============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 15 0.840 74.010 47.129 30.501 -99.200 -91.000 HIS 22 0.900 87.000 33.489 27.307 -99.200 -91.000 TYR 31 0.840 81.310 37.347 23.374 -99.200 -91.000 TYR 34 0.840 68.799 43.710 29.465 -99.200 -91.000 HIS 45 0.900 59.919 37.520 19.567 -99.200 -91.000 PHE 48 1.000 68.453 39.791 13.439 -99.200 -91.000 TYR 50 0.840 72.504 36.564 17.466 -99.200 -91.000 TYR 60 0.840 79.138 52.556 26.274 -99.200 -91.000 TRP 70 1.040 79.872 60.149 14.226 -99.200 -91.000 TRP6 70 1.020 78.751 60.578 16.262 -99.200 -91.000 TYR 79 0.840 82.982 56.242 9.933 -99.200 -91.000 PHE 101 1.000 70.316 55.596 19.170 -99.200 -91.000 PHE 105 1.000 68.030 47.998 25.300 -99.200 -91.000 TYR 134 0.840 82.306 67.406 40.275 -99.200 -91.000 PHE 145 1.000 72.896 66.346 31.410 -99.200 -91.000 PHE 146 1.000 77.566 66.570 33.941 -99.200 -91.000 PHE 154 1.000 72.603 69.394 35.587 -99.200 -91.000 TRP 158 1.040 82.161 71.307 29.820 -99.200 -91.000 TRP6 158 1.020 83.018 69.135 29.444 -99.200 -91.000 TYR 160 0.840 85.965 69.791 39.256 -99.200 -91.000 PHE 169 1.000 86.445 64.502 31.619 -99.200 -91.000 TYR 187 0.840 86.722 60.120 40.625 -99.200 -91.000 TYR 189 0.840 82.361 56.894 36.847 -99.200 -91.000 TYR 198 0.840 76.336 44.575 37.726 -99.200 -91.000 TYR 219 0.840 71.486 52.107 28.561 -99.200 -91.000 TRP 253 1.040 71.222 39.038 32.732 -99.200 -91.000 TRP6 253 1.020 73.101 37.623 32.993 -99.200 -91.000 TRP 254 1.040 70.868 46.123 36.881 -99.200 -91.000 TRP6 254 1.020 70.849 45.617 34.577 -99.200 -91.000 TYR 255 0.840 67.393 45.285 40.845 -99.200 -91.000