============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 50.959 52.053 85.368 -99.200 -91.000 TYR 9 0.840 48.945 46.000 82.782 -99.200 -91.000 PHE 22 1.000 66.894 31.934 78.157 -99.200 -91.000 PHE 24 1.000 64.997 35.469 83.511 -99.200 -91.000 TRP 25 1.040 59.636 41.974 83.207 -99.200 -91.000 TRP6 25 1.020 58.085 40.240 83.501 -99.200 -91.000 PHE 29 1.000 66.628 47.588 81.024 -99.200 -91.000 TYR 30 0.840 60.143 39.431 78.509 -99.200 -91.000 PHE 33 1.000 66.919 32.532 71.940 -99.200 -91.000 PHE 34 1.000 64.069 36.084 69.723 -99.200 -91.000 PHE 39 1.000 74.940 40.728 78.443 -99.200 -91.000 PHE 40 1.000 76.871 35.739 71.429 -99.200 -91.000 PHE 41 1.000 73.447 37.999 67.822 -99.200 -91.000 TRP 51 1.040 91.488 43.006 69.724 -99.200 -91.000 TRP6 51 1.020 91.100 41.154 68.306 -99.200 -91.000 TRP 59 1.040 91.964 52.449 75.262 -99.200 -91.000 TRP6 59 1.020 90.109 50.977 75.075 -99.200 -91.000 TYR 67 0.840 88.499 54.018 59.141 -99.200 -91.000 TYR 73 0.840 91.261 42.898 52.006 -99.200 -91.000 TRP 86 1.040 82.390 47.869 58.840 -99.200 -91.000 TRP6 86 1.020 81.032 46.725 57.316 -99.200 -91.000 PHE 97 1.000 71.381 47.644 64.996 -99.200 -91.000 TRP 100 1.040 65.543 46.917 70.990 -99.200 -91.000 TRP6 100 1.020 66.566 47.107 73.114 -99.200 -91.000 TYR 115 0.840 52.421 40.932 67.128 -99.200 -91.000 HIS 116 0.900 49.880 48.609 64.960 -99.200 -91.000 PHE 119 1.000 55.198 46.757 59.461 -99.200 -91.000 PHE 121 1.000 64.699 48.500 65.936 -99.200 -91.000 PHE 123 1.000 58.815 50.377 56.979 -99.200 -91.000 TYR 128 0.840 73.434 48.422 60.381 -99.200 -91.000 PHE 134 1.000 69.310 44.503 52.257 -99.200 -91.000 TRP 142 1.040 82.068 42.491 52.407 -99.200 -91.000 TRP6 142 1.020 79.755 42.212 52.778 -99.200 -91.000 TYR 144 0.840 81.802 50.364 46.301 -99.200 -91.000 PHE 146 1.000 77.103 53.249 58.307 -99.200 -91.000 TYR 148 0.840 79.900 49.840 61.732 -99.200 -91.000 TRP 151 1.040 83.677 63.885 65.159 -99.200 -91.000 TRP6 151 1.020 82.135 65.599 64.736 -99.200 -91.000 HIS 153 0.900 78.401 58.496 61.484 -99.200 -91.000 TRP 156 1.040 80.331 55.902 53.496 -99.200 -91.000 TRP6 156 1.020 77.996 56.068 53.424 -99.200 -91.000 TYR 162 0.840 79.855 67.573 48.283 -99.200 -91.000 TYR 164 0.840 77.257 58.491 43.399 -99.200 -91.000 PHE 167 1.000 73.080 61.226 47.226 -99.200 -91.000 HIS 168 0.900 71.089 69.859 48.626 -99.200 -91.000 TYR 169 0.840 70.447 69.653 41.321 -99.200 -91.000 HIS 173 0.900 69.128 63.345 49.619 -99.200 -91.000 PHE 179 1.000 56.783 60.945 52.338 -99.200 -91.000 PHE 180 1.000 64.175 61.483 57.505 -99.200 -91.000 PHE 181 1.000 63.469 69.575 55.625 -99.200 -91.000 HIS 190 0.900 49.545 64.119 68.364 -99.200 -91.000 HIS 211 0.900 36.955 72.731 73.554 -99.200 -91.000 PHE 215 1.000 44.780 75.686 66.975 -99.200 -91.000 PHE 216 1.000 46.118 71.822 63.301 -99.200 -91.000 TYR 222 0.840 41.432 67.134 56.944 -99.200 -91.000 HIS 230 0.900 48.051 59.687 67.989 -99.200 -91.000 PHE 242 1.000 59.852 52.395 50.183 -99.200 -91.000 PHE 243 1.000 59.433 57.428 48.689 -99.200 -91.000 TRP 255 1.040 72.191 58.882 38.362 -99.200 -91.000 TRP6 255 1.020 71.678 59.451 36.146 -99.200 -91.000 PHE 256 1.000 76.903 54.129 36.179 -99.200 -91.000 TRP 259 1.040 71.864 60.955 42.316 -99.200 -91.000 TRP6 259 1.020 70.131 59.763 41.271 -99.200 -91.000 TRP 262 1.040 67.106 60.664 36.874 -99.200 -91.000 TRP6 262 1.020 65.156 61.728 37.605 -99.200 -91.000 TRP 263 1.040 66.723 66.396 38.459 -99.200 -91.000 TRP6 263 1.020 64.503 66.398 39.240 -99.200 -91.000 TRP 265 1.040 63.370 62.361 33.554 -99.200 -91.000 TRP6 265 1.020 61.094 62.243 32.943 -99.200 -91.000 TRP 266 1.040 60.494 68.368 32.935 -99.200 -91.000 TRP6 266 1.020 58.341 67.425 33.201 -99.200 -91.000 TRP 271 1.040 56.241 67.798 25.397 -99.200 -91.000 TRP6 271 1.020 55.899 65.496 25.867 -99.200 -91.000 TRP 272 1.040 59.461 70.098 27.383 -99.200 -91.000 TRP6 272 1.020 57.528 70.009 28.700 -99.200 -91.000