################################### # 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 51400 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _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' . . . 51400 1 2 '2D 1H-1H NOESY' . . . 51400 1 3 '2D 1H-13C HSQC/HMQC' . . . 51400 1 4 '2D 1H-15N HSQC/HMQC' . . . 51400 1 5 'HMBC 13C (H_[C].Jmultibond)' . . . 51400 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 1 $software_1 . . 51400 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 THR HA H 1 3.736 0.003 . 1 . . 102 . . 1 THR HA . 51400 1 2 . 1 . 1 1 1 THR HB H 1 3.987 0.008 . 1 . . 91 . . 1 THR HB . 51400 1 3 . 1 . 1 1 1 THR HG21 H 1 1.152 0.004 . 1 . . 103 . . 1 THR HG1 . 51400 1 4 . 1 . 1 1 1 THR HG22 H 1 1.152 0.004 . 1 . . 103 . . 1 THR HG1 . 51400 1 5 . 1 . 1 1 1 THR HG23 H 1 1.152 0.004 . 1 . . 103 . . 1 THR HG1 . 51400 1 6 . 1 . 1 1 1 THR C C 13 170.315 0.01 . 1 . . 167 . . 1 THR C . 51400 1 7 . 1 . 1 1 1 THR CA C 13 61.336 0.043 . 1 . . 183 . . 1 THR CA . 51400 1 8 . 1 . 1 1 1 THR CB C 13 69.078 0.042 . 1 . . 92 . . 1 THR CB . 51400 1 9 . 1 . 1 1 1 THR CG2 C 13 21.423 0.045 . 1 . . 104 . . 1 THR CG2 . 51400 1 10 . 1 . 1 2 2 TYR H H 1 8.681 0.002 . 1 . . 1 . . 2 TYR H . 51400 1 11 . 1 . 1 2 2 TYR HA H 1 4.483 0.003 . 1 . . 2 . . 2 TYR HA . 51400 1 12 . 1 . 1 2 2 TYR HB2 H 1 2.904 0.004 . 2 . . 3 . . 2 TYR HB2 . 51400 1 13 . 1 . 1 2 2 TYR HB3 H 1 2.827 0.003 . 2 . . 4 . . 2 TYR HB3 . 51400 1 14 . 1 . 1 2 2 TYR C C 13 174.733 . . 1 . . 186 . . 2 TYR C . 51400 1 15 . 1 . 1 2 2 TYR CA C 13 58.177 . . 1 . . 87 . . 2 TYR CA . 51400 1 16 . 1 . 1 2 2 TYR CB C 13 38.969 0.005 . 1 . . 135 . . 2 TYR CB . 51400 1 17 . 1 . 1 2 2 TYR N N 15 125.237 . . 1 . . 144 . . 2 TYR N . 51400 1 18 . 1 . 1 3 3 HIS H H 1 8.258 0.001 . 1 . . 34 . . 3 HIS H . 51400 1 19 . 1 . 1 3 3 HIS HA H 1 4.513 0.001 . 1 . . 35 . . 3 HIS HA . 51400 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.043 0.004 . 2 . . 36 . . 3 HIS HB2 . 51400 1 21 . 1 . 1 3 3 HIS HB3 H 1 2.950 0.004 . 2 . . 37 . . 3 HIS HB3 . 51400 1 22 . 1 . 1 3 3 HIS C C 13 173.206 0.013 . 1 . . 169 . . 3 HIS C . 51400 1 23 . 1 . 1 3 3 HIS CA C 13 54.901 . . 1 . . 88 . . 3 HIS CA . 51400 1 24 . 1 . 1 3 3 HIS CB C 13 29.567 0.001 . 1 . . 97 . . 3 HIS CB . 51400 1 25 . 1 . 1 3 3 HIS N N 15 122.896 . . 1 . . 159 . . 3 HIS N . 51400 1 26 . 1 . 1 4 4 VAL H H 1 8.113 0.003 . 1 . . 66 . . 4 VAL H . 51400 1 27 . 1 . 1 4 4 VAL HA H 1 3.886 0.004 . 1 . . 67 . . 4 VAL HA . 51400 1 28 . 1 . 1 4 4 VAL HB H 1 1.896 0.004 . 1 . . 105 . . 4 VAL HB . 51400 1 29 . 1 . 1 4 4 VAL HG11 H 1 0.829 0.011 . 1 . . 70 . . 4 VAL HG11 . 51400 1 30 . 1 . 1 4 4 VAL HG12 H 1 0.829 0.011 . 1 . . 70 . . 4 VAL HG12 . 51400 1 31 . 1 . 1 4 4 VAL HG13 H 1 0.829 0.011 . 1 . . 70 . . 4 VAL HG13 . 51400 1 32 . 1 . 1 4 4 VAL C C 13 175.462 0.005 . 1 . . 168 . . 4 VAL C . 51400 1 33 . 1 . 1 4 4 VAL CA C 13 62.244 . . 1 . . 93 . . 4 VAL CA . 51400 1 34 . 1 . 1 4 4 VAL CB C 13 32.846 0.042 . 1 . . 131 . . 4 VAL CB . 51400 1 35 . 1 . 1 4 4 VAL CG1 C 13 20.601 0.068 . 1 . . 126 . . 4 VAL CG1 . 51400 1 36 . 1 . 1 4 4 VAL N N 15 122.655 . . 1 . . 152 . . 4 VAL N . 51400 1 37 . 1 . 1 5 5 ASP H H 1 8.488 0.003 . 1 . . 6 . . 5 ASP H . 51400 1 38 . 1 . 1 5 5 ASP HA H 1 4.572 0.004 . 1 . . 7 . . 5 ASP HA . 51400 1 39 . 1 . 1 5 5 ASP HB2 H 1 2.803 0.005 . 2 . . 9 . . 5 ASP HB2 . 51400 1 40 . 1 . 1 5 5 ASP HB3 H 1 2.666 0.008 . 2 . . 11 . . 5 ASP HB3 . 51400 1 41 . 1 . 1 5 5 ASP C C 13 175.160 0.013 . 1 . . 170 . . 5 ASP C . 51400 1 42 . 1 . 1 5 5 ASP CA C 13 53.125 0.059 . 1 . . 141 . . 5 ASP CA . 51400 1 43 . 1 . 1 5 5 ASP CB C 13 39.113 0.002 . 1 . . 137 . . 5 ASP CB . 51400 1 44 . 1 . 1 5 5 ASP N N 15 123.883 . . 1 . . 146 . . 5 ASP N . 51400 1 45 . 1 . 1 6 6 ALA H H 1 8.312 0.002 . 1 . . 24 . . 6 ALA H . 51400 1 46 . 1 . 1 6 6 ALA HA H 1 4.150 0.007 . 1 . . 23 . . 6 ALA HA . 51400 1 47 . 1 . 1 6 6 ALA HB1 H 1 1.278 0.004 . 1 . . 25 . . 6 ALA HB1 . 51400 1 48 . 1 . 1 6 6 ALA HB2 H 1 1.278 0.004 . 1 . . 25 . . 6 ALA HB2 . 51400 1 49 . 1 . 1 6 6 ALA HB3 H 1 1.278 0.004 . 1 . . 25 . . 6 ALA HB3 . 51400 1 50 . 1 . 1 6 6 ALA C C 13 177.445 0.015 . 1 . . 166 . . 6 ALA C . 51400 1 51 . 1 . 1 6 6 ALA CA C 13 52.957 0.042 . 1 . . 79 . . 6 ALA CA . 51400 1 52 . 1 . 1 6 6 ALA CB C 13 19.136 0.052 . 1 . . 99 . . 6 ALA CB . 51400 1 53 . 1 . 1 6 6 ALA N N 15 125.399 . . 1 . . 145 . . 6 ALA N . 51400 1 54 . 1 . 1 7 7 ASN H H 1 8.246 0.002 . 1 . . 48 . . 7 ASN H . 51400 1 55 . 1 . 1 7 7 ASN HA H 1 4.560 0.003 . 1 . . 49 . . 7 ASN HA . 51400 1 56 . 1 . 1 7 7 ASN HB2 H 1 2.754 0.004 . 2 . . 41 . . 7 ASN HB2 . 51400 1 57 . 1 . 1 7 7 ASN HB3 H 1 2.646 0.007 . 2 . . 42 . . 7 ASN HB3 . 51400 1 58 . 1 . 1 7 7 ASN HD21 H 1 7.534 0.002 . 1 . . 100 . . 7 ASN HD21 . 51400 1 59 . 1 . 1 7 7 ASN HD22 H 1 6.848 0.001 . 1 . . 101 . . 7 ASN HD22 . 51400 1 60 . 1 . 1 7 7 ASN C C 13 174.964 0.016 . 1 . . 177 . . 7 ASN C . 51400 1 61 . 1 . 1 7 7 ASN CA C 13 53.192 0.018 . 1 . . 184 . . 7 ASN CA . 51400 1 62 . 1 . 1 7 7 ASN CB C 13 38.643 0.018 . 1 . . 136 . . 7 ASN CB . 51400 1 63 . 1 . 1 7 7 ASN N N 15 116.719 . . 1 . . 156 . . 7 ASN N . 51400 1 64 . 1 . 1 7 7 ASN ND2 N 15 112.865 0.0 . 1 . . 165 . . 7 ASN ND2 . 51400 1 65 . 1 . 1 8 8 ASP H H 1 8.077 0.001 . 1 . . 71 . . 8 ASP H . 51400 1 66 . 1 . 1 8 8 ASP HA H 1 4.539 0.001 . 1 . . 72 . . 8 ASP HA . 51400 1 67 . 1 . 1 8 8 ASP HB2 H 1 2.737 0.004 . 2 . . 73 . . 8 ASP HB2 . 51400 1 68 . 1 . 1 8 8 ASP HB3 H 1 2.715 0.003 . 2 . . 74 . . 8 ASP HB3 . 51400 1 69 . 1 . 1 8 8 ASP C C 13 175.399 0.029 . 1 . . 173 . . 8 ASP C . 51400 1 70 . 1 . 1 8 8 ASP CA C 13 53.401 0.001 . 1 . . 89 . . 8 ASP CA . 51400 1 71 . 1 . 1 8 8 ASP CB C 13 38.646 . . 1 . . 140 . . 8 ASP CB . 51400 1 72 . 1 . 1 8 8 ASP N N 15 119.183 . . 1 . . 150 . . 8 ASP N . 51400 1 73 . 1 . 1 9 9 HIS H H 1 8.439 0.006 . 1 . . 12 . . 9 HIS H . 51400 1 74 . 1 . 1 9 9 HIS HA H 1 4.602 0.001 . 1 . . 13 . . 9 HIS HA . 51400 1 75 . 1 . 1 9 9 HIS HB2 H 1 3.232 0.006 . 2 . . 15 . . 9 HIS HB2 . 51400 1 76 . 1 . 1 9 9 HIS HB3 H 1 3.109 0.005 . 2 . . 16 . . 9 HIS HB3 . 51400 1 77 . 1 . 1 9 9 HIS C C 13 174.311 0.04 . 1 . . 175 . . 9 HIS C . 51400 1 78 . 1 . 1 9 9 HIS CA C 13 55.553 0.096 . 1 . . 90 . . 9 HIS CA . 51400 1 79 . 1 . 1 9 9 HIS CB C 13 28.461 0.007 . 1 . . 96 . . 9 HIS CB . 51400 1 80 . 1 . 1 9 9 HIS N N 15 118.728 . . 1 . . 147 . . 9 HIS N . 51400 1 81 . 1 . 1 10 10 ASP H H 1 8.282 0.002 . 1 . . 26 . . 10 ASP H . 51400 1 82 . 1 . 1 10 10 ASP HA H 1 4.579 0.004 . 1 . . 27 . . 10 ASP HA . 51400 1 83 . 1 . 1 10 10 ASP HB2 H 1 2.793 0.004 . 2 . . 29 . . 10 ASP HB2 . 51400 1 84 . 1 . 1 10 10 ASP HB3 H 1 2.709 0.008 . 2 . . 30 . . 10 ASP HB3 . 51400 1 85 . 1 . 1 10 10 ASP C C 13 175.525 0.01 . 1 . . 174 . . 10 ASP C . 51400 1 86 . 1 . 1 10 10 ASP CA C 13 53.671 0.016 . 1 . . 185 . . 10 ASP CA . 51400 1 87 . 1 . 1 10 10 ASP CB C 13 38.896 0.012 . 1 . . 138 . . 10 ASP CB . 51400 1 88 . 1 . 1 10 10 ASP N N 15 119.686 . . 1 . . 149 . . 10 ASP N . 51400 1 89 . 1 . 1 11 11 GLN H H 1 8.357 0.001 . 1 . . 17 . . 11 GLN H . 51400 1 90 . 1 . 1 11 11 GLN HA H 1 4.255 0.008 . 1 . . 18 . . 11 GLN HA . 51400 1 91 . 1 . 1 11 11 GLN HB2 H 1 2.062 0.004 . 2 . . 20 . . 11 GLN HB2 . 51400 1 92 . 1 . 1 11 11 GLN HB3 H 1 1.903 0.007 . 2 . . 22 . . 11 GLN HB3 . 51400 1 93 . 1 . 1 11 11 GLN HG2 H 1 2.291 0.006 . 1 . . 19 . . 11 GLN HG2 . 51400 1 94 . 1 . 1 11 11 GLN C C 13 176.110 0.009 . 1 . . 181 . . 11 GLN C . 51400 1 95 . 1 . 1 11 11 GLN CA C 13 56.515 . . 1 . . 81 . . 11 GLN CA . 51400 1 96 . 1 . 1 11 11 GLN CB C 13 29.262 0.003 . 1 . . 130 . . 11 GLN CB . 51400 1 97 . 1 . 1 11 11 GLN CG C 13 33.803 . . 1 . . 98 . . 11 GLN CG . 51400 1 98 . 1 . 1 11 11 GLN N N 15 121.044 . . 1 . . 148 . . 11 GLN N . 51400 1 99 . 1 . 1 12 12 SER H H 1 8.262 0.003 . 1 . . 31 . . 12 SER H . 51400 1 100 . 1 . 1 12 12 SER HA H 1 4.315 0.002 . 1 . . 32 . . 12 SER HA . 51400 1 101 . 1 . 1 12 12 SER HB2 H 1 3.795 0.004 . 1 . . 33 . . 12 SER HB2 . 51400 1 102 . 1 . 1 12 12 SER C C 13 174.631 0.0 . 1 . . 178 . . 12 SER C . 51400 1 103 . 1 . 1 12 12 SER CA C 13 58.736 . . 1 . . 84 . . 12 SER CA . 51400 1 104 . 1 . 1 12 12 SER CB C 13 63.679 0.058 . 1 . . 95 . . 12 SER CB . 51400 1 105 . 1 . 1 12 12 SER N N 15 116.666 . . 1 . . 155 . . 12 SER N . 51400 1 106 . 1 . 1 13 13 ARG H H 1 8.198 0.002 . 1 . . 62 . . 13 ARG H . 51400 1 107 . 1 . 1 13 13 ARG HA H 1 4.262 0.002 . 1 . . 63 . . 13 ARG HA . 51400 1 108 . 1 . 1 13 13 ARG HB2 H 1 1.666 0.005 . 2 . . 114 . . 13 ARG HB2 . 51400 1 109 . 1 . 1 13 13 ARG HB3 H 1 1.782 0.004 . 2 . . 115 . . 13 ARG HB3 . 51400 1 110 . 1 . 1 13 13 ARG HG2 H 1 1.552 0.006 . 2 . . 64 . . 13 ARG HG2 . 51400 1 111 . 1 . 1 13 13 ARG HG3 H 1 1.521 0.001 . 2 . . 65 . . 13 ARG HG3 . 51400 1 112 . 1 . 1 13 13 ARG HD2 H 1 3.089 0.003 . 1 . . 113 . . 13 ARG HD2 . 51400 1 113 . 1 . 1 13 13 ARG HE H 1 7.071 0.002 . 1 . . 162 . . 13 ARG HE . 51400 1 114 . 1 . 1 13 13 ARG C C 13 174.738 . . 1 . . 182 . . 13 ARG C . 51400 1 115 . 1 . 1 13 13 ARG CA C 13 56.178 . . 1 . . 82 . . 13 ARG CA . 51400 1 116 . 1 . 1 13 13 ARG CB C 13 30.680 0.04 . 1 . . 128 . . 13 ARG CB . 51400 1 117 . 1 . 1 13 13 ARG CG C 13 27.066 0.052 . 1 . . 123 . . 13 ARG CG . 51400 1 118 . 1 . 1 13 13 ARG CD C 13 43.367 . . 1 . . 120 . . 13 ARG CD . 51400 1 119 . 1 . 1 13 13 ARG N N 15 122.797 . . 1 . . 153 . . 13 ARG N . 51400 1 120 . 1 . 1 14 14 LYS H H 1 8.251 0.003 . 1 . . 116 . . 14 LYS H . 51400 1 121 . 1 . 1 14 14 LYS HA H 1 4.233 0.002 . 1 . . 112 . . 14 LYS HA . 51400 1 122 . 1 . 1 14 14 LYS HB2 H 1 1.668 0.004 . 2 . . 110 . . 14 LYS HB2 . 51400 1 123 . 1 . 1 14 14 LYS HB3 H 1 1.760 0.005 . 2 . . 111 . . 14 LYS HB3 . 51400 1 124 . 1 . 1 14 14 LYS HG2 H 1 1.340 0.011 . 2 . . 107 . . 14 LYS HG2 . 51400 1 125 . 1 . 1 14 14 LYS HG3 H 1 1.368 0.003 . 2 . . 108 . . 14 LYS HG3 . 51400 1 126 . 1 . 1 14 14 LYS HD2 H 1 1.584 0.004 . 1 . . 109 . . 14 LYS HD2 . 51400 1 127 . 1 . 1 14 14 LYS HE2 H 1 2.897 0.004 . 1 . . 106 . . 14 LYS HE2 . 51400 1 128 . 1 . 1 14 14 LYS HZ1 H 1 7.422 0.002 . 1 . . 164 . . 14 LYS HZ1 . 51400 1 129 . 1 . 1 14 14 LYS HZ2 H 1 7.422 0.002 . 1 . . 164 . . 14 LYS HZ2 . 51400 1 130 . 1 . 1 14 14 LYS HZ3 H 1 7.422 0.002 . 1 . . 164 . . 14 LYS HZ3 . 51400 1 131 . 1 . 1 14 14 LYS C C 13 176.612 0.009 . 1 . . 171 . . 14 LYS C . 51400 1 132 . 1 . 1 14 14 LYS CA C 13 56.503 . . 1 . . 117 . . 14 LYS CA . 51400 1 133 . 1 . 1 14 14 LYS CB C 13 33.007 0.001 . 1 . . 127 . . 14 LYS CB . 51400 1 134 . 1 . 1 14 14 LYS CG C 13 24.730 0.03 . 1 . . 122 . . 14 LYS CG . 51400 1 135 . 1 . 1 14 14 LYS CD C 13 29.087 . . 1 . . 124 . . 14 LYS CD . 51400 1 136 . 1 . 1 14 14 LYS CE C 13 42.160 0.047 . 1 . . 121 . . 14 LYS CE . 51400 1 137 . 1 . 1 14 14 LYS N N 15 122.621 . . 1 . . 160 . . 14 LYS N . 51400 1 138 . 1 . 1 15 15 SER H H 1 8.222 0.002 . 1 . . 50 . . 15 SER H . 51400 1 139 . 1 . 1 15 15 SER HA H 1 4.322 0.003 . 1 . . 51 . . 15 SER HA . 51400 1 140 . 1 . 1 15 15 SER HB2 H 1 3.794 0.001 . 2 . . 52 . . 15 SER HB2 . 51400 1 141 . 1 . 1 15 15 SER HB3 H 1 3.762 0.001 . 2 . . 53 . . 15 SER HB3 . 51400 1 142 . 1 . 1 15 15 SER C C 13 174.261 0.013 . 1 . . 172 . . 15 SER C . 51400 1 143 . 1 . 1 15 15 SER CA C 13 58.464 . . 1 . . 85 . . 15 SER CA . 51400 1 144 . 1 . 1 15 15 SER CB C 13 63.758 0.026 . 1 . . 188 . . 15 SER CB . 51400 1 145 . 1 . 1 15 15 SER N N 15 116.773 . . 1 . . 157 . . 15 SER N . 51400 1 146 . 1 . 1 16 16 GLN H H 1 8.247 0.002 . 1 . . 38 . . 16 GLN H . 51400 1 147 . 1 . 1 16 16 GLN HA H 1 4.216 0.013 . 1 . . 39 . . 16 GLN HA . 51400 1 148 . 1 . 1 16 16 GLN HB2 H 1 1.947 0.001 . 2 . . 45 . . 16 GLN HB2 . 51400 1 149 . 1 . 1 16 16 GLN HB3 H 1 1.850 0.004 . 2 . . 47 . . 16 GLN HB3 . 51400 1 150 . 1 . 1 16 16 GLN HG2 H 1 2.187 0.003 . 1 . . 43 . . 16 GLN HG2 . 51400 1 151 . 1 . 1 16 16 GLN C C 13 175.234 0.005 . 1 . . 179 . . 16 GLN C . 51400 1 152 . 1 . 1 16 16 GLN CA C 13 55.837 0.024 . 1 . . 83 . . 16 GLN CA . 51400 1 153 . 1 . 1 16 16 GLN CB C 13 29.510 0.01 . 1 . . 132 . . 16 GLN CB . 51400 1 154 . 1 . 1 16 16 GLN CG C 13 33.676 . . 1 . . 142 . . 16 GLN CG . 51400 1 155 . 1 . 1 16 16 GLN N N 15 121.848 . . 1 . . 161 . . 16 GLN N . 51400 1 156 . 1 . 1 17 17 GLN H H 1 8.198 0.003 . 1 . . 54 . . 17 GLN H . 51400 1 157 . 1 . 1 17 17 GLN HA H 1 4.171 0.003 . 1 . . 55 . . 17 GLN HA . 51400 1 158 . 1 . 1 17 17 GLN HB2 H 1 1.889 0.004 . 2 . . 58 . . 17 GLN HB2 . 51400 1 159 . 1 . 1 17 17 GLN HB3 H 1 1.798 0.005 . 2 . . 119 . . 17 GLN HB3 . 51400 1 160 . 1 . 1 17 17 GLN HG2 H 1 2.146 0.021 . 1 . . 57 . . 17 GLN HG2 . 51400 1 161 . 1 . 1 17 17 GLN C C 13 174.922 0.024 . 1 . . 176 . . 17 GLN C . 51400 1 162 . 1 . 1 17 17 GLN CA C 13 55.845 . . 1 . . 118 . . 17 GLN CA . 51400 1 163 . 1 . 1 17 17 GLN CB C 13 29.708 0.003 . 1 . . 129 . . 17 GLN CB . 51400 1 164 . 1 . 1 17 17 GLN CG C 13 33.770 0.008 . 1 . . 133 . . 17 GLN CG . 51400 1 165 . 1 . 1 17 17 GLN N N 15 121.414 . . 1 . . 154 . . 17 GLN N . 51400 1 166 . 1 . 1 18 18 TYR H H 1 7.990 0.004 . 1 . . 75 . . 18 TYR H . 51400 1 167 . 1 . 1 18 18 TYR HA H 1 4.464 0.003 . 1 . . 76 . . 18 TYR HA . 51400 1 168 . 1 . 1 18 18 TYR HB2 H 1 3.055 0.006 . 2 . . 77 . . 18 TYR HB2 . 51400 1 169 . 1 . 1 18 18 TYR HB3 H 1 2.828 0.003 . 2 . . 78 . . 18 TYR HB3 . 51400 1 170 . 1 . 1 18 18 TYR C C 13 178.414 0.034 . 1 . . 187 . . 18 TYR C . 51400 1 171 . 1 . 1 18 18 TYR CA C 13 57.661 0.002 . 1 . . 86 . . 18 TYR CA . 51400 1 172 . 1 . 1 18 18 TYR CB C 13 38.851 0.001 . 1 . . 134 . . 18 TYR CB . 51400 1 173 . 1 . 1 18 18 TYR N N 15 123.258 . . 1 . . 151 . . 18 TYR N . 51400 1 stop_ save_