#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01
_Spectral_peak_list.Entry_ID bmse001257
_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 1
_Spectral_peak_list.Experiment_name '1D 1H'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
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 'Full H' . . 16.03 ppm . . . . . . bmse001257 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001257 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001257 1
2 . . . bmse001257 1
3 . . . bmse001257 1
4 . . . bmse001257 1
5 . . . bmse001257 1
6 . . . bmse001257 1
7 . . . bmse001257 1
8 . . . bmse001257 1
9 . . . bmse001257 1
10 . . . bmse001257 1
11 . . . bmse001257 1
12 . . . bmse001257 1
13 . . . bmse001257 1
14 . . . bmse001257 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 1.32 . 'relative height' bmse001257 1
2 . 1.61 . 'relative height' bmse001257 1
3 . 1.42 . 'relative height' bmse001257 1
4 . 1.75 . 'relative height' bmse001257 1
5 . 2.94 . 'relative height' bmse001257 1
6 . 3.19 . 'relative height' bmse001257 1
7 . 2.66 . 'relative height' bmse001257 1
8 . 2.51 . 'relative height' bmse001257 1
9 . 5.52 . 'relative height' bmse001257 1
10 . 2.81 . 'relative height' bmse001257 1
11 . 3.15 . 'relative height' bmse001257 1
12 . 2.68 . 'relative height' bmse001257 1
13 . 2.91 . 'relative height' bmse001257 1
14 . 15.00 . 'relative height' bmse001257 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 7.5621 . . . . . . . . . . . bmse001257 1
2 . 1 7.5576 . . . . . . . . . . . bmse001257 1
3 . 1 7.5451 . . . . . . . . . . . bmse001257 1
4 . 1 7.5406 . . . . . . . . . . . bmse001257 1
5 . 1 7.4356 . . . . . . . . . . . bmse001257 1
6 . 1 7.4311 . . . . . . . . . . . bmse001257 1
7 . 1 7.0977 . . . . . . . . . . . bmse001257 1
8 . 1 7.0804 . . . . . . . . . . . bmse001257 1
9 . 1 6.7669 . . . . . . . . . . . bmse001257 1
10 . 1 6.4743 . . . . . . . . . . . bmse001257 1
11 . 1 6.4702 . . . . . . . . . . . bmse001257 1
12 . 1 6.2050 . . . . . . . . . . . bmse001257 1
13 . 1 6.2009 . . . . . . . . . . . bmse001257 1
14 . 1 3.8696 . . . . . . . . . . . bmse001257 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_13C_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01
_Spectral_peak_list.Entry_ID bmse001257
_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 '1D 13C'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
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 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001257 2
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001257 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001257 2
2 . . . bmse001257 2
3 . . . bmse001257 2
4 . . . bmse001257 2
5 . . . bmse001257 2
6 . . . bmse001257 2
7 . . . bmse001257 2
8 . . . bmse001257 2
9 . . . bmse001257 2
10 . . . bmse001257 2
11 . . . bmse001257 2
12 . . . bmse001257 2
13 . . . bmse001257 2
14 . . . bmse001257 2
15 . . . bmse001257 2
16 . . . bmse001257 2
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 0.44 . 'relative height' bmse001257 2
2 . 0.32 . 'relative height' bmse001257 2
3 . 0.41 . 'relative height' bmse001257 2
4 . 0.47 . 'relative height' bmse001257 2
5 . 0.45 . 'relative height' bmse001257 2
6 . 0.36 . 'relative height' bmse001257 2
7 . 0.29 . 'relative height' bmse001257 2
8 . 0.50 . 'relative height' bmse001257 2
9 . 0.46 . 'relative height' bmse001257 2
10 . 0.41 . 'relative height' bmse001257 2
11 . 0.56 . 'relative height' bmse001257 2
12 . 0.42 . 'relative height' bmse001257 2
13 . 0.50 . 'relative height' bmse001257 2
14 . 0.39 . 'relative height' bmse001257 2
15 . 0.52 . 'relative height' bmse001257 2
16 . 0.94 . 'relative height' bmse001257 2
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 181.7212 . . . . . . . . . . . bmse001257 2
2 . 1 164.2211 . . . . . . . . . . . bmse001257 2
3 . 1 163.5249 . . . . . . . . . . . bmse001257 2
4 . 1 161.4776 . . . . . . . . . . . bmse001257 2
5 . 1 157.3257 . . . . . . . . . . . bmse001257 2
6 . 1 151.1273 . . . . . . . . . . . bmse001257 2
7 . 1 146.7756 . . . . . . . . . . . bmse001257 2
8 . 1 122.9909 . . . . . . . . . . . bmse001257 2
9 . 1 118.7432 . . . . . . . . . . . bmse001257 2
10 . 1 112.9338 . . . . . . . . . . . bmse001257 2
11 . 1 112.1242 . . . . . . . . . . . bmse001257 2
12 . 1 103.7556 . . . . . . . . . . . bmse001257 2
13 . 1 103.5284 . . . . . . . . . . . bmse001257 2
14 . 1 98.8828 . . . . . . . . . . . bmse001257 2
15 . 1 93.9191 . . . . . . . . . . . bmse001257 2
16 . 1 55.7621 . . . . . . . . . . . bmse001257 2
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_ID
_Assigned_spectral_transition.Contribution_fractional_val
_Assigned_spectral_transition.Peak_ID
_Assigned_spectral_transition.Set_ID
_Assigned_spectral_transition.Magnetization_linkage_ID
_Assigned_spectral_transition.Assembly_atom_ID
_Assigned_spectral_transition.Val
_Assigned_spectral_transition.Assigned_chem_shift_list_ID
_Assigned_spectral_transition.Atom_chem_shift_ID
_Assigned_spectral_transition.Entity_assembly_ID
_Assigned_spectral_transition.Entity_ID
_Assigned_spectral_transition.Comp_index_ID
_Assigned_spectral_transition.Comp_ID
_Assigned_spectral_transition.Atom_ID
_Assigned_spectral_transition.Figure_of_merit
_Assigned_spectral_transition.Resonance_ID
_Assigned_spectral_transition.Details
_Assigned_spectral_transition.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 . . . . 12 181.7212 1 . 1 1 1 BMET001257 C12 . . . bmse001257 2
2 1 . . . . 9 164.2211 1 . 1 1 1 BMET001257 C9 . . . bmse001257 2
3 1 . . . . 14 163.5249 1 . 1 1 1 BMET001257 C14 . . . bmse001257 2
4 1 . . . . 15 161.4776 1 . 1 1 1 BMET001257 C15 . . . bmse001257 2
5 1 . . . . 11 157.3257 1 . 1 1 1 BMET001257 C11 . . . bmse001257 2
6 1 . . . . 13 151.1273 1 . 1 1 1 BMET001257 C13 . . . bmse001257 2
7 1 . . . . 10 146.7756 1 . 1 1 1 BMET001257 C10 . . . bmse001257 2
8 1 . . . . 8 122.9909 1 . 1 1 1 BMET001257 C8 . . . bmse001257 2
9 1 . . . . 3 118.7432 1 . 1 1 1 BMET001257 C3 . . . bmse001257 2
10 1 . . . . 4 112.9338 1 . 1 1 1 BMET001257 C4 . . . bmse001257 2
11 1 . . . . 2 112.1242 1 . 1 1 1 BMET001257 C2 . . . bmse001257 2
12 1 . . . . 7 103.7556 1 . 1 1 1 BMET001257 C7 . . . bmse001257 2
13 1 . . . . 16 103.5284 1 . 1 1 1 BMET001257 C16 . . . bmse001257 2
14 1 . . . . 6 98.8828 1 . 1 1 1 BMET001257 C6 . . . bmse001257 2
15 1 . . . . 5 93.9191 1 . 1 1 1 BMET001257 C5 . . . bmse001257 2
16 1 . . . . 1 55.7621 1 . 1 1 1 BMET001257 C1 . . . bmse001257 2
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01
_Spectral_peak_list.Entry_ID bmse001257
_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 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001257 3
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001257 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001257 3
2 . . . bmse001257 3
3 . . . bmse001257 3
4 . . . bmse001257 3
5 . . . bmse001257 3
6 . . . bmse001257 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 12.27 . 'relative height' bmse001257 3
2 . 11.19 . 'relative height' bmse001257 3
3 . 15.00 . 'relative height' bmse001257 3
4 . 13.08 . 'relative height' bmse001257 3
5 . 11.73 . 'relative height' bmse001257 3
6 . 13.99 . 'relative height' bmse001257 3
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 118.4982 . . . . . . . . . . . bmse001257 3
2 . 1 112.6878 . . . . . . . . . . . bmse001257 3
3 . 1 111.8781 . . . . . . . . . . . bmse001257 3
4 . 1 103.2839 . . . . . . . . . . . bmse001257 3
5 . 1 98.6373 . . . . . . . . . . . bmse001257 3
6 . 1 93.6735 . . . . . . . . . . . bmse001257 3
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01
_Spectral_peak_list.Entry_ID bmse001257
_Spectral_peak_list.ID 4
_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 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001257 4
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001257 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001257 4
2 . . . bmse001257 4
3 . . . bmse001257 4
4 . . . bmse001257 4
5 . . . bmse001257 4
6 . . . bmse001257 4
7 . . . bmse001257 4
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 3.42 . 'relative height' bmse001257 4
2 . 2.96 . 'relative height' bmse001257 4
3 . 4.68 . 'relative height' bmse001257 4
4 . 3.95 . 'relative height' bmse001257 4
5 . 3.24 . 'relative height' bmse001257 4
6 . 4.46 . 'relative height' bmse001257 4
7 . 15.00 . 'relative height' bmse001257 4
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 118.4954 . . . . . . . . . . . bmse001257 4
2 . 1 112.6853 . . . . . . . . . . . bmse001257 4
3 . 1 111.8755 . . . . . . . . . . . bmse001257 4
4 . 1 103.2821 . . . . . . . . . . . bmse001257 4
5 . 1 98.6355 . . . . . . . . . . . bmse001257 4
6 . 1 93.6716 . . . . . . . . . . . bmse001257 4
7 . 1 55.5155 . . . . . . . . . . . bmse001257 4
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_2D_1H-13C_HSQC_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01
_Spectral_peak_list.Entry_ID bmse001257
_Spectral_peak_list.ID 5
_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 6
_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 $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
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 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001257 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001257 5
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Method_ID
_Spectral_peak_software.Method_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
3 $software_topspin . . bmse001257 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Peak_ID
_Spectral_transition.Figure_of_merit
_Spectral_transition.Details
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 . . . bmse001257 5
2 . . . bmse001257 5
3 . . . bmse001257 5
4 . . . bmse001257 5
5 . . . bmse001257 5
6 . . . bmse001257 5
7 . . . bmse001257 5
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 148192.77 . 'relative height' bmse001257 5
2 . 147467.99 . 'relative height' bmse001257 5
3 . 173418.73 . 'relative height' bmse001257 5
4 . 59013.35 . 'relative height' bmse001257 5
5 . 158861.18 . 'relative height' bmse001257 5
6 . 189982.41 . 'relative height' bmse001257 5
7 . 723951.65 . 'relative height' bmse001257 5
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 118.4027 . . . . . . . . . . . bmse001257 5
1 . 2 7.5538 . . . . . . . . . . . bmse001257 5
2 . 1 112.5342 . . . . . . . . . . . bmse001257 5
2 . 2 7.4406 . . . . . . . . . . . bmse001257 5
3 . 1 111.8278 . . . . . . . . . . . bmse001257 5
3 . 2 7.0959 . . . . . . . . . . . bmse001257 5
4 . 1 103.2424 . . . . . . . . . . . bmse001257 5
4 . 2 6.7807 . . . . . . . . . . . bmse001257 5
5 . 1 98.5693 . . . . . . . . . . . bmse001257 5
5 . 2 6.2194 . . . . . . . . . . . bmse001257 5
6 . 1 93.6246 . . . . . . . . . . . bmse001257 5
6 . 2 6.4803 . . . . . . . . . . . bmse001257 5
7 . 1 55.4181 . . . . . . . . . . . bmse001257 5
7 . 2 3.8723 . . . . . . . . . . . bmse001257 5
stop_
save_