============================================================================= 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 37.686 108.251 7.816 -99.200 -91.000 TYR 4 0.840 38.094 105.178 12.280 -99.200 -91.000 TYR 10 0.840 27.472 120.941 9.660 -99.200 -91.000 TYR 17 0.840 32.629 117.359 -2.494 -99.200 -91.000 TYR 32 0.840 10.591 95.756 -2.141 -99.200 -91.000 TYR 44 0.840 25.629 106.351 -5.518 -99.200 -91.000 TYR 47 0.840 32.662 106.574 -13.144 -99.200 -91.000 TYR 49 0.840 27.756 96.937 -8.962 -99.200 -91.000 TYR 55 0.840 31.416 97.672 -5.179 -99.200 -91.000 PHE 58 1.000 23.903 104.834 5.316 -99.200 -91.000 TYR 59 0.840 19.906 97.881 2.823 -99.200 -91.000 HIS 62 0.900 10.416 107.858 3.292 -99.200 -91.000 PHE 72 1.000 19.827 108.133 -4.119 -99.200 -91.000 HIS 84 0.900 31.093 116.387 -7.340 -99.200 -91.000 PHE 101 1.000 8.430 106.274 6.919 -99.200 -91.000 PHE 111 1.000 12.015 99.500 5.740 -99.200 -91.000 TYR 112 0.840 11.193 95.574 13.528 -99.200 -91.000 PHE 115 1.000 17.231 96.416 6.649 -99.200 -91.000 PHE 122 1.000 14.367 93.573 -5.513 -99.200 -91.000 TYR 127 0.840 21.729 96.062 -7.842 -99.200 -91.000 TYR 130 0.840 32.758 93.025 1.785 -99.200 -91.000 HIS 145 0.900 32.225 93.630 5.828 -99.200 -91.000 PHE 148 1.000 17.540 101.217 7.951 -99.200 -91.000 PHE 151 1.000 15.280 114.812 8.211 -99.200 -91.000 TRP 159 1.040 17.153 106.055 17.323 -99.200 -91.000 TRP6 159 1.020 19.264 105.776 18.356 -99.200 -91.000 TYR 160 0.840 10.674 101.020 17.310 -99.200 -91.000 TYR 168 0.840 19.325 89.414 9.090 -99.200 -91.000 TYR 171 0.840 30.278 100.208 10.846 -99.200 -91.000 PHE 172 1.000 22.600 99.572 13.851 -99.200 -91.000 TYR 179 0.840 14.198 102.324 20.868 -99.200 -91.000 TRP 180 1.040 9.474 108.766 18.969 -99.200 -91.000 TRP6 180 1.020 7.664 109.425 17.654 -99.200 -91.000 TYR 181 0.840 10.224 99.153 23.941 -99.200 -91.000 TYR 206 0.840 27.318 97.247 20.122 -99.200 -91.000 PHE 207 1.000 31.902 99.836 15.194 -99.200 -91.000 PHE 209 1.000 29.325 110.210 13.047 -99.200 -91.000 TYR 219 0.840 20.375 119.325 21.554 -99.200 -91.000 HIS 234 0.900 25.268 97.390 27.401 -99.200 -91.000 PHE 235 1.000 25.672 102.198 22.706 -99.200 -91.000 TYR 237 0.840 30.160 110.768 22.629 -99.200 -91.000 PHE 241 1.000 32.179 105.092 14.911 -99.200 -91.000 PHE 246 1.000 26.266 106.845 21.780 -99.200 -91.000 TYR 247 0.840 31.335 112.496 17.620 -99.200 -91.000 PHE 248 1.000 23.363 114.075 19.557 -99.200 -91.000 HIS 256 0.900 13.165 117.719 11.382 -99.200 -91.000 TRP 257 1.040 16.021 122.187 4.003 -99.200 -91.000 TRP6 257 1.020 17.742 123.669 3.390 -99.200 -91.000 TRP 258 1.040 15.754 114.987 3.545 -99.200 -91.000 TRP6 258 1.020 17.419 113.390 3.981 -99.200 -91.000 TYR 260 0.840 21.189 123.897 7.677 -99.200 -91.000 HIS 263 0.900 25.966 119.912 3.394 -99.200 -91.000 TYR 264 0.840 23.232 117.082 10.201 -99.200 -91.000 TYR 266 0.840 31.499 115.674 2.684 -99.200 -91.000 TYR 271 0.840