################################### # 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_CKR-PNG-shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CKR-PNG-shifts _Assigned_chem_shift_list.Entry_ID 17032 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CKR-PNG_conditions _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-15N HSQC' . . . 17032 1 2 '2D 1H-13C HSQC' . . . 17032 1 3 '3D CBCA(CO)NH' . . . 17032 1 4 '3D C(CO)NH' . . . 17032 1 5 '3D HNCO' . . . 17032 1 6 '3D HNCACB' . . . 17032 1 7 '3D HBHA(CO)NH' . . . 17032 1 8 '3D H(CCO)NH' . . . 17032 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRPipe . . 17032 1 3 $NMRDraw . . 17032 1 4 $PINE . . 17032 1 5 $SPARKY . . 17032 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.Ambiguity_set_ID _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 4.284 0.003 . 1 . . . . . 1 ASP HA . 17032 1 2 . 1 1 1 1 ASP HB2 H 1 2.743 0.000 . 2 . . . . . 1 ASP HB2 . 17032 1 3 . 1 1 1 1 ASP HB3 H 1 2.799 0.000 . 2 . . . . . 1 ASP HB3 . 17032 1 4 . 1 1 1 1 ASP C C 13 172.189 0.000 . 1 . . . . . 1 ASP C . 17032 1 5 . 1 1 1 1 ASP CA C 13 53.249 0.067 . 1 . . . . . 1 ASP CA . 17032 1 6 . 1 1 1 1 ASP CB C 13 40.003 0.063 . 1 . . . . . 1 ASP CB . 17032 1 7 . 1 1 2 2 CYS H H 1 8.785 0.002 . 1 . . . . . 2 CYS H . 17032 1 8 . 1 1 2 2 CYS HA H 1 4.800 0.007 . 1 . . . . . 2 CYS HA . 17032 1 9 . 1 1 2 2 CYS HB2 H 1 2.958 0.003 . 1 . . . . . 2 CYS HB2 . 17032 1 10 . 1 1 2 2 CYS HB3 H 1 3.192 0.004 . 1 . . . . . 2 CYS HB3 . 17032 1 11 . 1 1 2 2 CYS C C 13 173.095 0.000 . 1 . . . . . 2 CYS C . 17032 1 12 . 1 1 2 2 CYS CA C 13 55.468 0.048 . 1 . . . . . 2 CYS CA . 17032 1 13 . 1 1 2 2 CYS CB C 13 43.648 0.056 . 1 . . . . . 2 CYS CB . 17032 1 14 . 1 1 2 2 CYS N N 15 118.797 0.011 . 1 . . . . . 2 CYS N . 17032 1 15 . 1 1 3 3 LYS H H 1 8.717 0.002 . 1 . . . . . 3 LYS H . 17032 1 16 . 1 1 3 3 LYS HA H 1 4.360 0.004 . 1 . . . . . 3 LYS HA . 17032 1 17 . 1 1 3 3 LYS HB2 H 1 1.688 0.000 . 2 . . . . . 3 LYS HB2 . 17032 1 18 . 1 1 3 3 LYS HB3 H 1 1.757 0.000 . 2 . . . . . 3 LYS HB3 . 17032 1 19 . 1 1 3 3 LYS HD2 H 1 1.647 0.006 . 2 . . . . . 3 LYS QD . 17032 1 20 . 1 1 3 3 LYS HD3 H 1 1.647 0.006 . 2 . . . . . 3 LYS QD . 17032 1 21 . 1 1 3 3 LYS HE2 H 1 2.954 0.001 . 2 . . . . . 3 LYS QE . 17032 1 22 . 1 1 3 3 LYS HE3 H 1 2.954 0.001 . 2 . . . . . 3 LYS QE . 17032 1 23 . 1 1 3 3 LYS HG2 H 1 1.365 0.002 . 2 . . . . . 3 LYS QG . 17032 1 24 . 1 1 3 3 LYS HG3 H 1 1.365 0.002 . 2 . . . . . 3 LYS QG . 17032 1 25 . 1 1 3 3 LYS C C 13 175.269 0.000 . 1 . . . . . 3 LYS C . 17032 1 26 . 1 1 3 3 LYS CA C 13 55.963 0.065 . 1 . . . . . 3 LYS CA . 17032 1 27 . 1 1 3 3 LYS CB C 13 33.453 0.059 . 1 . . . . . 3 LYS CB . 17032 1 28 . 1 1 3 3 LYS CD C 13 29.197 0.041 . 1 . . . . . 3 LYS CD . 17032 1 29 . 1 1 3 3 LYS CE C 13 42.173 0.013 . 1 . . . . . 3 LYS CE . 17032 1 30 . 1 1 3 3 LYS CG C 13 24.784 0.064 . 1 . . . . . 3 LYS CG . 17032 1 31 . 1 1 3 3 LYS N N 15 124.429 0.013 . 1 . . . . . 3 LYS N . 17032 1 32 . 1 1 4 4 ARG H H 1 8.336 0.002 . 1 . . . . . 4 ARG H . 17032 1 33 . 1 1 4 4 ARG HA H 1 4.522 0.005 . 1 . . . . . 4 ARG HA . 17032 1 34 . 1 1 4 4 ARG HB2 H 1 1.550 0.002 . 2 . . . . . 4 ARG HB2 . 17032 1 35 . 1 1 4 4 ARG HB3 H 1 1.789 0.002 . 2 . . . . . 4 ARG HB3 . 17032 1 36 . 1 1 4 4 ARG HD2 H 1 3.040 0.000 . 2 . . . . . 4 ARG HD2 . 17032 1 37 . 1 1 4 4 ARG HD3 H 1 3.083 0.001 . 2 . . . . . 4 ARG HD3 . 17032 1 38 . 1 1 4 4 ARG HG2 H 1 1.457 0.000 . 2 . . . . . 4 ARG HG2 . 17032 1 39 . 1 1 4 4 ARG HG3 H 1 1.557 0.004 . 2 . . . . . 4 ARG HG3 . 17032 1 40 . 1 1 4 4 ARG C C 13 176.063 0.000 . 1 . . . . . 4 ARG C . 17032 1 41 . 1 1 4 4 ARG CA C 13 55.331 0.045 . 1 . . . . . 4 ARG CA . 17032 1 42 . 1 1 4 4 ARG CB C 13 31.541 0.039 . 1 . . . . . 4 ARG CB . 17032 1 43 . 1 1 4 4 ARG CD C 13 43.276 0.005 . 1 . . . . . 4 ARG CD . 17032 1 44 . 1 1 4 4 ARG CG C 13 27.346 0.022 . 1 . . . . . 4 ARG CG . 17032 1 45 . 1 1 4 4 ARG N N 15 124.257 0.007 . 1 . . . . . 4 ARG N . 17032 1 46 . 1 1 5 5 LYS H H 1 8.549 0.002 . 1 . . . . . 5 LYS H . 17032 1 47 . 1 1 5 5 LYS HA H 1 4.185 0.004 . 1 . . . . . 5 LYS HA . 17032 1 48 . 1 1 5 5 LYS HB2 H 1 1.512 0.005 . 2 . . . . . 5 LYS QB . 17032 1 49 . 1 1 5 5 LYS HB3 H 1 1.512 0.005 . 2 . . . . . 5 LYS QB . 17032 1 50 . 1 1 5 5 LYS HD2 H 1 1.478 0.006 . 2 . . . . . 5 LYS QD . 17032 1 51 . 1 1 5 5 LYS HD3 H 1 1.478 0.006 . 2 . . . . . 5 LYS QD . 17032 1 52 . 1 1 5 5 LYS HE2 H 1 2.708 0.001 . 2 . . . . . 5 LYS HE2 . 17032 1 53 . 1 1 5 5 LYS HE3 H 1 2.750 0.001 . 2 . . . . . 5 LYS HE3 . 17032 1 54 . 1 1 5 5 LYS HG2 H 1 0.935 0.000 . 2 . . . . . 5 LYS HG2 . 17032 1 55 . 1 1 5 5 LYS HG3 H 1 1.115 0.003 . 2 . . . . . 5 LYS HG3 . 17032 1 56 . 1 1 5 5 LYS C C 13 174.340 0.000 . 1 . . . . . 5 LYS C . 17032 1 57 . 1 1 5 5 LYS CA C 13 56.126 0.040 . 1 . . . . . 5 LYS CA . 17032 1 58 . 1 1 5 5 LYS CB C 13 33.925 0.042 . 1 . . . . . 5 LYS CB . 17032 1 59 . 1 1 5 5 LYS CD C 13 29.299 0.048 . 1 . . . . . 5 LYS CD . 17032 1 60 . 1 1 5 5 LYS CE C 13 42.120 0.028 . 1 . . . . . 5 LYS CE . 17032 1 61 . 1 1 5 5 LYS CG C 13 24.924 0.001 . 1 . . . . . 5 LYS CG . 17032 1 62 . 1 1 5 5 LYS N N 15 124.791 0.011 . 1 . . . . . 5 LYS N . 17032 1 63 . 1 1 6 6 VAL H H 1 8.172 0.002 . 1 . . . . . 6 VAL H . 17032 1 64 . 1 1 6 6 VAL HA H 1 4.403 0.004 . 1 . . . . . 6 VAL HA . 17032 1 65 . 1 1 6 6 VAL HB H 1 1.853 0.001 . 1 . . . . . 6 VAL HB . 17032 1 66 . 1 1 6 6 VAL HG11 H 1 0.855 0.004 . 2 . . . . . 6 VAL HG1 . 17032 1 67 . 1 1 6 6 VAL HG12 H 1 0.855 0.004 . 2 . . . . . 6 VAL HG1 . 17032 1 68 . 1 1 6 6 VAL HG13 H 1 0.855 0.004 . 2 . . . . . 6 VAL HG1 . 17032 1 69 . 1 1 6 6 VAL HG21 H 1 0.895 0.002 . 2 . . . . . 6 VAL HG2 . 17032 1 70 . 1 1 6 6 VAL HG22 H 1 0.895 0.002 . 2 . . . . . 6 VAL HG2 . 17032 1 71 . 1 1 6 6 VAL HG23 H 1 0.895 0.002 . 2 . . . . . 6 VAL HG2 . 17032 1 72 . 1 1 6 6 VAL C C 13 176.580 0.000 . 1 . . . . . 6 VAL C . 17032 1 73 . 1 1 6 6 VAL CA C 13 61.335 0.058 . 1 . . . . . 6 VAL CA . 17032 1 74 . 1 1 6 6 VAL CB C 13 32.791 0.053 . 1 . . . . . 6 VAL CB . 17032 1 75 . 1 1 6 6 VAL CG1 C 13 21.084 0.011 . 2 . . . . . 6 VAL CG1 . 17032 1 76 . 1 1 6 6 VAL CG2 C 13 20.938 0.004 . 2 . . . . . 6 VAL CG2 . 17032 1 77 . 1 1 6 6 VAL N N 15 123.935 0.013 . 1 . . . . . 6 VAL N . 17032 1 78 . 1 1 7 7 TYR H H 1 8.923 0.002 . 1 . . . . . 7 TYR H . 17032 1 79 . 1 1 7 7 TYR HA H 1 4.665 0.004 . 1 . . . . . 7 TYR HA . 17032 1 80 . 1 1 7 7 TYR HB2 H 1 2.915 0.002 . 2 . . . . . 7 TYR HB2 . 17032 1 81 . 1 1 7 7 TYR HB3 H 1 3.171 0.000 . 2 . . . . . 7 TYR HB3 . 17032 1 82 . 1 1 7 7 TYR CA C 13 57.651 0.036 . 1 . . . . . 7 TYR CA . 17032 1 83 . 1 1 7 7 TYR CB C 13 37.212 0.065 . 1 . . . . . 7 TYR CB . 17032 1 84 . 1 1 7 7 TYR N N 15 127.380 0.018 . 1 . . . . . 7 TYR N . 17032 1 85 . 1 1 8 8 PRO HA H 1 4.368 0.002 . 1 . . . . . 8 PRO HA . 17032 1 86 . 1 1 8 8 PRO HB2 H 1 1.962 0.002 . 2 . . . . . 8 PRO HB2 . 17032 1 87 . 1 1 8 8 PRO HB3 H 1 2.414 0.002 . 2 . . . . . 8 PRO HB3 . 17032 1 88 . 1 1 8 8 PRO HD2 H 1 3.980 0.002 . 2 . . . . . 8 PRO QD . 17032 1 89 . 1 1 8 8 PRO HD3 H 1 3.980 0.002 . 2 . . . . . 8 PRO QD . 17032 1 90 . 1 1 8 8 PRO HG2 H 1 2.080 0.000 . 2 . . . . . 8 PRO HG2 . 17032 1 91 . 1 1 8 8 PRO HG3 H 1 2.169 0.011 . 2 . . . . . 8 PRO HG3 . 17032 1 92 . 1 1 8 8 PRO C C 13 176.789 0.000 . 1 . . . . . 8 PRO C . 17032 1 93 . 1 1 8 8 PRO CA C 13 65.435 0.071 . 1 . . . . . 8 PRO CA . 17032 1 94 . 1 1 8 8 PRO CB C 13 31.863 0.041 . 1 . . . . . 8 PRO CB . 17032 1 95 . 1 1 8 8 PRO CD C 13 50.950 0.068 . 1 . . . . . 8 PRO CD . 17032 1 96 . 1 1 8 8 PRO CG C 13 27.834 0.032 . 1 . . . . . 8 PRO CG . 17032 1 97 . 1 1 9 9 ASN H H 1 7.860 0.002 . 1 . . . . . 9 ASN H . 17032 1 98 . 1 1 9 9 ASN HA H 1 4.624 0.006 . 1 . . . . . 9 ASN HA . 17032 1 99 . 1 1 9 9 ASN HB2 H 1 2.844 0.001 . 2 . . . . . 9 ASN HB2 . 17032 1 100 . 1 1 9 9 ASN HB3 H 1 3.222 0.002 . 2 . . . . . 9 ASN HB3 . 17032 1 101 . 1 1 9 9 ASN HD21 H 1 6.885 0.000 . 2 . . . . . 9 ASN HD21 . 17032 1 102 . 1 1 9 9 ASN HD22 H 1 7.609 0.000 . 2 . . . . . 9 ASN HD22 . 17032 1 103 . 1 1 9 9 ASN C C 13 176.403 0.000 . 1 . . . . . 9 ASN C . 17032 1 104 . 1 1 9 9 ASN CA C 13 52.717 0.029 . 1 . . . . . 9 ASN CA . 17032 1 105 . 1 1 9 9 ASN CB C 13 37.289 0.062 . 1 . . . . . 9 ASN CB . 17032 1 106 . 1 1 9 9 ASN N N 15 112.854 0.015 . 1 . . . . . 9 ASN N . 17032 1 107 . 1 1 9 9 ASN ND2 N 15 111.242 0.000 . 1 . . . . . 9 ASN ND2 . 17032 1 108 . 1 1 10 10 GLY H H 1 8.566 0.011 . 1 . . . . . 10 GLY H . 17032 1 109 . 1 1 10 10 GLY HA2 H 1 3.604 0.005 . 2 . . . . . 10 GLY HA2 . 17032 1 110 . 1 1 10 10 GLY HA3 H 1 4.302 0.004 . 2 . . . . . 10 GLY HA3 . 17032 1 111 . 1 1 10 10 GLY C C 13 174.439 0.000 . 1 . . . . . 10 GLY C . 17032 1 112 . 1 1 10 10 GLY CA C 13 45.175 0.042 . 1 . . . . . 10 GLY CA . 17032 1 113 . 1 1 10 10 GLY N N 15 109.321 0.010 . 1 . . . . . 10 GLY N . 17032 1 114 . 1 1 11 11 SER H H 1 7.893 0.002 . 1 . . . . . 11 SER H . 17032 1 115 . 1 1 11 11 SER HA H 1 4.424 0.004 . 1 . . . . . 11 SER HA . 17032 1 116 . 1 1 11 11 SER HB2 H 1 3.914 0.007 . 2 . . . . . 11 SER HB2 . 17032 1 117 . 1 1 11 11 SER HB3 H 1 3.960 0.008 . 2 . . . . . 11 SER HB3 . 17032 1 118 . 1 1 11 11 SER C C 13 172.440 0.000 . 1 . . . . . 11 SER C . 17032 1 119 . 1 1 11 11 SER CA C 13 58.911 0.067 . 1 . . . . . 11 SER CA . 17032 1 120 . 1 1 11 11 SER CB C 13 64.198 0.062 . 1 . . . . . 11 SER CB . 17032 1 121 . 1 1 11 11 SER N N 15 116.540 0.008 . 1 . . . . . 11 SER N . 17032 1 122 . 1 1 12 12 ILE H H 1 8.344 0.002 . 1 . . . . . 12 ILE H . 17032 1 123 . 1 1 12 12 ILE HA H 1 4.759 0.005 . 1 . . . . . 12 ILE HA . 17032 1 124 . 1 1 12 12 ILE HB H 1 1.705 0.001 . 1 . . . . . 12 ILE HB . 17032 1 125 . 1 1 12 12 ILE HD11 H 1 0.841 0.007 . 1 . . . . . 12 ILE HD1 . 17032 1 126 . 1 1 12 12 ILE HD12 H 1 0.841 0.007 . 1 . . . . . 12 ILE HD1 . 17032 1 127 . 1 1 12 12 ILE HD13 H 1 0.841 0.007 . 1 . . . . . 12 ILE HD1 . 17032 1 128 . 1 1 12 12 ILE HG12 H 1 1.100 0.002 . 2 . . . . . 12 ILE HG12 . 17032 1 129 . 1 1 12 12 ILE HG13 H 1 1.566 0.005 . 2 . . . . . 12 ILE HG13 . 17032 1 130 . 1 1 12 12 ILE HG21 H 1 0.889 0.003 . 1 . . . . . 12 ILE HG2 . 17032 1 131 . 1 1 12 12 ILE HG22 H 1 0.889 0.003 . 1 . . . . . 12 ILE HG2 . 17032 1 132 . 1 1 12 12 ILE HG23 H 1 0.889 0.003 . 1 . . . . . 12 ILE HG2 . 17032 1 133 . 1 1 12 12 ILE C C 13 176.771 0.000 . 1 . . . . . 12 ILE C . 17032 1 134 . 1 1 12 12 ILE CA C 13 60.450 0.053 . 1 . . . . . 12 ILE CA . 17032 1 135 . 1 1 12 12 ILE CB C 13 40.270 0.045 . 1 . . . . . 12 ILE CB . 17032 1 136 . 1 1 12 12 ILE CD1 C 13 13.421 0.071 . 1 . . . . . 12 ILE CD1 . 17032 1 137 . 1 1 12 12 ILE CG1 C 13 27.553 0.054 . 1 . . . . . 12 ILE CG1 . 17032 1 138 . 1 1 12 12 ILE CG2 C 13 17.943 0.077 . 1 . . . . . 12 ILE CG2 . 17032 1 139 . 1 1 12 12 ILE N N 15 120.129 0.017 . 1 . . . . . 12 ILE N . 17032 1 140 . 1 1 13 13 SER H H 1 8.642 0.001 . 1 . . . . . 13 SER H . 17032 1 141 . 1 1 13 13 SER HA H 1 4.466 0.006 . 1 . . . . . 13 SER HA . 17032 1 142 . 1 1 13 13 SER HB2 H 1 3.664 0.001 . 2 . . . . . 13 SER HB2 . 17032 1 143 . 1 1 13 13 SER HB3 H 1 3.709 0.010 . 2 . . . . . 13 SER HB3 . 17032 1 144 . 1 1 13 13 SER C C 13 173.739 0.000 . 1 . . . . . 13 SER C . 17032 1 145 . 1 1 13 13 SER CA C 13 58.146 0.054 . 1 . . . . . 13 SER CA . 17032 1 146 . 1 1 13 13 SER CB C 13 64.801 0.093 . 1 . . . . . 13 SER CB . 17032 1 147 . 1 1 13 13 SER N N 15 120.814 0.019 . 1 . . . . . 13 SER N . 17032 1 148 . 1 1 14 14 ASP H H 1 8.451 0.002 . 1 . . . . . 14 ASP H . 17032 1 149 . 1 1 14 14 ASP HA H 1 4.676 0.002 . 1 . . . . . 14 ASP HA . 17032 1 150 . 1 1 14 14 ASP HB2 H 1 2.439 0.006 . 2 . . . . . 14 ASP HB2 . 17032 1 151 . 1 1 14 14 ASP HB3 H 1 2.545 0.005 . 2 . . . . . 14 ASP HB3 . 17032 1 152 . 1 1 14 14 ASP C C 13 175.561 0.000 . 1 . . . . . 14 ASP C . 17032 1 153 . 1 1 14 14 ASP CA C 13 54.662 0.044 . 1 . . . . . 14 ASP CA . 17032 1 154 . 1 1 14 14 ASP CB C 13 41.149 0.064 . 1 . . . . . 14 ASP CB . 17032 1 155 . 1 1 14 14 ASP N N 15 121.502 0.016 . 1 . . . . . 14 ASP N . 17032 1 156 . 1 1 15 15 TYR H H 1 8.085 0.002 . 1 . . . . . 15 TYR H . 17032 1 157 . 1 1 15 15 TYR HA H 1 4.738 0.003 . 1 . . . . . 15 TYR HA . 17032 1 158 . 1 1 15 15 TYR HB2 H 1 2.908 0.000 . 2 . . . . . 15 TYR HB2 . 17032 1 159 . 1 1 15 15 TYR HB3 H 1 3.028 0.003 . 2 . . . . . 15 TYR HB3 . 17032 1 160 . 1 1 15 15 TYR C C 13 174.814 0.000 . 1 . . . . . 15 TYR C . 17032 1 161 . 1 1 15 15 TYR CA C 13 56.559 0.054 . 1 . . . . . 15 TYR CA . 17032 1 162 . 1 1 15 15 TYR CB C 13 39.965 0.069 . 1 . . . . . 15 TYR CB . 17032 1 163 . 1 1 15 15 TYR N N 15 119.015 0.014 . 1 . . . . . 15 TYR N . 17032 1 164 . 1 1 16 16 CYS H H 1 8.620 0.007 . 1 . . . . . 16 CYS H . 17032 1 165 . 1 1 16 16 CYS HA H 1 4.683 0.003 . 1 . . . . . 16 CYS HA . 17032 1 166 . 1 1 16 16 CYS HB2 H 1 2.750 0.013 . 1 . . . . . 16 CYS HB2 . 17032 1 167 . 1 1 16 16 CYS HB3 H 1 2.953 0.002 . 1 . . . . . 16 CYS HB3 . 17032 1 168 . 1 1 16 16 CYS C C 13 174.006 0.000 . 1 . . . . . 16 CYS C . 17032 1 169 . 1 1 16 16 CYS CA C 13 54.790 0.039 . 1 . . . . . 16 CYS CA . 17032 1 170 . 1 1 16 16 CYS CB C 13 42.317 0.055 . 1 . . . . . 16 CYS CB . 17032 1 171 . 1 1 16 16 CYS N N 15 121.469 0.026 . 1 . . . . . 16 CYS N . 17032 1 172 . 1 1 17 17 GLU H H 1 8.559 0.001 . 1 . . . . . 17 GLU H . 17032 1 173 . 1 1 17 17 GLU HA H 1 4.246 0.006 . 1 . . . . . 17 GLU HA . 17032 1 174 . 1 1 17 17 GLU HB2 H 1 1.793 0.001 . 2 . . . . . 17 GLU HB2 . 17032 1 175 . 1 1 17 17 GLU HB3 H 1 1.942 0.001 . 2 . . . . . 17 GLU HB3 . 17032 1 176 . 1 1 17 17 GLU HG2 H 1 2.178 0.003 . 2 . . . . . 17 GLU QG . 17032 1 177 . 1 1 17 17 GLU HG3 H 1 2.178 0.003 . 2 . . . . . 17 GLU QG . 17032 1 178 . 1 1 17 17 GLU C C 13 174.889 0.000 . 1 . . . . . 17 GLU C . 17032 1 179 . 1 1 17 17 GLU CA C 13 56.462 0.063 . 1 . . . . . 17 GLU CA . 17032 1 180 . 1 1 17 17 GLU CB C 13 31.095 0.065 . 1 . . . . . 17 GLU CB . 17032 1 181 . 1 1 17 17 GLU CG C 13 36.022 0.037 . 1 . . . . . 17 GLU CG . 17032 1 182 . 1 1 17 17 GLU N N 15 123.097 0.021 . 1 . . . . . 17 GLU N . 17032 1 183 . 1 1 18 18 TYR H H 1 7.921 0.002 . 1 . . . . . 18 TYR H . 17032 1 184 . 1 1 18 18 TYR HA H 1 4.377 0.000 . 1 . . . . . 18 TYR HA . 17032 1 185 . 1 1 18 18 TYR HB2 H 1 2.812 0.000 . 2 . . . . . 18 TYR HB2 . 17032 1 186 . 1 1 18 18 TYR HB3 H 1 3.097 0.000 . 2 . . . . . 18 TYR HB3 . 17032 1 187 . 1 1 18 18 TYR CA C 13 59.477 0.060 . 1 . . . . . 18 TYR CA . 17032 1 188 . 1 1 18 18 TYR CB C 13 39.681 0.060 . 1 . . . . . 18 TYR CB . 17032 1 189 . 1 1 18 18 TYR N N 15 126.304 0.021 . 1 . . . . . 18 TYR N . 17032 1 stop_ save_