============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 3 0.840 114.617 84.963 -12.954 -99.200 -91.000 TYR 7 0.840 117.933 78.929 -14.832 -99.200 -91.000 HIS 16 0.900 141.235 69.585 -17.013 -99.200 -91.000 TRP 23 1.040 151.122 62.423 -3.483 -99.200 -91.000 TRP6 23 1.020 151.156 63.490 -1.379 -99.200 -91.000 PHE 33 1.000 131.067 63.645 -19.474 -99.200 -91.000 TYR 34 0.840 134.185 70.664 -20.159 -99.200 -91.000 TYR 36 0.840 122.823 73.613 -21.983 -99.200 -91.000 TRP 37 1.040 119.103 69.516 -17.788 -99.200 -91.000 TRP6 37 1.020 118.439 70.786 -19.674 -99.200 -91.000 TYR 50 0.840 145.579 60.757 -6.712 -99.200 -91.000 PHE 59 1.000 137.458 48.689 -7.754 -99.200 -91.000 PHE 61 1.000 142.202 46.299 1.475 -99.200 -91.000 PHE 71 1.000 129.366 34.420 -5.273 -99.200 -91.000 HIS 78 0.900 119.190 26.258 -4.030 -99.200 -91.000 PHE 79 1.000 124.177 30.050 -4.600 -99.200 -91.000 PHE 84 1.000 120.927 38.476 -5.580 -99.200 -91.000 PHE 85 1.000 115.500 43.072 -10.320 -99.200 -91.000 PHE 88 1.000 120.291 43.650 -3.321 -99.200 -91.000 PHE 89 1.000 115.204 47.386 -1.316 -99.200 -91.000 TRP 90 1.040 111.706 41.413 2.769 -99.200 -91.000 TRP6 90 1.020 110.988 42.741 0.959 -99.200 -91.000 TYR 94 0.840 120.381 38.272 8.795 -99.200 -91.000 TYR 100 0.840 128.812 30.599 17.631 -99.200 -91.000 HIS 108 0.900 127.240 27.132 10.651 -99.200 -91.000 TRP 112 1.040 131.096 32.785 4.461 -99.200 -91.000 TRP6 112 1.020 133.034 33.301 3.215 -99.200 -91.000 TRP 113 1.040 128.315 40.776 10.318 -99.200 -91.000 TRP6 113 1.020 129.505 41.168 12.327 -99.200 -91.000 PHE 119 1.000 138.847 41.055 3.065 -99.200 -91.000 TRP 127 1.040 137.144 57.390 0.318 -99.200 -91.000 TRP6 127 1.020 137.498 57.064 -1.992 -99.200 -91.000 TRP 128 1.040 140.777 59.298 7.734 -99.200 -91.000 TRP6 128 1.020 143.043 59.664 8.271 -99.200 -91.000 TYR 132 0.840 146.252 63.252 6.756 -99.200 -91.000 HIS 143 0.900 140.429 72.423 8.702 -99.200 -91.000 TRP 146 1.040 142.158 65.475 11.418 -99.200 -91.000 TRP6 146 1.020 142.671 63.382 12.417 -99.200 -91.000 PHE 148 1.000 135.732 58.993 5.461 -99.200 -91.000 PHE 153 1.000 135.693 55.628 17.930 -99.200 -91.000 PHE 154 1.000 127.400 55.487 14.768 -99.200 -91.000 HIS 162 0.900 127.403 47.016 22.127 -99.200 -91.000 TRP 169 1.040 132.857 38.366 17.418 -99.200 -91.000 TRP6 169 1.020 133.623 40.478 16.699 -99.200 -91.000 PHE 175 1.000 128.511 43.916 6.358 -99.200 -91.000 TRP 178 1.040 113.211 45.584 3.570 -99.200 -91.000 TRP6 178 1.020 112.891 47.918 3.679 -99.200 -91.000 HIS 180 0.900 120.911 49.486 6.893 -99.200 -91.000 TRP 183 1.040 122.104 46.144 15.033 -99.200 -91.000 TRP6 183 1.020 122.688 48.415 15.321 -99.200 -91.000 PHE 187 1.000 122.728 48.277 19.988 -99.200 -91.000 TYR 191 0.840 122.164 47.030 24.604 -99.200 -91.000 PHE 194 1.000 120.496 53.140 21.440 -99.200 -91.000 TYR 195 0.840 112.331 57.530 20.216 -99.200 -91.000 TYR 196 0.840 112.432 57.588 27.863 -99.200 -91.000 TRP 199 1.040 126.303 60.763 25.440 -99.200 -91.000 TRP6 199 1.020 125.676 59.964 27.568 -99.200 -91.000 HIS 200 0.900 118.588 57.954 19.406 -99.200 -91.000 PHE 202 1.000 124.222 65.687 24.871 -99.200 -91.000 PHE 206 1.000 125.745 68.386 18.829 -99.200 -91.000 TYR 208 0.840 115.623 66.364 14.510 -99.200 -91.000 PHE 214 1.000 125.154 72.578 3.462 -99.200 -91.000 HIS 217 0.900 127.167 78.786 4.758 -99.200 -91.000 PHE 227 1.000 124.606 92.429 -2.473 -99.200 -91.000 PHE 249 1.000 118.425 87.202 7.469 -99.200 -91.000 TRP 250 1.040 122.063 84.541 9.470 -99.200 -91.000 TRP6 250 1.020 120.164 83.249 10.056 -99.200 -91.000 TRP 252 1.040 120.559 94.405 12.104 -99.200 -91.000 TRP6 252 1.020 120.288 95.566 10.071 -99.200 -91.000 PHE 256 1.000 123.748 83.913 18.472 -99.200 -91.000 HIS 264 0.900 131.827 78.232 5.425 -99.200 -91.000 TRP 266 1.040 129.068 78.823 15.208 -99.200 -91.000 TRP6 266 1.020 127.897 78.226 17.172 -99.200 -91.000 TRP 268 1.040 135.077 70.048 10.389 -99.200 -91.000 TRP6 268 1.020 136.041 69.491 12.458 -99.200 -91.000 PHE 269 1.000 131.006 71.740 18.323 -99.200 -91.000 PHE 270 1.000 125.417 72.879 15.834 -99.200 -91.000 PHE 288 1.000 131.144 51.339 31.708 -99.200 -91.000 TRP 292 1.040 120.815 53.733 26.933 -99.200 -91.000 TRP6 292 1.020 122.266 55.219 28.067 -99.200 -91.000 TYR 293 0.840 110.905 53.950 31.231 -99.200 -91.000 TRP 295 1.040 121.581 56.020 33.410 -99.200 -91.000 TRP6 295 1.020 121.398 58.184 32.460 -99.200 -91.000 HIS 299 0.900 120.914 58.682 37.315 -99.200 -91.000 TYR 305 0.840 103.283 59.896 29.415 -99.200 -91.000 TYR 308 0.840 91.947 56.266 27.291 -99.200 -91.000