################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36106 _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 $chem_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 TOCSY' 1 $sample_1 isotropic 36106 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36106 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36106 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36106 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 3.913 0.001 . 1 . 64 . A 1 GLY HA2 . 36106 1 2 . 1 1 1 1 GLY CA C 13 43.412 . . 1 . 107 . A 1 GLY CA . 36106 1 3 . 1 1 2 2 PHE H H 1 8.552 0.002 . 1 . 33 . A 2 PHE H . 36106 1 4 . 1 1 2 2 PHE HA H 1 4.933 0.002 . 1 . 60 . A 2 PHE HA . 36106 1 5 . 1 1 2 2 PHE HB3 H 1 3.195 0.001 . 1 . 62 . A 2 PHE HB3 . 36106 1 6 . 1 1 2 2 PHE HD1 H 1 7.294 0.001 . 3 . 61 . A 2 PHE HD1 . 36106 1 7 . 1 1 2 2 PHE HD2 H 1 7.294 0.001 . 3 . 61 . A 2 PHE HD2 . 36106 1 8 . 1 1 2 2 PHE HE1 H 1 7.223 . . 3 . 110 . A 2 PHE HE1 . 36106 1 9 . 1 1 2 2 PHE HE2 H 1 7.223 . . 3 . 110 . A 2 PHE HE2 . 36106 1 10 . 1 1 2 2 PHE HZ H 1 7.194 . . 1 . 216 . A 2 PHE HZ . 36106 1 11 . 1 1 2 2 PHE CB C 13 41.105 . . 1 . 109 . A 2 PHE CB . 36106 1 12 . 1 1 2 2 PHE CD1 C 13 132.341 . . 3 . 63 . A 2 PHE CD1 . 36106 1 13 . 1 1 2 2 PHE CD2 C 13 132.341 . . 3 . 63 . A 2 PHE CD2 . 36106 1 14 . 1 1 2 2 PHE CE1 C 13 131.549 . . 3 . 111 . A 2 PHE CE1 . 36106 1 15 . 1 1 2 2 PHE CE2 C 13 131.549 . . 3 . 111 . A 2 PHE CE2 . 36106 1 16 . 1 1 2 2 PHE CZ C 13 129.866 . . 1 . 217 . A 2 PHE CZ . 36106 1 17 . 1 1 2 2 PHE N N 15 120.603 . . 1 . 34 . A 2 PHE N . 36106 1 18 . 1 1 3 3 CYS H H 1 8.133 0.001 . 1 . 7 . A 3 CYS H . 36106 1 19 . 1 1 3 3 CYS HA H 1 5.602 0.002 . 1 . 59 . A 3 CYS HA . 36106 1 20 . 1 1 3 3 CYS HB2 H 1 2.887 0.002 . 2 . 80 . A 3 CYS HB2 . 36106 1 21 . 1 1 3 3 CYS HB3 H 1 2.577 0.002 . 2 . 81 . A 3 CYS HB3 . 36106 1 22 . 1 1 3 3 CYS CA C 13 55.705 . . 1 . 113 . A 3 CYS CA . 36106 1 23 . 1 1 3 3 CYS CB C 13 48.563 0.02 . 1 . 112 . A 3 CYS CB . 36106 1 24 . 1 1 3 3 CYS N N 15 119.283 . . 1 . 8 . A 3 CYS N . 36106 1 25 . 1 1 4 4 TRP H H 1 9.285 0.001 . 1 . 37 . A 4 TRP H . 36106 1 26 . 1 1 4 4 TRP HA H 1 4.828 0.0 . 1 . 158 . A 4 TRP HA . 36106 1 27 . 1 1 4 4 TRP HB2 H 1 3.226 0.002 . 2 . 82 . A 4 TRP HB2 . 36106 1 28 . 1 1 4 4 TRP HB3 H 1 3.301 0.003 . 2 . 83 . A 4 TRP HB3 . 36106 1 29 . 1 1 4 4 TRP HD1 H 1 6.968 0.002 . 1 . 49 . A 4 TRP HD1 . 36106 1 30 . 1 1 4 4 TRP HE1 H 1 9.987 0.0 . 1 . 47 . A 4 TRP HE1 . 36106 1 31 . 1 1 4 4 TRP HE3 H 1 7.133 0.002 . 1 . 53 . A 4 TRP HE3 . 36106 1 32 . 1 1 4 4 TRP HZ2 H 1 7.263 0.001 . 1 . 50 . A 4 TRP HZ2 . 36106 1 33 . 1 1 4 4 TRP HZ3 H 1 6.811 0.003 . 1 . 52 . A 4 TRP HZ3 . 36106 1 34 . 1 1 4 4 TRP HH2 H 1 6.972 0.003 . 1 . 51 . A 4 TRP HH2 . 36106 1 35 . 1 1 4 4 TRP CB C 13 31.845 0.009 . 1 . 114 . A 4 TRP CB . 36106 1 36 . 1 1 4 4 TRP CD1 C 13 127.579 . . 1 . 56 . A 4 TRP CD1 . 36106 1 37 . 1 1 4 4 TRP CE3 C 13 122.848 . . 1 . 55 . A 4 TRP CE3 . 36106 1 38 . 1 1 4 4 TRP CZ2 C 13 113.954 . . 1 . 54 . A 4 TRP CZ2 . 36106 1 39 . 1 1 4 4 TRP CZ3 C 13 121.794 . . 1 . 58 . A 4 TRP CZ3 . 36106 1 40 . 1 1 4 4 TRP CH2 C 13 123.774 . . 1 . 57 . A 4 TRP CH2 . 36106 1 41 . 1 1 4 4 TRP N N 15 122.154 . . 1 . 38 . A 4 TRP N . 36106 1 42 . 1 1 4 4 TRP NE1 N 15 128.895 . . 1 . 48 . A 4 TRP NE1 . 36106 1 43 . 1 1 5 5 ASN H H 1 8.684 0.002 . 1 . 19 . A 5 ASN H . 36106 1 44 . 1 1 5 5 ASN HA H 1 5.193 0.002 . 1 . 73 . A 5 ASN HA . 36106 1 45 . 1 1 5 5 ASN HB2 H 1 2.693 0.004 . 2 . 91 . A 5 ASN HB2 . 36106 1 46 . 1 1 5 5 ASN HB3 H 1 2.449 0.003 . 2 . 95 . A 5 ASN HB3 . 36106 1 47 . 1 1 5 5 ASN HD21 H 1 7.488 0.001 . 1 . 92 . A 5 ASN HD21 . 36106 1 48 . 1 1 5 5 ASN HD22 H 1 6.736 0.0 . 1 . 94 . A 5 ASN HD22 . 36106 1 49 . 1 1 5 5 ASN CA C 13 52.217 . . 1 . 103 . A 5 ASN CA . 36106 1 50 . 1 1 5 5 ASN CB C 13 40.487 0.03 . 1 . 102 . A 5 ASN CB . 36106 1 51 . 1 1 5 5 ASN N N 15 117.912 . . 1 . 20 . A 5 ASN N . 36106 1 52 . 1 1 5 5 ASN ND2 N 15 112.587 0.0 . 1 . 93 . A 5 ASN ND2 . 36106 1 53 . 1 1 6 6 VAL H H 1 8.811 0.002 . 1 . 17 . A 6 VAL H . 36106 1 54 . 1 1 6 6 VAL HA H 1 4.302 0.004 . 1 . 74 . A 6 VAL HA . 36106 1 55 . 1 1 6 6 VAL HB H 1 1.726 0.003 . 1 . 116 . A 6 VAL HB . 36106 1 56 . 1 1 6 6 VAL HG21 H 1 0.912 0.005 . 1 . 134 . A 6 VAL HG21 . 36106 1 57 . 1 1 6 6 VAL HG22 H 1 0.912 0.005 . 1 . 134 . A 6 VAL HG22 . 36106 1 58 . 1 1 6 6 VAL HG23 H 1 0.912 0.005 . 1 . 134 . A 6 VAL HG23 . 36106 1 59 . 1 1 6 6 VAL CA C 13 61.935 . . 1 . 115 . A 6 VAL CA . 36106 1 60 . 1 1 6 6 VAL CB C 13 33.236 . . 1 . 117 . A 6 VAL CB . 36106 1 61 . 1 1 6 6 VAL N N 15 124.578 . . 1 . 18 . A 6 VAL N . 36106 1 62 . 1 1 7 7 CYS H H 1 8.938 0.001 . 1 . 39 . A 7 CYS H . 36106 1 63 . 1 1 7 7 CYS HA H 1 5.631 0.004 . 1 . 75 . A 7 CYS HA . 36106 1 64 . 1 1 7 7 CYS HB2 H 1 2.996 0.002 . 2 . 119 . A 7 CYS HB2 . 36106 1 65 . 1 1 7 7 CYS HB3 H 1 2.392 0.003 . 2 . 120 . A 7 CYS HB3 . 36106 1 66 . 1 1 7 7 CYS CA C 13 55.330 . . 1 . 118 . A 7 CYS CA . 36106 1 67 . 1 1 7 7 CYS CB C 13 48.035 0.005 . 1 . 121 . A 7 CYS CB . 36106 1 68 . 1 1 7 7 CYS N N 15 125.855 . . 1 . 40 . A 7 CYS N . 36106 1 69 . 1 1 8 8 VAL H H 1 8.793 0.002 . 1 . 11 . A 8 VAL H . 36106 1 70 . 1 1 8 8 VAL HA H 1 4.546 0.002 . 1 . 46 . A 8 VAL HA . 36106 1 71 . 1 1 8 8 VAL HB H 1 2.163 0.003 . 1 . 123 . A 8 VAL HB . 36106 1 72 . 1 1 8 8 VAL HG11 H 1 0.919 0.005 . 2 . 124 . A 8 VAL HG11 . 36106 1 73 . 1 1 8 8 VAL HG12 H 1 0.919 0.005 . 2 . 124 . A 8 VAL HG12 . 36106 1 74 . 1 1 8 8 VAL HG13 H 1 0.919 0.005 . 2 . 124 . A 8 VAL HG13 . 36106 1 75 . 1 1 8 8 VAL HG21 H 1 0.828 0.005 . 2 . 125 . A 8 VAL HG21 . 36106 1 76 . 1 1 8 8 VAL HG22 H 1 0.828 0.005 . 2 . 125 . A 8 VAL HG22 . 36106 1 77 . 1 1 8 8 VAL HG23 H 1 0.828 0.005 . 2 . 125 . A 8 VAL HG23 . 36106 1 78 . 1 1 8 8 VAL CA C 13 59.651 . . 1 . 122 . A 8 VAL CA . 36106 1 79 . 1 1 8 8 VAL CB C 13 35.654 . . 1 . 126 . A 8 VAL CB . 36106 1 80 . 1 1 8 8 VAL N N 15 119.145 . . 1 . 12 . A 8 VAL N . 36106 1 81 . 1 1 9 9 TYR H H 1 8.688 0.002 . 1 . 35 . A 9 TYR H . 36106 1 82 . 1 1 9 9 TYR HA H 1 5.079 0.003 . 1 . 43 . A 9 TYR HA . 36106 1 83 . 1 1 9 9 TYR HB2 H 1 2.710 0.007 . 2 . 127 . A 9 TYR HB2 . 36106 1 84 . 1 1 9 9 TYR HB3 H 1 2.791 0.002 . 2 . 128 . A 9 TYR HB3 . 36106 1 85 . 1 1 9 9 TYR HD1 H 1 6.855 0.001 . 3 . 130 . A 9 TYR HD1 . 36106 1 86 . 1 1 9 9 TYR HD2 H 1 6.855 0.001 . 3 . 130 . A 9 TYR HD2 . 36106 1 87 . 1 1 9 9 TYR HE1 H 1 6.735 0.001 . 3 . 132 . A 9 TYR HE1 . 36106 1 88 . 1 1 9 9 TYR HE2 H 1 6.735 0.001 . 3 . 132 . A 9 TYR HE2 . 36106 1 89 . 1 1 9 9 TYR CB C 13 39.808 0.013 . 1 . 129 . A 9 TYR CB . 36106 1 90 . 1 1 9 9 TYR CD1 C 13 132.771 . . 3 . 131 . A 9 TYR CD1 . 36106 1 91 . 1 1 9 9 TYR CD2 C 13 132.771 . . 3 . 131 . A 9 TYR CD2 . 36106 1 92 . 1 1 9 9 TYR CE1 C 13 118.033 . . 3 . 133 . A 9 TYR CE1 . 36106 1 93 . 1 1 9 9 TYR CE2 C 13 118.033 . . 3 . 133 . A 9 TYR CE2 . 36106 1 94 . 1 1 9 9 TYR N N 15 121.536 . . 1 . 36 . A 9 TYR N . 36106 1 95 . 1 1 10 10 ARG H H 1 9.000 0.001 . 1 . 21 . A 10 ARG H . 36106 1 96 . 1 1 10 10 ARG HA H 1 4.559 0.002 . 1 . 42 . A 10 ARG HA . 36106 1 97 . 1 1 10 10 ARG HB2 H 1 1.617 0.006 . 2 . 172 . A 10 ARG HB2 . 36106 1 98 . 1 1 10 10 ARG HB3 H 1 1.729 0.004 . 2 . 170 . A 10 ARG HB3 . 36106 1 99 . 1 1 10 10 ARG HG2 H 1 1.595 0.002 . 2 . 174 . A 10 ARG HG2 . 36106 1 100 . 1 1 10 10 ARG HG3 H 1 1.462 0.005 . 2 . 175 . A 10 ARG HG3 . 36106 1 101 . 1 1 10 10 ARG HD2 H 1 3.172 0.005 . 1 . 169 . A 10 ARG HD2 . 36106 1 102 . 1 1 10 10 ARG HE H 1 7.191 . . 1 . 215 . A 10 ARG HE . 36106 1 103 . 1 1 10 10 ARG CA C 13 54.926 . . 1 . 168 . A 10 ARG CA . 36106 1 104 . 1 1 10 10 ARG CB C 13 32.403 0.02 . 1 . 171 . A 10 ARG CB . 36106 1 105 . 1 1 10 10 ARG CG C 13 26.961 0.007 . 1 . 173 . A 10 ARG CG . 36106 1 106 . 1 1 10 10 ARG CD C 13 43.346 . . 1 . 176 . A 10 ARG CD . 36106 1 107 . 1 1 10 10 ARG N N 15 124.626 . . 1 . 22 . A 10 ARG N . 36106 1 108 . 1 1 11 11 ASN H H 1 9.610 0.001 . 1 . 23 . A 11 ASN H . 36106 1 109 . 1 1 11 11 ASN HA H 1 4.359 0.002 . 1 . 41 . A 11 ASN HA . 36106 1 110 . 1 1 11 11 ASN HB2 H 1 2.756 0.005 . 2 . 99 . A 11 ASN HB2 . 36106 1 111 . 1 1 11 11 ASN HB3 H 1 3.061 0.003 . 2 . 100 . A 11 ASN HB3 . 36106 1 112 . 1 1 11 11 ASN HD21 H 1 7.601 0.0 . 1 . 96 . A 11 ASN HD21 . 36106 1 113 . 1 1 11 11 ASN HD22 H 1 6.900 0.001 . 1 . 98 . A 11 ASN HD22 . 36106 1 114 . 1 1 11 11 ASN CA C 13 54.376 . . 1 . 105 . A 11 ASN CA . 36106 1 115 . 1 1 11 11 ASN CB C 13 37.566 0.008 . 1 . 101 . A 11 ASN CB . 36106 1 116 . 1 1 11 11 ASN N N 15 125.823 . . 1 . 24 . A 11 ASN N . 36106 1 117 . 1 1 11 11 ASN ND2 N 15 112.746 0.003 . 1 . 97 . A 11 ASN ND2 . 36106 1 118 . 1 1 12 12 GLY H H 1 8.514 0.006 . 1 . 1 . A 12 GLY H . 36106 1 119 . 1 1 12 12 GLY HA2 H 1 4.193 0.006 . 2 . 65 . A 12 GLY HA2 . 36106 1 120 . 1 1 12 12 GLY HA3 H 1 3.632 0.009 . 2 . 66 . A 12 GLY HA3 . 36106 1 121 . 1 1 12 12 GLY CA C 13 45.390 0.006 . 1 . 108 . A 12 GLY CA . 36106 1 122 . 1 1 12 12 GLY N N 15 102.688 . . 1 . 2 . A 12 GLY N . 36106 1 123 . 1 1 13 13 VAL H H 1 7.678 0.002 . 1 . 3 . A 13 VAL H . 36106 1 124 . 1 1 13 13 VAL HA H 1 4.319 0.004 . 1 . 45 . A 13 VAL HA . 36106 1 125 . 1 1 13 13 VAL HB H 1 2.066 0.002 . 1 . 138 . A 13 VAL HB . 36106 1 126 . 1 1 13 13 VAL HG11 H 1 0.902 0.005 . 2 . 136 . A 13 VAL HG11 . 36106 1 127 . 1 1 13 13 VAL HG12 H 1 0.902 0.005 . 2 . 136 . A 13 VAL HG12 . 36106 1 128 . 1 1 13 13 VAL HG13 H 1 0.902 0.005 . 2 . 136 . A 13 VAL HG13 . 36106 1 129 . 1 1 13 13 VAL HG21 H 1 0.795 0.001 . 2 . 137 . A 13 VAL HG21 . 36106 1 130 . 1 1 13 13 VAL HG22 H 1 0.795 0.001 . 2 . 137 . A 13 VAL HG22 . 36106 1 131 . 1 1 13 13 VAL HG23 H 1 0.795 0.001 . 2 . 137 . A 13 VAL HG23 . 36106 1 132 . 1 1 13 13 VAL CA C 13 61.009 . . 1 . 135 . A 13 VAL CA . 36106 1 133 . 1 1 13 13 VAL CB C 13 34.609 . . 1 . 139 . A 13 VAL CB . 36106 1 134 . 1 1 13 13 VAL N N 15 120.497 . . 1 . 4 . A 13 VAL N . 36106 1 135 . 1 1 14 14 ARG H H 1 8.618 0.002 . 1 . 9 . A 14 ARG H . 36106 1 136 . 1 1 14 14 ARG HA H 1 4.113 0.002 . 1 . 160 . A 14 ARG HA . 36106 1 137 . 1 1 14 14 ARG HB2 H 1 1.305 0.002 . 2 . 162 . A 14 ARG HB2 . 36106 1 138 . 1 1 14 14 ARG HB3 H 1 1.667 0.005 . 2 . 161 . A 14 ARG HB3 . 36106 1 139 . 1 1 14 14 ARG HG2 H 1 1.208 0.004 . 2 . 165 . A 14 ARG HG2 . 36106 1 140 . 1 1 14 14 ARG HG3 H 1 0.906 0.005 . 2 . 167 . A 14 ARG HG3 . 36106 1 141 . 1 1 14 14 ARG HD2 H 1 3.028 0.003 . 1 . 159 . A 14 ARG HD2 . 36106 1 142 . 1 1 14 14 ARG HE H 1 7.066 0.001 . 1 . 212 . A 14 ARG HE . 36106 1 143 . 1 1 14 14 ARG CA C 13 56.057 . . 1 . 164 . A 14 ARG CA . 36106 1 144 . 1 1 14 14 ARG CB C 13 30.888 . . 1 . 163 . A 14 ARG CB . 36106 1 145 . 1 1 14 14 ARG CG C 13 28.170 0.023 . 1 . 166 . A 14 ARG CG . 36106 1 146 . 1 1 14 14 ARG CD C 13 43.670 . . 1 . 180 . A 14 ARG CD . 36106 1 147 . 1 1 14 14 ARG N N 15 127.474 . . 1 . 10 . A 14 ARG N . 36106 1 148 . 1 1 15 15 VAL H H 1 9.111 0.002 . 1 . 29 . A 15 VAL H . 36106 1 149 . 1 1 15 15 VAL HA H 1 4.234 0.006 . 1 . 44 . A 15 VAL HA . 36106 1 150 . 1 1 15 15 VAL HB H 1 1.908 0.003 . 1 . 146 . A 15 VAL HB . 36106 1 151 . 1 1 15 15 VAL HG11 H 1 0.816 0.004 . 2 . 148 . A 15 VAL HG11 . 36106 1 152 . 1 1 15 15 VAL HG12 H 1 0.816 0.004 . 2 . 148 . A 15 VAL HG12 . 36106 1 153 . 1 1 15 15 VAL HG13 H 1 0.816 0.004 . 2 . 148 . A 15 VAL HG13 . 36106 1 154 . 1 1 15 15 VAL HG21 H 1 0.873 0.002 . 2 . 149 . A 15 VAL HG21 . 36106 1 155 . 1 1 15 15 VAL HG22 H 1 0.873 0.002 . 2 . 149 . A 15 VAL HG22 . 36106 1 156 . 1 1 15 15 VAL HG23 H 1 0.873 0.002 . 2 . 149 . A 15 VAL HG23 . 36106 1 157 . 1 1 15 15 VAL CA C 13 61.749 . . 1 . 145 . A 15 VAL CA . 36106 1 158 . 1 1 15 15 VAL CB C 13 33.976 . . 1 . 147 . A 15 VAL CB . 36106 1 159 . 1 1 15 15 VAL N N 15 129.219 . . 1 . 30 . A 15 VAL N . 36106 1 160 . 1 1 16 16 CYS H H 1 8.876 0.004 . 1 . 5 . A 16 CYS H . 36106 1 161 . 1 1 16 16 CYS HA H 1 5.685 0.002 . 1 . 106 . A 16 CYS HA . 36106 1 162 . 1 1 16 16 CYS HB2 H 1 2.643 0.001 . 2 . 151 . A 16 CYS HB2 . 36106 1 163 . 1 1 16 16 CYS HB3 H 1 2.926 0.001 . 2 . 152 . A 16 CYS HB3 . 36106 1 164 . 1 1 16 16 CYS CA C 13 55.193 . . 1 . 150 . A 16 CYS CA . 36106 1 165 . 1 1 16 16 CYS CB C 13 48.428 0.007 . 1 . 154 . A 16 CYS CB . 36106 1 166 . 1 1 16 16 CYS N N 15 125.617 . . 1 . 6 . A 16 CYS N . 36106 1 167 . 1 1 17 17 HIS H H 1 8.869 0.002 . 1 . 25 . A 17 HIS H . 36106 1 168 . 1 1 17 17 HIS HA H 1 4.814 . . 1 . 157 . A 17 HIS HA . 36106 1 169 . 1 1 17 17 HIS HB2 H 1 3.156 0.002 . 2 . 72 . A 17 HIS HB2 . 36106 1 170 . 1 1 17 17 HIS HB3 H 1 3.062 0.002 . 2 . 71 . A 17 HIS HB3 . 36106 1 171 . 1 1 17 17 HIS HD2 H 1 7.167 0.001 . 1 . 69 . A 17 HIS HD2 . 36106 1 172 . 1 1 17 17 HIS HE1 H 1 8.515 0.001 . 1 . 67 . A 17 HIS HE1 . 36106 1 173 . 1 1 17 17 HIS CB C 13 31.591 0.006 . 1 . 156 . A 17 HIS CB . 36106 1 174 . 1 1 17 17 HIS CD2 C 13 120.136 . . 1 . 70 . A 17 HIS CD2 . 36106 1 175 . 1 1 17 17 HIS CE1 C 13 136.232 . . 1 . 68 . A 17 HIS CE1 . 36106 1 176 . 1 1 17 17 HIS N N 15 118.123 . . 1 . 26 . A 17 HIS N . 36106 1 177 . 1 1 18 18 ARG H H 1 8.657 0.001 . 1 . 31 . A 18 ARG H . 36106 1 178 . 1 1 18 18 ARG HA H 1 4.747 0.0 . 1 . 189 . A 18 ARG HA . 36106 1 179 . 1 1 18 18 ARG HB2 H 1 1.610 0.004 . 1 . 181 . A 18 ARG HB2 . 36106 1 180 . 1 1 18 18 ARG HG3 H 1 1.395 0.005 . 1 . 183 . A 18 ARG HG3 . 36106 1 181 . 1 1 18 18 ARG HD2 H 1 3.039 0.003 . 1 . 178 . A 18 ARG HD2 . 36106 1 182 . 1 1 18 18 ARG HE H 1 7.127 0.0 . 1 . 214 . A 18 ARG HE . 36106 1 183 . 1 1 18 18 ARG CB C 13 31.652 . . 1 . 182 . A 18 ARG CB . 36106 1 184 . 1 1 18 18 ARG CG C 13 27.465 . . 1 . 184 . A 18 ARG CG . 36106 1 185 . 1 1 18 18 ARG CD C 13 43.664 . . 1 . 177 . A 18 ARG CD . 36106 1 186 . 1 1 18 18 ARG N N 15 124.302 . . 1 . 32 . A 18 ARG N . 36106 1 187 . 1 1 19 19 ARG H H 1 8.791 0.004 . 1 . 13 . A 19 ARG H . 36106 1 188 . 1 1 19 19 ARG HA H 1 4.317 0.003 . 1 . 77 . A 19 ARG HA . 36106 1 189 . 1 1 19 19 ARG HB2 H 1 0.792 0.006 . 2 . 187 . A 19 ARG HB2 . 36106 1 190 . 1 1 19 19 ARG HB3 H 1 0.918 0.008 . 2 . 185 . A 19 ARG HB3 . 36106 1 191 . 1 1 19 19 ARG HG2 H 1 1.289 0.003 . 2 . 144 . A 19 ARG HG2 . 36106 1 192 . 1 1 19 19 ARG HG3 H 1 1.157 0.003 . 2 . 143 . A 19 ARG HG3 . 36106 1 193 . 1 1 19 19 ARG HD2 H 1 3.096 0.002 . 1 . 141 . A 19 ARG HD2 . 36106 1 194 . 1 1 19 19 ARG HE H 1 7.139 0.002 . 1 . 213 . A 19 ARG HE . 36106 1 195 . 1 1 19 19 ARG CA C 13 54.450 . . 1 . 140 . A 19 ARG CA . 36106 1 196 . 1 1 19 19 ARG CB C 13 32.872 0.017 . 1 . 186 . A 19 ARG CB . 36106 1 197 . 1 1 19 19 ARG CG C 13 26.833 0.015 . 1 . 188 . A 19 ARG CG . 36106 1 198 . 1 1 19 19 ARG CD C 13 43.304 . . 1 . 142 . A 19 ARG CD . 36106 1 199 . 1 1 19 19 ARG N N 15 127.903 . . 1 . 14 . A 19 ARG N . 36106 1 200 . 1 1 20 20 CYS H H 1 8.177 0.001 . 1 . 15 . A 20 CYS H . 36106 1 201 . 1 1 20 20 CYS HA H 1 5.300 0.001 . 1 . 76 . A 20 CYS HA . 36106 1 202 . 1 1 20 20 CYS HB2 H 1 2.816 0.003 . 2 . 78 . A 20 CYS HB2 . 36106 1 203 . 1 1 20 20 CYS HB3 H 1 2.959 0.003 . 2 . 79 . A 20 CYS HB3 . 36106 1 204 . 1 1 20 20 CYS CA C 13 55.199 . . 1 . 104 . A 20 CYS CA . 36106 1 205 . 1 1 20 20 CYS CB C 13 48.700 0.005 . 1 . 155 . A 20 CYS CB . 36106 1 206 . 1 1 20 20 CYS N N 15 117.852 . . 1 . 16 . A 20 CYS N . 36106 1 207 . 1 1 21 21 ASN H H 1 8.786 0.001 . 1 . 27 . A 21 ASN H . 36106 1 208 . 1 1 21 21 ASN HA H 1 4.902 0.001 . 1 . 89 . A 21 ASN HA . 36106 1 209 . 1 1 21 21 ASN HB2 H 1 3.274 0.003 . 2 . 84 . A 21 ASN HB2 . 36106 1 210 . 1 1 21 21 ASN HB3 H 1 2.950 0.005 . 2 . 85 . A 21 ASN HB3 . 36106 1 211 . 1 1 21 21 ASN HD21 H 1 7.718 0.001 . 1 . 86 . A 21 ASN HD21 . 36106 1 212 . 1 1 21 21 ASN HD22 H 1 6.673 0.0 . 1 . 87 . A 21 ASN HD22 . 36106 1 213 . 1 1 21 21 ASN CB C 13 39.196 0.001 . 1 . 90 . A 21 ASN CB . 36106 1 214 . 1 1 21 21 ASN N N 15 121.109 . . 1 . 28 . A 21 ASN N . 36106 1 215 . 1 1 21 21 ASN ND2 N 15 110.876 0.001 . 1 . 88 . A 21 ASN ND2 . 36106 1 stop_ save_