######################### # 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 30343 _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 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY 80' _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 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 8.740 3.699 1 T 1.359e+06 0.00e+00 a 0 H.1 HA2.1 2 8.738 4.133 1 T 1.303e+06 0.00e+00 a 0 H.1 HA3.1 3 8.706 4.294 1 T 7.844e+05 0.00e+00 a 0 H.6 HA.6 4 8.706 2.823 1 T 7.644e+05 0.00e+00 a 0 H.6 HB3.6 5 8.706 2.492 1 T 7.853e+05 0.00e+00 a 0 H.6 HB2.6 6 7.344 4.647 1 T 9.257e+05 0.00e+00 a 0 H.5 HA.5 7 7.344 2.932 1 T 1.350e+06 0.00e+00 a 0 H.5 HB2.5 8 7.344 3.081 1 T 1.389e+06 0.00e+00 a 0 H.5 HB3.5 9 7.782 4.232 1 T 9.017e+05 0.00e+00 a 0 H.4 HA.4 10 8.264 4.879 1 T 1.749e+06 0.00e+00 a 0 H.2 HA.2 11 8.265 3.767 1 T 9.122e+05 0.00e+00 a 0 H.2 HB2.2 12 8.265 4.121 1 T 8.876e+05 0.00e+00 a 0 H.2 HB3.2 13 7.782 1.420 1 T 1.182e+06 0.00e+00 a 0 H.4 HB2.4 14 7.782 1.314 1 T 7.311e+05 0.00e+00 a 0 H.4 HG.4 15 7.782 0.791 1 T 3.252e+05 0.00e+00 a 0 H.4 QD2.4 16 7.782 0.729 1 T 3.011e+05 0.00e+00 a 0 H.4 QD1.4 17 3.787 4.200 1 T 3.494e+05 0.00e+00 a 0 HD2.3 HA.3 18 3.790 3.604 1 T 1.357e+06 0.00e+00 a 0 HD2.3 - 19 3.790 2.324 1 T 3.955e+05 0.00e+00 a 0 HD2.3 - 20 3.788 2.036 1 T 6.175e+05 0.00e+00 a 0 HD2.3 HG3.3 21 3.790 1.878 1 T 3.439e+05 0.00e+00 a 0 HD2.3 HG2.3 22 3.788 1.695 1 T 4.416e+05 0.00e+00 a 0 HD2.3 HB2.3 23 3.605 4.199 1 T 2.201e+05 0.00e+00 a 0 HD3.3 HA.3 24 2.323 4.200 1 T 1.526e+05 0.00e+00 a 0 HB3.3 HA.3 25 2.035 4.198 1 T 3.053e+05 0.00e+00 a 0 HG3.3 HA.3 26 1.878 4.200 1 T 2.199e+05 0.00e+00 a 0 HG2.3 HA.3 27 1.699 4.200 1 T 1.874e+05 0.00e+00 a 0 HB2.3 HA.3 28 3.609 2.324 1 T 4.003e+05 0.00e+00 a 0 HD3.3 HB3.3 29 3.609 2.036 1 T 4.100e+05 0.00e+00 a 0 HD3.3 HG3.3 30 3.609 1.878 1 T 5.207e+05 0.00e+00 a 0 HD3.3 HG2.3 31 3.608 1.695 1 T 3.930e+05 0.00e+00 a 0 HD3.3 HB2.3 32 2.324 3.608 1 T 4.728e+05 0.00e+00 a 0 HB3.3 HD3.3 33 2.323 3.790 1 T 3.073e+05 0.00e+00 a 0 HB3.3 - 34 2.034 3.789 1 T 7.035e+05 0.00e+00 a 0 HG3.3 - 35 2.035 3.609 1 T 3.565e+05 0.00e+00 a 0 HG3.3 HD3.3 36 1.878 3.609 1 T 2.549e+05 0.00e+00 a 0 HG2.3 HD3.3 37 1.878 3.787 1 T 2.849e+05 0.00e+00 a 0 HG2.3 - 38 1.695 3.609 1 T 3.577e+05 0.00e+00 a 0 HB2.3 HD3.3 39 1.695 3.787 1 T 2.605e+05 0.00e+00 a 0 HB2.3 - 40 2.036 2.322 1 T 4.426e+05 0.00e+00 a 0 HG3.3 HB3.3 41 1.878 2.322 1 T 5.220e+05 0.00e+00 a 0 HG2.3 HB3.3 42 1.695 2.323 1 T 8.815e+05 0.00e+00 a 0 HB2.3 HB3.3 43 1.876 1.694 1 T 4.501e+05 0.00e+00 a 0 HG2.3 HB2.3 44 2.036 1.694 1 T 4.145e+05 0.00e+00 a 0 HG3.3 HB2.3 45 2.036 1.877 1 T 7.537e+05 0.00e+00 a 0 HG3.3 HG2.3 46 2.324 1.694 1 T 1.066e+06 0.00e+00 a 0 HB3.3 HB2.3 47 2.325 1.879 1 T 4.576e+05 0.00e+00 a 0 HB3.3 HG2.3 48 2.325 2.037 1 T 5.157e+05 0.00e+00 a 0 HB3.3 HG3.3 49 7.266 7.135 1 T 3.936e+06 0.00e+00 a 0 QE.5 QD.5 50 7.227 7.266 1 T 3.930e+06 0.00e+00 a 0 HZ.5 QE.5 51 7.135 7.135 1 T 5.991e+06 0.00e+00 a 0 QD.5 QD.5 52 7.226 7.227 1 T 3.301e+06 0.00e+00 a 0 HZ.5 HZ.5 53 7.266 7.266 1 T 6.646e+06 0.00e+00 a 0 QE.5 QE.5 54 7.135 1.304 1 T -6.905e+03 0.00e+00 a 0 - - 55 7.135 1.404 1 T -5.022e+02 0.00e+00 a 0 - - ; 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 . . 12 . . . . . . . 30343 1 2 . . H 1 H . . 12 . . . . . . . 30343 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30343 _Spectral_peak_list.ID 2 _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 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 8.739 4.295 1 T -8.043e+05 0.00e+00 a 0 H.1 HA.6 2 8.705 4.647 1 T -1.117e+06 0.00e+00 a 0 H.6 HA.5 3 7.782 3.609 1 T -2.049e+05 0.00e+00 a 0 H.4 HD3.3 4 7.135 2.932 1 T -9.155e+05 0.00e+00 a 0 QD.5 HB2.5 5 7.135 3.081 1 T -1.114e+06 0.00e+00 a 0 QD.5 HB3.5 6 7.135 4.648 1 T -6.615e+05 0.00e+00 a 0 QD.5 HA.5 7 8.738 3.702 1 T -7.290e+05 0.00e+00 a 0 H.1 HA2.1 8 8.705 4.295 1 T -9.930e+05 0.00e+00 a 0 H.6 HA.6 9 8.262 4.123 1 T -2.057e+05 0.00e+00 a 0 H.2 HB3.2 10 8.743 4.136 1 T -2.302e+05 0.00e+00 a 0 H.1 HA3.1 11 8.264 3.765 1 T -2.698e+05 0.00e+00 a 0 H.2 HB2.2 12 8.740 2.822 1 T -3.127e+05 0.00e+00 a 0 H.1 HB3.6 13 8.705 2.823 1 T -1.696e+05 0.00e+00 a 0 H.6 HB3.6 14 8.705 2.937 1 T -3.020e+05 0.00e+00 a 0 H.6 HB2.5 15 8.705 3.079 1 T -4.481e+05 0.00e+00 a 0 H.6 HB3.5 16 8.264 4.873 1 T -2.559e+05 0.00e+00 a 0 H.2 HA.2 17 7.342 4.646 1 T -2.540e+05 0.00e+00 a 0 H.5 HA.5 18 7.781 7.342 1 T -4.959e+05 0.00e+00 a 0 H.4 H.5 20 7.781 4.230 1 T -4.521e+05 0.00e+00 a 0 H.4 HA.4 21 7.342 2.932 1 T -1.840e+05 0.00e+00 a 0 H.5 HB2.5 22 7.781 1.690 1 T -1.842e+05 0.00e+00 a 0 H.4 HB2.3 23 7.781 1.411 1 T -4.949e+05 0.00e+00 a 0 H.4 HB2.4 24 7.781 1.345 1 T -1.271e+05 0.00e+00 a 0 H.4 HG.4 25 7.342 1.422 1 T -1.765e+05 0.00e+00 a 0 H.5 HB2.4 27 8.739 8.264 1 T -4.250e+05 0.00e+00 a 0 H.1 H.2 28 8.705 8.314 1 T 1.113e+05 0.00e+00 a 0 - - 30 8.705 2.493 1 T -3.982e+05 0.00e+00 a 0 H.6 HB2.6 31 8.739 2.493 1 T -1.045e+05 0.00e+00 a 0 H.1 HB2.6 32 4.296 2.497 1 T -2.280e+05 0.00e+00 a 0 HA.6 HB2.6 33 4.230 1.417 1 T -1.963e+05 0.00e+00 a 0 HA.4 HB2.4 34 4.230 1.306 1 T -1.187e+05 0.00e+00 a 0 - - 35 4.230 0.724 1 T -1.759e+05 0.00e+00 a 0 HA.4 QD1.4 37 7.779 4.200 1 T -4.037e+05 0.00e+00 a 0 H.4 HA.3 38 4.200 2.321 1 T -3.742e+05 0.00e+00 a 0 HA.3 HB3.3 39 4.200 1.700 1 T -1.730e+05 0.00e+00 a 0 HA.3 HB2.3 40 2.326 2.037 1 T -2.018e+05 0.00e+00 a 0 HB3.3 HG3.3 41 2.326 1.878 1 T -7.122e+05 0.00e+00 a 0 HB3.3 HG2.3 42 2.325 1.695 1 T -3.672e+06 0.00e+00 a 0 HB3.3 HB2.3 43 3.601 2.037 1 T -4.932e+05 0.00e+00 a 0 HD3.3 HG3.3 44 3.794 2.037 1 T -2.283e+05 0.00e+00 a 0 HD2.3 HG3.3 45 3.795 1.878 1 T -4.502e+05 0.00e+00 a 0 HD2.3 HG2.3 46 3.599 1.878 1 T -1.519e+05 0.00e+00 a 0 HD3.3 HG2.3 47 3.599 1.695 1 T -2.410e+05 0.00e+00 a 0 HD3.3 HB2.3 49 7.266 4.706 1 T -1.802e+05 0.00e+00 a 0 - - 50 7.226 4.707 1 T -1.111e+05 0.00e+00 a 0 - - 51 7.135 1.304 1 T -1.915e+05 0.00e+00 a 0 - - 52 7.135 1.411 1 T -2.015e+05 0.00e+00 a 0 QD.5 HB2.4 53 7.136 2.491 1 T -1.861e+05 0.00e+00 a 0 QD.5 HB2.6 54 8.706 8.628 1 T 3.961e+05 0.00e+00 a 0 - - 55 2.037 1.695 1 T -3.106e+05 0.00e+00 a 0 HG3.3 HB2.3 56 2.038 1.878 1 T -1.451e+05 0.00e+00 a 0 HG3.3 HG2.3 57 1.883 1.695 1 T 1.317e+06 0.00e+00 a 0 HG2.3 HB2.3 ; 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 . . 12 . . . . . . . 30343 2 2 . . H 1 H . . 12 . . . . . . . 30343 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30343 _Spectral_peak_list.ID 3 _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 1 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _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 # INAME 1 H # INAME 2 C # CYANAFORMAT HC 1 4.236 55.628 1 T 1.136e+06 0.00e+00 a 0 HA.4 CA.4 2 4.292 54.965 1 T 1.088e+06 0.00e+00 a 0 HA.6 CA.6 3 3.700 45.463 1 T 5.335e+05 0.00e+00 a 0 HA2.1 CA.1 4 4.130 45.437 1 T 4.770e+05 0.00e+00 a 0 HA3.1 CA.1 5 4.647 56.761 1 T 3.506e+05 0.00e+00 a 0 HA.5 CA.5 6 4.878 56.672 1 T 5.572e+05 0.00e+00 a 0 HA.2 CA.2 7 3.797 50.401 1 T 8.240e+05 0.00e+00 a 0 - - 8 4.196 65.567 1 T 1.189e+06 0.00e+00 a 0 HA.3 CA.3 9 3.081 39.831 1 T 6.898e+05 0.00e+00 a 0 HB3.5 CB.5 10 2.930 39.831 1 T 6.210e+05 0.00e+00 a 0 HB2.5 CB.5 11 2.824 37.729 1 T 5.523e+05 0.00e+00 a 0 HB3.6 CB.6 12 1.697 32.006 1 T 5.102e+05 0.00e+00 a 0 HB2.3 CB.3 13 2.322 32.006 1 T 7.583e+05 0.00e+00 a 0 HB3.3 CB.3 14 4.121 64.182 1 T 8.508e+05 0.00e+00 a 0 HB3.2 CB.2 15 2.492 37.698 1 T 6.077e+05 0.00e+00 a 0 HB2.6 CB.6 16 1.313 43.071 1 T 6.992e+05 0.00e+00 a 0 HG.4 - 17 1.419 43.097 1 T 7.007e+05 0.00e+00 a 0 HB2.4 CB.4 18 1.315 26.691 1 T 1.892e+05 0.00e+00 a 0 HG.4 CG.4 19 2.036 28.186 1 T 8.544e+05 0.00e+00 a 0 HG3.3 CG.3 20 1.879 28.223 1 T 4.878e+05 0.00e+00 a 0 HG2.3 CG.3 21 3.597 50.410 1 T 8.573e+05 0.00e+00 a 0 - CD.3 22 0.790 22.782 1 T 2.355e+05 0.00e+00 a 0 QD2.4 CD2.4 23 0.729 22.918 1 T 3.064e+06 0.00e+00 a 0 QD1.4 CD1.4 ; 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 . . 12 . . . . . . . 30343 3 2 . . C 13 C . . 160 . . . . . . . 30343 3 stop_ save_