============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 10 0.840 40.415 3.023 -10.165 -99.200 -91.000 TRP 28 1.040 30.847 26.313 -26.352 -99.200 -91.000 TRP6 28 1.020 31.758 25.918 -28.499 -99.200 -91.000 TRP 29 1.040 33.271 21.210 -28.555 -99.200 -91.000 TRP6 29 1.020 33.598 22.162 -30.693 -99.200 -91.000 PHE 36 1.000 27.798 23.408 -39.785 -99.200 -91.000 PHE 40 1.000 24.102 22.077 -44.543 -99.200 -91.000 HIS 44 0.900 19.024 20.946 -47.749 -99.200 -91.000 PHE 46 1.000 15.561 30.510 -47.394 -99.200 -91.000 PHE 47 1.000 22.309 28.452 -51.042 -99.200 -91.000 TRP 60 1.040 24.401 31.343 -61.797 -99.200 -91.000 TRP6 60 1.020 23.689 32.682 -59.982 -99.200 -91.000 PHE 65 1.000 25.866 26.290 -52.818 -99.200 -91.000 PHE 69 1.000 33.397 31.469 -57.241 -99.200 -91.000 PHE 71 1.000 38.824 24.012 -59.202 -99.200 -91.000 PHE 81 1.000 37.465 17.164 -50.405 -99.200 -91.000 PHE 85 1.000 32.601 21.137 -41.561 -99.200 -91.000 PHE 87 1.000 27.340 10.757 -43.195 -99.200 -91.000 PHE 90 1.000 22.874 13.234 -39.326 -99.200 -91.000 HIS 93 0.900 22.942 17.601 -32.728 -99.200 -91.000 PHE 95 1.000 30.088 10.124 -28.966 -99.200 -91.000 PHE 101 1.000 17.908 9.973 -28.320 -99.200 -91.000 TYR 105 0.840 8.920 -0.421 -18.333 -99.200 -91.000 TYR 108 0.840 9.310 5.026 -24.233 -99.200 -91.000 PHE 111 1.000 10.034 13.265 -21.025 -99.200 -91.000 HIS 114 0.900 6.067 15.166 -15.694 -99.200 -91.000 HIS 120 0.900 5.656 22.898 -20.115 -99.200 -91.000 TRP 126 1.040 14.082 17.076 -24.772 -99.200 -91.000 TRP6 126 1.020 13.944 14.797 -24.146 -99.200 -91.000 TRP 127 1.040 7.805 11.756 -27.015 -99.200 -91.000 TRP6 127 1.020 8.900 10.190 -25.621 -99.200 -91.000 PHE 134 1.000 15.766 5.421 -32.620 -99.200 -91.000 PHE 137 1.000 21.276 7.960 -34.052 -99.200 -91.000 PHE 138 1.000 17.514 3.937 -37.496 -99.200 -91.000 HIS 143 0.900 20.010 14.318 -48.897 -99.200 -91.000 TYR 145 0.840 28.149 6.402 -48.770 -99.200 -91.000 PHE 161 1.000 16.911 8.355 -63.004 -99.200 -91.000 TRP 167 1.040 10.209 3.846 -56.435 -99.200 -91.000 TRP6 167 1.020 7.996 3.926 -55.609 -99.200 -91.000 TRP 169 1.040 8.358 8.979 -54.110 -99.200 -91.000 TRP6 169 1.020 6.457 8.608 -52.754 -99.200 -91.000 TYR 172 0.840 15.351 13.419 -50.872 -99.200 -91.000 PHE 177 1.000 5.704 17.094 -43.236 -99.200 -91.000 HIS 182 0.900 16.273 17.109 -33.808 -99.200 -91.000 TYR 188 0.840 11.230 27.851 -27.724 -99.200 -91.000 TRP 194 1.040 23.313 27.649 -24.753 -99.200 -91.000 TRP6 194 1.020 24.950 27.059 -23.151 -99.200 -91.000 TRP 196 1.040 23.334 32.859 -26.843 -99.200 -91.000 TRP6 196 1.020 22.688 31.115 -28.301 -99.200 -91.000 PHE 197 1.000 18.974 36.187 -29.650 -99.200 -91.000 PHE 219 1.000 9.233 30.897 -46.080 -99.200 -91.000 PHE 228 1.000 7.864 15.191 -51.882 -99.200 -91.000 TYR 231 0.840 14.102 19.133 -56.426 -99.200 -91.000 TYR 245 0.840 15.292 11.134 -68.331 -99.200 -91.000 TYR 247 0.840 25.833 9.233 -63.697 -99.200 -91.000 PHE 248 1.000 19.831 16.122 -70.136 -99.200 -91.000 TYR 250 0.840 29.897 14.963 -64.786 -99.200 -91.000 HIS 254 0.900 33.732 17.505 -70.370 -99.200 -91.000