============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 2 1.000 42.202 17.611 122.423 -99.200 -91.000 HIS 3 0.900 45.914 12.980 128.077 -99.200 -91.000 TYR 8 0.840 43.783 7.381 114.151 -99.200 -91.000 TYR 24 0.840 8.771 -7.267 131.661 -99.200 -91.000 HIS 48 0.900 23.883 8.663 140.901 -99.200 -91.000 HIS 77 0.900 29.234 -13.941 133.603 -99.200 -91.000 HIS 86 0.900 19.539 -6.666 144.442 -99.200 -91.000 HIS 87 0.900 11.189 -7.757 141.358 -99.200 -91.000 HIS 96 0.900 9.474 1.678 129.441 -99.200 -91.000 PHE 98 1.000 4.934 0.335 129.295 -99.200 -91.000 TRP 101 1.040 8.800 12.605 135.760 -99.200 -91.000 TRP6 101 1.020 7.755 13.955 137.405 -99.200 -91.000 PHE 107 1.000 17.554 23.745 131.618 -99.200 -91.000 TYR 109 0.840 7.170 22.296 129.345 -99.200 -91.000 PHE 117 1.000 16.733 5.034 129.428 -99.200 -91.000 HIS 120 0.900 26.688 10.380 125.352 -99.200 -91.000 HIS 122 0.900 34.278 10.251 125.478 -99.200 -91.000 TYR 133 0.840 39.946 17.752 108.733 -99.200 -91.000 HIS 136 0.900 34.319 22.006 112.094 -99.200 -91.000 HIS 140 0.900 30.617 17.017 105.358 -99.200 -91.000 PHE 141 1.000 30.444 11.185 106.455 -99.200 -91.000 HIS 144 0.900 25.558 9.897 106.379 -99.200 -91.000 PHE 145 1.000 28.631 8.776 112.585 -99.200 -91.000 TYR 154 0.840 6.111 1.742 119.134 -99.200 -91.000 PHE 162 1.000 9.988 12.677 114.422 -99.200 -91.000 PHE 170 1.000 18.556 15.217 125.503 -99.200 -91.000 PHE 173 1.000 17.829 21.001 128.114 -99.200 -91.000 TRP 181 1.040 33.395 28.252 111.456 -99.200 -91.000 TRP6 181 1.020 34.020 26.261 110.349 -99.200 -91.000 TRP 185 1.040 42.270 23.693 121.687 -99.200 -91.000 TRP6 185 1.020 40.434 22.286 122.138 -99.200 -91.000 PHE 188 1.000 36.056 23.982 122.071 -99.200 -91.000 PHE 192 1.000 34.370 26.316 128.370 -99.200 -91.000 TYR 197 0.840 32.397 36.377 128.775 -99.200 -91.000 HIS 208 0.900 23.756 18.970 128.084 -99.200 -91.000 TRP 209 1.040 27.509 22.376 121.607 -99.200 -91.000 TRP6 209 1.020 29.697 23.083 122.091 -99.200 -91.000 PHE 217 1.000 37.305 11.561 130.306 -99.200 -91.000 HIS 233 0.900 22.383 -4.847 116.585 -99.200 -91.000 HIS 246 0.900 43.252 5.367 109.775 -99.200 -91.000 TRP 247 1.040 38.136 8.362 104.313 -99.200 -91.000 TRP6 247 1.020 36.112 9.577 104.178 -99.200 -91.000 PHE 254 1.000 34.349 15.503 104.079 -99.200 -91.000 TYR 261 0.840 28.900 22.326 111.082 -99.200 -91.000 TYR 264 0.840 24.527 19.166 112.250 -99.200 -91.000 PHE 266 1.000 16.041 23.015 107.021 -99.200 -91.000 PHE 269 1.000 12.105 16.636 111.093 -99.200 -91.000 TYR 274 0.840 10.606 10.999 106.262 -99.200 -91.000 TYR 284 0.840 29.188 24.363 99.721 -99.200 -91.000 TYR 331 0.840 14.834 -5.015 111.489 -99.200 -91.000 PHE 335 1.000 7.148 -7.768 119.957 -99.200 -91.000 HIS 349 0.900 13.082 -4.118 122.339 -99.200 -91.000 TRP 353 1.040 21.643 -5.332 126.765 -99.200 -91.000 TRP6 353 1.020 22.816 -5.325 128.810 -99.200 -91.000