#########################
# 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 bmse001171
_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 bmse001171 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 bmse001171 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001171 1
2 bmse001171 1
3 bmse001171 1
4 bmse001171 1
5 bmse001171 1
6 bmse001171 1
7 bmse001171 1
8 bmse001171 1
9 bmse001171 1
10 bmse001171 1
11 bmse001171 1
12 bmse001171 1
13 bmse001171 1
14 bmse001171 1
15 bmse001171 1
16 bmse001171 1
17 bmse001171 1
18 bmse001171 1
19 bmse001171 1
20 bmse001171 1
21 bmse001171 1
22 bmse001171 1
23 bmse001171 1
24 bmse001171 1
25 bmse001171 1
26 bmse001171 1
27 bmse001171 1
28 bmse001171 1
29 bmse001171 1
30 bmse001171 1
31 bmse001171 1
32 bmse001171 1
33 bmse001171 1
34 bmse001171 1
35 bmse001171 1
36 bmse001171 1
37 bmse001171 1
38 bmse001171 1
39 bmse001171 1
40 bmse001171 1
41 bmse001171 1
42 bmse001171 1
43 bmse001171 1
44 bmse001171 1
45 bmse001171 1
46 bmse001171 1
47 bmse001171 1
48 bmse001171 1
49 bmse001171 1
50 bmse001171 1
51 bmse001171 1
52 bmse001171 1
53 bmse001171 1
54 bmse001171 1
55 bmse001171 1
56 bmse001171 1
57 bmse001171 1
58 bmse001171 1
59 bmse001171 1
60 bmse001171 1
61 bmse001171 1
62 bmse001171 1
63 bmse001171 1
64 bmse001171 1
65 bmse001171 1
66 bmse001171 1
67 bmse001171 1
68 bmse001171 1
69 bmse001171 1
70 bmse001171 1
71 bmse001171 1
72 bmse001171 1
73 bmse001171 1
74 bmse001171 1
75 bmse001171 1
76 bmse001171 1
77 bmse001171 1
78 bmse001171 1
79 bmse001171 1
80 bmse001171 1
81 bmse001171 1
82 bmse001171 1
83 bmse001171 1
84 bmse001171 1
85 bmse001171 1
86 bmse001171 1
87 bmse001171 1
88 bmse001171 1
89 bmse001171 1
90 bmse001171 1
91 bmse001171 1
92 bmse001171 1
93 bmse001171 1
94 bmse001171 1
95 bmse001171 1
96 bmse001171 1
97 bmse001171 1
98 bmse001171 1
99 bmse001171 1
100 bmse001171 1
101 bmse001171 1
102 bmse001171 1
103 bmse001171 1
104 bmse001171 1
105 bmse001171 1
106 bmse001171 1
107 bmse001171 1
108 bmse001171 1
109 bmse001171 1
110 bmse001171 1
111 bmse001171 1
112 bmse001171 1
113 bmse001171 1
114 bmse001171 1
115 bmse001171 1
116 bmse001171 1
117 bmse001171 1
118 bmse001171 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 0.28 'relative height' bmse001171 1
2 0.42 'relative height' bmse001171 1
3 0.29 'relative height' bmse001171 1
4 0.23 'relative height' bmse001171 1
5 2.08 'relative height' bmse001171 1
6 0.32 'relative height' bmse001171 1
7 0.34 'relative height' bmse001171 1
8 0.37 'relative height' bmse001171 1
9 0.58 'relative height' bmse001171 1
10 0.39 'relative height' bmse001171 1
11 0.36 'relative height' bmse001171 1
12 0.34 'relative height' bmse001171 1
13 0.38 'relative height' bmse001171 1
14 0.47 'relative height' bmse001171 1
15 15.00 'relative height' bmse001171 1
16 0.50 'relative height' bmse001171 1
17 0.41 'relative height' bmse001171 1
18 0.35 'relative height' bmse001171 1
19 0.29 'relative height' bmse001171 1
20 0.25 'relative height' bmse001171 1
21 0.24 'relative height' bmse001171 1
22 0.22 'relative height' bmse001171 1
23 0.27 'relative height' bmse001171 1
24 0.31 'relative height' bmse001171 1
25 0.54 'relative height' bmse001171 1
26 0.35 'relative height' bmse001171 1
27 0.22 'relative height' bmse001171 1
28 0.35 'relative height' bmse001171 1
29 0.34 'relative height' bmse001171 1
30 0.51 'relative height' bmse001171 1
31 0.84 'relative height' bmse001171 1
32 0.52 'relative height' bmse001171 1
33 0.54 'relative height' bmse001171 1
34 0.97 'relative height' bmse001171 1
35 0.82 'relative height' bmse001171 1
36 1.07 'relative height' bmse001171 1
37 1.21 'relative height' bmse001171 1
38 1.08 'relative height' bmse001171 1
39 0.41 'relative height' bmse001171 1
40 0.53 'relative height' bmse001171 1
41 0.90 'relative height' bmse001171 1
42 0.79 'relative height' bmse001171 1
43 1.47 'relative height' bmse001171 1
44 0.47 'relative height' bmse001171 1
45 0.68 'relative height' bmse001171 1
46 0.25 'relative height' bmse001171 1
47 0.78 'relative height' bmse001171 1
48 0.85 'relative height' bmse001171 1
49 0.64 'relative height' bmse001171 1
50 0.68 'relative height' bmse001171 1
51 0.24 'relative height' bmse001171 1
52 0.62 'relative height' bmse001171 1
53 0.35 'relative height' bmse001171 1
54 1.27 'relative height' bmse001171 1
55 0.76 'relative height' bmse001171 1
56 0.35 'relative height' bmse001171 1
57 0.63 'relative height' bmse001171 1
58 0.59 'relative height' bmse001171 1
59 0.70 'relative height' bmse001171 1
60 0.66 'relative height' bmse001171 1
61 0.64 'relative height' bmse001171 1
62 0.46 'relative height' bmse001171 1
63 0.54 'relative height' bmse001171 1
64 0.64 'relative height' bmse001171 1
65 0.67 'relative height' bmse001171 1
66 0.63 'relative height' bmse001171 1
67 0.39 'relative height' bmse001171 1
68 0.92 'relative height' bmse001171 1
69 1.01 'relative height' bmse001171 1
70 1.04 'relative height' bmse001171 1
71 0.95 'relative height' bmse001171 1
72 0.85 'relative height' bmse001171 1
73 0.43 'relative height' bmse001171 1
74 0.40 'relative height' bmse001171 1
75 0.44 'relative height' bmse001171 1
76 0.45 'relative height' bmse001171 1
77 0.28 'relative height' bmse001171 1
78 0.27 'relative height' bmse001171 1
79 0.33 'relative height' bmse001171 1
80 0.70 'relative height' bmse001171 1
81 0.70 'relative height' bmse001171 1
82 0.75 'relative height' bmse001171 1
83 0.55 'relative height' bmse001171 1
84 0.55 'relative height' bmse001171 1
85 0.66 'relative height' bmse001171 1
86 0.43 'relative height' bmse001171 1
87 0.42 'relative height' bmse001171 1
88 0.41 'relative height' bmse001171 1
89 0.55 'relative height' bmse001171 1
90 0.39 'relative height' bmse001171 1
91 0.67 'relative height' bmse001171 1
92 0.49 'relative height' bmse001171 1
93 0.57 'relative height' bmse001171 1
94 0.78 'relative height' bmse001171 1
95 0.84 'relative height' bmse001171 1
96 0.72 'relative height' bmse001171 1
97 0.85 'relative height' bmse001171 1
98 0.33 'relative height' bmse001171 1
99 0.44 'relative height' bmse001171 1
100 0.50 'relative height' bmse001171 1
101 0.60 'relative height' bmse001171 1
102 0.44 'relative height' bmse001171 1
103 0.29 'relative height' bmse001171 1
104 0.39 'relative height' bmse001171 1
105 0.38 'relative height' bmse001171 1
106 0.38 'relative height' bmse001171 1
107 0.52 'relative height' bmse001171 1
108 0.48 'relative height' bmse001171 1
109 0.36 'relative height' bmse001171 1
110 0.31 'relative height' bmse001171 1
111 0.36 'relative height' bmse001171 1
112 0.41 'relative height' bmse001171 1
113 0.70 'relative height' bmse001171 1
114 0.70 'relative height' bmse001171 1
115 0.36 'relative height' bmse001171 1
116 0.32 'relative height' bmse001171 1
117 11.01 'relative height' bmse001171 1
118 8.01 'relative height' bmse001171 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 3.6381 bmse001171 1
2 1 3.6285 bmse001171 1
3 1 3.6188 bmse001171 1
4 1 3.6064 bmse001171 1
5 1 2.8261 bmse001171 1
6 1 2.6834 bmse001171 1
7 1 2.6805 bmse001171 1
8 1 2.6620 bmse001171 1
9 1 2.6554 bmse001171 1
10 1 2.6503 bmse001171 1
11 1 2.6322 bmse001171 1
12 1 2.6264 bmse001171 1
13 1 2.2714 bmse001171 1
14 1 2.2705 bmse001171 1
15 1 2.2655 bmse001171 1
16 1 2.2605 bmse001171 1
17 1 2.2594 bmse001171 1
18 1 2.2585 bmse001171 1
19 1 2.2575 bmse001171 1
20 1 2.2565 bmse001171 1
21 1 2.2554 bmse001171 1
22 1 2.2545 bmse001171 1
23 1 1.8890 bmse001171 1
24 1 1.8703 bmse001171 1
25 1 1.8613 bmse001171 1
26 1 1.8524 bmse001171 1
27 1 1.8425 bmse001171 1
28 1 1.8333 bmse001171 1
29 1 1.8246 bmse001171 1
30 1 1.8149 bmse001171 1
31 1 1.8078 bmse001171 1
32 1 1.8009 bmse001171 1
33 1 1.7968 bmse001171 1
34 1 1.7911 bmse001171 1
35 1 1.7862 bmse001171 1
36 1 1.7791 bmse001171 1
37 1 1.7702 bmse001171 1
38 1 1.7665 bmse001171 1
39 1 1.7536 bmse001171 1
40 1 1.7491 bmse001171 1
41 1 1.7437 bmse001171 1
42 1 1.7405 bmse001171 1
43 1 1.7323 bmse001171 1
44 1 1.7238 bmse001171 1
45 1 1.7179 bmse001171 1
46 1 1.7050 bmse001171 1
47 1 1.6979 bmse001171 1
48 1 1.6893 bmse001171 1
49 1 1.6727 bmse001171 1
50 1 1.6641 bmse001171 1
51 1 1.6084 bmse001171 1
52 1 1.5960 bmse001171 1
53 1 1.5900 bmse001171 1
54 1 1.5774 bmse001171 1
55 1 1.5663 bmse001171 1
56 1 1.5604 bmse001171 1
57 1 1.5476 bmse001171 1
58 1 1.5397 bmse001171 1
59 1 1.5350 bmse001171 1
60 1 1.5319 bmse001171 1
61 1 1.5269 bmse001171 1
62 1 1.5189 bmse001171 1
63 1 1.5142 bmse001171 1
64 1 1.5089 bmse001171 1
65 1 1.5066 bmse001171 1
66 1 1.5017 bmse001171 1
67 1 1.4938 bmse001171 1
68 1 1.4715 bmse001171 1
69 1 1.4672 bmse001171 1
70 1 1.4598 bmse001171 1
71 1 1.4514 bmse001171 1
72 1 1.4464 bmse001171 1
73 1 1.4284 bmse001171 1
74 1 1.4233 bmse001171 1
75 1 1.4183 bmse001171 1
76 1 1.4157 bmse001171 1
77 1 1.4062 bmse001171 1
78 1 1.4013 bmse001171 1
79 1 1.3967 bmse001171 1
80 1 1.3903 bmse001171 1
81 1 1.3857 bmse001171 1
82 1 1.3828 bmse001171 1
83 1 1.3773 bmse001171 1
84 1 1.3655 bmse001171 1
85 1 1.3582 bmse001171 1
86 1 1.3524 bmse001171 1
87 1 1.3427 bmse001171 1
88 1 1.3404 bmse001171 1
89 1 1.3367 bmse001171 1
90 1 1.3304 bmse001171 1
91 1 1.3205 bmse001171 1
92 1 1.3145 bmse001171 1
93 1 1.3118 bmse001171 1
94 1 1.3081 bmse001171 1
95 1 1.2976 bmse001171 1
96 1 1.2901 bmse001171 1
97 1 1.2854 bmse001171 1
98 1 1.2726 bmse001171 1
99 1 1.2676 bmse001171 1
100 1 1.2638 bmse001171 1
101 1 1.2596 bmse001171 1
102 1 1.2556 bmse001171 1
103 1 1.2512 bmse001171 1
104 1 1.2332 bmse001171 1
105 1 1.2273 bmse001171 1
106 1 1.2257 bmse001171 1
107 1 1.2091 bmse001171 1
108 1 1.2010 bmse001171 1
109 1 1.1840 bmse001171 1
110 1 1.1763 bmse001171 1
111 1 1.0187 bmse001171 1
112 1 1.0119 bmse001171 1
113 1 0.9902 bmse001171 1
114 1 0.9834 bmse001171 1
115 1 0.9618 bmse001171 1
116 1 0.9550 bmse001171 1
117 1 0.9272 bmse001171 1
118 1 0.6940 bmse001171 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 bmse001171
_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 bmse001171 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 bmse001171 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001171 3
2 bmse001171 3
3 bmse001171 3
4 bmse001171 3
5 bmse001171 3
6 bmse001171 3
7 bmse001171 3
8 bmse001171 3
9 bmse001171 3
10 bmse001171 3
11 bmse001171 3
12 bmse001171 3
13 bmse001171 3
14 bmse001171 3
15 bmse001171 3
16 bmse001171 3
17 bmse001171 3
18 bmse001171 3
19 bmse001171 3
20 bmse001171 3
21 bmse001171 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 1.27 'relative height' bmse001171 3
2 3.20 'relative height' bmse001171 3
3 2.52 'relative height' bmse001171 3
4 4.62 'relative height' bmse001171 3
5 3.72 'relative height' bmse001171 3
6 4.24 'relative height' bmse001171 3
7 4.81 'relative height' bmse001171 3
8 2.71 'relative height' bmse001171 3
9 4.70 'relative height' bmse001171 3
10 2.83 'relative height' bmse001171 3
11 1.47 'relative height' bmse001171 3
12 3.23 'relative height' bmse001171 3
13 3.77 'relative height' bmse001171 3
14 3.46 'relative height' bmse001171 3
15 3.50 'relative height' bmse001171 3
16 3.61 'relative height' bmse001171 3
17 3.34 'relative height' bmse001171 3
18 2.34 'relative height' bmse001171 3
19 4.65 'relative height' bmse001171 3
20 2.52 'relative height' bmse001171 3
21 3.97 'relative height' bmse001171 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 1 211.9793 bmse001171 3
2 1 90.1213 bmse001171 3
3 1 71.7521 bmse001171 3
4 1 50.6036 bmse001171 3
5 1 48.5399 bmse001171 3
6 1 42.0219 bmse001171 3
7 1 40.1097 bmse001171 3
8 1 36.3606 bmse001171 3
9 1 35.6708 bmse001171 3
10 1 35.3526 bmse001171 3
11 1 34.5912 bmse001171 3
12 1 33.5540 bmse001171 3
13 1 30.4883 bmse001171 3
14 1 30.4429 bmse001171 3
15 1 27.9389 bmse001171 3
16 1 27.0587 bmse001171 3
17 1 26.5349 bmse001171 3
18 1 24.0068 bmse001171 3
19 1 23.3027 bmse001171 3
20 1 20.2609 bmse001171 3
21 1 15.5328 bmse001171 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 23 211.9793 1 20 1 1 1 BMET001171 C13 bmse001171 3
11 1 8 34.5912 1 5 1 1 1 BMET001171 C19 bmse001171 3
15 1 24 27.9389 1 21 1 1 1 BMET001171 C1 bmse001171 3
19 1 20 23.3027 1 17 1 1 1 BMET001171 C2 bmse001171 3
2 1 12 90.1213 1 9 1 1 1 BMET001171 C21 bmse001171 3
21 1 19 15.5328 1 16 1 1 1 BMET001171 C3 bmse001171 3
3 1 22 71.7521 1 19 1 1 1 BMET001171 C15 bmse001171 3
5 1 7 48.5399 1 4 1 1 1 BMET001171 C20 bmse001171 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 bmse001171
_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 bmse001171 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 bmse001171 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001171 4
2 bmse001171 4
3 bmse001171 4
4 bmse001171 4
5 bmse001171 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 13.44 'relative height' bmse001171 4
2 7.58 'relative height' bmse001171 4
3 9.23 'relative height' bmse001171 4
4 13.22 'relative height' bmse001171 4
5 15.00 'relative height' bmse001171 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 71.7508 bmse001171 4
2 1 50.5995 bmse001171 4
3 1 42.0204 bmse001171 4
4 1 40.1057 bmse001171 4
5 1 35.6688 bmse001171 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 bmse001171
_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 bmse001171 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 bmse001171 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001171 5
2 bmse001171 5
3 bmse001171 5
4 bmse001171 5
5 bmse001171 5
6 bmse001171 5
7 bmse001171 5
8 bmse001171 5
9 bmse001171 5
10 bmse001171 5
11 bmse001171 5
12 bmse001171 5
13 bmse001171 5
14 bmse001171 5
15 bmse001171 5
16 bmse001171 5
17 bmse001171 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 14.15 'relative height' bmse001171 5
2 8.43 'relative height' bmse001171 5
3 8.48 'relative height' bmse001171 5
4 13.56 'relative height' bmse001171 5
5 -13.56 'relative height' bmse001171 5
6 15.00 'relative height' bmse001171 5
7 -13.81 'relative height' bmse001171 5
8 -13.91 'relative height' bmse001171 5
9 -12.38 'relative height' bmse001171 5
10 -10.73 'relative height' bmse001171 5
11 12.02 'relative height' bmse001171 5
12 -11.37 'relative height' bmse001171 5
13 -7.22 'relative height' bmse001171 5
14 -10.53 'relative height' bmse001171 5
15 7.21 'relative height' bmse001171 5
16 -11.60 'relative height' bmse001171 5
17 7.92 'relative height' bmse001171 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 71.7496 bmse001171 5
2 1 50.5981 bmse001171 5
3 1 42.0191 bmse001171 5
4 1 40.1047 bmse001171 5
5 1 36.3543 bmse001171 5
6 1 35.6678 bmse001171 5
7 1 35.3497 bmse001171 5
8 1 33.5505 bmse001171 5
9 1 30.4860 bmse001171 5
10 1 30.4425 bmse001171 5
11 1 27.9354 bmse001171 5
12 1 27.0541 bmse001171 5
13 1 26.5304 bmse001171 5
14 1 24.0034 bmse001171 5
15 1 23.2979 bmse001171 5
16 1 20.2606 bmse001171 5
17 1 15.5292 bmse001171 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 bmse001171
_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 bmse001171 6
2 H 1 'Full H' 12.99 ppm bmse001171 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 bmse001171 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001171 6
2 bmse001171 6
3 bmse001171 6
4 bmse001171 6
5 bmse001171 6
6 bmse001171 6
7 bmse001171 6
8 bmse001171 6
9 bmse001171 6
10 bmse001171 6
11 bmse001171 6
12 bmse001171 6
13 bmse001171 6
14 bmse001171 6
15 bmse001171 6
16 bmse001171 6
17 bmse001171 6
18 bmse001171 6
19 bmse001171 6
20 bmse001171 6
21 bmse001171 6
22 bmse001171 6
23 bmse001171 6
24 bmse001171 6
25 bmse001171 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 98846.87 'absolute height' bmse001171 6
2 86405.07 'absolute height' bmse001171 6
3 67592.55 'absolute height' bmse001171 6
4 107959.42 'absolute height' bmse001171 6
5 99126.82 'absolute height' bmse001171 6
6 70025.80 'absolute height' bmse001171 6
7 103260.44 'absolute height' bmse001171 6
8 56495.39 'absolute height' bmse001171 6
9 85307.95 'absolute height' bmse001171 6
10 70113.29 'absolute height' bmse001171 6
11 79576.19 'absolute height' bmse001171 6
12 42777.63 'absolute height' bmse001171 6
13 106227.93 'absolute height' bmse001171 6
14 172000.30 'absolute height' bmse001171 6
15 330516.25 'absolute height' bmse001171 6
16 62884.30 'absolute height' bmse001171 6
17 69147.20 'absolute height' bmse001171 6
18 44324.63 'absolute height' bmse001171 6
19 82415.41 'absolute height' bmse001171 6
20 48657.36 'absolute height' bmse001171 6
21 62925.56 'absolute height' bmse001171 6
22 288615.25 'absolute height' bmse001171 6
23 53453.78 'absolute height' bmse001171 6
24 75194.43 'absolute height' bmse001171 6
25 349543.04 'absolute height' bmse001171 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 71.6595 bmse001171 6
1 2 3.6244 bmse001171 6
2 1 50.5006 bmse001171 6
2 2 1.7568 bmse001171 6
3 1 41.8790 bmse001171 6
3 2 1.4045 bmse001171 6
4 1 40.0805 bmse001171 6
4 2 1.4640 bmse001171 6
5 1 36.3807 bmse001171 6
5 2 1.5280 bmse001171 6
6 1 36.3807 bmse001171 6
6 2 1.7476 bmse001171 6
7 1 35.7127 bmse001171 6
7 2 1.4548 bmse001171 6
8 1 35.3017 bmse001171 6
8 2 0.9973 bmse001171 6
9 1 35.3530 bmse001171 6
9 2 1.7888 bmse001171 6
10 1 33.4004 bmse001171 6
10 2 1.5738 bmse001171 6
11 1 33.4004 bmse001171 6
11 2 2.6489 bmse001171 6
12 1 30.4714 bmse001171 6
12 2 1.2947 bmse001171 6
13 1 30.4201 bmse001171 6
13 2 1.3679 bmse001171 6
14 1 30.4714 bmse001171 6
14 2 1.6882 bmse001171 6
15 1 27.8508 bmse001171 6
15 2 2.2646 bmse001171 6
16 1 27.0800 bmse001171 6
16 2 1.2718 bmse001171 6
17 1 27.1314 bmse001171 6
17 2 1.8666 bmse001171 6
18 1 26.5148 bmse001171 6
18 2 1.1895 bmse001171 6
19 1 26.5148 bmse001171 6
19 2 1.4548 bmse001171 6
20 1 23.7914 bmse001171 6
20 2 1.2993 bmse001171 6
21 1 23.7400 bmse001171 6
21 2 1.7934 bmse001171 6
22 1 23.3289 bmse001171 6
22 2 0.9196 bmse001171 6
23 1 20.1430 bmse001171 6
23 2 1.2078 bmse001171 6
24 1 20.0916 bmse001171 6
24 2 1.5097 bmse001171 6
25 1 15.4156 bmse001171 6
25 2 0.6954 bmse001171 6
stop_
save_