============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TRP 3 1.040 86.045 22.789 10.926 -99.200 -91.000 TRP6 3 1.020 83.808 22.414 11.576 -99.200 -91.000 PHE 9 1.000 78.514 38.825 18.233 -99.200 -91.000 PHE 17 1.000 86.043 37.229 20.651 -99.200 -91.000 PHE 34 1.000 85.212 19.848 16.380 -99.200 -91.000 PHE 39 1.000 91.284 33.601 12.998 -99.200 -91.000 HIS 63 0.900 79.075 33.314 19.357 -99.200 -91.000 TYR 67 0.840 69.350 41.046 16.207 -99.200 -91.000 TYR 68 0.840 74.551 41.483 13.980 -99.200 -91.000 TYR 69 0.840 73.906 37.552 8.970 -99.200 -91.000 TRP 70 1.040 66.743 43.430 9.122 -99.200 -91.000 TRP6 70 1.020 64.662 44.539 9.010 -99.200 -91.000 PHE 76 1.000 69.352 34.374 6.906 -99.200 -91.000 PHE 84 1.000 56.364 44.371 21.799 -99.200 -91.000 TRP 94 1.040 59.789 27.330 18.941 -99.200 -91.000 TRP6 94 1.020 61.457 28.182 17.485 -99.200 -91.000 HIS 95 0.900 66.242 28.708 20.036 -99.200 -91.000 TYR 96 0.840 68.792 24.019 23.325 -99.200 -91.000 HIS 97 0.900 63.970 19.462 25.166 -99.200 -91.000 TYR 104 0.840 67.462 30.310 12.481 -99.200 -91.000 PHE 107 1.000 65.488 31.101 6.225 -99.200 -91.000 HIS 111 0.900 69.402 31.296 3.049 -99.200 -91.000 PHE 116 1.000 73.524 22.294 15.816 -99.200 -91.000 TRP 127 1.040 72.532 53.637 27.995 -99.200 -91.000 TRP6 127 1.020 72.992 54.056 30.282 -99.200 -91.000 PHE 128 1.000 65.315 56.815 24.970 -99.200 -91.000 PHE 146 1.000 61.984 41.916 12.214 -99.200 -91.000 TYR 166 0.840 80.713 59.702 25.689 -99.200 -91.000 TRP 179 1.040 76.705 48.842 23.532 -99.200 -91.000 TRP6 179 1.020 77.504 49.024 21.304 -99.200 -91.000 TYR 183 0.840 80.112 42.752 31.487 -99.200 -91.000 PHE 190 1.000 76.386 54.635 25.277 -99.200 -91.000 PHE 191 1.000 78.262 56.411 33.892 -99.200 -91.000 TYR 196 0.840 66.900 61.564 32.461 -99.200 -91.000 TYR 197 0.840 70.498 51.294 31.024 -99.200 -91.000 TYR 198 0.840 63.007 56.089 29.144 -99.200 -91.000 TYR 199 0.840 62.892 49.767 33.628 -99.200 -91.000 TRP 202 1.040 59.856 48.040 22.794 -99.200 -91.000 TRP6 202 1.020 59.869 47.927 20.419 -99.200 -91.000 TRP 203 1.040 65.409 46.517 20.973 -99.200 -91.000 TRP6 203 1.020 64.602 48.503 21.974 -99.200 -91.000 HIS 210 0.900 70.668 30.759 16.263 -99.200 -91.000 PHE 211 1.000 79.002 29.079 19.149 -99.200 -91.000 PHE 212 1.000 78.959 25.096 14.204 -99.200 -91.000 TYR 217 0.840 76.408 19.207 11.903 -99.200 -91.000 TYR 224 0.840 86.065 14.981 16.781 -99.200 -91.000 HIS 233 0.900 71.317 22.074 25.351 -99.200 -91.000 TYR 242 0.840 75.501 39.360 28.647 -99.200 -91.000 TRP 244 1.040 78.674 36.489 38.773 -99.200 -91.000 TRP6 244 1.020 77.987 35.976 40.974 -99.200 -91.000 PHE 263 1.000 61.280 52.196 26.135 -99.200 -91.000 PHE 272 1.000 51.255 43.039 21.293 -99.200 -91.000 TYR 279 0.840 56.342 40.504 14.377 -99.200 -91.000 PHE 288 1.000 58.455 36.875 9.637 -99.200 -91.000 TRP 292 1.040 55.304 35.932 14.084 -99.200 -91.000 TRP6 292 1.020 56.398 36.225 16.178 -99.200 -91.000 PHE 298 1.000 56.667 27.163 24.671 -99.200 -91.000 HIS 302 0.900 57.404 31.006 28.517 -99.200 -91.000 TYR 303 0.840 55.623 35.496 27.768 -99.200 -91.000 TRP 305 1.040 54.616 26.634 33.261 -99.200 -91.000 TRP6 305 1.020 53.705 25.891 35.315 -99.200 -91.000 TYR 311 0.840 54.302 38.012 37.257 -99.200 -91.000 TYR 313 0.840 60.465 31.188 44.720 -99.200 -91.000 PHE 316 1.000 56.854 36.017 49.596 -99.200 -91.000