################################### # 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 53976 _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' . . . 53976 1 2 '2D 1H-13C HSQC aromatic' . . . 53976 1 3 '2D 1H-13C HSQC aliphatic' . . . 53976 1 4 '2D HCN aromatic' . . . 53976 1 5 '2D HCN aliphatic' . . . 53976 1 6 '2D 1H-15N HSQC' . . . 53976 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 . . 53976 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 5.814460584 0.001756715985 . 1 . . . . . 1 G H1' . 53976 1 2 . 1 . 1 1 1 G H8 H 1 8.126628001 0.003675140496 . 1 . . . . . 1 G H8 . 53976 1 3 . 1 . 1 1 1 G C1' C 13 90.96934042 . . 1 . . . . . 1 G C1' . 53976 1 4 . 1 . 1 1 1 G C8 C 13 139.0455647 . . 1 . . . . . 1 G C8 . 53976 1 5 . 1 . 1 1 1 G N9 N 15 167.9696776 . . 1 . . . . . 1 G N9 . 53976 1 6 . 1 . 1 2 2 G H1 H 1 13.36100869 0.000933725844 . 1 . . . . . 2 G H1 . 53976 1 7 . 1 . 1 2 2 G H1' H 1 5.917062652 0.002836082912 . 1 . . . . . 2 G H1' . 53976 1 8 . 1 . 1 2 2 G H8 H 1 7.601619642 0.001775986705 . 1 . . . . . 2 G H8 . 53976 1 9 . 1 . 1 2 2 G C1' C 13 92.98778028 . . 1 . . . . . 2 G C1' . 53976 1 10 . 1 . 1 2 2 G C8 C 13 136.6836571 . . 1 . . . . . 2 G C8 . 53976 1 11 . 1 . 1 2 2 G N1 N 15 148.4681092 . . 1 . . . . . 2 G N1 . 53976 1 12 . 1 . 1 2 2 G N9 N 15 169.1645441 0.0337286464 . 1 . . . . . 2 G N9 . 53976 1 13 . 1 . 1 3 3 C H1' H 1 5.56281607 0.002034388976 . 1 . . . . . 3 C H1' . 53976 1 14 . 1 . 1 3 3 C H5 H 1 5.256408928 0.0005168661613 . 1 . . . . . 3 C H5 . 53976 1 15 . 1 . 1 3 3 C H6 H 1 7.625080524 0.002720428391 . 1 . . . . . 3 C H6 . 53976 1 16 . 1 . 1 3 3 C H41 H 1 6.744785387 0.003135957188 . 1 . . . . . 3 C H41 . 53976 1 17 . 1 . 1 3 3 C H42 H 1 8.506226138 . . 1 . . . . . 3 C H42 . 53976 1 18 . 1 . 1 3 3 C C1' C 13 93.78959343 . . 1 . . . . . 3 C C1' . 53976 1 19 . 1 . 1 3 3 C C6 C 13 140.45345 . . 1 . . . . . 3 C C6 . 53976 1 20 . 1 . 1 3 3 C N1 N 15 150.1200469 0.007867508622 . 1 . . . . . 3 C N1 . 53976 1 21 . 1 . 1 3 3 C N4 N 15 98.38060594 0.002850513548 . 1 . . . . . 3 C N4 . 53976 1 22 . 1 . 1 4 4 G H1 H 1 12.92033828 0.001166528934 . 1 . . . . . 4 G H1 . 53976 1 23 . 1 . 1 4 4 G H1' H 1 5.746992689 0.004285867773 . 1 . . . . . 4 G H1' . 53976 1 24 . 1 . 1 4 4 G H8 H 1 7.570427041 0.00171545829 . 1 . . . . . 4 G H8 . 53976 1 25 . 1 . 1 4 4 G C1' C 13 93.14206659 . . 1 . . . . . 4 G C1' . 53976 1 26 . 1 . 1 4 4 G C8 C 13 136.1095778 . . 1 . . . . . 4 G C8 . 53976 1 27 . 1 . 1 4 4 G N1 N 15 147.7682773 . . 1 . . . . . 4 G N1 . 53976 1 28 . 1 . 1 4 4 G N9 N 15 168.7517244 0.01873792936 . 1 . . . . . 4 G N9 . 53976 1 29 . 1 . 1 5 5 C H1' H 1 5.524312867 0.0006021058832 . 1 . . . . . 5 C H1' . 53976 1 30 . 1 . 1 5 5 C H5 H 1 5.178732398 0.001547517487 . 1 . . . . . 5 C H5 . 53976 1 31 . 1 . 1 5 5 C H6 H 1 7.561797358 0.00189944056 . 1 . . . . . 5 C H6 . 53976 1 32 . 1 . 1 5 5 C H41 H 1 6.915636122 0.005627308174 . 1 . . . . . 5 C H41 . 53976 1 33 . 1 . 1 5 5 C H42 H 1 8.434427609 0.004313860299 . 1 . . . . . 5 C H42 . 53976 1 34 . 1 . 1 5 5 C C1' C 13 151.3835907 . . 1 . . . . . 5 C C1' . 53976 1 35 . 1 . 1 5 5 C C6 C 13 140.8147825 . . 1 . . . . . 5 C C6 . 53976 1 36 . 1 . 1 5 5 C N1 N 15 151.3934349 . . 1 . . . . . 5 C N1 . 53976 1 37 . 1 . 1 5 5 C N4 N 15 99.2011543 0.004316988375 . 1 . . . . . 5 C N4 . 53976 1 38 . 1 . 1 6 6 U H1' H 1 5.623028717 0.001104257656 . 1 . . . . . 6 U H1' . 53976 1 39 . 1 . 1 6 6 U H3 H 1 11.92427339 0.002137209337 . 1 . . . . . 6 U H3 . 53976 1 40 . 1 . 1 6 6 U H5 H 1 5.656546448 . . 1 . . . . . 6 U H5 . 53976 1 41 . 1 . 1 6 6 U H6 H 1 7.723071264 0.002291074261 . 1 . . . . . 6 U H6 . 53976 1 42 . 1 . 1 6 6 U C1' C 13 94.81159557 . . 1 . . . . . 6 U C1' . 53976 1 43 . 1 . 1 6 6 U C6 C 13 141.2166992 . . 1 . . . . . 6 U C6 . 53976 1 44 . 1 . 1 6 6 U N1 N 15 145.7479029 0 . 1 . . . . . 6 U N1 . 53976 1 45 . 1 . 1 6 6 U N3 N 15 158.0128671 . . 1 . . . . . 6 U N3 . 53976 1 46 . 1 . 1 7 7 U H5 H 1 5.640692819 . . 1 . . . . . 7 U H5 . 53976 1 47 . 1 . 1 7 7 U H6 H 1 7.873335089 0.002465579138 . 1 . . . . . 7 U H6 . 53976 1 48 . 1 . 1 7 7 U C6 C 13 142.7504641 . . 1 . . . . . 7 U C6 . 53976 1 49 . 1 . 1 7 7 U N1 N 15 145.3475106 . . 1 . . . . . 7 U N1 . 53976 1 50 . 1 . 1 8 8 A H1' H 1 5.80336662 0.002363518168 . 1 . . . . . 8 A H1' . 53976 1 51 . 1 . 1 8 8 A H2 H 1 7.55139342 . . 1 . . . . . 8 A H2 . 53976 1 52 . 1 . 1 8 8 A H8 H 1 8.144143697 0.0005851283515 . 1 . . . . . 8 A H8 . 53976 1 53 . 1 . 1 8 8 A C1' C 13 90.752819 . . 1 . . . . . 8 A C1' . 53976 1 54 . 1 . 1 8 8 A C2 C 13 154.5510436 . . 1 . . . . . 8 A C2 . 53976 1 55 . 1 . 1 8 8 A C8 C 13 141.4560953 . . 1 . . . . . 8 A C8 . 53976 1 56 . 1 . 1 8 8 A N9 N 15 168.1698738 . . 1 . . . . . 8 A N9 . 53976 1 57 . 1 . 1 9 9 A H1' H 1 5.997310991 0.0007014837699 . 1 . . . . . 9 A H1' . 53976 1 58 . 1 . 1 9 9 A H2 H 1 8.168089977 . . 1 . . . . . 9 A H2 . 53976 1 59 . 1 . 1 9 9 A H8 H 1 8.249594323 0.002239938145 . 1 . . . . . 9 A H8 . 53976 1 60 . 1 . 1 9 9 A C1' C 13 90.79834527 . . 1 . . . . . 9 A C1' . 53976 1 61 . 1 . 1 9 9 A C2 C 13 155.2741228 . . 1 . . . . . 9 A C2 . 53976 1 62 . 1 . 1 9 9 A C8 C 13 140.902381 . . 1 . . . . . 9 A C8 . 53976 1 63 . 1 . 1 9 9 A N9 N 15 168.8505408 0 . 1 . . . . . 9 A N9 . 53976 1 64 . 1 . 1 10 10 C H6 H 1 7.68660272 0.0008689696831 . 1 . . . . . 10 C H6 . 53976 1 65 . 1 . 1 10 10 C C6 C 13 141.1688865 . . 1 . . . . . 10 C C6 . 53976 1 66 . 1 . 1 10 10 C N1 N 15 149.9119832 . . 1 . . . . . 10 C N1 . 53976 1 67 . 1 . 1 11 11 G H1 H 1 13.36986074 0.001890419606 . 1 . . . . . 10A G H1 . 53976 1 68 . 1 . 1 11 11 G H1' H 1 5.705426244 . . 1 . . . . . 10A G H1' . 53976 1 69 . 1 . 1 11 11 G H8 H 1 7.653091933 0.001218060845 . 1 . . . . . 10A G H8 . 53976 1 70 . 1 . 1 11 11 G C8 C 13 136.4548582 . . 1 . . . . . 10A G C8 . 53976 1 71 . 1 . 1 11 11 G N1 N 15 148.1832549 . . 1 . . . . . 10A G N1 . 53976 1 72 . 1 . 1 11 11 G N9 N 15 168.8371944 0.01887467587 . 1 . . . . . 10A G N9 . 53976 1 73 . 1 . 1 12 12 C H1' H 1 5.49129325 0.003044476451 . 1 . . . . . 11 C H1' . 53976 1 74 . 1 . 1 12 12 C H5 H 1 5.199082807 0.0004423593638 . 1 . . . . . 11 C H5 . 53976 1 75 . 1 . 1 12 12 C H6 H 1 7.545715011 0.002106662524 . 1 . . . . . 11 C H6 . 53976 1 76 . 1 . 1 12 12 C H41 H 1 6.606387519 0.003848291452 . 1 . . . . . 11 C H41 . 53976 1 77 . 1 . 1 12 12 C H42 H 1 8.469097756 0.001150603332 . 1 . . . . . 11 C H42 . 53976 1 78 . 1 . 1 12 12 C C1' C 13 93.84190535 . . 1 . . . . . 11 C C1' . 53976 1 79 . 1 . 1 12 12 C C6 C 13 140.6379076 . . 1 . . . . . 11 C C6 . 53976 1 80 . 1 . 1 12 12 C N1 N 15 150.5926502 0 . 1 . . . . . 11 C N1 . 53976 1 81 . 1 . 1 12 12 C N4 N 15 97.77431539 0.001504795932 . 1 . . . . . 11 C N4 . 53976 1 82 . 1 . 1 13 13 U H1' H 1 5.6389342 0.003177736989 . 1 . . . . . 12 U H1' . 53976 1 83 . 1 . 1 13 13 U H2' H 1 3.779122775 0.003560291477 . 1 . . . . . 12 U H2' . 53976 1 84 . 1 . 1 13 13 U H5 H 1 5.729837961 . . 1 . . . . . 12 U H5 . 53976 1 85 . 1 . 1 13 13 U H6 H 1 7.747397487 0.001899522695 . 1 . . . . . 12 U H6 . 53976 1 86 . 1 . 1 13 13 U HO2' H 1 6.598179947 0.002961025035 . 1 . . . . . 12 U HO2' . 53976 1 87 . 1 . 1 13 13 U C1' C 13 94.5429894 . . 1 . . . . . 12 U C1' . 53976 1 88 . 1 . 1 13 13 U C6 C 13 140.6060936 . . 1 . . . . . 12 U C6 . 53976 1 89 . 1 . 1 13 13 U N1 N 15 146.8089426 0.02001961684 . 1 . . . . . 12 U N1 . 53976 1 90 . 1 . 1 14 14 U H1' H 1 6.09680512 0.001586743594 . 1 . . . . . 13 U H1' . 53976 1 91 . 1 . 1 14 14 U H5 H 1 5.852034211 . . 1 . . . . . 13 U H5 . 53976 1 92 . 1 . 1 14 14 U H6 H 1 8.014870388 0.001987595088 . 1 . . . . . 13 U H6 . 53976 1 93 . 1 . 1 14 14 U C1' C 13 89.20847004 . . 1 . . . . . 13 U C1' . 53976 1 94 . 1 . 1 14 14 U C6 C 13 144.6860511 . . 1 . . . . . 13 U C6 . 53976 1 95 . 1 . 1 14 14 U N1 N 15 143.7859805 0 . 1 . . . . . 13 U N1 . 53976 1 96 . 1 . 1 15 15 C H1' H 1 5.947767129 0.004034558342 . 1 . . . . . 14 C H1' . 53976 1 97 . 1 . 1 15 15 C H5 H 1 6.123263348 0.001795570406 . 1 . . . . . 14 C H5 . 53976 1 98 . 1 . 1 15 15 C H6 H 1 7.675402567 0.003208876391 . 1 . . . . . 14 C H6 . 53976 1 99 . 1 . 1 15 15 C H41 H 1 6.286519724 0.0003804193038 . 1 . . . . . 14 C H41 . 53976 1 100 . 1 . 1 15 15 C H42 H 1 7.131971578 0.001181952086 . 1 . . . . . 14 C H42 . 53976 1 101 . 1 . 1 15 15 C C1' C 13 89.07270375 . . 1 . . . . . 14 C C1' . 53976 1 102 . 1 . 1 15 15 C C6 C 13 142.7871482 . . 1 . . . . . 14 C C6 . 53976 1 103 . 1 . 1 15 15 C N1 N 15 150.5125717 0 . 1 . . . . . 14 C N1 . 53976 1 104 . 1 . 1 15 15 C N4 N 15 93.68398947 0.0001355358771 . 1 . . . . . 14 C N4 . 53976 1 105 . 1 . 1 16 16 G H1 H 1 9.861491887 0.002604181642 . 1 . . . . . 15 G H1 . 53976 1 106 . 1 . 1 16 16 G H1' H 1 5.950257974 0.002162966074 . 1 . . . . . 15 G H1' . 53976 1 107 . 1 . 1 16 16 G H8 H 1 7.84863661 0.002587693769 . 1 . . . . . 15 G H8 . 53976 1 108 . 1 . 1 16 16 G C1' C 13 94.56865211 . . 1 . . . . . 15 G C1' . 53976 1 109 . 1 . 1 16 16 G C8 C 13 142.9198593 . . 1 . . . . . 15 G C8 . 53976 1 110 . 1 . 1 16 16 G N1 N 15 143.2892502 . . 1 . . . . . 15 G N1 . 53976 1 111 . 1 . 1 16 16 G N9 N 15 171.5732087 0 . 1 . . . . . 15 G N9 . 53976 1 112 . 1 . 1 17 17 G H1 H 1 12.80362716 0.002108495801 . 1 . . . . . 16 G H1 . 53976 1 113 . 1 . 1 17 17 G H1' H 1 4.428089916 . . 1 . . . . . 16 G H1' . 53976 1 114 . 1 . 1 17 17 G H8 H 1 8.25290144 0.001474459194 . 1 . . . . . 16 G H8 . 53976 1 115 . 1 . 1 17 17 G C1' C 13 93.19331929 . . 1 . . . . . 16 G C1' . 53976 1 116 . 1 . 1 17 17 G C8 C 13 138.7572498 . . 1 . . . . . 16 G C8 . 53976 1 117 . 1 . 1 17 17 G N1 N 15 147.602594 . . 1 . . . . . 16 G N1 . 53976 1 118 . 1 . 1 17 17 G N9 N 15 170.1718355 . . 1 . . . . . 16 G N9 . 53976 1 119 . 1 . 1 18 18 C H1' H 1 5.493344287 0.001730784626 . 1 . . . . . 16A C H1' . 53976 1 120 . 1 . 1 18 18 C H5 H 1 5.173406943 0.001469680151 . 1 . . . . . 16A C H5 . 53976 1 121 . 1 . 1 18 18 C H6 H 1 7.466987838 0.002032825001 . 1 . . . . . 16A C H6 . 53976 1 122 . 1 . 1 18 18 C H41 H 1 6.860020403 0.006980670653 . 1 . . . . . 16A C H41 . 53976 1 123 . 1 . 1 18 18 C H42 H 1 8.506459854 0.004642255246 . 1 . . . . . 16A C H42 . 53976 1 124 . 1 . 1 18 18 C C1' C 13 93.84190535 . . 1 . . . . . 16A C C1' . 53976 1 125 . 1 . 1 18 18 C C6 C 13 140.5234536 . . 1 . . . . . 16A C C6 . 53976 1 126 . 1 . 1 18 18 C N1 N 15 151.1531995 0 . 1 . . . . . 16A C N1 . 53976 1 127 . 1 . 1 18 18 C N4 N 15 99.3938142 0.004154408925 . 1 . . . . . 16A C N4 . 53976 1 128 . 1 . 1 19 19 G H1 H 1 12.16946647 0.002237607883 . 1 . . . . . 17 G H1 . 53976 1 129 . 1 . 1 19 19 G H8 H 1 7.423460183 0.001673315721 . 1 . . . . . 17 G H8 . 53976 1 130 . 1 . 1 19 19 G C8 C 13 136.2311427 . . 1 . . . . . 17 G C8 . 53976 1 131 . 1 . 1 19 19 G N1 N 15 146.9064376 . . 1 . . . . . 17 G N1 . 53976 1 132 . 1 . 1 19 19 G N9 N 15 168.8105015 . . 1 . . . . . 17 G N9 . 53976 1 133 . 1 . 1 20 20 A H1' H 1 5.831095245 0.001465890401 . 1 . . . . . 18 A H1' . 53976 1 134 . 1 . 1 20 20 A H2 H 1 7.931143322 . . 1 . . . . . 18 A H2 . 53976 1 135 . 1 . 1 20 20 A H8 H 1 7.792563005 0.002139787061 . 1 . . . . . 18 A H8 . 53976 1 136 . 1 . 1 20 20 A C1' C 13 92.22996708 . . 1 . . . . . 18 A C1' . 53976 1 137 . 1 . 1 20 20 A C2 C 13 154.3522127 . . 1 . . . . . 18 A C2 . 53976 1 138 . 1 . 1 20 20 A C8 C 13 139.5389302 . . 1 . . . . . 18 A C8 . 53976 1 139 . 1 . 1 20 20 A N9 N 15 170.5922474 0.02001961684 . 1 . . . . . 18 A N9 . 53976 1 140 . 1 . 1 22 22 G H1 H 1 10.83907796 0.003267302424 . 1 . . . . . 20 G H1 . 53976 1 141 . 1 . 1 22 22 G N1 N 15 143.1930988 . . 1 . . . . . 20 G N1 . 53976 1 142 . 1 . 1 23 23 G H1 H 1 13.2709964 0.002190640978 . 1 . . . . . 21 G H1 . 53976 1 143 . 1 . 1 23 23 G H1' H 1 5.729444365 0.001262297508 . 1 . . . . . 21 G H1' . 53976 1 144 . 1 . 1 23 23 G H8 H 1 7.194284239 0.002870183629 . 1 . . . . . 21 G H8 . 53976 1 145 . 1 . 1 23 23 G C1' C 13 93.15208199 . . 1 . . . . . 21 G C1' . 53976 1 146 . 1 . 1 23 23 G C8 C 13 136.1096767 . . 1 . . . . . 21 G C8 . 53976 1 147 . 1 . 1 23 23 G N1 N 15 148.7182325 . . 1 . . . . . 21 G N1 . 53976 1 148 . 1 . 1 23 23 G N9 N 15 169.571247 0 . 1 . . . . . 21 G N9 . 53976 1 149 . 1 . 1 24 24 C H1' H 1 5.567759234 0.001855863713 . 1 . . . . . 22 C H1' . 53976 1 150 . 1 . 1 24 24 C H5 H 1 5.230002498 0.001052494515 . 1 . . . . . 22 C H5 . 53976 1 151 . 1 . 1 24 24 C H6 H 1 7.587767286 0.002963525468 . 1 . . . . . 22 C H6 . 53976 1 152 . 1 . 1 24 24 C H41 H 1 6.831590499 0.00323157601 . 1 . . . . . 22 C H41 . 53976 1 153 . 1 . 1 24 24 C H42 H 1 8.508602168 0.0005506006218 . 1 . . . . . 22 C H42 . 53976 1 154 . 1 . 1 24 24 C C6 C 13 140.4789205 . . 1 . . . . . 22 C C6 . 53976 1 155 . 1 . 1 24 24 C N1 N 15 150.2066941 0.01443624628 . 1 . . . . . 22 C N1 . 53976 1 156 . 1 . 1 24 24 C N4 N 15 98.59146804 0.002645586751 . 1 . . . . . 22 C N4 . 53976 1 157 . 1 . 1 25 25 G H1 H 1 12.93462668 0.002926417761 . 1 . . . . . 23 G H1 . 53976 1 158 . 1 . 1 25 25 G H8 H 1 7.571323884 . . 1 . . . . . 23 G H8 . 53976 1 159 . 1 . 1 25 25 G N1 N 15 147.9313304 . . 1 . . . . . 23 G N1 . 53976 1 160 . 1 . 1 25 25 G N9 N 15 168.7704623 . . 1 . . . . . 23 G N9 . 53976 1 161 . 1 . 1 26 26 C H1' H 1 5.52745534 . . 1 . . . . . 24 C H1' . 53976 1 162 . 1 . 1 26 26 C H5 H 1 5.232672416 0.0003963347065 . 1 . . . . . 24 C H5 . 53976 1 163 . 1 . 1 26 26 C H6 H 1 7.680820396 0.005165107701 . 1 . . . . . 24 C H6 . 53976 1 164 . 1 . 1 26 26 C H41 H 1 6.896829408 0.004818649863 . 1 . . . . . 24 C H41 . 53976 1 165 . 1 . 1 26 26 C H42 H 1 8.576379868 0.005219129675 . 1 . . . . . 24 C H42 . 53976 1 166 . 1 . 1 26 26 C C6 C 13 141.1688865 . . 1 . . . . . 24 C C6 . 53976 1 167 . 1 . 1 26 26 C N1 N 15 151.1732191 0.02001961684 . 1 . . . . . 24 C N1 . 53976 1 168 . 1 . 1 26 26 C N4 N 15 99.17665156 0.00192408089 . 1 . . . . . 24 C N4 . 53976 1 169 . 1 . 1 27 27 C H1' H 1 5.766762258 0.00154224458 . 1 . . . . . 25 C H1' . 53976 1 170 . 1 . 1 27 27 C H5 H 1 5.529110724 0.002961060221 . 1 . . . . . 25 C H5 . 53976 1 171 . 1 . 1 27 27 C H6 H 1 7.667310255 0.00141062951 . 1 . . . . . 25 C H6 . 53976 1 172 . 1 . 1 27 27 C H41 H 1 6.99477013 0.001485427262 . 1 . . . . . 25 C H41 . 53976 1 173 . 1 . 1 27 27 C H42 H 1 8.36759841 0.000633117978 . 1 . . . . . 25 C H42 . 53976 1 174 . 1 . 1 27 27 C C1' C 13 92.98230607 . . 1 . . . . . 25 C C1' . 53976 1 175 . 1 . 1 27 27 C C6 C 13 141.6978279 . . 1 . . . . . 25 C C6 . 53976 1 176 . 1 . 1 27 27 C N1 N 15 152.434455 0 . 1 . . . . . 25 C N1 . 53976 1 177 . 1 . 1 27 27 C N4 N 15 97.53136041 0.00000539 . 1 . . . . . 25 C N4 . 53976 1 stop_ save_