#########################
# 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 bmse001233
_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 . . . . . . bmse001233 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 . . bmse001233 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 . . . bmse001233 1
2 . . . bmse001233 1
3 . . . bmse001233 1
4 . . . bmse001233 1
5 . . . bmse001233 1
6 . . . bmse001233 1
7 . . . bmse001233 1
8 . . . bmse001233 1
9 . . . bmse001233 1
10 . . . bmse001233 1
11 . . . bmse001233 1
12 . . . bmse001233 1
13 . . . bmse001233 1
14 . . . bmse001233 1
15 . . . bmse001233 1
16 . . . bmse001233 1
17 . . . bmse001233 1
18 . . . bmse001233 1
19 . . . bmse001233 1
20 . . . bmse001233 1
21 . . . bmse001233 1
22 . . . bmse001233 1
23 . . . bmse001233 1
24 . . . bmse001233 1
25 . . . bmse001233 1
26 . . . bmse001233 1
27 . . . bmse001233 1
28 . . . bmse001233 1
29 . . . bmse001233 1
30 . . . bmse001233 1
31 . . . bmse001233 1
32 . . . bmse001233 1
33 . . . bmse001233 1
34 . . . bmse001233 1
35 . . . bmse001233 1
36 . . . bmse001233 1
37 . . . bmse001233 1
38 . . . bmse001233 1
39 . . . bmse001233 1
40 . . . bmse001233 1
41 . . . bmse001233 1
42 . . . bmse001233 1
43 . . . bmse001233 1
44 . . . bmse001233 1
45 . . . bmse001233 1
46 . . . bmse001233 1
47 . . . bmse001233 1
48 . . . bmse001233 1
49 . . . bmse001233 1
50 . . . bmse001233 1
51 . . . bmse001233 1
52 . . . bmse001233 1
53 . . . bmse001233 1
54 . . . bmse001233 1
55 . . . bmse001233 1
56 . . . bmse001233 1
57 . . . bmse001233 1
58 . . . bmse001233 1
59 . . . bmse001233 1
60 . . . bmse001233 1
61 . . . bmse001233 1
62 . . . bmse001233 1
63 . . . bmse001233 1
64 . . . bmse001233 1
65 . . . bmse001233 1
66 . . . bmse001233 1
67 . . . bmse001233 1
68 . . . bmse001233 1
69 . . . bmse001233 1
70 . . . bmse001233 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 . 3.67 . 'relative height' bmse001233 1
2 . 3.88 . 'relative height' bmse001233 1
3 . 2.72 . 'relative height' bmse001233 1
4 . 2.48 . 'relative height' bmse001233 1
5 . 0.16 . 'relative height' bmse001233 1
6 . 0.43 . 'relative height' bmse001233 1
7 . 0.43 . 'relative height' bmse001233 1
8 . 0.17 . 'relative height' bmse001233 1
9 . 0.41 . 'relative height' bmse001233 1
10 . 0.42 . 'relative height' bmse001233 1
11 . 0.33 . 'relative height' bmse001233 1
12 . 1.11 . 'relative height' bmse001233 1
13 . 0.42 . 'relative height' bmse001233 1
14 . 1.16 . 'relative height' bmse001233 1
15 . 1.17 . 'relative height' bmse001233 1
16 . 0.44 . 'relative height' bmse001233 1
17 . 1.16 . 'relative height' bmse001233 1
18 . 0.37 . 'relative height' bmse001233 1
19 . 10.28 . 'relative height' bmse001233 1
20 . 10.36 . 'relative height' bmse001233 1
21 . 0.33 . 'relative height' bmse001233 1
22 . 0.45 . 'relative height' bmse001233 1
23 . 0.47 . 'relative height' bmse001233 1
24 . 0.53 . 'relative height' bmse001233 1
25 . 0.54 . 'relative height' bmse001233 1
26 . 0.51 . 'relative height' bmse001233 1
27 . 0.47 . 'relative height' bmse001233 1
28 . 0.42 . 'relative height' bmse001233 1
29 . 0.41 . 'relative height' bmse001233 1
30 . 0.54 . 'relative height' bmse001233 1
31 . 0.52 . 'relative height' bmse001233 1
32 . 0.59 . 'relative height' bmse001233 1
33 . 0.61 . 'relative height' bmse001233 1
34 . 0.55 . 'relative height' bmse001233 1
35 . 0.50 . 'relative height' bmse001233 1
36 . 0.42 . 'relative height' bmse001233 1
37 . 0.68 . 'relative height' bmse001233 1
38 . 0.73 . 'relative height' bmse001233 1
39 . 0.86 . 'relative height' bmse001233 1
40 . 0.72 . 'relative height' bmse001233 1
41 . 0.80 . 'relative height' bmse001233 1
42 . 0.86 . 'relative height' bmse001233 1
43 . 0.95 . 'relative height' bmse001233 1
44 . 0.77 . 'relative height' bmse001233 1
45 . 0.32 . 'relative height' bmse001233 1
46 . 0.28 . 'relative height' bmse001233 1
47 . 0.84 . 'relative height' bmse001233 1
48 . 0.74 . 'relative height' bmse001233 1
49 . 0.84 . 'relative height' bmse001233 1
50 . 0.78 . 'relative height' bmse001233 1
51 . 0.42 . 'relative height' bmse001233 1
52 . 0.42 . 'relative height' bmse001233 1
53 . 0.54 . 'relative height' bmse001233 1
54 . 0.44 . 'relative height' bmse001233 1
55 . 1.05 . 'relative height' bmse001233 1
56 . 0.92 . 'relative height' bmse001233 1
57 . 0.79 . 'relative height' bmse001233 1
58 . 0.74 . 'relative height' bmse001233 1
59 . 0.37 . 'relative height' bmse001233 1
60 . 0.33 . 'relative height' bmse001233 1
61 . 0.59 . 'relative height' bmse001233 1
62 . 0.60 . 'relative height' bmse001233 1
63 . 0.92 . 'relative height' bmse001233 1
64 . 0.88 . 'relative height' bmse001233 1
65 . 0.40 . 'relative height' bmse001233 1
66 . 0.37 . 'relative height' bmse001233 1
67 . 0.11 . 'relative height' bmse001233 1
68 . 15.00 . 'relative height' bmse001233 1
69 . 10.61 . 'relative height' bmse001233 1
70 . 10.48 . 'relative height' bmse001233 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 6.7104 . . . . . . . . . . . bmse001233 1
2 . 1 6.6907 . . . . . . . . . . . bmse001233 1
3 . 1 6.2644 . . . . . . . . . . . bmse001233 1
4 . 1 6.2447 . . . . . . . . . . . bmse001233 1
5 . 1 4.8199 . . . . . . . . . . . bmse001233 1
6 . 1 4.8175 . . . . . . . . . . . bmse001233 1
7 . 1 4.8147 . . . . . . . . . . . bmse001233 1
8 . 1 4.8123 . . . . . . . . . . . bmse001233 1
9 . 1 4.7949 . . . . . . . . . . . bmse001233 1
10 . 1 4.7921 . . . . . . . . . . . bmse001233 1
11 . 1 2.4631 . . . . . . . . . . . bmse001233 1
12 . 1 2.4492 . . . . . . . . . . . bmse001233 1
13 . 1 2.4386 . . . . . . . . . . . bmse001233 1
14 . 1 2.4353 . . . . . . . . . . . bmse001233 1
15 . 1 2.4248 . . . . . . . . . . . bmse001233 1
16 . 1 2.4216 . . . . . . . . . . . bmse001233 1
17 . 1 2.4110 . . . . . . . . . . . bmse001233 1
18 . 1 2.3972 . . . . . . . . . . . bmse001233 1
19 . 1 2.1370 . . . . . . . . . . . bmse001233 1
20 . 1 2.1343 . . . . . . . . . . . bmse001233 1
21 . 1 2.0594 . . . . . . . . . . . bmse001233 1
22 . 1 2.0548 . . . . . . . . . . . bmse001233 1
23 . 1 2.0525 . . . . . . . . . . . bmse001233 1
24 . 1 2.0506 . . . . . . . . . . . bmse001233 1
25 . 1 2.0479 . . . . . . . . . . . bmse001233 1
26 . 1 2.0462 . . . . . . . . . . . bmse001233 1
27 . 1 2.0437 . . . . . . . . . . . bmse001233 1
28 . 1 2.0390 . . . . . . . . . . . bmse001233 1
29 . 1 2.0336 . . . . . . . . . . . bmse001233 1
30 . 1 2.0288 . . . . . . . . . . . bmse001233 1
31 . 1 2.0268 . . . . . . . . . . . bmse001233 1
32 . 1 2.0243 . . . . . . . . . . . bmse001233 1
33 . 1 2.0222 . . . . . . . . . . . bmse001233 1
34 . 1 2.0200 . . . . . . . . . . . bmse001233 1
35 . 1 2.0177 . . . . . . . . . . . bmse001233 1
36 . 1 2.0130 . . . . . . . . . . . bmse001233 1
37 . 1 1.9291 . . . . . . . . . . . bmse001233 1
38 . 1 1.9245 . . . . . . . . . . . bmse001233 1
39 . 1 1.9215 . . . . . . . . . . . bmse001233 1
40 . 1 1.9169 . . . . . . . . . . . bmse001233 1
41 . 1 1.9021 . . . . . . . . . . . bmse001233 1
42 . 1 1.8974 . . . . . . . . . . . bmse001233 1
43 . 1 1.8945 . . . . . . . . . . . bmse001233 1
44 . 1 1.8899 . . . . . . . . . . . bmse001233 1
45 . 1 1.8638 . . . . . . . . . . . bmse001233 1
46 . 1 1.8568 . . . . . . . . . . . bmse001233 1
47 . 1 1.8396 . . . . . . . . . . . bmse001233 1
48 . 1 1.8326 . . . . . . . . . . . bmse001233 1
49 . 1 1.8165 . . . . . . . . . . . bmse001233 1
50 . 1 1.8097 . . . . . . . . . . . bmse001233 1
51 . 1 1.7924 . . . . . . . . . . . bmse001233 1
52 . 1 1.7857 . . . . . . . . . . . bmse001233 1
53 . 1 1.7416 . . . . . . . . . . . bmse001233 1
54 . 1 1.7338 . . . . . . . . . . . bmse001233 1
55 . 1 1.7158 . . . . . . . . . . . bmse001233 1
56 . 1 1.7081 . . . . . . . . . . . bmse001233 1
57 . 1 1.6910 . . . . . . . . . . . bmse001233 1
58 . 1 1.6833 . . . . . . . . . . . bmse001233 1
59 . 1 1.6652 . . . . . . . . . . . bmse001233 1
60 . 1 1.6576 . . . . . . . . . . . bmse001233 1
61 . 1 1.5508 . . . . . . . . . . . bmse001233 1
62 . 1 1.5417 . . . . . . . . . . . bmse001233 1
63 . 1 1.5242 . . . . . . . . . . . bmse001233 1
64 . 1 1.5151 . . . . . . . . . . . bmse001233 1
65 . 1 1.4978 . . . . . . . . . . . bmse001233 1
66 . 1 1.4888 . . . . . . . . . . . bmse001233 1
67 . 1 1.3487 . . . . . . . . . . . bmse001233 1
68 . 1 1.3335 . . . . . . . . . . . bmse001233 1
69 . 1 1.2890 . . . . . . . . . . . bmse001233 1
70 . 1 1.2752 . . . . . . . . . . . bmse001233 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 bmse001233
_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 . . . . . . bmse001233 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 . . bmse001233 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 . . . bmse001233 2
2 . . . bmse001233 2
3 . . . bmse001233 2
4 . . . bmse001233 2
5 . . . bmse001233 2
6 . . . bmse001233 2
7 . . . bmse001233 2
8 . . . bmse001233 2
9 . . . bmse001233 2
10 . . . bmse001233 2
11 . . . bmse001233 2
12 . . . bmse001233 2
13 . . . bmse001233 2
14 . . . bmse001233 2
15 . . . bmse001233 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 . 2.51 . 'relative height' bmse001233 2
2 . 3.10 . 'relative height' bmse001233 2
3 . 5.48 . 'relative height' bmse001233 2
4 . 3.12 . 'relative height' bmse001233 2
5 . 2.14 . 'relative height' bmse001233 2
6 . 5.94 . 'relative height' bmse001233 2
7 . 8.22 . 'relative height' bmse001233 2
8 . 7.11 . 'relative height' bmse001233 2
9 . 4.41 . 'relative height' bmse001233 2
10 . 6.06 . 'relative height' bmse001233 2
11 . 6.52 . 'relative height' bmse001233 2
12 . 5.51 . 'relative height' bmse001233 2
13 . 4.67 . 'relative height' bmse001233 2
14 . 4.81 . 'relative height' bmse001233 2
15 . 7.90 . 'relative height' bmse001233 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 . 1 186.3356 . . . . . . . . . . . bmse001233 2
2 . 1 177.6249 . . . . . . . . . . . bmse001233 2
3 . 1 154.8988 . . . . . . . . . . . bmse001233 2
4 . 1 150.9470 . . . . . . . . . . . bmse001233 2
5 . 1 128.7368 . . . . . . . . . . . bmse001233 2
6 . 1 125.8925 . . . . . . . . . . . bmse001233 2
7 . 1 81.3968 . . . . . . . . . . . bmse001233 2
8 . 1 53.5044 . . . . . . . . . . . bmse001233 2
9 . 1 41.3487 . . . . . . . . . . . bmse001233 2
10 . 1 41.0136 . . . . . . . . . . . bmse001233 2
11 . 1 37.8204 . . . . . . . . . . . bmse001233 2
12 . 1 25.1470 . . . . . . . . . . . bmse001233 2
13 . 1 23.0718 . . . . . . . . . . . bmse001233 2
14 . 1 12.5102 . . . . . . . . . . . bmse001233 2
15 . 1 10.9286 . . . . . . . . . . . bmse001233 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 . . . . 11 186.3356 1 . 1 1 1 BMET001233 C11 . . . bmse001233 2
2 1 . . . . 14 177.6249 1 . 1 1 1 BMET001233 C14 . . . bmse001233 2
3 1 . . . . 5 154.8988 1 . 1 1 1 BMET001233 C5 . . . bmse001233 2
4 1 . . . . 12 150.9470 1 . 1 1 1 BMET001233 C12 . . . bmse001233 2
5 1 . . . . 9 128.7368 1 . 1 1 1 BMET001233 C9 . . . bmse001233 2
6 1 . . . . 7 125.8925 1 . 1 1 1 BMET001233 C7 . . . bmse001233 2
7 1 . . . . 13 81.3968 1 . 1 1 1 BMET001233 C13 . . . bmse001233 2
8 1 . . . . 10 53.5044 1 . 1 1 1 BMET001233 C10 . . . bmse001233 2
9 1 . . . . 15 41.3487 1 . 1 1 1 BMET001233 C15 . . . bmse001233 2
10 1 . . . . 8 41.0136 1 . 1 1 1 BMET001233 C8 . . . bmse001233 2
11 1 . . . . 6 37.8204 1 . 1 1 1 BMET001233 C6 . . . bmse001233 2
12 1 . . . . 3 25.1470 1 . 1 1 1 BMET001233 C3 . . . bmse001233 2
13 1 . . . . 4 23.0718 1 . 1 1 1 BMET001233 C4 . . . bmse001233 2
14 1 . . . . 1 12.5102 1 . 1 1 1 BMET001233 C1 . . . bmse001233 2
15 1 . . . . 2 10.9286 1 . 1 1 1 BMET001233 C2 . . . bmse001233 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 bmse001233
_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 . . . . . . bmse001233 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 . . bmse001233 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 . . . bmse001233 3
2 . . . bmse001233 3
3 . . . bmse001233 3
4 . . . bmse001233 3
5 . . . bmse001233 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 . 11.23 . 'relative height' bmse001233 3
2 . 12.70 . 'relative height' bmse001233 3
3 . 15.00 . 'relative height' bmse001233 3
4 . 12.16 . 'relative height' bmse001233 3
5 . 12.91 . 'relative height' bmse001233 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 . 1 154.8841 . . . . . . . . . . . bmse001233 3
2 . 1 125.8837 . . . . . . . . . . . bmse001233 3
3 . 1 81.3830 . . . . . . . . . . . bmse001233 3
4 . 1 53.4960 . . . . . . . . . . . bmse001233 3
5 . 1 41.0012 . . . . . . . . . . . bmse001233 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 bmse001233
_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 . . . . . . bmse001233 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 . . bmse001233 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 . . . bmse001233 4
2 . . . bmse001233 4
3 . . . bmse001233 4
4 . . . bmse001233 4
5 . . . bmse001233 4
6 . . . bmse001233 4
7 . . . bmse001233 4
8 . . . bmse001233 4
9 . . . bmse001233 4
10 . . . bmse001233 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 . 8.87 . 'relative height' bmse001233 4
2 . 10.04 . 'relative height' bmse001233 4
3 . 12.18 . 'relative height' bmse001233 4
4 . 9.00 . 'relative height' bmse001233 4
5 . 9.82 . 'relative height' bmse001233 4
6 . -9.70 . 'relative height' bmse001233 4
7 . 15.00 . 'relative height' bmse001233 4
8 . -8.96 . 'relative height' bmse001233 4
9 . 14.37 . 'relative height' bmse001233 4
10 . 11.60 . 'relative height' bmse001233 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 . 1 154.8914 . . . . . . . . . . . bmse001233 4
2 . 1 125.8910 . . . . . . . . . . . bmse001233 4
3 . 1 81.3903 . . . . . . . . . . . bmse001233 4
4 . 1 53.5032 . . . . . . . . . . . bmse001233 4
5 . 1 41.0084 . . . . . . . . . . . bmse001233 4
6 . 1 37.8149 . . . . . . . . . . . bmse001233 4
7 . 1 25.1392 . . . . . . . . . . . bmse001233 4
8 . 1 23.0657 . . . . . . . . . . . bmse001233 4
9 . 1 12.5070 . . . . . . . . . . . bmse001233 4
10 . 1 10.9245 . . . . . . . . . . . bmse001233 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 bmse001233
_Spectral_peak_list.ID 5
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 6
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
_Spectral_peak_list.Text_data_format .
_Spectral_peak_list.Text_data .
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001233 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001233 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 . . bmse001233 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 . . . bmse001233 5
2 . . . bmse001233 5
3 . . . bmse001233 5
4 . . . bmse001233 5
5 . . . bmse001233 5
6 . . . bmse001233 5
7 . . . bmse001233 5
8 . . . bmse001233 5
9 . . . bmse001233 5
10 . . . bmse001233 5
11 . . . bmse001233 5
12 . . . bmse001233 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 . 52826.84 . 'relative height' bmse001233 5
2 . 133626.16 . 'relative height' bmse001233 5
3 . 223889.79 . 'relative height' bmse001233 5
4 . 99600.98 . 'relative height' bmse001233 5
5 . 115361.37 . 'relative height' bmse001233 5
6 . 93356.08 . 'relative height' bmse001233 5
7 . 165017.88 . 'relative height' bmse001233 5
8 . 647734.81 . 'relative height' bmse001233 5
9 . 54153.96 . 'relative height' bmse001233 5
10 . 92755.48 . 'relative height' bmse001233 5
11 . 374341.98 . 'relative height' bmse001233 5
12 . 248748.90 . 'relative height' bmse001233 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 . 1 154.6099 . . . . . . . . . . . bmse001233 5
1 . 2 6.6980 . . . . . . . . . . . bmse001233 5
2 . 1 125.8500 . . . . . . . . . . . bmse001233 5
2 . 2 6.2570 . . . . . . . . . . . bmse001233 5
3 . 1 81.3281 . . . . . . . . . . . bmse001233 5
3 . 2 4.8078 . . . . . . . . . . . bmse001233 5
4 . 1 53.4259 . . . . . . . . . . . bmse001233 5
4 . 2 1.8234 . . . . . . . . . . . bmse001233 5
5 . 1 40.9804 . . . . . . . . . . . bmse001233 5
5 . 2 2.4365 . . . . . . . . . . . bmse001233 5
6 . 1 37.6015 . . . . . . . . . . . bmse001233 5
6 . 2 1.5308 . . . . . . . . . . . bmse001233 5
7 . 1 37.6015 . . . . . . . . . . . bmse001233 5
7 . 2 1.9178 . . . . . . . . . . . bmse001233 5
8 . 1 25.0388 . . . . . . . . . . . bmse001233 5
8 . 2 1.3352 . . . . . . . . . . . bmse001233 5
9 . 1 22.9594 . . . . . . . . . . . bmse001233 5
9 . 2 1.7009 . . . . . . . . . . . bmse001233 5
10 . 1 23.0461 . . . . . . . . . . . bmse001233 5
10 . 2 2.0411 . . . . . . . . . . . bmse001233 5
11 . 1 12.6494 . . . . . . . . . . . bmse001233 5
11 . 2 1.2842 . . . . . . . . . . . bmse001233 5
12 . 1 10.8299 . . . . . . . . . . . bmse001233 5
12 . 2 2.1389 . . . . . . . . . . . bmse001233 5
stop_
save_