################################### # 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 15025 _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 TOCSY' . . . 15025 1 2 '2D 1H-1H NOESY' . . . 15025 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 $SPARKY . . 15025 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 GLU H H 1 8.129 0.001 . . . . . . 1 GLU HN . 15025 1 2 . 1 1 1 1 GLU HA H 1 4.596 0.174 . . . . . . 1 GLU HA . 15025 1 3 . 1 1 1 1 GLU HB2 H 1 2.975 0.017 . . . . . . 1 GLU HB1 . 15025 1 4 . 1 1 1 1 GLU HB3 H 1 3.113 0.018 . . . . . . 1 GLU HB2 . 15025 1 5 . 1 1 2 2 PHE H H 1 8.428 0.001 . . . . . . 2 PHE HN . 15025 1 6 . 1 1 2 2 PHE HA H 1 4.472 0.002 . . . . . . 2 PHE HA . 15025 1 7 . 1 1 2 2 PHE HB2 H 1 2.722 0.001 . . . . . . 2 PHE HB1 . 15025 1 8 . 1 1 2 2 PHE HB3 H 1 2.825 0.005 . . . . . . 2 PHE HB2 . 15025 1 9 . 1 1 2 2 PHE HD1 H 1 7.286 0.012 . . . . . . 2 PHE HD# . 15025 1 10 . 1 1 2 2 PHE HD2 H 1 7.286 0.012 . . . . . . 2 PHE HD# . 15025 1 11 . 1 1 2 2 PHE HE1 H 1 7.286 0.012 . . . . . . 2 PHE HE# . 15025 1 12 . 1 1 2 2 PHE HE2 H 1 7.286 0.012 . . . . . . 2 PHE HE# . 15025 1 13 . 1 1 3 3 CYS H H 1 8.661 0.002 . . . . . . 3 CYS HN . 15025 1 14 . 1 1 3 3 CYS HA H 1 4.515 0.002 . . . . . . 3 CYS HA . 15025 1 15 . 1 1 3 3 CYS HB2 H 1 3.014 0.003 . . . . . . 3 CYS HB1 . 15025 1 16 . 1 1 3 3 CYS HB3 H 1 3.179 0.002 . . . . . . 3 CYS HB2 . 15025 1 17 . 1 1 4 4 LEU H H 1 8.407 0.132 . . . . . . 4 LEU HN . 15025 1 18 . 1 1 4 4 LEU HA H 1 4.151 0.035 . . . . . . 4 LEU HA . 15025 1 19 . 1 1 4 4 LEU HB2 H 1 1.489 0.002 . . . . . . 4 LEU HB1 . 15025 1 20 . 1 1 4 4 LEU HB3 H 1 1.513 0.002 . . . . . . 4 LEU HB2 . 15025 1 21 . 1 1 4 4 LEU HG H 1 1.651 0.002 . . . . . . 4 LEU HG . 15025 1 22 . 1 1 4 4 LEU HD11 H 1 0.852 0.016 . . . . . . 4 LEU HD1 . 15025 1 23 . 1 1 4 4 LEU HD12 H 1 0.852 0.016 . . . . . . 4 LEU HD1 . 15025 1 24 . 1 1 4 4 LEU HD13 H 1 0.852 0.016 . . . . . . 4 LEU HD1 . 15025 1 25 . 1 1 4 4 LEU HD21 H 1 0.904 0.017 . . . . . . 4 LEU HD2 . 15025 1 26 . 1 1 4 4 LEU HD22 H 1 0.904 0.017 . . . . . . 4 LEU HD2 . 15025 1 27 . 1 1 4 4 LEU HD23 H 1 0.904 0.017 . . . . . . 4 LEU HD2 . 15025 1 28 . 1 1 5 5 ASN H H 1 8.104 0.022 . . . . . . 5 ASN HN . 15025 1 29 . 1 1 5 5 ASN HA H 1 4.655 0.002 . . . . . . 5 ASN HA . 15025 1 30 . 1 1 5 5 ASN HB2 H 1 3.089 0.002 . . . . . . 5 ASN HB1 . 15025 1 31 . 1 1 5 5 ASN HB3 H 1 3.089 0.002 . . . . . . 5 ASN HB2 . 15025 1 32 . 1 1 5 5 ASN HD21 H 1 7.405 0.001 . . . . . . 5 ASN HD2 . 15025 1 33 . 1 1 5 5 ASN HD22 H 1 7.405 0.001 . . . . . . 5 ASN HD2 . 15025 1 34 . 1 1 6 6 CYS H H 1 8.608 0.001 . . . . . . 6 CYS HN . 15025 1 35 . 1 1 6 6 CYS HA H 1 4.629 0.001 . . . . . . 6 CYS HA . 15025 1 36 . 1 1 6 6 CYS HB2 H 1 2.806 0.002 . . . . . . 6 CYS HB1 . 15025 1 37 . 1 1 6 6 CYS HB3 H 1 2.976 0.010 . . . . . . 6 CYS HB2 . 15025 1 38 . 1 1 7 7 VAL H H 1 7.668 0.003 . . . . . . 7 VAL HN . 15025 1 39 . 1 1 7 7 VAL HA H 1 4.218 0.004 . . . . . . 7 VAL HA . 15025 1 40 . 1 1 7 7 VAL HB H 1 2.002 0.003 . . . . . . 7 VAL HB . 15025 1 41 . 1 1 7 7 VAL HG11 H 1 0.815 0.002 . . . . . . 7 VAL HG1 . 15025 1 42 . 1 1 7 7 VAL HG12 H 1 0.815 0.002 . . . . . . 7 VAL HG1 . 15025 1 43 . 1 1 7 7 VAL HG13 H 1 0.815 0.002 . . . . . . 7 VAL HG1 . 15025 1 44 . 1 1 7 7 VAL HG21 H 1 0.839 0.001 . . . . . . 7 VAL HG2 . 15025 1 45 . 1 1 7 7 VAL HG22 H 1 0.839 0.001 . . . . . . 7 VAL HG2 . 15025 1 46 . 1 1 7 7 VAL HG23 H 1 0.839 0.001 . . . . . . 7 VAL HG2 . 15025 1 47 . 1 1 8 8 SER H H 1 8.028 0.002 . . . . . . 8 SER HN . 15025 1 48 . 1 1 8 8 SER HA H 1 4.290 0.003 . . . . . . 8 SER HA . 15025 1 49 . 1 1 8 8 SER HB2 H 1 3.588 0.002 . . . . . . 8 SER HB . 15025 1 50 . 1 1 8 8 SER HB3 H 1 3.588 0.002 . . . . . . 8 SER HB . 15025 1 51 . 1 1 9 9 HIS H H 1 8.081 0.002 . . . . . . 9 HIS HN . 15025 1 52 . 1 1 9 9 HIS HA H 1 4.511 0.002 . . . . . . 9 HIS HA . 15025 1 53 . 1 1 9 9 HIS HB2 H 1 2.541 0.002 . . . . . . 9 HIS HB1 . 15025 1 54 . 1 1 9 9 HIS HB3 H 1 2.647 0.004 . . . . . . 9 HIS HB2 . 15025 1 55 . 1 1 9 9 HIS HD2 H 1 6.839 0.001 . . . . . . 9 HIS HD . 15025 1 56 . 1 1 9 9 HIS HE1 H 1 7.357 0.006 . . . . . . 9 HIS HE . 15025 1 57 . 1 1 10 10 THR H H 1 7.833 0.002 . . . . . . 10 THR HN . 15025 1 58 . 1 1 10 10 THR HA H 1 4.200 0.001 . . . . . . 10 THR HA . 15025 1 59 . 1 1 10 10 THR HB H 1 3.994 0.002 . . . . . . 10 THR HB# . 15025 1 60 . 1 1 10 10 THR HG21 H 1 1.044 0.002 . . . . . . 10 THR HG2 . 15025 1 61 . 1 1 10 10 THR HG22 H 1 1.044 0.002 . . . . . . 10 THR HG2 . 15025 1 62 . 1 1 10 10 THR HG23 H 1 1.044 0.002 . . . . . . 10 THR HG2 . 15025 1 63 . 1 1 11 11 ALA H H 1 8.135 0.006 . . . . . . 11 ALA HN . 15025 1 64 . 1 1 11 11 ALA HA H 1 4.329 0.001 . . . . . . 11 ALA HA . 15025 1 65 . 1 1 11 11 ALA HB1 H 1 1.226 0.001 . . . . . . 11 ALA HB . 15025 1 66 . 1 1 11 11 ALA HB2 H 1 1.226 0.001 . . . . . . 11 ALA HB . 15025 1 67 . 1 1 11 11 ALA HB3 H 1 1.226 0.001 . . . . . . 11 ALA HB . 15025 1 68 . 1 1 12 12 SER H H 1 7.900 0.002 . . . . . . 12 SER HN . 15025 1 69 . 1 1 12 12 SER HA H 1 4.260 0.020 . . . . . . 12 SER HA . 15025 1 70 . 1 1 12 12 SER HB2 H 1 3.534 0.001 . . . . . . 12 SER HB1 . 15025 1 71 . 1 1 12 12 SER HB3 H 1 3.573 0.010 . . . . . . 12 SER HB2 . 15025 1 72 . 1 1 13 13 TYR H H 1 7.863 0.002 . . . . . . 13 TYR HN . 15025 1 73 . 1 1 13 13 TYR HA H 1 4.400 0.016 . . . . . . 13 TYR HA . 15025 1 74 . 1 1 13 13 TYR HB2 H 1 2.744 0.003 . . . . . . 13 TYR HB1 . 15025 1 75 . 1 1 13 13 TYR HB3 H 1 2.953 0.005 . . . . . . 13 TYR HB2 . 15025 1 76 . 1 1 13 13 TYR HD1 H 1 6.999 0.002 . . . . . . 13 TYR HD# . 15025 1 77 . 1 1 13 13 TYR HD2 H 1 6.999 0.002 . . . . . . 13 TYR HD# . 15025 1 78 . 1 1 13 13 TYR HE1 H 1 6.620 0.002 . . . . . . 13 TYR HE# . 15025 1 79 . 1 1 13 13 TYR HE2 H 1 6.620 0.002 . . . . . . 13 TYR HE# . 15025 1 80 . 1 1 14 14 LEU H H 1 7.923 0.019 . . . . . . 14 LEU HN . 15025 1 81 . 1 1 14 14 LEU HB2 H 1 1.490 0.002 . . . . . . 14 LEU HB1 . 15025 1 82 . 1 1 14 14 LEU HB3 H 1 1.491 0.002 . . . . . . 14 LEU HB2 . 15025 1 83 . 1 1 14 14 LEU HG H 1 1.614 0.019 . . . . . . 14 LEU HG . 15025 1 84 . 1 1 14 14 LEU HD11 H 1 0.834 0.003 . . . . . . 14 LEU HD1 . 15025 1 85 . 1 1 14 14 LEU HD12 H 1 0.834 0.003 . . . . . . 14 LEU HD1 . 15025 1 86 . 1 1 14 14 LEU HD13 H 1 0.834 0.003 . . . . . . 14 LEU HD1 . 15025 1 87 . 1 1 14 14 LEU HD21 H 1 0.871 0.007 . . . . . . 14 LEU HD2 . 15025 1 88 . 1 1 14 14 LEU HD22 H 1 0.871 0.007 . . . . . . 14 LEU HD2 . 15025 1 89 . 1 1 14 14 LEU HD23 H 1 0.871 0.007 . . . . . . 14 LEU HD2 . 15025 1 90 . 1 1 15 15 ARG H H 1 7.994 0.002 . . . . . . 15 ARG HN . 15025 1 91 . 1 1 15 15 ARG HA H 1 4.245 0.002 . . . . . . 15 ARG HA . 15025 1 92 . 1 1 15 15 ARG HB2 H 1 1.696 0.002 . . . . . . 15 ARG HB1 . 15025 1 93 . 1 1 15 15 ARG HB3 H 1 1.700 0.003 . . . . . . 15 ARG HB2 . 15025 1 94 . 1 1 15 15 ARG HG2 H 1 1.475 0.001 . . . . . . 15 ARG HG1 . 15025 1 95 . 1 1 15 15 ARG HG3 H 1 1.504 0.002 . . . . . . 15 ARG HG2 . 15025 1 96 . 1 1 15 15 ARG HD2 H 1 3.097 0.002 . . . . . . 15 ARG HD# . 15025 1 97 . 1 1 15 15 ARG HD3 H 1 3.097 0.002 . . . . . . 15 ARG HD# . 15025 1 98 . 1 1 15 15 ARG HH11 H 1 7.436 0.001 . . . . . . 15 ARG HE1# . 15025 1 99 . 1 1 15 15 ARG HH12 H 1 7.436 0.001 . . . . . . 15 ARG HE1# . 15025 1 100 . 1 1 16 16 LEU H H 1 7.776 0.002 . . . . . . 16 LEU HN . 15025 1 101 . 1 1 16 16 LEU HA H 1 4.246 0.002 . . . . . . 16 LEU HA . 15025 1 102 . 1 1 16 16 LEU HB2 H 1 1.418 0.002 . . . . . . 16 LEU HB# . 15025 1 103 . 1 1 16 16 LEU HB3 H 1 1.418 0.002 . . . . . . 16 LEU HB# . 15025 1 104 . 1 1 16 16 LEU HG H 1 1.567 0.002 . . . . . . 16 LEU HG . 15025 1 105 . 1 1 16 16 LEU HD11 H 1 0.803 0.001 . . . . . . 16 LEU HD1 . 15025 1 106 . 1 1 16 16 LEU HD12 H 1 0.803 0.001 . . . . . . 16 LEU HD1 . 15025 1 107 . 1 1 16 16 LEU HD13 H 1 0.803 0.001 . . . . . . 16 LEU HD1 . 15025 1 108 . 1 1 16 16 LEU HD21 H 1 0.844 0.003 . . . . . . 16 LEU HD2 . 15025 1 109 . 1 1 16 16 LEU HD22 H 1 0.844 0.003 . . . . . . 16 LEU HD2 . 15025 1 110 . 1 1 16 16 LEU HD23 H 1 0.844 0.003 . . . . . . 16 LEU HD2 . 15025 1 111 . 1 1 17 17 TRP H H 1 7.941 0.003 . . . . . . 17 TRP HN . 15025 1 112 . 1 1 17 17 TRP HA H 1 4.502 0.002 . . . . . . 17 TRP HA . 15025 1 113 . 1 1 17 17 TRP HB2 H 1 2.985 0.004 . . . . . . 17 TRP HB1 . 15025 1 114 . 1 1 17 17 TRP HB3 H 1 3.147 0.002 . . . . . . 17 TRP HB2 . 15025 1 115 . 1 1 17 17 TRP HD1 H 1 7.135 0.001 . . . . . . 17 TRP HD1 . 15025 1 116 . 1 1 17 17 TRP HE1 H 1 10.725 0.002 . . . . . . 17 TRP HE1 . 15025 1 117 . 1 1 17 17 TRP HE3 H 1 7.334 0.014 . . . . . . 17 TRP HE3 . 15025 1 118 . 1 1 17 17 TRP HZ2 H 1 7.553 0.002 . . . . . . 17 TRP HZ2 . 15025 1 119 . 1 1 17 17 TRP HZ3 H 1 7.050 0.019 . . . . . . 17 TRP HZ3 . 15025 1 120 . 1 1 17 17 TRP HH2 H 1 6.964 0.001 . . . . . . 17 TRP HH2 . 15025 1 121 . 1 1 18 18 ALA H H 1 7.970 0.002 . . . . . . 18 ALA HN . 15025 1 122 . 1 1 18 18 ALA HA H 1 4.244 0.002 . . . . . . 18 ALA HA . 15025 1 123 . 1 1 18 18 ALA HB1 H 1 1.216 0.002 . . . . . . 18 ALA HB . 15025 1 124 . 1 1 18 18 ALA HB2 H 1 1.216 0.002 . . . . . . 18 ALA HB . 15025 1 125 . 1 1 18 18 ALA HB3 H 1 1.216 0.002 . . . . . . 18 ALA HB . 15025 1 126 . 1 1 19 19 LEU H H 1 7.875 0.001 . . . . . . 19 LEU HN . 15025 1 127 . 1 1 19 19 LEU HB2 H 1 1.489 0.010 . . . . . . 19 LEU HB# . 15025 1 128 . 1 1 19 19 LEU HB3 H 1 1.489 0.011 . . . . . . 19 LEU HB# . 15025 1 129 . 1 1 19 19 LEU HG H 1 1.635 0.005 . . . . . . 19 LEU HG . 15025 1 130 . 1 1 19 19 LEU HD11 H 1 0.829 0.003 . . . . . . 19 LEU HD1 . 15025 1 131 . 1 1 19 19 LEU HD12 H 1 0.829 0.003 . . . . . . 19 LEU HD1 . 15025 1 132 . 1 1 19 19 LEU HD13 H 1 0.829 0.003 . . . . . . 19 LEU HD1 . 15025 1 133 . 1 1 20 20 SER H H 1 7.834 0.001 . . . . . . 20 SER HN . 15025 1 134 . 1 1 20 20 SER HA H 1 4.293 0.002 . . . . . . 20 SER HA . 15025 1 135 . 1 1 20 20 SER HB2 H 1 3.592 0.002 . . . . . . 20 SER HB1 . 15025 1 136 . 1 1 20 20 SER HB3 H 1 3.643 0.002 . . . . . . 20 SER HB2 . 15025 1 137 . 1 1 21 21 LEU H H 1 7.880 0.002 . . . . . . 21 LEU HN . 15025 1 138 . 1 1 21 21 LEU HB2 H 1 1.489 0.002 . . . . . . 21 LEU HB# . 15025 1 139 . 1 1 21 21 LEU HB3 H 1 1.489 0.002 . . . . . . 21 LEU HB# . 15025 1 140 . 1 1 21 21 LEU HG H 1 1.635 0.003 . . . . . . 21 LEU HG . 15025 1 141 . 1 1 21 21 LEU HD11 H 1 0.842 0.004 . . . . . . 21 LEU HD1 . 15025 1 142 . 1 1 21 21 LEU HD12 H 1 0.842 0.004 . . . . . . 21 LEU HD1 . 15025 1 143 . 1 1 21 21 LEU HD13 H 1 0.842 0.004 . . . . . . 21 LEU HD1 . 15025 1 144 . 1 1 22 22 ALA H H 1 7.895 0.001 . . . . . . 22 ALA HN . 15025 1 145 . 1 1 22 22 ALA HA H 1 4.190 0.002 . . . . . . 22 ALA HA . 15025 1 146 . 1 1 22 22 ALA HB1 H 1 1.203 0.006 . . . . . . 22 ALA HB . 15025 1 147 . 1 1 22 22 ALA HB2 H 1 1.203 0.006 . . . . . . 22 ALA HB . 15025 1 148 . 1 1 22 22 ALA HB3 H 1 1.203 0.006 . . . . . . 22 ALA HB . 15025 1 149 . 1 1 23 23 HIS H H 1 8.176 0.002 . . . . . . 23 HIS HN . 15025 1 150 . 1 1 23 23 HIS HA H 1 4.569 0.001 . . . . . . 23 HIS HA . 15025 1 151 . 1 1 23 23 HIS HB2 H 1 2.482 0.003 . . . . . . 23 HIS HB1 . 15025 1 152 . 1 1 23 23 HIS HB3 H 1 2.578 0.003 . . . . . . 23 HIS HB2 . 15025 1 153 . 1 1 23 23 HIS HD2 H 1 6.906 0.001 . . . . . . 23 HIS HD2 . 15025 1 154 . 1 1 23 23 HIS HE1 H 1 7.392 0.001 . . . . . . 23 HIS HE1 . 15025 1 155 . 1 1 24 24 ALA H H 1 7.948 0.002 . . . . . . 24 ALA HN . 15025 1 156 . 1 1 24 24 ALA HA H 1 4.299 0.003 . . . . . . 24 ALA HA . 15025 1 157 . 1 1 24 24 ALA HB1 H 1 1.249 0.002 . . . . . . 24 ALA HB . 15025 1 158 . 1 1 24 24 ALA HB2 H 1 1.249 0.002 . . . . . . 24 ALA HB . 15025 1 159 . 1 1 24 24 ALA HB3 H 1 1.249 0.002 . . . . . . 24 ALA HB . 15025 1 160 . 1 1 25 25 GLN H H 1 8.293 0.002 . . . . . . 25 GLN HN . 15025 1 161 . 1 1 25 25 GLN HA H 1 4.208 0.001 . . . . . . 25 GLN HA . 15025 1 162 . 1 1 25 25 GLN HB2 H 1 1.808 0.001 . . . . . . 25 GLN HB1 . 15025 1 163 . 1 1 25 25 GLN HB3 H 1 1.978 0.002 . . . . . . 25 GLN HB2 . 15025 1 164 . 1 1 25 25 GLN HG2 H 1 2.160 0.003 . . . . . . 25 GLN HG# . 15025 1 165 . 1 1 25 25 GLN HG3 H 1 2.160 0.003 . . . . . . 25 GLN HG# . 15025 1 stop_ save_