============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 21.847 12.338 37.826 -99.200 -91.000 HIS 23 0.900 13.567 10.391 47.238 -99.200 -91.000 HIS 25 0.900 10.248 13.179 43.086 -99.200 -91.000 PHE 38 1.000 13.884 10.277 52.754 -99.200 -91.000 HIS 57 0.900 41.087 17.096 56.136 -99.200 -91.000 PHE 61 1.000 24.139 16.106 56.967 -99.200 -91.000 HIS 73 0.900 4.127 14.126 47.814 -99.200 -91.000 TYR 77 0.840 3.871 12.753 61.020 -99.200 -91.000 HIS 92 0.900 30.080 15.437 61.727 -99.200 -91.000 PHE 96 1.000 15.970 16.965 58.351 -99.200 -91.000 HIS 97 0.900 17.459 26.345 57.439 -99.200 -91.000 PHE 121 1.000 11.325 17.216 59.394 -99.200 -91.000 PHE 129 1.000 10.710 24.154 54.038 -99.200 -91.000 TYR 131 0.840 19.902 17.714 54.286 -99.200 -91.000 HIS 132 0.900 22.450 24.451 58.969 -99.200 -91.000 TRP 141 1.040 35.647 23.794 60.536 -99.200 -91.000 TRP6 141 1.020 36.058 21.958 61.943 -99.200 -91.000 HIS 142 0.900 30.860 20.084 62.141 -99.200 -91.000 HIS 160 0.900 -1.712 23.019 41.803 -99.200 -91.000 TYR 169 0.840 9.041 17.952 39.231 -99.200 -91.000 TYR 173 0.840 19.005 17.407 35.986 -99.200 -91.000 TYR 174 0.840 20.138 19.814 46.401 -99.200 -91.000 PHE 180 1.000 34.014 23.382 49.533 -99.200 -91.000 TYR 181 0.840 34.182 30.864 53.274 -99.200 -91.000 TYR 190 0.840 43.675 27.682 47.129 -99.200 -91.000 TYR 193 0.840 45.390 22.878 57.029 -99.200 -91.000 TYR 200 0.840 37.570 25.755 64.455 -99.200 -91.000 HIS 214 0.900 38.709 26.899 45.825 -99.200 -91.000 PHE 217 1.000 26.448 26.157 40.622 -99.200 -91.000 HIS 242 0.900 21.522 27.374 42.921 -99.200 -91.000 HIS 252 0.900 21.000 34.539 33.568 -99.200 -91.000 HIS 257 0.900 14.112 33.974 29.529 -99.200 -91.000 TYR 260 0.840 5.050 29.240 35.567 -99.200 -91.000 TRP 262 1.040 6.920 28.184 43.661 -99.200 -91.000 TRP6 262 1.020 7.169 26.807 41.766 -99.200 -91.000 PHE 267 1.000 7.341 24.036 46.212 -99.200 -91.000 TRP 278 1.040 16.325 31.573 40.212 -99.200 -91.000 TRP6 278 1.020 16.431 31.366 37.860 -99.200 -91.000 PHE 279 1.000 19.716 37.569 46.920 -99.200 -91.000 PHE 289 1.000 7.521 23.691 35.538 -99.200 -91.000 TYR 290 0.840 13.586 27.801 30.227 -99.200 -91.000 PHE 292 1.000 16.256 23.575 29.415 -99.200 -91.000 TYR 298 0.840 19.724 26.288 27.104 -99.200 -91.000 TYR 300 0.840 21.245 26.838 37.537 -99.200 -91.000 HIS 303 0.900 24.647 37.185 35.322 -99.200 -91.000 PHE 309 1.000 31.105 31.988 33.331 -99.200 -91.000 HIS 316 0.900 29.045 23.926 30.575 -99.200 -91.000 PHE 317 1.000 20.230 22.372 33.155 -99.200 -91.000 TRP 323 1.040 17.901 27.920 16.151 -99.200 -91.000 TRP6 323 1.020 19.009 28.515 18.155 -99.200 -91.000