============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 -8.124 35.693 8.079 -99.200 -91.000 TRP 10 1.040 8.303 23.332 2.877 -99.200 -91.000 TRP6 10 1.020 6.563 21.926 3.637 -99.200 -91.000 HIS 12 0.900 10.717 28.111 3.597 -99.200 -91.000 TYR 23 0.840 20.525 22.156 1.563 -99.200 -91.000 HIS 31 0.900 18.055 26.534 14.124 -99.200 -91.000 TYR 32 0.840 10.759 26.502 17.463 -99.200 -91.000 TRP 41 1.040 15.186 28.532 23.299 -99.200 -91.000 TRP6 41 1.020 15.049 27.104 21.414 -99.200 -91.000 TRP 52 1.040 23.885 29.633 26.320 -99.200 -91.000 TRP6 52 1.020 25.578 29.325 27.933 -99.200 -91.000 TYR 53 0.840 19.840 29.011 22.380 -99.200 -91.000 TYR 56 0.840 27.275 33.160 26.084 -99.200 -91.000 HIS 64 0.900 23.754 37.786 5.850 -99.200 -91.000 TRP 67 1.040 23.213 35.107 10.726 -99.200 -91.000 TRP6 67 1.020 25.418 35.013 9.863 -99.200 -91.000 PHE 70 1.000 25.777 27.893 4.983 -99.200 -91.000 TYR 78 0.840 19.501 10.500 9.005 -99.200 -91.000 TYR 81 0.840 26.850 12.147 7.334 -99.200 -91.000 TYR 91 0.840 38.348 3.034 0.650 -99.200 -91.000 PHE 96 1.000 39.837 0.380 9.944 -99.200 -91.000 PHE 99 1.000 45.962 -2.203 3.938 -99.200 -91.000 HIS 104 0.900 49.598 -2.044 8.011 -99.200 -91.000 TRP 112 1.040 53.848 3.083 12.763 -99.200 -91.000 TRP6 112 1.020 54.235 5.383 12.497 -99.200 -91.000 HIS 114 0.900 57.177 1.154 22.030 -99.200 -91.000 TYR 120 0.840 45.950 6.323 15.055 -99.200 -91.000 TYR 125 0.840 41.289 10.934 26.009 -99.200 -91.000 PHE 127 1.000 40.740 12.594 15.371 -99.200 -91.000 HIS 128 0.900 33.683 13.030 23.084 -99.200 -91.000 TYR 136 0.840 28.086 26.421 22.477 -99.200 -91.000 TRP 160 1.040 37.214 12.237 11.061 -99.200 -91.000 TRP6 160 1.020 37.942 14.487 11.158 -99.200 -91.000 HIS 163 0.900 37.446 6.165 10.634 -99.200 -91.000 TYR 166 0.840 38.339 -2.165 14.071 -99.200 -91.000 HIS 169 0.900 40.767 -4.518 20.811 -99.200 -91.000 TYR 175 0.840 53.414 -4.062 17.036 -99.200 -91.000 HIS 183 0.900 50.020 3.287 30.070 -99.200 -91.000 TRP 188 1.040 43.223 15.153 26.438 -99.200 -91.000 TRP6 188 1.020 43.463 16.332 24.389 -99.200 -91.000 TRP 194 1.040 49.196 13.773 23.055 -99.200 -91.000 TRP6 194 1.020 47.847 13.804 21.103 -99.200 -91.000 PHE 208 1.000 30.446 28.467 27.239 -99.200 -91.000 TRP 210 1.040 26.284 32.802 15.848 -99.200 -91.000 TRP6 210 1.020 26.978 31.908 13.777 -99.200 -91.000 PHE 214 1.000 31.934 29.315 10.965 -99.200 -91.000 PHE 230 1.000 43.008 14.226 10.275 -99.200 -91.000 TRP 238 1.040 55.793 6.318 1.559 -99.200 -91.000 TRP6 238 1.020 57.919 7.038 0.844 -99.200 -91.000 HIS 259 0.900 34.084 18.064 8.772 -99.200 -91.000 TRP 262 1.040 30.329 22.980 7.195 -99.200 -91.000 TRP6 262 1.020 29.799 24.671 8.758 -99.200 -91.000 HIS 269 0.900 24.518 34.123 3.688 -99.200 -91.000 HIS 277 0.900 38.265 41.273 6.084 -99.200 -91.000 TRP 283 1.040 35.748 36.476 17.552 -99.200 -91.000 TRP6 283 1.020 33.550 36.396 16.685 -99.200 -91.000 TRP 287 1.040 39.805 31.894 19.380 -99.200 -91.000 TRP6 287 1.020 39.830 30.422 21.231 -99.200 -91.000 TYR 298 0.840 50.556 15.482 16.803 -99.200 -91.000