#########################
# 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 bmse001336
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_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.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS
_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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 1
2 . . . bmse001336 1
3 . . . bmse001336 1
4 . . . bmse001336 1
5 . . . bmse001336 1
6 . . . bmse001336 1
7 . . . bmse001336 1
8 . . . bmse001336 1
9 . . . bmse001336 1
10 . . . bmse001336 1
11 . . . bmse001336 1
12 . . . bmse001336 1
13 . . . bmse001336 1
14 . . . bmse001336 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 . 0.8876391 . 'relative height' bmse001336 1
2 . 0.2611051 . 'relative height' bmse001336 1
3 . 0.2930778 . 'relative height' bmse001336 1
4 . 0.9192319 . 'relative height' bmse001336 1
5 . 0.901506 . 'relative height' bmse001336 1
6 . 0.2561247 . 'relative height' bmse001336 1
7 . 0.2663588 . 'relative height' bmse001336 1
8 . 0.8327321 . 'relative height' bmse001336 1
9 . 1.492333 . 'relative height' bmse001336 1
10 . 4.399067 . 'relative height' bmse001336 1
11 . 4.052902 . 'relative height' bmse001336 1
12 . 3.890412 . 'relative height' bmse001336 1
13 . 4.153562 . 'relative height' bmse001336 1
14 . 3.88381 . 'relative height' bmse001336 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 8.012911 . . . . . . . . . . . bmse001336 1
2 . 1 8.008719 . . . . . . . . . . . bmse001336 1
3 . 1 7.999147 . . . . . . . . . . . bmse001336 1
4 . 1 7.994944 . . . . . . . . . . . bmse001336 1
5 . 1 7.15079 . . . . . . . . . . . bmse001336 1
6 . 1 7.146626 . . . . . . . . . . . bmse001336 1
7 . 1 7.136903 . . . . . . . . . . . bmse001336 1
8 . 1 7.1328 . . . . . . . . . . . bmse001336 1
9 . 1 6.774813 . . . . . . . . . . . bmse001336 1
10 . 1 4.029773 . . . . . . . . . . . bmse001336 1
11 . 1 3.969444 . . . . . . . . . . . bmse001336 1
12 . 1 3.859372 . . . . . . . . . . . bmse001336 1
13 . 1 3.845093 . . . . . . . . . . . bmse001336 1
14 . 1 3.785607 . . . . . . . . . . . bmse001336 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 bmse001336
_Spectral_peak_list.ID 2
_Spectral_peak_list.Name .
_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.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS
_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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 2
2 . . . bmse001336 2
3 . . . bmse001336 2
4 . . . bmse001336 2
5 . . . bmse001336 2
6 . . . bmse001336 2
7 . . . bmse001336 2
8 . . . bmse001336 2
9 . . . bmse001336 2
10 . . . bmse001336 2
11 . . . bmse001336 2
12 . . . bmse001336 2
13 . . . bmse001336 2
14 . . . bmse001336 2
15 . . . bmse001336 2
16 . . . bmse001336 2
17 . . . bmse001336 2
18 . . . bmse001336 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 . 0.5030369 . 'relative height' bmse001336 2
2 . 0.5435287 . 'relative height' bmse001336 2
3 . 0.501402 . 'relative height' bmse001336 2
4 . 0.473574 . 'relative height' bmse001336 2
5 . 0.4112415 . 'relative height' bmse001336 2
6 . 0.3787335 . 'relative height' bmse001336 2
7 . 0.4109024 . 'relative height' bmse001336 2
8 . 0.4633971 . 'relative height' bmse001336 2
9 . 1.443935 . 'relative height' bmse001336 2
10 . 0.4964797 . 'relative height' bmse001336 2
11 . 1.465468 . 'relative height' bmse001336 2
12 . 0.4526047 . 'relative height' bmse001336 2
13 . 0.7323308 . 'relative height' bmse001336 2
14 . 1.054011 . 'relative height' bmse001336 2
15 . 1.041882 . 'relative height' bmse001336 2
16 . 1.040334 . 'relative height' bmse001336 2
17 . 1.078418 . 'relative height' bmse001336 2
18 . 1.031712 . 'relative height' bmse001336 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 . 1 175.797867 . . . . . . . . . . . bmse001336 2
2 . 1 162.012177 . . . . . . . . . . . bmse001336 2
3 . 1 160.371597 . . . . . . . . . . . bmse001336 2
4 . 1 150.970795 . . . . . . . . . . . bmse001336 2
5 . 1 147.538605 . . . . . . . . . . . bmse001336 2
6 . 1 147.166595 . . . . . . . . . . . bmse001336 2
7 . 1 143.578094 . . . . . . . . . . . bmse001336 2
8 . 1 137.753433 . . . . . . . . . . . bmse001336 2
9 . 1 127.789917 . . . . . . . . . . . bmse001336 2
10 . 1 123.064369 . . . . . . . . . . . bmse001336 2
11 . 1 114.68718 . . . . . . . . . . . bmse001336 2
12 . 1 114.321548 . . . . . . . . . . . bmse001336 2
13 . 1 106.073547 . . . . . . . . . . . bmse001336 2
14 . 1 61.935581 . . . . . . . . . . . bmse001336 2
15 . 1 61.883816 . . . . . . . . . . . bmse001336 2
16 . 1 61.554218 . . . . . . . . . . . bmse001336 2
17 . 1 61.427391 . . . . . . . . . . . bmse001336 2
18 . 1 55.535404 . . . . . . . . . . . bmse001336 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 . . . . 13 175.797867 1 . 1 1 1 BMET001336 C13 . . . bmse001336 2
2 1 . . . . 12 162.012177 1 . 1 1 1 BMET001336 C12 . . . bmse001336 2
3 1 . . . . 14 160.371597 1 . 1 1 1 BMET001336 C14 . . . bmse001336 2
6 1 . . . . 17 147.166595 1 . 1 1 1 BMET001336 C17 . . . bmse001336 2
9 1 . . . . 6 127.789917 1 . 1 1 1 BMET001336 C6 . . . bmse001336 2
10 1 . . . . 11 123.064369 1 . 1 1 1 BMET001336 C11 . . . bmse001336 2
11 1 . . . . 8 114.68718 1 . 1 1 1 BMET001336 C8 . . . bmse001336 2
12 1 . . . . 15 114.321548 1 . 1 1 1 BMET001336 C15 . . . bmse001336 2
13 1 . . . . 10 106.073547 1 . 1 1 1 BMET001336 C10 . . . bmse001336 2
18 1 . . . . 1 55.535404 1 . 1 1 1 BMET001336 C1 . . . bmse001336 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 bmse001336
_Spectral_peak_list.ID 3
_Spectral_peak_list.Name .
_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.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS
_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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 3
2 . . . bmse001336 3
3 . . . bmse001336 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 . 15.0 . 'relative height' bmse001336 3
2 . 14.96648 . 'relative height' bmse001336 3
3 . 7.316499 . 'relative height' bmse001336 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 . 1 127.530205 . . . . . . . . . . . bmse001336 3
2 . 1 114.428223 . . . . . . . . . . . bmse001336 3
3 . 1 105.813698 . . . . . . . . . . . bmse001336 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 bmse001336
_Spectral_peak_list.ID 4
_Spectral_peak_list.Name .
_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.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS
_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 . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 4
2 . . . bmse001336 4
3 . . . bmse001336 4
4 . . . bmse001336 4
5 . . . bmse001336 4
6 . . . bmse001336 4
7 . . . bmse001336 4
8 . . . bmse001336 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 . 7.98762 . 'relative height' bmse001336 4
2 . 8.11726 . 'relative height' bmse001336 4
3 . 4.143063 . 'relative height' bmse001336 4
4 . 10.58738 . 'relative height' bmse001336 4
5 . 10.28824 . 'relative height' bmse001336 4
6 . 12.41203 . 'relative height' bmse001336 4
7 . 6.080977 . 'relative height' bmse001336 4
8 . 15.0 . 'relative height' bmse001336 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 . 1 127.524567 . . . . . . . . . . . bmse001336 4
2 . 1 114.421844 . . . . . . . . . . . bmse001336 4
3 . 1 105.80687 . . . . . . . . . . . bmse001336 4
4 . 1 61.671932 . . . . . . . . . . . bmse001336 4
5 . 1 61.62112 . . . . . . . . . . . bmse001336 4
6 . 1 61.289143 . . . . . . . . . . . bmse001336 4
7 . 1 61.16114 . . . . . . . . . . . bmse001336 4
8 . 1 55.269714 . . . . . . . . . . . bmse001336 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 bmse001336
_Spectral_peak_list.ID 5
_Spectral_peak_list.Name .
_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.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS
_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' . . 165.00 ppm . . . . . . bmse001336 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001336 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 . . bmse001336 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 . . . bmse001336 5
2 . . . bmse001336 5
3 . . . bmse001336 5
4 . . . bmse001336 5
5 . . . bmse001336 5
6 . . . bmse001336 5
7 . . . bmse001336 5
8 . . . bmse001336 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 . 637545.94140625 . 'relative height' bmse001336 5
2 . 498837.1953125 . 'relative height' bmse001336 5
3 . 297771.01953125 . 'relative height' bmse001336 5
4 . 1334212.05859375 . 'relative height' bmse001336 5
5 . 1011873.2890625 . 'relative height' bmse001336 5
6 . 908964.85546875 . 'relative height' bmse001336 5
7 . 837285.25 . 'relative height' bmse001336 5
8 . 929255.98046875 . 'relative height' bmse001336 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 . 1 127.43448375413256 . . . . . . . . . . . bmse001336 5
1 . 2 7.992978144027295 . . . . . . . . . . . bmse001336 5
2 . 1 114.4517217942045 . . . . . . . . . . . bmse001336 5
2 . 2 7.1382188486251925 . . . . . . . . . . . bmse001336 5
3 . 1 105.8364327516716 . . . . . . . . . . . bmse001336 5
3 . 2 6.7695631219823005 . . . . . . . . . . . bmse001336 5
4 . 1 61.591574155787754 . . . . . . . . . . . bmse001336 5
4 . 2 3.9595860615126153 . . . . . . . . . . . bmse001336 5
5 . 1 61.591574155787754 . . . . . . . . . . . bmse001336 5
5 . 2 3.7777451402031956 . . . . . . . . . . . bmse001336 5
6 . 1 61.24316173127355 . . . . . . . . . . . bmse001336 5
6 . 2 4.020957372454545 . . . . . . . . . . . bmse001336 5
7 . 1 61.28187422288624 . . . . . . . . . . . bmse001336 5
7 . 2 3.845935485694228 . . . . . . . . . . . bmse001336 5
8 . 1 55.32015051453218 . . . . . . . . . . . bmse001336 5
8 . 2 3.855027531759699 . . . . . . . . . . . bmse001336 5
stop_
save_