============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 1 0.840 40.918 76.883 11.300 -99.200 -91.000 TYR 11 0.840 32.633 46.489 7.553 -99.200 -91.000 TRP 27 1.040 26.615 39.338 15.258 -99.200 -91.000 TRP6 27 1.020 27.440 41.227 14.114 -99.200 -91.000 TYR 31 0.840 30.531 40.142 18.248 -99.200 -91.000 TYR 39 0.840 46.008 47.770 12.166 -99.200 -91.000 HIS 40 0.900 42.119 48.833 8.581 -99.200 -91.000 PHE 42 1.000 36.540 51.938 9.924 -99.200 -91.000 PHE 45 1.000 31.841 52.179 12.871 -99.200 -91.000 PHE 51 1.000 17.784 41.550 12.474 -99.200 -91.000 HIS 53 0.900 21.116 39.734 17.492 -99.200 -91.000 TYR 64 0.840 34.663 53.438 18.065 -99.200 -91.000 TYR 66 0.840 23.660 51.658 19.180 -99.200 -91.000 HIS 80 0.900 18.590 49.041 15.033 -99.200 -91.000 PHE 84 1.000 28.078 50.912 16.323 -99.200 -91.000 TYR 85 0.840 28.791 58.997 19.185 -99.200 -91.000 PHE 90 1.000 33.571 62.651 16.097 -99.200 -91.000 PHE 98 1.000 15.730 61.183 6.367 -99.200 -91.000 TRP 99 1.040 11.198 54.328 8.796 -99.200 -91.000 TRP6 99 1.020 11.025 55.490 10.850 -99.200 -91.000 TRP 111 1.040 8.150 57.424 -3.853 -99.200 -91.000 TRP6 111 1.020 9.672 58.005 -2.143 -99.200 -91.000 TRP 121 1.040 18.769 63.063 11.098 -99.200 -91.000 TRP6 121 1.020 19.129 64.844 12.608 -99.200 -91.000 HIS 123 0.900 24.290 70.111 14.934 -99.200 -91.000 PHE 124 1.000 27.645 62.397 15.311 -99.200 -91.000 PHE 131 1.000 33.674 70.552 10.661 -99.200 -91.000 PHE 133 1.000 30.892 65.700 11.837 -99.200 -91.000 PHE 135 1.000 28.698 59.601 9.395 -99.200 -91.000 PHE 136 1.000 21.683 63.877 6.958 -99.200 -91.000 HIS 139 0.900 20.699 48.024 3.330 -99.200 -91.000 HIS 141 0.900 15.674 44.036 -2.016 -99.200 -91.000 PHE 152 1.000 16.466 64.118 -7.092 -99.200 -91.000 PHE 171 1.000 24.238 55.551 -0.887 -99.200 -91.000 HIS 177 0.900 22.340 50.565 -11.616 -99.200 -91.000 TYR 180 0.840 27.569 57.801 -8.457 -99.200 -91.000 PHE 183 1.000 22.137 60.051 -2.974 -99.200 -91.000 TYR 193 0.840 36.387 55.102 -7.436 -99.200 -91.000 TYR 198 0.840 47.242 56.523 -2.558 -99.200 -91.000 TYR 200 0.840 44.896 49.867 -0.692 -99.200 -91.000 PHE 206 1.000 27.165 41.663 -2.501 -99.200 -91.000 PHE 209 1.000 29.224 36.780 4.607 -99.200 -91.000 PHE 214 1.000 38.010 43.573 -9.820 -99.200 -91.000 HIS 221 0.900 27.993 54.701 -4.046 -99.200 -91.000 PHE 223 1.000 27.165 59.457 -2.923 -99.200 -91.000 PHE 228 1.000 33.312 67.448 5.382 -99.200 -91.000 HIS 229 0.900 42.275 68.205 0.851 -99.200 -91.000 TYR 233 0.840 37.055 54.757 -2.143 -99.200 -91.000 TYR 240 0.840 36.708 35.512 9.710 -99.200 -91.000 TYR 248 0.840 43.704 26.768 9.665 -99.200 -91.000 HIS 256 0.900 27.545 45.175 1.196 -99.200 -91.000 PHE 257 1.000 36.069 43.167 0.155 -99.200 -91.000 PHE 265 1.000 34.982 72.938 6.911 -99.200 -91.000