU HA H 1 4.640 0.007 . . . . . A 30 LEU HA . 19611 1 212 . 1 1 30 30 LEU HB2 H 1 1.549 0.009 . . . . . A 30 LEU HB2 . 19611 1 213 . 1 1 30 30 LEU HB3 H 1 1.549 0.009 . . . . . A 30 LEU HB3 . 19611 1 214 . 1 1 30 30 LEU HG H 1 1.616 0.010 . . . . . A 30 LEU HG . 19611 1 215 . 1 1 30 30 LEU HD11 H 1 0.909 0.000 . . . . . A 30 LEU HD11 . 19611 1 216 . 1 1 30 30 LEU HD12 H 1 0.909 0.000 . . . . . A 30 LEU HD12 . 19611 1 217 . 1 1 30 30 LEU HD13 H 1 0.909 0.000 . . . . . A 30 LEU HD13 . 19611 1 218 . 1 1 30 30 LEU HD21 H 1 0.909 0.000 . . . . . A 30 LEU HD21 . 19611 1 219 . 1 1 30 30 LEU HD22 H 1 0.909 0.000 . . . . . A 30 LEU HD22 . 19611 1 220 . 1 1 30 30 LEU HD23 H 1 0.909 0.000 . . . . . A 30 LEU HD23 . 19611 1 221 . 1 1 30 30 LEU CA C 13 53.338 0.000 . . . . . A 30 LEU CA . 19611 1 222 . 1 1 30 30 LEU CB C 13 41.738 0.010 . . . . . A 30 LEU CB . 19611 1 223 . 1 1 30 30 LEU CG C 13 27.184 0.000 . . . . . A 30 LEU CG . 19611 1 224 . 1 1 30 30 LEU CD1 C 13 25.301 0.000 . . . . . A 30 LEU CD1 . 19611 1 225 . 1 1 30 30 LEU CD2 C 13 23.298 0.000 . . . . . A 30 LEU CD2 . 19611 1 226 . 1 1 31 31 PRO HA H 1 4.474 0.000 . . . . . A 31 PRO HA . 19611 1 227 . 1 1 31 31 PRO HB2 H 1 2.271 0.005 . . . . . A 31 PRO HB2 . 19611 1 228 . 1 1 31 31 PRO HB3 H 1 1.880 0.009 . . . . . A 31 PRO HB3 . 19611 1 229 . 1 1 31 31 PRO HG2 H 1 2.015 0.010 . . . . . A 31 PRO HG2 . 19611 1 230 . 1 1 31 31 PRO HG3 H 1 2.015 0.010 . . . . . A 31 PRO HG3 . 19611 1 231 . 1 1 31 31 PRO HD2 H 1 3.616 0.009 . . . . . A 31 PRO HD2 . 19611 1 232 . 1 1 31 31 PRO HD3 H 1 3.834 0.005 . . . . . A 31 PRO HD3 . 19611 1 233 . 1 1 31 31 PRO CA C 13 63.088 0.000 . . . . . A 31 PRO CA . 19611 1 234 . 1 1 31 31 PRO CB C 13 32.146 0.009 . . . . . A 31 PRO CB . 19611 1 235 . 1 1 31 31 PRO CG C 13 27.593 0.000 . . . . . A 31 PRO CG . 19611 1 236 . 1 1 31 31 PRO CD C 13 50.598 0.000 . . . . . A 31 PRO CD . 19611 1 237 . 1 1 32 32 VAL H H 1 8.330 0.000 . . . . . A 32 VAL H . 19611 1 238 . 1 1 32 32 VAL HA H 1 4.166 0.000 . . . . . A 32 VAL HA . 19611 1 239 . 1 1 32 32 VAL HB H 1 2.085 0.007 . . . . . A 32 VAL HB . 19611 1 240 . 1 1 32 32 VAL HG11 H 1 0.935 0.010 . . . . . A 32 VAL HG11 . 19611 1 241 . 1 1 32 32 VAL HG12 H 1 0.935 0.010 . . . . . A 32 VAL HG12 . 19611 1 242 . 1 1 32 32 VAL HG13 H 1 0.935 0.010 . . . . . A 32 VAL HG13 . 19611 1 243 . 1 1 32 32 VAL HG21 H 1 0.935 0.010 . . . . . A 32 VAL HG21 . 19611 1 244 . 1 1 32 32 VAL HG22 H 1 0.935 0.010 . . . . . A 32 VAL HG22 . 19611 1 245 . 1 1 32 32 VAL HG23 H 1 0.935 0.010 . . . . . A 32 VAL HG23 . 19611 1 246 . 1 1 32 32 VAL CA C 13 62.342 0.000 . . . . . A 32 VAL CA . 19611 1 247 . 1 1 32 32 VAL CB C 13 32.691 0.000 . . . . . A 32 VAL CB . 19611 1 248 . 1 1 32 32 VAL CG1 C 13 20.642 0.000 . . . . . A 32 VAL CG1 . 19611 1 249 . 1 1 32 32 VAL CG2 C 13 20.642 0.000 . . . . . A 32 VAL CG2 . 19611 1 250 . 1 1 33 33 THR H H 1 8.124 0.000 . . . . . A 33 THR H . 19611 1 251 . 1 1 33 33 THR HA H 1 4.371 0.003 . . . . . A 33 THR HA . 19611 1 252 . 1 1 33 33 THR HB H 1 4.241 0.000 . . . . . A 33 THR HB . 19611 1 253 . 1 1 33 33 THR HG21 H 1 1.197 0.007 . . . . . A 33 THR HG21 . 19611 1 254 . 1 1 33 33 THR HG22 H 1 1.197 0.007 . . . . . A 33 THR HG22 . 19611 1 255 . 1 1 33 33 THR HG23 H 1 1.197 0.007 . . . . . A 33 THR HG23 . 19611 1 256 . 1 1 33 33 THR CA C 13 61.805 0.000 . . . . . A 33 THR CA . 19611 1 257 . 1 1 33 33 THR CB C 13 69.918 0.000 . . . . . A 33 THR CB . 19611 1 258 . 1 1 33 33 THR CG2 C 13 21.571 0.000 . . . . . A 33 THR CG2 . 19611 1 stop_ save_