============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 3 0.840 114.522 84.922 -12.946 -99.200 -91.000 TYR 7 0.840 117.824 78.997 -14.894 -99.200 -91.000 HIS 16 0.900 141.450 69.536 -17.269 -99.200 -91.000 TRP 23 1.040 151.350 62.323 -3.738 -99.200 -91.000 TRP6 23 1.020 151.233 63.384 -1.638 -99.200 -91.000 PHE 33 1.000 131.401 63.530 -19.394 -99.200 -91.000 TYR 34 0.840 134.132 70.681 -20.171 -99.200 -91.000 TYR 36 0.840 122.822 73.434 -21.908 -99.200 -91.000 TRP 37 1.040 118.972 69.658 -18.127 -99.200 -91.000 TRP6 37 1.020 118.351 70.685 -20.170 -99.200 -91.000 TYR 50 0.840 145.692 60.739 -6.692 -99.200 -91.000 PHE 59 1.000 137.378 49.069 -7.748 -99.200 -91.000 PHE 61 1.000 142.342 46.363 1.335 -99.200 -91.000 PHE 71 1.000 129.496 34.338 -5.224 -99.200 -91.000 HIS 78 0.900 118.782 26.299 -4.383 -99.200 -91.000 PHE 79 1.000 124.268 30.260 -4.899 -99.200 -91.000 PHE 84 1.000 120.996 38.555 -5.755 -99.200 -91.000 PHE 85 1.000 115.417 43.215 -10.526 -99.200 -91.000 PHE 88 1.000 120.210 43.712 -3.428 -99.200 -91.000 PHE 89 1.000 115.096 47.354 -1.565 -99.200 -91.000 TRP 90 1.040 111.776 41.448 2.645 -99.200 -91.000 TRP6 90 1.020 111.032 42.751 0.820 -99.200 -91.000 TYR 94 0.840 120.514 38.306 8.693 -99.200 -91.000 TYR 100 0.840 128.767 30.646 17.380 -99.200 -91.000 HIS 108 0.900 127.798 27.009 10.283 -99.200 -91.000 TRP 112 1.040 131.070 32.961 4.193 -99.200 -91.000 TRP6 112 1.020 133.150 33.330 3.169 -99.200 -91.000 TRP 113 1.040 128.410 40.788 10.091 -99.200 -91.000 TRP6 113 1.020 129.557 41.212 12.105 -99.200 -91.000 PHE 119 1.000 138.889 40.999 2.953 -99.200 -91.000 TRP 127 1.040 137.256 57.501 0.408 -99.200 -91.000 TRP6 127 1.020 137.416 57.344 -1.931 -99.200 -91.000 TRP 128 1.040 140.860 59.241 7.569 -99.200 -91.000 TRP6 128 1.020 143.133 59.648 8.046 -99.200 -91.000 TYR 132 0.840 146.401 63.207 6.621 -99.200 -91.000 HIS 143 0.900 140.640 72.567 8.588 -99.200 -91.000 TRP 146 1.040 142.202 65.554 11.441 -99.200 -91.000 TRP6 146 1.020 142.883 63.436 12.272 -99.200 -91.000 PHE 148 1.000 135.837 59.060 5.385 -99.200 -91.000 PHE 153 1.000 135.754 55.647 17.827 -99.200 -91.000 PHE 154 1.000 127.460 55.596 14.616 -99.200 -91.000 HIS 162 0.900 127.375 47.080 21.974 -99.200 -91.000 TRP 169 1.040 132.906 38.354 17.133 -99.200 -91.000 TRP6 169 1.020 133.668 40.519 16.586 -99.200 -91.000 PHE 175 1.000 128.435 43.968 6.034 -99.200 -91.000 TRP 178 1.040 113.167 45.699 3.532 -99.200 -91.000 TRP6 178 1.020 112.968 48.042 3.691 -99.200 -91.000 HIS 180 0.900 120.937 49.453 6.766 -99.200 -91.000 TRP 183 1.040 122.159 46.134 14.923 -99.200 -91.000 TRP6 183 1.020 122.760 48.398 15.198 -99.200 -91.000 PHE 187 1.000 122.734 48.390 19.985 -99.200 -91.000 TYR 191 0.840 122.107 47.023 24.585 -99.200 -91.000 PHE 194 1.000 120.435 53.169 21.386 -99.200 -91.000 TYR 195 0.840 112.297 57.593 20.105 -99.200 -91.000 TYR 196 0.840 112.503