============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 10 1.000 -18.929 11.958 68.248 -99.200 -91.000 PHE 13 1.000 -4.231 16.311 73.724 -99.200 -91.000 HIS 14 0.900 -3.881 9.608 77.275 -99.200 -91.000 TYR 20 0.840 4.634 6.253 73.307 -99.200 -91.000 PHE 26 1.000 12.468 11.145 73.448 -99.200 -91.000 TYR 29 0.840 -0.003 15.687 70.472 -99.200 -91.000 TYR 33 0.840 -12.267 15.390 63.593 -99.200 -91.000 TRP 46 1.040 -20.112 5.210 64.500 -99.200 -91.000 TRP6 46 1.020 -19.765 6.926 66.105 -99.200 -91.000 TRP 52 1.040 -1.924 20.809 65.103 -99.200 -91.000 TRP6 52 1.020 -2.527 22.968 64.351 -99.200 -91.000 HIS 57 0.900 -13.947 20.331 65.053 -99.200 -91.000 PHE 60 1.000 -14.009 15.594 58.749 -99.200 -91.000 PHE 67 1.000 -19.223 17.571 48.326 -99.200 -91.000 TRP 86 1.040 -12.652 20.609 48.126 -99.200 -91.000 TRP6 86 1.020 -14.923 20.151 48.646 -99.200 -91.000 HIS 87 0.900 -8.541 17.423 55.180 -99.200 -91.000 TRP 114 1.040 -15.111 -4.119 50.896 -99.200 -91.000 TRP6 114 1.020 -13.493 -3.868 52.650 -99.200 -91.000 TYR 118 0.840 -9.363 -14.703 49.049 -99.200 -91.000 TYR 125 0.840 4.219 -5.216 62.391 -99.200 -91.000 PHE 128 1.000 7.256 -3.617 71.694 -99.200 -91.000 TYR 131 0.840 15.371 5.395 69.476 -99.200 -91.000 TRP 137 1.040 18.296 4.343 75.138 -99.200 -91.000 TRP6 137 1.020 17.840 2.974 73.262 -99.200 -91.000 PHE 153 1.000 1.305 -8.869 70.475 -99.200 -91.000 PHE 165 1.000 26.094 -0.236 63.112 -99.200 -91.000 HIS 171 0.900 16.503 -1.070 71.386 -99.200 -91.000 HIS 177 0.900 22.327 -13.355 74.678 -99.200 -91.000 TYR 193 0.840 20.260 4.040 59.587 -99.200 -91.000 PHE 199 1.000 26.462 -3.421 52.745 -99.200 -91.000 TRP 201 1.040 21.602 -1.136 61.119 -99.200 -91.000 TRP6 201 1.020 21.129 -1.871 63.315 -99.200 -91.000 TYR 204 0.840 26.342 -6.145 64.371 -99.200 -91.000 PHE 205 1.000 19.980 -6.060 58.553 -99.200 -91.000 TRP 208 1.040 21.108 -10.619 64.849 -99.200 -91.000 TRP6 208 1.020 21.009 -8.244 64.693 -99.200 -91.000 TRP 213 1.040 9.298 -5.029 57.497 -99.200 -91.000 TRP6 213 1.020 7.454 -6.485 57.835 -99.200 -91.000 PHE 220 1.000 9.913 5.012 50.468 -99.200 -91.000 TYR 226 0.840 13.707 2.733 50.077 -99.200 -91.000 TYR 249 0.840 2.279 2.159 48.059 -99.200 -91.000 HIS 267 0.900 -0.377 8.135 56.963 -99.200 -91.000 PHE 274 1.000 -5.296 -0.351 53.552 -99.200 -91.000 TYR 283 0.840 -4.182 -7.767 40.391 -99.200 -91.000 PHE 284 1.000 3.826 -3.526 39.836 -99.200 -91.000 HIS 291 0.900 3.324 2.203 59.116 -99.200 -91.000 TYR 293 0.840 2.321 6.151 66.210 -99.200 -91.000 TYR 301 0.840 -13.910 0.378 57.947 -99.200 -91.000 PHE 304 1.000 -14.122 -5.646 59.207 -99.200 -91.000 TRP 312 1.040 2.690 -14.003 51.495 -99.200 -91.000 TRP6 312 1.020 4.855 -14.926 51.053 -99.200 -91.000 HIS 319 0.900 -1.924 -19.072 53.770 -99.200 -91.000 TRP 325 1.040 -2.800 -4.608 68.370 -99.200 -91.000 TRP6 325 1.020 -4.888 -4.863 67.232 -99.200 -91.000 PHE 332 1.000 -7.529 8.676 71.698 -99.200 -91.000 HIS 346 0.900 -9.992 -15.956 66.411 -99.200 -91.000 TYR 365 0.840 -9.305 9.029 77.039 -99.200 -91.000 TRP 367 1.040 -8.473 19.294 71.037 -99.200 -91.000 TRP6 367 1.020 -9.068 20.663 69.201 -99.200 -91.000 TYR 372 0.840 2.265 18.746 74.555 -99.200 -91.000