============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 22 1.000 -14.353 -1.810 97.978 -99.200 -91.000 TYR 25 0.840 -11.095 -9.654 98.843 -99.200 -91.000 HIS 33 0.900 -14.197 -16.783 111.738 -99.200 -91.000 PHE 46 1.000 8.550 2.192 85.138 -99.200 -91.000 TYR 48 0.840 5.256 13.878 92.424 -99.200 -91.000 HIS 50 0.900 7.499 6.945 97.014 -99.200 -91.000 TRP 53 1.040 -0.151 3.850 89.986 -99.200 -91.000 TRP6 53 1.020 -1.763 4.570 88.425 -99.200 -91.000 PHE 57 1.000 -5.988 -5.280 101.481 -99.200 -91.000 TRP 79 1.040 -10.272 2.272 99.284 -99.200 -91.000 TRP6 79 1.020 -9.576 0.004 99.244 -99.200 -91.000 PHE 82 1.000 -9.879 -3.726 103.148 -99.200 -91.000 TRP 91 1.040 -4.959 -4.385 108.635 -99.200 -91.000 TRP6 91 1.020 -5.128 -3.163 106.618 -99.200 -91.000 HIS 94 0.900 9.241 -9.028 104.620 -99.200 -91.000 PHE 103 1.000 -1.923 -1.056 102.746 -99.200 -91.000 PHE 114 1.000 4.212 -11.317 113.288 -99.200 -91.000 PHE 128 1.000 16.838 -6.986 106.622 -99.200 -91.000 HIS 136 0.900 15.050 -19.162 109.046 -99.200 -91.000 PHE 137 1.000 11.152 -17.745 110.207 -99.200 -91.000 HIS 146 0.900 6.722 -10.287 86.288 -99.200 -91.000 TRP 151 1.040 3.831 -2.978 90.335 -99.200 -91.000 TRP6 151 1.020 2.844 -5.118 90.090 -99.200 -91.000 TYR 153 0.840 1.181 -2.301 80.072 -99.200 -91.000 TRP 160 1.040 3.738 -7.473 85.043 -99.200 -91.000 TRP6 160 1.020 3.617 -5.153 84.620 -99.200 -91.000 TYR 163 0.840 6.236 -9.332 92.484 -99.200 -91.000 TRP 190 1.040 12.604 -7.811 123.763 -99.200 -91.000 TRP6 190 1.020 14.789 -8.457 123.132 -99.200 -91.000 PHE 195 1.000 5.159 -7.124 115.408 -99.200 -91.000 TYR 197 0.840 8.864 3.685 116.631 -99.200 -91.000 HIS 209 0.900 15.108 13.304 101.361 -99.200 -91.000 TRP 213 1.040 16.344 23.379 97.722 -99.200 -91.000 TRP6 213 1.020 18.607 23.980 97.342 -99.200 -91.000 HIS 215 0.900 18.363 14.751 100.083 -99.200 -91.000 HIS 218 0.900 27.769 13.145 90.155 -99.200 -91.000 TRP 236 1.040 14.244 18.768 93.651 -99.200 -91.000 TRP6 236 1.020 12.299 19.113 94.980 -99.200 -91.000 TYR 246 0.840 2.001 17.904 82.096 -99.200 -91.000 HIS 268 0.900 24.888 34.702 81.884 -99.200 -91.000 PHE 273 1.000 17.835 25.824 77.750 -99.200 -91.000 HIS 286 0.900 19.093 4.729 75.596 -99.200 -91.000 PHE 295 1.000 12.055 3.481 83.102 -99.200 -91.000 TYR 298 0.840 5.367 6.581 82.193 -99.200 -91.000 TRP 310 1.040 13.239 21.886 81.508 -99.200 -91.000 TRP6 310 1.020 12.145 21.413 83.552 -99.200 -91.000 TRP 325 1.040 21.945 34.124 94.701 -99.200 -91.000 TRP6 325 1.020 24.113 34.975 94.274 -99.200 -91.000 TRP 336 1.040 30.791 11.169 116.041 -99.200 -91.000 TRP6 336 1.020 30.096 11.122 118.303 -99.200 -91.000 TYR 340 0.840 33.375 18.063 118.369 -99.200 -91.000 TYR 373 0.840 16.702 6.765 118.328 -99.200 -91.000 TRP 379 1.040 27.017 16.304 118.654 -99.200 -91.000 TRP6 379 1.020 29.154 15.989 117.688 -99.200 -91.000 PHE 391 1.000 19.930 12.244 124.579 -99.200 -91.000 TRP 400 1.040 11.775 -3.537 122.493 -99.200 -91.000 TRP6 400 1.020 13.796 -4.391 121.604 -99.200 -91.000