#########################
# 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 bmse001278
_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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 1
2 . . . bmse001278 1
3 . . . bmse001278 1
4 . . . bmse001278 1
5 . . . bmse001278 1
6 . . . bmse001278 1
7 . . . bmse001278 1
8 . . . bmse001278 1
9 . . . bmse001278 1
10 . . . bmse001278 1
11 . . . bmse001278 1
12 . . . bmse001278 1
13 . . . bmse001278 1
14 . . . bmse001278 1
15 . . . bmse001278 1
16 . . . bmse001278 1
17 . . . bmse001278 1
18 . . . bmse001278 1
19 . . . bmse001278 1
20 . . . bmse001278 1
21 . . . bmse001278 1
22 . . . bmse001278 1
23 . . . bmse001278 1
24 . . . bmse001278 1
25 . . . bmse001278 1
26 . . . bmse001278 1
27 . . . bmse001278 1
28 . . . bmse001278 1
29 . . . bmse001278 1
30 . . . bmse001278 1
31 . . . bmse001278 1
32 . . . bmse001278 1
33 . . . bmse001278 1
34 . . . bmse001278 1
35 . . . bmse001278 1
36 . . . bmse001278 1
37 . . . bmse001278 1
38 . . . bmse001278 1
39 . . . bmse001278 1
40 . . . bmse001278 1
41 . . . bmse001278 1
42 . . . bmse001278 1
43 . . . bmse001278 1
44 . . . bmse001278 1
45 . . . bmse001278 1
46 . . . bmse001278 1
47 . . . bmse001278 1
48 . . . bmse001278 1
49 . . . bmse001278 1
50 . . . bmse001278 1
51 . . . bmse001278 1
52 . . . bmse001278 1
53 . . . bmse001278 1
54 . . . bmse001278 1
55 . . . bmse001278 1
56 . . . bmse001278 1
57 . . . bmse001278 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 . 2.27 . 'relative height' bmse001278 1
2 . 2.31 . 'relative height' bmse001278 1
3 . 2.35 . 'relative height' bmse001278 1
4 . 2.92 . 'relative height' bmse001278 1
5 . 0.17 . 'relative height' bmse001278 1
6 . 1.49 . 'relative height' bmse001278 1
7 . 1.43 . 'relative height' bmse001278 1
8 . 1.71 . 'relative height' bmse001278 1
9 . 2.02 . 'relative height' bmse001278 1
10 . 3.10 . 'relative height' bmse001278 1
11 . 4.03 . 'relative height' bmse001278 1
12 . 3.96 . 'relative height' bmse001278 1
13 . 2.63 . 'relative height' bmse001278 1
14 . 0.20 . 'relative height' bmse001278 1
15 . 0.16 . 'relative height' bmse001278 1
16 . 0.18 . 'relative height' bmse001278 1
17 . 0.19 . 'relative height' bmse001278 1
18 . 0.24 . 'relative height' bmse001278 1
19 . 0.27 . 'relative height' bmse001278 1
20 . 2.66 . 'relative height' bmse001278 1
21 . 4.21 . 'relative height' bmse001278 1
22 . 4.25 . 'relative height' bmse001278 1
23 . 2.44 . 'relative height' bmse001278 1
24 . 1.42 . 'relative height' bmse001278 1
25 . 1.35 . 'relative height' bmse001278 1
26 . 1.39 . 'relative height' bmse001278 1
27 . 1.30 . 'relative height' bmse001278 1
28 . 1.31 . 'relative height' bmse001278 1
29 . 1.25 . 'relative height' bmse001278 1
30 . 0.18 . 'relative height' bmse001278 1
31 . 0.18 . 'relative height' bmse001278 1
32 . 0.27 . 'relative height' bmse001278 1
33 . 0.59 . 'relative height' bmse001278 1
34 . 0.52 . 'relative height' bmse001278 1
35 . 0.80 . 'relative height' bmse001278 1
36 . 0.51 . 'relative height' bmse001278 1
37 . 0.41 . 'relative height' bmse001278 1
38 . 0.48 . 'relative height' bmse001278 1
39 . 0.33 . 'relative height' bmse001278 1
40 . 0.46 . 'relative height' bmse001278 1
41 . 0.46 . 'relative height' bmse001278 1
42 . 0.49 . 'relative height' bmse001278 1
43 . 0.59 . 'relative height' bmse001278 1
44 . 15.00 . 'relative height' bmse001278 1
45 . 0.97 . 'relative height' bmse001278 1
46 . 0.97 . 'relative height' bmse001278 1
47 . 0.34 . 'relative height' bmse001278 1
48 . 0.54 . 'relative height' bmse001278 1
49 . 0.38 . 'relative height' bmse001278 1
50 . 0.37 . 'relative height' bmse001278 1
51 . 0.31 . 'relative height' bmse001278 1
52 . 0.39 . 'relative height' bmse001278 1
53 . 0.36 . 'relative height' bmse001278 1
54 . 0.33 . 'relative height' bmse001278 1
55 . 0.34 . 'relative height' bmse001278 1
56 . 0.40 . 'relative height' bmse001278 1
57 . 0.20 . 'relative height' bmse001278 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 6.9255 . . . . . . . . . . . bmse001278 1
2 . 1 6.9096 . . . . . . . . . . . bmse001278 1
3 . 1 6.5824 . . . . . . . . . . . bmse001278 1
4 . 1 6.4794 . . . . . . . . . . . bmse001278 1
5 . 1 6.1964 . . . . . . . . . . . bmse001278 1
6 . 1 6.1913 . . . . . . . . . . . bmse001278 1
7 . 1 6.1896 . . . . . . . . . . . bmse001278 1
8 . 1 6.1754 . . . . . . . . . . . bmse001278 1
9 . 1 6.1734 . . . . . . . . . . . bmse001278 1
10 . 1 6.1720 . . . . . . . . . . . bmse001278 1
11 . 1 6.1692 . . . . . . . . . . . bmse001278 1
12 . 1 6.1609 . . . . . . . . . . . bmse001278 1
13 . 1 6.1583 . . . . . . . . . . . bmse001278 1
14 . 1 6.1544 . . . . . . . . . . . bmse001278 1
15 . 1 5.9522 . . . . . . . . . . . bmse001278 1
16 . 1 5.9513 . . . . . . . . . . . bmse001278 1
17 . 1 5.9503 . . . . . . . . . . . bmse001278 1
18 . 1 5.9483 . . . . . . . . . . . bmse001278 1
19 . 1 5.9473 . . . . . . . . . . . bmse001278 1
20 . 1 5.9425 . . . . . . . . . . . bmse001278 1
21 . 1 5.9396 . . . . . . . . . . . bmse001278 1
22 . 1 5.9338 . . . . . . . . . . . bmse001278 1
23 . 1 5.9309 . . . . . . . . . . . bmse001278 1
24 . 1 5.5639 . . . . . . . . . . . bmse001278 1
25 . 1 5.5624 . . . . . . . . . . . bmse001278 1
26 . 1 5.5560 . . . . . . . . . . . bmse001278 1
27 . 1 5.5543 . . . . . . . . . . . bmse001278 1
28 . 1 4.0480 . . . . . . . . . . . bmse001278 1
29 . 1 4.0401 . . . . . . . . . . . bmse001278 1
30 . 1 3.8766 . . . . . . . . . . . bmse001278 1
31 . 1 3.7227 . . . . . . . . . . . bmse001278 1
32 . 1 2.8724 . . . . . . . . . . . bmse001278 1
33 . 1 2.8599 . . . . . . . . . . . bmse001278 1
34 . 1 2.8561 . . . . . . . . . . . bmse001278 1
35 . 1 2.8463 . . . . . . . . . . . bmse001278 1
36 . 1 2.8367 . . . . . . . . . . . bmse001278 1
37 . 1 2.8294 . . . . . . . . . . . bmse001278 1
38 . 1 2.8236 . . . . . . . . . . . bmse001278 1
39 . 1 2.5999 . . . . . . . . . . . bmse001278 1
40 . 1 2.5913 . . . . . . . . . . . bmse001278 1
41 . 1 2.5859 . . . . . . . . . . . bmse001278 1
42 . 1 2.5782 . . . . . . . . . . . bmse001278 1
43 . 1 2.5682 . . . . . . . . . . . bmse001278 1
44 . 1 2.5544 . . . . . . . . . . . bmse001278 1
45 . 1 2.5479 . . . . . . . . . . . bmse001278 1
46 . 1 2.5389 . . . . . . . . . . . bmse001278 1
47 . 1 2.5303 . . . . . . . . . . . bmse001278 1
48 . 1 2.5241 . . . . . . . . . . . bmse001278 1
49 . 1 2.5156 . . . . . . . . . . . bmse001278 1
50 . 1 2.2596 . . . . . . . . . . . bmse001278 1
51 . 1 2.2539 . . . . . . . . . . . bmse001278 1
52 . 1 2.2448 . . . . . . . . . . . bmse001278 1
53 . 1 2.2359 . . . . . . . . . . . bmse001278 1
54 . 1 2.2284 . . . . . . . . . . . bmse001278 1
55 . 1 2.2192 . . . . . . . . . . . bmse001278 1
56 . 1 2.2141 . . . . . . . . . . . bmse001278 1
57 . 1 2.2012 . . . . . . . . . . . bmse001278 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 bmse001278
_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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 2
2 . . . bmse001278 2
3 . . . bmse001278 2
4 . . . bmse001278 2
5 . . . bmse001278 2
6 . . . bmse001278 2
7 . . . bmse001278 2
8 . . . bmse001278 2
9 . . . bmse001278 2
10 . . . bmse001278 2
11 . . . bmse001278 2
12 . . . bmse001278 2
13 . . . bmse001278 2
14 . . . bmse001278 2
15 . . . bmse001278 2
16 . . . bmse001278 2
17 . . . bmse001278 2
18 . . . bmse001278 2
19 . . . bmse001278 2
20 . . . bmse001278 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 . 0.32 . 'relative height' bmse001278 2
2 . 0.54 . 'relative height' bmse001278 2
3 . 0.51 . 'relative height' bmse001278 2
4 . 0.51 . 'relative height' bmse001278 2
5 . 0.40 . 'relative height' bmse001278 2
6 . 0.56 . 'relative height' bmse001278 2
7 . 0.55 . 'relative height' bmse001278 2
8 . 0.49 . 'relative height' bmse001278 2
9 . 0.91 . 'relative height' bmse001278 2
10 . 0.92 . 'relative height' bmse001278 2
11 . 0.40 . 'relative height' bmse001278 2
12 . 0.93 . 'relative height' bmse001278 2
13 . 0.93 . 'relative height' bmse001278 2
14 . 1.03 . 'relative height' bmse001278 2
15 . 1.04 . 'relative height' bmse001278 2
16 . 0.96 . 'relative height' bmse001278 2
17 . 1.13 . 'relative height' bmse001278 2
18 . 0.91 . 'relative height' bmse001278 2
19 . 0.96 . 'relative height' bmse001278 2
20 . 0.93 . 'relative height' bmse001278 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 . 1 167.3312 . . . . . . . . . . . bmse001278 2
2 . 1 149.0197 . . . . . . . . . . . bmse001278 2
3 . 1 146.7422 . . . . . . . . . . . bmse001278 2
4 . 1 145.9068 . . . . . . . . . . . bmse001278 2
5 . 1 144.4290 . . . . . . . . . . . bmse001278 2
6 . 1 140.3469 . . . . . . . . . . . bmse001278 2
7 . 1 130.6348 . . . . . . . . . . . bmse001278 2
8 . 1 124.6256 . . . . . . . . . . . bmse001278 2
9 . 1 115.4784 . . . . . . . . . . . bmse001278 2
10 . 1 113.0708 . . . . . . . . . . . bmse001278 2
11 . 1 110.2456 . . . . . . . . . . . bmse001278 2
12 . 1 108.5048 . . . . . . . . . . . bmse001278 2
13 . 1 107.6545 . . . . . . . . . . . bmse001278 2
14 . 1 103.2041 . . . . . . . . . . . bmse001278 2
15 . 1 100.9195 . . . . . . . . . . . bmse001278 2
16 . 1 85.0742 . . . . . . . . . . . bmse001278 2
17 . 1 65.9470 . . . . . . . . . . . bmse001278 2
18 . 1 49.4458 . . . . . . . . . . . bmse001278 2
19 . 1 45.2819 . . . . . . . . . . . bmse001278 2
20 . 1 27.0062 . . . . . . . . . . . bmse001278 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 . . . . 20 167.3312 1 . 1 1 1 BMET001278 C20 . . . bmse001278 2
6 1 . . . . 11 140.3469 1 . 1 1 1 BMET001278 C11 . . . bmse001278 2
9 1 . . . . 2 115.4784 1 . 1 1 1 BMET001278 C2 . . . bmse001278 2
10 1 . . . . 3 113.0708 1 . 1 1 1 BMET001278 C3 . . . bmse001278 2
11 1 . . . . 16 110.2456 1 . 1 1 1 BMET001278 C16 . . . bmse001278 2
12 1 . . . . 6 108.5048 1 . 1 1 1 BMET001278 C6 . . . bmse001278 2
13 1 . . . . 7 107.6545 1 . 1 1 1 BMET001278 C7 . . . bmse001278 2
14 1 . . . . 9 103.2041 1 . 1 1 1 BMET001278 C9 . . . bmse001278 2
15 1 . . . . 8 100.9195 1 . 1 1 1 BMET001278 C8 . . . bmse001278 2
16 1 . . . . 18 85.0742 1 . 1 1 1 BMET001278 C18 . . . bmse001278 2
17 1 . . . . 17 65.9470 1 . 1 1 1 BMET001278 C17 . . . bmse001278 2
18 1 . . . . 5 49.4458 1 . 1 1 1 BMET001278 C5 . . . bmse001278 2
19 1 . . . . 1 45.2819 1 . 1 1 1 BMET001278 C1 . . . bmse001278 2
20 1 . . . . 4 27.0062 1 . 1 1 1 BMET001278 C4 . . . bmse001278 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 bmse001278
_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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 3
2 . . . bmse001278 3
3 . . . bmse001278 3
4 . . . bmse001278 3
5 . . . bmse001278 3
6 . . . bmse001278 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 12.59 . 'relative height' bmse001278 3
2 . 11.91 . 'relative height' bmse001278 3
3 . 12.05 . 'relative height' bmse001278 3
4 . 13.78 . 'relative height' bmse001278 3
5 . 13.72 . 'relative height' bmse001278 3
6 . 15.00 . 'relative height' bmse001278 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 . 1 115.4765 . . . . . . . . . . . bmse001278 3
2 . 1 113.0700 . . . . . . . . . . . bmse001278 3
3 . 1 108.5032 . . . . . . . . . . . bmse001278 3
4 . 1 107.6543 . . . . . . . . . . . bmse001278 3
5 . 1 85.0729 . . . . . . . . . . . bmse001278 3
6 . 1 65.9453 . . . . . . . . . . . bmse001278 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 bmse001278
_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 . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 4
2 . . . bmse001278 4
3 . . . bmse001278 4
4 . . . bmse001278 4
5 . . . bmse001278 4
6 . . . bmse001278 4
7 . . . bmse001278 4
8 . . . bmse001278 4
9 . . . bmse001278 4
10 . . . bmse001278 4
11 . . . bmse001278 4
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Peak_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Intensity_val_err
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 . 7.45 . 'relative height' bmse001278 4
2 . 7.07 . 'relative height' bmse001278 4
3 . 7.11 . 'relative height' bmse001278 4
4 . 8.74 . 'relative height' bmse001278 4
5 . -8.33 . 'relative height' bmse001278 4
6 . -8.89 . 'relative height' bmse001278 4
7 . 8.54 . 'relative height' bmse001278 4
8 . 9.42 . 'relative height' bmse001278 4
9 . -11.65 . 'relative height' bmse001278 4
10 . 15.00 . 'relative height' bmse001278 4
11 . -9.93 . 'relative height' bmse001278 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 . 1 115.4763 . . . . . . . . . . . bmse001278 4
2 . 1 113.0700 . . . . . . . . . . . bmse001278 4
3 . 1 108.5030 . . . . . . . . . . . bmse001278 4
4 . 1 107.6551 . . . . . . . . . . . bmse001278 4
5 . 1 103.2041 . . . . . . . . . . . bmse001278 4
6 . 1 100.9198 . . . . . . . . . . . bmse001278 4
7 . 1 85.0733 . . . . . . . . . . . bmse001278 4
8 . 1 65.9453 . . . . . . . . . . . bmse001278 4
9 . 1 49.4465 . . . . . . . . . . . bmse001278 4
10 . 1 45.2831 . . . . . . . . . . . bmse001278 4
11 . 1 27.0074 . . . . . . . . . . . bmse001278 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 bmse001278
_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 . . . . . . bmse001278 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001278 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 . . bmse001278 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 . . . bmse001278 5
2 . . . bmse001278 5
3 . . . bmse001278 5
4 . . . bmse001278 5
5 . . . bmse001278 5
6 . . . bmse001278 5
7 . . . bmse001278 5
8 . . . bmse001278 5
9 . . . bmse001278 5
10 . . . bmse001278 5
11 . . . bmse001278 5
12 . . . bmse001278 5
13 . . . bmse001278 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 . 200031.36 . 'relative height' bmse001278 5
2 . 202294.49 . 'relative height' bmse001278 5
3 . 208137.61 . 'relative height' bmse001278 5
4 . 299555.10 . 'relative height' bmse001278 5
5 . 392419.62 . 'relative height' bmse001278 5
6 . 455437.55 . 'relative height' bmse001278 5
7 . 328517.71 . 'relative height' bmse001278 5
8 . 239146.25 . 'relative height' bmse001278 5
9 . 121062.70 . 'relative height' bmse001278 5
10 . 185135.77 . 'relative height' bmse001278 5
11 . 762314.80 . 'relative height' bmse001278 5
12 . 103175.56 . 'relative height' bmse001278 5
13 . 101381.30 . 'relative height' bmse001278 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 . 1 115.4709 . . . . . . . . . . . bmse001278 5
1 . 2 6.1759 . . . . . . . . . . . bmse001278 5
2 . 1 113.0662 . . . . . . . . . . . bmse001278 5
2 . 2 6.9094 . . . . . . . . . . . bmse001278 5
3 . 1 108.5398 . . . . . . . . . . . bmse001278 5
3 . 2 6.5731 . . . . . . . . . . . bmse001278 5
4 . 1 107.6439 . . . . . . . . . . . bmse001278 5
4 . 2 6.4673 . . . . . . . . . . . bmse001278 5
5 . 1 103.2590 . . . . . . . . . . . bmse001278 5
5 . 2 6.1566 . . . . . . . . . . . bmse001278 5
6 . 1 100.9486 . . . . . . . . . . . bmse001278 5
6 . 2 5.9292 . . . . . . . . . . . bmse001278 5
7 . 1 85.1133 . . . . . . . . . . . bmse001278 5
7 . 2 5.5476 . . . . . . . . . . . bmse001278 5
8 . 1 66.0118 . . . . . . . . . . . bmse001278 5
8 . 2 4.0400 . . . . . . . . . . . bmse001278 5
9 . 1 49.3347 . . . . . . . . . . . bmse001278 5
9 . 2 2.5444 . . . . . . . . . . . bmse001278 5
10 . 1 49.3991 . . . . . . . . . . . bmse001278 5
10 . 2 2.8414 . . . . . . . . . . . bmse001278 5
11 . 1 45.1484 . . . . . . . . . . . bmse001278 5
11 . 2 2.5444 . . . . . . . . . . . bmse001278 5
12 . 1 27.0504 . . . . . . . . . . . bmse001278 5
12 . 2 2.2273 . . . . . . . . . . . bmse001278 5
13 . 1 27.0490 . . . . . . . . . . . bmse001278 5
13 . 2 2.5642 . . . . . . . . . . . bmse001278 5
stop_
save_