============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 5 0.900 87.808 40.543 -20.602 -99.200 -91.000 HIS 13 0.900 77.666 41.331 -18.815 -99.200 -91.000 HIS 21 0.900 71.809 46.904 1.298 -99.200 -91.000 PHE 30 1.000 74.942 36.341 -1.000 -99.200 -91.000 TYR 32 0.840 65.868 36.282 4.662 -99.200 -91.000 TRP 58 1.040 79.842 26.043 5.971 -99.200 -91.000 TRP6 58 1.020 81.544 24.556 5.224 -99.200 -91.000 HIS 66 0.900 82.442 19.928 -14.242 -99.200 -91.000 PHE 83 1.000 85.601 28.895 -15.328 -99.200 -91.000 HIS 84 0.900 93.591 27.703 -13.699 -99.200 -91.000 PHE 85 1.000 87.519 23.969 -16.607 -99.200 -91.000 HIS 91 0.900 84.035 26.027 -18.805 -99.200 -91.000 HIS 97 0.900 73.904 32.647 2.498 -99.200 -91.000 TRP 102 1.040 71.121 30.732 13.091 -99.200 -91.000 TRP6 102 1.020 73.047 29.564 13.811 -99.200 -91.000 HIS 103 0.900 74.222 29.163 9.417 -99.200 -91.000 PHE 118 1.000 82.228 38.286 -16.388 -99.200 -91.000 TRP 154 1.040 75.907 18.942 10.595 -99.200 -91.000 TRP6 154 1.020 74.641 17.810 12.236 -99.200 -91.000 TRP 155 1.040 71.344 25.847 8.392 -99.200 -91.000 TRP6 155 1.020 72.265 25.161 10.470 -99.200 -91.000 TYR 161 0.840 59.744 22.852 2.553 -99.200 -91.000 TRP 178 1.040 66.520 34.343 12.144 -99.200 -91.000 TRP6 178 1.020 67.318 36.368 11.244 -99.200 -91.000 TRP 187 1.040 64.401 28.111 20.396 -99.200 -91.000 TRP6 187 1.020 65.108 27.009 22.381 -99.200 -91.000 PHE 199 1.000 61.665 35.722 9.709 -99.200 -91.000 TYR 200 0.840 56.561 39.786 3.892 -99.200 -91.000 PHE 202 1.000 63.627 43.211 9.526 -99.200 -91.000 TRP 213 1.040 62.282 42.018 -0.689 -99.200 -91.000 TRP6 213 1.020 64.212 41.760 -2.013 -99.200 -91.000 HIS 215 0.900 57.531 42.902 0.244 -99.200 -91.000 HIS 216 0.900 58.652 47.203 -9.009 -99.200 -91.000 TYR 218 0.840 60.733 36.247 -6.005 -99.200 -91.000 PHE 232 1.000 51.024 25.467 17.436 -99.200 -91.000 TYR 242 0.840 49.884 30.788 15.510 -99.200 -91.000 TYR 246 0.840 49.419 31.746 9.560 -99.200 -91.000 PHE 249 1.000 53.241 37.170 7.365 -99.200 -91.000 HIS 257 0.900 54.177 39.888 -1.963 -99.200 -91.000 TYR 281 0.840 45.434 27.411 17.166 -99.200 -91.000 HIS 290 0.900 34.219 34.949 2.286 -99.200 -91.000 PHE 295 1.000 43.112 28.374 -3.058 -99.200 -91.000 TYR 296 0.840 45.922 22.327 5.276 -99.200 -91.000 HIS 301 0.900 56.499 14.072 12.955 -99.200 -91.000 HIS 302 0.900 58.341 13.691 6.055 -99.200 -91.000 HIS 310 0.900 66.192 21.281 13.058 -99.200 -91.000 HIS 316 0.900 64.274 19.519 4.200 -99.200 -91.000 TRP 333 1.040 51.781 27.317 -11.993 -99.200 -91.000 TRP6 333 1.020 53.333 28.034 -10.346 -99.200 -91.000