################################### # 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 52756 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 3 '2D 1H-15N HMQC' . . . 52756 1 6 '2D 1H-13C HSQC' . . . 52756 1 7 '2D 1H-13C HSQC aromatic' . . . 52756 1 10 '3D 15N-separated NOESY' . . . 52756 1 14 '3D HCCH-TOCSY' . . . 52756 1 15 '3D HNCO' . . . 52756 1 16 '3D HNCACB' . . . 52756 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 . . 52756 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 TYR HA H 1 4.264 0.02 . 1 . . . . . 1 TYR HA . 52756 1 2 . 1 . 1 1 1 TYR HB2 H 1 3.140 0.02 . 2 . . . . . 1 TYR HB2 . 52756 1 3 . 1 . 1 1 1 TYR HB3 H 1 3.088 0.02 . 2 . . . . . 1 TYR HB3 . 52756 1 4 . 1 . 1 1 1 TYR CA C 13 57.345 0.2 . 1 . . . . . 1 TYR CA . 52756 1 5 . 1 . 1 1 1 TYR CB C 13 38.952 0.2 . 1 . . . . . 1 TYR CB . 52756 1 6 . 1 . 1 2 2 GLY H H 1 8.821 0.02 . 1 . . . . . 2 GLY H . 52756 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.949 0.02 . 2 . . . . . 2 GLY QA . 52756 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.949 0.02 . 2 . . . . . 2 GLY QA . 52756 1 9 . 1 . 1 2 2 GLY C C 13 174.016 0.2 . 1 . . . . . 2 GLY C . 52756 1 10 . 1 . 1 2 2 GLY CA C 13 45.280 0.2 . 1 . . . . . 2 GLY CA . 52756 1 11 . 1 . 1 2 2 GLY N N 15 113.319 0.2 . 1 . . . . . 2 GLY N . 52756 1 12 . 1 . 1 3 3 GLY H H 1 7.486 0.02 . 1 . . . . . 3 GLY H . 52756 1 13 . 1 . 1 3 3 GLY HA2 H 1 3.828 0.02 . 2 . . . . . 3 GLY QA . 52756 1 14 . 1 . 1 3 3 GLY HA3 H 1 3.828 0.02 . 2 . . . . . 3 GLY QA . 52756 1 15 . 1 . 1 3 3 GLY C C 13 173.536 0.2 . 1 . . . . . 3 GLY C . 52756 1 16 . 1 . 1 3 3 GLY CA C 13 45.256 0.2 . 1 . . . . . 3 GLY CA . 52756 1 17 . 1 . 1 3 3 GLY N N 15 108.036 0.2 . 1 . . . . . 3 GLY N . 52756 1 18 . 1 . 1 4 4 PHE H H 1 8.100 0.02 . 1 . . . . . 4 PHE H . 52756 1 19 . 1 . 1 4 4 PHE HA H 1 4.615 0.02 . 1 . . . . . 4 PHE HA . 52756 1 20 . 1 . 1 4 4 PHE HB2 H 1 3.103 0.02 . 2 . . . . . 4 PHE HB2 . 52756 1 21 . 1 . 1 4 4 PHE HB3 H 1 3.027 0.02 . 2 . . . . . 4 PHE HB3 . 52756 1 22 . 1 . 1 4 4 PHE C C 13 175.535 0.2 . 1 . . . . . 4 PHE C . 52756 1 23 . 1 . 1 4 4 PHE CA C 13 57.545 0.2 . 1 . . . . . 4 PHE CA . 52756 1 24 . 1 . 1 4 4 PHE CB C 13 39.812 0.2 . 1 . . . . . 4 PHE CB . 52756 1 25 . 1 . 1 4 4 PHE N N 15 118.252 0.2 . 1 . . . . . 4 PHE N . 52756 1 26 . 1 . 1 5 5 LEU H H 1 8.024 0.02 . 1 . . . . . 5 LEU H . 52756 1 27 . 1 . 1 5 5 LEU HA H 1 4.387 0.02 . 1 . . . . . 5 LEU HA . 52756 1 28 . 1 . 1 5 5 LEU HB2 H 1 1.607 0.02 . 2 . . . . . 5 LEU HB . 52756 1 29 . 1 . 1 5 5 LEU HB3 H 1 1.607 0.02 . 2 . . . . . 5 LEU HB . 52756 1 30 . 1 . 1 5 5 LEU C C 13 176.271 0.2 . 1 . . . . . 5 LEU C . 52756 1 31 . 1 . 1 5 5 LEU CA C 13 54.789 0.2 . 1 . . . . . 5 LEU CA . 52756 1 32 . 1 . 1 5 5 LEU CB C 13 42.582 0.2 . 1 . . . . . 5 LEU CB . 52756 1 33 . 1 . 1 5 5 LEU N N 15 122.771 0.2 . 1 . . . . . 5 LEU N . 52756 1 34 . 1 . 1 6 6 ARG H H 1 8.023 0.02 . 1 . . . . . 6 ARG H . 52756 1 35 . 1 . 1 6 6 ARG HA H 1 4.317 0.02 . 1 . . . . . 6 ARG HA . 52756 1 36 . 1 . 1 6 6 ARG HB2 H 1 1.810 0.02 . 2 . . . . . 6 ARG QB . 52756 1 37 . 1 . 1 6 6 ARG HB3 H 1 1.810 0.02 . 2 . . . . . 6 ARG QB . 52756 1 38 . 1 . 1 6 6 ARG C C 13 176.285 0.2 . 1 . . . . . 6 ARG C . 52756 1 39 . 1 . 1 6 6 ARG CA C 13 55.071 0.2 . 1 . . . . . 6 ARG CA . 52756 1 40 . 1 . 1 6 6 ARG CB C 13 31.562 0.2 . 1 . . . . . 6 ARG CB . 52756 1 41 . 1 . 1 6 6 ARG N N 15 121.095 0.2 . 1 . . . . . 6 ARG N . 52756 1 42 . 1 . 1 7 7 ARG H H 1 8.512 0.02 . 1 . . . . . 7 ARG H . 52756 1 43 . 1 . 1 7 7 ARG HA H 1 4.357 0.02 . 1 . . . . . 7 ARG HA . 52756 1 44 . 1 . 1 7 7 ARG HE H 1 7.593 0.02 . 1 . . . . . 7 ARG HE . 52756 1 45 . 1 . 1 7 7 ARG C C 13 176.230 0.2 . 1 . . . . . 7 ARG C . 52756 1 46 . 1 . 1 7 7 ARG CA C 13 56.330 0.2 . 1 . . . . . 7 ARG CA . 52756 1 47 . 1 . 1 7 7 ARG CB C 13 31.305 0.2 . 1 . . . . . 7 ARG CB . 52756 1 48 . 1 . 1 7 7 ARG N N 15 121.049 0.2 . 1 . . . . . 7 ARG N . 52756 1 49 . 1 . 1 7 7 ARG NE N 15 85.150 0.2 . 1 . . . . . 7 ARG NE . 52756 1 50 . 1 . 1 8 8 ILE H H 1 9.166 0.02 . 1 . . . . . 8 ILE H . 52756 1 51 . 1 . 1 8 8 ILE HA H 1 4.135 0.02 . 1 . . . . . 8 ILE HA . 52756 1 52 . 1 . 1 8 8 ILE HB H 1 1.506 0.02 . 1 . . . . . 8 ILE HB . 52756 1 53 . 1 . 1 8 8 ILE HG12 H 1 1.506 0.02 . 1 . . . . . 8 ILE HG12 . 52756 1 54 . 1 . 1 8 8 ILE HG13 H 1 1.036 0.02 . 1 . . . . . 8 ILE HG13 . 52756 1 55 . 1 . 1 8 8 ILE HG21 H 1 0.738 0.02 . 1 . . . . . 8 ILE HG2 . 52756 1 56 . 1 . 1 8 8 ILE HG22 H 1 0.738 0.02 . 1 . . . . . 8 ILE HG2 . 52756 1 57 . 1 . 1 8 8 ILE HG23 H 1 0.738 0.02 . 1 . . . . . 8 ILE HG2 . 52756 1 58 . 1 . 1 8 8 ILE HD11 H 1 0.357 0.02 . 1 . . . . . 8 ILE HD1 . 52756 1 59 . 1 . 1 8 8 ILE HD12 H 1 0.357 0.02 . 1 . . . . . 8 ILE HD1 . 52756 1 60 . 1 . 1 8 8 ILE HD13 H 1 0.357 0.02 . 1 . . . . . 8 ILE HD1 . 52756 1 61 . 1 . 1 8 8 ILE C C 13 176.539 0.2 . 1 . . . . . 8 ILE C . 52756 1 62 . 1 . 1 8 8 ILE CA C 13 61.123 0.2 . 1 . . . . . 8 ILE CA . 52756 1 63 . 1 . 1 8 8 ILE CB C 13 38.355 0.2 . 1 . . . . . 8 ILE CB . 52756 1 64 . 1 . 1 8 8 ILE CG1 C 13 27.630 0.2 . 1 . . . . . 8 ILE CG1 . 52756 1 65 . 1 . 1 8 8 ILE CG2 C 13 17.708 0.2 . 1 . . . . . 8 ILE CG2 . 52756 1 66 . 1 . 1 8 8 ILE CD1 C 13 12.853 0.2 . 1 . . . . . 8 ILE CD1 . 52756 1 67 . 1 . 1 8 8 ILE N N 15 121.913 0.2 . 1 . . . . . 8 ILE N . 52756 1 68 . 1 . 1 9 9 ARG H H 1 9.135 0.02 . 1 . . . . . 9 ARG H . 52756 1 69 . 1 . 1 9 9 ARG HA H 1 4.620 0.02 . 1 . . . . . 9 ARG HA . 52756 1 70 . 1 . 1 9 9 ARG HE H 1 8.128 0.02 . 1 . . . . . 9 ARG HE . 52756 1 71 . 1 . 1 9 9 ARG CA C 13 52.563 0.2 . 1 . . . . . 9 ARG CA . 52756 1 72 . 1 . 1 9 9 ARG CB C 13 30.163 0.2 . 1 . . . . . 9 ARG CB . 52756 1 73 . 1 . 1 9 9 ARG N N 15 129.371 0.2 . 1 . . . . . 9 ARG N . 52756 1 74 . 1 . 1 9 9 ARG NE N 15 87.340 0.2 . 1 . . . . . 9 ARG NE . 52756 1 75 . 1 . 1 10 10 PRO HA H 1 4.291 0.02 . 1 . . . . . 10 PRO HA . 52756 1 76 . 1 . 1 10 10 PRO HB2 H 1 1.944 0.02 . 2 . . . . . 10 PRO QB . 52756 1 77 . 1 . 1 10 10 PRO HB3 H 1 1.944 0.02 . 2 . . . . . 10 PRO QB . 52756 1 78 . 1 . 1 10 10 PRO HG2 H 1 2.314 0.02 . 2 . . . . . 10 PRO HG2 . 52756 1 79 . 1 . 1 10 10 PRO HG3 H 1 1.852 0.02 . 2 . . . . . 10 PRO HG3 . 52756 1 80 . 1 . 1 10 10 PRO HD2 H 1 3.940 0.02 . 2 . . . . . 10 PRO HD2 . 52756 1 81 . 1 . 1 10 10 PRO HD3 H 1 3.497 0.02 . 2 . . . . . 10 PRO HD3 . 52756 1 82 . 1 . 1 10 10 PRO C C 13 174.030 0.2 . 1 . . . . . 10 PRO C . 52756 1 83 . 1 . 1 10 10 PRO CA C 13 63.207 0.2 . 1 . . . . . 10 PRO CA . 52756 1 84 . 1 . 1 10 10 PRO CB C 13 31.610 0.2 . 1 . . . . . 10 PRO CB . 52756 1 85 . 1 . 1 10 10 PRO CG C 13 27.611 0.2 . 1 . . . . . 10 PRO CG . 52756 1 86 . 1 . 1 10 10 PRO CD C 13 49.700 0.2 . 1 . . . . . 10 PRO CD . 52756 1 87 . 1 . 1 11 11 LYS H H 1 7.764 0.02 . 1 . . . . . 11 LYS H . 52756 1 88 . 1 . 1 11 11 LYS HA H 1 4.514 0.02 . 1 . . . . . 11 LYS HA . 52756 1 89 . 1 . 1 11 11 LYS HB2 H 1 1.834 0.02 . 2 . . . . . 11 LYS QB . 52756 1 90 . 1 . 1 11 11 LYS HB3 H 1 1.834 0.02 . 2 . . . . . 11 LYS QB . 52756 1 91 . 1 . 1 11 11 LYS HZ1 H 1 6.829 0.02 . 1 . . . . . 11 LYS QZ . 52756 1 92 . 1 . 1 11 11 LYS HZ2 H 1 6.829 0.02 . 1 . . . . . 11 LYS QZ . 52756 1 93 . 1 . 1 11 11 LYS HZ3 H 1 6.829 0.02 . 1 . . . . . 11 LYS QZ . 52756 1 94 . 1 . 1 11 11 LYS C C 13 175.287 0.2 . 1 . . . . . 11 LYS C . 52756 1 95 . 1 . 1 11 11 LYS CA C 13 54.789 0.2 . 1 . . . . . 11 LYS CA . 52756 1 96 . 1 . 1 11 11 LYS CB C 13 34.772 0.2 . 1 . . . . . 11 LYS CB . 52756 1 97 . 1 . 1 11 11 LYS N N 15 120.056 0.2 . 1 . . . . . 11 LYS N . 52756 1 98 . 1 . 1 11 11 LYS NZ N 15 72.840 0.2 . 1 . . . . . 11 LYS NZ . 52756 1 99 . 1 . 1 12 12 LEU H H 1 9.261 0.02 . 1 . . . . . 12 LEU H . 52756 1 100 . 1 . 1 12 12 LEU HA H 1 5.477 0.02 . 1 . . . . . 12 LEU HA . 52756 1 101 . 1 . 1 12 12 LEU HB2 H 1 2.009 0.02 . 2 . . . . . 12 LEU HB2 . 52756 1 102 . 1 . 1 12 12 LEU HB3 H 1 1.677 0.02 . 2 . . . . . 12 LEU HB3 . 52756 1 103 . 1 . 1 12 12 LEU C C 13 177.005 0.2 . 1 . . . . . 12 LEU C . 52756 1 104 . 1 . 1 12 12 LEU CA C 13 53.364 0.2 . 1 . . . . . 12 LEU CA . 52756 1 105 . 1 . 1 12 12 LEU CB C 13 46.804 0.2 . 1 . . . . . 12 LEU CB . 52756 1 106 . 1 . 1 12 12 LEU N N 15 118.714 0.2 . 1 . . . . . 12 LEU N . 52756 1 107 . 1 . 1 13 13 LYS H H 1 9.525 0.02 . 1 . . . . . 13 LYS H . 52756 1 108 . 1 . 1 13 13 LYS HA H 1 4.633 0.02 . 1 . . . . . 13 LYS HA . 52756 1 109 . 1 . 1 13 13 LYS HB2 H 1 1.680 0.02 . 2 . . . . . 13 LYS HB2 . 52756 1 110 . 1 . 1 13 13 LYS HB3 H 1 1.575 0.02 . 2 . . . . . 13 LYS HB3 . 52756 1 111 . 1 . 1 13 13 LYS C C 13 174.605 0.2 . 1 . . . . . 13 LYS C . 52756 1 112 . 1 . 1 13 13 LYS CA C 13 54.986 0.2 . 1 . . . . . 13 LYS CA . 52756 1 113 . 1 . 1 13 13 LYS CB C 13 35.579 0.13 . 1 . . . . . 13 LYS CB . 52756 1 114 . 1 . 1 13 13 LYS N N 15 120.765 0.2 . 1 . . . . . 13 LYS N . 52756 1 115 . 1 . 1 14 14 TRP H H 1 7.843 0.02 . 1 . . . . . 14 TRP H . 52756 1 116 . 1 . 1 14 14 TRP HA H 1 4.909 0.02 . 1 . . . . . 14 TRP HA . 52756 1 117 . 1 . 1 14 14 TRP HB2 H 1 3.197 0.02 . 2 . . . . . 14 TRP HB2 . 52756 1 118 . 1 . 1 14 14 TRP HB3 H 1 2.504 0.02 . 2 . . . . . 14 TRP HB3 . 52756 1 119 . 1 . 1 14 14 TRP HE1 H 1 9.864 0.02 . 1 . . . . . 14 TRP HE1 . 52756 1 120 . 1 . 1 14 14 TRP C C 13 174.643 0.2 . 1 . . . . . 14 TRP C . 52756 1 121 . 1 . 1 14 14 TRP CA C 13 56.759 0.2 . 1 . . . . . 14 TRP CA . 52756 1 122 . 1 . 1 14 14 TRP CB C 13 31.057 0.2 . 1 . . . . . 14 TRP CB . 52756 1 123 . 1 . 1 14 14 TRP N N 15 119.789 0.2 . 1 . . . . . 14 TRP N . 52756 1 124 . 1 . 1 14 14 TRP NE1 N 15 129.309 0.2 . 1 . . . . . 14 TRP NE1 . 52756 1 125 . 1 . 1 15 15 ASP H H 1 8.549 0.02 . 1 . . . . . 15 ASP H . 52756 1 126 . 1 . 1 15 15 ASP HA H 1 4.516 0.02 . 1 . . . . . 15 ASP HA . 52756 1 127 . 1 . 1 15 15 ASP HB2 H 1 2.644 0.02 . 2 . . . . . 15 ASP HB2 . 52756 1 128 . 1 . 1 15 15 ASP HB3 H 1 2.533 0.02 . 2 . . . . . 15 ASP HB3 . 52756 1 129 . 1 . 1 15 15 ASP C C 13 175.856 0.2 . 1 . . . . . 15 ASP C . 52756 1 130 . 1 . 1 15 15 ASP CA C 13 54.496 0.2 . 1 . . . . . 15 ASP CA . 52756 1 131 . 1 . 1 15 15 ASP CB C 13 41.499 0.06 . 1 . . . . . 15 ASP CB . 52756 1 132 . 1 . 1 15 15 ASP N N 15 121.044 0.2 . 1 . . . . . 15 ASP N . 52756 1 133 . 1 . 1 16 16 ASN HA H 1 4.641 0.02 . 1 . . . . . 16 ASN HA . 52756 1 134 . 1 . 1 16 16 ASN HB2 H 1 2.757 0.02 . 2 . . . . . 16 ASN HB2 . 52756 1 135 . 1 . 1 16 16 ASN HB3 H 1 2.708 0.02 . 2 . . . . . 16 ASN HB3 . 52756 1 136 . 1 . 1 16 16 ASN HD21 H 1 7.545 0.02 . 2 . . . . . 16 ASN HD21 . 52756 1 137 . 1 . 1 16 16 ASN HD22 H 1 6.815 0.02 . 2 . . . . . 16 ASN HD22 . 52756 1 138 . 1 . 1 16 16 ASN C C 13 174.316 0.2 . 1 . . . . . 16 ASN C . 52756 1 139 . 1 . 1 16 16 ASN CA C 13 53.448 0.2 . 1 . . . . . 16 ASN CA . 52756 1 140 . 1 . 1 16 16 ASN CB C 13 38.813 0.2 . 1 . . . . . 16 ASN CB . 52756 1 141 . 1 . 1 16 16 ASN ND2 N 15 112.775 0.2 . 1 . . . . . 16 ASN ND2 . 52756 1 142 . 1 . 1 17 17 GLN H H 1 7.794 0.02 . 1 . . . . . 17 GLN H . 52756 1 143 . 1 . 1 17 17 GLN HA H 1 3.976 0.02 . 1 . . . . . 17 GLN HA . 52756 1 144 . 1 . 1 17 17 GLN HB2 H 1 1.807 0.02 . 2 . . . . . 17 GLN HB2 . 52756 1 145 . 1 . 1 17 17 GLN HB3 H 1 1.650 0.02 . 2 . . . . . 17 GLN HB3 . 52756 1 146 . 1 . 1 17 17 GLN HG2 H 1 2.038 0.02 . 2 . . . . . 17 GLN QG . 52756 1 147 . 1 . 1 17 17 GLN HG3 H 1 2.038 0.02 . 2 . . . . . 17 GLN QG . 52756 1 148 . 1 . 1 17 17 GLN HE21 H 1 7.328 0.02 . 2 . . . . . 17 GLN HE21 . 52756 1 149 . 1 . 1 17 17 GLN HE22 H 1 6.625 0.02 . 2 . . . . . 17 GLN HE22 . 52756 1 150 . 1 . 1 17 17 GLN CA C 13 57.811 0.2 . 1 . . . . . 17 GLN CA . 52756 1 151 . 1 . 1 17 17 GLN CB C 13 30.206 0.2 . 1 . . . . . 17 GLN CB . 52756 1 152 . 1 . 1 17 17 GLN CG C 13 34.042 0.2 . 1 . . . . . 17 GLN CG . 52756 1 153 . 1 . 1 17 17 GLN N N 15 125.244 0.2 . 1 . . . . . 17 GLN N . 52756 1 154 . 1 . 1 17 17 GLN NE2 N 15 111.555 0.2 . 1 . . . . . 17 GLN NE2 . 52756 1 stop_ save_