============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 3 1.000 20.858 20.063 91.307 -99.200 -91.000 PHE 9 1.000 28.963 13.898 91.489 -99.200 -91.000 TYR 11 0.840 27.410 19.954 91.145 -99.200 -91.000 HIS 15 0.900 19.689 24.681 86.915 -99.200 -91.000 PHE 16 1.000 19.695 21.973 82.815 -99.200 -91.000 PHE 21 1.000 38.445 16.609 94.230 -99.200 -91.000 PHE 38 1.000 56.027 44.721 76.408 -99.200 -91.000 TYR 48 0.840 48.319 49.310 84.278 -99.200 -91.000 PHE 53 1.000 50.366 38.767 93.614 -99.200 -91.000 PHE 64 1.000 48.758 31.730 68.510 -99.200 -91.000 PHE 67 1.000 46.435 25.889 75.347 -99.200 -91.000 TRP 72 1.040 39.454 21.327 78.871 -99.200 -91.000 TRP6 72 1.020 37.811 22.997 78.825 -99.200 -91.000 HIS 74 0.900 34.157 14.755 75.865 -99.200 -91.000 TYR 78 0.840 41.196 27.018 74.802 -99.200 -91.000 PHE 89 1.000 50.467 35.877 97.793 -99.200 -91.000 HIS 90 0.900 57.335 39.434 99.126 -99.200 -91.000 TYR 100 0.840 48.378 39.833 89.032 -99.200 -91.000 TRP 105 1.040 41.837 40.085 75.013 -99.200 -91.000 TRP6 105 1.020 43.754 41.335 75.591 -99.200 -91.000 TYR 125 0.840 35.345 35.839 71.543 -99.200 -91.000 HIS 132 0.900 46.858 34.361 58.711 -99.200 -91.000 HIS 137 0.900 59.461 36.720 57.401 -99.200 -91.000 PHE 138 1.000 56.603 30.583 61.947 -99.200 -91.000 TYR 144 0.840 34.868 43.044 71.657 -99.200 -91.000 PHE 149 1.000 42.562 43.256 71.252 -99.200 -91.000 PHE 153 1.000 59.635 33.350 66.189 -99.200 -91.000 PHE 171 1.000 58.685 27.287 77.078 -99.200 -91.000 TRP 178 1.040 41.944 39.677 93.168 -99.200 -91.000 TRP6 178 1.020 42.456 41.973 92.952 -99.200 -91.000 TYR 180 0.840 36.299 42.095 93.108 -99.200 -91.000 PHE 194 1.000 45.812 38.557 95.537 -99.200 -91.000 TYR 197 0.840 45.549 25.411 86.592 -99.200 -91.000 TRP 214 1.040 50.145 46.184 73.199 -99.200 -91.000 TRP6 214 1.020 48.775 44.347 73.783 -99.200 -91.000 TYR 225 0.840 36.907 52.088 77.234 -99.200 -91.000 TYR 226 0.840 38.328 48.847 81.265 -99.200 -91.000