============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 2 1.000 32.001 90.722 54.284 -99.200 -91.000 PHE 14 1.000 49.658 88.606 43.386 -99.200 -91.000 PHE 19 1.000 47.647 83.713 45.885 -99.200 -91.000 TRP 23 1.040 51.005 80.720 49.112 -99.200 -91.000 TRP6 23 1.020 52.141 82.698 49.737 -99.200 -91.000 TYR 24 0.840 51.137 76.140 56.476 -99.200 -91.000 PHE 33 1.000 30.105 75.206 61.592 -99.200 -91.000 PHE 36 1.000 41.033 78.025 66.247 -99.200 -91.000 HIS 41 0.900 43.287 76.472 51.342 -99.200 -91.000 PHE 43 1.000 46.198 79.155 46.648 -99.200 -91.000 HIS 44 0.900 47.683 73.640 39.548 -99.200 -91.000 TRP 57 1.040 29.040 69.366 45.777 -99.200 -91.000 TRP6 57 1.020 28.232 67.157 46.085 -99.200 -91.000 PHE 66 1.000 29.415 61.807 54.398 -99.200 -91.000 PHE 67 1.000 25.252 60.275 48.607 -99.200 -91.000 PHE 75 1.000 39.782 82.786 42.991 -99.200 -91.000 TYR 86 0.840 37.594 89.880 37.631 -99.200 -91.000 HIS 88 0.900 32.969 86.579 38.095 -99.200 -91.000 TYR 92 0.840 29.395 70.207 38.740 -99.200 -91.000 HIS 94 0.900 24.725 76.541 38.174 -99.200 -91.000 TYR 95 0.840 31.793 78.769 43.591 -99.200 -91.000 TRP 99 1.040 40.128 85.115 46.316 -99.200 -91.000 TRP6 99 1.020 41.999 83.650 46.325 -99.200 -91.000 TYR 100 0.840 37.698 92.816 44.909 -99.200 -91.000 TYR 113 0.840 52.127 90.626 53.708 -99.200 -91.000 PHE 115 1.000 44.731 91.622 54.804 -99.200 -91.000 TYR 117 0.840 37.003 93.192 50.805 -99.200 -91.000 TYR 118 0.840 36.581 85.563 51.642 -99.200 -91.000 TRP 125 1.040 23.439 86.318 52.127 -99.200 -91.000 TRP6 125 1.020 25.441 86.057 53.382 -99.200 -91.000 TYR 128 0.840 27.667 83.061 50.191 -99.200 -91.000 TYR 134 0.840 45.375 82.637 50.887 -99.200 -91.000 PHE 159 1.000 45.894 91.420 61.414 -99.200 -91.000 PHE 162 1.000 41.354 90.920 59.508 -99.200 -91.000