============================================================================= 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. HIS 6 0.900 74.762 35.395 11.543 -99.200 -91.000 HIS 32 0.900 60.726 50.211 32.757 -99.200 -91.000 TRP 36 1.040 54.525 52.506 33.102 -99.200 -91.000 TRP6 36 1.020 55.183 50.410 33.982 -99.200 -91.000 TYR 37 0.840 59.981 54.899 31.679 -99.200 -91.000 PHE 40 1.000 63.891 57.076 26.365 -99.200 -91.000 TYR 43 0.840 65.224 53.605 10.726 -99.200 -91.000 TRP 48 1.040 73.033 56.142 19.441 -99.200 -91.000 TRP6 48 1.020 74.800 57.318 18.368 -99.200 -91.000 TRP 53 1.040 74.570 51.707 22.755 -99.200 -91.000 TRP6 53 1.020 73.670 50.963 24.808 -99.200 -91.000 PHE 58 1.000 64.615 47.750 21.161 -99.200 -91.000 TYR 63 0.840 55.785 45.879 32.463 -99.200 -91.000 TYR 69 0.840 47.122 43.423 23.864 -99.200 -91.000 TYR 92 0.840 68.149 37.505 13.687 -99.200 -91.000 TRP 97 1.040 51.199 37.695 26.910 -99.200 -91.000 TRP6 97 1.020 49.507 38.950 25.859 -99.200 -91.000 HIS 98 0.900 58.128 42.465 30.685 -99.200 -91.000 TYR 108 0.840 45.125 39.544 31.978 -99.200 -91.000 PHE 115 1.000 50.815 40.668 21.088 -99.200 -91.000 PHE 116 1.000 52.796 35.991 21.579 -99.200 -91.000 TYR 123 0.840 54.948 42.450 12.043 -99.200 -91.000 TYR 126 0.840 58.764 40.743 7.054 -99.200 -91.000 TYR 131 0.840 56.399 34.712 16.761 -99.200 -91.000 TRP 144 1.040 58.023 23.028 32.395 -99.200 -91.000 TRP6 144 1.020 58.240 24.789 30.850 -99.200 -91.000 TYR 151 0.840 50.742 31.178 28.112 -99.200 -91.000 TRP 175 1.040 59.422 37.204 39.759 -99.200 -91.000 TRP6 175 1.020 59.425 36.387 41.951 -99.200 -91.000 HIS 180 0.900 67.259 20.661 38.072 -99.200 -91.000 HIS 181 0.900 61.042 21.938 39.080 -99.200 -91.000 TYR 194 0.840 62.582 25.023 27.484 -99.200 -91.000 PHE 196 1.000 69.120 32.170 34.612 -99.200 -91.000 HIS 197 0.900 63.789 36.895 32.105 -99.200 -91.000 PHE 198 1.000 72.470 37.815 34.345 -99.200 -91.000 TYR 199 0.840 66.580 40.566 37.111 -99.200 -91.000 HIS 203 0.900 76.518 37.419 46.950 -99.200 -91.000 TYR 213 0.840 69.708 19.336 35.577 -99.200 -91.000 PHE 222 1.000 67.465 35.213 23.217 -99.200 -91.000 TRP 226 1.040 71.768 40.728 30.677 -99.200 -91.000 TRP6 226 1.020 73.406 42.163 31.594 -99.200 -91.000 PHE 238 1.000 74.573 45.053 43.388 -99.200 -91.000 TRP 245 1.040 75.097 36.286 36.276 -99.200 -91.000 TRP6 245 1.020 74.115 34.259 35.669 -99.200 -91.000 PHE 248 1.000 76.968 30.468 32.777 -99.200 -91.000 TRP 256 1.040 74.209 39.016 26.503 -99.200 -91.000 TRP6 256 1.020 74.325 41.369 26.406 -99.200 -91.000 TRP 259 1.040 64.326 45.907 33.036 -99.200 -91.000 TRP6 259 1.020 62.425 45.591 31.706 -99.200 -91.000 HIS 263 0.900 63.557 59.343 30.796 -99.200 -91.000 TRP 281 1.040 70.900 58.219 23.804 -99.200 -91.000 TRP6 281 1.020 70.456 55.969 23.311 -99.200 -91.000 PHE 292 1.000 79.339 45.669 32.514 -99.200 -91.000