============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 3 0.840 40.718 41.606 82.989 -99.200 -91.000 PHE 11 1.000 33.515 35.926 75.346 -99.200 -91.000 PHE 13 1.000 36.395 30.348 70.823 -99.200 -91.000 TRP 16 1.040 35.881 28.052 60.567 -99.200 -91.000 TRP6 16 1.020 33.604 28.232 61.175 -99.200 -91.000 TRP 20 1.040 43.957 26.560 59.221 -99.200 -91.000 TRP6 20 1.020 45.900 27.852 59.637 -99.200 -91.000 PHE 26 1.000 52.647 31.311 49.147 -99.200 -91.000 HIS 49 0.900 26.090 30.292 74.943 -99.200 -91.000 PHE 53 1.000 26.795 22.488 61.984 -99.200 -91.000 HIS 54 0.900 32.399 26.549 57.325 -99.200 -91.000 PHE 61 1.000 31.568 16.589 48.854 -99.200 -91.000 HIS 71 0.900 31.405 11.615 61.046 -99.200 -91.000 PHE 75 1.000 28.575 19.286 66.985 -99.200 -91.000 PHE 94 1.000 34.474 27.768 52.421 -99.200 -91.000 HIS 96 0.900 34.046 18.791 45.315 -99.200 -91.000 PHE 99 1.000 30.149 24.001 45.907 -99.200 -91.000 PHE 104 1.000 23.647 30.059 47.664 -99.200 -91.000 TYR 114 0.840 26.398 19.635 45.057 -99.200 -91.000 TYR 134 0.840 22.695 27.611 56.982 -99.200 -91.000 TRP 137 1.040 33.133 34.256 52.921 -99.200 -91.000 TRP6 137 1.020 34.816 32.649 52.540 -99.200 -91.000 PHE 162 1.000 21.939 34.697 50.118 -99.200 -91.000 TYR 168 0.840 13.811 23.999 53.043 -99.200 -91.000 TYR 174 0.840 13.117 24.412 59.134 -99.200 -91.000 PHE 178 1.000 18.492 31.863 55.171 -99.200 -91.000 HIS 198 0.900 29.922 47.244 48.185 -99.200 -91.000 PHE 202 1.000 21.888 40.084 47.388 -99.200 -91.000 TYR 212 0.840 17.010 36.756 53.112 -99.200 -91.000 HIS 220 0.900 35.946 38.172 55.994 -99.200 -91.000 PHE 228 1.000 33.978 44.545 62.258 -99.200 -91.000 HIS 230 0.900 33.541 55.312 61.614 -99.200 -91.000 TRP 237 1.040 20.896 54.624 61.374 -99.200 -91.000 TRP6 237 1.020 20.443 54.805 59.079 -99.200 -91.000 PHE 242 1.000 19.092 39.599 60.987 -99.200 -91.000 HIS 243 0.900 27.313 34.683 64.169 -99.200 -91.000 TYR 254 0.840 48.362 36.878 55.255 -99.200 -91.000 PHE 260 1.000 37.920 41.211 69.655 -99.200 -91.000 PHE 269 1.000 38.278 51.584 74.258 -99.200 -91.000 TRP 270 1.040 37.744 53.632 69.592 -99.200 -91.000 TRP6 270 1.020 36.716 54.997 71.231 -99.200 -91.000 TYR 280 0.840 25.826 41.045 68.720 -99.200 -91.000 HIS 285 0.900 31.603 32.314 65.072 -99.200 -91.000 PHE 286 1.000 36.047 35.414 70.382 -99.200 -91.000 PHE 288 1.000 41.136 31.703 67.203 -99.200 -91.000 PHE 296 1.000 46.222 19.538 68.256 -99.200 -91.000 TRP 300 1.040 43.354 23.225 73.153 -99.200 -91.000 TRP6 300 1.020 41.377 23.328 71.853 -99.200 -91.000 TYR 310 0.840 33.521 41.138 73.754 -99.200 -91.000 PHE 320 1.000 35.834 56.818 76.531 -99.200 -91.000 PHE 357 1.000 22.562 81.321 53.765 -99.200 -91.000 PHE 360 1.000 26.323 79.224 61.661 -99.200 -91.000 PHE 372 1.000 35.708 65.855 67.591 -99.200 -91.000 HIS 382 0.900 38.778 55.467 81.591 -99.200 -91.000