============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 5 1.040 12.023 71.979 43.704 -99.200 -91.000 TRP6 5 1.020 14.266 71.394 43.217 -99.200 -91.000 HIS 6 0.900 15.790 76.075 49.707 -99.200 -91.000 PHE 14 1.000 1.946 77.556 33.113 -99.200 -91.000 TYR 25 0.840 -0.311 88.781 22.084 -99.200 -91.000 PHE 45 1.000 4.963 78.476 28.518 -99.200 -91.000 PHE 49 1.000 6.372 73.398 32.604 -99.200 -91.000 TYR 62 0.840 11.340 77.050 28.021 -99.200 -91.000 PHE 80 1.000 15.581 95.616 24.290 -99.200 -91.000 TRP 81 1.040 10.448 96.100 31.144 -99.200 -91.000 TRP6 81 1.020 10.467 95.277 33.366 -99.200 -91.000 HIS 89 0.900 5.414 96.196 31.474 -99.200 -91.000 TYR 91 0.840 7.977 105.291 26.521 -99.200 -91.000 TYR 107 0.840 -1.571 89.155 27.243 -99.200 -91.000 TRP 114 1.040 7.111 77.533 33.503 -99.200 -91.000 TRP6 114 1.020 6.880 79.849 33.058 -99.200 -91.000 TRP 126 1.040 2.003 70.595 46.351 -99.200 -91.000 TRP6 126 1.020 0.176 71.400 47.622 -99.200 -91.000 TRP 131 1.040 18.934 82.807 38.485 -99.200 -91.000 TRP6 131 1.020 20.531 84.266 39.443 -99.200 -91.000 TYR 139 0.840 12.729 72.866 32.189 -99.200 -91.000 PHE 143 1.000 8.954 81.922 28.688 -99.200 -91.000 TRP 144 1.040 10.216 85.056 32.449 -99.200 -91.000 TRP6 144 1.020 8.873 86.376 31.000 -99.200 -91.000 PHE 151 1.000 11.793 92.391 23.428 -99.200 -91.000 PHE 171 1.000 24.130 98.021 31.998 -99.200 -91.000 PHE 177 1.000 19.151 96.937 28.918 -99.200 -91.000 TRP 194 1.040 13.895 107.593 26.645 -99.200 -91.000 TRP6 194 1.020 13.619 109.905 26.266 -99.200 -91.000 HIS 197 0.900 13.464 112.460 39.013 -99.200 -91.000 PHE 226 1.000 23.693 104.790 25.767 -99.200 -91.000 PHE 237 1.000 9.871 107.729 29.802 -99.200 -91.000