######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30476 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # FORMAT xeasy2D # INAME 1 H1 # INAME 2 H2 # SPECTRUM NOESY H1 H2 2 1.960 7.841 0 U 9.632e+001 0.00e+000 - 0 46 11 0 # HB3 P3/H V4 4 1.960 4.863 0 U 1.360e+001 0.00e+000 - 0 46 1 0 # HB3 P3/HA Y2 13 0.817 4.047 0 U 4.552e+002 0.00e+000 - 0 24 5 0 # HG2 V4/HA P1 14 0.820 3.111 0 U 1.117e+002 0.00e+000 - 0 24 39 0 # HG2 V4/HD3 P1 16 7.843 1.956 0 U 3.036e+002 0.00e+000 - 0 11 46 0 # H V4/HB3 P3 20 7.841 4.046 0 U 5.171e+002 0.00e+000 - 0 11 5 0 # H V4/HA P1 21 7.841 3.103 0 U 2.280e+000 0.00e+000 - 0 11 39 0 # H V4/HD3 P1 22 7.841 7.988 0 U 8.861e+003 0.00e+000 - 0 11 10 0 # H V4/H Y2 23 7.842 4.241 0 U 1.086e+003 0.00e+000 - 0 11 7 0 # H V4/HA P3 29 6.950 3.558 0 U 8.228e+002 0.00e+000 - 0 27 36 0 # HD Y2/HD2 P3 34 3.205 4.863 0 U 4.340e+001 0.00e+000 - 0 37 1 0 # HD3 P3/HA Y2 43 4.409 4.047 0 U 1.889e+004 0.00e+000 - 0 3 5 0 # HA V4/HA P1 44 4.406 7.986 0 U 3.418e+002 0.00e+000 - 0 3 10 0 # HA V4/H Y2 53 4.863 1.948 0 U 2.204e+002 0.00e+000 - 0 1 46 0 # HA Y2/HB3 P3 55 4.863 3.205 0 U 2.572e+001 0.00e+000 - 0 1 37 0 # HA Y2/HD3 P3 59 4.863 4.239 0 U 1.419e+004 0.00e+000 - 0 1 7 0 # HA Y2/HA P3 62 4.047 0.809 0 U 2.592e+002 0.00e+000 - 0 5 24 0 # HA P1/HG2 V4 63 4.047 7.835 0 U 8.824e+002 0.00e+000 - 0 5 11 0 # HA P1/H V4 64 4.051 4.407 0 U 1.776e+004 0.00e+000 - 0 5 3 0 # HA P1/HA V4 69 4.049 7.989 0 U 1.041e+003 0.00e+000 - 0 5 10 0 # HA P1/H Y2 71 4.047 0.796 0 U 2.324e+002 0.00e+000 - 0 5 75 0 # HA P1/HG1 V4 81 3.103 0.817 0 U 1.822e+002 0.00e+000 - 0 39 24 0 # HD3 P1/HG2 V4 82 3.103 7.841 0 U 3.066e+002 0.00e+000 - 0 39 11 0 # HD3 P1/H V4 87 3.103 7.988 0 U 1.433e+003 0.00e+000 - 0 39 10 0 # HD3 P1/H Y2 97 7.988 7.841 0 U 7.817e+003 0.00e+000 - 0 10 11 0 # H Y2/H V4 99 7.988 4.407 0 U 5.572e+001 0.00e+000 - 0 10 3 0 # H Y2/HA V4 101 7.987 4.044 0 U 1.285e+003 0.00e+000 - 0 10 5 0 # H Y2/HA P1 102 7.988 3.103 0 U 1.994e+003 0.00e+000 - 0 10 39 0 # H Y2/HD3 P1 105 7.987 1.652 0 U 3.902e+002 0.00e+000 - 0 10 47 0 # H Y2/HB3 P1 106 7.988 1.522 0 U 1.004e+001 0.00e+000 - 0 10 40 0 # H Y2/HG3 P3 107 7.987 4.243 0 U 6.649e+002 0.00e+000 - 0 10 7 0 # H Y2/HA P3 111 3.544 6.963 0 U 1.788e+001 0.00e+000 - 0 36 27 0 # HD2 P3/HD Y2 151 4.240 4.863 0 U 1.493e+004 0.00e+000 - 0 7 1 0 # HA P3/HA Y2 161 0.787 4.047 0 U 1.670e+003 0.00e+000 - 0 75 5 0 # HG1 V4/HA P1 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 2 . 12 ppm . . . 4.701 . . 30476 1 2 . . H 1 H 1 . 12 ppm . . . 4.701 . . 30476 1 stop_ save_