#########################
# 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 bmse001170
_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.Details 'F1: 1H'
loop_
_Spectral_dim.ID
_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 H 1 'Full H' 16.03 ppm bmse001170 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 bmse001170 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001170 1
2 bmse001170 1
3 bmse001170 1
4 bmse001170 1
5 bmse001170 1
6 bmse001170 1
7 bmse001170 1
8 bmse001170 1
9 bmse001170 1
10 bmse001170 1
11 bmse001170 1
12 bmse001170 1
13 bmse001170 1
14 bmse001170 1
15 bmse001170 1
16 bmse001170 1
17 bmse001170 1
18 bmse001170 1
19 bmse001170 1
20 bmse001170 1
21 bmse001170 1
22 bmse001170 1
23 bmse001170 1
24 bmse001170 1
25 bmse001170 1
26 bmse001170 1
27 bmse001170 1
28 bmse001170 1
29 bmse001170 1
30 bmse001170 1
31 bmse001170 1
32 bmse001170 1
33 bmse001170 1
34 bmse001170 1
35 bmse001170 1
36 bmse001170 1
37 bmse001170 1
38 bmse001170 1
39 bmse001170 1
40 bmse001170 1
41 bmse001170 1
42 bmse001170 1
43 bmse001170 1
44 bmse001170 1
45 bmse001170 1
46 bmse001170 1
47 bmse001170 1
48 bmse001170 1
49 bmse001170 1
50 bmse001170 1
51 bmse001170 1
52 bmse001170 1
53 bmse001170 1
54 bmse001170 1
55 bmse001170 1
56 bmse001170 1
57 bmse001170 1
58 bmse001170 1
59 bmse001170 1
60 bmse001170 1
61 bmse001170 1
62 bmse001170 1
63 bmse001170 1
64 bmse001170 1
65 bmse001170 1
66 bmse001170 1
67 bmse001170 1
68 bmse001170 1
69 bmse001170 1
70 bmse001170 1
71 bmse001170 1
72 bmse001170 1
73 bmse001170 1
74 bmse001170 1
75 bmse001170 1
76 bmse001170 1
77 bmse001170 1
78 bmse001170 1
79 bmse001170 1
80 bmse001170 1
81 bmse001170 1
82 bmse001170 1
83 bmse001170 1
84 bmse001170 1
85 bmse001170 1
86 bmse001170 1
87 bmse001170 1
88 bmse001170 1
89 bmse001170 1
90 bmse001170 1
91 bmse001170 1
92 bmse001170 1
93 bmse001170 1
94 bmse001170 1
95 bmse001170 1
96 bmse001170 1
97 bmse001170 1
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 498.95 'relative height' bmse001170 1
2 20.75 'relative height' bmse001170 1
3 131.50 'relative height' bmse001170 1
4 262.61 'relative height' bmse001170 1
5 334.13 'relative height' bmse001170 1
6 518.90 'relative height' bmse001170 1
7 339.89 'relative height' bmse001170 1
8 259.37 'relative height' bmse001170 1
9 127.39 'relative height' bmse001170 1
10 1083.91 'relative height' bmse001170 1
11 808.77 'relative height' bmse001170 1
12 851.88 'relative height' bmse001170 1
13 272.46 'relative height' bmse001170 1
14 294.75 'relative height' bmse001170 1
15 337.19 'relative height' bmse001170 1
16 579.09 'relative height' bmse001170 1
17 344.41 'relative height' bmse001170 1
18 315.13 'relative height' bmse001170 1
19 301.14 'relative height' bmse001170 1
20 289.98 'relative height' bmse001170 1
21 564.13 'relative height' bmse001170 1
22 310.72 'relative height' bmse001170 1
23 317.84 'relative height' bmse001170 1
24 575.83 'relative height' bmse001170 1
25 300.97 'relative height' bmse001170 1
26 896.50 'relative height' bmse001170 1
27 946.56 'relative height' bmse001170 1
28 238.27 'relative height' bmse001170 1
29 292.26 'relative height' bmse001170 1
30 461.30 'relative height' bmse001170 1
31 484.19 'relative height' bmse001170 1
32 319.71 'relative height' bmse001170 1
33 284.38 'relative height' bmse001170 1
34 8827.31 'relative height' bmse001170 1
35 48.14 'relative height' bmse001170 1
36 21.86 'relative height' bmse001170 1
37 1348.86 'relative height' bmse001170 1
38 1274.49 'relative height' bmse001170 1
39 137.88 'relative height' bmse001170 1
40 146.39 'relative height' bmse001170 1
41 344.09 'relative height' bmse001170 1
42 268.51 'relative height' bmse001170 1
43 404.85 'relative height' bmse001170 1
44 275.80 'relative height' bmse001170 1
45 285.92 'relative height' bmse001170 1
46 506.06 'relative height' bmse001170 1
47 289.26 'relative height' bmse001170 1
48 180.14 'relative height' bmse001170 1
49 284.51 'relative height' bmse001170 1
50 155.86 'relative height' bmse001170 1
51 147.72 'relative height' bmse001170 1
52 165.70 'relative height' bmse001170 1
53 413.97 'relative height' bmse001170 1
54 467.52 'relative height' bmse001170 1
55 1683.04 'relative height' bmse001170 1
56 597.55 'relative height' bmse001170 1
57 512.51 'relative height' bmse001170 1
58 604.38 'relative height' bmse001170 1
59 497.17 'relative height' bmse001170 1
60 536.62 'relative height' bmse001170 1
61 537.08 'relative height' bmse001170 1
62 472.18 'relative height' bmse001170 1
63 539.45 'relative height' bmse001170 1
64 562.56 'relative height' bmse001170 1
65 450.46 'relative height' bmse001170 1
66 314.91 'relative height' bmse001170 1
67 317.54 'relative height' bmse001170 1
68 831.27 'relative height' bmse001170 1
69 259.58 'relative height' bmse001170 1
70 164.10 'relative height' bmse001170 1
71 192.78 'relative height' bmse001170 1
72 359.02 'relative height' bmse001170 1
73 496.24 'relative height' bmse001170 1
74 460.90 'relative height' bmse001170 1
75 677.08 'relative height' bmse001170 1
76 411.50 'relative height' bmse001170 1
77 408.13 'relative height' bmse001170 1
78 170.88 'relative height' bmse001170 1
79 408.98 'relative height' bmse001170 1
80 621.59 'relative height' bmse001170 1
81 669.34 'relative height' bmse001170 1
82 376.81 'relative height' bmse001170 1
83 130.40 'relative height' bmse001170 1
84 138.43 'relative height' bmse001170 1
85 380.27 'relative height' bmse001170 1
86 408.26 'relative height' bmse001170 1
87 8009.46 'relative height' bmse001170 1
88 337.29 'relative height' bmse001170 1
89 363.25 'relative height' bmse001170 1
90 588.84 'relative height' bmse001170 1
91 566.04 'relative height' bmse001170 1
92 251.47 'relative height' bmse001170 1
93 226.12 'relative height' bmse001170 1
94 21.47 'relative height' bmse001170 1
95 30.83 'relative height' bmse001170 1
96 6129.37 'relative height' bmse001170 1
97 30.59 'relative height' bmse001170 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 7.3045 bmse001170 1
2 1 3.7664 bmse001170 1
3 1 3.6995 bmse001170 1
4 1 3.6902 bmse001170 1
5 1 3.6782 bmse001170 1
6 1 3.6684 bmse001170 1
7 1 3.6586 bmse001170 1
8 1 3.6466 bmse001170 1
9 1 3.6372 bmse001170 1
10 1 3.2848 bmse001170 1
11 1 2.8537 bmse001170 1
12 1 2.8297 bmse001170 1
13 1 2.7852 bmse001170 1
14 1 2.7791 bmse001170 1
15 1 2.7621 bmse001170 1
16 1 2.7556 bmse001170 1
17 1 2.7492 bmse001170 1
18 1 2.7322 bmse001170 1
19 1 2.7261 bmse001170 1
20 1 2.5783 bmse001170 1
21 1 2.5720 bmse001170 1
22 1 2.5654 bmse001170 1
23 1 2.5499 bmse001170 1
24 1 2.5434 bmse001170 1
25 1 2.5369 bmse001170 1
26 1 2.5170 bmse001170 1
27 1 2.4947 bmse001170 1
28 1 2.4563 bmse001170 1
29 1 2.4409 bmse001170 1
30 1 2.4330 bmse001170 1
31 1 2.4179 bmse001170 1
32 1 2.4099 bmse001170 1
33 1 2.3946 bmse001170 1
34 1 2.2802 bmse001170 1
35 1 2.1504 bmse001170 1
36 1 2.1318 bmse001170 1
37 1 2.0381 bmse001170 1
38 1 2.0141 bmse001170 1
39 1 1.9946 bmse001170 1
40 1 1.9884 bmse001170 1
41 1 1.9694 bmse001170 1
42 1 1.9613 bmse001170 1
43 1 1.9495 bmse001170 1
44 1 1.9302 bmse001170 1
45 1 1.9215 bmse001170 1
46 1 1.9124 bmse001170 1
47 1 1.9034 bmse001170 1
48 1 1.8940 bmse001170 1
49 1 1.8849 bmse001170 1
50 1 1.8760 bmse001170 1
51 1 1.8363 bmse001170 1
52 1 1.8284 bmse001170 1
53 1 1.8134 bmse001170 1
54 1 1.8057 bmse001170 1
55 1 1.7849 bmse001170 1
56 1 1.7739 bmse001170 1
57 1 1.7672 bmse001170 1
58 1 1.7553 bmse001170 1
59 1 1.7434 bmse001170 1
60 1 1.7367 bmse001170 1
61 1 1.7247 bmse001170 1
62 1 1.7135 bmse001170 1
63 1 1.6879 bmse001170 1
64 1 1.6653 bmse001170 1
65 1 1.6396 bmse001170 1
66 1 1.6301 bmse001170 1
67 1 1.6247 bmse001170 1
68 1 1.5982 bmse001170 1
69 1 1.5737 bmse001170 1
70 1 1.4913 bmse001170 1
71 1 1.4832 bmse001170 1
72 1 1.4641 bmse001170 1
73 1 1.4571 bmse001170 1
74 1 1.4451 bmse001170 1
75 1 1.4326 bmse001170 1
76 1 1.4212 bmse001170 1
77 1 1.4086 bmse001170 1
78 1 1.3967 bmse001170 1
79 1 1.3838 bmse001170 1
80 1 1.3502 bmse001170 1
81 1 1.3441 bmse001170 1
82 1 1.3159 bmse001170 1
83 1 1.2525 bmse001170 1
84 1 1.2465 bmse001170 1
85 1 1.2243 bmse001170 1
86 1 1.1986 bmse001170 1
87 1 1.1749 bmse001170 1
88 1 1.0778 bmse001170 1
89 1 1.0715 bmse001170 1
90 1 1.0492 bmse001170 1
91 1 1.0428 bmse001170 1
92 1 1.0207 bmse001170 1
93 1 1.0143 bmse001170 1
94 1 0.9548 bmse001170 1
95 1 0.8002 bmse001170 1
96 1 0.6759 bmse001170 1
97 1 0.5479 bmse001170 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 bmse001170
_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 3
_Spectral_peak_list.Experiment_name '1D 13C'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_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 C 13 'Full C' 248.61 ppm bmse001170 3
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 bmse001170 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001170 3
2 bmse001170 3
3 bmse001170 3
4 bmse001170 3
5 bmse001170 3
6 bmse001170 3
7 bmse001170 3
8 bmse001170 3
9 bmse001170 3
10 bmse001170 3
11 bmse001170 3
12 bmse001170 3
13 bmse001170 3
14 bmse001170 3
15 bmse001170 3
16 bmse001170 3
17 bmse001170 3
18 bmse001170 3
19 bmse001170 3
20 bmse001170 3
21 bmse001170 3
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 2.18 'relative height' bmse001170 3
2 2.51 'relative height' bmse001170 3
3 5.77 'relative height' bmse001170 3
4 3.90 'relative height' bmse001170 3
5 4.98 'relative height' bmse001170 3
6 5.69 'relative height' bmse001170 3
7 5.71 'relative height' bmse001170 3
8 4.72 'relative height' bmse001170 3
9 5.45 'relative height' bmse001170 3
10 5.22 'relative height' bmse001170 3
11 3.55 'relative height' bmse001170 3
12 4.27 'relative height' bmse001170 3
13 5.51 'relative height' bmse001170 3
14 4.53 'relative height' bmse001170 3
15 3.58 'relative height' bmse001170 3
16 4.53 'relative height' bmse001170 3
17 4.07 'relative height' bmse001170 3
18 3.57 'relative height' bmse001170 3
19 4.27 'relative height' bmse001170 3
20 6.31 'relative height' bmse001170 3
21 3.91 'relative height' bmse001170 3
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 1 211.4390 bmse001170 3
2 1 210.9128 bmse001170 3
3 1 88.9010 bmse001170 3
4 1 71.3903 bmse001170 3
5 1 51.7656 bmse001170 3
6 1 51.4552 bmse001170 3
7 1 50.1800 bmse001170 3
8 1 50.1652 bmse001170 3
9 1 42.8121 bmse001170 3
10 1 36.5216 bmse001170 3
11 1 36.3424 bmse001170 3
12 1 34.4359 bmse001170 3
13 1 34.0032 bmse001170 3
14 1 33.8888 bmse001170 3
15 1 31.1704 bmse001170 3
16 1 27.7111 bmse001170 3
17 1 27.1518 bmse001170 3
18 1 26.5039 bmse001170 3
19 1 23.4934 bmse001170 3
20 1 23.0990 bmse001170 3
21 1 16.2510 bmse001170 3
stop_
loop_
_Assigned_spectral_transition.Spectral_transition_ID
_Assigned_spectral_transition.Spectral_dim_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.Entry_ID
_Assigned_spectral_transition.Spectral_peak_list_ID
1 1 16 211.4390 1 12 1 1 1 BMET001170 C17 bmse001170 3
10 1 5 36.5216 1 1 1 1 1 BMET001170 C15 bmse001170 3
11 1 19 36.3424 1 15 1 1 1 BMET001170 C10 bmse001170 3
12 1 18 34.4359 1 14 1 1 1 BMET001170 C8 bmse001170 3
13 1 9 34.0032 1 5 1 1 1 BMET001170 C19 bmse001170 3
14 1 17 33.8888 1 13 1 1 1 BMET001170 C9 bmse001170 3
15 1 22 31.1704 1 18 1 1 1 BMET001170 C6 bmse001170 3
16 1 25 27.7111 1 21 1 1 1 BMET001170 C1 bmse001170 3
17 1 12 27.1518 1 8 1 1 1 BMET001170 C5 bmse001170 3
18 1 15 26.5039 1 11 1 1 1 BMET001170 C4 bmse001170 3
19 1 13 23.4934 1 9 1 1 1 BMET001170 C7 bmse001170 3
2 1 24 210.9128 1 20 1 1 1 BMET001170 C12 bmse001170 3
20 1 21 23.0990 1 17 1 1 1 BMET001170 C2 bmse001170 3
21 1 20 16.2510 1 16 1 1 1 BMET001170 C3 bmse001170 3
3 1 11 88.9010 1 7 1 1 1 BMET001170 C21 bmse001170 3
4 1 23 71.3903 1 19 1 1 1 BMET001170 C14 bmse001170 3
5 1 7 51.7656 1 3 1 1 1 BMET001170 C20 bmse001170 3
6 1 8 51.4552 1 4 1 1 1 BMET001170 C18 bmse001170 3
7 1 6 50.1800 1 2 1 1 1 BMET001170 C16 bmse001170 3
8 1 14 50.1652 1 10 1 1 1 BMET001170 C11 bmse001170 3
9 1 10 42.8121 1 6 1 1 1 BMET001170 C13 bmse001170 3
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 bmse001170
_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 4
_Spectral_peak_list.Experiment_name '1D DEPT90'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_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 C 13 'Full C' 236.77 ppm bmse001170 4
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 bmse001170 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001170 4
2 bmse001170 4
3 bmse001170 4
4 bmse001170 4
5 bmse001170 4
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 11.45 'relative height' bmse001170 4
2 15.00 'relative height' bmse001170 4
3 10.09 'relative height' bmse001170 4
4 13.71 'relative height' bmse001170 4
5 10.58 'relative height' bmse001170 4
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 71.3886 bmse001170 4
2 1 51.4517 bmse001170 4
3 1 50.1780 bmse001170 4
4 1 42.8084 bmse001170 4
5 1 36.5155 bmse001170 4
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 bmse001170
_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 5
_Spectral_peak_list.Experiment_name '1D DEPT135'
_Spectral_peak_list.Number_of_spectral_dimensions 1
_Spectral_peak_list.Details 'F1: 13C'
loop_
_Spectral_dim.ID
_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 C 13 'Full C' 236.77 ppm bmse001170 5
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 bmse001170 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001170 5
2 bmse001170 5
3 bmse001170 5
4 bmse001170 5
5 bmse001170 5
6 bmse001170 5
7 bmse001170 5
8 bmse001170 5
9 bmse001170 5
10 bmse001170 5
11 bmse001170 5
12 bmse001170 5
13 bmse001170 5
14 bmse001170 5
15 bmse001170 5
16 bmse001170 5
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 11.27 'relative height' bmse001170 5
2 15.00 'relative height' bmse001170 5
3 9.22 'relative height' bmse001170 5
4 -11.48 'relative height' bmse001170 5
5 12.91 'relative height' bmse001170 5
6 11.05 'relative height' bmse001170 5
7 -10.84 'relative height' bmse001170 5
8 -11.37 'relative height' bmse001170 5
9 -12.83 'relative height' bmse001170 5
10 -10.23 'relative height' bmse001170 5
11 10.30 'relative height' bmse001170 5
12 -10.86 'relative height' bmse001170 5
13 -11.46 'relative height' bmse001170 5
14 -8.82 'relative height' bmse001170 5
15 13.64 'relative height' bmse001170 5
16 8.81 'relative height' bmse001170 5
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 71.3893 bmse001170 5
2 1 51.4524 bmse001170 5
3 1 50.1787 bmse001170 5
4 1 50.1594 bmse001170 5
5 1 42.8090 bmse001170 5
6 1 36.5160 bmse001170 5
7 1 36.3410 bmse001170 5
8 1 34.4336 bmse001170 5
9 1 33.8846 bmse001170 5
10 1 31.1669 bmse001170 5
11 1 27.7058 bmse001170 5
12 1 27.1494 bmse001170 5
13 1 26.4992 bmse001170 5
14 1 23.4897 bmse001170 5
15 1 23.0953 bmse001170 5
16 1 16.2467 bmse001170 5
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 bmse001170
_Spectral_peak_list.ID 6
_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.Number_of_spectral_dimensions 2
_Spectral_peak_list.Details 'F1: 13C, F2: 1H'
loop_
_Spectral_dim.ID
_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 C 13 'Full C' 165.64 ppm bmse001170 6
2 H 1 'Full H' 12.99 ppm bmse001170 6
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 bmse001170 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001170 6
2 bmse001170 6
3 bmse001170 6
4 bmse001170 6
5 bmse001170 6
6 bmse001170 6
7 bmse001170 6
8 bmse001170 6
9 bmse001170 6
10 bmse001170 6
11 bmse001170 6
12 bmse001170 6
13 bmse001170 6
14 bmse001170 6
15 bmse001170 6
16 bmse001170 6
17 bmse001170 6
18 bmse001170 6
19 bmse001170 6
20 bmse001170 6
21 bmse001170 6
22 bmse001170 6
23 bmse001170 6
24 bmse001170 6
stop_
loop_
_Spectral_transition_general_char.Spectral_transition_ID
_Spectral_transition_general_char.Intensity_val
_Spectral_transition_general_char.Measurement_method
_Spectral_transition_general_char.Entry_ID
_Spectral_transition_general_char.Spectral_peak_list_ID
1 102735.35 'absolute height' bmse001170 6
2 155571.98 'absolute height' bmse001170 6
3 137552.89 'absolute height' bmse001170 6
4 108459.04 'absolute height' bmse001170 6
5 127918.03 'absolute height' bmse001170 6
6 114977.81 'absolute height' bmse001170 6
7 126911.12 'absolute height' bmse001170 6
8 75018.44 'absolute height' bmse001170 6
9 89706.36 'absolute height' bmse001170 6
10 82037.77 'absolute height' bmse001170 6
11 86899.22 'absolute height' bmse001170 6
12 111515.62 'absolute height' bmse001170 6
13 85433.12 'absolute height' bmse001170 6
14 68652.84 'absolute height' bmse001170 6
15 109968.12 'absolute height' bmse001170 6
16 312795.39 'absolute height' bmse001170 6
17 74349.75 'absolute height' bmse001170 6
18 56473.47 'absolute height' bmse001170 6
19 91137.44 'absolute height' bmse001170 6
20 74398.81 'absolute height' bmse001170 6
21 49138.42 'absolute height' bmse001170 6
22 62464.28 'absolute height' bmse001170 6
23 408117.60 'absolute height' bmse001170 6
24 447290.43 'absolute height' bmse001170 6
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 71.1982 bmse001170 6
1 2 3.6422 bmse001170 6
2 1 51.4032 bmse001170 6
2 2 2.4767 bmse001170 6
3 1 50.1261 bmse001170 6
3 2 1.9959 bmse001170 6
4 1 50.2325 bmse001170 6
4 2 2.4038 bmse001170 6
5 1 50.1261 bmse001170 6
5 2 2.8191 bmse001170 6
6 1 42.6764 bmse001170 6
6 2 1.3403 bmse001170 6
7 1 36.3973 bmse001170 6
7 2 1.5661 bmse001170 6
8 1 36.5037 bmse001170 6
8 2 1.6536 bmse001170 6
9 1 36.5037 bmse001170 6
9 2 1.7774 bmse001170 6
10 1 34.3752 bmse001170 6
10 2 1.0125 bmse001170 6
11 1 33.7367 bmse001170 6
11 2 1.7264 bmse001170 6
12 1 34.3752 bmse001170 6
12 2 2.5277 bmse001170 6
13 1 33.8431 bmse001170 6
13 2 2.7316 bmse001170 6
14 1 31.1825 bmse001170 6
14 2 1.1801 bmse001170 6
15 1 31.2889 bmse001170 6
15 2 1.6900 bmse001170 6
16 1 27.8833 bmse001170 6
16 2 2.2509 bmse001170 6
17 1 27.3512 bmse001170 6
17 2 1.5880 bmse001170 6
18 1 27.3512 bmse001170 6
18 2 1.4277 bmse001170 6
19 1 26.6062 bmse001170 6
19 2 1.3039 bmse001170 6
20 1 26.6062 bmse001170 6
20 2 1.8939 bmse001170 6
21 1 23.3070 bmse001170 6
21 2 1.4132 bmse001170 6
22 1 23.2006 bmse001170 6
22 2 1.9376 bmse001170 6
23 1 23.0942 bmse001170 6
23 2 1.1436 bmse001170 6
24 1 16.0702 bmse001170 6
24 2 0.6556 bmse001170 6
stop_
save_