============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 21 1.000 12.004 44.645 76.504 -99.200 -91.000 HIS 23 0.900 5.515 53.871 70.935 -99.200 -91.000 HIS 25 0.900 2.364 49.120 69.387 -99.200 -91.000 PHE 38 1.000 6.841 58.840 68.422 -99.200 -91.000 HIS 57 0.900 35.311 57.006 70.854 -99.200 -91.000 PHE 61 1.000 18.959 59.134 65.197 -99.200 -91.000 HIS 73 0.900 -2.275 53.044 64.510 -99.200 -91.000 TYR 77 0.840 -0.478 65.302 59.423 -99.200 -91.000 HIS 92 0.900 25.365 63.594 65.493 -99.200 -91.000 PHE 96 1.000 11.731 60.325 61.177 -99.200 -91.000 HIS 97 0.900 15.453 54.700 54.374 -99.200 -91.000 PHE 121 1.000 7.631 61.273 59.007 -99.200 -91.000 PHE 129 1.000 7.917 53.111 55.506 -99.200 -91.000 TYR 131 0.840 14.873 56.214 63.748 -99.200 -91.000 HIS 132 0.900 19.934 56.819 56.813 -99.200 -91.000 TRP 141 1.040 32.812 57.481 61.032 -99.200 -91.000 TRP6 141 1.020 32.993 59.526 62.195 -99.200 -91.000 HIS 160 0.900 -6.958 43.235 58.000 -99.200 -91.000 TYR 169 0.840 1.665 43.460 66.850 -99.200 -91.000 TYR 173 0.840 10.335 40.465 72.184 -99.200 -91.000 TYR 174 0.840 14.042 48.303 65.801 -99.200 -91.000 PHE 180 1.000 28.732 48.661 65.958 -99.200 -91.000 TYR 181 0.840 31.661 48.001 58.096 -99.200 -91.000 TYR 190 0.840 38.189 43.567 66.736 -99.200 -91.000 TYR 193 0.840 41.025 54.355 66.811 -99.200 -91.000 TYR 200 0.840 36.110 59.978 58.374 -99.200 -91.000 HIS 214 0.900 33.223 43.499 66.448 -99.200 -91.000 PHE 217 1.000 20.481 39.812 65.254 -99.200 -91.000 HIS 242 0.900 16.655 41.479 61.563 -99.200 -91.000 HIS 252 0.900 16.289 29.682 59.801 -99.200 -91.000 HIS 257 0.900 8.911 26.771 59.806 -99.200 -91.000 TYR 260 0.840 0.210 34.849 58.093 -99.200 -91.000 TRP 262 1.040 3.422 42.248 55.736 -99.200 -91.000 TRP6 262 1.020 2.933 41.287 57.843 -99.200 -91.000 PHE 267 1.000 3.120 46.586 58.130 -99.200 -91.000 TRP 278 1.040 12.338 37.175 57.666 -99.200 -91.000 TRP6 278 1.020 11.969 35.255 59.006 -99.200 -91.000 PHE 279 1.000 18.466 39.838 50.761 -99.200 -91.000 PHE 289 1.000 1.098 37.384 63.333 -99.200 -91.000 TYR 290 0.840 6.817 30.501 64.409 -99.200 -91.000 PHE 292 1.000 8.041 31.741 69.180 -99.200 -91.000 TYR 298 0.840 11.612 28.219 69.111 -99.200 -91.000 TYR 300 0.840 15.224 37.106 64.411 -99.200 -91.000 HIS 303 0.900 20.701 29.754 58.026 -99.200 -91.000 PHE 309 1.000 25.076 30.346 65.345 -99.200 -91.000 HIS 316 0.900 20.605 32.268 72.816 -99.200 -91.000 PHE 317 1.000 12.062 35.376 69.915 -99.200 -91.000 TRP 323 1.040 8.172 17.965 72.191 -99.200 -91.000 TRP6 323 1.020 9.737 19.380 71.112 -99.200 -91.000