============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 12 1.000 -15.547 35.375 36.761 -99.200 -91.000 HIS 58 0.900 -1.991 43.827 6.044 -99.200 -91.000 TYR 65 0.840 1.544 33.870 7.749 -99.200 -91.000 TYR 80 0.840 3.329 32.598 -5.474 -99.200 -91.000 PHE 91 1.000 -7.665 29.662 14.688 -99.200 -91.000 PHE 99 1.000 -7.551 37.376 20.836 -99.200 -91.000 TRP 112 1.040 -4.019 40.784 17.497 -99.200 -91.000 TRP6 112 1.020 -4.952 38.760 16.711 -99.200 -91.000 HIS 114 0.900 0.740 36.765 26.152 -99.200 -91.000 PHE 131 1.000 3.230 18.442 17.303 -99.200 -91.000 TYR 138 0.840 -0.776 30.856 14.272 -99.200 -91.000 HIS 144 0.900 -1.651 31.978 25.460 -99.200 -91.000 PHE 150 1.000 -16.479 35.017 29.989 -99.200 -91.000 PHE 153 1.000 -12.732 42.402 24.615 -99.200 -91.000 PHE 154 1.000 -18.068 38.872 26.413 -99.200 -91.000 PHE 159 1.000 -8.808 40.939 33.421 -99.200 -91.000 PHE 173 1.000 -3.271 40.819 34.689 -99.200 -91.000 PHE 181 1.000 -12.217 37.344 39.450 -99.200 -91.000 HIS 185 0.900 -5.390 33.139 32.518 -99.200 -91.000 PHE 190 1.000 -11.409 22.026 30.296 -99.200 -91.000 TRP 196 1.040 -16.860 29.343 22.010 -99.200 -91.000 TRP6 196 1.020 -14.879 30.632 22.009 -99.200 -91.000 PHE 201 1.000 -5.299 20.296 19.208 -99.200 -91.000 TYR 208 0.840 -4.160 20.247 32.265 -99.200 -91.000 HIS 209 0.900 -2.475 29.268 29.601 -99.200 -91.000 HIS 210 0.900 -0.469 31.181 33.025 -99.200 -91.000 TYR 217 0.840 -2.852 14.821 27.997 -99.200 -91.000 PHE 227 1.000 10.526 28.122 25.855 -99.200 -91.000 TYR 231 0.840 11.333 34.055 24.096 -99.200 -91.000 PHE 239 1.000 -2.300 39.806 29.394 -99.200 -91.000 HIS 242 0.900 8.326 34.549 35.406 -99.200 -91.000 HIS 255 0.900 9.228 26.130 30.443 -99.200 -91.000 TRP 258 1.040 13.426 23.682 26.543 -99.200 -91.000 TRP6 258 1.020 12.732 24.148 24.331 -99.200 -91.000 PHE 270 1.000 14.208 19.499 21.601 -99.200 -91.000 PHE 294 1.000 -5.312 41.446 11.119 -99.200 -91.000