============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 3 1.000 29.121 67.410 25.875 -99.200 -91.000 HIS 5 0.900 21.774 63.151 25.134 -99.200 -91.000 PHE 34 1.000 39.161 67.239 41.752 -99.200 -91.000 TRP 59 1.040 25.368 79.004 58.087 -99.200 -91.000 TRP6 59 1.020 23.503 78.706 56.691 -99.200 -91.000 PHE 64 1.000 12.921 92.409 57.981 -99.200 -91.000 HIS 91 0.900 12.615 87.260 56.487 -99.200 -91.000 PHE 92 1.000 8.469 86.646 58.166 -99.200 -91.000 TRP 100 1.040 2.384 83.109 60.279 -99.200 -91.000 TRP6 100 1.020 4.383 84.147 59.551 -99.200 -91.000 TYR 107 0.840 -4.294 73.800 56.554 -99.200 -91.000 HIS 112 0.900 -10.328 64.844 60.998 -99.200 -91.000 PHE 113 1.000 -0.139 65.400 57.181 -99.200 -91.000 TYR 117 0.840 2.470 61.602 54.806 -99.200 -91.000 PHE 124 1.000 14.811 65.367 44.148 -99.200 -91.000 PHE 125 1.000 15.206 63.799 49.513 -99.200 -91.000 TYR 136 0.840 9.543 66.870 54.241 -99.200 -91.000 TYR 139 0.840 2.424 71.057 48.480 -99.200 -91.000 TRP 140 1.040 -2.298 74.809 48.153 -99.200 -91.000 TRP6 140 1.020 -1.266 76.335 46.673 -99.200 -91.000 PHE 159 1.000 20.605 91.513 51.112 -99.200 -91.000 TRP 164 1.040 21.928 85.164 42.164 -99.200 -91.000 TRP6 164 1.020 22.646 83.306 40.893 -99.200 -91.000 HIS 168 0.900 26.682 87.638 30.436 -99.200 -91.000 TRP 173 1.040 20.840 86.613 31.370 -99.200 -91.000 TRP6 173 1.020 19.828 85.094 29.853 -99.200 -91.000 PHE 174 1.000 17.561 87.400 38.442 -99.200 -91.000 TYR 182 0.840 8.951 76.233 43.654 -99.200 -91.000 HIS 201 0.900 20.214 67.425 49.396 -99.200 -91.000 TRP 210 1.040 28.684 66.490 34.745 -99.200 -91.000 TRP6 210 1.020 27.622 66.081 36.810 -99.200 -91.000 TYR 215 0.840 22.165 73.444 34.878 -99.200 -91.000 PHE 219 1.000 27.339 75.020 36.338 -99.200 -91.000 PHE 223 1.000 30.728 71.332 32.387 -99.200 -91.000 TYR 230 0.840 31.010 78.800 38.076 -99.200 -91.000 TRP 233 1.040 27.714 84.923 44.016 -99.200 -91.000 TRP6 233 1.020 25.756 84.560 45.283 -99.200 -91.000 HIS 237 0.900 23.900 81.671 28.628 -99.200 -91.000 TYR 244 0.840 17.558 65.669 31.403 -99.200 -91.000 PHE 255 1.000 17.943 81.506 38.395 -99.200 -91.000 PHE 258 1.000 20.856 83.681 47.903 -99.200 -91.000 TRP 261 1.040 14.881 75.671 56.097 -99.200 -91.000 TRP6 261 1.020 15.647 76.408 58.215 -99.200 -91.000 HIS 275 0.900 25.292 70.386 60.078 -99.200 -91.000 TYR 285 0.840 36.008 68.301 44.944 -99.200 -91.000 TRP 315 1.040 31.911 58.759 44.422 -99.200 -91.000 TRP6 315 1.020 33.697 57.856 43.159 -99.200 -91.000 HIS 316 0.900 31.273 64.641 45.464 -99.200 -91.000 TRP 336 1.040 16.971 83.612 53.320 -99.200 -91.000 TRP6 336 1.020 15.100 83.344 51.911 -99.200 -91.000 TRP 337 1.040 20.467 75.978 50.265 -99.200 -91.000 TRP6 337 1.020 18.698 75.708 51.807 -99.200 -91.000 HIS 338 0.900 24.698 79.912 44.134 -99.200 -91.000 HIS 343 0.900 20.701 71.694 50.315 -99.200 -91.000 TRP 354 1.040 7.354 71.496 69.017 -99.200 -91.000 TRP6 354 1.020 5.711 70.228 67.860 -99.200 -91.000 TYR 359 0.840 11.462 72.684 53.189 -99.200 -91.000 TYR 372 0.840 5.677 75.868 39.288 -99.200 -91.000 PHE 389 1.000 7.193 70.535 45.512 -99.200 -91.000 TYR 394 0.840 -2.113 63.668 51.669 -99.200 -91.000 TRP 398 1.040 -6.870 68.650 54.304 -99.200 -91.000 TRP6 398 1.020 -4.720 68.949 55.244 -99.200 -91.000 PHE 402 1.000 -3.603 83.218 50.970 -99.200 -91.000 HIS 410 0.900 3.856 93.015 49.093 -99.200 -91.000