#########################
# 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 bmse001238
_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 . . . . . . bmse001238 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 . . bmse001238 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 . . . bmse001238 1
2 . . . bmse001238 1
3 . . . bmse001238 1
4 . . . bmse001238 1
5 . . . bmse001238 1
6 . . . bmse001238 1
7 . . . bmse001238 1
8 . . . bmse001238 1
9 . . . bmse001238 1
10 . . . bmse001238 1
11 . . . bmse001238 1
12 . . . bmse001238 1
13 . . . bmse001238 1
14 . . . bmse001238 1
15 . . . bmse001238 1
16 . . . bmse001238 1
17 . . . bmse001238 1
18 . . . bmse001238 1
19 . . . bmse001238 1
20 . . . bmse001238 1
21 . . . bmse001238 1
22 . . . bmse001238 1
23 . . . bmse001238 1
24 . . . bmse001238 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 . 1.80 . 'relative height' bmse001238 1
2 . 1.89 . 'relative height' bmse001238 1
3 . 2.62 . 'relative height' bmse001238 1
4 . 2.51 . 'relative height' bmse001238 1
5 . 1.75 . 'relative height' bmse001238 1
6 . 2.32 . 'relative height' bmse001238 1
7 . 1.67 . 'relative height' bmse001238 1
8 . 2.28 . 'relative height' bmse001238 1
9 . 0.88 . 'relative height' bmse001238 1
10 . 1.69 . 'relative height' bmse001238 1
11 . 2.40 . 'relative height' bmse001238 1
12 . 1.61 . 'relative height' bmse001238 1
13 . 0.79 . 'relative height' bmse001238 1
14 . 1.13 . 'relative height' bmse001238 1
15 . 1.36 . 'relative height' bmse001238 1
16 . 1.18 . 'relative height' bmse001238 1
17 . 0.99 . 'relative height' bmse001238 1
18 . 12.05 . 'relative height' bmse001238 1
19 . 12.03 . 'relative height' bmse001238 1
20 . 12.54 . 'relative height' bmse001238 1
21 . 12.60 . 'relative height' bmse001238 1
22 . 12.58 . 'relative height' bmse001238 1
23 . 15.00 . 'relative height' bmse001238 1
24 . 0.38 . 'relative height' bmse001238 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 7.7851 . . . . . . . . . . . bmse001238 1
2 . 1 7.7530 . . . . . . . . . . . bmse001238 1
3 . 1 6.2622 . . . . . . . . . . . bmse001238 1
4 . 1 6.2299 . . . . . . . . . . . bmse001238 1
5 . 1 5.9385 . . . . . . . . . . . bmse001238 1
6 . 1 5.9363 . . . . . . . . . . . bmse001238 1
7 . 1 5.9341 . . . . . . . . . . . bmse001238 1
8 . 1 5.7477 . . . . . . . . . . . bmse001238 1
9 . 1 3.3165 . . . . . . . . . . . bmse001238 1
10 . 1 3.3133 . . . . . . . . . . . bmse001238 1
11 . 1 3.3100 . . . . . . . . . . . bmse001238 1
12 . 1 3.3067 . . . . . . . . . . . bmse001238 1
13 . 1 3.3034 . . . . . . . . . . . bmse001238 1
14 . 1 2.5531 . . . . . . . . . . . bmse001238 1
15 . 1 2.5192 . . . . . . . . . . . bmse001238 1
16 . 1 2.2060 . . . . . . . . . . . bmse001238 1
17 . 1 2.1721 . . . . . . . . . . . bmse001238 1
18 . 1 2.0427 . . . . . . . . . . . bmse001238 1
19 . 1 2.0403 . . . . . . . . . . . bmse001238 1
20 . 1 1.9361 . . . . . . . . . . . bmse001238 1
21 . 1 1.9334 . . . . . . . . . . . bmse001238 1
22 . 1 1.0645 . . . . . . . . . . . bmse001238 1
23 . 1 1.0284 . . . . . . . . . . . bmse001238 1
24 . 1 1.0155 . . . . . . . . . . . bmse001238 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 bmse001238
_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 . . . . . . bmse001238 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 . . bmse001238 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 . . . bmse001238 2
2 . . . bmse001238 2
3 . . . bmse001238 2
4 . . . bmse001238 2
5 . . . bmse001238 2
6 . . . bmse001238 2
7 . . . bmse001238 2
8 . . . bmse001238 2
9 . . . bmse001238 2
10 . . . bmse001238 2
11 . . . bmse001238 2
12 . . . bmse001238 2
13 . . . bmse001238 2
14 . . . bmse001238 2
15 . . . bmse001238 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 . 0.39 . 'relative height' bmse001238 2
2 . 0.51 . 'relative height' bmse001238 2
3 . 0.11 . 'relative height' bmse001238 2
4 . 0.42 . 'relative height' bmse001238 2
5 . 0.41 . 'relative height' bmse001238 2
6 . 0.62 . 'relative height' bmse001238 2
7 . 0.63 . 'relative height' bmse001238 2
8 . 0.66 . 'relative height' bmse001238 2
9 . 0.14 . 'relative height' bmse001238 2
10 . 0.61 . 'relative height' bmse001238 2
11 . 0.63 . 'relative height' bmse001238 2
12 . 0.58 . 'relative height' bmse001238 2
13 . 0.64 . 'relative height' bmse001238 2
14 . 1.07 . 'relative height' bmse001238 2
15 . 0.61 . 'relative height' bmse001238 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 . 1 201.2663 . . . . . . . . . . . bmse001238 2
2 . 1 169.5486 . . . . . . . . . . . bmse001238 2
3 . 1 166.7170 . . . . . . . . . . . bmse001238 2
4 . 1 151.2226 . . . . . . . . . . . bmse001238 2
5 . 1 137.9384 . . . . . . . . . . . bmse001238 2
6 . 1 129.3566 . . . . . . . . . . . bmse001238 2
7 . 1 127.5665 . . . . . . . . . . . bmse001238 2
8 . 1 119.5283 . . . . . . . . . . . bmse001238 2
9 . 1 80.6671 . . . . . . . . . . . bmse001238 2
10 . 1 50.6095 . . . . . . . . . . . bmse001238 2
11 . 1 42.8768 . . . . . . . . . . . bmse001238 2
12 . 1 24.6545 . . . . . . . . . . . bmse001238 2
13 . 1 23.5709 . . . . . . . . . . . bmse001238 2
14 . 1 21.2897 . . . . . . . . . . . bmse001238 2
15 . 1 19.6739 . . . . . . . . . . . bmse001238 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 . . . . 12 201.2663 1 . 1 1 1 BMET001238 C12 . . . bmse001238 2
2 1 . . . . 13 169.5486 1 . 1 1 1 BMET001238 C13 . . . bmse001238 2
3 1 . . . . 11 166.7170 1 . 1 1 1 BMET001238 C11 . . . bmse001238 2
4 1 . . . . 10 151.2226 1 . 1 1 1 BMET001238 C10 . . . bmse001238 2
5 1 . . . . 6 137.9384 1 . 1 1 1 BMET001238 C6 . . . bmse001238 2
6 1 . . . . 5 129.3566 1 . 1 1 1 BMET001238 C5 . . . bmse001238 2
7 1 . . . . 8 127.5665 1 . 1 1 1 BMET001238 C8 . . . bmse001238 2
8 1 . . . . 7 119.5283 1 . 1 1 1 BMET001238 C7 . . . bmse001238 2
9 1 . . . . 15 80.6671 1 . 1 1 1 BMET001238 C15 . . . bmse001238 2
10 1 . . . . 9 50.6095 1 . 1 1 1 BMET001238 C9 . . . bmse001238 2
11 1 . . . . 14 42.8768 1 . 1 1 1 BMET001238 C14 . . . bmse001238 2
12 1 . . . . 3 24.6545 1 . 1 1 1 BMET001238 C3 . . . bmse001238 2
13 1 . . . . 4 23.5709 1 . 1 1 1 BMET001238 C4 . . . bmse001238 2
14 1 . . . . 1 21.2897 1 . 1 1 1 BMET001238 C1 . . . bmse001238 2
15 1 . . . . 2 19.6739 1 . 1 1 1 BMET001238 C2 . . . bmse001238 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 bmse001238
_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 . . . . . . bmse001238 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 . . bmse001238 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 . . . bmse001238 3
2 . . . bmse001238 3
3 . . . bmse001238 3
4 . . . bmse001238 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 . 7.34 . 'relative height' bmse001238 3
2 . 11.36 . 'relative height' bmse001238 3
3 . 11.38 . 'relative height' bmse001238 3
4 . 15.00 . 'relative height' bmse001238 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 . 1 137.9327 . . . . . . . . . . . bmse001238 3
2 . 1 129.3497 . . . . . . . . . . . bmse001238 3
3 . 1 127.5593 . . . . . . . . . . . bmse001238 3
4 . 1 119.5209 . . . . . . . . . . . bmse001238 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 bmse001238
_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 . . . . . . bmse001238 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 . . bmse001238 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 . . . bmse001238 4
2 . . . bmse001238 4
3 . . . bmse001238 4
4 . . . bmse001238 4
5 . . . bmse001238 4
6 . . . bmse001238 4
7 . . . bmse001238 4
8 . . . bmse001238 4
9 . . . bmse001238 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 . 3.08 . 'relative height' bmse001238 4
2 . 3.96 . 'relative height' bmse001238 4
3 . 5.82 . 'relative height' bmse001238 4
4 . 5.29 . 'relative height' bmse001238 4
5 . -6.49 . 'relative height' bmse001238 4
6 . 8.04 . 'relative height' bmse001238 4
7 . 9.91 . 'relative height' bmse001238 4
8 . 15.00 . 'relative height' bmse001238 4
9 . 6.56 . 'relative height' bmse001238 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 . 1 137.9325 . . . . . . . . . . . bmse001238 4
2 . 1 129.3510 . . . . . . . . . . . bmse001238 4
3 . 1 127.5599 . . . . . . . . . . . bmse001238 4
4 . 1 119.5219 . . . . . . . . . . . bmse001238 4
5 . 1 50.6039 . . . . . . . . . . . bmse001238 4
6 . 1 24.6473 . . . . . . . . . . . bmse001238 4
7 . 1 23.5628 . . . . . . . . . . . bmse001238 4
8 . 1 21.2861 . . . . . . . . . . . bmse001238 4
9 . 1 19.6679 . . . . . . . . . . . bmse001238 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 bmse001238
_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 . . . . . . bmse001238 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001238 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 . . bmse001238 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 . . . bmse001238 5
2 . . . bmse001238 5
3 . . . bmse001238 5
4 . . . bmse001238 5
5 . . . bmse001238 5
6 . . . bmse001238 5
7 . . . bmse001238 5
8 . . . bmse001238 5
9 . . . bmse001238 5
10 . . . bmse001238 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 . 39667.61 . 'relative height' bmse001238 5
2 . 26824.13 . 'relative height' bmse001238 5
3 . 25102.58 . 'relative height' bmse001238 5
4 . 57482.72 . 'relative height' bmse001238 5
5 . 42598.60 . 'relative height' bmse001238 5
6 . 42499.02 . 'relative height' bmse001238 5
7 . 225810.16 . 'relative height' bmse001238 5
8 . 185903.32 . 'relative height' bmse001238 5
9 . 120405.41 . 'relative height' bmse001238 5
10 . 108113.37 . 'relative height' bmse001238 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 . 1 137.7551 . . . . . . . . . . . bmse001238 5
1 . 2 6.2504 . . . . . . . . . . . bmse001238 5
2 . 1 129.3934 . . . . . . . . . . . bmse001238 5
2 . 2 7.7589 . . . . . . . . . . . bmse001238 5
3 . 1 127.4403 . . . . . . . . . . . bmse001238 5
3 . 2 5.9454 . . . . . . . . . . . bmse001238 5
4 . 1 119.4447 . . . . . . . . . . . bmse001238 5
4 . 2 5.7512 . . . . . . . . . . . bmse001238 5
5 . 1 50.5962 . . . . . . . . . . . bmse001238 5
5 . 2 2.1791 . . . . . . . . . . . bmse001238 5
6 . 1 50.5962 . . . . . . . . . . . bmse001238 5
6 . 2 2.5239 . . . . . . . . . . . bmse001238 5
7 . 1 21.1981 . . . . . . . . . . . bmse001238 5
7 . 2 2.0320 . . . . . . . . . . . bmse001238 5
8 . 1 19.7151 . . . . . . . . . . . bmse001238 5
8 . 2 1.9308 . . . . . . . . . . . bmse001238 5
9 . 1 24.5130 . . . . . . . . . . . bmse001238 5
9 . 2 1.0344 . . . . . . . . . . . bmse001238 5
10 . 1 23.6406 . . . . . . . . . . . bmse001238 5
10 . 2 1.0712 . . . . . . . . . . . bmse001238 5
stop_
save_