============================================================================= 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. TYR 4 0.840 77.457 70.434 13.191 -99.200 -91.000 PHE 5 1.000 72.599 74.631 16.729 -99.200 -91.000 HIS 17 0.900 67.161 104.796 11.997 -99.200 -91.000 PHE 30 1.000 61.540 100.454 38.284 -99.200 -91.000 HIS 31 0.900 59.992 106.083 42.063 -99.200 -91.000 TYR 44 0.840 60.345 96.821 41.339 -99.200 -91.000 TYR 47 0.840 55.467 95.146 49.647 -99.200 -91.000 TRP 58 1.040 76.181 104.797 40.488 -99.200 -91.000 TRP6 58 1.020 76.024 103.564 38.473 -99.200 -91.000 TRP 67 1.040 70.377 103.427 49.778 -99.200 -91.000 TRP6 67 1.020 70.745 101.872 48.015 -99.200 -91.000 PHE 74 1.000 68.263 87.811 46.345 -99.200 -91.000 TRP 81 1.040 63.427 88.373 48.185 -99.200 -91.000 TRP6 81 1.020 63.742 90.585 47.370 -99.200 -91.000 PHE 83 1.000 60.248 89.732 53.180 -99.200 -91.000 TRP 92 1.040 54.797 94.340 45.450 -99.200 -91.000 TRP6 92 1.020 56.618 92.819 45.299 -99.200 -91.000 PHE 101 1.000 53.345 93.945 36.746 -99.200 -91.000 PHE 105 1.000 59.024 90.629 48.359 -99.200 -91.000 PHE 108 1.000 66.090 81.457 41.509 -99.200 -91.000 HIS 110 0.900 63.082 85.336 39.343 -99.200 -91.000 PHE 114 1.000 63.889 91.010 33.861 -99.200 -91.000 HIS 120 0.900 62.425 96.874 23.894 -99.200 -91.000 TRP 121 1.040 56.435 95.335 28.070 -99.200 -91.000 TRP6 121 1.020 56.408 95.712 30.401 -99.200 -91.000 TRP 123 1.040 57.602 99.073 18.031 -99.200 -91.000 TRP6 123 1.020 57.196 96.761 17.710 -99.200 -91.000 PHE 141 1.000 64.076 82.179 24.575 -99.200 -91.000 TYR 143 0.840 60.412 86.633 34.409 -99.200 -91.000 HIS 160 0.900 54.088 83.848 27.950 -99.200 -91.000 TRP 170 1.040 55.423 82.282 39.332 -99.200 -91.000 TRP6 170 1.020 57.777 82.373 39.113 -99.200 -91.000 TRP 187 1.040 48.290 81.061 28.810 -99.200 -91.000 TRP6 187 1.020 49.688 82.878 29.380 -99.200 -91.000 PHE 194 1.000 55.152 77.505 19.236 -99.200 -91.000 TYR 205 0.840 53.217 83.171 15.571 -99.200 -91.000 PHE 215 1.000 72.684 76.652 30.423 -99.200 -91.000 HIS 220 0.900 59.560 67.518 26.397 -99.200 -91.000 TRP 224 1.040 68.922 80.047 24.608 -99.200 -91.000 TRP6 224 1.020 68.418 80.290 22.302 -99.200 -91.000 PHE 227 1.000 77.417 85.348 23.329 -99.200 -91.000 HIS 229 0.900 71.960 76.451 20.954 -99.200 -91.000 TYR 252 0.840 67.151 91.903 30.639 -99.200 -91.000 PHE 258 1.000 75.449 99.406 20.985 -99.200 -91.000 TYR 259 0.840 78.188 99.391 17.287 -99.200 -91.000 HIS 261 0.900 72.601 97.490 13.917 -99.200 -91.000 PHE 299 1.000 67.088 98.882 21.301 -99.200 -91.000 TRP 302 1.040 63.148 94.250 9.542 -99.200 -91.000 TRP6 302 1.020 60.898 93.563 9.191 -99.200 -91.000