============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 -21.988 89.972 28.676 -99.200 -91.000 TYR 4 0.840 -22.292 94.063 25.272 -99.200 -91.000 TYR 10 0.840 -11.418 92.935 41.135 -99.200 -91.000 TYR 17 0.840 -16.660 80.401 39.115 -99.200 -91.000 TYR 32 0.840 5.169 78.718 17.219 -99.200 -91.000 TYR 44 0.840 -9.757 76.437 28.312 -99.200 -91.000 TYR 47 0.840 -17.075 69.103 29.475 -99.200 -91.000 TYR 49 0.840 -12.135 72.056 19.409 -99.200 -91.000 TYR 55 0.840 -15.600 75.931 19.603 -99.200 -91.000 PHE 58 1.000 -8.010 87.094 25.570 -99.200 -91.000 TYR 59 0.840 -4.073 83.815 18.935 -99.200 -91.000 HIS 61 0.900 5.337 85.301 28.786 -99.200 -91.000 PHE 71 1.000 -4.017 78.006 29.860 -99.200 -91.000 HIS 83 0.900 -15.083 75.542 38.591 -99.200 -91.000 PHE 99 1.000 7.452 88.672 26.832 -99.200 -91.000 PHE 109 1.000 3.896 86.888 20.152 -99.200 -91.000 TYR 110 0.840 4.832 94.193 15.459 -99.200 -91.000 PHE 113 1.000 -1.313 87.461 17.156 -99.200 -91.000 PHE 120 1.000 1.522 75.200 15.277 -99.200 -91.000 TYR 125 0.840 -5.796 73.051 18.275 -99.200 -91.000 TYR 128 0.840 -16.887 82.196 14.405 -99.200 -91.000 HIS 142 0.900 -16.348 86.111 14.353 -99.200 -91.000 PHE 145 1.000 -1.689 89.320 21.751 -99.200 -91.000 PHE 148 1.000 0.559 91.053 35.209 -99.200 -91.000 TRP 154 1.040 -1.143 99.144 25.607 -99.200 -91.000 TRP6 154 1.020 -3.227 100.137 25.213 -99.200 -91.000 TYR 155 0.840 5.346 98.479 20.576 -99.200 -91.000 TYR 162 0.840 -3.518 89.156 9.858 -99.200 -91.000 TYR 165 0.840 -14.357 92.028 20.414 -99.200 -91.000 PHE 166 1.000 -6.661 94.966 19.504 -99.200 -91.000 TYR 172 0.840 1.875 102.142 21.487 -99.200 -91.000 TRP 173 1.040 6.929 101.182 27.986 -99.200 -91.000 TRP6 173 1.020 9.094 100.582 28.729 -99.200 -91.000 TYR 174 0.840 5.741 104.878 18.096 -99.200 -91.000 TYR 199 0.840 -11.513 101.066 16.540 -99.200 -91.000 PHE 200 1.000 -15.978 96.275 19.574 -99.200 -91.000 PHE 202 1.000 -13.343 95.273 30.194 -99.200 -91.000 TYR 212 0.840 -4.532 104.600 38.148 -99.200 -91.000 HIS 225 0.900 -9.330 108.205 15.917 -99.200 -91.000 PHE 226 1.000 -9.786 104.080 21.167 -99.200 -91.000 TYR 228 0.840 -14.229 104.873 29.717 -99.200 -91.000 PHE 232 1.000 -16.261 96.640 24.892 -99.200 -91.000 PHE 237 1.000 -10.334 103.540 25.888 -99.200 -91.000 TYR 238 0.840 -15.382 100.102 31.999 -99.200 -91.000 PHE 239 1.000 -7.410 102.129 33.279 -99.200 -91.000 HIS 247 0.900 2.823 94.432 37.812 -99.200 -91.000 TRP 248 1.040 -0.082 87.350 42.907 -99.200 -91.000 TRP6 248 1.020 -1.770 86.995 44.541 -99.200 -91.000 TRP 249 1.040 0.088 86.262 35.875 -99.200 -91.000 TRP6 249 1.020 -1.565 86.569 34.233 -99.200 -91.000 TYR 251 0.840 -5.401 91.328 44.348 -99.200 -91.000 HIS 254 0.900 -10.041 86.610 40.790 -99.200 -91.000 TYR 255 0.840 -7.126 93.178 37.235 -99.200 -91.000 TYR 257 0.840 -15.469 85.507 36.834 -99.200 -91.000 TYR 262 0.840 -18.809 93.425 29.873 -99.200 -91.000 PHE 263 1.000 -12.261 91.333 24.975 -99.200 -91.000 PHE 264 1.000 -13.486 87.159 21.235 -99.200 -91.000 HIS 265 0.900 -20.848 88.401 23.774 -99.200 -91.000 HIS 269 0.900 -20.641 84.959 11.975 -99.200 -91.000 HIS 270 0.900 -22.793 81.518 18.350 -99.200 -91.000 HIS 271 0.900 -32.041 85.624 17.400 -99.200 -91.000 HIS 272 0.900 -25.265 84.152 21.830 -99.200 -91.000 HIS 273 0.900 -32.743 88.797 22.035 -99.200 -91.000 HIS 274 0.900 -24.938 88.475 24.704 -99.200 -91.000