#########################
# 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 bmse001251
_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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 1
2 . . . bmse001251 1
3 . . . bmse001251 1
4 . . . bmse001251 1
5 . . . bmse001251 1
6 . . . bmse001251 1
7 . . . bmse001251 1
8 . . . bmse001251 1
9 . . . bmse001251 1
10 . . . bmse001251 1
11 . . . bmse001251 1
12 . . . bmse001251 1
13 . . . bmse001251 1
14 . . . bmse001251 1
15 . . . bmse001251 1
16 . . . bmse001251 1
17 . . . bmse001251 1
18 . . . bmse001251 1
19 . . . bmse001251 1
20 . . . bmse001251 1
21 . . . bmse001251 1
22 . . . bmse001251 1
23 . . . bmse001251 1
24 . . . bmse001251 1
25 . . . bmse001251 1
26 . . . bmse001251 1
27 . . . bmse001251 1
28 . . . bmse001251 1
29 . . . bmse001251 1
30 . . . bmse001251 1
31 . . . bmse001251 1
32 . . . bmse001251 1
33 . . . bmse001251 1
34 . . . bmse001251 1
35 . . . bmse001251 1
36 . . . bmse001251 1
37 . . . bmse001251 1
38 . . . bmse001251 1
39 . . . bmse001251 1
40 . . . bmse001251 1
41 . . . bmse001251 1
42 . . . bmse001251 1
43 . . . bmse001251 1
44 . . . bmse001251 1
45 . . . bmse001251 1
46 . . . bmse001251 1
47 . . . bmse001251 1
48 . . . bmse001251 1
49 . . . bmse001251 1
50 . . . bmse001251 1
51 . . . bmse001251 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 . 0.84 . 'relative height' bmse001251 1
2 . 0.92 . 'relative height' bmse001251 1
3 . 1.75 . 'relative height' bmse001251 1
4 . 0.13 . 'relative height' bmse001251 1
5 . 0.12 . 'relative height' bmse001251 1
6 . 1.60 . 'relative height' bmse001251 1
7 . 2.38 . 'relative height' bmse001251 1
8 . 2.00 . 'relative height' bmse001251 1
9 . 2.74 . 'relative height' bmse001251 1
10 . 2.80 . 'relative height' bmse001251 1
11 . 3.08 . 'relative height' bmse001251 1
12 . 2.75 . 'relative height' bmse001251 1
13 . 2.46 . 'relative height' bmse001251 1
14 . 1.45 . 'relative height' bmse001251 1
15 . 0.15 . 'relative height' bmse001251 1
16 . 0.22 . 'relative height' bmse001251 1
17 . 0.27 . 'relative height' bmse001251 1
18 . 0.28 . 'relative height' bmse001251 1
19 . 0.28 . 'relative height' bmse001251 1
20 . 0.16 . 'relative height' bmse001251 1
21 . 0.13 . 'relative height' bmse001251 1
22 . 0.24 . 'relative height' bmse001251 1
23 . 0.32 . 'relative height' bmse001251 1
24 . 0.25 . 'relative height' bmse001251 1
25 . 0.15 . 'relative height' bmse001251 1
26 . 14.05 . 'relative height' bmse001251 1
27 . 15.00 . 'relative height' bmse001251 1
28 . 0.33 . 'relative height' bmse001251 1
29 . 0.40 . 'relative height' bmse001251 1
30 . 0.35 . 'relative height' bmse001251 1
31 . 0.33 . 'relative height' bmse001251 1
32 . 0.37 . 'relative height' bmse001251 1
33 . 0.45 . 'relative height' bmse001251 1
34 . 9.91 . 'relative height' bmse001251 1
35 . 0.50 . 'relative height' bmse001251 1
36 . 0.29 . 'relative height' bmse001251 1
37 . 0.34 . 'relative height' bmse001251 1
38 . 0.33 . 'relative height' bmse001251 1
39 . 0.40 . 'relative height' bmse001251 1
40 . 0.25 . 'relative height' bmse001251 1
41 . 0.25 . 'relative height' bmse001251 1
42 . 0.18 . 'relative height' bmse001251 1
43 . 2.65 . 'relative height' bmse001251 1
44 . 2.83 . 'relative height' bmse001251 1
45 . 0.29 . 'relative height' bmse001251 1
46 . 5.51 . 'relative height' bmse001251 1
47 . 0.15 . 'relative height' bmse001251 1
48 . 0.13 . 'relative height' bmse001251 1
49 . 0.15 . 'relative height' bmse001251 1
50 . 0.16 . 'relative height' bmse001251 1
51 . 5.44 . 'relative height' bmse001251 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 7.6330 . . . . . . . . . . . bmse001251 1
2 . 1 7.6164 . . . . . . . . . . . bmse001251 1
3 . 1 7.3070 . . . . . . . . . . . bmse001251 1
4 . 1 7.2998 . . . . . . . . . . . bmse001251 1
5 . 1 7.2977 . . . . . . . . . . . bmse001251 1
6 . 1 7.2903 . . . . . . . . . . . bmse001251 1
7 . 1 7.2828 . . . . . . . . . . . bmse001251 1
8 . 1 6.6036 . . . . . . . . . . . bmse001251 1
9 . 1 6.3713 . . . . . . . . . . . bmse001251 1
10 . 1 5.8591 . . . . . . . . . . . bmse001251 1
11 . 1 5.8562 . . . . . . . . . . . bmse001251 1
12 . 1 5.8228 . . . . . . . . . . . bmse001251 1
13 . 1 5.8199 . . . . . . . . . . . bmse001251 1
14 . 1 5.1802 . . . . . . . . . . . bmse001251 1
15 . 1 4.1616 . . . . . . . . . . . bmse001251 1
16 . 1 4.1447 . . . . . . . . . . . bmse001251 1
17 . 1 4.1378 . . . . . . . . . . . bmse001251 1
18 . 1 4.1275 . . . . . . . . . . . bmse001251 1
19 . 1 4.1226 . . . . . . . . . . . bmse001251 1
20 . 1 4.0973 . . . . . . . . . . . bmse001251 1
21 . 1 4.0580 . . . . . . . . . . . bmse001251 1
22 . 1 4.0460 . . . . . . . . . . . bmse001251 1
23 . 1 4.0337 . . . . . . . . . . . bmse001251 1
24 . 1 4.0215 . . . . . . . . . . . bmse001251 1
25 . 1 4.0092 . . . . . . . . . . . bmse001251 1
26 . 1 3.9841 . . . . . . . . . . . bmse001251 1
27 . 1 3.9143 . . . . . . . . . . . bmse001251 1
28 . 1 3.4103 . . . . . . . . . . . bmse001251 1
29 . 1 3.3937 . . . . . . . . . . . bmse001251 1
30 . 1 3.3833 . . . . . . . . . . . bmse001251 1
31 . 1 3.3669 . . . . . . . . . . . bmse001251 1
32 . 1 3.2629 . . . . . . . . . . . bmse001251 1
33 . 1 3.2481 . . . . . . . . . . . bmse001251 1
34 . 1 3.2304 . . . . . . . . . . . bmse001251 1
35 . 1 3.2122 . . . . . . . . . . . bmse001251 1
36 . 1 3.0604 . . . . . . . . . . . bmse001251 1
37 . 1 3.0436 . . . . . . . . . . . bmse001251 1
38 . 1 3.0383 . . . . . . . . . . . bmse001251 1
39 . 1 3.0225 . . . . . . . . . . . bmse001251 1
40 . 1 3.0073 . . . . . . . . . . . bmse001251 1
41 . 1 3.0019 . . . . . . . . . . . bmse001251 1
42 . 1 2.9851 . . . . . . . . . . . bmse001251 1
43 . 1 2.8755 . . . . . . . . . . . bmse001251 1
44 . 1 2.8690 . . . . . . . . . . . bmse001251 1
45 . 1 1.9039 . . . . . . . . . . . bmse001251 1
46 . 1 1.2187 . . . . . . . . . . . bmse001251 1
47 . 1 1.2135 . . . . . . . . . . . bmse001251 1
48 . 1 1.2123 . . . . . . . . . . . bmse001251 1
49 . 1 1.2113 . . . . . . . . . . . bmse001251 1
50 . 1 1.2103 . . . . . . . . . . . bmse001251 1
51 . 1 1.2065 . . . . . . . . . . . bmse001251 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 bmse001251
_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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 2
2 . . . bmse001251 2
3 . . . bmse001251 2
4 . . . bmse001251 2
5 . . . bmse001251 2
6 . . . bmse001251 2
7 . . . bmse001251 2
8 . . . bmse001251 2
9 . . . bmse001251 2
10 . . . bmse001251 2
11 . . . bmse001251 2
12 . . . bmse001251 2
13 . . . bmse001251 2
14 . . . bmse001251 2
15 . . . bmse001251 2
16 . . . bmse001251 2
17 . . . bmse001251 2
18 . . . bmse001251 2
19 . . . bmse001251 2
20 . . . bmse001251 2
21 . . . bmse001251 2
22 . . . bmse001251 2
23 . . . bmse001251 2
24 . . . bmse001251 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 . 0.48 . 'relative height' bmse001251 2
2 . 0.67 . 'relative height' bmse001251 2
3 . 0.65 . 'relative height' bmse001251 2
4 . 0.52 . 'relative height' bmse001251 2
5 . 0.61 . 'relative height' bmse001251 2
6 . 0.69 . 'relative height' bmse001251 2
7 . 0.61 . 'relative height' bmse001251 2
8 . 0.60 . 'relative height' bmse001251 2
9 . 1.17 . 'relative height' bmse001251 2
10 . 1.07 . 'relative height' bmse001251 2
11 . 0.49 . 'relative height' bmse001251 2
12 . 0.44 . 'relative height' bmse001251 2
13 . 1.17 . 'relative height' bmse001251 2
14 . 1.28 . 'relative height' bmse001251 2
15 . 1.12 . 'relative height' bmse001251 2
16 . 0.29 . 'relative height' bmse001251 2
17 . 1.18 . 'relative height' bmse001251 2
18 . 1.28 . 'relative height' bmse001251 2
19 . 1.29 . 'relative height' bmse001251 2
20 . 1.39 . 'relative height' bmse001251 2
21 . 0.86 . 'relative height' bmse001251 2
22 . 0.98 . 'relative height' bmse001251 2
23 . 0.93 . 'relative height' bmse001251 2
24 . 0.89 . 'relative height' bmse001251 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 . 1 166.5594 . . . . . . . . . . . bmse001251 2
2 . 1 152.6913 . . . . . . . . . . . bmse001251 2
3 . 1 150.4035 . . . . . . . . . . . bmse001251 2
4 . 1 147.5811 . . . . . . . . . . . bmse001251 2
5 . 1 139.9349 . . . . . . . . . . . bmse001251 2
6 . 1 139.1415 . . . . . . . . . . . bmse001251 2
7 . 1 133.6738 . . . . . . . . . . . bmse001251 2
8 . 1 126.2946 . . . . . . . . . . . bmse001251 2
9 . 1 119.3628 . . . . . . . . . . . bmse001251 2
10 . 1 118.8102 . . . . . . . . . . . bmse001251 2
11 . 1 117.1649 . . . . . . . . . . . bmse001251 2
12 . 1 106.6640 . . . . . . . . . . . bmse001251 2
13 . 1 102.5252 . . . . . . . . . . . bmse001251 2
14 . 1 101.1714 . . . . . . . . . . . bmse001251 2
15 . 1 78.6337 . . . . . . . . . . . bmse001251 2
16 . 1 64.3763 . . . . . . . . . . . bmse001251 2
17 . 1 62.2235 . . . . . . . . . . . bmse001251 2
18 . 1 62.1611 . . . . . . . . . . . bmse001251 2
19 . 1 58.3271 . . . . . . . . . . . bmse001251 2
20 . 1 56.9110 . . . . . . . . . . . bmse001251 2
21 . 1 45.0141 . . . . . . . . . . . bmse001251 2
22 . 1 39.8410 . . . . . . . . . . . bmse001251 2
23 . 1 25.3523 . . . . . . . . . . . bmse001251 2
24 . 1 21.4269 . . . . . . . . . . . bmse001251 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 . . . . 22 166.5594 1 . 1 1 1 BMET001251 C22 . . . bmse001251 2
2 1 . . . . 19 152.6913 1 . 1 1 1 BMET001251 C19 . . . bmse001251 2
3 1 . . . . 20 150.4035 1 . 1 1 1 BMET001251 C20 . . . bmse001251 2
4 1 . . . . 13 147.5811 1 . 1 1 1 BMET001251 C13 . . . bmse001251 2
5 1 . . . . 21 139.9349 1 . 1 1 1 BMET001251 C21 . . . bmse001251 2
6 1 . . . . 12 139.1415 1 . 1 1 1 BMET001251 C12 . . . bmse001251 2
7 1 . . . . 14 133.6738 1 . 1 1 1 BMET001251 C14 . . . bmse001251 2
8 1 . . . . 11 126.2946 1 . 1 1 1 BMET001251 C11 . . . bmse001251 2
9 1 . . . . 5 119.3628 1 . 1 1 1 BMET001251 C5 . . . bmse001251 2
10 1 . . . . 6 118.8102 1 . 1 1 1 BMET001251 C6 . . . bmse001251 2
11 1 . . . . 16 117.1649 1 . 1 1 1 BMET001251 C16 . . . bmse001251 2
12 1 . . . . 15 106.6640 1 . 1 1 1 BMET001251 C15 . . . bmse001251 2
13 1 . . . . 9 102.5252 1 . 1 1 1 BMET001251 C9 . . . bmse001251 2
14 1 . . . . 10 101.1714 1 . 1 1 1 BMET001251 C10 . . . bmse001251 2
15 1 . . . . 18 78.6337 1 . 1 1 1 BMET001251 C18 . . . bmse001251 2
18 1 . . . . 17 62.1611 1 . 1 1 1 BMET001251 C17 . . . bmse001251 2
19 1 . . . . 4 58.3271 1 . 1 1 1 BMET001251 C4 . . . bmse001251 2
21 1 . . . . 8 45.0141 1 . 1 1 1 BMET001251 C8 . . . bmse001251 2
22 1 . . . . 1 39.8410 1 . 1 1 1 BMET001251 C1 . . . bmse001251 2
24 1 . . . . 7 21.4269 1 . 1 1 1 BMET001251 C7 . . . bmse001251 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 bmse001251
_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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 3
2 . . . bmse001251 3
3 . . . bmse001251 3
4 . . . bmse001251 3
5 . . . bmse001251 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 . 15.00 . 'relative height' bmse001251 3
2 . 11.29 . 'relative height' bmse001251 3
3 . 13.73 . 'relative height' bmse001251 3
4 . 12.28 . 'relative height' bmse001251 3
5 . 14.47 . 'relative height' bmse001251 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 . 1 119.4065 . . . . . . . . . . . bmse001251 3
2 . 1 118.8541 . . . . . . . . . . . bmse001251 3
3 . 1 102.5686 . . . . . . . . . . . bmse001251 3
4 . 1 78.6758 . . . . . . . . . . . bmse001251 3
5 . 1 62.2016 . . . . . . . . . . . bmse001251 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 bmse001251
_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 . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 4
2 . . . bmse001251 4
3 . . . bmse001251 4
4 . . . bmse001251 4
5 . . . bmse001251 4
6 . . . bmse001251 4
7 . . . bmse001251 4
8 . . . bmse001251 4
9 . . . bmse001251 4
10 . . . bmse001251 4
11 . . . bmse001251 4
12 . . . bmse001251 4
13 . . . bmse001251 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 . 14.88 . 'relative height' bmse001251 4
2 . 12.20 . 'relative height' bmse001251 4
3 . 14.45 . 'relative height' bmse001251 4
4 . -8.04 . 'relative height' bmse001251 4
5 . 12.97 . 'relative height' bmse001251 4
6 . 6.42 . 'relative height' bmse001251 4
7 . 15.00 . 'relative height' bmse001251 4
8 . 6.98 . 'relative height' bmse001251 4
9 . 11.35 . 'relative height' bmse001251 4
10 . -7.87 . 'relative height' bmse001251 4
11 . 6.73 . 'relative height' bmse001251 4
12 . 3.22 . 'relative height' bmse001251 4
13 . -6.77 . 'relative height' bmse001251 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 . 1 119.3811 . . . . . . . . . . . bmse001251 4
2 . 1 118.8276 . . . . . . . . . . . bmse001251 4
3 . 1 102.5439 . . . . . . . . . . . bmse001251 4
4 . 1 101.1900 . . . . . . . . . . . bmse001251 4
5 . 1 78.6529 . . . . . . . . . . . bmse001251 4
6 . 1 62.2430 . . . . . . . . . . . bmse001251 4
7 . 1 62.1795 . . . . . . . . . . . bmse001251 4
8 . 1 58.3475 . . . . . . . . . . . bmse001251 4
9 . 1 56.9307 . . . . . . . . . . . bmse001251 4
10 . 1 45.0338 . . . . . . . . . . . bmse001251 4
11 . 1 39.8608 . . . . . . . . . . . bmse001251 4
12 . 1 25.3724 . . . . . . . . . . . bmse001251 4
13 . 1 21.4462 . . . . . . . . . . . bmse001251 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 bmse001251
_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 . . . . . . bmse001251 5
2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001251 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 . . bmse001251 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 . . . bmse001251 5
2 . . . bmse001251 5
3 . . . bmse001251 5
4 . . . bmse001251 5
5 . . . bmse001251 5
6 . . . bmse001251 5
7 . . . bmse001251 5
8 . . . bmse001251 5
9 . . . bmse001251 5
10 . . . bmse001251 5
11 . . . bmse001251 5
12 . . . bmse001251 5
13 . . . bmse001251 5
14 . . . bmse001251 5
15 . . . bmse001251 5
16 . . . bmse001251 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 . 91714.29 . 'relative height' bmse001251 5
2 . 109926.97 . 'relative height' bmse001251 5
3 . 152484.68 . 'relative height' bmse001251 5
4 . 67024.21 . 'relative height' bmse001251 5
5 . 77868.21 . 'relative height' bmse001251 5
6 . 134930.19 . 'relative height' bmse001251 5
7 . 125915.19 . 'relative height' bmse001251 5
8 . 140566.24 . 'relative height' bmse001251 5
9 . 265831.62 . 'relative height' bmse001251 5
10 . 295446.83 . 'relative height' bmse001251 5
11 . 50440.87 . 'relative height' bmse001251 5
12 . 50280.16 . 'relative height' bmse001251 5
13 . 305439.86 . 'relative height' bmse001251 5
14 . 31479.37 . 'relative height' bmse001251 5
15 . 43171.09 . 'relative height' bmse001251 5
16 . 44397.43 . 'relative height' bmse001251 5
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Peak_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Chem_shift_val_err
_Spectral_transition_char.Line_width_val
_Spectral_transition_char.Line_width_val_err
_Spectral_transition_char.Phase_val
_Spectral_transition_char.Phase_val_err
_Spectral_transition_char.Decay_rate_val
_Spectral_transition_char.Decay_rate_val_err
_Spectral_transition_char.Bounding_box_upper_val
_Spectral_transition_char.Bounding_box_lower_val
_Spectral_transition_char.Bounding_box_width_val
_Spectral_transition_char.Derivation_method_ID
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 . 1 119.3371 . . . . . . . . . . . bmse001251 5
1 . 2 7.2875 . . . . . . . . . . . bmse001251 5
2 . 1 118.6683 . . . . . . . . . . . bmse001251 5
2 . 2 7.6133 . . . . . . . . . . . bmse001251 5
3 . 1 102.4556 . . . . . . . . . . . bmse001251 5
3 . 2 6.3629 . . . . . . . . . . . bmse001251 5
4 . 1 101.2043 . . . . . . . . . . . bmse001251 5
4 . 2 5.8215 . . . . . . . . . . . bmse001251 5
5 . 1 101.2303 . . . . . . . . . . . bmse001251 5
5 . 2 5.8549 . . . . . . . . . . . bmse001251 5
6 . 1 78.6115 . . . . . . . . . . . bmse001251 5
6 . 2 6.5993 . . . . . . . . . . . bmse001251 5
7 . 1 62.2044 . . . . . . . . . . . bmse001251 5
7 . 2 3.9787 . . . . . . . . . . . bmse001251 5
8 . 1 62.1432 . . . . . . . . . . . bmse001251 5
8 . 2 5.1664 . . . . . . . . . . . bmse001251 5
9 . 1 58.3510 . . . . . . . . . . . bmse001251 5
9 . 2 3.2258 . . . . . . . . . . . bmse001251 5
10 . 1 56.8219 . . . . . . . . . . . bmse001251 5
10 . 2 3.9073 . . . . . . . . . . . bmse001251 5
11 . 1 45.1394 . . . . . . . . . . . bmse001251 5
11 . 2 3.3880 . . . . . . . . . . . bmse001251 5
12 . 1 45.1394 . . . . . . . . . . . bmse001251 5
12 . 2 4.1215 . . . . . . . . . . . bmse001251 5
13 . 1 39.7279 . . . . . . . . . . . bmse001251 5
13 . 2 2.8604 . . . . . . . . . . . bmse001251 5
14 . 1 25.2364 . . . . . . . . . . . bmse001251 5
14 . 2 1.2145 . . . . . . . . . . . bmse001251 5
15 . 1 21.2777 . . . . . . . . . . . bmse001251 5
15 . 2 3.0080 . . . . . . . . . . . bmse001251 5
16 . 1 21.2777 . . . . . . . . . . . bmse001251 5
16 . 2 3.2350 . . . . . . . . . . . bmse001251 5
stop_
save_