#########################
# Spectral peak lists #
#########################
save_spectral_peaks_1D_1H
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H
_Spectral_peak_list.Entry_ID bmse011246
_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.Number_of_spectral_dimensions 1
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Details 'F1: 1H'
loop_
_Spectral_dim.ID
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011246 1
stop_
loop_
_Spectral_peak_software.Software_ID
_Spectral_peak_software.Software_label
_Spectral_peak_software.Entry_ID
_Spectral_peak_software.Spectral_peak_list_ID
1 $software_topspin bmse011246 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse011246 1
2 bmse011246 1
3 bmse011246 1
4 bmse011246 1
5 bmse011246 1
6 bmse011246 1
7 bmse011246 1
8 bmse011246 1
9 bmse011246 1
10 bmse011246 1
11 bmse011246 1
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Details
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 4.0810 1_s bmse011246 1
2 1 1.5840 15_m bmse011246 1
3 1 1.7515 11,12_m bmse011246 1
4 1 2.0359 11,12_d bmse011246 1
5 1 1.2543 13,14_m bmse011246 1
6 1 7.2660 7,8_m_Q3 bmse011246 1
7 1 1.0933 15_m bmse011246 1
8 1 3.0437 9_m_Q1 bmse011246 1
9 1 6.8553 5,6_m_Q2 bmse011246 1
10 1 4.6500 SUP bmse011246 1
11 1 2.6030 DMSO bmse011246 1
stop_
loop_
_Peak_coupling.ID
_Peak_coupling.Peak_ID
_Peak_coupling.Spectral_dim_ID
_Peak_coupling.Coupling_val
_Peak_coupling.Entry_ID
_Peak_coupling.Spectral_peak_list_ID
1 1 1 0.0000 bmse011246 1
2 2 1 4.1815 bmse011246 1
3 3 1 8.3080 bmse011246 1
4 4 1 14.4152 bmse011246 1
5 5 1 117.1950 bmse011246 1
6 6 1 2.8610 bmse011246 1
7 7 1 3.4959 bmse011246 1
8 8 1 3.3745 bmse011246 1
9 9 1 3.8881 bmse011246 1
10 10 1 0.0000 bmse011246 1
11 11 1 1.8432 bmse011246 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse011246 1
2 bmse011246 1
3 bmse011246 1
4 bmse011246 1
5 bmse011246 1
6 bmse011246 1
7 bmse011246 1
8 bmse011246 1
9 bmse011246 1
10 bmse011246 1
11 bmse011246 1
12 bmse011246 1
13 bmse011246 1
14 bmse011246 1
15 bmse011246 1
16 bmse011246 1
17 bmse011246 1
18 bmse011246 1
19 bmse011246 1
20 bmse011246 1
21 bmse011246 1
22 bmse011246 1
23 bmse011246 1
24 bmse011246 1
25 bmse011246 1
26 bmse011246 1
27 bmse011246 1
28 bmse011246 1
29 bmse011246 1
30 bmse011246 1
31 bmse011246 1
32 bmse011246 1
33 bmse011246 1
34 bmse011246 1
35 bmse011246 1
36 bmse011246 1
37 bmse011246 1
38 bmse011246 1
39 bmse011246 1
40 bmse011246 1
41 bmse011246 1
42 bmse011246 1
43 bmse011246 1
44 bmse011246 1
45 bmse011246 1
46 bmse011246 1
47 bmse011246 1
48 bmse011246 1
49 bmse011246 1
50 bmse011246 1
51 bmse011246 1
52 bmse011246 1
53 bmse011246 1
stop_
loop_
_Spectral_transition_char.Spectral_transition_ID
_Spectral_transition_char.Spectral_dim_ID
_Spectral_transition_char.Chem_shift_val
_Spectral_transition_char.Entry_ID
_Spectral_transition_char.Spectral_peak_list_ID
1 1 4.0810 bmse011246 1
2 1 1.5980 bmse011246 1
3 1 1.5925 bmse011246 1
4 1 1.5815 bmse011246 1
5 1 1.5756 bmse011246 1
6 1 1.5701 bmse011246 1
7 1 1.7654 bmse011246 1
8 1 1.7426 bmse011246 1
9 1 1.7377 bmse011246 1
10 1 2.0239 bmse011246 1
11 1 2.0479 bmse011246 1
12 1 1.3519 bmse011246 1
13 1 1.1566 bmse011246 1
14 1 7.2540 bmse011246 1
15 1 7.2588 bmse011246 1
16 1 7.2623 bmse011246 1
17 1 7.2694 bmse011246 1
18 1 7.2731 bmse011246 1
19 1 7.2779 bmse011246 1
20 1 1.1312 bmse011246 1
21 1 1.1249 bmse011246 1
22 1 1.1193 bmse011246 1
23 1 1.1189 bmse011246 1
24 1 1.1092 bmse011246 1
25 1 1.1044 bmse011246 1
26 1 1.0978 bmse011246 1
27 1 1.0928 bmse011246 1
28 1 1.0877 bmse011246 1
29 1 1.0811 bmse011246 1
30 1 1.0773 bmse011246 1
31 1 1.0675 bmse011246 1
32 1 1.0615 bmse011246 1
33 1 1.0554 bmse011246 1
34 1 3.0690 bmse011246 1
35 1 3.0629 bmse011246 1
36 1 3.0565 bmse011246 1
37 1 3.0506 bmse011246 1
38 1 3.0503 bmse011246 1
39 1 3.0438 bmse011246 1
40 1 3.0376 bmse011246 1
41 1 3.0316 bmse011246 1
42 1 3.0250 bmse011246 1
43 1 3.0184 bmse011246 1
44 1 6.8650 bmse011246 1
45 1 6.8619 bmse011246 1
46 1 6.8507 bmse011246 1
47 1 6.8455 bmse011246 1
48 1 4.6500 bmse011246 1
49 1 2.5968 bmse011246 1
50 1 2.5998 bmse011246 1
51 1 2.6029 bmse011246 1
52 1 2.6060 bmse011246 1
53 1 2.6091 bmse011246 1
stop_
save_