============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 3 1.000 36.607 31.815 49.687 -99.200 -91.000 PHE 6 1.000 28.461 26.130 58.816 -99.200 -91.000 PHE 7 1.000 34.481 25.733 64.354 -99.200 -91.000 PHE 10 1.000 23.982 19.216 63.606 -99.200 -91.000 HIS 29 0.900 46.675 26.776 67.522 -99.200 -91.000 TYR 30 0.840 45.223 22.395 60.351 -99.200 -91.000 PHE 36 1.000 39.759 27.828 55.710 -99.200 -91.000 TYR 42 0.840 23.055 25.757 64.476 -99.200 -91.000 HIS 45 0.900 19.228 27.801 73.295 -99.200 -91.000 PHE 46 1.000 16.154 24.361 75.527 -99.200 -91.000 PHE 61 1.000 38.236 29.058 75.386 -99.200 -91.000 HIS 76 0.900 22.510 35.443 70.549 -99.200 -91.000 HIS 81 0.900 19.580 36.451 75.416 -99.200 -91.000 HIS 82 0.900 16.188 42.272 78.383 -99.200 -91.000 PHE 101 1.000 30.329 39.028 67.839 -99.200 -91.000 PHE 103 1.000 24.017 40.372 67.002 -99.200 -91.000 PHE 105 1.000 20.104 40.335 63.277 -99.200 -91.000 PHE 116 1.000 12.938 26.339 78.260 -99.200 -91.000 PHE 117 1.000 14.681 30.355 76.332 -99.200 -91.000 PHE 125 1.000 8.990 40.520 60.800 -99.200 -91.000 PHE 128 1.000 14.043 39.391 63.497 -99.200 -91.000 HIS 132 0.900 18.141 45.000 63.867 -99.200 -91.000 PHE 139 1.000 25.004 45.977 68.046 -99.200 -91.000 TYR 143 0.840 23.414 56.939 76.110 -99.200 -91.000 HIS 145 0.900 12.758 55.648 77.084 -99.200 -91.000 PHE 150 1.000 6.143 42.475 71.286 -99.200 -91.000 TYR 151 0.840 12.012 42.914 75.534 -99.200 -91.000 PHE 153 1.000 14.605 48.365 78.848 -99.200 -91.000 HIS 161 0.900 28.227 54.105 75.424 -99.200 -91.000 PHE 163 1.000 37.904 49.043 68.766 -99.200 -91.000 PHE 171 1.000 26.585 37.119 59.751 -99.200 -91.000 TRP 182 1.040 12.993 43.828 59.965 -99.200 -91.000 TRP6 182 1.020 15.170 43.095 60.582 -99.200 -91.000 PHE 192 1.000 21.083 34.162 50.300 -99.200 -91.000 TRP 194 1.040 23.689 24.116 57.345 -99.200 -91.000 TRP6 194 1.020 22.854 21.901 57.614 -99.200 -91.000 TYR 204 0.840 14.344 32.594 51.962 -99.200 -91.000 TYR 208 0.840 18.890 42.057 50.629 -99.200 -91.000 HIS 209 0.900 18.621 42.936 42.484 -99.200 -91.000 HIS 215 0.900 10.295 49.162 50.538 -99.200 -91.000 HIS 224 0.900 22.737 39.274 50.384 -99.200 -91.000 TYR 246 0.840 27.346 16.482 61.196 -99.200 -91.000 PHE 250 1.000 19.248 20.418 60.655 -99.200 -91.000 TYR 255 0.840 12.566 18.957 55.632 -99.200 -91.000 PHE 260 1.000 15.532 10.780 56.564 -99.200 -91.000 TYR 276 0.840 39.324 18.948 44.499 -99.200 -91.000 PHE 299 1.000 36.213 22.581 55.743 -99.200 -91.000 TYR 322 0.840 37.029 33.558 44.107 -99.200 -91.000 HIS 323 0.900 41.142 35.365 48.794 -99.200 -91.000