============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 18 1.000 115.930 133.952 36.250 -99.200 -91.000 PHE 25 1.000 126.188 134.363 19.338 -99.200 -91.000 TYR 30 0.840 139.102 126.309 21.902 -99.200 -91.000 PHE 40 1.000 148.549 111.128 22.301 -99.200 -91.000 TRP 49 1.040 133.077 129.991 9.412 -99.200 -91.000 TRP6 49 1.020 133.987 129.877 11.596 -99.200 -91.000 TRP 53 1.040 129.895 126.803 13.670 -99.200 -91.000 TRP6 53 1.020 131.446 125.187 12.929 -99.200 -91.000 TYR 58 0.840 125.429 123.303 25.991 -99.200 -91.000 PHE 70 1.000 127.965 105.668 43.703 -99.200 -91.000 PHE 73 1.000 123.038 109.214 43.800 -99.200 -91.000 HIS 74 0.900 120.569 114.841 38.712 -99.200 -91.000 TRP 79 1.040 128.950 115.924 39.573 -99.200 -91.000 TRP6 79 1.020 129.044 118.288 39.522 -99.200 -91.000 TYR 91 0.840 133.727 122.122 18.156 -99.200 -91.000 TRP 95 1.040 124.910 130.936 27.802 -99.200 -91.000 TRP6 95 1.020 126.636 129.384 28.262 -99.200 -91.000 TRP 109 1.040 132.799 126.551 34.416 -99.200 -91.000 TRP6 109 1.020 133.019 126.818 36.754 -99.200 -91.000 TYR 111 0.840 135.606 121.048 31.298 -99.200 -91.000 PHE 115 1.000 144.202 119.671 35.812 -99.200 -91.000 HIS 123 0.900 120.390 122.085 34.542 -99.200 -91.000 TYR 125 0.840 130.308 122.854 34.932 -99.200 -91.000 PHE 129 1.000 119.588 129.970 34.984 -99.200 -91.000 TYR 143 0.840 139.969 121.554 30.484 -99.200 -91.000 PHE 150 1.000 145.965 118.115 31.046 -99.200 -91.000 PHE 166 1.000 150.893 125.275 25.667 -99.200 -91.000 TRP 174 1.040 137.315 132.520 19.337 -99.200 -91.000 TRP6 174 1.020 135.349 133.447 20.259 -99.200 -91.000 PHE 182 1.000 130.619 136.718 19.775 -99.200 -91.000 PHE 192 1.000 133.116 131.622 36.509 -99.200 -91.000 HIS 204 0.900 145.303 129.306 31.877 -99.200 -91.000 HIS 211 0.900 150.780 139.692 33.044 -99.200 -91.000 PHE 214 1.000 144.470 135.494 34.004 -99.200 -91.000 PHE 224 1.000 150.520 126.891 41.908 -99.200 -91.000 TRP 228 1.040 143.846 117.442 44.084 -99.200 -91.000 TRP6 228 1.020 143.269 118.946 42.352 -99.200 -91.000 TYR 234 0.840 161.037 108.219 38.739 -99.200 -91.000 PHE 274 1.000 143.188 98.728 34.075 -99.200 -91.000 TYR 278 0.840 149.429 98.880 44.871 -99.200 -91.000 PHE 286 1.000 148.277 109.423 31.335 -99.200 -91.000 PHE 294 1.000 149.934 126.831 30.930 -99.200 -91.000 PHE 308 1.000 152.482 135.392 42.622 -99.200 -91.000 PHE 325 1.000 137.313 113.687 45.849 -99.200 -91.000 TYR 328 0.840 132.938 108.164 43.363 -99.200 -91.000 PHE 333 1.000 133.910 106.197 54.834 -99.200 -91.000 PHE 346 1.000 141.179 107.699 60.307 -99.200 -91.000 PHE 353 1.000 140.661 108.869 50.163 -99.200 -91.000 PHE 354 1.000 146.787 110.762 53.049 -99.200 -91.000 PHE 360 1.000 156.666 109.507 61.887 -99.200 -91.000 PHE 367 1.000 149.630 112.543 68.402 -99.200 -91.000 HIS 368 0.900 146.849 117.479 63.383 -99.200 -91.000 TYR 369 0.840 142.982 115.424 60.355 -99.200 -91.000 TRP 372 1.040 138.395 109.559 68.995 -99.200 -91.000 TRP6 372 1.020 13