Content for NMR-STAR saveframe, "spectral_peak_list_3"
save_spectral_peak_list_3
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_3
_Spectral_peak_list.Entry_ID 30223
_Spectral_peak_list.ID 3
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_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 .
_Spectral_peak_list.Chem_shift_reference_label .
_Spectral_peak_list.Experiment_ID 2
_Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 3
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details
;
Major state NOEs between Trp43 and Asp46/Asp47 were omitted
to allow CYANA to converge on the minor state.
See associated article TO BE PUBLISHED for further details.
;
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 3
# INAME 1 H
# INAME 2 C
# INAME 3 h
# CYANAFORMAT HCh
1 4.681 54.620 4.677 1 T 3.284e+02 0.00e+00 a 0 - - -
2 4.679 54.468 2.461 1 T 8.577e+00 0.00e+00 a 0 - - -
3 4.679 54.649 1.940 1 T 2.897e+01 0.00e+00 a 0 - - -
4 1.908 35.297 1.908 1 T 3.967e+02 0.00e+00 a 0 - - -
5 1.908 35.300 1.473 1 T 6.223e+00 0.00e+00 a 0 - - -
6 1.915 35.178 2.365 1 T 4.801e+00 0.00e+00 a 0 - - -
7 1.913 35.169 4.672 1 T 4.872e+00 0.00e+00 a 0 - - -
8 1.907 35.217 5.138 1 T 2.773e+00 0.00e+00 a 0 - - -
9 2.343 31.676 2.340 1 T 2.839e+02 0.00e+00 a 0 - - -
10 2.351 31.676 1.952 1 T 1.137e+01 0.00e+00 a 0 - - -
11 2.338 31.698 4.671 1 T 4.044e+00 0.00e+00 a 0 - - -
12 2.344 31.829 7.412 1 T 1.309e+00 0.00e+00 a 0 - - -
13 4.802 63.469 4.795 1 T 1.086e+02 0.00e+00 a 0 - - -
14 3.894 69.300 3.895 1 T 2.103e+02 0.00e+00 a 0 - - -
15 3.874 69.648 4.456 1 T 1.002e+01 0.00e+00 a 0 - - -
16 3.885 69.465 4.786 1 T 1.161e+01 0.00e+00 a 0 - - -
17 3.895 69.278 1.214 1 T 4.160e+01 0.00e+00 a 0 - - -
18 3.871 69.709 0.735 1 T 9.078e+00 0.00e+00 a 0 - - -
19 3.876 69.758 0.459 1 T 4.206e+00 0.00e+00 a 0 - - -
20 1.148 21.735 4.180 1 T 1.464e+01 0.00e+00 a 0 - - -
21 1.152 21.758 4.385 1 T 9.370e+00 0.00e+00 a 0 - - -
22 1.149 21.743 1.156 1 T 7.094e+02 0.00e+00 a 0 - - -
23 1.139 21.862 0.757 1 T 1.779e+01 0.00e+00 a 0 - - -
24 1.227 21.517 1.222 1 T 2.172e+03 0.00e+00 a 0 - - -
25 1.248 21.287 3.970 1 T 3.834e+01 0.00e+00 a 0 - - -
26 1.221 21.597 4.323 1 T 3.952e+01 0.00e+00 a 0 - - -
27 1.239 21.668 4.774 1 T 3.052e+01 0.00e+00 a 0 - - -
28 1.220 21.338 5.415 1 T 7.253e+00 0.00e+00 a 0 - - -
29 1.219 21.290 5.890 1 T 9.649e+00 0.00e+00 a 0 - - -
30 1.223 21.053 3.706 1 T 1.744e+01 0.00e+00 a 0 - - -
31 1.220 21.454 1.923 1 T 1.244e+01 0.00e+00 a 0 - - -
32 5.368 56.992 5.370 1 T 1.000e+02 0.00e+00 a 0 - - -
33 5.367 57.033 3.410 1 T 7.910e+00 0.00e+00 a 0 - - -
34 5.362 57.053 2.965 1 T 4.794e+00 0.00e+00 a 0 - - -
35 5.369 57.048 1.907 1 T 7.169e+00 0.00e+00 a 0 - - -
36 5.363 56.975 1.244 1 T 2.878e+00 0.00e+00 a 0 - - -
37 5.369 57.098 7.400 1 T 4.808e+00 0.00e+00 a 0 - - -
38 2.952 44.141 2.961 1 T 7.774e+00 0.00e+00 a 0 - - -
39 2.952 44.141 3.410 1 T 7.774e+00 0.00e+00 a 0 - - -
40 2.947 44.117 0.501 1 T 3.231e+00 0.00e+00 a 0 - - -
41 2.901 44.100 7.089 1 T 2.665e+00 0.00e+00 a 0 - - -
42 2.947 44.126 7.338 1 T 3.797e+00 0.00e+00 a 0 - - -
43 5.387 54.769 5.399 1 T 4.179e+01 0.00e+00 a 0 - - -
44 5.387 54.776 5.890 1 T 8.082e+00 0.00e+00 a 0 - - -
45 5.388 54.727 5.635 1 T 1.436e+01 0.00e+00 a 0 - - -
46 5.388 54.656 4.343 1 T 2.248e+00 0.00e+00 a 0 - - -
47 5.386 54.777 7.247 1 T 2.310e+00 0.00e+00 a 0 - - -
48 5.386 54.797 1.924 1 T 6.282e+00 0.00e+00 a 0 - - -
49 5.390 54.645 1.481 1 T 3.451e+00 0.00e+00 a 0 - - -
50 5.384 54.734 1.219 1 T 6.836e+00 0.00e+00 a 0 - - -
51 1.963 36.446 5.389 1 T 1.926e+00 0.00e+00 a 0 - - -
52 1.964 36.308 2.306 1 T 7.317e+00 0.00e+00 a 0 - - -
53 1.883 36.442 5.385 1 T 3.228e+00 0.00e+00 a 0 - - -
54 1.891 36.393 5.606 1 T 3.404e+00 0.00e+00 a 0 - - -
55 1.868 34.717 1.868 1 T 3.967e+02 0.00e+00 a 0 - - -
56 1.460 25.414 1.445 1 T 2.232e+02 0.00e+00 a 0 - - -
57 1.454 25.345 2.980 1 T 3.865e+00 0.00e+00 a 0 - - -
58 1.454 25.382 4.108 1 T 4.006e+00 0.00e+00 a 0 - - -
59 1.619 29.147 2.863 1 T 9.658e+00 0.00e+00 a 0 - - -
60 1.611 29.153 1.607 1 T 4.222e+02 0.00e+00 a 0 - - -
61 1.604 29.228 3.695 1 T 3.066e+00 0.00e+00 a 0 - - -
62 1.634 29.074 1.056 1 T 3.780e+00 0.00e+00 a 0 - - -
63 1.625 29.013 0.820 1 T 4.311e+00 0.00e+00 a 0 - - -
64 2.768 41.756 2.818 1 T 1.140e+02 0.00e+00 a 0 - - -
65 2.767 41.852 3.167 1 T 2.912e+00 0.00e+00 a 0 - - -
66 2.772 41.845 1.902 1 T 3.470e+00 0.00e+00 a 0 - - -
67 2.772 41.806 1.633 1 T 5.266e+00 0.00e+00 a 0 - - -
68 2.774 41.868 1.229 1 T 2.171e+00 0.00e+00 a 0 - - -
69 5.431 49.973 5.423 1 T 8.103e+01 0.00e+00 a 0 - - -
70 5.429 50.005 3.029 1 T 6.817e+00 0.00e+00 a 0 - - -
71 5.437 50.072 1.010 1 T 2.615e+00 0.00e+00 a 0 - - -
72 5.428 49.961 0.119 1 T 2.136e+01 0.00e+00 a 0 - - -
73 0.130 18.737 0.121 1 T 2.716e+02 0.00e+00 a 0 - - -
74 0.132 18.825 0.728 1 T 6.376e+00 0.00e+00 a 0 - - -
75 0.137 18.740 3.040 1 T 3.959e+00 0.00e+00 a 0 - - -
76 0.128 18.683 5.423 1 T 9.964e+00 0.00e+00 a 0 - - -
77 0.129 18.689 6.624 1 T 4.254e+00 0.00e+00 a 0 - - -
78 0.132 18.669 7.057 1 T 2.858e+00 0.00e+00 a 0 - - -
79 4.338 60.413 5.532 1 T 1.200e+01 0.00e+00 a 0 - - -
80 4.370 59.906 5.155 1 T 1.109e+01 0.00e+00 a 0 - - -
81 4.376 60.257 4.379 1 T 3.489e+02 0.00e+00 a 0 - - -
82 4.367 60.040 3.891 1 T 3.224e+00 0.00e+00 a 0 - - -
83 4.342 60.382 1.929 1 T 5.590e+00 0.00e+00 a 0 - - -
84 4.342 60.386 1.454 1 T 5.588e+00 0.00e+00 a 0 - - -
85 4.377 60.326 1.075 1 T 4.051e+01 0.00e+00 a 0 - - -
86 4.342 60.378 0.838 1 T 1.841e+01 0.00e+00 a 0 - - -
87 4.362 59.951 0.361 1 T 2.784e+00 0.00e+00 a 0 - - -
88 4.366 59.956 -0.167 1 T 8.608e+00 0.00e+00 a 0 - - -
89 4.361 59.940 0.086 1 T 5.004e+00 0.00e+00 a 0 - - -
90 4.370 59.949 -0.441 1 T 4.474e+00 0.00e+00 a 0 - - -
91 4.365 59.921 -0.850 1 T 9.974e+00 0.00e+00 a 0 - - -
92 4.295 61.329 4.288 1 T 1.006e+02 0.00e+00 a 0 - - -
93 4.293 61.380 3.236 1 T 1.167e+01 0.00e+00 a 0 - - -
94 4.293 61.400 2.746 1 T 3.726e+00 0.00e+00 a 0 - - -
95 4.299 61.355 2.272 1 T 3.218e+00 0.00e+00 a 0 - - -
96 4.294 61.241 6.700 1 T 5.908e+00 0.00e+00 a 0 - - -
97 4.170 61.616 4.172 1 T 6.073e+01 0.00e+00 a 0 - - -
98 4.168 61.642 3.514 1 T 4.328e+00 0.00e+00 a 0 - - -
99 4.167 61.550 1.367 1 T 3.208e+00 0.00e+00 a 0 - - -
100 4.171 61.590 5.086 1 T 1.144e+01 0.00e+00 a 0 - - -
101 4.178 61.659 6.732 1 T 2.481e+00 0.00e+00 a 0 - - -
102 4.171 61.609 7.401 1 T 7.754e+00 0.00e+00 a 0 - - -
103 4.188 59.754 3.943 1 T 1.323e+01 0.00e+00 a 0 - - -
104 4.181 59.800 1.475 1 T 5.021e+00 0.00e+00 a 0 - - -
105 4.180 59.860 1.194 1 T 3.957e+00 0.00e+00 a 0 - - -
106 4.180 59.826 0.713 1 T 9.987e+00 0.00e+00 a 0 - - -
107 4.180 59.799 0.424 1 T 5.075e+00 0.00e+00 a 0 - - -
108 4.183 59.851 0.098 1 T 4.232e+00 0.00e+00 a 0 - - -
109 4.180 59.798 -0.170 1 T 5.059e+00 0.00e+00 a 0 - - -
110 1.912 39.189 4.978 1 T 3.057e+00 0.00e+00 a 0 - - -
111 1.914 39.268 4.340 1 T 2.483e+00 0.00e+00 a 0 - - -
112 1.908 39.268 1.921 1 T 3.729e+01 0.00e+00 a 0 - - -
113 1.918 39.266 1.469 1 T 3.223e+00 0.00e+00 a 0 - - -
114 1.901 39.277 0.841 1 T 1.157e+01 0.00e+00 a 0 - - -
115 1.460 25.414 1.445 1 T 2.232e+02 0.00e+00 a 0 - - -
116 1.459 27.585 1.115 1 T 2.587e+01 0.00e+00 a 0 - - -
117 1.456 27.584 0.847 1 T 1.557e+01 0.00e+00 a 0 - - -
118 1.456 27.886 1.917 1 T 6.142e+00 0.00e+00 a 0 - - -
119 1.459 28.280 2.929 1 T 4.601e+00 0.00e+00 a 0 - - -
120 1.460 27.725 4.318 1 T 2.717e+00 0.00e+00 a 0 - - -
121 1.471 28.404 4.189 1 T 2.444e+00 0.00e+00 a 0 - - -
122 1.120 27.629 1.114 1 T 2.846e+01 0.00e+00 a 0 - - -
123 1.129 27.640 0.842 1 T 1.099e+01 0.00e+00 a 0 - - -
124 1.130 27.659 1.446 1 T 1.867e+01 0.00e+00 a 0 - - -
125 1.124 27.548 1.934 1 T 4.774e+00 0.00e+00 a 0 - - -
126 1.126 27.650 4.315 1 T 3.139e+00 0.00e+00 a 0 - - -
127 1.124 27.460 5.524 1 T 2.021e+00 0.00e+00 a 0 - - -
128 0.806 12.952 0.807 1 T 7.517e+02 0.00e+00 a 0 - - -
129 0.855 17.158 0.851 1 T 6.283e+02 0.00e+00 a 0 - - -
130 0.855 17.183 1.435 1 T 1.221e+01 0.00e+00 a 0 - - -
131 0.855 17.155 1.930 1 T 3.019e+01 0.00e+00 a 0 - - -
132 0.856 17.147 4.328 1 T 2.043e+01 0.00e+00 a 0 - - -
133 4.046 58.724 4.040 1 T 1.182e+02 0.00e+00 a 0 - - -
134 4.042 60.229 1.646 1 T 1.101e+01 0.00e+00 a 0 - - -
135 4.045 60.143 0.766 1 T 4.485e+00 0.00e+00 a 0 - - -
136 4.053 60.166 7.127 1 T 3.817e+00 0.00e+00 a 0 - - -
137 4.030 60.118 7.386 1 T 3.032e+00 0.00e+00 a 0 - - -
138 1.495 38.816 1.483 1 T 4.154e+01 0.00e+00 a 0 - - -
139 1.490 38.793 0.671 1 T 8.028e+00 0.00e+00 a 0 - - -
140 1.488 38.858 0.420 1 T 3.934e+00 0.00e+00 a 0 - - -
141 1.498 39.035 4.175 1 T 3.523e+00 0.00e+00 a 0 - - -
142 0.739 25.623 0.612 1 T 4.811e+01 0.00e+00 a 0 - - -
143 0.745 27.221 1.218 1 T 6.797e+00 0.00e+00 a 0 - - -
144 0.470 13.787 0.464 1 T 1.853e+02 0.00e+00 a 0 - - -
145 0.469 13.782 -0.024 1 T 4.912e+01 0.00e+00 a 0 - - -
146 0.475 13.719 0.233 1 T 1.160e+01 0.00e+00 a 0 - - -
147 0.468 13.790 1.217 1 T 1.105e+01 0.00e+00 a 0 - - -
148 0.473 13.757 1.485 1 T 7.432e+00 0.00e+00 a 0 - - -
149 0.665 17.825 0.663 1 T 2.466e+02 0.00e+00 a 0 - - -
150 0.666 17.822 0.375 1 T 5.742e+01 0.00e+00 a 0 - - -
151 0.665 17.808 1.174 1 T 7.579e+00 0.00e+00 a 0 - - -
152 0.665 17.802 1.477 1 T 1.599e+01 0.00e+00 a 0 - - -
153 0.665 17.814 4.173 1 T 9.798e+00 0.00e+00 a 0 - - -
154 0.672 17.784 5.144 1 T 3.022e+00 0.00e+00 a 0 - - -
155 5.266 51.010 5.270 1 T 1.582e+02 0.00e+00 a 0 - - -
156 5.265 51.007 2.951 1 T 9.359e+00 0.00e+00 a 0 - - -
157 5.263 50.958 2.514 1 T 8.229e+00 0.00e+00 a 0 - - -
158 5.261 50.908 1.748 1 T 4.210e+00 0.00e+00 a 0 - - -
159 5.264 50.959 1.465 1 T 6.013e+00 0.00e+00 a 0 - - -
160 2.928 38.472 2.962 1 T 8.626e+01 0.00e+00 a 0 - - -
161 2.956 37.954 2.516 1 T 1.658e+01 0.00e+00 a 0 - - -
162 2.959 37.997 4.739 1 T 4.928e+00 0.00e+00 a 0 - - -
163 2.965 37.948 5.269 1 T 4.096e+00 0.00e+00 a 0 - - -
164 2.496 37.978 2.498 1 T 2.965e+01 0.00e+00 a 0 - - -
165 2.493 37.962 2.955 1 T 1.506e+01 0.00e+00 a 0 - - -
166 2.508 38.104 4.735 1 T 3.657e+00 0.00e+00 a 0 - - -
167 2.493 38.029 5.271 1 T 4.173e+00 0.00e+00 a 0 - - -
168 4.517 44.633 4.099 1 T 2.120e+01 0.00e+00 a 0 - - -
169 4.516 44.666 4.518 1 T 2.714e+01 0.00e+00 a 0 - - -
170 4.116 44.637 4.515 1 T 2.829e+01 0.00e+00 a 0 - - -
171 4.118 44.712 4.115 1 T 6.206e+01 0.00e+00 a 0 - - -
172 4.127 45.061 3.679 1 T 1.431e+01 0.00e+00 a 0 - - -
173 4.104 58.878 4.107 1 T 2.978e+02 0.00e+00 a 0 - - -
174 4.101 58.837 2.967 1 T 2.724e+00 0.00e+00 a 0 - - -
175 4.104 58.880 1.824 1 T 3.507e+01 0.00e+00 a 0 - - -
176 4.104 58.889 1.452 1 T 1.447e+01 0.00e+00 a 0 - - -
177 1.831 32.475 1.826 1 T 2.844e+02 0.00e+00 a 0 - - -
178 1.842 32.211 1.586 1 T 1.893e+01 0.00e+00 a 0 - - -
179 1.841 32.175 3.723 1 T 1.525e+01 0.00e+00 a 0 - - -
180 1.823 32.661 4.108 1 T 1.158e+01 0.00e+00 a 0 - - -
181 1.348 25.419 0.627 1 T 4.407e+00 0.00e+00 a 0 - - -
182 1.337 25.011 1.831 1 T 7.655e+00 0.00e+00 a 0 - - -
183 2.888 41.860 2.888 1 T 1.070e+03 0.00e+00 a 0 - - -
184 2.872 41.803 1.869 1 T 4.774e+00 0.00e+00 a 0 - - -
185 2.882 41.809 1.598 1 T 2.211e+01 0.00e+00 a 0 - - -
186 2.888 41.868 1.324 1 T 7.260e+00 0.00e+00 a 0 - - -
187 2.976 41.924 2.972 1 T 1.097e+03 0.00e+00 a 0 - - -
188 2.976 41.886 1.667 1 T 1.371e+01 0.00e+00 a 0 - - -
189 2.970 42.036 1.456 1 T 9.745e+00 0.00e+00 a 0 - - -
190 2.825 42.017 2.536 1 T 4.015e+01 0.00e+00 a 0 - - -
191 2.804 41.997 4.127 1 T 7.117e+00 0.00e+00 a 0 - - -
192 2.816 42.031 6.391 1 T 4.168e+00 0.00e+00 a 0 - - -
193 3.051 42.373 4.679 1 T 1.571e+01 0.00e+00 a 0 - - -
194 4.371 62.087 4.383 1 T 2.775e+02 0.00e+00 a 0 - - -
195 4.371 62.117 1.158 1 T 2.392e+01 0.00e+00 a 0 - - -
196 4.206 69.800 4.204 1 T 2.688e+02 0.00e+00 a 0 - - -
197 4.205 69.817 1.158 1 T 3.512e+01 0.00e+00 a 0 - - -
198 4.455 55.055 4.451 1 T 2.096e+02 0.00e+00 a 0 - - -
199 4.454 54.956 5.100 1 T 2.410e+01 0.00e+00 a 0 - - -
200 4.455 54.936 1.454 1 T 9.491e+00 0.00e+00 a 0 - - -
201 4.456 54.940 0.888 1 T 8.789e+00 0.00e+00 a 0 - - -
202 1.567 43.705 1.495 1 T 2.649e+01 0.00e+00 a 0 - - -
203 1.575 43.701 1.102 1 T 3.547e+00 0.00e+00 a 0 - - -
204 1.565 43.647 0.879 1 T 3.404e+00 0.00e+00 a 0 - - -
205 1.574 43.569 4.449 1 T 2.127e+00 0.00e+00 a 0 - - -
206 1.460 43.617 4.458 1 T 2.247e+00 0.00e+00 a 0 - - -
207 1.459 43.696 1.511 1 T 2.884e+01 0.00e+00 a 0 - - -
208 1.461 43.608 1.115 1 T 4.932e+00 0.00e+00 a 0 - - -
209 1.468 43.691 0.875 1 T 4.117e+00 0.00e+00 a 0 - - -
210 0.901 24.239 0.895 1 T 8.618e+02 0.00e+00 a 0 - - -
211 0.900 24.201 1.476 1 T 1.970e+01 0.00e+00 a 0 - - -
212 0.901 24.257 3.871 1 T 3.264e+00 0.00e+00 a 0 - - -
213 0.901 24.218 4.449 1 T 9.336e+00 0.00e+00 a 0 - - -
214 0.906 24.111 5.099 1 T 2.787e+00 0.00e+00 a 0 - - -
215 0.908 24.247 6.660 1 T 4.025e+00 0.00e+00 a 0 - - -
216 0.821 24.280 7.127 1 T 4.030e+00 0.00e+00 a 0 - - -
217 0.901 24.309 7.384 1 T 2.067e+00 0.00e+00 a 0 - - -
218 5.124 53.876 5.128 1 T 1.286e+02 0.00e+00 a 0 - - -
219 5.100 53.977 4.451 1 T 6.261e+00 0.00e+00 a 0 - - -
220 5.123 53.893 1.906 1 T 9.297e+00 0.00e+00 a 0 - - -
221 5.122 53.873 1.725 1 T 1.109e+01 0.00e+00 a 0 - - -
222 5.122 53.882 1.473 1 T 1.223e+01 0.00e+00 a 0 - - -
223 5.125 54.008 0.665 1 T 4.006e+00 0.00e+00 a 0 - - -
224 1.755 34.961 1.747 1 T 2.984e+01 0.00e+00 a 0 - - -
225 1.747 35.016 1.472 1 T 7.483e+00 0.00e+00 a 0 - - -
226 1.741 35.057 5.134 1 T 2.627e+00 0.00e+00 a 0 - - -
227 1.461 25.021 5.229 1 T 3.333e+00 0.00e+00 a 0 - - -
228 1.455 24.280 0.886 1 T 6.592e+00 0.00e+00 a 0 - - -
229 1.781 28.992 1.725 1 T 8.456e+01 0.00e+00 a 0 - - -
230 1.782 28.946 2.970 1 T 3.482e+00 0.00e+00 a 0 - - -
231 1.783 28.857 5.190 1 T 2.254e+00 0.00e+00 a 0 - - -
232 1.679 28.908 2.962 1 T 6.848e+00 0.00e+00 a 0 - - -
233 1.611 29.153 1.607 1 T 4.222e+02 0.00e+00 a 0 - - -
234 3.051 42.373 4.679 1 T 1.571e+01 0.00e+00 a 0 - - -
235 2.976 41.924 2.972 1 T 1.097e+03 0.00e+00 a 0 - - -
236 4.192 45.083 4.190 1 T 1.420e+02 0.00e+00 a 0 - - -
237 4.194 45.091 4.922 1 T 1.153e+01 0.00e+00 a 0 - - -
238 4.193 45.127 5.758 1 T 2.699e+00 0.00e+00 a 0 - - -
239 4.156 45.003 3.678 1 T 1.517e+01 0.00e+00 a 0 - - -
240 4.155 44.997 3.447 1 T 3.467e+00 0.00e+00 a 0 - - -
241 4.084 44.637 4.519 1 T 3.073e+01 0.00e+00 a 0 - - -
242 4.084 44.663 4.108 1 T 5.210e+01 0.00e+00 a 0 - - -
243 3.666 44.932 3.678 1 T 1.778e+01 0.00e+00 a 0 - - -
244 3.668 45.049 3.446 1 T 5.775e+00 0.00e+00 a 0 - - -
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500 4.193 56.680 1.895 1 T 1.041e+01 0.00e+00 a 0 - - -
501 4.188 56.711 1.464 1 T 8.072e+00 0.00e+00 a 0 - - -
502 4.185 56.695 1.233 1 T 9.910e+00 0.00e+00 a 0 - - -
503 5.162 57.811 7.472 1 T 2.624e+00 0.00e+00 a 0 - - -
504 5.161 57.673 5.381 1 T 1.787e+01 0.00e+00 a 0 - - -
505 5.159 57.688 5.160 1 T 7.825e+01 0.00e+00 a 0 - - -
506 5.159 57.688 4.369 1 T 1.271e+01 0.00e+00 a 0 - - -
507 5.161 57.703 3.231 1 T 1.627e+01 0.00e+00 a 0 - - -
508 5.165 57.706 -0.860 1 T 2.756e+00 0.00e+00 a 0 - - -
509 3.240 30.030 3.228 1 T 3.478e+01 0.00e+00 a 0 - - -
510 3.242 30.057 5.155 1 T 2.759e+00 0.00e+00 a 0 - - -
511 3.234 29.977 7.490 1 T 3.791e+00 0.00e+00 a 0 - - -
512 4.245 71.795 4.243 1 T 1.671e+02 0.00e+00 a 0 - - -
513 4.250 71.788 4.814 1 T 1.607e+01 0.00e+00 a 0 - - -
514 4.244 71.777 1.228 1 T 3.344e+01 0.00e+00 a 0 - - -
515 1.139 21.862 0.757 1 T 1.779e+01 0.00e+00 a 0 - - -
516 4.954 56.912 4.949 1 T 6.322e+01 0.00e+00 a 0 - - -
517 4.954 56.843 5.700 1 T 1.346e+01 0.00e+00 a 0 - - -
518 4.956 57.014 2.963 1 T 7.686e+00 0.00e+00 a 0 - - -
519 4.952 57.004 2.573 1 T 5.182e+00 0.00e+00 a 0 - - -
520 4.956 57.163 1.093 1 T 1.664e+00 0.00e+00 a 0 - - -
521 2.956 41.581 2.585 1 T 1.089e+01 0.00e+00 a 0 - - -
522 2.963 41.458 4.972 1 T 2.856e+00 0.00e+00 a 0 - - -
523 2.578 41.455 4.935 1 T 2.374e+00 0.00e+00 a 0 - - -
524 2.608 40.161 2.776 1 T 2.781e+01 0.00e+00 a 0 - - -
525 4.592 51.762 4.598 1 T 1.694e+02 0.00e+00 a 0 - - -
526 4.599 51.847 2.605 1 T 1.106e+01 0.00e+00 a 0 - - -
527 4.593 51.751 2.249 1 T 1.779e+01 0.00e+00 a 0 - - -
528 2.648 43.154 2.673 1 T 7.666e+01 0.00e+00 a 0 - - -
529 2.717 43.171 2.660 1 T 5.378e+01 0.00e+00 a 0 - - -
530 2.716 43.093 4.888 1 T 5.597e+00 0.00e+00 a 0 - - -
531 2.651 43.143 4.892 1 T 5.833e+00 0.00e+00 a 0 - - -
532 2.617 43.008 4.604 1 T 3.699e+00 0.00e+00 a 0 - - -
533 2.617 43.032 2.258 1 T 2.196e+01 0.00e+00 a 0 - - -
534 2.618 43.057 3.791 1 T 2.112e+00 0.00e+00 a 0 - - -
535 2.258 43.047 2.258 1 T 2.392e+01 0.00e+00 a 0 - - -
536 2.266 43.037 2.606 1 T 1.886e+01 0.00e+00 a 0 - - -
537 2.260 43.024 4.592 1 T 5.372e+00 0.00e+00 a 0 - - -
538 4.104 54.957 1.499 1 T 5.653e+01 0.00e+00 a 0 - - -
539 4.133 56.196 1.212 1 T 3.817e+00 0.00e+00 a 0 - - -
540 4.103 54.978 -0.800 1 T 1.826e+00 0.00e+00 a 0 - - -
541 1.513 18.294 8.332 1 T 2.548e+00 0.00e+00 a 0 - - -
542 1.506 18.343 4.391 1 T 2.885e+00 0.00e+00 a 0 - - -
543 4.396 70.141 4.392 1 T 1.746e+02 0.00e+00 a 0 - - -
544 4.400 70.095 3.785 1 T 2.457e+00 0.00e+00 a 0 - - -
545 4.391 70.151 1.064 1 T 3.485e+01 0.00e+00 a 0 - - -
546 1.076 21.082 3.818 1 T 2.394e+00 0.00e+00 a 0 - - -
547 4.189 56.670 7.400 1 T 2.791e+00 0.00e+00 a 0 - - -
548 4.190 56.703 4.186 1 T 1.036e+02 0.00e+00 a 0 - - -
549 4.200 56.561 2.949 1 T 2.223e+00 0.00e+00 a 0 - - -
550 1.150 24.849 2.872 1 T 2.405e+00 0.00e+00 a 0 - - -
551 1.161 24.473 4.173 1 T 2.308e+00 0.00e+00 a 0 - - -
552 1.286 28.339 4.186 1 T 2.262e+00 0.00e+00 a 0 - - -
553 1.294 28.238 2.922 1 T 4.661e+00 0.00e+00 a 0 - - -
554 1.320 28.219 1.931 1 T 3.957e+00 0.00e+00 a 0 - - -
555 1.337 26.962 1.346 1 T 4.583e+01 0.00e+00 a 0 - - -
556 5.615 61.768 5.611 1 T 1.142e+02 0.00e+00 a 0 - - -
557 5.616 61.589 7.734 1 T 1.669e+00 0.00e+00 a 0 - - -
558 5.625 61.772 3.788 1 T 5.605e+00 0.00e+00 a 0 - - -
559 5.615 61.803 1.939 1 T 6.975e+00 0.00e+00 a 0 - - -
560 5.613 61.622 1.500 1 T 1.668e+00 0.00e+00 a 0 - - -
561 5.623 61.819 1.008 1 T 1.563e+01 0.00e+00 a 0 - - -
562 3.780 72.246 1.002 1 T 2.520e+01 0.00e+00 a 0 - - -
563 1.007 20.890 5.617 1 T 1.309e+01 0.00e+00 a 0 - - -
564 0.959 21.042 4.159 1 T 1.290e+01 0.00e+00 a 0 - - -
565 0.992 20.719 3.828 1 T 4.006e+01 0.00e+00 a 0 - - -
566 0.991 20.701 1.927 1 T 1.419e+01 0.00e+00 a 0 - - -
567 1.002 20.778 1.473 1 T 1.137e+01 0.00e+00 a 0 - - -
568 5.684 57.114 3.066 1 T 6.343e+00 0.00e+00 a 0 - - -
569 5.683 57.245 1.014 1 T 1.826e+00 0.00e+00 a 0 - - -
570 5.688 57.108 4.955 1 T 1.151e+01 0.00e+00 a 0 - - -
571 5.686 57.094 5.698 1 T 4.528e+01 0.00e+00 a 0 - - -
572 5.685 57.173 7.773 1 T 3.797e+00 0.00e+00 a 0 - - -
573 4.948 62.290 4.954 1 T 6.558e+01 0.00e+00 a 0 - - -
574 4.948 62.250 3.839 1 T 4.184e+00 0.00e+00 a 0 - - -
575 4.956 62.224 1.931 1 T 7.936e+00 0.00e+00 a 0 - - -
576 4.947 62.256 0.984 1 T 1.540e+01 0.00e+00 a 0 - - -
577 5.068 62.168 4.962 1 T 1.058e+01 0.00e+00 a 0 - - -
578 5.070 62.099 1.925 1 T 1.918e+00 0.00e+00 a 0 - - -
579 5.066 62.141 0.989 1 T 3.482e+00 0.00e+00 a 0 - - -
580 5.066 62.292 0.776 1 T 1.613e+00 0.00e+00 a 0 - - -
581 0.828 32.118 4.334 1 T 2.724e+00 0.00e+00 a 0 - - -
582 0.829 32.155 0.827 1 T 2.568e+01 0.00e+00 a 0 - - -
583 0.827 32.183 0.069 1 T 6.136e+00 0.00e+00 a 0 - - -
584 0.841 32.113 -0.165 1 T 4.986e+00 0.00e+00 a 0 - - -
585 0.809 32.176 -0.869 1 T 4.419e+00 0.00e+00 a 0 - - -
586 0.831 32.026 -0.464 1 T 2.261e+00 0.00e+00 a 0 - - -
587 -0.852 18.701 -0.858 1 T 1.162e+02 0.00e+00 a 0 - - -
588 -0.850 18.718 -0.474 1 T 2.563e+01 0.00e+00 a 0 - - -
589 -0.849 18.769 -0.172 1 T 8.295e+00 0.00e+00 a 0 - - -
590 -0.849 18.707 0.076 1 T 3.072e+00 0.00e+00 a 0 - - -
591 -0.849 18.771 0.815 1 T 5.215e+00 0.00e+00 a 0 - - -
592 -0.858 18.771 4.374 1 T 4.083e+00 0.00e+00 a 0 - - -
593 -0.853 18.758 7.481 1 T 1.445e+00 0.00e+00 a 0 - - -
594 -0.171 19.653 -0.164 1 T 1.657e+02 0.00e+00 a 0 - - -
595 -0.170 19.634 0.101 1 T 3.880e+01 0.00e+00 a 0 - - -
596 -0.172 19.578 0.819 1 T 7.121e+00 0.00e+00 a 0 - - -
597 -0.177 19.627 4.176 1 T 4.697e+00 0.00e+00 a 0 - - -
598 -0.174 19.663 4.375 1 T 5.487e+00 0.00e+00 a 0 - - -
599 4.734 61.263 4.731 1 T 1.262e+02 0.00e+00 a 0 - - -
600 4.735 61.420 1.263 1 T 1.137e+01 0.00e+00 a 0 - - -
601 3.972 70.489 2.031 1 T 4.147e+00 0.00e+00 a 0 - - -
602 3.975 70.588 1.248 1 T 2.749e+01 0.00e+00 a 0 - - -
603 3.964 70.637 4.716 1 T 6.315e+00 0.00e+00 a 0 - - -
604 3.976 70.575 3.968 1 T 1.223e+02 0.00e+00 a 0 - - -
605 4.203 58.357 4.214 1 T 1.769e+02 0.00e+00 a 0 - - -
606 4.201 58.349 3.691 1 T 6.119e+00 0.00e+00 a 0 - - -
607 4.200 58.345 2.361 1 T 1.119e+01 0.00e+00 a 0 - - -
608 4.203 58.328 2.144 1 T 8.826e+00 0.00e+00 a 0 - - -
609 4.202 58.335 1.935 1 T 8.781e+00 0.00e+00 a 0 - - -
610 1.964 31.379 2.005 1 T 5.752e+01 0.00e+00 a 0 - - -
611 1.953 32.525 4.200 1 T 3.300e+00 0.00e+00 a 0 - - -
612 1.957 32.520 4.492 1 T 2.576e+00 0.00e+00 a 0 - - -
613 1.964 31.379 2.005 1 T 5.752e+01 0.00e+00 a 0 - - -
614 2.314 36.997 4.207 1 T 3.254e+00 0.00e+00 a 0 - - -
615 2.333 36.353 2.252 1 T 1.251e+02 0.00e+00 a 0 - - -
616 -0.029 13.402 -0.022 1 T 7.527e+00 0.00e+00 a 0 - - -
617 -0.034 13.430 0.465 1 T 2.470e+01 0.00e+00 a 0 - - -
618 -0.469 19.434 -0.480 1 T 4.147e+00 0.00e+00 a 0 - - -
619 -0.461 19.344 -0.853 1 T 1.477e+01 0.00e+00 a 0 - - -
620 0.110 19.769 -0.164 1 T 2.307e+01 0.00e+00 a 0 - - -
621 0.455 25.022 0.841 1 T 4.003e+01 0.00e+00 a 0 - - -
622 0.460 25.049 0.454 1 T 1.110e+01 0.00e+00 a 0 - - -
623 2.959 31.062 2.954 1 T 8.639e+02 0.00e+00 a 0 - - -
624 2.957 30.996 4.548 1 T 2.370e+01 0.00e+00 a 0 - - -
625 2.964 30.954 6.846 1 T 5.275e+00 0.00e+00 a 0 - - -
626 2.705 39.911 2.220 1 T 1.217e+01 0.00e+00 a 0 - - -
627 2.958 41.422 7.765 1 T 2.292e+00 0.00e+00 a 0 - - -
628 3.007 41.391 7.748 1 T 3.428e+00 0.00e+00 a 0 - - -
629 3.108 41.364 7.772 1 T 3.578e+00 0.00e+00 a 0 - - -
630 3.109 41.383 5.688 1 T 2.251e+00 0.00e+00 a 0 - - -
631 3.118 41.594 5.433 1 T 2.697e+00 0.00e+00 a 0 - - -
632 3.006 41.288 5.690 1 T 1.683e+00 0.00e+00 a 0 - - -
633 3.004 41.522 5.406 1 T 2.009e+00 0.00e+00 a 0 - - -
634 -0.860 18.858 6.583 1 T 1.814e+00 0.00e+00 a 0 - - -
635 1.277 24.563 2.933 1 T 2.873e+00 0.00e+00 a 0 - - -
636 2.705 39.898 2.519 1 T 2.695e+00 0.00e+00 a 0 - - -
637 2.707 39.898 4.680 1 T 2.695e+00 0.00e+00 a 0 - - -
;
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-aliphatic . aliased 14.019506193 ppm . . . 4.773 . . 30223 3
2 . . C 13 C-aliphatic . aliased 70.014740325 ppm . . . 45.736 . . 30223 3
3 . . H 1 H . aliased 14.019506193 ppm . . . 4.773 . . 30223 3
stop_
save_