============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 3 0.900 51.310 121.607 108.235 -99.200 -91.000 PHE 6 1.000 57.854 134.287 101.872 -99.200 -91.000 TYR 8 0.840 63.495 136.184 102.874 -99.200 -91.000 PHE 14 1.000 65.746 138.837 90.700 -99.200 -91.000 HIS 18 0.900 70.093 145.898 102.325 -99.200 -91.000 TYR 22 0.840 67.917 148.892 106.223 -99.200 -91.000 HIS 31 0.900 51.551 141.278 116.295 -99.200 -91.000 HIS 32 0.900 52.692 146.766 119.250 -99.200 -91.000 HIS 35 0.900 47.487 140.067 116.773 -99.200 -91.000 PHE 44 1.000 34.039 145.953 107.958 -99.200 -91.000 TRP 47 1.040 40.278 138.928 109.228 -99.200 -91.000 TRP6 47 1.020 42.600 138.604 109.341 -99.200 -91.000 TYR 54 0.840 35.205 126.948 116.148 -99.200 -91.000 PHE 59 1.000 33.126 123.245 113.529 -99.200 -91.000 TYR 85 0.840 32.205 130.971 92.722 -99.200 -91.000 HIS 96 0.900 38.444 111.519 91.063 -99.200 -91.000 PHE 98 1.000 39.277 114.384 85.525 -99.200 -91.000 TYR 99 0.840 32.875 116.133 94.755 -99.200 -91.000 PHE 114 1.000 30.622 126.360 94.344 -99.200 -91.000 TYR 123 0.840 26.991 128.110 85.585 -99.200 -91.000 PHE 134 1.000 17.139 121.318 93.315 -99.200 -91.000 PHE 152 1.000 16.796 131.838 97.856 -99.200 -91.000 PHE 155 1.000 18.980 127.555 89.381 -99.200 -91.000 TYR 163 0.840 12.584 118.103 96.504 -99.200 -91.000 TYR 173 0.840 19.968 122.985 104.621 -99.200 -91.000 TYR 192 0.840 13.750 129.450 103.303 -99.200 -91.000 PHE 195 1.000 23.976 126.669 109.466 -99.200 -91.000 PHE 205 1.000 40.591 139.453 105.183 -99.200 -91.000 PHE 235 1.000 51.745 131.665 109.531 -99.200 -91.000 TYR 246 0.840 53.031 139.870 111.117 -99.200 -91.000 TYR 248 0.840 53.300 136.509 100.126 -99.200 -91.000 TYR 256 0.840 53.363 148.761 94.529 -99.200 -91.000 TYR 267 0.840 55.603 124.091 88.723 -99.200 -91.000 TYR 273 0.840 37.479 127.858 90.356 -99.200 -91.000 PHE 274 1.000 44.859 128.908 98.435 -99.200 -91.000 TRP 277 1.040 40.130 132.574 99.566 -99.200 -91.000 TRP6 277 1.020 42.221 132.693 100.674 -99.200 -91.000 TRP 278 1.040 47.446 135.031 96.532 -99.200 -91.000 TRP6 278 1.020 48.011 136.147 94.532 -99.200 -91.000 PHE 282 1.000 47.750 138.788 99.303 -99.200 -91.000 PHE 294 1.000 46.253 142.606 87.180 -99.200 -91.000 PHE 300 1.000 54.356 128.492 85.436 -99.200 -91.000 HIS 305 0.900 54.562 123.529 77.089 -99.200 -91.000 TYR 310 0.840 54.740 139.409 79.223 -99.200 -91.000 PHE 319 1.000 55.943 139.805 93.609 -99.200 -91.000 HIS 330 0.900 45.500 109.576 94.140 -99.200 -91.000 TYR 346 0.840 66.144 111.102 80.779 -99.200 -91.000 PHE 354 1.000 63.476 112.581 89.275 -99.200 -91.000 TYR 360 0.840 59.652 124.301 92.816 -99.200 -91.000 HIS 367 0.900 59.802 131.276 84.761 -99.200 -91.000 TYR 385 0.840 47.147 121.126 110.954 -99.200 -91.000 PHE 387 1.000 41.042 125.780 102.187 -99.200 -91.000 TYR 389 0.840 50.289 126.628 109.473 -99.200 -91.000 TYR 392 0.840 45.144 133.306 111.086 -99.200 -91.000 PHE 393 1.000 52.040 132.485 104.260 -99.200 -91.000 PHE 394 1.000 48.952 132.673 100.374 -99.200 -91.000 TYR 402 0.840 46.134 147.659 108.894 -99.200 -91.000 PHE 409 1.000 41.646 144.239 107.475 -99.200 -91.000 TYR 417 0.840 29.660 146.131 89.825 -99.200 -91.000 PHE 421 1.000 21.880 148.433 92.314 -99.200 -91.000 PHE 429 1.000 19.789 153.725 92.074 -99.200 -91.000