################################### # 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 53444 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK Site1 RNA SL1-dI 25 degree Celsius' _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 "Nonexchangeable proton assignments (here H2/H8 for Ade, H8 for Gua, H5/H6 for Cyt/Ura, and H1' for all nucleotides)." _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' . . . 53444 1 2 '2D 1H-1H NOESY' . . . 53444 1 3 '2D 1H-1H TOCSY' . . . 53444 1 4 '2D 1H-13C HSQC' . . . 53444 1 5 '2D 1H-13C HSQC aromatic' . . . 53444 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 3 $software_3 . . 53444 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 5.812 0.00 . . . . . . . 35 G H1' . 53444 1 2 . 1 . 1 1 1 G H2' H 1 4.931 0.00 . . . . . . . 35 G H2' . 53444 1 3 . 1 . 1 1 1 G H8 H 1 8.153 0.00 . . . . . . . 35 G H8 . 53444 1 4 . 1 . 1 1 1 G C1' C 13 92.078 0.00 . . . . . . . 35 G C1' . 53444 1 5 . 1 . 1 1 1 G C8 C 13 139.697 0.00 . . . . . . . 35 G C8 . 53444 1 6 . 1 . 1 2 2 G H1' H 1 5.926 0.00 . . . . . . . 36 G H1' . 53444 1 7 . 1 . 1 2 2 G H2' H 1 4.746 0.00 . . . . . . . 36 G H2' . 53444 1 8 . 1 . 1 2 2 G H8 H 1 7.689 0.00 . . . . . . . 36 G H8 . 53444 1 9 . 1 . 1 2 2 G C1' C 13 93.398 0.00 . . . . . . . 36 G C1' . 53444 1 10 . 1 . 1 2 2 G C8 C 13 137.442 0.00 . . . . . . . 36 G C8 . 53444 1 11 . 1 . 1 3 3 C H2' H 1 4.569 0.00 . . . . . . . 37 C H2' . 53444 1 12 . 1 . 1 3 3 C H5 H 1 5.258 0.00 . . . . . . . 37 C H5 . 53444 1 13 . 1 . 1 3 3 C H6 H 1 7.719 0.00 . . . . . . . 37 C H6 . 53444 1 14 . 1 . 1 3 3 C C5 C 13 97.519 0.00 . . . . . . . 37 C C5 . 53444 1 15 . 1 . 1 3 3 C C6 C 13 141.433 0.00 . . . . . . . 37 C C6 . 53444 1 16 . 1 . 1 4 4 C H1' H 1 5.751 0.00 . . . . . . . 38 C H1' . 53444 1 17 . 1 . 1 4 4 C H5 H 1 5.552 0.00 . . . . . . . 38 C H5 . 53444 1 18 . 1 . 1 4 4 C H6 H 1 7.675 0.00 . . . . . . . 38 C H6 . 53444 1 19 . 1 . 1 4 4 C C5 C 13 98.798 0.00 . . . . . . . 38 C C5 . 53444 1 20 . 1 . 1 4 4 C C6 C 13 141.755 0.00 . . . . . . . 38 C C6 . 53444 1 21 . 1 . 1 5 5 A H1' H 1 6.049 0.00 . . . . . . . 39 A H1' . 53444 1 22 . 1 . 1 5 5 A H2 H 1 7.031 0.00 . . . . . . . 39 A H2 . 53444 1 23 . 1 . 1 5 5 A H2' H 1 4.816 0.00 . . . . . . . 39 A H2' . 53444 1 24 . 1 . 1 5 5 A H8 H 1 7.898 0.00 . . . . . . . 39 A H8 . 53444 1 25 . 1 . 1 5 5 A C1' C 13 93.709 0.00 . . . . . . . 39 A C1' . 53444 1 26 . 1 . 1 5 5 A C2 C 13 154.125 0.00 . . . . . . . 39 A C2 . 53444 1 27 . 1 . 1 5 5 A C8 C 13 140.596 0.00 . . . . . . . 39 A C8 . 53444 1 28 . 1 . 1 6 6 U H1' H 1 5.687 0.00 . . . . . . . 40 U H1' . 53444 1 29 . 1 . 1 6 6 U H2' H 1 4.862 0.00 . . . . . . . 40 U H2' . 53444 1 30 . 1 . 1 6 6 U H5 H 1 5.478 0.00 . . . . . . . 40 U H5 . 53444 1 31 . 1 . 1 6 6 U H6 H 1 7.534 0.00 . . . . . . . 40 U H6 . 53444 1 32 . 1 . 1 6 6 U C1' C 13 91.019 0.00 . . . . . . . 40 U C1' . 53444 1 33 . 1 . 1 6 6 U C5 C 13 105.345 0.00 . . . . . . . 40 U C5 . 53444 1 34 . 1 . 1 6 6 U C6 C 13 143.238 0.00 . . . . . . . 40 U C6 . 53444 1 35 . 1 . 1 7 7 U H1' H 1 6.045 0.00 . . . . . . . 41 U H1' . 53444 1 36 . 1 . 1 7 7 U H2' H 1 4.815 0.00 . . . . . . . 41 U H2' . 53444 1 37 . 1 . 1 7 7 U H5 H 1 5.861 0.00 . . . . . . . 41 U H5 . 53444 1 38 . 1 . 1 7 7 U H6 H 1 7.890 0.00 . . . . . . . 41 U H6 . 53444 1 39 . 1 . 1 7 7 U C5 C 13 105.584 0.00 . . . . . . . 41 U C5 . 53444 1 40 . 1 . 1 7 7 U C6 C 13 144.120 0.00 . . . . . . . 41 U C6 . 53444 1 41 . 1 . 1 8 8 G H1' H 1 5.762 0.01 . . . . . . . 42 G H1' . 53444 1 42 . 1 . 1 8 8 G H2' H 1 4.917 0.00 . . . . . . . 42 G H2' . 53444 1 43 . 1 . 1 8 8 G H8 H 1 7.816 0.00 . . . . . . . 42 G H8 . 53444 1 44 . 1 . 1 8 8 G C1' C 13 93.116 0.37 . . . . . . . 42 G C1' . 53444 1 45 . 1 . 1 8 8 G C8 C 13 138.448 0.00 . . . . . . . 42 G C8 . 53444 1 46 . 1 . 1 9 9 A H1' H 1 6.010 0.05 . . . . . . . 43 A H1' . 53444 1 47 . 1 . 1 9 9 A H2 H 1 7.838 0.00 . . . . . . . 43 A H2 . 53444 1 48 . 1 . 1 9 9 A H2' H 1 4.999 0.00 . . . . . . . 43 A H2' . 53444 1 49 . 1 . 1 9 9 A H8 H 1 7.988 0.00 . . . . . . . 43 A H8 . 53444 1 50 . 1 . 1 9 9 A C1' C 13 93.708 0.00 . . . . . . . 43 A C1' . 53444 1 51 . 1 . 1 9 9 A C2 C 13 154.455 0.00 . . . . . . . 43 A C2 . 53444 1 52 . 1 . 1 9 9 A C8 C 13 140.438 0.00 . . . . . . . 43 A C8 . 53444 1 53 . 1 . 1 10 10 U H1' H 1 5.783 0.00 . . . . . . . 44 U H1' . 53444 1 54 . 1 . 1 10 10 U H5 H 1 5.006 0.00 . . . . . . . 44 U H5 . 53444 1 55 . 1 . 1 10 10 U H6 H 1 7.636 0.00 . . . . . . . 44 U H6 . 53444 1 56 . 1 . 1 10 10 U C5 C 13 103.100 0.00 . . . . . . . 44 U C5 . 53444 1 57 . 1 . 1 10 10 U C6 C 13 141.946 0.00 . . . . . . . 44 U C6 . 53444 1 58 . 1 . 1 11 11 C H1' H 1 5.576 0.00 . . . . . . . 45 C H1' . 53444 1 59 . 1 . 1 11 11 C H5 H 1 5.627 0.00 . . . . . . . 45 C H5 . 53444 1 60 . 1 . 1 11 11 C H6 H 1 7.710 0.00 . . . . . . . 45 C H6 . 53444 1 61 . 1 . 1 11 11 C C1' C 13 93.773 0.00 . . . . . . . 45 C C1' . 53444 1 62 . 1 . 1 11 11 C C5 C 13 98.845 0.00 . . . . . . . 45 C C5 . 53444 1 63 . 1 . 1 11 11 C C6 C 13 141.153 0.00 . . . . . . . 45 C C6 . 53444 1 64 . 1 . 1 12 12 G H1' H 1 5.644 0.00 . . . . . . . 46 G H1' . 53444 1 65 . 1 . 1 12 12 G H8 H 1 7.555 0.00 . . . . . . . 46 G H8 . 53444 1 66 . 1 . 1 12 12 G C1' C 13 93.528 0.00 . . . . . . . 46 G C1' . 53444 1 67 . 1 . 1 12 12 G C8 C 13 136.673 0.00 . . . . . . . 46 G C8 . 53444 1 68 . 1 . 1 13 13 C H5 H 1 5.279 0.00 . . . . . . . 47 C H5 . 53444 1 69 . 1 . 1 13 13 C H6 H 1 7.794 0.00 . . . . . . . 47 C H6 . 53444 1 70 . 1 . 1 13 13 C C5 C 13 97.236 0.00 . . . . . . . 47 C C5 . 53444 1 71 . 1 . 1 13 13 C C6 C 13 141.742 0.00 . . . . . . . 47 C C6 . 53444 1 72 . 1 . 1 14 14 C H1' H 1 5.479 0.00 . . . . . . . 48 C H1' . 53444 1 73 . 1 . 1 14 14 C H5 H 1 5.481 0.00 . . . . . . . 48 C H5 . 53444 1 74 . 1 . 1 14 14 C H6 H 1 7.667 0.00 . . . . . . . 48 C H6 . 53444 1 75 . 1 . 1 14 14 C C1' C 13 94.691 0.00 . . . . . . . 48 C C1' . 53444 1 76 . 1 . 1 14 14 C C5 C 13 98.195 0.00 . . . . . . . 48 C C5 . 53444 1 77 . 1 . 1 14 14 C C6 C 13 141.399 0.00 . . . . . . . 48 C C6 . 53444 1 78 . 1 . 1 15 15 U H1' H 1 5.629 0.00 . . . . . . . 49 U H1' . 53444 1 79 . 1 . 1 15 15 U H2' H 1 3.788 0.00 . . . . . . . 49 U H2' . 53444 1 80 . 1 . 1 15 15 U H5 H 1 5.789 0.00 . . . . . . . 49 U H5 . 53444 1 81 . 1 . 1 15 15 U H6 H 1 7.786 0.00 . . . . . . . 49 U H6 . 53444 1 82 . 1 . 1 15 15 U C1' C 13 94.966 0.00 . . . . . . . 49 U C1' . 53444 1 83 . 1 . 1 15 15 U C5 C 13 105.523 0.00 . . . . . . . 49 U C5 . 53444 1 84 . 1 . 1 15 15 U C6 C 13 141.155 0.00 . . . . . . . 49 U C6 . 53444 1 85 . 1 . 1 16 16 U H1' H 1 6.115 0.00 . . . . . . . 50 U H1' . 53444 1 86 . 1 . 1 16 16 U H5 H 1 5.829 0.03 . . . . . . . 50 U H5 . 53444 1 87 . 1 . 1 16 16 U H6 H 1 8.013 0.03 . . . . . . . 50 U H6 . 53444 1 88 . 1 . 1 16 16 U C1' C 13 89.601 0.00 . . . . . . . 50 U C1' . 53444 1 89 . 1 . 1 16 16 U C5 C 13 105.941 0.00 . . . . . . . 50 U C5 . 53444 1 90 . 1 . 1 16 16 U C6 C 13 145.171 0.00 . . . . . . . 50 U C6 . 53444 1 91 . 1 . 1 17 17 C H1' H 1 5.949 0.01 . . . . . . . 51 C H1' . 53444 1 92 . 1 . 1 17 17 C H4' H 1 3.791 0.00 . . . . . . . 51 C H4' . 53444 1 93 . 1 . 1 17 17 C H5 H 1 6.100 0.03 . . . . . . . 51 C H5 . 53444 1 94 . 1 . 1 17 17 C H5' H 1 2.729 0.00 . . . . . . . 51 C H5' . 53444 1 95 . 1 . 1 17 17 C H5'' H 1 3.620 0.00 . . . . . . . 51 C H5'' . 53444 1 96 . 1 . 1 17 17 C H6 H 1 7.685 0.02 . . . . . . . 51 C H6 . 53444 1 97 . 1 . 1 17 17 C C1' C 13 89.503 0.00 . . . . . . . 51 C C1' . 53444 1 98 . 1 . 1 17 17 C C5 C 13 99.041 0.00 . . . . . . . 51 C C5 . 53444 1 99 . 1 . 1 17 17 C C6 C 13 143.299 0.00 . . . . . . . 51 C C6 . 53444 1 100 . 1 . 1 18 18 G H1' H 1 5.947 0.02 . . . . . . . 52 G H1' . 53444 1 101 . 1 . 1 18 18 G H2' H 1 4.876 0.00 . . . . . . . 52 G H2' . 53444 1 102 . 1 . 1 18 18 G H3' H 1 5.631 0.01 . . . . . . . 52 G H3' . 53444 1 103 . 1 . 1 18 18 G H8 H 1 7.867 0.01 . . . . . . . 52 G H8 . 53444 1 104 . 1 . 1 18 18 G C1' C 13 95.024 0.00 . . . . . . . 52 G C1' . 53444 1 105 . 1 . 1 18 18 G C8 C 13 143.542 0.00 . . . . . . . 52 G C8 . 53444 1 106 . 1 . 1 19 19 G H1' H 1 4.490 0.00 . . . . . . . 60 G H1' . 53444 1 107 . 1 . 1 19 19 G H8 H 1 8.312 0.00 . . . . . . . 60 G H8 . 53444 1 108 . 1 . 1 19 19 G C1' C 13 93.397 0.00 . . . . . . . 60 G C1' . 53444 1 109 . 1 . 1 19 19 G C8 C 13 139.347 0.00 . . . . . . . 60 G C8 . 53444 1 110 . 1 . 1 20 20 G H1' H 1 5.773 0.02 . . . . . . . 61 G H1' . 53444 1 111 . 1 . 1 20 20 G H5' H 1 4.017 0.00 . . . . . . . 61 G H5' . 53444 1 112 . 1 . 1 20 20 G H8 H 1 7.215 0.01 . . . . . . . 61 G H8 . 53444 1 113 . 1 . 1 20 20 G C1' C 13 93.827 0.00 . . . . . . . 61 G C1' . 53444 1 114 . 1 . 1 20 20 G C8 C 13 136.643 0.00 . . . . . . . 61 G C8 . 53444 1 115 . 1 . 1 21 21 C H1' H 1 5.834 0.00 . . . . . . . 62 C H1' . 53444 1 116 . 1 . 1 21 21 C H5 H 1 5.224 0.00 . . . . . . . 62 C H5 . 53444 1 117 . 1 . 1 21 21 C H6 H 1 7.499 0.01 . . . . . . . 62 C H6 . 53444 1 118 . 1 . 1 21 21 C C5 C 13 98.317 0.00 . . . . . . . 62 C C5 . 53444 1 119 . 1 . 1 21 21 C C6 C 13 141.792 0.00 . . . . . . . 62 C C6 . 53444 1 120 . 1 . 1 22 22 U H1' H 1 5.870 0.00 . . . . . . . 63 U H1' . 53444 1 121 . 1 . 1 22 22 U H5 H 1 5.840 0.00 . . . . . . . 63 U H5 . 53444 1 122 . 1 . 1 22 22 U H6 H 1 7.875 0.00 . . . . . . . 63 U H6 . 53444 1 123 . 1 . 1 22 22 U C1' C 13 92.012 0.00 . . . . . . . 63 U C1' . 53444 1 124 . 1 . 1 22 22 U C5 C 13 105.461 0.00 . . . . . . . 63 U C5 . 53444 1 125 . 1 . 1 22 22 U C6 C 13 144.211 0.00 . . . . . . . 63 U C6 . 53444 1 126 . 1 . 1 23 23 G H1' H 1 5.788 0.00 . . . . . . . 64 G H1' . 53444 1 127 . 1 . 1 23 23 G H8 H 1 7.814 0.00 . . . . . . . 64 G H8 . 53444 1 128 . 1 . 1 23 23 G C1' C 13 93.058 0.00 . . . . . . . 64 G C1' . 53444 1 129 . 1 . 1 23 23 G C8 C 13 138.274 0.00 . . . . . . . 64 G C8 . 53444 1 130 . 1 . 1 24 24 A H1' H 1 5.993 0.05 . . . . . . . 65 A H1' . 53444 1 131 . 1 . 1 24 24 A H2 H 1 7.816 0.00 . . . . . . . 65 A H2 . 53444 1 132 . 1 . 1 24 24 A H8 H 1 7.987 0.00 . . . . . . . 65 A H8 . 53444 1 133 . 1 . 1 24 24 A C1' C 13 92.485 0.00 . . . . . . . 65 A C1' . 53444 1 134 . 1 . 1 24 24 A C2 C 13 154.384 0.00 . . . . . . . 65 A C2 . 53444 1 135 . 1 . 1 24 24 A C8 C 13 140.837 0.00 . . . . . . . 65 A C8 . 53444 1 136 . 1 . 1 25 25 U H2' H 1 4.906 0.00 . . . . . . . 66 U H2' . 53444 1 137 . 1 . 1 25 25 U H5 H 1 5.020 0.01 . . . . . . . 66 U H5 . 53444 1 138 . 1 . 1 25 25 U H6 H 1 7.640 0.00 . . . . . . . 66 U H6 . 53444 1 139 . 1 . 1 25 25 U C5 C 13 103.155 0.00 . . . . . . . 66 U C5 . 53444 1 140 . 1 . 1 25 25 U C6 C 13 141.940 0.00 . . . . . . . 66 U C6 . 53444 1 141 . 1 . 1 26 26 C H5 H 1 5.537 0.00 . . . . . . . 67 C H5 . 53444 1 142 . 1 . 1 26 26 C H6 H 1 7.646 0.00 . . . . . . . 67 C H6 . 53444 1 143 . 1 . 1 26 26 C C5 C 13 98.673 0.00 . . . . . . . 67 C C5 . 53444 1 144 . 1 . 1 26 26 C C6 C 13 141.285 0.00 . . . . . . . 67 C C6 . 53444 1 145 . 1 . 1 27 27 U H1' H 1 5.641 0.00 . . . . . . . 68 U H1' . 53444 1 146 . 1 . 1 27 27 U H5 H 1 5.552 0.00 . . . . . . . 68 U H5 . 53444 1 147 . 1 . 1 27 27 U H6 H 1 7.835 0.00 . . . . . . . 68 U H6 . 53444 1 148 . 1 . 1 27 27 U C1' C 13 93.701 0.00 . . . . . . . 68 U C1' . 53444 1 149 . 1 . 1 27 27 U C5 C 13 104.641 0.00 . . . . . . . 68 U C5 . 53444 1 150 . 1 . 1 27 27 U C6 C 13 142.041 0.00 . . . . . . . 68 U C6 . 53444 1 151 . 1 . 1 28 28 G H1' H 1 5.761 0.00 . . . . . . . 69 G H1' . 53444 1 152 . 1 . 1 28 28 G H8 H 1 7.851 0.00 . . . . . . . 69 G H8 . 53444 1 153 . 1 . 1 28 28 G C1' C 13 92.867 0.00 . . . . . . . 69 G C1' . 53444 1 154 . 1 . 1 28 28 G C8 C 13 137.804 0.00 . . . . . . . 69 G C8 . 53444 1 155 . 1 . 1 29 29 G H1' H 1 5.729 0.00 . . . . . . . 70 G H1' . 53444 1 156 . 1 . 1 29 29 G H2' H 1 4.643 0.00 . . . . . . . 70 G H2' . 53444 1 157 . 1 . 1 29 29 G H8 H 1 7.358 0.00 . . . . . . . 70 G H8 . 53444 1 158 . 1 . 1 29 29 G C1' C 13 93.378 0.00 . . . . . . . 70 G C1' . 53444 1 159 . 1 . 1 29 29 G C8 C 13 136.701 0.00 . . . . . . . 70 G C8 . 53444 1 160 . 1 . 1 30 30 C H5 H 1 5.207 0.00 . . . . . . . 71 C H5 . 53444 1 161 . 1 . 1 30 30 C H6 H 1 7.643 0.00 . . . . . . . 71 C H6 . 53444 1 162 . 1 . 1 30 30 C C5 C 13 97.487 0.00 . . . . . . . 71 C C5 . 53444 1 163 . 1 . 1 30 30 C C6 C 13 141.440 0.00 . . . . . . . 71 C C6 . 53444 1 164 . 1 . 1 31 31 C H5 H 1 5.553 0.00 . . . . . . . 72 C H5 . 53444 1 165 . 1 . 1 31 31 C H6 H 1 7.684 0.00 . . . . . . . 72 C H6 . 53444 1 166 . 1 . 1 31 31 C C5 C 13 98.400 0.00 . . . . . . . 72 C C5 . 53444 1 167 . 1 . 1 31 31 C C6 C 13 142.130 0.00 . . . . . . . 72 C C6 . 53444 1 stop_ save_