============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 6 0.900 74.613 35.686 11.623 -99.200 -91.000 HIS 32 0.900 60.681 50.203 32.723 -99.200 -91.000 TRP 36 1.040 54.405 52.444 33.042 -99.200 -91.000 TRP6 36 1.020 55.146 50.388 33.938 -99.200 -91.000 TYR 37 0.840 59.796 54.805 31.620 -99.200 -91.000 PHE 40 1.000 63.764 57.149 26.416 -99.200 -91.000 TYR 43 0.840 65.064 53.748 10.726 -99.200 -91.000 TRP 48 1.040 72.894 56.224 19.452 -99.200 -91.000 TRP6 48 1.020 74.653 57.420 18.390 -99.200 -91.000 TRP 53 1.040 74.462 51.778 22.703 -99.200 -91.000 TRP6 53 1.020 73.574 51.041 24.753 -99.200 -91.000 PHE 58 1.000 64.451 47.823 21.183 -99.200 -91.000 TYR 63 0.840 55.678 45.871 32.455 -99.200 -91.000 TYR 69 0.840 47.033 43.404 23.831 -99.200 -91.000 TYR 92 0.840 68.081 37.683 13.596 -99.200 -91.000 TRP 97 1.040 51.126 37.667 26.817 -99.200 -91.000 TRP6 97 1.020 49.404 38.940 25.816 -99.200 -91.000 HIS 98 0.900 58.017 42.427 30.636 -99.200 -91.000 TYR 108 0.840 45.049 39.445 31.920 -99.200 -91.000 PHE 115 1.000 50.745 40.675 21.062 -99.200 -91.000 PHE 116 1.000 52.754 36.015 21.503 -99.200 -91.000 TYR 123 0.840 54.906 42.434 12.103 -99.200 -91.000 TYR 126 0.840 58.688 40.856 7.027 -99.200 -91.000 TYR 131 0.840 56.335 34.798 16.680 -99.200 -91.000 TRP 144 1.040 58.003 22.990 32.181 -99.200 -91.000 TRP6 144 1.020 58.225 24.768 30.663 -99.200 -91.000 TYR 151 0.840 50.752 31.147 27.970 -99.200 -91.000 TRP 175 1.040 59.291 37.107 39.593 -99.200 -91.000 TRP6 175 1.020 59.278 36.249 41.769 -99.200 -91.000 HIS 180 0.900 67.286 20.740 37.888 -99.200 -91.000 HIS 181 0.900 61.207 21.908 38.933 -99.200 -91.000 TYR 194 0.840 62.567 25.048 27.295 -99.200 -91.000 PHE 196 1.000 69.032 32.218 34.455 -99.200 -91.000 HIS 197 0.900 63.684 36.991 31.994 -99.200 -91.000 PHE 198 1.000 72.438 37.782 34.191 -99.200 -91.000 TYR 199 0.840 67.168 42.195 36.779 -99.200 -91.000 HIS 203 0.900 76.492 37.291 46.798 -99.200 -91.000 TYR 213 0.840 69.742 19.342 35.386 -99.200 -91.000 PHE 222 1.000 67.369 35.280 23.109 -99.200 -91.000 TRP 226 1.040 71.706 40.748 30.567 -99.200 -91.000 TRP6 226 1.020 73.344 42.186 31.479 -99.200 -91.000 PHE 238 1.000 74.534 44.975 43.258 -99.200 -91.000 TRP 245 1.040 75.066 36.305 36.077 -99.200 -91.000 TRP6 245 1.020 74.059 34.269 35.490 -99.200 -91.000 PHE 248 1.000 76.906 30.515 32.577 -99.200 -91.000 TRP 256 1.040 74.122 39.106 26.385 -99.200 -91.000 TRP6 256 1.020 74.240 41.460 26.298 -99.200 -91.000 TRP 259 1.040 64.225 46.001 32.935 -99.200 -91.000 TRP6 259 1.020 62.299 45.651 31.627 -99.200 -91.000 HIS 263 0.900 63.164 59.365 30.934 -99.200 -91.000 TRP 281 1.040 70.769 58.292 23.910 -99.200 -91.000 TRP6 281 1.020 70.270 56.073 23.331 -99.200 -91.000 PHE 292 1.000 79.286 45.667 32.352 -99.200 -91.000