TRP CE3 Chemical Shift Outliers
Average chemical shift: 120.505
Standard deviation: 1.794
| Low-field shifts outside of three standard deviations from the average | Entry ID | Comp. index ID | Atom ID | Chemical Shift Value | Ambiguity code |
|---|---|---|---|---|
| 4070 | 36 | CE3 | 127.3 | 1 |
| 4126 | 4 | CE3 | 137.600 | 1 |
| 4154 | 106 | CE3 | 138.5 | 1 |
| 4829 | 47 | CE3 | 126.804 | 1 |
| 5678 | 52 | CE3 | 128.3 | 1 |
| 5798 | 80 | CE3 | 131.9 | 1 |
| 5939 | 93 | CE3 | 126.352 | 1 |
| 5987 | 29 | CE3 | 127.912 | 2 |
| 6226 | 117 | CE3 | 137.6 | 1 |
| 6226 | 33 | CE3 | 137.4 | 1 |
| 6334 | 86 | CE3 | 133.079 | 1 |
| 6540 | 67 | CE3 | 126.13 | 1 |
| 6731 | 40 | CE3 | 129.297 | 1 |
| 6759 | 72 | CE3 | 131.0430 | |
| 11592 | 32 | CE3 | 127.494 | 1 |
| 12032 | 117 | CE3 | 127.904 | |
| 15016 | 23 | CE3 | 132.421 | |
| 15642 | 80 | CE3 | 131.40 | 1 |
| 15776 | 58 | CE3 | 125.9 | 1 |
| 15877 | 8 | CE3 | 155.094 | 1 |
| 15912 | 10 | CE3 | 126.42 | 1 |
| 15912 | 10 | CE3 | 128.95 | 1 |
| 15941 | 87 | CE3 | 131.300 | 1 |
| 16063 | 19 | CE3 | 130.0500 | 1 |
| 16629 | 62 | CE3 | 128.925 | 1 |
| 16809 | 8 | CE3 | 126.42 | 1 |
| 17250 | 281 | CE3 | 129.297 | 1 |
| 17434 | 16 | CE3 | 133.994 | 1 |
| 17752 | 94 | CE3 | 133.363 | 1 |
| 17799 | 117 | CE3 | 126.640 | 1 |
| 18112 | 60 | CE3 | 128.400 | 1 |
| 18606 | 54 | CE3 | 128.806 | |
| 18620 | 9 | CE3 | 132.5 | 1 |
| 18990 | 124 | CE3 | 126.2660 | 1 |
| 19321 | 67 | CE3 | 133.278 | 1 |
| 19835 | 73 | CE3 | 127.145 | 1 |
| 19836 | 132 | CE3 | 127.245 | 1 |
| 19854 | 104 | CE3 | 174.807 | 1 |
| 19967 | 98 | CE3 | 130.065 | 1 |
| 25076 | 58 | CE3 | 129.979 | 1 |
| 25076 | 70 | CE3 | 131.414 | 1 |
| 25239 | 101 | CE3 | 131.9 | 1 |
| 25350 | 71 | CE3 | 128.925 | 1 |
| 25454 | 26 | CE3 | 135.204 | 1 |
| 25744 | 73 | CE3 | 134.129 | 1 |
| 27590 | 66 | CE3 | 127.115 | 1 |
| 28101 | 121 | CE3 | 126.281 | |
| 30162 | 19 | CE3 | 128.403 | 1 |
| 34131 | 3 | CE3 | 127.317 | 1 |
| 34216 | 107 | CE3 | 152.358 | |
| 34216 | 45 | CE3 | 151.610 | |
| 34325 | 105 | CE3 | 127.940 | 4 |
| 34969 | 48 | CE3 | 128.047 | |
| 36060 | 68 | CE3 | 133.631 | |
| 50088 | 93 | CE3 | 126.306 | 1 |
| 51070 | 26 | CE3 | 127.6060 | 1 |
| 51073 | 51 | CE3 | 127.972 | 1 |
| 51655 | 12 | CE3 | 126.919 | |
| 53287 | 58 | CE3 | 126.3 | 1 |
| High-field shifts outside of three standard deviations from the average | Entry ID | Comp. index ID | Atom ID | Chemical Shift Value | Ambiguity code |
|---|---|---|---|---|
| 4082 | 3 | CE3 | 115.1 | 1 |
| 4150 | 28 | CE3 | 80.239 | |
| 4150 | 53 | CE3 | 80.048 | |
| 4150 | 94 | CE3 | 79.288 | |
| 4150 | 97 | CE3 | 78.932 | |
| 4302 | 32 | CE3 | 115.1 | 1 |
| 4803 | 20 | CE3 | 111.6 | 1 |
| 4804 | 20 | CE3 | 111.4 | 1 |
| 4808 | 20 | CE3 | 111.37 | 1 |
| 4809 | 20 | CE3 | 111.37 | 1 |
| 4818 | 22 | CE3 | 114.86 | 1 |
| 5179 | 55 | CE3 | 71.420 | |
| 5179 | 56 | CE3 | 74.720 | |
| 5179 | 68 | CE3 | 72.920 | |
| 5633 | 50 | CE3 | 113.971 | |
| 5653 | 50 | CE3 | 113.971 | |
| 5897 | 143 | CE3 | 40.1390 | 1 |
| 6679 | 43 | CE3 | 111.857 | 1 |
| 15404 | 30 | CE3 | 108.191 | 1 |
| 15404 | 78 | CE3 | 107.679 | 1 |
| 15938 | 30 | CE3 | 113.872 | 1 |
| 16179 | 56 | CE3 | 114.630 | 3 |
| 16180 | 56 | CE3 | 115.040 | 3 |
| 16339 | 50 | CE3 | 50.120 | 3 |
| 16671 | 56 | CE3 | 114.630 | 3 |
| 17073 | 11 | CE3 | 59.4730 | 3 |
| 17073 | 41 | CE3 | 59.2500 | 3 |
| 17109 | 32 | CE3 | 112.995 | 1 |
| 17389 | 124 | CE3 | 93.343 | 1 |
| 17806 | 95 | CE3 | 114.478 | 1 |
| 17813 | 61 | CE3 | 113.924 | |
| 18152 | 32 | CE3 | 112.995 | 1 |
| 18292 | 25 | CE3 | 115.045 | 1 |
| 18292 | 78 | CE3 | 114.954 | 1 |
| 18852 | 16 | CE3 | 70.440 | 1 |
| 18876 | 10 | CE3 | 114.341 | 1 |
| 18994 | 108 | CE3 | 114.981 | 1 |
| 19716 | 13 | CE3 | 36.8314 | 1 |
| 19943 | 95 | CE3 | -10.872 | |
| 19946 | 95 | CE3 | -10.872 | |
| 19994 | 64 | CE3 | 59.394 | |
| 25302 | 25 | CE3 | 114.875 | 1 |
| 25582 | 15 | CE3 | 115.069 | 1 |
| 25679 | 30 | CE3 | 7.849 | |
| 25681 | 30 | CE3 | 1.498 | |
| 25738 | 4 | CE3 | 114.0 | 1 |
| 25739 | 4 | CE3 | 114.1 | 1 |
| 26552 | 46 | CE3 | 56.4666 | |
| 30793 | 1 | CE3 | 114.698 | 1 |
| 34022 | 21 | CE3 | 56.4666 | |
| 36151 | 132 | CE3 | 110.193 | 1 |
| 36151 | 32 | CE3 | 109.428 | 1 |
| 36151 | 60 | CE3 | 109.22 | 1 |
| 36151 | 91 | CE3 | 108.519 | 1 |
| 36154 | 132 | CE3 | 110.193 | 1 |
| 36154 | 32 | CE3 | 109.428 | 1 |
| 36154 | 60 | CE3 | 109.22 | 1 |
| 36154 | 91 | CE3 | 108.519 | 1 |
| 50335 | 7 | CE3 | 115.00 | 1 |
| 52187 | 9 | CE3 | 113.9 | 1 |
| 52458 | 24 | CE3 | 89.646 | |