============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 4 1.000 70.478 92.476 70.821 -99.200 -91.000 HIS 5 0.900 74.867 90.563 70.950 -99.200 -91.000 TYR 18 0.840 68.957 97.120 58.313 -99.200 -91.000 TYR 31 0.840 56.240 82.534 67.685 -99.200 -91.000 TYR 47 0.840 48.647 82.874 81.117 -99.200 -91.000 PHE 50 1.000 42.921 89.968 74.933 -99.200 -91.000 PHE 51 1.000 44.155 90.142 65.961 -99.200 -91.000 TYR 52 0.840 52.180 90.184 70.293 -99.200 -91.000 TYR 56 0.840 56.677 93.383 70.157 -99.200 -91.000 TRP 63 1.040 70.616 96.510 77.342 -99.200 -91.000 TRP6 63 1.020 70.271 94.246 76.764 -99.200 -91.000 TYR 64 0.840 63.978 102.392 76.002 -99.200 -91.000 PHE 70 1.000 63.399 101.884 71.834 -99.200 -91.000 TYR 81 0.840 56.610 83.495 55.985 -99.200 -91.000 TRP 104 1.040 58.457 104.739 77.377 -99.200 -91.000 TRP6 104 1.020 59.053 106.987 76.980 -99.200 -91.000 TYR 115 0.840 47.502 101.682 52.649 -99.200 -91.000 PHE 116 1.000 51.431 101.333 55.778 -99.200 -91.000 TRP 119 1.040 49.978 106.297 56.868 -99.200 -91.000 TRP6 119 1.020 49.134 104.828 58.515 -99.200 -91.000 PHE 129 1.000 46.744 99.968 63.579 -99.200 -91.000 HIS 135 0.900 41.117 97.238 75.218 -99.200 -91.000 PHE 136 1.000 48.431 92.628 72.066 -99.200 -91.000 PHE 137 1.000 51.860 96.067 73.087 -99.200 -91.000 TYR 140 0.840 51.006 92.087 76.448 -99.200 -91.000 TRP 153 1.040 49.652 106.177 71.261 -99.200 -91.000 TRP6 153 1.020 50.776 104.426 70.144 -99.200 -91.000 TYR 170 0.840 74.632 96.321 71.147 -99.200 -91.000 PHE 174 1.000 75.199 93.580 75.090 -99.200 -91.000