#########################
# 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 bmse001250
_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 . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 1
2 . . . bmse001250 1
3 . . . bmse001250 1
4 . . . bmse001250 1
5 . . . bmse001250 1
6 . . . bmse001250 1
7 . . . bmse001250 1
8 . . . bmse001250 1
9 . . . bmse001250 1
10 . . . bmse001250 1
11 . . . bmse001250 1
12 . . . bmse001250 1
13 . . . bmse001250 1
14 . . . bmse001250 1
15 . . . bmse001250 1
16 . . . bmse001250 1
17 . . . bmse001250 1
18 . . . bmse001250 1
19 . . . bmse001250 1
20 . . . bmse001250 1
21 . . . bmse001250 1
22 . . . bmse001250 1
23 . . . bmse001250 1
24 . . . bmse001250 1
25 . . . bmse001250 1
26 . . . bmse001250 1
27 . . . bmse001250 1
28 . . . bmse001250 1
29 . . . bmse001250 1
30 . . . bmse001250 1
31 . . . bmse001250 1
32 . . . bmse001250 1
33 . . . bmse001250 1
34 . . . bmse001250 1
35 . . . bmse001250 1
36 . . . bmse001250 1
37 . . . bmse001250 1
38 . . . bmse001250 1
39 . . . bmse001250 1
40 . . . bmse001250 1
41 . . . bmse001250 1
42 . . . bmse001250 1
43 . . . bmse001250 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 . 3.33 . 'relative height' bmse001250 1
2 . 3.04 . 'relative height' bmse001250 1
3 . 0.86 . 'relative height' bmse001250 1
4 . 3.32 . 'relative height' bmse001250 1
5 . 2.63 . 'relative height' bmse001250 1
6 . 0.68 . 'relative height' bmse001250 1
7 . 3.02 . 'relative height' bmse001250 1
8 . 14.98 . 'relative height' bmse001250 1
9 . 14.81 . 'relative height' bmse001250 1
10 . 15.00 . 'relative height' bmse001250 1
11 . 0.24 . 'relative height' bmse001250 1
12 . 0.25 . 'relative height' bmse001250 1
13 . 0.43 . 'relative height' bmse001250 1
14 . 0.29 . 'relative height' bmse001250 1
15 . 0.26 . 'relative height' bmse001250 1
16 . 0.28 . 'relative height' bmse001250 1
17 . 0.96 . 'relative height' bmse001250 1
18 . 1.05 . 'relative height' bmse001250 1
19 . 1.20 . 'relative height' bmse001250 1
20 . 1.56 . 'relative height' bmse001250 1
21 . 0.56 . 'relative height' bmse001250 1
22 . 0.67 . 'relative height' bmse001250 1
23 . 0.56 . 'relative height' bmse001250 1
24 . 0.50 . 'relative height' bmse001250 1
25 . 0.51 . 'relative height' bmse001250 1
26 . 0.48 . 'relative height' bmse001250 1
27 . 0.59 . 'relative height' bmse001250 1
28 . 0.58 . 'relative height' bmse001250 1
29 . 0.52 . 'relative height' bmse001250 1
30 . 0.60 . 'relative height' bmse001250 1
31 . 0.64 . 'relative height' bmse001250 1
32 . 0.54 . 'relative height' bmse001250 1
33 . 0.55 . 'relative height' bmse001250 1
34 . 12.84 . 'relative height' bmse001250 1
35 . 0.49 . 'relative height' bmse001250 1
36 . 0.53 . 'relative height' bmse001250 1
37 . 0.88 . 'relative height' bmse001250 1
38 . 0.83 . 'relative height' bmse001250 1
39 . 0.82 . 'relative height' bmse001250 1
40 . 0.53 . 'relative height' bmse001250 1
41 . 0.42 . 'relative height' bmse001250 1
42 . 1.41 . 'relative height' bmse001250 1
43 . 0.64 . 'relative height' bmse001250 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 8.8482 . . . . . . . . . . . bmse001250 1
2 . 1 7.2638 . . . . . . . . . . . bmse001250 1
3 . 1 6.8716 . . . . . . . . . . . bmse001250 1
4 . 1 6.8554 . . . . . . . . . . . bmse001250 1
5 . 1 6.8447 . . . . . . . . . . . bmse001250 1
6 . 1 6.8285 . . . . . . . . . . . bmse001250 1
7 . 1 6.7033 . . . . . . . . . . . bmse001250 1
8 . 1 3.9201 . . . . . . . . . . . bmse001250 1
9 . 1 3.9098 . . . . . . . . . . . bmse001250 1
10 . 1 3.7091 . . . . . . . . . . . bmse001250 1
11 . 1 3.1964 . . . . . . . . . . . bmse001250 1
12 . 1 3.1838 . . . . . . . . . . . bmse001250 1
13 . 1 3.1737 . . . . . . . . . . . bmse001250 1
14 . 1 3.1639 . . . . . . . . . . . bmse001250 1
15 . 1 3.1515 . . . . . . . . . . . bmse001250 1
16 . 1 3.1395 . . . . . . . . . . . bmse001250 1
17 . 1 3.0621 . . . . . . . . . . . bmse001250 1
18 . 1 3.0552 . . . . . . . . . . . bmse001250 1
19 . 1 3.0355 . . . . . . . . . . . bmse001250 1
20 . 1 3.0291 . . . . . . . . . . . bmse001250 1
21 . 1 3.0200 . . . . . . . . . . . bmse001250 1
22 . 1 3.0073 . . . . . . . . . . . bmse001250 1
23 . 1 2.9969 . . . . . . . . . . . bmse001250 1
24 . 1 2.8762 . . . . . . . . . . . bmse001250 1
25 . 1 2.8732 . . . . . . . . . . . bmse001250 1
26 . 1 2.8701 . . . . . . . . . . . bmse001250 1
27 . 1 2.8502 . . . . . . . . . . . bmse001250 1
28 . 1 2.8472 . . . . . . . . . . . bmse001250 1
29 . 1 2.8442 . . . . . . . . . . . bmse001250 1
30 . 1 2.7298 . . . . . . . . . . . bmse001250 1
31 . 1 2.7226 . . . . . . . . . . . bmse001250 1
32 . 1 2.6969 . . . . . . . . . . . bmse001250 1
33 . 1 2.6898 . . . . . . . . . . . bmse001250 1
34 . 1 2.5354 . . . . . . . . . . . bmse001250 1
35 . 1 2.5016 . . . . . . . . . . . bmse001250 1
36 . 1 2.4939 . . . . . . . . . . . bmse001250 1
37 . 1 2.4778 . . . . . . . . . . . bmse001250 1
38 . 1 2.4702 . . . . . . . . . . . bmse001250 1
39 . 1 2.4605 . . . . . . . . . . . bmse001250 1
40 . 1 2.4542 . . . . . . . . . . . bmse001250 1
41 . 1 2.4464 . . . . . . . . . . . bmse001250 1
42 . 1 2.4345 . . . . . . . . . . . bmse001250 1
43 . 1 2.4084 . . . . . . . . . . . bmse001250 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 bmse001250
_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 . . . . . . bmse001250 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 . . bmse001250 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
5 . . . bmse001250 2
6 . . . bmse001250 2
7 . . . bmse001250 2
8 . . . bmse001250 2
9 . . . bmse001250 2
10 . . . bmse001250 2
11 . . . bmse001250 2
12 . . . bmse001250 2
13 . . . bmse001250 2
14 . . . bmse001250 2
15 . . . bmse001250 2
16 . . . bmse001250 2
17 . . . bmse001250 2
18 . . . bmse001250 2
19 . . . bmse001250 2
20 . . . bmse001250 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
5 . 0.42 . 'relative height' bmse001250 2
6 . 0.39 . 'relative height' bmse001250 2
7 . 0.31 . 'relative height' bmse001250 2
8 . 0.31 . 'relative height' bmse001250 2
9 . 0.33 . 'relative height' bmse001250 2
10 . 0.70 . 'relative height' bmse001250 2
11 . 0.70 . 'relative height' bmse001250 2
12 . 0.77 . 'relative height' bmse001250 2
13 . 0.76 . 'relative height' bmse001250 2
14 . 0.70 . 'relative height' bmse001250 2
15 . 0.80 . 'relative height' bmse001250 2
16 . 0.79 . 'relative height' bmse001250 2
17 . 0.69 . 'relative height' bmse001250 2
18 . 0.73 . 'relative height' bmse001250 2
19 . 0.68 . 'relative height' bmse001250 2
20 . 0.66 . 'relative height' bmse001250 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
5 . 1 130.1786 . . . . . . . . . . . bmse001250 2
6 . 1 130.0215 . . . . . . . . . . . bmse001250 2
7 . 1 129.2766 . . . . . . . . . . . bmse001250 2
8 . 1 125.9072 . . . . . . . . . . . bmse001250 2
9 . 1 120.1562 . . . . . . . . . . . bmse001250 2
10 . 1 118.9488 . . . . . . . . . . . bmse001250 2
11 . 1 111.0769 . . . . . . . . . . . bmse001250 2
12 . 1 110.8313 . . . . . . . . . . . bmse001250 2
13 . 1 62.8878 . . . . . . . . . . . bmse001250 2
14 . 1 62.0948 . . . . . . . . . . . bmse001250 2
15 . 1 56.1173 . . . . . . . . . . . bmse001250 2
16 . 1 55.8693 . . . . . . . . . . . bmse001250 2
17 . 1 52.7547 . . . . . . . . . . . bmse001250 2
18 . 1 43.9960 . . . . . . . . . . . bmse001250 2
19 . 1 35.9225 . . . . . . . . . . . bmse001250 2
20 . 1 29.4134 . . . . . . . . . . . bmse001250 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
11 1 . . . . 10 111.0769 1 . 1 1 1 BMET001250 C10 . . . bmse001250 2
13 1 . . . . 13 62.8878 1 . 1 1 1 BMET001250 C13 . . . bmse001250 2
14 1 . . . . 2 62.0948 1 . 1 1 1 BMET001250 C2 . . . bmse001250 2
15 1 . . . . 4 56.1173 1 . 1 1 1 BMET001250 C4 . . . bmse001250 2
16 1 . . . . 3 55.8693 1 . 1 1 1 BMET001250 C3 . . . bmse001250 2
17 1 . . . . 8 52.7547 1 . 1 1 1 BMET001250 C8 . . . bmse001250 2
18 1 . . . . 1 43.9960 1 . 1 1 1 BMET001250 C1 . . . bmse001250 2
19 1 . . . . 9 35.9225 1 . 1 1 1 BMET001250 C9 . . . bmse001250 2
20 1 . . . . 7 29.4134 1 . 1 1 1 BMET001250 C7 . . . bmse001250 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 bmse001250
_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 . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 3
2 . . . bmse001250 3
3 . . . bmse001250 3
4 . . . bmse001250 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 . 13.54 . 'relative height' bmse001250 3
2 . 15.00 . 'relative height' bmse001250 3
3 . 14.65 . 'relative height' bmse001250 3
4 . 14.44 . 'relative height' bmse001250 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 . 1 118.9468 . . . . . . . . . . . bmse001250 3
2 . 1 111.0746 . . . . . . . . . . . bmse001250 3
3 . 1 110.8290 . . . . . . . . . . . bmse001250 3
4 . 1 62.8859 . . . . . . . . . . . bmse001250 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 bmse001250
_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 . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 4
2 . . . bmse001250 4
3 . . . bmse001250 4
4 . . . bmse001250 4
5 . . . bmse001250 4
6 . . . bmse001250 4
7 . . . bmse001250 4
8 . . . bmse001250 4
9 . . . bmse001250 4
10 . . . bmse001250 4
11 . . . bmse001250 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 . 6.96 . 'relative height' bmse001250 4
2 . 7.95 . 'relative height' bmse001250 4
3 . 7.67 . 'relative height' bmse001250 4
4 . 6.88 . 'relative height' bmse001250 4
5 . 11.54 . 'relative height' bmse001250 4
6 . 14.07 . 'relative height' bmse001250 4
7 . 15.00 . 'relative height' bmse001250 4
8 . -9.05 . 'relative height' bmse001250 4
9 . 12.11 . 'relative height' bmse001250 4
10 . -8.71 . 'relative height' bmse001250 4
11 . -7.73 . 'relative height' bmse001250 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 . 1 118.9604 . . . . . . . . . . . bmse001250 4
2 . 1 111.0888 . . . . . . . . . . . bmse001250 4
3 . 1 110.8431 . . . . . . . . . . . bmse001250 4
4 . 1 62.9004 . . . . . . . . . . . bmse001250 4
5 . 1 62.1089 . . . . . . . . . . . bmse001250 4
6 . 1 56.1306 . . . . . . . . . . . bmse001250 4
7 . 1 55.8818 . . . . . . . . . . . bmse001250 4
8 . 1 52.7681 . . . . . . . . . . . bmse001250 4
9 . 1 44.0088 . . . . . . . . . . . bmse001250 4
10 . 1 35.9356 . . . . . . . . . . . bmse001250 4
11 . 1 29.4268 . . . . . . . . . . . bmse001250 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 bmse001250
_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' . . 165.00 ppm . . . . . . bmse001250 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001250 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 . . bmse001250 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 . . . bmse001250 5
2 . . . bmse001250 5
3 . . . bmse001250 5
4 . . . bmse001250 5
5 . . . bmse001250 5
6 . . . bmse001250 5
7 . . . bmse001250 5
8 . . . bmse001250 5
9 . . . bmse001250 5
10 . . . bmse001250 5
11 . . . bmse001250 5
12 . . . bmse001250 5
13 . . . bmse001250 5
14 . . . bmse001250 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 . 188275.32 . 'relative height' bmse001250 5
2 . 219431.85 . 'relative height' bmse001250 5
3 . 138868.55 . 'relative height' bmse001250 5
4 . 119448.03 . 'relative height' bmse001250 5
5 . 592994.86 . 'relative height' bmse001250 5
6 . 659870.98 . 'relative height' bmse001250 5
7 . 1153797.91 . 'relative height' bmse001250 5
8 . 129563.23 . 'relative height' bmse001250 5
9 . 105862.65 . 'relative height' bmse001250 5
10 . 549392.67 . 'relative height' bmse001250 5
11 . 74516.08 . 'relative height' bmse001250 5
12 . 98596.77 . 'relative height' bmse001250 5
13 . 70015.25 . 'relative height' bmse001250 5
14 . 79055.33 . 'relative height' bmse001250 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 . 1 119.0216 . . . . . . . . . . . bmse001250 5
1 . 2 6.8359 . . . . . . . . . . . bmse001250 5
2 . 1 110.8716 . . . . . . . . . . . bmse001250 5
2 . 2 6.8537 . . . . . . . . . . . bmse001250 5
3 . 1 111.2176 . . . . . . . . . . . bmse001250 5
3 . 2 6.7029 . . . . . . . . . . . bmse001250 5
4 . 1 63.0067 . . . . . . . . . . . bmse001250 5
4 . 2 2.8492 . . . . . . . . . . . bmse001250 5
5 . 1 61.9832 . . . . . . . . . . . bmse001250 5
5 . 2 3.6967 . . . . . . . . . . . bmse001250 5
6 . 1 56.2107 . . . . . . . . . . . bmse001250 5
6 . 2 3.9129 . . . . . . . . . . . bmse001250 5
7 . 1 55.8422 . . . . . . . . . . . bmse001250 5
7 . 2 3.9059 . . . . . . . . . . . bmse001250 5
8 . 1 52.8126 . . . . . . . . . . . bmse001250 5
8 . 2 3.0131 . . . . . . . . . . . bmse001250 5
9 . 1 52.8126 . . . . . . . . . . . bmse001250 5
9 . 2 2.4726 . . . . . . . . . . . bmse001250 5
10 . 1 44.0355 . . . . . . . . . . . bmse001250 5
10 . 2 2.5308 . . . . . . . . . . . bmse001250 5
11 . 1 36.0472 . . . . . . . . . . . bmse001250 5
11 . 2 2.4343 . . . . . . . . . . . bmse001250 5
12 . 1 36.0971 . . . . . . . . . . . bmse001250 5
12 . 2 3.0415 . . . . . . . . . . . bmse001250 5
13 . 1 29.4568 . . . . . . . . . . . bmse001250 5
13 . 2 2.7039 . . . . . . . . . . . bmse001250 5
14 . 1 29.5068 . . . . . . . . . . . bmse001250 5
14 . 2 3.1748 . . . . . . . . . . . bmse001250 5
stop_
save_