============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 38.027 108.316 7.967 -99.200 -91.000 TYR 4 0.840 38.341 105.279 12.373 -99.200 -91.000 TYR 10 0.840 27.684 121.049 9.731 -99.200 -91.000 TYR 17 0.840 32.950 117.560 -2.488 -99.200 -91.000 TYR 32 0.840 10.802 95.910 -1.838 -99.200 -91.000 TYR 44 0.840 25.898 106.479 -5.355 -99.200 -91.000 TYR 47 0.840 32.941 106.652 -12.977 -99.200 -91.000 TYR 49 0.840 27.947 97.092 -8.757 -99.200 -91.000 TYR 55 0.840 31.528 97.645 -4.976 -99.200 -91.000 PHE 58 1.000 24.184 104.917 5.543 -99.200 -91.000 TYR 59 0.840 20.100 98.006 3.014 -99.200 -91.000 HIS 61 0.900 10.757 108.120 3.556 -99.200 -91.000 PHE 71 1.000 20.102 108.268 -3.935 -99.200 -91.000 HIS 83 0.900 31.367 116.503 -7.303 -99.200 -91.000 PHE 99 1.000 8.679 106.442 7.084 -99.200 -91.000 PHE 109 1.000 12.186 99.634 5.969 -99.200 -91.000 TYR 110 0.840 11.305 95.794 13.778 -99.200 -91.000 PHE 113 1.000 17.376 96.613 6.823 -99.200 -91.000 PHE 120 1.000 14.446 93.597 -5.218 -99.200 -91.000 TYR 125 0.840 21.797 96.207 -7.626 -99.200 -91.000 TYR 128 0.840 32.835 93.159 1.809 -99.200 -91.000 HIS 142 0.900 32.280 93.472 5.704 -99.200 -91.000 PHE 145 1.000 17.766 101.362 8.171 -99.200 -91.000 PHE 148 1.000 15.591 115.006 8.497 -99.200 -91.000 TRP 154 1.040 17.314 106.286 17.539 -99.200 -91.000 TRP6 154 1.020 19.439 106.033 18.515 -99.200 -91.000 TYR 155 0.840 10.829 101.301 17.466 -99.200 -91.000 TYR 162 0.840 19.444 89.568 9.363 -99.200 -91.000 TYR 165 0.840 30.467 100.196 10.951 -99.200 -91.000 PHE 166 1.000 22.775 99.727 14.064 -99.200 -91.000 TYR 172 0.840 14.316 102.547 21.018 -99.200 -91.000 TRP 173 1.040 9.292 108.963 19.337 -99.200 -91.000 TRP6 173 1.020 7.181 109.688 18.596 -99.200 -91.000 TYR 174 0.840 10.344 99.459 24.081 -99.200 -91.000 TYR 199 0.840 27.539 97.422 20.339 -99.200 -91.000 PHE 200 1.000 32.100 99.853 15.305 -99.200 -91.000 PHE 202 1.000 29.563 110.332 13.182 -99.200 -91.000 TYR 212 0.840 20.514 119.510 21.779 -99.200 -91.000 HIS 225 0.900 25.443 97.645 27.596 -99.200 -91.000 PHE 226 1.000 25.942 102.359 22.941 -99.200 -91.000 TYR 228 0.840 30.478 110.887 22.780 -99.200 -91.000 PHE 232 1.000 32.399 105.163 15.052 -99.200 -91.000 PHE 237 1.000 26.536 107.010 21.908 -99.200 -91.000 TYR 238 0.840 31.589 112.657 17.780 -99.200 -91.000 PHE 239 1.000 23.638 114.182 19.680 -99.200 -91.000 HIS 247 0.900 13.427 117.951 11.545 -99.200 -91.000 TRP 248 1.040 16.418 122.329 4.085 -99.200 -91.000 TRP6 248 1.020 18.146 123.849 3.538 -99.200 -91.000 TRP 249 1.040 16.133 115.217 3.722 -99.200 -91.000 TRP6 249 1.020 17.746 113.568 4.167 -99.200 -91.000 TYR 251 0.840 21.568 124.015 7.865 -99.200 -91.000 HIS 254 0.900 26.309 120.000 3.499 -99.200 -91.000 TYR 255 0.840 23.447 117.224 10.349 -99.200 -91.000 TYR 257 0.840 31.740 115.835 2.802 -99.200 -91.000 TYR 262 0.840