============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 3 0.840 8.456 27.612 75.995 -99.200 -91.000 HIS 4 0.900 9.330 35.375 79.649 -99.200 -91.000 TRP 9 1.040 6.321 37.583 62.620 -99.200 -91.000 TRP6 9 1.020 6.868 35.286 62.817 -99.200 -91.000 PHE 14 1.000 1.880 37.087 59.307 -99.200 -91.000 PHE 18 1.000 6.148 34.163 58.140 -99.200 -91.000 HIS 20 0.900 4.506 36.171 49.451 -99.200 -91.000 HIS 28 0.900 6.941 15.999 42.806 -99.200 -91.000 TYR 33 0.840 3.482 26.803 46.281 -99.200 -91.000 TYR 46 0.840 -6.029 43.310 51.946 -99.200 -91.000 HIS 58 0.900 -11.290 34.327 43.797 -99.200 -91.000 TYR 80 0.840 11.321 31.210 65.103 -99.200 -91.000 HIS 83 0.900 9.579 26.857 67.682 -99.200 -91.000 PHE 87 1.000 1.246 28.600 63.233 -99.200 -91.000 HIS 91 0.900 -12.040 30.525 55.024 -99.200 -91.000 TRP 99 1.040 -1.251 18.794 50.984 -99.200 -91.000 TRP6 99 1.020 0.238 17.518 49.652 -99.200 -91.000 TRP 103 1.040 4.588 23.295 55.896 -99.200 -91.000 TRP6 103 1.020 6.527 22.272 54.998 -99.200 -91.000 TRP 110 1.040 11.666 17.331 54.416 -99.200 -91.000 TRP6 110 1.020 11.240 15.317 53.246 -99.200 -91.000 HIS 133 0.900 6.125 13.767 56.837 -99.200 -91.000 HIS 149 0.900 -6.591 6.531 66.260 -99.200 -91.000 TYR 175 0.840 -8.216 20.213 56.863 -99.200 -91.000 PHE 179 1.000 -9.895 26.373 61.335 -99.200 -91.000 TRP 186 1.040 -6.632 31.497 69.315 -99.200 -91.000 TRP6 186 1.020 -8.900 31.554 70.022 -99.200 -91.000 TYR 187 0.840 -4.823 23.621 64.569 -99.200 -91.000 PHE 195 1.000 7.370 18.528 75.496 -99.200 -91.000 TRP 199 1.040 -1.966 21.977 74.177 -99.200 -91.000 TRP6 199 1.020 0.397 22.186 74.191 -99.200 -91.000 PHE 200 1.000 -9.002 23.386 66.598 -99.200 -91.000 PHE 201 1.000 -6.803 25.057 73.711 -99.200 -91.000 TRP 224 1.040 -1.085 26.831 77.279 -99.200 -91.000 TRP6 224 1.020 0.152 27.027 75.283 -99.200 -91.000 PHE 230 1.000 3.713 13.570 74.898 -99.200 -91.000 PHE 231 1.000 3.644 14.036 66.793 -99.200 -91.000 HIS 241 0.900 15.815 11.489 64.819 -99.200 -91.000 PHE 242 1.000 11.511 17.621 64.237 -99.200 -91.000 PHE 253 1.000 -5.133 24.893 44.418 -99.200 -91.000 TRP 257 1.040 -2.457 12.967 51.548 -99.200 -91.000 TRP6 257 1.020 -2.466 14.255 53.525 -99.200 -91.000 PHE 264 1.000 -10.298 15.348 43.186 -99.200 -91.000 TYR 276 0.840 -13.298 20.511 41.433 -99.200 -91.000 PHE 284 1.000 -10.144 25.213 43.253 -99.200 -91.000 TYR 288 0.840 -11.013 33.165 52.578 -99.200 -91.000 TRP 289 1.040 -3.551 29.126 54.589 -99.200 -91.000 TRP6 289 1.020 -3.723 27.826 56.559 -99.200 -91.000 TYR 297 0.840 4.290 33.638 73.095 -99.200 -91.000