============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 3 1.040 10.950 -7.415 44.701 -99.200 -91.000 TRP6 3 1.020 13.221 -7.985 44.394 -99.200 -91.000 HIS 4 0.900 14.537 -3.050 50.754 -99.200 -91.000 PHE 12 1.000 1.579 -2.051 33.528 -99.200 -91.000 TYR 23 0.840 -0.489 9.242 22.557 -99.200 -91.000 PHE 43 1.000 4.754 -1.127 29.036 -99.200 -91.000 PHE 47 1.000 5.869 -6.253 33.278 -99.200 -91.000 TYR 60 0.840 11.199 -2.386 28.979 -99.200 -91.000 PHE 78 1.000 15.171 15.973 25.019 -99.200 -91.000 TRP 79 1.040 10.467 16.223 32.089 -99.200 -91.000 TRP6 79 1.020 10.605 15.274 34.247 -99.200 -91.000 HIS 87 0.900 5.542 16.352 32.425 -99.200 -91.000 TYR 89 0.840 7.818 25.422 27.845 -99.200 -91.000 TYR 105 0.840 -1.995 9.346 27.692 -99.200 -91.000 TRP 112 1.040 6.565 -2.018 34.208 -99.200 -91.000 TRP6 112 1.020 6.451 0.305 33.783 -99.200 -91.000 TRP 124 1.040 1.717 -9.700 46.459 -99.200 -91.000 TRP6 124 1.020 -0.366 -9.584 47.553 -99.200 -91.000 TRP 129 1.040 18.129 3.380 39.938 -99.200 -91.000 TRP6 129 1.020 19.608 4.875 41.016 -99.200 -91.000 TYR 137 0.840 12.263 -6.564 33.154 -99.200 -91.000 PHE 141 1.000 8.598 2.394 29.496 -99.200 -91.000 TRP 142 1.040 9.670 5.460 33.255 -99.200 -91.000 TRP6 142 1.020 8.334 6.743 31.786 -99.200 -91.000 PHE 149 1.000 11.461 12.843 24.331 -99.200 -91.000 PHE 169 1.000 24.050 18.114 32.421 -99.200 -91.000 PHE 175 1.000 18.940 17.190 29.751 -99.200 -91.000 TRP 192 1.040 13.534 28.135 27.961 -99.200 -91.000 TRP6 192 1.020 13.275 30.464 27.659 -99.200 -91.000 HIS 195 0.900 13.775 32.419 40.422 -99.200 -91.000 PHE 224 1.000 23.345 25.263 26.576 -99.200 -91.000 PHE 235 1.000 9.788 28.118 31.284 -99.200 -91.000