============================================================================= 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 0.840 114.491 85.092 -12.864 -99.200 -91.000 TYR 7 0.840 117.736 78.992 -14.813 -99.200 -91.000 HIS 16 0.900 141.369 70.092 -18.082 -99.200 -91.000 TRP 23 1.040 151.148 62.510 -3.377 -99.200 -91.000 TRP6 23 1.020 151.191 63.709 -1.337 -99.200 -91.000 PHE 33 1.000 131.371 63.585 -19.307 -99.200 -91.000 TYR 34 0.840 133.973 70.558 -20.098 -99.200 -91.000 TYR 36 0.840 122.884 73.489 -21.878 -99.200 -91.000 TRP 37 1.040 119.568 69.638 -20.006 -99.200 -91.000 TRP6 37 1.020 117.944 71.064 -19.034 -99.200 -91.000 TYR 50 0.840 145.534 60.859 -6.792 -99.200 -91.000 PHE 59 1.000 136.595 52.308 -6.373 -99.200 -91.000 PHE 61 1.000 142.365 46.472 1.316 -99.200 -91.000 PHE 71 1.000 129.562 33.659 -4.881 -99.200 -91.000 HIS 78 0.900 119.072 26.243 -4.354 -99.200 -91.000 PHE 79 1.000 124.301 30.190 -4.791 -99.200 -91.000 PHE 84 1.000 120.947 38.544 -5.700 -99.200 -91.000 PHE 85 1.000 115.680 43.220 -10.331 -99.200 -91.000 PHE 88 1.000 120.325 43.656 -3.457 -99.200 -91.000 PHE 89 1.000 115.214 47.294 -1.646 -99.200 -91.000 TRP 90 1.040 111.768 41.461 2.657 -99.200 -91.000 TRP6 90 1.020 111.012 42.797 0.863 -99.200 -91.000 TYR 94 0.840 120.422 38.273 8.752 -99.200 -91.000 TYR 100 0.840 128.855 30.633 17.429 -99.200 -91.000 HIS 108 0.900 127.428 26.961 10.550 -99.200 -91.000 TRP 112 1.040 130.926 32.839 4.365 -99.200 -91.000 TRP6 112 1.020 132.962 33.024 3.189 -99.200 -91.000 TRP 113 1.040 128.363 40.763 10.213 -99.200 -91.000 TRP6 113 1.020 129.531 41.176 12.232 -99.200 -91.000 PHE 119 1.000 138.933 41.116 2.901 -99.200 -91.000 TRP 127 1.040 137.191 57.436 0.314 -99.200 -91.000 TRP6 127 1.020 137.450 57.098 -2.000 -99.200 -91.000 TRP 128 1.040 140.842 59.313 7.662 -99.200 -91.000 TRP6 128 1.020 143.101 59.751 8.171 -99.200 -91.000 TYR 132 0.840 146.314 63.302 6.677 -99.200 -91.000 HIS 143 0.900 140.527 72.511 8.636 -99.200 -91.000 TRP 146 1.040 142.138 65.545 11.746 -99.200 -91.000 TRP6 146 1.020 142.713 63.375 12.533 -99.200 -91.000 PHE 148 1.000 135.839 59.070 5.408 -99.200 -91.000 PHE 153 1.000 135.736 55.623 17.880 -99.200 -91.000 PHE 154 1.000 127.383 55.529 14.597 -99.200 -91.000 HIS 162 0.900 127.442 47.062 21.885 -99.200 -91.000 TRP 169 1.040 133.039 38.467 17.287 -99.200 -91.000 TRP6 169 1.020 133.832 40.598 16.633 -99.200 -91.000 PHE 175 1.000 128.483 43.902 6.129 -99.200 -91.000 TRP 178 1.040 113.229 45.645 3.491 -99.200 -91.000 TRP6 178 1.020 112.872 47.978 3.620 -99.200 -91.000 HIS 180 0.900 120.951 49.463 6.732 -99.200 -91.000 TRP 183 1.040 122.190 46.099 14.951 -99.200 -91.000 TRP6 183 1.020 122.801 48.366 15.233 -99.200 -91.000 PHE 187 1.000 122.832 48.250 19.996 -99.200 -91.000 TYR 191 0.840 122.160 47.020 24.550 -99.200 -91.000 PHE 194 1.000 120.438 53.139 21.422 -99.200 -91.000 TYR 195 0.840 112.373 57.516 20.111 -99.200 -91.000 TYR 196 0.840 112.503 57.589 27.801 -99.200 -91.000 TRP 199 1.040 126.356 60.837 25.375 -99.200 -91.000 TRP6 199 1.020 125.720 60.026 27.508 -99.200 -91.000 HIS 200 0.900 118.567 57.966 19.370 -99.200 -91.000 PHE 202 1.000 124.145 65.624 24.723 -99.200 -91.000 PHE 206 1.000 125.785 68.543 18.745 -99.200 -91.000 TYR 208 0.840 115.707 66.335 14.454 -99.200 -91.000 PHE 214 1.000 125.052 72.676 3.368 -99.200 -91.000 HIS 217 0.900 127.061 78.792 4.772 -99.200 -91.000 PHE 227 1.000 124.529 92.597 -2.457 -99.200 -91.000 PHE 249 1.000 118.288 87.176 7.512 -99.200 -91.000 TRP 250 1.040 122.012 84.623 9.462 -99.200 -91.000 TRP6 250 1.020 120.154 83.273 10.065 -99.200 -91.000 TRP 252 1.040 120.540 94.397 12.013 -99.200 -91.000 TRP6 252 1.020 120.253 95.623 10.021 -99.200 -91.000 PHE 256 1.000 123.706 84.022 18.540 -99.200 -91.000 HIS 264 0.900 131.944 78.357 5.529 -99.200 -91.000 TRP 266 1.040 129.091 78.831 15.018 -99.200 -91.000 TRP6 266 1.020 127.967 78.311 17.037 -99.200 -91.000 TRP 268 1.040 135.066 70.059 10.472 -99.200 -91.000 TRP6 268 1.020 136.052 69.618 12.563 -99.200 -91.000 PHE 269 1.000 131.017 71.776 18.255 -99.200 -91.000 PHE 270 1.000 125.439 72.846 15.745 -99.200 -91.000 PHE 288 1.000 131.086 51.469 31.481 -99.200 -91.000 TRP 292 1.040 120.804 53.617 26.792 -99.200 -91.000 TRP6 292 1.020 122.308 55.058 27.914 -99.200 -91.000 TYR 293 0.840 110.928 53.863 31.209 -99.200 -91.000 TRP 295 1.040 121.538 55.956 33.309 -99.200 -91.000 TRP6 295 1.020 121.380 58.117 32.353 -99.200 -91.000 HIS 299 0.900 120.913 58.649 37.129 -99.200 -91.000 TYR 305 0.840 103.222 59.916 29.348 -99.200 -91.000 TYR 308 0.840 91.842 56.387 27.191 -99.200 -91.000