Content for NMR-STAR saveframe, "spectral_peak_list_1"
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 30654
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_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.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 2
_Spectral_peak_list.Experiment_name '2D 1H-1H NOESY'
_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 $assigned_chemical_shifts_1
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 2
#INAME 1 H
#INAME 2 H
#CYANAFORMAT HH
1 8.970 3.437 1 T 2.138e+05 0.00e+00 a 0 H.12 HB2.12
2 8.970 2.996 1 T 1.231e+06 0.00e+00 a 0 H.12 HB3.12
3 8.570 5.461 1 T 8.866e+05 0.00e+00 a 0 H.11 HA.11
4 8.564 3.045 1 T 5.369e+05 0.00e+00 a 0 H.11 HB3.11
5 7.301 4.046 1 T 9.125e+05 0.00e+00 a 0 H.10 HA.10
6 8.970 5.458 1 T 2.712e+06 0.00e+00 a 0 H.12 HA.11
7 4.120 4.967 1 T 1.861e+06 0.00e+00 a 0 HD3.13 HA.12
8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD3.13 HA.13
8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD2.13 HA.13
9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD3.13 HB3.13
9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD2.13 HB3.13
10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD2.13 HG3.13
10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD3.13 HG3.13
11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD2.13 HG2.13
11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD3.13 HG2.13
12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD2.13 HB2.12
12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD3.13 HB2.12
13 7.883 3.210 1 T 2.501e+05 0.00e+00 a 0 H.14 HB2.14
14 7.880 2.830 1 T 8.053e+05 0.00e+00 a 0 H.14 HB3.14
15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD3.13
15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD2.13
16 8.513 3.767 1 T 1.216e+06 0.00e+00 a 0 H.1 HA3.1
17 7.888 2.050 1 T 1.210e+06 0.00e+00 a 0 H.2 HB2.2
18 7.890 1.928 1 T 4.148e+05 0.00e+00 a 0 H.2 HB3.2
19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG3.2
19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG2.2
20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD3.2
20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD2.2
21 8.753 4.441 1 T 2.787e+06 0.00e+00 a 0 H.3 HA.2
22 8.760 5.803 1 T 4.062e+05 0.00e+00 a 0 H.3 HA.3
23 8.753 2.696 1 T 7.096e+05 0.00e+00 a 0 H.3 HB2.3
24 8.819 1.371 1 T 7.903e+05 0.00e+00 a 0 H.4 QG2.4
25 8.530 2.086 1 T 1.790e+05 0.00e+00 a 0 H.5 HB2.5
26 8.530 1.688 1 T 8.923e+05 0.00e+00 a 0 H.5 HB3.5
27 7.230 4.377 1 T 6.566e+05 0.00e+00 a 0 H.6 HA.6
28 7.230 3.778 1 T 2.583e+05 0.00e+00 a 0 H.6 HB3.6
29 8.232 1.812 1 T 9.260e+05 0.00e+00 a 0 H.7 HB.7
30 8.231 1.468 1 T 2.136e+05 0.00e+00 a 0 H.7 HG12.7
31 5.095 4.314 1 T 3.500e+05 0.00e+00 a 0 HA.8 HA.7
32 3.604 1.846 1 T 8.409e+05 0.00e+00 a 0 HD2.8 HG3.8
33 3.536 1.849 1 T 8.668e+05 0.00e+00 a 0 HD3.8 HG3.8
34 4.312 5.095 1 T 7.867e+05 0.00e+00 a 0 HA.7 HA.8
35 3.773 5.095 1 T 1.933e+06 0.00e+00 a 0 HD2.9 HA.8
36 3.721 5.095 1 T 1.620e+06 0.00e+00 a 0 HD3.9 HA.8
37 4.040 2.222 1 T 9.582e+05 0.00e+00 a 0 HA.9 HB2.9
38 4.038 1.364 1 T 4.044e+05 0.00e+00 a 0 HA.9 HB3.9
39 4.045 3.772 1 T -1.284e+06 0.00e+00 a 0 HA.9 HD2.9
40 4.044 3.717 1 T -6.189e+05 0.00e+00 a 0 HA.9 HD3.9
41 7.298 1.551 1 T 1.914e+05 0.00e+00 a 0 H.10 HB.10
42 4.040 0.958 1 T 2.132e+05 0.00e+00 a 0 HA.10 HG13.10
43 7.246 3.438 1 T 4.675e+05 0.00e+00 a 0 QD.12 HB2.12
44 7.244 2.995 1 T 8.276e+05 0.00e+00 a 0 QD.12 HB3.12
45 7.480 3.153 1 T 3.060e+05 0.00e+00 a 0 - HB2.11
46 7.481 3.044 1 T 1.188e+06 0.00e+00 a 0 - HB3.11
47 7.480 4.043 1 T 2.138e+05 0.00e+00 a 0 - -
48 7.481 2.139 1 T 1.130e+05 0.00e+00 a 0 - HG3.9
49 7.479 0.887 1 T 9.495e+04 0.00e+00 a 0 - -
51 8.564 7.482 1 T 1.208e+05 0.00e+00 a 0 H.11 -
53 8.563 0.481 1 T 3.379e+05 0.00e+00 a 0 H.11 QG2.10
54 8.819 5.796 1 T 2.772e+06 0.00e+00 a 0 H.4 HA.3
55 8.970 5.797 1 T 2.397e+05 0.00e+00 a 0 H.12 HA.3
56 8.819 5.458 1 T 2.046e+05 0.00e+00 a 0 H.4 HA.11
57 8.971 4.963 1 T 2.333e+05 0.00e+00 a 0 H.12 HA.12
58 8.970 4.327 1 T 1.470e+05 0.00e+00 a 0 H.12 HG3.3
59 8.818 4.501 1 T 3.998e+05 0.00e+00 a 0 H.4 HA.4
60 8.819 4.559 1 T 2.725e+05 0.00e+00 a 0 H.4 HB.4
61 8.753 4.578 1 T 1.033e+05 0.00e+00 a 0 H.3 HG2.3
62 8.532 4.557 1 T 2.071e+06 0.00e+00 a 0 H.5 HA.5
63 8.532 4.501 1 T 2.332e+06 0.00e+00 a 0 H.5 HA.4
64 8.513 4.473 1 T 1.156e+06 0.00e+00 a 0 H.1 HA2.1
65 8.563 4.042 1 T 2.618e+06 0.00e+00 a 0 H.11 HA.10
66 8.232 3.921 1 T 1.137e+06 0.00e+00 a 0 H.7 HB2.6
67 8.232 3.782 1 T 2.783e+05 0.00e+00 a 0 H.7 HB3.6
68 8.232 4.375 1 T 1.585e+06 0.00e+00 a 0 H.7 HA.6
69 8.225 4.321 1 T 2.864e+05 0.00e+00 a 0 H.7 HA.7
70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA2.1
70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA.2
71 7.882 4.591 1 T 3.626e+05 0.00e+00 a 0 H.14 HA.14
72 7.231 4.559 1 T 8.281e+05 0.00e+00 a 0 H.6 HA.5
73 7.889 3.770 1 T 1.960e+05 0.00e+00 a 0 H.2 -
74 7.880 3.439 1 T 5.233e+05 0.00e+00 a 0 H.14 HB2.12
75 7.884 2.995 1 T 5.891e+05 0.00e+00 a 0 H.14 HB3.12
76 8.566 3.157 1 T 1.520e+05 0.00e+00 a 0 H.11 HB2.11
77 8.970 3.160 1 T 5.230e+05 0.00e+00 a 0 H.12 HB2.11
78 8.819 2.204 1 T 6.750e+05 0.00e+00 a 0 H.4 HB3.3
79 8.751 2.205 1 T 1.328e+05 0.00e+00 a 0 H.3 HB3.3
80 8.754 1.928 1 T 2.527e+05 0.00e+00 a 0 H.3 HB3.2
81 8.755 1.667 1 T 1.151e+05 0.00e+00 a 0 H.3 HG3.2
82 7.600 2.048 1 T 1.432e+05 0.00e+00 a 0 HE.2 HB2.2
83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QD1.7
83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QG2.7
84 7.233 0.479 1 T 3.041e+05 0.00e+00 a 0 - QG2.10
85 7.232 1.370 1 T 9.326e+05 0.00e+00 a 0 H.6 HB3.9
86 7.247 2.050 1 T 1.725e+05 0.00e+00 a 0 QD.12 -
87 7.246 1.929 1 T 8.935e+04 0.00e+00 a 0 QD.12 HB3.2
88 7.243 2.330 1 T 1.343e+05 0.00e+00 a 0 QD.12 -
89 8.820 2.696 1 T 8.750e+04 0.00e+00 a 0 H.4 HB2.3
90 8.971 7.246 1 T 2.480e+05 0.00e+00 a 0 H.12 QD.12
91 8.531 7.233 1 T 4.213e+05 0.00e+00 a 0 H.5 H.6
92 8.820 7.300 1 T 1.537e+05 0.00e+00 a 0 H.4 H.10
93 8.512 7.886 1 T 1.394e+06 0.00e+00 a 0 H.1 -
94 5.796 5.458 1 T 1.488e+06 0.00e+00 a 0 HA.3 HA.11
95 5.795 4.329 1 T 5.408e+05 0.00e+00 a 0 HA.3 HG3.3
96 5.794 2.699 1 T 4.227e+05 0.00e+00 a 0 HA.3 HB2.3
97 5.796 2.203 1 T 7.533e+05 0.00e+00 a 0 HA.3 HB3.3
98 5.457 4.329 1 T 3.204e+05 0.00e+00 a 0 HA.11 HG3.3
99 5.453 3.161 1 T 1.099e+06 0.00e+00 a 0 HA.11 HB2.11
100 5.487 3.047 1 T 3.478e+05 0.00e+00 a 0 HA.11 HB3.11
101 5.425 3.041 1 T 2.315e+05 0.00e+00 a 0 HA.11 HB3.11
102 5.090 2.057 1 T 8.745e+04 0.00e+00 a 0 HA.8 HB3.8
103 5.081 2.460 1 T 2.713e+05 0.00e+00 a 0 HA.8 HB2.8
104 5.095 3.768 1 T 2.783e+05 0.00e+00 a 0 HA.8 HD2.9
105 4.983 2.992 1 T 1.974e+05 0.00e+00 a 0 HA.12 HB3.12
106 4.584 4.327 1 T 1.323e+06 0.00e+00 a 0 HG2.3 HG3.3
107 8.559 1.552 1 T 1.987e+05 0.00e+00 a 0 H.11 HB.10
108 8.532 1.371 1 T 1.422e+05 0.00e+00 a 0 H.5 -
109 7.247 4.968 1 T 1.994e+05 0.00e+00 a 0 QD.12 HA.12
110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD2.13
110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD3.13
111 7.230 4.046 1 T 1.855e+05 0.00e+00 a 0 H.6 -
112 4.383 3.923 1 T 2.911e+05 0.00e+00 a 0 HA.6 HB2.6
113 4.383 3.781 1 T 2.499e+05 0.00e+00 a 0 HA.6 HB3.6
115 3.914 3.779 1 T 2.123e+07 0.00e+00 a 0 HB2.6 HB3.6
116 4.330 3.159 1 T 2.979e+05 0.00e+00 a 0 HG3.3 HB2.11
120 4.343 2.207 1 T 1.068e+05 0.00e+00 a 0 HG3.3 HB3.3
121 4.324 2.201 1 T 1.017e+05 0.00e+00 a 0 HG3.3 HB3.3
122 4.461 2.506 1 T 1.456e+05 0.00e+00 a 0 - -
123 4.311 0.856 1 T 2.773e+05 0.00e+00 a 0 HA.7 -
124 4.309 1.073 1 T 1.165e+05 0.00e+00 a 0 HA.7 HG13.7
125 4.039 0.480 1 T 4.752e+05 0.00e+00 a 0 HA.10 QG2.10
126 4.038 0.745 1 T 1.040e+05 0.00e+00 a 0 HA.10 QD1.10
127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG3.9
127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG2.9
128 4.018 1.549 1 T 3.747e+05 0.00e+00 a 0 HA.10 HB.10
129 3.774 2.138 1 T 1.688e+06 0.00e+00 a 0 HD2.9 HG3.9
130 3.721 2.138 1 T 1.279e+06 0.00e+00 a 0 HD3.9 HG3.9
131 3.774 2.198 1 T 3.079e+05 0.00e+00 a 0 HD2.9 HB2.9
132 3.721 2.191 1 T 6.446e+05 0.00e+00 a 0 HD3.9 HB2.9
133 3.535 1.964 1 T 1.330e+06 0.00e+00 a 0 HD3.8 HG2.8
134 3.542 2.058 1 T 9.744e+04 0.00e+00 a 0 HD3.8 HB3.8
135 3.607 1.996 1 T 4.436e+05 0.00e+00 a 0 HD2.8 HG2.8
136 3.770 1.375 1 T 9.339e+04 0.00e+00 a 0 HD2.9 HB3.9
137 3.719 1.371 1 T 1.444e+05 0.00e+00 a 0 HD3.9 HB3.9
138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD3.2 HB3.2
138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD2.2 HB3.2
139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG3.2
139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG2.2
139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG3.2
139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG2.2
140 3.224 2.827 1 T 5.749e+06 0.00e+00 a 0 HB2.14 HB3.14
141 3.198 2.829 1 T 5.150e+06 0.00e+00 a 0 HB2.14 HB3.14
143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD3.5
143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD2.5
143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD3.5
143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD2.5
144 2.707 2.205 1 T 4.858e+06 0.00e+00 a 0 HB2.3 HB3.3
145 2.498 2.256 1 T 1.685e+05 0.00e+00 a 0 HB2.13 HG2.13
146 2.507 2.060 1 T 4.030e+06 0.00e+00 a 0 HB2.13 HB3.13
147 2.475 1.967 1 T 6.536e+05 0.00e+00 a 0 HB2.8 HG2.8
148 2.470 1.849 1 T 1.163e+06 0.00e+00 a 0 HB2.8 HG3.8
149 2.466 2.057 1 T 2.700e+06 0.00e+00 a 0 HB2.8 HB3.8
150 2.246 2.059 1 T 2.172e+06 0.00e+00 a 0 HG2.13 HB3.13
151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD2.5
151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD3.5
152 2.101 1.549 1 T 9.800e+05 0.00e+00 a 0 HB2.5 HG2.5
153 2.103 1.456 1 T 5.070e+05 0.00e+00 a 0 HB2.5 HG3.5
154 2.219 1.374 1 T 1.076e+06 0.00e+00 a 0 - -
155 2.142 1.377 1 T 1.040e+06 0.00e+00 a 0 - -
156 1.918 1.681 1 T 4.254e+06 0.00e+00 a 0 HB3.2 HG3.2
157 1.541 0.482 1 T 7.460e+05 0.00e+00 a 0 HB.10 QG2.10
158 1.560 0.959 1 T 9.300e+05 0.00e+00 a 0 HB.10 HG13.10
159 1.483 0.868 1 T 3.021e+06 0.00e+00 a 0 - -
164 1.271 0.745 1 T 2.464e+06 0.00e+00 a 0 HG12.10 QD1.10
165 1.244 0.956 1 T 6.538e+06 0.00e+00 a 0 HG12.10 HG13.10
166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QD1.7
166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QG2.7
167 0.943 0.745 1 T 7.420e+06 0.00e+00 a 0 HG13.10 QD1.10
168 1.682 1.459 1 T 2.584e+06 0.00e+00 a 0 HB3.5 HG3.5
169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD2.5 HG2.5
169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD3.5 HG2.5
170 1.474 1.102 1 T 9.274e+05 0.00e+00 a 0 HG12.7 HG13.7
171 1.492 1.079 1 T 1.014e+06 0.00e+00 a 0 - -
172 1.440 1.074 1 T 3.448e+05 0.00e+00 a 0 - -
173 1.470 1.038 1 T 6.778e+05 0.00e+00 a 0 - -
174 1.254 0.482 1 T 1.014e+05 0.00e+00 a 0 - -
175 3.606 2.459 1 T 7.247e+04 0.00e+00 a 0 HD2.8 HB2.8
176 3.543 2.460 1 T 1.129e+05 0.00e+00 a 0 HD3.8 HB2.8
177 3.529 2.458 1 T 1.148e+05 0.00e+00 a 0 HD3.8 HB2.8
178 3.444 3.037 1 T 1.986e+06 0.00e+00 a 0 - -
179 3.458 3.002 1 T 3.026e+06 0.00e+00 a 0 - -
180 3.413 2.996 1 T 7.001e+05 0.00e+00 a 0 - -
181 3.441 2.946 1 T 2.081e+06 0.00e+00 a 0 - -
182 2.046 4.446 1 T 6.114e+05 0.00e+00 a 0 HB2.2 HA.2
183 1.927 4.439 1 T 3.570e+05 0.00e+00 a 0 HB3.2 HA.2
184 2.082 4.563 1 T 5.181e+05 0.00e+00 a 0 HB2.5 HA.5
185 7.245 5.454 1 T 1.743e+05 0.00e+00 a 0 QD.12 HA.11
186 7.246 5.793 1 T 1.532e+05 0.00e+00 a 0 QD.12 HA.3
188 8.970 7.886 1 T 1.172e+05 0.00e+00 a 0 H.12 H.14
189 7.885 8.514 1 T 1.704e+06 0.00e+00 a 0 H.2 H.1
190 7.888 8.971 1 T 1.681e+05 0.00e+00 a 0 H.2 H.12
191 7.231 8.529 1 T 6.248e+05 0.00e+00 a 0 H.6 H.5
192 7.245 8.970 1 T 3.773e+05 0.00e+00 a 0 QD.12 H.12
193 7.296 8.819 1 T 1.750e+05 0.00e+00 a 0 H.10 H.4
194 7.233 8.816 1 T 1.360e+05 0.00e+00 a 0 H.6 H.4
195 7.482 8.643 1 T 4.492e+05 0.00e+00 a 0 - -
196 7.481 8.566 1 T 4.287e+05 0.00e+00 a 0 - -
197 7.483 5.339 1 T 2.687e+05 0.00e+00 a 0 - -
198 7.483 4.142 1 T 1.539e+05 0.00e+00 a 0 - -
199 7.482 1.370 1 T 1.098e+05 0.00e+00 a 0 - HB3.9
200 7.231 0.741 1 T 1.985e+05 0.00e+00 a 0 H.6 QD1.10
201 7.236 1.551 1 T 1.593e+05 0.00e+00 a 0 - HB.10
202 8.232 1.071 1 T 1.100e+05 0.00e+00 a 0 H.7 HG13.7
203 8.522 1.046 1 T 1.157e+05 0.00e+00 a 0 - -
204 8.532 1.549 1 T 1.722e+05 0.00e+00 a 0 H.5 HG2.5
205 8.749 2.046 1 T 1.069e+05 0.00e+00 a 0 H.3 HB2.2
206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG2.2
206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG3.2
207 8.512 2.993 1 T 1.116e+05 0.00e+00 a 0 H.1 HB3.12
208 7.245 2.661 1 T 1.082e+05 0.00e+00 a 0 - -
209 8.819 4.044 1 T 1.018e+05 0.00e+00 a 0 H.4 HA.9
210 8.514 4.187 1 T 1.301e+05 0.00e+00 a 0 H.1 -
211 8.753 4.323 1 T 1.242e+05 0.00e+00 a 0 H.3 HG3.3
212 8.706 4.365 1 T 1.425e+05 0.00e+00 a 0 - -
213 7.232 3.921 1 T 1.665e+05 0.00e+00 a 0 H.6 HB2.6
214 8.411 5.552 1 T 1.737e+05 0.00e+00 a 0 - -
215 7.375 7.112 1 T 1.716e+05 0.00e+00 a 0 - -
216 5.457 5.795 1 T 1.120e+06 0.00e+00 a 0 HA.11 HA.3
217 5.797 4.574 1 T 1.352e+05 0.00e+00 a 0 HA.3 HG2.3
218 4.284 1.808 1 T 1.033e+05 0.00e+00 a 0 HA.7 HB.7
219 4.487 3.767 1 T 2.992e+06 0.00e+00 a 0 HA2.1 HA3.1
220 3.779 4.469 1 T 4.593e+06 0.00e+00 a 0 HA3.1 HA2.1
221 3.748 4.469 1 T 4.444e+06 0.00e+00 a 0 HA3.1 HA2.1
222 4.323 4.576 1 T 1.934e+06 0.00e+00 a 0 HG3.3 HG2.3
223 3.912 4.374 1 T 7.826e+05 0.00e+00 a 0 HB2.6 HA.6
224 3.780 4.371 1 T 7.970e+05 0.00e+00 a 0 HB3.6 HA.6
225 3.457 4.963 1 T 4.089e+05 0.00e+00 a 0 HB2.12 HA.12
226 3.419 4.965 1 T 4.702e+05 0.00e+00 a 0 HB2.12 HA.12
227 2.992 4.964 1 T 3.171e+05 0.00e+00 a 0 HB3.12 HA.12
228 3.441 2.994 1 T 7.734e+05 0.00e+00 a 0 HB2.12 HB3.12
229 3.025 3.436 1 T 1.069e+06 0.00e+00 a 0 - -
230 2.963 3.436 1 T 2.941e+06 0.00e+00 a 0 - -
231 2.983 3.405 1 T 2.677e+06 0.00e+00 a 0 - -
232 2.986 3.444 1 T 1.331e+06 0.00e+00 a 0 HB3.12 HB2.12
233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD2.13
233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD3.13
234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD3.13
234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD2.13
235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD3.13
235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD2.13
236 2.995 2.045 1 T 1.789e+05 0.00e+00 a 0 HB3.12 HB2.2
237 2.993 1.928 1 T 1.054e+05 0.00e+00 a 0 HB3.12 HB3.2
238 3.232 4.587 1 T 4.035e+05 0.00e+00 a 0 HB2.14 HA.14
239 3.190 4.588 1 T 4.902e+05 0.00e+00 a 0 HB2.14 HA.14
240 2.847 4.586 1 T 4.279e+05 0.00e+00 a 0 HB3.14 HA.14
241 2.806 4.587 1 T 3.499e+05 0.00e+00 a 0 HB3.14 HA.14
242 2.840 3.210 1 T 5.095e+06 0.00e+00 a 0 HB3.14 HB2.14
243 2.812 3.208 1 T 5.386e+06 0.00e+00 a 0 HB3.14 HB2.14
244 3.152 5.455 1 T 1.086e+06 0.00e+00 a 0 HB2.11 HA.11
245 3.067 5.468 1 T 3.784e+05 0.00e+00 a 0 HB3.11 HA.11
246 3.049 4.327 1 T 4.817e+05 0.00e+00 a 0 HB3.11 HG3.3
247 3.144 4.327 1 T 8.572e+05 0.00e+00 a 0 HB2.11 HG3.3
248 3.172 4.327 1 T 6.109e+05 0.00e+00 a 0 HB2.11 HG3.3
249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD2.2
249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD3.2
250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD2.2
250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD3.2
251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD3.2
251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD2.2
252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD3.2
252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD2.2
253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE2.5
253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE3.5
253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE2.5
253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE3.5
254 1.452 2.090 1 T 8.933e+05 0.00e+00 a 0 HG3.5 HB2.5
255 1.534 2.088 1 T 1.469e+06 0.00e+00 a 0 HG2.5 HB2.5
256 1.468 1.710 1 T 4.495e+06 0.00e+00 a 0 - -
257 1.554 1.728 1 T 7.834e+06 0.00e+00 a 0 - -
258 2.463 5.092 1 T 7.156e+05 0.00e+00 a 0 HB2.8 HA.8
259 2.051 5.094 1 T 4.507e+05 0.00e+00 a 0 HB3.8 HA.8
260 2.132 5.093 1 T 1.215e+05 0.00e+00 a 0 HG2.9 HA.8
261 2.463 3.534 1 T 1.425e+05 0.00e+00 a 0 HB2.8 HD3.8
262 2.040 3.610 1 T 1.154e+05 0.00e+00 a 0 HB3.8 HD2.8
263 1.956 3.534 1 T 1.275e+06 0.00e+00 a 0 HG2.8 HD3.8
264 1.965 3.601 1 T 3.457e+05 0.00e+00 a 0 HG2.8 HD2.8
265 1.848 3.534 1 T 1.097e+06 0.00e+00 a 0 HG3.8 HD3.8
266 1.879 3.608 1 T 2.960e+05 0.00e+00 a 0 HG3.8 HD2.8
267 1.823 3.603 1 T 5.173e+05 0.00e+00 a 0 HG3.8 HD2.8
268 1.851 3.606 1 T 2.723e+05 0.00e+00 a 0 HG3.8 HD2.8
269 1.835 2.453 1 T 1.468e+06 0.00e+00 a 0 HG3.8 HB2.8
270 1.954 2.458 1 T 1.458e+06 0.00e+00 a 0 HG2.8 HB2.8
273 2.036 2.462 1 T 3.960e+06 0.00e+00 a 0 HB3.8 HB2.8
274 2.066 2.464 1 T 2.607e+06 0.00e+00 a 0 HB3.8 HB2.8
275 4.321 2.699 1 T 1.521e+05 0.00e+00 a 0 - -
276 2.187 2.692 1 T 6.269e+06 0.00e+00 a 0 HB3.3 HB2.3
277 2.703 4.332 1 T 2.607e+05 0.00e+00 a 0 HB2.3 HG3.3
278 2.192 4.324 1 T 3.346e+05 0.00e+00 a 0 HB3.3 HG3.3
279 2.215 4.327 1 T 3.588e+05 0.00e+00 a 0 HB3.3 HG3.3
280 1.801 4.308 1 T 2.880e+05 0.00e+00 a 0 HB.7 HA.7
281 1.467 4.316 1 T 1.314e+05 0.00e+00 a 0 HG12.7 HA.7
282 1.070 4.313 1 T 2.176e+05 0.00e+00 a 0 HG13.7 HA.7
283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QG2.7 HA.7
283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QD1.7 HA.7
284 1.110 1.812 1 T 1.265e+05 0.00e+00 a 0 HG13.7 HB.7
285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QG2.7 HB.7
285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QD1.7 HB.7
286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QD1.7 HB.7
286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QG2.7 HB.7
287 1.471 1.808 1 T 1.977e+05 0.00e+00 a 0 HG12.7 HB.7
288 0.860 1.468 1 T 5.303e+06 0.00e+00 a 0 - -
289 0.873 1.070 1 T 1.470e+07 0.00e+00 a 0 - -
290 1.066 1.508 1 T 6.710e+05 0.00e+00 a 0 HG13.7 HG12.7
291 1.095 1.458 1 T 4.856e+05 0.00e+00 a 0 HG13.7 HG12.7
292 1.046 1.462 1 T 1.337e+06 0.00e+00 a 0 HG13.7 HG12.7
293 1.846 0.859 1 T 5.892e+05 0.00e+00 a 0 - -
294 1.768 0.854 1 T 2.610e+05 0.00e+00 a 0 - -
295 1.784 1.071 1 T 2.990e+05 0.00e+00 a 0 - -
296 3.772 0.857 1 T 1.745e+05 0.00e+00 a 0 HD2.9 -
297 3.722 0.856 1 T 1.136e+05 0.00e+00 a 0 HD3.9 -
298 3.538 0.857 1 T 1.279e+05 0.00e+00 a 0 HD3.8 -
299 3.605 0.858 1 T 9.571e+04 0.00e+00 a 0 HD2.8 -
300 2.453 0.859 1 T 1.411e+05 0.00e+00 a 0 HB2.8 -
301 1.931 0.860 1 T 1.388e+05 0.00e+00 a 0 HB3.2 -
302 0.855 2.464 1 T 1.111e+05 0.00e+00 a 0 - HB2.8
303 0.855 2.423 1 T 8.710e+04 0.00e+00 a 0 - -
304 0.852 3.538 1 T 1.866e+05 0.00e+00 a 0 - HD3.8
305 0.856 3.775 1 T 2.257e+05 0.00e+00 a 0 - HB3.6
306 0.855 4.484 1 T 1.457e+05 0.00e+00 a 0 - -
307 0.854 5.093 1 T 7.637e+05 0.00e+00 a 0 - HA.8
309 1.576 4.046 1 T 2.117e+05 0.00e+00 a 0 HB.10 HA.10
310 0.959 4.041 1 T 1.395e+05 0.00e+00 a 0 HG13.10 HA.10
311 0.744 4.041 1 T 2.416e+05 0.00e+00 a 0 QD1.10 HA.10
312 0.479 4.041 1 T 5.728e+05 0.00e+00 a 0 QG2.10 HA.10
313 0.485 1.550 1 T 1.133e+06 0.00e+00 a 0 - -
314 0.743 1.550 1 T 3.826e+05 0.00e+00 a 0 - -
315 0.939 1.549 1 T 9.503e+05 0.00e+00 a 0 - -
316 0.952 0.480 1 T 2.520e+05 0.00e+00 a 0 - -
317 0.962 1.251 1 T 6.112e+06 0.00e+00 a 0 - -
318 0.733 1.250 1 T 4.444e+06 0.00e+00 a 0 - -
319 0.478 1.247 1 T 3.437e+05 0.00e+00 a 0 - -
320 0.480 0.960 1 T 2.823e+05 0.00e+00 a 0 - -
321 0.751 0.953 1 T 1.224e+07 0.00e+00 a 0 - -
322 1.552 0.745 1 T 2.547e+05 0.00e+00 a 0 - -
323 1.253 1.550 1 T 1.994e+05 0.00e+00 a 0 - -
324 1.388 4.045 1 T 2.300e+05 0.00e+00 a 0 HB3.9 HA.9
325 1.359 4.040 1 T 2.675e+05 0.00e+00 a 0 HB3.9 HA.9
326 1.366 3.773 1 T 1.360e+05 0.00e+00 a 0 HB3.9 HD2.9
327 1.362 3.730 1 T 1.443e+05 0.00e+00 a 0 HB3.9 HD2.9
328 2.211 3.769 1 T 2.263e+05 0.00e+00 a 0 HB2.9 HD2.9
329 2.207 3.728 1 T 2.058e+05 0.00e+00 a 0 - -
330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG2.9 HD2.9
330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG3.9 HD2.9
331 2.051 3.720 1 T 3.537e+05 0.00e+00 a 0 HB3.8 HD3.9
332 2.217 4.045 1 T 5.597e+05 0.00e+00 a 0 HB2.9 HA.9
333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG3.9 HA.9
333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG2.9 HA.9
334 1.400 2.140 1 T 8.396e+05 0.00e+00 a 0 - -
335 1.339 2.140 1 T 2.221e+05 0.00e+00 a 0 - -
336 1.373 2.217 1 T 2.237e+06 0.00e+00 a 0 HB3.9 HB2.9
337 3.771 2.055 1 T 2.779e+05 0.00e+00 a 0 HD2.9 HB3.8
338 3.719 2.055 1 T 4.420e+05 0.00e+00 a 0 HD3.9 HB3.8
339 3.719 2.458 1 T 2.522e+05 0.00e+00 a 0 HD3.9 HB2.8
340 3.770 2.460 1 T 1.276e+05 0.00e+00 a 0 HD2.9 HB2.8
341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD3.13
341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD2.13
342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD3.13
342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD2.13
343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD3.13
343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD2.13
344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD2.13
344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD3.13
345 2.506 4.452 1 T 7.706e+05 0.00e+00 a 0 HB2.13 HA.13
346 2.248 4.453 1 T 1.082e+05 0.00e+00 a 0 HG2.13 HA.13
347 2.147 4.453 1 T 1.689e+05 0.00e+00 a 0 HG3.13 HA.13
348 2.061 4.454 1 T 4.570e+05 0.00e+00 a 0 - -
349 2.062 2.256 1 T 1.377e+06 0.00e+00 a 0 - -
350 2.260 2.501 1 T 9.354e+05 0.00e+00 a 0 HG2.13 HB2.13
351 2.148 2.493 1 T 6.578e+05 0.00e+00 a 0 HG3.13 HB2.13
352 2.059 2.502 1 T 3.521e+06 0.00e+00 a 0 - -
353 2.693 5.795 1 T 2.988e+05 0.00e+00 a 0 HB2.3 HA.3
354 2.217 5.795 1 T 4.636e+05 0.00e+00 a 0 HB3.3 HA.3
355 2.187 5.795 1 T 5.432e+05 0.00e+00 a 0 HB3.3 HA.3
356 1.366 5.791 1 T 1.686e+05 0.00e+00 a 0 QG2.4 HA.3
357 4.330 5.794 1 T 1.655e+05 0.00e+00 a 0 HG3.3 HA.3
358 2.694 4.580 1 T 6.312e+05 0.00e+00 a 0 HB2.3 HG2.3
359 2.217 4.575 1 T 2.974e+05 0.00e+00 a 0 HB3.3 HG2.3
360 2.184 4.576 1 T 4.069e+05 0.00e+00 a 0 HB3.3 HG2.3
361 1.731 4.553 1 T -9.330e+03 0.00e+00 a 0 - -
362 1.698 4.558 1 T 3.447e+04 0.00e+00 a 0 - -
363 1.541 4.557 1 T 1.080e+05 0.00e+00 a 0 HG2.5 HA.5
364 1.461 4.560 1 T 1.137e+05 0.00e+00 a 0 HG3.5 HA.5
365 1.369 4.555 1 T 2.152e+06 0.00e+00 a 0 QG2.4 HB.4
366 1.370 4.498 1 T 7.171e+05 0.00e+00 a 0 QG2.4 HA.4
367 3.864 4.081 1 T 2.812e+05 0.00e+00 a 0 - -
368 3.649 3.080 1 T 2.638e+05 0.00e+00 a 0 - -
369 3.066 3.640 1 T 2.252e+05 0.00e+00 a 0 - -
370 4.072 3.856 1 T 2.516e+05 0.00e+00 a 0 - -
371 2.772 2.951 1 T 2.823e+05 0.00e+00 a 0 - -
372 2.942 2.766 1 T 3.093e+05 0.00e+00 a 0 - -
373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD3.13 HB3.12
373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD2.13 HB3.12
374 3.774 4.315 1 T 3.519e+05 0.00e+00 a 0 HD2.9 HA.7
375 3.716 4.317 1 T 2.321e+05 0.00e+00 a 0 HD3.9 HA.7
376 4.329 5.457 1 T 1.468e+05 0.00e+00 a 0 HG3.3 HA.11
377 2.456 3.720 1 T 1.540e+05 0.00e+00 a 0 HB2.8 HD3.9
378 3.147 4.578 1 T 1.730e+05 0.00e+00 a 0 HB2.11 HG2.3
379 3.172 4.576 1 T 3.628e+05 0.00e+00 a 0 HB2.11 HG2.3
380 3.854 4.391 1 T 2.220e+05 0.00e+00 a 0 - -
381 1.439 4.604 1 T 8.019e+04 0.00e+00 a 0 - -
382 1.687 4.437 1 T 2.259e+05 0.00e+00 a 0 HG2.2 HA.2
383 1.650 4.436 1 T 2.179e+05 0.00e+00 a 0 HG3.2 HA.2
384 1.694 1.923 1 T 4.157e+06 0.00e+00 a 0 HG2.2 HB3.2
385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD3.13 HB2.13
385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD2.13 HB2.13
386 4.466 2.061 1 T 9.811e+04 0.00e+00 a 0 - -
387 4.040 1.252 1 T 1.451e+05 0.00e+00 a 0 HA.10 HG12.10
388 4.407 3.869 1 T 2.069e+05 0.00e+00 a 0 - -
389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD3.2 HB2.2
389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD2.2 HB2.2
390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD2.2 HB2.2
390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD3.2 HB2.2
391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD3.2 HB2.2
391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD2.2 HB2.2
;
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 H . . 12 ppm . . . 4.76 . . 30654 1
2 . . H 1 H . . 12 ppm . . . 4.76 . . 30654 1
stop_
save_