============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 20 1.000 55.170 101.439 72.579 -99.200 -91.000 PHE 22 1.000 50.144 102.701 76.907 -99.200 -91.000 HIS 27 0.900 44.235 104.479 70.942 -99.200 -91.000 HIS 46 0.900 61.137 111.411 59.447 -99.200 -91.000 TRP 47 1.040 57.414 108.192 65.299 -99.200 -91.000 TRP6 47 1.020 56.435 109.186 67.194 -99.200 -91.000 TRP 63 1.040 57.289 119.896 72.697 -99.200 -91.000 TRP6 63 1.020 59.495 120.717 72.838 -99.200 -91.000 TYR 67 0.840 57.959 123.451 69.510 -99.200 -91.000 TRP 68 1.040 53.724 118.592 68.478 -99.200 -91.000 TRP6 68 1.020 54.051 117.467 66.423 -99.200 -91.000 TYR 72 0.840 45.485 120.151 75.687 -99.200 -91.000 PHE 80 1.000 47.838 117.438 78.933 -99.200 -91.000 TRP 88 1.040 50.993 106.933 78.532 -99.200 -91.000 TRP6 88 1.020 51.910 108.778 77.373 -99.200 -91.000 PHE 93 1.000 54.779 105.057 76.298 -99.200 -91.000 TYR 112 0.840 54.712 112.870 85.179 -99.200 -91.000 TYR 125 0.840 55.002 103.435 65.062 -99.200 -91.000 PHE 130 1.000 56.950 99.336 67.375 -99.200 -91.000 PHE 137 1.000 55.734 99.335 77.210 -99.200 -91.000 PHE 167 1.000 54.092 96.300 56.941 -99.200 -91.000 PHE 185 1.000 57.305 89.135 41.421 -99.200 -91.000 PHE 189 1.000 58.848 85.041 38.796 -99.200 -91.000 TYR 197 0.840 54.904 102.436 50.399 -99.200 -91.000 HIS 205 0.900 52.331 99.132 60.013 -99.200 -91.000 PHE 208 1.000 59.339 106.732 52.214 -99.200 -91.000 PHE 213 1.000 61.964 104.310 48.126 -99.200 -91.000 PHE 221 1.000 59.270 108.251 46.695 -99.200 -91.000 HIS 224 0.900 50.821 114.549 53.614 -99.200 -91.000 HIS 233 0.900 67.774 98.960 45.455 -99.200 -91.000 TRP 239 1.040 66.723 95.318 36.799 -99.200 -91.000 TRP6 239 1.020 65.996 93.188 36.133 -99.200 -91.000 PHE 241 1.000 61.619 92.967 40.234 -99.200 -91.000 PHE 252 1.000 51.818 99.609 38.988 -99.200 -91.000 HIS 257 0.900 54.518 101.992 32.442 -99.200 -91.000 PHE 264 1.000 58.603 104.798 42.804 -99.200 -91.000 PHE 273 1.000 56.487 100.894 36.070 -99.200 -91.000 PHE 277 1.000 45.876 91.582 37.856 -99.200 -91.000 TRP 286 1.040 41.316 94.863 37.708 -99.200 -91.000 TRP6 286 1.020 40.309 96.968 37.991 -99.200 -91.000 TRP 292 1.040 50.020 98.152 25.107 -99.200 -91.000 TRP6 292 1.020 49.726 95.831 24.821 -99.200 -91.000 TRP 297 1.040 53.405 86.167 40.266 -99.200 -91.000 TRP6 297 1.020 52.598 86.334 42.479 -99.200 -91.000 HIS 304 0.900 53.357 79.129 34.209 -99.200 -91.000 HIS 307 0.900 57.191 88.226 30.667 -99.200 -91.000 PHE 313 1.000 58.829 88.867 25.807 -99.200 -91.000 TYR 317 0.840 64.070 76.539 15.643 -99.200 -91.000