============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 4 0.840 24.999 102.712 41.824 -99.200 -91.000 PHE 19 1.000 50.454 96.213 57.996 -99.200 -91.000 PHE 22 1.000 48.195 99.614 54.538 -99.200 -91.000 HIS 35 0.900 30.712 114.170 44.951 -99.200 -91.000 PHE 38 1.000 33.089 109.026 51.807 -99.200 -91.000 PHE 41 1.000 36.278 105.307 55.849 -99.200 -91.000 HIS 44 0.900 36.605 95.290 53.870 -99.200 -91.000 PHE 52 1.000 35.641 76.925 49.551 -99.200 -91.000 TYR 56 0.840 41.269 77.239 46.715 -99.200 -91.000 TYR 75 0.840 34.105 96.300 50.317 -99.200 -91.000 PHE 77 1.000 30.119 100.929 51.342 -99.200 -91.000 TRP 78 1.040 31.557 106.363 45.893 -99.200 -91.000 TRP6 78 1.020 32.478 108.484 46.359 -99.200 -91.000 TRP 81 1.040 27.542 104.371 38.053 -99.200 -91.000 TRP6 81 1.020 28.931 105.205 36.327 -99.200 -91.000 HIS 84 0.900 35.298 106.031 42.367 -99.200 -91.000 HIS 88 0.900 39.376 108.539 42.395 -99.200 -91.000 TRP 92 1.040 44.449 113.611 38.769 -99.200 -91.000 TRP6 92 1.020 44.369 111.328 39.372 -99.200 -91.000 TYR 94 0.840 44.823 118.901 48.511 -99.200 -91.000 PHE 96 1.000 49.836 111.043 40.618 -99.200 -91.000 TYR 100 0.840 54.060 108.065 42.248 -99.200 -91.000 TRP 108 1.040 47.581 93.462 40.618 -99.200 -91.000 TRP6 108 1.020 45.596 93.605 41.898 -99.200 -91.000 TRP 111 1.040 40.989 95.606 38.747 -99.200 -91.000 TRP6 111 1.020 41.062 96.434 36.544 -99.200 -91.000 TYR 115 0.840 32.441 95.202 42.628 -99.200 -91.000 TYR 119 0.840 20.149 89.657 50.205 -99.200 -91.000 PHE 131 1.000 24.256 94.993 75.635 -99.200 -91.000 PHE 139 1.000 12.050 95.410 74.001 -99.200 -91.000 TYR 154 0.840 35.415 102.123 64.490 -99.200 -91.000 PHE 161 1.000 36.212 90.483 47.985 -99.200 -91.000 HIS 164 0.900 30.201 83.402 44.401 -99.200 -91.000 PHE 174 1.000 25.752 84.517 41.613 -99.200 -91.000 PHE 191 1.000 24.070 86.459 58.056 -99.200 -91.000 PHE 210 1.000 45.967 108.091 34.457 -99.200 -91.000 PHE 215 1.000 52.834 102.890 30.959 -99.200 -91.000 HIS 216 0.900 55.129 107.040 27.825 -99.200 -91.000 TYR 234 0.840 39.228 101.904 31.172 -99.200 -91.000 TYR 246 0.840 26.666 88.348 39.812 -99.200 -91.000 HIS 249 0.900 31.315 92.577 52.655 -99.200 -91.000 TRP 252 1.040 30.504 84.806 58.379 -99.200 -91.000 TRP6 252 1.020 28.639 83.459 58.923 -99.200 -91.000 PHE 260 1.000 33.314 74.695 62.315 -99.200 -91.000 TYR 268 0.840 19.719 73.045 57.557 -99.200 -91.000 HIS 275 0.900 26.528 77.161 47.722 -99.200 -91.000 TYR 284 0.840 37.884 82.015 40.215 -99.200 -91.000 TYR 287 0.840 40.777 82.215 46.081 -99.200 -91.000 PHE 299 1.000 30.373 108.247 57.823 -99.200 -91.000 TRP 300 1.040 29.308 101.038 55.148 -99.200 -91.000 TRP6 300 1.020 27.963 99.419 54.114 -99.200 -91.000 TYR 303 0.840 22.651 106.623 50.963 -99.200 -91.000