################################### # 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 53977 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HCN 298 K pH 6.5' _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 NOESY' . . . 53977 1 2 '2D 1H-13C HSQC aromatic' . . . 53977 1 3 '2D 1H-13C HSQC aliphatic' . . . 53977 1 4 '2D HCN aromatic' . . . 53977 1 5 '2D HCN aliphatic' . . . 53977 1 6 '2D 1H-15N HSQC' . . . 53977 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 . . 53977 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 G H1' H 1 5.789098002 0.0435634099 . 1 . . . . . 1 G H1' . 53977 1 2 . 1 . 1 1 1 G H8 H 1 8.096422887 0.04361213927 . 1 . . . . . 1 G H8 . 53977 1 3 . 1 . 1 1 1 G C1' C 13 90.98742203 0 . 1 . . . . . 1 G C1' . 53977 1 4 . 1 . 1 1 1 G C8 C 13 139.0537604 0 . 1 . . . . . 1 G C8 . 53977 1 5 . 1 . 1 1 1 G N9 N 15 167.9896973 0.02001961684 . 1 . . . . . 1 G N9 . 53977 1 6 . 1 . 1 2 2 G H1 H 1 13.34940979 0.001102854638 . 1 . . . . . 2 G H1 . 53977 1 7 . 1 . 1 2 2 G H1' H 1 5.885673227 0.0452396518 . 1 . . . . . 2 G H1' . 53977 1 8 . 1 . 1 2 2 G H8 H 1 7.618840791 0.03575233204 . 1 . . . . . 2 G H8 . 53977 1 9 . 1 . 1 2 2 G C1' C 13 92.97153036 0 . 1 . . . . . 2 G C1' . 53977 1 10 . 1 . 1 2 2 G C8 C 13 136.8877994 0 . 1 . . . . . 2 G C8 . 53977 1 11 . 1 . 1 2 2 G N1 N 15 148.4295148 0 . 1 . . . . . 2 G N1 . 53977 1 12 . 1 . 1 2 2 G N9 N 15 169.1308154 0 . 1 . . . . . 2 G N9 . 53977 1 13 . 1 . 1 3 3 C H1' H 1 5.530843398 0.04399375607 . 1 . . . . . 3 C H1' . 53977 1 14 . 1 . 1 3 3 C H5 H 1 5.240256034 0.0004764768126 . 1 . . . . . 3 C H5 . 53977 1 15 . 1 . 1 3 3 C H6 H 1 7.609487794 0.03454581327 . 1 . . . . . 3 C H6 . 53977 1 16 . 1 . 1 3 3 C H41 H 1 6.723886997 0.001550845602 . 1 . . . . . 3 C H41 . 53977 1 17 . 1 . 1 3 3 C H42 H 1 8.494912566 0.001731228989 . 1 . . . . . 3 C H42 . 53977 1 18 . 1 . 1 3 3 C C1' C 13 93.74656579 0 . 1 . . . . . 3 C C1' . 53977 1 19 . 1 . 1 3 3 C C6 C 13 140.467271 0 . 1 . . . . . 3 C C6 . 53977 1 20 . 1 . 1 3 3 C N1 N 15 150.1415619 0.0106567465 . 1 . . . . . 3 C N1 . 53977 1 21 . 1 . 1 4 4 G H1 H 1 12.87675131 0.0009651930584 . 1 . . . . . 4 G H1 . 53977 1 22 . 1 . 1 4 4 G H1' H 1 5.713774861 0.04135004694 . 1 . . . . . 4 G H1' . 53977 1 23 . 1 . 1 4 4 G H8 H 1 7.542921505 0.03415398523 . 1 . . . . . 4 G H8 . 53977 1 24 . 1 . 1 4 4 G C1' C 13 93.06400885 0 . 1 . . . . . 4 G C1' . 53977 1 25 . 1 . 1 4 4 G C8 C 13 136.1233794 0 . 1 . . . . . 4 G C8 . 53977 1 26 . 1 . 1 4 4 G N1 N 15 147.8271942 0 . 1 . . . . . 4 G N1 . 53977 1 27 . 1 . 1 4 4 G N9 N 15 168.7340546 0.03002929688 . 1 . . . . . 4 G N9 . 53977 1 28 . 1 . 1 5 5 C H1' H 1 5.470910634 0.04255287502 . 1 . . . . . 5 C H1' . 53977 1 29 . 1 . 1 5 5 C H5 H 1 5.163386885 0.003284365438 . 1 . . . . . 5 C H5 . 53977 1 30 . 1 . 1 5 5 C H6 H 1 7.527191365 0.03458592947 . 1 . . . . . 5 C H6 . 53977 1 31 . 1 . 1 5 5 C H41 H 1 6.883855995 0.0005361397741 . 1 . . . . . 5 C H41 . 53977 1 32 . 1 . 1 5 5 C H42 H 1 8.402893924 0.0007697178405 . 1 . . . . . 5 C H42 . 53977 1 33 . 1 . 1 5 5 C C1' C 13 93.86032764 0 . 1 . . . . . 5 C C1' . 53977 1 34 . 1 . 1 5 5 C C6 C 13 140.8067588 0 . 1 . . . . . 5 C C6 . 53977 1 35 . 1 . 1 5 5 C N1 N 15 151.2261284 0.007149536003 . 1 . . . . . 5 C N1 . 53977 1 36 . 1 . 1 5 5 C N4 N 15 99.44241443 0.004878571651 . 1 . . . . . 5 C N4 . 53977 1 37 . 1 . 1 6 6 U H1' H 1 5.5805434 0.0406382128 . 1 . . . . . 6 U H1' . 53977 1 38 . 1 . 1 6 6 U H3 H 1 11.66768691 0.001265860763 . 1 . . . . . 6 U H3 . 53977 1 39 . 1 . 1 6 6 U H5 H 1 5.651882148 0.002011895074 . 1 . . . . . 6 U H5 . 53977 1 40 . 1 . 1 6 6 U H6 H 1 7.749639338 0.03462092302 . 1 . . . . . 6 U H6 . 53977 1 41 . 1 . 1 6 6 U C1' C 13 94.63077032 0 . 1 . . . . . 6 U C1' . 53977 1 42 . 1 . 1 6 6 U C6 C 13 141.0815998 0 . 1 . . . . . 6 U C6 . 53977 1 43 . 1 . 1 6 6 U N1 N 15 145.9480991 0 . 1 . . . . . 6 U N1 . 53977 1 44 . 1 . 1 6 6 U N3 N 15 157.8851091 0 . 1 . . . . . 6 U N3 . 53977 1 45 . 1 . 1 7 7 U H1' H 1 5.423816728 0.04183780938 . 1 . . . . . 7 U H1' . 53977 1 46 . 1 . 1 7 7 U H3 H 1 11.36990812 0 . 1 . . . . . 7 U H3 . 53977 1 47 . 1 . 1 7 7 U H6 H 1 7.814900314 0.04252300027 . 1 . . . . . 7 U H6 . 53977 1 48 . 1 . 1 7 7 U C1' C 13 93.9180711 0 . 1 . . . . . 7 U C1' . 53977 1 49 . 1 . 1 7 7 U C6 C 13 141.941634 0 . 1 . . . . . 7 U C6 . 53977 1 50 . 1 . 1 7 7 U N1 N 15 145.5677264 0.02001961684 . 1 . . . . . 7 U N1 . 53977 1 51 . 1 . 1 7 7 U N3 N 15 157.2345588 0 . 1 . . . . . 7 U N3 . 53977 1 52 . 1 . 1 8 8 A H1' H 1 5.773910646 0.04213082271 . 1 . . . . . 8 A H1' . 53977 1 53 . 1 . 1 8 8 A H2 H 1 7.786853047 . . 1 . . . . . 8 A H2 . 53977 1 54 . 1 . 1 8 8 A H8 H 1 8.373731215 0.03506527575 . 1 . . . . . 8 A H8 . 53977 1 55 . 1 . 1 8 8 A C1' C 13 90.54687488 0 . 1 . . . . . 8 A C1' . 53977 1 56 . 1 . 1 8 8 A C2 C 13 153.907527 . . 1 . . . . . 8 A C2 . 53977 1 57 . 1 . 1 8 8 A C8 C 13 141.2940562 0 . 1 . . . . . 8 A C8 . 53977 1 58 . 1 . 1 8 8 A N9 N 15 169.4511293 0 . 1 . . . . . 8 A N9 . 53977 1 59 . 1 . 1 9 9 A H1' H 1 5.795555026 0.04361964751 . 1 . . . . . 9 A H1' . 53977 1 60 . 1 . 1 9 9 A H2 H 1 7.899511836 . . 1 . . . . . 9 A H2 . 53977 1 61 . 1 . 1 9 9 A H8 H 1 7.8773001 0.0381416863 . 1 . . . . . 9 A H8 . 53977 1 62 . 1 . 1 9 9 A C1' C 13 93.10649106 0 . 1 . . . . . 9 A C1' . 53977 1 63 . 1 . 1 9 9 A C2 C 13 154.0998703 . . 1 . . . . . 9 A C2 . 53977 1 64 . 1 . 1 9 9 A C8 C 13 140.0620056 0 . 1 . . . . . 9 A C8 . 53977 1 65 . 1 . 1 9 9 A N9 N 15 169.6913647 0 . 1 . . . . . 9 A N9 . 53977 1 66 . 1 . 1 10 10 C H1' H 1 5.643564722 0.0003770071668 . 1 . . . . . 10 C H1' . 53977 1 67 . 1 . 1 10 10 C H5 H 1 5.670680184 0.003301965928 . 1 . . . . . 10 C H5 . 53977 1 68 . 1 . 1 10 10 C H6 H 1 7.440985991 0.04059539258 . 1 . . . . . 10 C H6 . 53977 1 69 . 1 . 1 10 10 C H41 H 1 6.714560071 0.001531022769 . 1 . . . . . 10 C H41 . 53977 1 70 . 1 . 1 10 10 C H42 H 1 8.236720371 0.002074616233 . 1 . . . . . 10 C H42 . 53977 1 71 . 1 . 1 10 10 C C6 C 13 140.0985533 0 . 1 . . . . . 10 C C6 . 53977 1 72 . 1 . 1 10 10 C N1 N 15 149.9119832 . . 1 . . . . . 10 C N1 . 53977 1 73 . 1 . 1 10 10 C N4 N 15 96.58221027 0.001324499477 . 1 . . . . . 10 C N4 . 53977 1 74 . 1 . 1 11 11 G H1 H 1 12.74080833 0.0009442684385 . 1 . . . . . 10A G H1 . 53977 1 75 . 1 . 1 11 11 G H1' H 1 5.61733688 0.04348031338 . 1 . . . . . 10A G H1' . 53977 1 76 . 1 . 1 11 11 G H8 H 1 7.488400153 0.03885628235 . 1 . . . . . 10A G H8 . 53977 1 77 . 1 . 1 11 11 G C1' C 13 92.97528569 0 . 1 . . . . . 10A G C1' . 53977 1 78 . 1 . 1 11 11 G C8 C 13 136.2112745 0 . 1 . . . . . 10A G C8 . 53977 1 79 . 1 . 1 11 11 G N1 N 15 147.1929843 0 . 1 . . . . . 10A G N1 . 53977 1 80 . 1 . 1 11 11 G N9 N 15 169.0106977 0 . 1 . . . . . 10A G N9 . 53977 1 81 . 1 . 1 12 12 C H1' H 1 5.655990334 0.04377432516 . 1 . . . . . 11 C H1' . 53977 1 82 . 1 . 1 12 12 C H5 H 1 5.199549667 0.001128731764 . 1 . . . . . 11 C H5 . 53977 1 83 . 1 . 1 12 12 C H6 H 1 7.421265516 0.0354622699 . 1 . . . . . 11 C H6 . 53977 1 84 . 1 . 1 12 12 C H41 H 1 6.82055938 0.0006079818511 . 1 . . . . . 11 C H41 . 53977 1 85 . 1 . 1 12 12 C H42 H 1 8.238772366 0.001476983994 . 1 . . . . . 11 C H42 . 53977 1 86 . 1 . 1 12 12 C C1' C 13 92.47090784 0 . 1 . . . . . 11 C C1' . 53977 1 87 . 1 . 1 12 12 C C6 C 13 141.0073861 0 . 1 . . . . . 11 C C6 . 53977 1 88 . 1 . 1 12 12 C N1 N 15 149.6317086 0 . 1 . . . . . 11 C N1 . 53977 1 89 . 1 . 1 12 12 C N4 N 15 98.61345136 0.009976839966 . 1 . . . . . 11 C N4 . 53977 1 90 . 1 . 1 13 13 U H1' H 1 5.815413794 0.04500674867 . 1 . . . . . 12 U H1' . 53977 1 91 . 1 . 1 13 13 U H5 H 1 5.592124928 0 . 1 . . . . . 12 U H5 . 53977 1 92 . 1 . 1 13 13 U H6 H 1 7.829193062 0.0364943591 . 1 . . . . . 12 U H6 . 53977 1 93 . 1 . 1 13 13 U C1' C 13 90.64716797 0 . 1 . . . . . 12 U C1' . 53977 1 94 . 1 . 1 13 13 U C6 C 13 143.4973677 0 . 1 . . . . . 12 U C6 . 53977 1 95 . 1 . 1 13 13 U N1 N 15 143.9060982 0 . 1 . . . . . 12 U N1 . 53977 1 96 . 1 . 1 14 14 U H1' H 1 5.489607786 0.04926869266 . 1 . . . . . 13 U H1' . 53977 1 97 . 1 . 1 14 14 U H5 H 1 5.647109584 0.001989946791 . 1 . . . . . 13 U H5 . 53977 1 98 . 1 . 1 14 14 U H6 H 1 7.563785175 0.04434009777 . 1 . . . . . 13 U H6 . 53977 1 99 . 1 . 1 14 14 U C1' C 13 89.52260948 0 . 1 . . . . . 13 U C1' . 53977 1 100 . 1 . 1 14 14 U C6 C 13 143.4955618 0 . 1 . . . . . 13 U C6 . 53977 1 101 . 1 . 1 14 14 U N1 N 15 143.5857843 0 . 1 . . . . . 13 U N1 . 53977 1 102 . 1 . 1 15 15 C H1' H 1 5.838810126 0.04291372187 . 1 . . . . . 14 C H1' . 53977 1 103 . 1 . 1 15 15 C H5 H 1 5.970728824 0.001914265259 . 1 . . . . . 14 C H5 . 53977 1 104 . 1 . 1 15 15 C H6 H 1 7.696535773 0.04124159235 . 1 . . . . . 14 C H6 . 53977 1 105 . 1 . 1 15 15 C C1' C 13 90.73429669 0 . 1 . . . . . 14 C C1' . 53977 1 106 . 1 . 1 15 15 C C6 C 13 144.0003053 0 . 1 . . . . . 14 C C6 . 53977 1 107 . 1 . 1 15 15 C N1 N 15 150.292356 0.02001961675 . 1 . . . . . 14 C N1 . 53977 1 108 . 1 . 1 16 16 G H1 H 1 13.00229797 0.0009206300583 . 1 . . . . . 15 G H1 . 53977 1 109 . 1 . 1 16 16 G H1' H 1 5.706776602 0.002104648012 . 1 . . . . . 15 G H1' . 53977 1 110 . 1 . 1 16 16 G H8 H 1 8.085346986 0.03672411611 . 1 . . . . . 15 G H8 . 53977 1 111 . 1 . 1 16 16 G C1' C 13 89.28100219 0 . 1 . . . . . 15 G C1' . 53977 1 112 . 1 . 1 16 16 G C8 C 13 138.0910058 0 . 1 . . . . . 15 G C8 . 53977 1 113 . 1 . 1 16 16 G N1 N 15 148.5796654 0 . 1 . . . . . 15 G N1 . 53977 1 114 . 1 . 1 16 16 G N9 N 15 166.6483829 . . 1 . . . . . 15 G N9 . 53977 1 115 . 1 . 1 17 17 C H1' H 1 5.609145892 0.04745640844 . 1 . . . . . 15A C H1' . 53977 1 116 . 1 . 1 17 17 C H5 H 1 5.244741241 0.002990830377 . 1 . . . . . 15A C H5 . 53977 1 117 . 1 . 1 17 17 C H6 H 1 7.597763889 0.03493102865 . 1 . . . . . 15A C H6 . 53977 1 118 . 1 . 1 17 17 C H41 H 1 6.401291377 0.0005349662873 . 1 . . . . . 15A C H41 . 53977 1 119 . 1 . 1 17 17 C H42 H 1 8.340409176 0.001101340691 . 1 . . . . . 15A C H42 . 53977 1 120 . 1 . 1 17 17 C C1' C 13 94.32490954 0 . 1 . . . . . 15A C C1' . 53977 1 121 . 1 . 1 17 17 C C6 C 13 141.6941879 0 . 1 . . . . . 15A C C6 . 53977 1 122 . 1 . 1 17 17 C N1 N 15 150.4324933 0 . 1 . . . . . 15A C N1 . 53977 1 123 . 1 . 1 17 17 C N4 N 15 96.9846685 0.001272883368 . 1 . . . . . 15A C N4 . 53977 1 124 . 1 . 1 18 18 G H1 H 1 12.79124553 0.0008179749866 . 1 . . . . . 16 G H1 . 53977 1 125 . 1 . 1 18 18 G H1' H 1 5.602877932 0.04758333456 . 1 . . . . . 16 G H1' . 53977 1 126 . 1 . 1 18 18 G H8 H 1 7.293535464 0.03520173318 . 1 . . . . . 16 G H8 . 53977 1 127 . 1 . 1 18 18 G C1' C 13 93.56551633 . . 1 . . . . . 16 G C1' . 53977 1 128 . 1 . 1 18 18 G C8 C 13 135.9458591 0 . 1 . . . . . 16 G C8 . 53977 1 129 . 1 . 1 18 18 G N1 N 15 147.4506202 0 . 1 . . . . . 16 G N1 . 53977 1 130 . 1 . 1 18 18 G N9 N 15 167.9696776 0 . 1 . . . . . 16 G N9 . 53977 1 131 . 1 . 1 19 19 G H1' H 1 5.415704426 0.0002708175916 . 1 . . . . . 17 G H1' . 53977 1 132 . 1 . 1 19 19 G H8 H 1 7.788924982 0.03506437728 . 1 . . . . . 17 G H8 . 53977 1 133 . 1 . 1 19 19 G C1' C 13 91.47080798 0 . 1 . . . . . 17 G C1' . 53977 1 134 . 1 . 1 19 19 G C8 C 13 137.098819 0 . 1 . . . . . 17 G C8 . 53977 1 135 . 1 . 1 19 19 G N9 N 15 169.6513255 . . 1 . . . . . 17 G N9 . 53977 1 136 . 1 . 1 20 20 A H1' H 1 5.841897285 0.0387060579 . 1 . . . . . 18 A H1' . 53977 1 137 . 1 . 1 20 20 A H8 H 1 7.986008811 0.03249688889 . 1 . . . . . 18 A H8 . 53977 1 138 . 1 . 1 20 20 A C1' C 13 92.76830887 0 . 1 . . . . . 18 A C1' . 53977 1 139 . 1 . 1 20 20 A C8 C 13 140.3901997 0 . 1 . . . . . 18 A C8 . 53977 1 140 . 1 . 1 20 20 A N9 N 15 169.2309135 0.02001961684 . 1 . . . . . 18 A N9 . 53977 1 141 . 1 . 1 21 21 G H1 H 1 10.24202698 0 . 1 . . . . . 19 G H1 . 53977 1 142 . 1 . 1 21 21 G H8 H 1 7.355397154 0.001061034274 . 1 . . . . . 19 G H8 . 53977 1 143 . 1 . 1 21 21 G C8 C 13 136.8123463 0 . 1 . . . . . 19 G C8 . 53977 1 144 . 1 . 1 21 21 G N1 N 15 142.9343974 0 . 1 . . . . . 19 G N1 . 53977 1 145 . 1 . 1 22 22 G H1 H 1 10.73415151 0.00081459379 . 1 . . . . . 20 G H1 . 53977 1 146 . 1 . 1 22 22 G H1' H 1 5.495548582 . . 1 . . . . . 20 G H1' . 53977 1 147 . 1 . 1 22 22 G H8 H 1 6.889610355 0.05092815463 . 1 . . . . . 20 G H8 . 53977 1 148 . 1 . 1 22 22 G C8 C 13 136.8805427 . . 1 . . . . . 20 G C8 . 53977 1 149 . 1 . 1 22 22 G N1 N 15 142.9674815 0 . 1 . . . . . 20 G N1 . 53977 1 150 . 1 . 1 22 22 G N9 N 15 170.043563 0.008154772663 . 1 . . . . . 20 G N9 . 53977 1 151 . 1 . 1 23 23 G H1 H 1 13.30932261 0.001057063718 . 1 . . . . . 21 G H1 . 53977 1 152 . 1 . 1 23 23 G H1' H 1 5.697629382 0.042126238 . 1 . . . . . 21 G H1' . 53977 1 153 . 1 . 1 23 23 G H8 H 1 7.174653752 0.03657790922 . 1 . . . . . 21 G H8 . 53977 1 154 . 1 . 1 23 23 G C1' C 13 93.11007568 0 . 1 . . . . . 21 G C1' . 53977 1 155 . 1 . 1 23 23 G C8 C 13 136.0804115 0 . 1 . . . . . 21 G C8 . 53977 1 156 . 1 . 1 23 23 G N1 N 15 148.4573708 0 . 1 . . . . . 21 G N1 . 53977 1 157 . 1 . 1 23 23 G N9 N 15 169.41109 0 . 1 . . . . . 21 G N9 . 53977 1 158 . 1 . 1 24 24 C H1' H 1 5.520632286 0.03902595883 . 1 . . . . . 22 C H1' . 53977 1 159 . 1 . 1 24 24 C H5 H 1 5.209045594 0.001654654582 . 1 . . . . . 22 C H5 . 53977 1 160 . 1 . 1 24 24 C H6 H 1 7.535522577 0.03540148592 . 1 . . . . . 22 C H6 . 53977 1 161 . 1 . 1 24 24 C H41 H 1 6.823956781 0.003077175609 . 1 . . . . . 22 C H41 . 53977 1 162 . 1 . 1 24 24 C H42 H 1 8.480398649 0.002035237494 . 1 . . . . . 22 C H42 . 53977 1 163 . 1 . 1 24 24 C C1' C 13 93.80979649 0 . 1 . . . . . 22 C C1' . 53977 1 164 . 1 . 1 24 24 C C6 C 13 140.4635087 0 . 1 . . . . . 22 C C6 . 53977 1 165 . 1 . 1 24 24 C N1 N 15 150.0874998 0.01535966004 . 1 . . . . . 22 C N1 . 53977 1 166 . 1 . 1 25 25 G H1 H 1 12.90798834 0.001269408223 . 1 . . . . . 23 G H1 . 53977 1 167 . 1 . 1 25 25 G H1' H 1 5.7169364 0.0405697568 . 1 . . . . . 23 G H1' . 53977 1 168 . 1 . 1 25 25 G H8 H 1 7.551218964 0.03982820078 . 1 . . . . . 23 G H8 . 53977 1 169 . 1 . 1 25 25 G C1' C 13 92.97784275 0 . 1 . . . . . 23 G C1' . 53977 1 170 . 1 . 1 25 25 G C8 C 13 136.1523127 0 . 1 . . . . . 23 G C8 . 53977 1 171 . 1 . 1 25 25 G N1 N 15 147.903584 0 . 1 . . . . . 23 G N1 . 53977 1 172 . 1 . 1 25 25 G N9 N 15 168.7280731 0.03746032715 . 1 . . . . . 23 G N9 . 53977 1 173 . 1 . 1 26 26 C H1' H 1 5.498977419 0.03885492102 . 1 . . . . . 24 C H1' . 53977 1 174 . 1 . 1 26 26 C H5 H 1 5.222046406 0.004003604574 . 1 . . . . . 24 C H5 . 53977 1 175 . 1 . 1 26 26 C H6 H 1 7.66540171 0.03383489592 . 1 . . . . . 24 C H6 . 53977 1 176 . 1 . 1 26 26 C H41 H 1 6.887959962 0.001144813405 . 1 . . . . . 24 C H41 . 53977 1 177 . 1 . 1 26 26 C H42 H 1 8.580135942 0.001718947663 . 1 . . . . . 24 C H42 . 53977 1 178 . 1 . 1 26 26 C C1' C 13 94.21717905 0 . 1 . . . . . 24 C C1' . 53977 1 179 . 1 . 1 26 26 C C6 C 13 141.1456593 0 . 1 . . . . . 24 C C6 . 53977 1 180 . 1 . 1 26 26 C N1 N 15 151.1531995 0 . 1 . . . . . 24 C N1 . 53977 1 181 . 1 . 1 26 26 C N4 N 15 99.13422914 0.0000954 . 1 . . . . . 24 C N4 . 53977 1 182 . 1 . 1 27 27 C H1' H 1 5.729286999 0.04702445041 . 1 . . . . . 25 C H1' . 53977 1 183 . 1 . 1 27 27 C H5 H 1 5.525630434 0.002536592772 . 1 . . . . . 25 C H5 . 53977 1 184 . 1 . 1 27 27 C H6 H 1 7.652842365 0.03658307321 . 1 . . . . . 25 C H6 . 53977 1 185 . 1 . 1 27 27 C H41 H 1 7.000498805 0.001478484274 . 1 . . . . . 25 C H41 . 53977 1 186 . 1 . 1 27 27 C H42 H 1 8.345773309 0.0007208784156 . 1 . . . . . 25 C H42 . 53977 1 187 . 1 . 1 27 27 C C1' C 13 92.97995837 0 . 1 . . . . . 25 C C1' . 53977 1 188 . 1 . 1 27 27 C C6 C 13 141.7062906 0 . 1 . . . . . 25 C C6 . 53977 1 189 . 1 . 1 27 27 C N1 N 15 152.3944157 0 . 1 . . . . . 25 C N1 . 53977 1 190 . 1 . 1 27 27 C N4 N 15 97.5118017 0.001052829666 . 1 . . . . . 25 C N4 . 53977 1 stop_ save_