============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 -6.020 24.549 124.559 -99.200 -91.000 HIS 14 0.900 -12.425 30.129 123.267 -99.200 -91.000 HIS 21 0.900 -1.307 27.547 125.352 -99.200 -91.000 HIS 26 0.900 4.169 32.676 125.623 -99.200 -91.000 HIS 33 0.900 1.268 32.795 134.401 -99.200 -91.000 HIS 35 0.900 -7.107 35.229 128.152 -99.200 -91.000 HIS 40 0.900 -15.801 32.803 128.124 -99.200 -91.000 HIS 66 0.900 9.150 36.019 128.346 -99.200 -91.000 PHE 70 1.000 7.792 45.953 132.562 -99.200 -91.000 PHE 73 1.000 8.038 49.236 125.921 -99.200 -91.000 HIS 78 0.900 16.052 60.025 132.421 -99.200 -91.000 HIS 81 0.900 17.453 67.179 123.896 -99.200 -91.000 PHE 96 1.000 5.020 71.462 111.024 -99.200 -91.000 HIS 103 0.900 -2.675 68.832 109.936 -99.200 -91.000 PHE 105 1.000 0.740 66.668 113.069 -99.200 -91.000 PHE 107 1.000 -4.486 75.202 117.116 -99.200 -91.000 HIS 109 0.900 5.075 67.131 114.545 -99.200 -91.000 HIS 115 0.900 8.794 52.668 120.923 -99.200 -91.000 PHE 117 1.000 7.904 59.119 129.417 -99.200 -91.000 HIS 122 0.900 -3.676 60.118 121.193 -99.200 -91.000 PHE 123 1.000 -5.082 59.014 126.457 -99.200 -91.000 TYR 129 0.840 -7.654 62.995 123.291 -99.200 -91.000 PHE 133 1.000 -8.222 63.047 128.301 -99.200 -91.000 PHE 135 1.000 2.510 63.703 131.606 -99.200 -91.000 TRP 138 1.040 3.739 71.745 135.054 -99.200 -91.000 TRP6 138 1.020 3.960 71.837 132.695 -99.200 -91.000 TRP 152 1.040 -6.879 56.966 131.772 -99.200 -91.000 TRP6 152 1.020 -7.005 59.223 131.071 -99.200 -91.000 PHE 168 1.000 -12.135 70.711 128.827 -99.200 -91.000 HIS 188 0.900 -7.511 49.756 120.558 -99.200 -91.000 TRP 192 1.040 -10.322 48.981 116.099 -99.200 -91.000 TRP6 192 1.020 -10.918 51.269 116.091 -99.200 -91.000 TYR 194 0.840 -8.969 43.947 108.961 -99.200 -91.000 HIS 199 0.900 -18.564 42.811 114.343 -99.200 -91.000 TRP 204 1.040 -14.081 51.310 123.104 -99.200 -91.000 TRP6 204 1.020 -15.313 53.125 124.002 -99.200 -91.000 PHE 213 1.000 -10.813 53.742 121.542 -99.200 -91.000 HIS 219 0.900 -2.038 48.731 130.814 -99.200 -91.000 PHE 224 1.000 -1.742 42.811 123.852 -99.200 -91.000 HIS 227 0.900 7.484 39.474 120.776 -99.200 -91.000 HIS 230 0.900 -3.902 33.434 122.766 -99.200 -91.000 TYR 253 0.840 10.470 43.398 103.250 -99.200 -91.000 HIS 255 0.900 10.981 47.166 98.446 -99.200 -91.000 PHE 270 1.000 -8.107 35.093 116.583 -99.200 -91.000 PHE 277 1.000 -14.717 41.954 117.474 -99.200 -91.000 HIS 296 0.900 8.220 54.421 114.603 -99.200 -91.000 TYR 299 0.840 -1.359 58.434 110.653 -99.200 -91.000 TYR 305 0.840 -11.722 69.031 103.978 -99.200 -91.000 HIS 322 0.900 -5.451 53.993 102.457 -99.200 -91.000 PHE 323 1.000 -0.902 51.505 108.706 -99.200 -91.000 PHE 324 1.000 -2.227 57.773 102.164 -99.200 -91.000 TRP 325 1.040 2.692 48.358 102.333 -99.200 -91.000 TRP6 325 1.020 3.861 48.562 104.389 -99.200 -91.000 PHE 329 1.000 11.104 60.483 94.530 -99.200 -91.000 TYR 331 0.840 1.128 60.564 100.343 -99.200 -91.000 PHE 340 1.000 -7.838 61.912 103.129 -99.200 -91.000 PHE 341 1.000 -8.075 68.459 99.822 -99.200 -91.000 PHE 343 1.000 -2.656 71.294 105.500 -99.200 -91.000 HIS 345 0.900 -0.484 77.322 103.494 -99.200 -91.000 HIS 357 0.900 4.273 58.696 112.179 -99.200 -91.000 PHE 363 1.000 15.679 49.833 106.379 -99.200 -91.000 TRP 364 1.040 9.303 49.373 102.122 -99.200 -91.000 TRP6 364 1.020 7.211 50.325 101.568 -99.200 -91.000 HIS 368 0.900 22.736 50.496 106.261 -99.200 -91.000 HIS 379 0.900 16.638 52.905 115.111 -99.200 -91.000 TYR 391 0.840 18.428 41.167 127.719 -99.200 -91.000 HIS 394 0.900 12.136 43.303 123.502 -99.200 -91.000 HIS 411 0.900 28.945 49.635 108.162 -99.200 -91.000 TRP 414 1.040 33.502 53.787 109.036 -99.200 -91.000 TRP6 414 1.020 31.209 53.849 108.458 -99.200 -91.000 TYR 421 0.840 33.547 63.209 109.558 -99.200 -91.000 TYR 425 0.840 29.267 64.057 103.667 -99.200 -91.000 TYR 429 0.840 23.347 67.015 100.447 -99.200 -91.000 HIS 431 0.900 18.310 71.013 109.673 -99.200 -91.000 TYR 439 0.840 14.721 81.679 100.750 -99.200 -91.000 TRP 440 1.040 14.301 78.318 97.026 -99.200 -91.000 TRP6 440 1.020 13.978 80.126 95.522 -99.200 -91.000 PHE 448 1.000 -0.475 80.663 96.223 -99.200 -91.000 HIS 468 0.900 1.364 75.219 99.191 -99.200 -91.000 TYR 469 0.840 -0.799 66.757 96.666 -99.200 -91.000 HIS 472 0.900 2.819 70.223 102.767 -99.200 -91.000 TYR 474 0.840 7.590 64.911 95.259 -99.200 -91.000 TRP 475 1.040 9.509 70.855 104.119 -99.200 -91.000 TRP6 475 1.020 7.393 71.306 105.092 -99.200 -91.000 TRP 477 1.040 8.685 60.641 102.695 -99.200 -91.000 TRP6 477 1.020 6.641 59.582 102.118 -99.200 -91.000 TRP 478 1.040 12.290 63.856 102.267 -99.200 -91.000 TRP6 478 1.020 13.034 61.617 102.504 -99.200 -91.000 PHE 486 1.000 22.151 56.076 108.656 -99.200 -91.000 HIS 487 0.900 15.400 55.450 109.201 -99.200 -91.000