PHE CE2 Chemical Shift Outliers
Average chemical shift: 130.762
Standard deviation: 1.188
| Low-field shifts outside of three standard deviations from the average | Entry ID | Comp. index ID | Atom ID | Chemical Shift Value | Ambiguity code |
|---|---|---|---|---|
| 4777 | 65 | CE2 | 134.5 | 9 |
| 11080 | 73 | CE2 | 136.916 | 3 |
| 11157 | 25 | CE2 | 134.411 | 1 |
| 15642 | 39 | CE2 | 139.70 | 1 |
| 16683 | 83 | CE2 | 137.060 | 1 |
| 18169 | 16 | CE2 | 135.772 | 3 |
| 18269 | 17 | CE2 | 135.823 | 3 |
| 18355 | 5 | CE2 | 137.131 | 1 |
| 18355 | 66 | CE2 | 137.131 | 1 |
| 18864 | 73 | CE2 | 136.916 | 3 |
| 19007 | 85 | CE2 | 136.931 | 1 |
| 19852 | 161 | CE2 | 137.300 | 1 |
| 19852 | 72 | CE2 | 134.369 | 1 |
| 19941 | 7 | CE2 | 134.7044 | 1 |
| 19967 | 37 | CE2 | 136.751 | 1 |
| 25240 | 52 | CE2 | 135.193 | 1 |
| 25554 | 161 | CE2 | 137.300 | 1 |
| 25744 | 35 | CE2 | 134.551 | 1 |
| 25761 | 23 | CE2 | 134.470 | |
| 34216 | 117 | CE2 | 149.609 | |
| 50804 | 49 | CE2 | 136.864 | |
| 51379 | 142 | CE2 | 134.756 | 3 |
| High-field shifts outside of three standard deviations from the average | Entry ID | Comp. index ID | Atom ID | Chemical Shift Value | Ambiguity code |
|---|---|---|---|---|
| 4023 | 18 | CE2 | 127.1 | 1 |
| 4150 | 68 | CE2 | 52.518 | |
| 4150 | 76 | CE2 | 51.495 | |
| 4150 | 81 | CE2 | 51.321 | |
| 4215 | 104 | CE2 | 126.400 | 1 |
| 4803 | 56 | CE2 | 119.8 | 1 |
| 4804 | 56 | CE2 | 119.8 | 1 |
| 5179 | 19 | CE2 | 83.720 | |
| 5179 | 32 | CE2 | 82.620 | |
| 5179 | 35 | CE2 | 70.420 | |
| 5179 | 69 | CE2 | 84.120 | |
| 5224 | 24 | CE2 | 126.5 | 1 |
| 5337 | 8 | CE2 | 125.03 | 1 |
| 5363 | 30 | CE2 | 65.200 | 2 |
| 5363 | 64 | CE2 | 65.700 | 2 |
| 5887 | 14 | CE2 | 126.7 | 4 |
| 6247 | 30 | CE2 | 82.320 | |
| 6275 | 64 | CE2 | 121.3 | 1 |
| 6680 | 30 | CE2 | 126.916 | 1 |
| 6763 | 125 | CE2 | 102.93 | |
| 6780 | 27 | CE2 | 125.003 | 1 |
| 6780 | 92 | CE2 | 125.402 | 1 |
| 6857 | 10 | CE2 | 118.034 | 1 |
| 6857 | 9 | CE2 | 118.247 | 1 |
| 7110 | 101 | CE2 | 126.8 | |
| 7110 | 109 | CE2 | 126.8 | |
| 7110 | 35 | CE2 | 126.0 | |
| 7151 | 58 | CE2 | 114.7 | 1 |
| 11086 | 112 | CE2 | 127.106 | 1 |
| 11141 | 85 | CE2 | 126.829 | 1 |
| 11142 | 107 | CE2 | 126.558 | 1 |
| 11146 | 64 | CE2 | 126.792 | 1 |
| 11147 | 25 | CE2 | 127.022 | 1 |
| 11220 | 27 | CE2 | 125.338 | 1 |
| 11220 | 58 | CE2 | 127.081 | 1 |
| 11221 | 90 | CE2 | 127.153 | 3 |
| 11592 | 127 | CE2 | 121.768 | 3 |
| 15084 | 47 | CE2 | 126.700 | 1 |
| 15200 | 107 | CE2 | 126.000 | 1 |
| 15200 | 24 | CE2 | 126.400 | 1 |
| 15470 | 89 | CE2 | 126.947 | 3 |
| 15723 | 54 | CE2 | 126.960 | 3 |
| 15813 | 103 | CE2 | 118.2 | |
| 15813 | 75 | CE2 | 118.0 | |
| 15814 | 23 | CE2 | 118.6 | 3 |
| 15814 | 33 | CE2 | 118.6 | 3 |
| 15814 | 49 | CE2 | 118.4 | 3 |
| 15927 | 89 | CE2 | 127.163 | 1 |
| 16630 | 62 | CE2 | 126.910 | 3 |
| 16630 | 88 | CE2 | 127.164 | 3 |
| 16679 | 84 | CE2 | 127.020 | 1 |
| 16810 | 51 | CE2 | 127.062 | 3 |
| 16929 | 62 | CE2 | 126.9360 | 3 |
| 17036 | 87 | CE2 | 61.245 | 1 |
| 17434 | 33 | CE2 | 118.522 | 3 |
| 17456 | 24 | CE2 | 126.843 | 3 |
| 17456 | 5 | CE2 | 126.876 | 3 |
| 17456 | 53 | CE2 | 126.698 | 3 |
| 17456 | 66 | CE2 | 126.723 | 3 |
| 17456 | 81 | CE2 | 124.970 | 3 |
| 17767 | 62 | CE2 | 125.000 | 3 |
| 17799 | 135 | CE2 | 126.021 | 3 |
| 17806 | 113 | CE2 | 125.722 | 3 |
| 17806 | 26 | CE2 | 126.096 | 3 |
| 17806 | 75 | CE2 | 120.832 | 3 |
| 18047 | 64 | CE2 | 127.007 | 3 |
| 18118 | 31 | CE2 | 126.176 | 3 |
| 18118 | 32 | CE2 | 125.954 | 3 |
| 18124 | 28 | CE2 | 113.355 | 1 |
| 18124 | 6 | CE2 | 118.415 | 1 |
| 18235 | 43 | CE2 | 55.3 | 3 |
| 18235 | 76 | CE2 | 55.3 | 3 |
| 18292 | 79 | CE2 | 126.838 | 3 |
| 18292 | 9 | CE2 | 125.834 | 3 |
| 18292 | 98 | CE2 | 126.011 | 3 |
| 18356 | 106 | CE2 | 121.6 | 1 |
| 18356 | 141 | CE2 | 123.4 | 1 |
| 18356 | 15 | CE2 | 120.5 | 1 |
| 18356 | 30 | CE2 | 120.4 | 1 |
| 18356 | 63 | CE2 | 123.4 | 1 |
| 18356 | 66 | CE2 | 119.5 | 1 |
| 18356 | 87 | CE2 | 123.5 | 1 |
| 18356 | 89 | CE2 | 121.7 | 1 |
| 18550 | 114 | CE2 | 127.192 | 1 |
| 18550 | 91 | CE2 | 126.270 | 1 |
| 18566 | 54 | CE2 | 126.974 | 3 |
| 18732 | 70 | CE2 | 127.080 | 1 |
| 18982 | 2 | CE2 | 7.472 | 1 |
| 19203 | 75 | CE2 | 127.075 | 3 |
| 19433 | 69 | CE2 | 126.531 | 3 |
| 19433 | 84 | CE2 | 126.808 | 3 |
| 19510 | 69 | CE2 | 126.664 | |
| 19541 | 1 | CE2 | 13.606 | 3 |
| 19642 | 33 | CE2 | 126.125 | |
| 19952 | 64 | CE2 | 123.101 | 3 |
| 19952 | 92 | CE2 | 119.501 | 3 |
| 19961 | 76 | CE2 | 61.404 | 1 |
| 19967 | 45 | CE2 | 119.362 | 1 |
| 25026 | 141 | CE2 | 126.260 | 3 |
| 25027 | 32 | CE2 | 127.010 | 3 |
| 25040 | 112 | CE2 | 126.737 | 1 |
| 25176 | 86 | CE2 | 51.05 | |
| 25243 | 68 | CE2 | 124.163 | |
| 25294 | 106 | CE2 | 126.710 | |
| 25294 | 111 | CE2 | 126.440 | |
| 25294 | 39 | CE2 | 126.665 | |
| 25342 | 64 | CE2 | 126.814 | 3 |
| 25379 | 22 | CE2 | 126.816 | 1 |
| 25379 | 84 | CE2 | 126.596 | 1 |
| 25382 | 30 | CE2 | 75.559 | |
| 25382 | 31 | CE2 | 75.783 | |
| 25382 | 41 | CE2 | 74.733 | |
| 25382 | 54 | CE2 | 73.941 | |
| 25485 | 22 | CE2 | 126.747 | 1 |
| 25849 | 14 | CE2 | 126.347 | |
| 25849 | 55 | CE2 | 126.666 | |
| 25859 | 98 | CE2 | 126.600 | 1 |
| 26698 | 21 | CE2 | 126.800 | 3 |
| 27254 | 36 | CE2 | 127.156 | 1 |
| 27254 | 46 | CE2 | 125.746 | 1 |
| 27417 | 92 | CE2 | 126.924 | 3 |
| 27453 | 28 | CE2 | 126.546 | 1 |
| 27453 | 29 | CE2 | 126.767 | 1 |
| 27453 | 49 | CE2 | 126.714 | 1 |
| 34039 | 26 | CE2 | 126.7890 | 1 |
| 34042 | 119 | CE2 | 90.475 | |
| 34042 | 120 | CE2 | 89.975 | |
| 34042 | 28 | CE2 | 90.575 | |
| 34202 | 96 | CE2 | 121.704 | |
| 34216 | 64 | CE2 | 127.098 | |
| 34627 | 73 | CE2 | 7.307 | 1 |
| 50022 | 87 | CE2 | 39.017 | |
| 51096 | 55 | CE2 | 125.8011646 | |
| 51187 | 48 | CE2 | 118.222 | 1 |
| 51187 | 55 | CE2 | 117.514 | 1 |
| 51187 | 82 | CE2 | 119.560 | 1 |
| 51691 | 15 | CE2 | 127.1173807 | |
| 51896 | 7 | CE2 | 126.733 | 1 |