#########################
# 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 bmse001258
_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 . . . . . . bmse001258 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 . . bmse001258 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 . . . bmse001258 1
2 . . . bmse001258 1
3 . . . bmse001258 1
4 . . . bmse001258 1
5 . . . bmse001258 1
6 . . . bmse001258 1
7 . . . bmse001258 1
8 . . . bmse001258 1
9 . . . bmse001258 1
10 . . . bmse001258 1
11 . . . bmse001258 1
12 . . . bmse001258 1
13 . . . bmse001258 1
14 . . . bmse001258 1
15 . . . bmse001258 1
16 . . . bmse001258 1
17 . . . bmse001258 1
18 . . . bmse001258 1
19 . . . bmse001258 1
20 . . . bmse001258 1
21 . . . bmse001258 1
22 . . . bmse001258 1
23 . . . bmse001258 1
24 . . . bmse001258 1
25 . . . bmse001258 1
26 . . . bmse001258 1
27 . . . bmse001258 1
28 . . . bmse001258 1
29 . . . bmse001258 1
30 . . . bmse001258 1
31 . . . bmse001258 1
32 . . . bmse001258 1
33 . . . bmse001258 1
34 . . . bmse001258 1
35 . . . bmse001258 1
36 . . . bmse001258 1
37 . . . bmse001258 1
38 . . . bmse001258 1
39 . . . bmse001258 1
40 . . . bmse001258 1
41 . . . bmse001258 1
42 . . . bmse001258 1
43 . . . bmse001258 1
44 . . . bmse001258 1
45 . . . bmse001258 1
46 . . . bmse001258 1
47 . . . bmse001258 1
48 . . . bmse001258 1
49 . . . bmse001258 1
50 . . . bmse001258 1
51 . . . bmse001258 1
52 . . . bmse001258 1
53 . . . bmse001258 1
54 . . . bmse001258 1
55 . . . bmse001258 1
56 . . . bmse001258 1
57 . . . bmse001258 1
58 . . . bmse001258 1
59 . . . bmse001258 1
60 . . . bmse001258 1
61 . . . bmse001258 1
62 . . . bmse001258 1
63 . . . bmse001258 1
64 . . . bmse001258 1
65 . . . bmse001258 1
66 . . . bmse001258 1
67 . . . bmse001258 1
68 . . . bmse001258 1
69 . . . bmse001258 1
70 . . . bmse001258 1
71 . . . bmse001258 1
72 . . . bmse001258 1
73 . . . bmse001258 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 . 2.81 . 'relative height' bmse001258 1
2 . 3.35 . 'relative height' bmse001258 1
3 . 3.55 . 'relative height' bmse001258 1
4 . 3.99 . 'relative height' bmse001258 1
5 . 1.08 . 'relative height' bmse001258 1
6 . 1.25 . 'relative height' bmse001258 1
7 . 1.64 . 'relative height' bmse001258 1
8 . 1.73 . 'relative height' bmse001258 1
9 . 1.24 . 'relative height' bmse001258 1
10 . 1.31 . 'relative height' bmse001258 1
11 . 1.62 . 'relative height' bmse001258 1
12 . 2.06 . 'relative height' bmse001258 1
13 . 1.30 . 'relative height' bmse001258 1
14 . 2.00 . 'relative height' bmse001258 1
15 . 2.02 . 'relative height' bmse001258 1
16 . 2.19 . 'relative height' bmse001258 1
17 . 2.24 . 'relative height' bmse001258 1
18 . 1.39 . 'relative height' bmse001258 1
19 . 1.44 . 'relative height' bmse001258 1
20 . 1.29 . 'relative height' bmse001258 1
21 . 1.43 . 'relative height' bmse001258 1
22 . 1.54 . 'relative height' bmse001258 1
23 . 1.37 . 'relative height' bmse001258 1
24 . 1.22 . 'relative height' bmse001258 1
25 . 1.14 . 'relative height' bmse001258 1
26 . 1.52 . 'relative height' bmse001258 1
27 . 1.75 . 'relative height' bmse001258 1
28 . 1.69 . 'relative height' bmse001258 1
29 . 1.97 . 'relative height' bmse001258 1
30 . 1.90 . 'relative height' bmse001258 1
31 . 15.00 . 'relative height' bmse001258 1
32 . 0.91 . 'relative height' bmse001258 1
33 . 0.92 . 'relative height' bmse001258 1
34 . 0.90 . 'relative height' bmse001258 1
35 . 1.74 . 'relative height' bmse001258 1
36 . 1.72 . 'relative height' bmse001258 1
37 . 1.11 . 'relative height' bmse001258 1
38 . 1.11 . 'relative height' bmse001258 1
39 . 0.42 . 'relative height' bmse001258 1
40 . 0.47 . 'relative height' bmse001258 1
41 . 0.42 . 'relative height' bmse001258 1
42 . 0.46 . 'relative height' bmse001258 1
43 . 1.06 . 'relative height' bmse001258 1
44 . 1.72 . 'relative height' bmse001258 1
45 . 1.50 . 'relative height' bmse001258 1
46 . 0.58 . 'relative height' bmse001258 1
47 . 0.35 . 'relative height' bmse001258 1
48 . 0.55 . 'relative height' bmse001258 1
49 . 0.29 . 'relative height' bmse001258 1
50 . 0.34 . 'relative height' bmse001258 1
51 . 0.54 . 'relative height' bmse001258 1
52 . 0.57 . 'relative height' bmse001258 1
53 . 0.62 . 'relative height' bmse001258 1
54 . 0.63 . 'relative height' bmse001258 1
55 . 0.69 . 'relative height' bmse001258 1
56 . 0.70 . 'relative height' bmse001258 1
57 . 0.66 . 'relative height' bmse001258 1
58 . 0.60 . 'relative height' bmse001258 1
59 . 0.45 . 'relative height' bmse001258 1
60 . 0.46 . 'relative height' bmse001258 1
61 . 0.48 . 'relative height' bmse001258 1
62 . 1.14 . 'relative height' bmse001258 1
63 . 1.31 . 'relative height' bmse001258 1
64 . 1.00 . 'relative height' bmse001258 1
65 . 1.04 . 'relative height' bmse001258 1
66 . 0.87 . 'relative height' bmse001258 1
67 . 0.88 . 'relative height' bmse001258 1
68 . 0.82 . 'relative height' bmse001258 1
69 . 0.32 . 'relative height' bmse001258 1
70 . 0.41 . 'relative height' bmse001258 1
71 . 0.77 . 'relative height' bmse001258 1
72 . 0.94 . 'relative height' bmse001258 1
73 . 0.60 . 'relative height' bmse001258 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 11.8876 . . . . . . . . . . . bmse001258 1
2 . 1 11.8473 . . . . . . . . . . . bmse001258 1
3 . 1 11.8009 . . . . . . . . . . . bmse001258 1
4 . 1 11.7863 . . . . . . . . . . . bmse001258 1
5 . 1 7.5706 . . . . . . . . . . . bmse001258 1
6 . 1 7.5622 . . . . . . . . . . . bmse001258 1
7 . 1 7.5549 . . . . . . . . . . . bmse001258 1
8 . 1 7.5465 . . . . . . . . . . . bmse001258 1
9 . 1 7.5389 . . . . . . . . . . . bmse001258 1
10 . 1 7.5305 . . . . . . . . . . . bmse001258 1
11 . 1 7.0872 . . . . . . . . . . . bmse001258 1
12 . 1 7.0741 . . . . . . . . . . . bmse001258 1
13 . 1 7.0606 . . . . . . . . . . . bmse001258 1
14 . 1 7.0310 . . . . . . . . . . . bmse001258 1
15 . 1 7.0297 . . . . . . . . . . . bmse001258 1
16 . 1 7.0163 . . . . . . . . . . . bmse001258 1
17 . 1 7.0151 . . . . . . . . . . . bmse001258 1
18 . 1 6.9039 . . . . . . . . . . . bmse001258 1
19 . 1 6.9021 . . . . . . . . . . . bmse001258 1
20 . 1 6.8914 . . . . . . . . . . . bmse001258 1
21 . 1 6.8896 . . . . . . . . . . . bmse001258 1
22 . 1 6.8873 . . . . . . . . . . . bmse001258 1
23 . 1 6.8854 . . . . . . . . . . . bmse001258 1
24 . 1 6.8748 . . . . . . . . . . . bmse001258 1
25 . 1 6.8730 . . . . . . . . . . . bmse001258 1
26 . 1 6.8558 . . . . . . . . . . . bmse001258 1
27 . 1 6.8279 . . . . . . . . . . . bmse001258 1
28 . 1 6.8258 . . . . . . . . . . . bmse001258 1
29 . 1 4.5787 . . . . . . . . . . . bmse001258 1
30 . 1 4.5605 . . . . . . . . . . . bmse001258 1
31 . 1 3.3868 . . . . . . . . . . . bmse001258 1
32 . 1 3.3406 . . . . . . . . . . . bmse001258 1
33 . 1 3.2944 . . . . . . . . . . . bmse001258 1
34 . 1 3.2903 . . . . . . . . . . . bmse001258 1
35 . 1 3.2744 . . . . . . . . . . . bmse001258 1
36 . 1 3.2705 . . . . . . . . . . . bmse001258 1
37 . 1 3.2547 . . . . . . . . . . . bmse001258 1
38 . 1 3.2505 . . . . . . . . . . . bmse001258 1
39 . 1 3.1800 . . . . . . . . . . . bmse001258 1
40 . 1 3.1693 . . . . . . . . . . . bmse001258 1
41 . 1 3.1575 . . . . . . . . . . . bmse001258 1
42 . 1 3.1460 . . . . . . . . . . . bmse001258 1
43 . 1 3.1245 . . . . . . . . . . . bmse001258 1
44 . 1 3.1079 . . . . . . . . . . . bmse001258 1
45 . 1 3.0915 . . . . . . . . . . . bmse001258 1
46 . 1 3.0746 . . . . . . . . . . . bmse001258 1
47 . 1 2.8634 . . . . . . . . . . . bmse001258 1
48 . 1 2.8459 . . . . . . . . . . . bmse001258 1
49 . 1 2.8272 . . . . . . . . . . . bmse001258 1
50 . 1 2.8074 . . . . . . . . . . . bmse001258 1
51 . 1 2.7896 . . . . . . . . . . . bmse001258 1
52 . 1 2.7824 . . . . . . . . . . . bmse001258 1
53 . 1 2.7780 . . . . . . . . . . . bmse001258 1
54 . 1 2.7712 . . . . . . . . . . . bmse001258 1
55 . 1 2.7631 . . . . . . . . . . . bmse001258 1
56 . 1 2.7588 . . . . . . . . . . . bmse001258 1
57 . 1 2.7519 . . . . . . . . . . . bmse001258 1
58 . 1 2.7475 . . . . . . . . . . . bmse001258 1
59 . 1 2.7390 . . . . . . . . . . . bmse001258 1
60 . 1 2.7348 . . . . . . . . . . . bmse001258 1
61 . 1 2.7281 . . . . . . . . . . . bmse001258 1
62 . 1 2.7192 . . . . . . . . . . . bmse001258 1
63 . 1 2.7156 . . . . . . . . . . . bmse001258 1
64 . 1 2.7088 . . . . . . . . . . . bmse001258 1
65 . 1 2.7044 . . . . . . . . . . . bmse001258 1
66 . 1 2.6993 . . . . . . . . . . . bmse001258 1
67 . 1 2.6895 . . . . . . . . . . . bmse001258 1
68 . 1 2.6721 . . . . . . . . . . . bmse001258 1
69 . 1 2.6532 . . . . . . . . . . . bmse001258 1
70 . 1 2.5132 . . . . . . . . . . . bmse001258 1
71 . 1 2.5098 . . . . . . . . . . . bmse001258 1
72 . 1 2.5062 . . . . . . . . . . . bmse001258 1
73 . 1 2.5026 . . . . . . . . . . . bmse001258 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 bmse001258
_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 . . . . . . bmse001258 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 . . bmse001258 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 . . . bmse001258 2
2 . . . bmse001258 2
3 . . . bmse001258 2
4 . . . bmse001258 2
5 . . . bmse001258 2
6 . . . bmse001258 2
7 . . . bmse001258 2
8 . . . bmse001258 2
9 . . . bmse001258 2
10 . . . bmse001258 2
11 . . . bmse001258 2
12 . . . bmse001258 2
13 . . . bmse001258 2
14 . . . bmse001258 2
15 . . . bmse001258 2
16 . . . bmse001258 2
17 . . . bmse001258 2
18 . . . bmse001258 2
19 . . . bmse001258 2
20 . . . bmse001258 2
21 . . . bmse001258 2
22 . . . bmse001258 2
23 . . . bmse001258 2
24 . . . bmse001258 2
25 . . . bmse001258 2
26 . . . bmse001258 2
27 . . . bmse001258 2
28 . . . bmse001258 2
29 . . . bmse001258 2
30 . . . bmse001258 2
31 . . . bmse001258 2
32 . . . bmse001258 2
33 . . . bmse001258 2
34 . . . bmse001258 2
35 . . . bmse001258 2
36 . . . bmse001258 2
37 . . . bmse001258 2
38 . . . bmse001258 2
39 . . . bmse001258 2
40 . . . bmse001258 2
41 . . . bmse001258 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 . 0.12 . 'relative height' bmse001258 2
2 . 0.21 . 'relative height' bmse001258 2
3 . 0.24 . 'relative height' bmse001258 2
4 . 0.30 . 'relative height' bmse001258 2
5 . 0.22 . 'relative height' bmse001258 2
6 . 0.16 . 'relative height' bmse001258 2
7 . 0.16 . 'relative height' bmse001258 2
8 . 0.12 . 'relative height' bmse001258 2
9 . 0.15 . 'relative height' bmse001258 2
10 . 0.12 . 'relative height' bmse001258 2
11 . 0.12 . 'relative height' bmse001258 2
12 . 0.12 . 'relative height' bmse001258 2
13 . 0.13 . 'relative height' bmse001258 2
14 . 0.14 . 'relative height' bmse001258 2
15 . 0.16 . 'relative height' bmse001258 2
16 . 0.14 . 'relative height' bmse001258 2
17 . 0.14 . 'relative height' bmse001258 2
18 . 0.14 . 'relative height' bmse001258 2
19 . 0.18 . 'relative height' bmse001258 2
20 . 0.15 . 'relative height' bmse001258 2
21 . 0.14 . 'relative height' bmse001258 2
22 . 0.16 . 'relative height' bmse001258 2
23 . 0.14 . 'relative height' bmse001258 2
24 . 0.14 . 'relative height' bmse001258 2
25 . 0.15 . 'relative height' bmse001258 2
26 . 0.17 . 'relative height' bmse001258 2
27 . 0.19 . 'relative height' bmse001258 2
28 . 0.20 . 'relative height' bmse001258 2
29 . 0.19 . 'relative height' bmse001258 2
30 . 0.21 . 'relative height' bmse001258 2
31 . 0.17 . 'relative height' bmse001258 2
32 . 0.19 . 'relative height' bmse001258 2
33 . 0.22 . 'relative height' bmse001258 2
34 . 0.24 . 'relative height' bmse001258 2
35 . 0.20 . 'relative height' bmse001258 2
36 . 0.18 . 'relative height' bmse001258 2
37 . 0.22 . 'relative height' bmse001258 2
38 . 0.29 . 'relative height' bmse001258 2
39 . 0.33 . 'relative height' bmse001258 2
40 . 0.16 . 'relative height' bmse001258 2
41 . 0.20 . 'relative height' bmse001258 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 . 1 193.3929 . . . . . . . . . . . bmse001258 2
2 . 1 193.3679 . . . . . . . . . . . bmse001258 2
3 . 1 161.1119 . . . . . . . . . . . bmse001258 2
4 . 1 160.9144 . . . . . . . . . . . bmse001258 2
5 . 1 160.8837 . . . . . . . . . . . bmse001258 2
6 . 1 160.7713 . . . . . . . . . . . bmse001258 2
7 . 1 152.2103 . . . . . . . . . . . bmse001258 2
8 . 1 151.3750 . . . . . . . . . . . bmse001258 2
9 . 1 145.8607 . . . . . . . . . . . bmse001258 2
10 . 1 145.6396 . . . . . . . . . . . bmse001258 2
11 . 1 142.0361 . . . . . . . . . . . bmse001258 2
12 . 1 141.8127 . . . . . . . . . . . bmse001258 2
13 . 1 136.1096 . . . . . . . . . . . bmse001258 2
14 . 1 135.2376 . . . . . . . . . . . bmse001258 2
15 . 1 120.2596 . . . . . . . . . . . bmse001258 2
16 . 1 118.9156 . . . . . . . . . . . bmse001258 2
17 . 1 117.8033 . . . . . . . . . . . bmse001258 2
18 . 1 117.3740 . . . . . . . . . . . bmse001258 2
19 . 1 117.0495 . . . . . . . . . . . bmse001258 2
20 . 1 116.2093 . . . . . . . . . . . bmse001258 2
21 . 1 115.8059 . . . . . . . . . . . bmse001258 2
22 . 1 115.7527 . . . . . . . . . . . bmse001258 2
23 . 1 115.7190 . . . . . . . . . . . bmse001258 2
24 . 1 115.4037 . . . . . . . . . . . bmse001258 2
25 . 1 112.6417 . . . . . . . . . . . bmse001258 2
26 . 1 112.3154 . . . . . . . . . . . bmse001258 2
27 . 1 85.1582 . . . . . . . . . . . bmse001258 2
28 . 1 85.0427 . . . . . . . . . . . bmse001258 2
29 . 1 80.8946 . . . . . . . . . . . bmse001258 2
30 . 1 80.7729 . . . . . . . . . . . bmse001258 2
31 . 1 78.1979 . . . . . . . . . . . bmse001258 2
32 . 1 78.1250 . . . . . . . . . . . bmse001258 2
33 . 1 70.2291 . . . . . . . . . . . bmse001258 2
34 . 1 70.2087 . . . . . . . . . . . bmse001258 2
35 . 1 70.1966 . . . . . . . . . . . bmse001258 2
36 . 1 70.0708 . . . . . . . . . . . bmse001258 2
37 . 1 62.3913 . . . . . . . . . . . bmse001258 2
38 . 1 62.3553 . . . . . . . . . . . bmse001258 2
39 . 1 61.3474 . . . . . . . . . . . bmse001258 2
40 . 1 44.1680 . . . . . . . . . . . bmse001258 2
41 . 1 43.8568 . . . . . . . . . . . bmse001258 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 . . . . 18 193.3929 1 . 1 1 1 BMET001258 C18 . . . bmse001258 2
7 1 . . . . 8 152.2103 1 . 1 1 1 BMET001258 C8 . . . bmse001258 2
13 1 . . . . 1 136.1096 1 . 1 1 1 BMET001258 C1 . . . bmse001258 2
15 1 . . . . 3 120.2596 1 . 1 1 1 BMET001258 C3 . . . bmse001258 2
16 1 . . . . 2 118.9156 1 . 1 1 1 BMET001258 C2 . . . bmse001258 2
20 1 . . . . 4 116.2093 1 . 1 1 1 BMET001258 C4 . . . bmse001258 2
25 1 . . . . 5 112.6417 1 . 1 1 1 BMET001258 C5 . . . bmse001258 2
27 1 . . . . 21 85.1582 1 . 1 1 1 BMET001258 C21 . . . bmse001258 2
29 1 . . . . 19 80.8946 1 . 1 1 1 BMET001258 C19 . . . bmse001258 2
31 1 . . . . 13 78.1979 1 . 1 1 1 BMET001258 C13 . . . bmse001258 2
34 1 . . . . 17 70.2087 1 . 1 1 1 BMET001258 C17 . . . bmse001258 2
36 1 . . . . 20 70.0708 1 . 1 1 1 BMET001258 C20 . . . bmse001258 2
37 1 . . . . 6 62.3913 1 . 1 1 1 BMET001258 C6 . . . bmse001258 2
39 1 . . . . 7 61.3474 1 . 1 1 1 BMET001258 C7 . . . bmse001258 2
41 1 . . . . 14 43.8568 1 . 1 1 1 BMET001258 C14 . . . bmse001258 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 bmse001258
_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 . . . . . . bmse001258 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 . . bmse001258 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 . . . bmse001258 3
2 . . . bmse001258 3
3 . . . bmse001258 3
4 . . . bmse001258 3
5 . . . bmse001258 3
6 . . . bmse001258 3
7 . . . bmse001258 3
8 . . . bmse001258 3
9 . . . bmse001258 3
10 . . . bmse001258 3
11 . . . bmse001258 3
12 . . . bmse001258 3
13 . . . bmse001258 3
14 . . . bmse001258 3
15 . . . bmse001258 3
16 . . . bmse001258 3
17 . . . bmse001258 3
18 . . . bmse001258 3
19 . . . bmse001258 3
20 . . . bmse001258 3
21 . . . bmse001258 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 . 8.03 . 'relative height' bmse001258 3
2 . 9.22 . 'relative height' bmse001258 3
3 . 9.60 . 'relative height' bmse001258 3
4 . 7.91 . 'relative height' bmse001258 3
5 . 8.55 . 'relative height' bmse001258 3
6 . 9.41 . 'relative height' bmse001258 3
7 . 9.43 . 'relative height' bmse001258 3
8 . 8.41 . 'relative height' bmse001258 3
9 . 8.92 . 'relative height' bmse001258 3
10 . 10.25 . 'relative height' bmse001258 3
11 . 9.66 . 'relative height' bmse001258 3
12 . 10.77 . 'relative height' bmse001258 3
13 . 10.22 . 'relative height' bmse001258 3
14 . 11.86 . 'relative height' bmse001258 3
15 . 9.09 . 'relative height' bmse001258 3
16 . 10.27 . 'relative height' bmse001258 3
17 . 13.84 . 'relative height' bmse001258 3
18 . 15.00 . 'relative height' bmse001258 3
19 . 10.98 . 'relative height' bmse001258 3
20 . 8.49 . 'relative height' bmse001258 3
21 . 10.23 . 'relative height' bmse001258 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 . 1 135.8888 . . . . . . . . . . . bmse001258 3
2 . 1 135.0177 . . . . . . . . . . . bmse001258 3
3 . 1 120.0393 . . . . . . . . . . . bmse001258 3
4 . 1 118.6949 . . . . . . . . . . . bmse001258 3
5 . 1 117.5829 . . . . . . . . . . . bmse001258 3
6 . 1 115.9898 . . . . . . . . . . . bmse001258 3
7 . 1 115.5324 . . . . . . . . . . . bmse001258 3
8 . 1 115.1836 . . . . . . . . . . . bmse001258 3
9 . 1 112.4219 . . . . . . . . . . . bmse001258 3
10 . 1 112.0960 . . . . . . . . . . . bmse001258 3
11 . 1 84.9387 . . . . . . . . . . . bmse001258 3
12 . 1 84.8212 . . . . . . . . . . . bmse001258 3
13 . 1 80.6756 . . . . . . . . . . . bmse001258 3
14 . 1 80.5535 . . . . . . . . . . . bmse001258 3
15 . 1 77.9760 . . . . . . . . . . . bmse001258 3
16 . 1 77.9055 . . . . . . . . . . . bmse001258 3
17 . 1 70.0073 . . . . . . . . . . . bmse001258 3
18 . 1 69.9871 . . . . . . . . . . . bmse001258 3
19 . 1 69.8505 . . . . . . . . . . . bmse001258 3
20 . 1 43.9471 . . . . . . . . . . . bmse001258 3
21 . 1 43.6366 . . . . . . . . . . . bmse001258 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 bmse001258
_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 . . . . . . bmse001258 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 . . bmse001258 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 . . . bmse001258 4
2 . . . bmse001258 4
3 . . . bmse001258 4
4 . . . bmse001258 4
5 . . . bmse001258 4
6 . . . bmse001258 4
7 . . . bmse001258 4
8 . . . bmse001258 4
9 . . . bmse001258 4
10 . . . bmse001258 4
11 . . . bmse001258 4
12 . . . bmse001258 4
13 . . . bmse001258 4
14 . . . bmse001258 4
15 . . . bmse001258 4
16 . . . bmse001258 4
17 . . . bmse001258 4
18 . . . bmse001258 4
19 . . . bmse001258 4
20 . . . bmse001258 4
21 . . . bmse001258 4
22 . . . bmse001258 4
23 . . . bmse001258 4
24 . . . bmse001258 4
25 . . . bmse001258 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 . 4.64 . 'relative height' bmse001258 4
2 . 5.39 . 'relative height' bmse001258 4
3 . 5.89 . 'relative height' bmse001258 4
4 . 4.69 . 'relative height' bmse001258 4
5 . 5.31 . 'relative height' bmse001258 4
6 . 5.38 . 'relative height' bmse001258 4
7 . 5.00 . 'relative height' bmse001258 4
8 . 4.51 . 'relative height' bmse001258 4
9 . 4.65 . 'relative height' bmse001258 4
10 . 5.46 . 'relative height' bmse001258 4
11 . 5.93 . 'relative height' bmse001258 4
12 . 6.25 . 'relative height' bmse001258 4
13 . 6.61 . 'relative height' bmse001258 4
14 . 7.89 . 'relative height' bmse001258 4
15 . 5.43 . 'relative height' bmse001258 4
16 . 6.06 . 'relative height' bmse001258 4
17 . 7.59 . 'relative height' bmse001258 4
18 . 8.18 . 'relative height' bmse001258 4
19 . 7.36 . 'relative height' bmse001258 4
20 . 6.83 . 'relative height' bmse001258 4
21 . -12.76 . 'relative height' bmse001258 4
22 . -15.00 . 'relative height' bmse001258 4
23 . -14.43 . 'relative height' bmse001258 4
24 . 5.25 . 'relative height' bmse001258 4
25 . 6.30 . 'relative height' bmse001258 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 . 1 135.8888 . . . . . . . . . . . bmse001258 4
2 . 1 135.0178 . . . . . . . . . . . bmse001258 4
3 . 1 120.0387 . . . . . . . . . . . bmse001258 4
4 . 1 118.6945 . . . . . . . . . . . bmse001258 4
5 . 1 117.5823 . . . . . . . . . . . bmse001258 4
6 . 1 115.9897 . . . . . . . . . . . bmse001258 4
7 . 1 115.5321 . . . . . . . . . . . bmse001258 4
8 . 1 115.1832 . . . . . . . . . . . bmse001258 4
9 . 1 112.4214 . . . . . . . . . . . bmse001258 4
10 . 1 112.0955 . . . . . . . . . . . bmse001258 4
11 . 1 84.9379 . . . . . . . . . . . bmse001258 4
12 . 1 84.8196 . . . . . . . . . . . bmse001258 4
13 . 1 80.6751 . . . . . . . . . . . bmse001258 4
14 . 1 80.5526 . . . . . . . . . . . bmse001258 4
15 . 1 77.9746 . . . . . . . . . . . bmse001258 4
16 . 1 77.9037 . . . . . . . . . . . bmse001258 4
17 . 1 70.0079 . . . . . . . . . . . bmse001258 4
18 . 1 69.9870 . . . . . . . . . . . bmse001258 4
19 . 1 69.9749 . . . . . . . . . . . bmse001258 4
20 . 1 69.8497 . . . . . . . . . . . bmse001258 4
21 . 1 62.1689 . . . . . . . . . . . bmse001258 4
22 . 1 62.1328 . . . . . . . . . . . bmse001258 4
23 . 1 61.1264 . . . . . . . . . . . bmse001258 4
24 . 1 43.9450 . . . . . . . . . . . bmse001258 4
25 . 1 43.6345 . . . . . . . . . . . bmse001258 4
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01
_Spectral_peak_list.Entry_ID bmse001258
_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 7
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small'
_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' . . 106.73 ppm . . . . . . bmse001258 5
2 . . H 1 'Full H' . . 16.67 ppm . . . . . . bmse001258 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 . . bmse001258 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 . . . bmse001258 5
2 . . . bmse001258 5
3 . . . bmse001258 5
4 . . . bmse001258 5
5 . . . bmse001258 5
6 . . . bmse001258 5
7 . . . bmse001258 5
8 . . . bmse001258 5
9 . . . bmse001258 5
10 . . . bmse001258 5
11 . . . bmse001258 5
12 . . . bmse001258 5
13 . . . bmse001258 5
14 . . . bmse001258 5
15 . . . bmse001258 5
16 . . . bmse001258 5
17 . . . bmse001258 5
18 . . . bmse001258 5
19 . . . bmse001258 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 . 53423.71 . 'relative height' bmse001258 5
2 . 53341.59 . 'relative height' bmse001258 5
3 . 50924.72 . 'relative height' bmse001258 5
4 . 59732.52 . 'relative height' bmse001258 5
5 . 48421.44 . 'relative height' bmse001258 5
6 . 63209.25 . 'relative height' bmse001258 5
7 . 57753.93 . 'relative height' bmse001258 5
8 . 89269.72 . 'relative height' bmse001258 5
9 . 68998.54 . 'relative height' bmse001258 5
10 . 121482.07 . 'relative height' bmse001258 5
11 . 61665.56 . 'relative height' bmse001258 5
12 . 56010.77 . 'relative height' bmse001258 5
13 . 66863.44 . 'relative height' bmse001258 5
14 . 248206.13 . 'relative height' bmse001258 5
15 . 73860.89 . 'relative height' bmse001258 5
16 . 65360.93 . 'relative height' bmse001258 5
17 . 61779.61 . 'relative height' bmse001258 5
18 . 39798.15 . 'relative height' bmse001258 5
19 . 49299.67 . 'relative height' bmse001258 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 . 1 120.0272 . . . . . . . . . . . bmse001258 5
1 . 2 7.1004 . . . . . . . . . . . bmse001258 5
2 . 1 118.6143 . . . . . . . . . . . bmse001258 5
2 . 2 7.0785 . . . . . . . . . . . bmse001258 5
3 . 1 117.5781 . . . . . . . . . . . bmse001258 5
3 . 2 7.0346 . . . . . . . . . . . bmse001258 5
4 . 1 116.0004 . . . . . . . . . . . bmse001258 5
4 . 2 7.0273 . . . . . . . . . . . bmse001258 5
5 . 1 115.4117 . . . . . . . . . . . bmse001258 5
5 . 2 6.9102 . . . . . . . . . . . bmse001258 5
6 . 1 112.4210 . . . . . . . . . . . bmse001258 5
6 . 2 6.8700 . . . . . . . . . . . bmse001258 5
7 . 1 112.1620 . . . . . . . . . . . bmse001258 5
7 . 2 6.8517 . . . . . . . . . . . bmse001258 5
8 . 1 84.8315 . . . . . . . . . . . bmse001258 5
8 . 2 3.2865 . . . . . . . . . . . bmse001258 5
9 . 1 80.5918 . . . . . . . . . . . bmse001258 5
9 . 2 2.7388 . . . . . . . . . . . bmse001258 5
10 . 1 77.9968 . . . . . . . . . . . bmse001258 5
10 . 2 3.1131 . . . . . . . . . . . bmse001258 5
11 . 1 70.1020 . . . . . . . . . . . bmse001258 5
11 . 2 2.6954 . . . . . . . . . . . bmse001258 5
12 . 1 69.9558 . . . . . . . . . . . bmse001258 5
12 . 2 2.8118 . . . . . . . . . . . bmse001258 5
13 . 1 69.8097 . . . . . . . . . . . bmse001258 5
13 . 2 2.8666 . . . . . . . . . . . bmse001258 5
14 . 1 62.1022 . . . . . . . . . . . bmse001258 5
14 . 2 4.5710 . . . . . . . . . . . bmse001258 5
15 . 1 61.1157 . . . . . . . . . . . bmse001258 5
15 . 2 3.3806 . . . . . . . . . . . bmse001258 5
16 . 1 61.0709 . . . . . . . . . . . bmse001258 5
16 . 2 3.1488 . . . . . . . . . . . bmse001258 5
17 . 1 43.6947 . . . . . . . . . . . bmse001258 5
17 . 2 4.6005 . . . . . . . . . . . bmse001258 5
18 . 1 135.9573 . . . . . . . . . . . bmse001258 5
18 . 2 7.5653 . . . . . . . . . . . bmse001258 5
19 . 1 135.1348 . . . . . . . . . . . bmse001258 5
19 . 2 7.5504 . . . . . . . . . . . bmse001258 5
stop_
save_