============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 10 1.000 135.892 14.133 80.765 -99.200 -91.000 TYR 11 0.840 134.998 16.178 71.501 -99.200 -91.000 PHE 19 1.000 130.893 22.449 73.880 -99.200 -91.000 PHE 21 1.000 119.496 24.058 77.086 -99.200 -91.000 PHE 25 1.000 126.544 10.434 68.275 -99.200 -91.000 HIS 26 0.900 126.786 16.900 59.953 -99.200 -91.000 HIS 30 0.900 134.606 13.360 52.015 -99.200 -91.000 PHE 54 1.000 131.311 26.458 70.284 -99.200 -91.000 TRP 58 1.040 136.467 9.532 67.258 -99.200 -91.000 TRP6 58 1.020 135.996 9.580 69.572 -99.200 -91.000 PHE 70 1.000 124.683 28.498 62.096 -99.200 -91.000 PHE 87 1.000 114.414 43.904 67.893 -99.200 -91.000 TRP 100 1.040 117.603 14.448 56.892 -99.200 -91.000 TRP6 100 1.020 117.677 15.425 54.747 -99.200 -91.000 TRP 110 1.040 113.847 31.171 74.748 -99.200 -91.000 TRP6 110 1.020 115.715 29.846 75.308 -99.200 -91.000 HIS 112 0.900 112.331 38.228 72.456 -99.200 -91.000 TRP 113 1.040 108.632 39.377 63.692 -99.200 -91.000 TRP6 113 1.020 109.831 39.736 61.691 -99.200 -91.000 PHE 131 1.000 120.248 31.780 63.243 -99.200 -91.000 TYR 143 0.840 110.519 26.816 58.593 -99.200 -91.000 TYR 155 0.840 98.185 39.129 66.339 -99.200 -91.000 PHE 160 1.000 94.671 39.165 72.660 -99.200 -91.000 TRP 162 1.040 93.639 31.104 63.548 -99.200 -91.000 TRP6 162 1.020 94.235 28.869 63.031 -99.200 -91.000 TYR 166 0.840 102.384 35.958 72.351 -99.200 -91.000 PHE 171 1.000 111.009 24.945 74.780 -99.200 -91.000 TYR 189 0.840 98.285 28.202 66.375 -99.200 -91.000 TYR 190 0.840 97.813 35.151 74.808 -99.200 -91.000 PHE 191 1.000 102.450 32.434 76.203 -99.200 -91.000 PHE 204 1.000 119.946 24.782 53.468 -99.200 -91.000 TYR 207 0.840 117.808 32.920 54.349 -99.200 -91.000 TRP 214 1.040 111.545 32.682 53.666 -99.200 -91.000 TRP6 214 1.020 112.746 33.412 55.562 -99.200 -91.000 HIS 215 0.900 104.256 33.986 51.288 -99.200 -91.000 PHE 223 1.000 95.207 22.075 61.673 -99.200 -91.000 TYR 230 0.840 94.526 20.034 72.819 -99.200 -91.000 PHE 231 1.000 92.022 27.679 76.366 -99.200 -91.000 TYR 234 0.840 103.961 26.136 78.717 -99.200 -91.000 TRP 235 1.040 100.170 19.418 71.172 -99.200 -91.000 TRP6 235 1.020 100.438 19.663 68.842 -99.200 -91.000 TYR 237 0.840 109.131 21.955 78.015 -99.200 -91.000 PHE 244 1.000 104.693 5.300 67.501 -99.200 -91.000 TYR 253 0.840 105.155 14.741 61.677 -99.200 -91.000 TRP 260 1.040 96.310 18.477 76.597 -99.200 -91.000 TRP6 260 1.020 94.910 16.780 77.460 -99.200 -91.000 TRP 262 1.040 92.664 23.596 83.997 -99.200 -91.000 TRP6 262 1.020 91.188 22.707 82.381 -99.200 -91.000 TYR 273 0.840 97.702 15.192 55.151 -99.200 -91.000 TYR 274 0.840 101.010 19.519 61.841 -99.200 -91.000 HIS 278 0.900 96.083 6.071 72.323 -99.200 -91.000 TYR 288 0.840 106.981 20.697 82.627 -99.200 -91.000 PHE 289 1.000 102.811 11.155 80.279 -99.200 -91.000 HIS 291 0.900 112.051 17.795 80.440 -99.200 -91.000 HIS 304 0.900 109.978 3.069 64.793 -99.200 -91.000 TYR 313 0.840 104.971 9.387 89.743 -99.200 -91.000 TYR 329 0.840 104.589 7.471 83.130 -99.200 -91.000 PHE 331 1.000 102.646 4.734 77.447 -99.200 -91.000 HIS 338 0.900 94.114 -4.477 67.734 -99.200 -91.000 TYR 353 0.840 113.907 17.885 96.074 -99.200 -91.000 PHE 356 1.000 114.592 7.050 85.719 -99.200 -91.000 TYR 371 0.840 115.216 -8.891 72.247 -99.200 -91.000 TYR 380 0.840 119.891 19.047 88.269 -99.200 -91.000 PHE 392 1.000 116.810 1.797 82.858 -99.200 -91.000 PHE 411 1.000 131.407 16.654 82.766 -99.200 -91.000 PHE 417 1.000 126.755 12.462 83.273 -99.200 -91.000 PHE 419 1.000 118.349 20.190 80.155 -99.200 -91.000 TYR 432 0.840 130.298 -4.065 69.987 -99.200 -91.000 TYR 440 0.840 122.191 23.231 81.522 -99.200 -91.000 TYR 448 0.840 130.145 8.229 79.697 -99.200 -91.000