============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. TYR 2 0.840 -78.112 -12.515 31.207 -99.200 -91.000 PHE 6 1.000 -71.204 -13.032 24.273 -99.200 -91.000 PHE 34 1.000 -67.265 5.889 25.640 -99.200 -91.000 TRP 40 1.040 -72.911 -6.187 21.831 -99.200 -91.000 TRP6 40 1.020 -75.079 -5.742 22.645 -99.200 -91.000 PHE 41 1.000 -66.285 -11.542 26.809 -99.200 -91.000 TYR 50 0.840 -48.439 8.595 32.643 -99.200 -91.000 PHE 60 1.000 -37.916 4.882 17.928 -99.200 -91.000 TRP 65 1.040 -38.560 -7.525 18.152 -99.200 -91.000 TRP6 65 1.020 -40.799 -8.261 18.323 -99.200 -91.000 PHE 66 1.000 -44.741 -6.253 13.802 -99.200 -91.000 PHE 67 1.000 -42.538 -0.162 12.079 -99.200 -91.000 TRP 72 1.040 -34.024 -11.397 7.247 -99.200 -91.000 TRP6 72 1.020 -31.992 -11.014 6.108 -99.200 -91.000 PHE 73 1.000 -40.146 -12.131 8.682 -99.200 -91.000 TRP 74 1.040 -41.988 -5.786 3.408 -99.200 -91.000 TRP6 74 1.020 -43.456 -5.914 1.566 -99.200 -91.000 TYR 75 0.840 -32.070 -9.133 1.369 -99.200 -91.000 TRP 79 1.040 -36.411 -5.428 -1.861 -99.200 -91.000 TRP6 79 1.020 -36.443 -4.497 0.309 -99.200 -91.000 PHE 84 1.000 -44.499 -9.017 3.909 -99.200 -91.000 PHE 89 1.000 -48.369 -17.468 9.216 -99.200 -91.000 PHE 90 1.000 -43.596 -21.575 4.368 -99.200 -91.000 PHE 91 1.000 -40.651 -14.070 3.644 -99.200 -91.000 TYR 100 0.840 -19.576 -14.004 12.384 -99.200 -91.000 PHE 104 1.000 -22.800 -6.902 20.887 -99.200 -91.000 TRP 114 1.040 -31.676 -12.855 16.389 -99.200 -91.000 TRP6 114 1.020 -30.412 -12.819 18.383 -99.200 -91.000 PHE 119 1.000 -30.011 -1.477 22.186 -99.200 -91.000 PHE 120 1.000 -34.064 -0.753 17.413 -99.200 -91.000 PHE 122 1.000 -31.837 -6.146 27.755 -99.200 -91.000 TRP 126 1.040 -35.042 -5.880 30.688 -99.200 -91.000 TRP6 126 1.020 -35.538 -6.619 32.878 -99.200 -91.000 TRP 128 1.040 -45.510 -2.792 28.955 -99.200 -91.000 TRP6 128 1.020 -46.492 -1.148 27.575 -99.200 -91.000 TRP 129 1.040 -40.565 -5.072 35.652 -99.200 -91.000 TRP6 129 1.020 -39.229 -3.766 37.079 -99.200 -91.000 TYR 133 0.840 -41.840 -0.173 41.306 -99.200 -91.000 HIS 144 0.900 -49.626 -7.330 45.060 -99.200 -91.000 TRP 147 1.040 -43.262 -7.221 43.389 -99.200 -91.000 TRP6 147 1.020 -41.275 -6.034 42.864 -99.200 -91.000 TRP 148 1.040 -47.176 -12.511 35.712 -99.200 -91.000 TRP6 148 1.020 -47.438 -10.997 33.914 -99.200 -91.000 PHE 149 1.000 -43.701 -7.348 31.806 -99.200 -91.000 TRP 154 1.040 -36.749 -17.343 35.275 -99.200 -91.000 TRP6 154 1.020 -34.407 -17.177 35.551 -99.200 -91.000 TRP 156 1.040 -37.791 -11.610 26.063 -99.200 -91.000 TRP6 156 1.020 -36.809 -9.776 27.168 -99.200 -91.000 PHE 161 1.000 -28.432 -10.434 28.023 -99.200 -91.000 TRP 170 1.040 -24.636 -12.630 20.552 -99.200 -91.000 TRP6 170 1.020 -25.654 -12.103 22.614 -99.200 -91.000 TYR 176 0.840 -36.051 -11.810 17.137 -99.200 -91.000 PHE 179 1.000 -45.144 -22.131 9.045 -99.200 -91.000 HIS 181 0.900 -42.072 -19.117 17.484 -99.200 -91.000 TRP 184 1.040 -34.177 -22.061 18.975 -99.200 -91.000 TRP6 184 1.020 -35.003 -22.111 21.186 -99.200 -91.000 PHE 188 1.000 -33.660 -25.764 24.560 -99.200 -91.000 HIS 192 0.900 -30.786 -28.755 24.936 -99.200 -91.000 PHE 196 1.000 -43.585 -34.636 26.428 -99.200 -91.000 TYR 197 0.840 -37.542 -39.118 29.175 -99.200 -91.000 PHE 200 1.000 -36.752 -27.096 38.114 -99.200 -91.000 HIS 201 0.900 -41.624 -29.330 28.780 -99.200 -91.000 PHE 207 1.000 -46.804 -24.974 39.135 -99.200 -91.000 TYR 209 0.840 -51.626 -29.723 30.517 -99.200 -91.000 PHE 215 1.000 -59.082 -15.914 34.693 -99.200 -91.000 HIS 218 0.900 -61.825 -16.005 40.618 -99.200 -91.000 PHE 228 1.000 -76.532 -14.938 44.979 -99.200 -91.000 PHE 250 1.000 -69.459 -25.564 42.984 -99.200 -91.000 TRP 251 1.040 -65.164 -23.652 44.097 -99.200 -91.000 TRP6 251 1.020 -64.801 -25.319 42.473 -99.200 -91.000 TRP 253 1.040 -71.453 -27.348 51.362 -99.200 -91.000 TRP6 253 1.020 -73.590 -26.461 50.865 -99.200 -91.000 PHE 257 1.000 -58.871 -27.378 48.776 -99.200 -91.000 HIS 265 0.900 -59.076 -12.385 43.220 -99.200 -91.000 TRP 267 1.040 -55.335 -20.972 46.477 -99.200 -91.000 TRP6 267 1.020 -53.955 -22.892 46.541 -99.200 -91.000 TRP 270 1.040 -47.794 -16.839 44.889 -99.200 -91.000 TRP6 270 1.020 -45.451 -16.807 44.546 -99.200 -91.000 TRP 293 1.040 -33.338 -31.783 30.496 -99.200 -91.000 TRP6 293 1.020 -33.013 -31.324 32.790 -99.200 -91.000 TYR 294 0.840 -33.488 -42.302 28.379 -99.200 -91.000 TRP 296 1.040 -30.445 -34.499 35.836 -99.200 -91.000 TRP6 296 1.020 -32.602 -34.596 36.792 -99.200 -91.000 HIS 300 0.900 -33.471 -39.805 39.685 -99.200 -91.000