============================================================================= 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 0.840 114.745 84.861 -12.942 -99.200 -91.000 TYR 7 0.840 117.965 78.859 -14.771 -99.200 -91.000 HIS 16 0.900 142.070 69.963 -18.086 -99.200 -91.000 TRP 23 1.040 151.355 62.366 -3.220 -99.200 -91.000 TRP6 23 1.020 151.362 63.671 -1.257 -99.200 -91.000 PHE 33 1.000 131.010 63.779 -19.527 -99.200 -91.000 TYR 34 0.840 134.222 70.666 -19.996 -99.200 -91.000 TYR 36 0.840 122.995 73.402 -21.871 -99.200 -91.000 TRP 37 1.040 119.008 70.084 -18.155 -99.200 -91.000 TRP6 37 1.020 118.596 71.025 -20.291 -99.200 -91.000 TYR 50 0.840 145.674 60.725 -6.772 -99.200 -91.000 PHE 59 1.000 137.605 48.701 -7.608 -99.200 -91.000 PHE 61 1.000 142.190 46.165 1.567 -99.200 -91.000 PHE 71 1.000 129.855 33.771 -4.927 -99.200 -91.000 HIS 78 0.900 119.273 26.294 -4.136 -99.200 -91.000 PHE 79 1.000 124.214 29.937 -4.575 -99.200 -91.000 PHE 84 1.000 120.929 38.363 -5.610 -99.200 -91.000 PHE 85 1.000 115.497 42.999 -10.357 -99.200 -91.000 PHE 88 1.000 120.285 43.578 -3.500 -99.200 -91.000 PHE 89 1.000 115.103 47.419 -1.316 -99.200 -91.000 TRP 90 1.040 111.763 41.503 2.657 -99.200 -91.000 TRP6 90 1.020 111.140 42.810 0.789 -99.200 -91.000 TYR 94 0.840 120.366 38.310 8.720 -99.200 -91.000 TYR 100 0.840 128.826 30.560 17.487 -99.200 -91.000 HIS 108 0.900 127.500 26.895 10.654 -99.200 -91.000 TRP 112 1.040 131.095 32.785 4.442 -99.200 -91.000 TRP6 112 1.020 132.969 33.197 3.068 -99.200 -91.000 TRP 113 1.040 128.367 40.777 10.218 -99.200 -91.000 TRP6 113 1.020 129.486 41.241 12.240 -99.200 -91.000 PHE 119 1.000 138.895 41.063 2.946 -99.200 -91.000 TRP 127 1.040 137.348 57.380 0.296 -99.200 -91.000 TRP6 127 1.020 137.668 57.084 -2.021 -99.200 -91.000 TRP 128 1.040 140.894 59.226 7.714 -99.200 -91.000 TRP6 128 1.020 143.154 59.634 8.230 -99.200 -91.000 TYR 132 0.840 146.292 63.233 6.813 -99.200 -91.000 HIS 143 0.900 140.582 72.431 8.707 -99.200 -91.000 TRP 146 1.040 142.167 65.469 11.483 -99.200 -91.000 TRP6 146 1.020 142.653 63.306 12.340 -99.200 -91.000 PHE 148 1.000 135.764 58.969 5.433 -99.200 -91.000 PHE 153 1.000 135.719 55.540 17.851 -99.200 -91.000 PHE 154 1.000 127.461 55.486 14.673 -99.200 -91.000 HIS 162 0.900 127.461 47.083 22.002 -99.200 -91.000 TRP 169 1.040 132.973 38.367 17.400 -99.200 -91.000 TRP6 169 1.020 133.724 40.476 16.633 -99.200 -91.000 PHE 175 1.000 128.511 43.854 6.197 -99.200 -91.000 TRP 178 1.040 113.250 45.563 3.523 -99.200 -91.000 TRP6 178 1.020 112.949 47.907 3.621 -99.200 -91.000 HIS 180 0.900 120.972 49.501 6.823 -99.200 -91.000 TRP 183 1.040 122.129 46.081 14.984 -99.200 -91.000 TRP6 183 1.020 122.778 48.349 15.211 -99.200 -91.000 PHE 187 1.000 122.851 48.305 19.999 -99.200 -91.000 TYR 191 0.840 122.207 46.944 24.581 -99.200 -91.000 PHE 194 1.000 120.593 53.093 21.396 -99.200 -91.000 TYR 195 0.840 112.352 57.459 20.201 -99.200 -91.000 TYR 196 0.840 112.536 57.628 27.883 -99.200 -91.000 TRP 199 1.040 126.351 60.744 25.431 -99.200 -91.000 TRP6 199 1.020 125.759 59.920 27.560 -99.200 -91.000 HIS 200 0.900 118.618 57.913 19.348 -99.200 -91.000 PHE 202 1.000 124.296 65.594 24.914 -99.200 -91.000 PHE 206 1.000 125.844 68.330 18.814 -99.200 -91.000 TYR 208 0.840 115.762 66.366 14.484 -99.200 -91.000 PHE 214 1.000 125.184 72.556 3.427 -99.200 -91.000 HIS 217 0.900 127.199 78.742 4.790 -99.200 -91.000 PHE 227 1.000 124.654 92.467 -2.451 -99.200 -91.000 PHE 249 1.000 118.436 87.104 7.562 -99.200 -91.000 TRP 250 1.040 122.032 84.612 9.382 -99.200 -91.000 TRP6 250 1.020 120.228 83.200 10.016 -99.200 -91.000 TRP 252 1.040 120.614 94.307 12.123 -99.200 -91.000 TRP6 252 1.020 120.247 95.488 10.124 -99.200 -91.000 PHE 256 1.000 123.839 83.863 18.426 -99.200 -91.000 HIS 264 0.900 131.913 78.162 5.500 -99.200 -91.000 TRP 266 1.040 129.193 78.820 15.204 -99.200 -91.000 TRP6 266 1.020 127.966 78.306 17.161 -99.200 -91.000 TRP 268 1.040 135.146 69.965 10.393 -99.200 -91.000 TRP6 268 1.020 136.131 69.486 12.471 -99.200 -91.000 PHE 269 1.000 131.179 71.683 18.267 -99.200 -91.000 PHE 270 1.000 125.504 72.826 15.842 -99.200 -91.000 PHE 288 1.000 131.144 51.289 31.635 -99.200 -91.000 TRP 292 1.040 120.728 53.709 26.938 -99.200 -91.000 TRP6 292 1.020 122.253 55.105 28.075 -99.200 -91.000 TYR 293 0.840 110.886 54.026 31.256 -99.200 -91.000 TRP 295 1.040 121.628 56.016 33.383 -99.200 -91.000 TRP6 295 1.020 121.500 58.158 32.384 -99.200 -91.000 HIS 299 0.900 121.082 58.579 37.354 -99.200 -91.000 TYR 305 0.840 103.367 59.839 29.443 -99.200 -91.000 TYR 308 0.840 92.045 56.404 27.375 -99.200 -91.000