============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 6 1.000 92.093 114.249 78.281 -99.200 -91.000 PHE 13 1.000 92.435 126.832 75.419 -99.200 -91.000 PHE 25 1.000 90.298 131.694 75.402 -99.200 -91.000 PHE 26 1.000 94.848 131.664 73.159 -99.200 -91.000 PHE 29 1.000 85.207 135.801 73.498 -99.200 -91.000 TRP 30 1.040 95.197 134.806 76.996 -99.200 -91.000 TRP6 30 1.020 94.838 133.271 78.767 -99.200 -91.000 TYR 47 0.840 85.074 114.332 80.619 -99.200 -91.000 TYR 48 0.840 82.313 120.276 81.508 -99.200 -91.000 PHE 52 1.000 85.687 117.097 94.236 -99.200 -91.000 PHE 64 1.000 86.942 120.431 104.295 -99.200 -91.000 PHE 73 1.000 89.155 118.201 98.069 -99.200 -91.000 HIS 74 0.900 92.068 125.212 99.321 -99.200 -91.000 PHE 79 1.000 93.217 114.136 97.264 -99.200 -91.000 TRP 84 1.040 98.188 113.876 86.789 -99.200 -91.000 TRP6 84 1.020 98.659 111.593 87.195 -99.200 -91.000 TYR 93 0.840 96.942 125.856 74.285 -99.200 -91.000 PHE 94 1.000 96.367 128.412 78.752 -99.200 -91.000 TYR 103 0.840 85.537 128.260 94.497 -99.200 -91.000 HIS 115 0.900 85.566 136.803 94.632 -99.200 -91.000 TYR 116 0.840 90.283 143.082 92.081 -99.200 -91.000 PHE 122 1.000 90.564 128.774 80.405 -99.200 -91.000 HIS 131 0.900 71.581 135.039 89.509 -99.200 -91.000 TRP 132 1.040 78.742 131.821 88.022 -99.200 -91.000 TRP6 132 1.020 80.906 132.351 88.836 -99.200 -91.000 TYR 135 0.840 78.640 142.915 89.712 -99.200 -91.000 HIS 136 0.900 84.610 148.250 82.942 -99.200 -91.000 TYR 145 0.840 90.497 137.660 97.110 -99.200 -91.000 HIS 158 0.900 79.574 139.879 80.243 -99.200 -91.000 PHE 160 1.000 77.299 133.965 83.278 -99.200 -91.000 TYR 169 0.840 89.148 133.729 79.675 -99.200 -91.000 PHE 170 1.000 85.560 135.029 86.090 -99.200 -91.000 HIS 176 0.900 84.881 136.412 90.225 -99.200 -91.000 HIS 186 0.900 75.069 119.411 95.566 -99.200 -91.000 HIS 189 0.900 82.448 127.169 90.599 -99.200 -91.000 TYR 195 0.840 99.537 133.343 80.904 -99.200 -91.000 TRP 200 1.040 104.585 141.369 77.899 -99.200 -91.000 TRP6 200 1.020 106.498 140.575 76.744 -99.200 -91.000 PHE 203 1.000 110.464 137.074 79.526 -99.200 -91.000 PHE 213 1.000 127.804 137.429 84.870 -99.200 -91.000 PHE 246 1.000 124.694 152.672 85.248 -99.200 -91.000 PHE 269 1.000 105.586 125.321 83.435 -99.200 -91.000 HIS 272 0.900 107.247 124.969 92.830 -99.200 -91.000 TYR 277 0.840 96.262 109.826 83.299 -99.200 -91.000 PHE 292 1.000 108.153 113.447 77.966 -99.200 -91.000 HIS 295 0.900 106.923 118.231 80.356 -99.200 -91.000 TYR 307 0.840 124.454 121.282 89.109 -99.200 -91.000 TYR 309 0.840 116.915 122.555 87.653 -99.200 -91.000 HIS 310 0.900 113.475 114.575 84.844 -99.200 -91.000 HIS 319 0.900 99.738 120.983 90.155 -99.200 -91.000 HIS 324 0.900 113.692 111.808 90.142 -99.200 -91.000 PHE 328 1.000 125.145 115.232 81.658 -99.200 -91.000 HIS 332 0.900 130.664 115.911 79.192 -99.200 -91.000 TRP 340 1.040 118.367 121.817 76.213 -99.200 -91.000 TRP6 340 1.020 116