============================================================================= 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. TRP 16 1.040 74.407 -14.328 11.814 -99.200 -91.000 TRP6 16 1.020 76.434 -13.099 12.020 -99.200 -91.000 HIS 23 0.900 75.855 -24.843 8.086 -99.200 -91.000 TYR 29 0.840 80.909 -30.749 16.622 -99.200 -91.000 TYR 38 0.840 60.571 -13.080 22.956 -99.200 -91.000 TYR 59 0.840 76.726 -3.278 3.500 -99.200 -91.000 PHE 77 1.000 73.440 -13.983 -3.695 -99.200 -91.000 TRP 80 1.040 70.156 -17.186 0.812 -99.200 -91.000 TRP6 80 1.020 68.276 -17.670 2.179 -99.200 -91.000 PHE 86 1.000 69.113 -22.574 4.718 -99.200 -91.000 TYR 89 0.840 61.843 -21.843 2.943 -99.200 -91.000 TYR 90 0.840 67.625 -15.859 -4.132 -99.200 -91.000 HIS 91 0.900 60.209 -16.074 -3.371 -99.200 -91.000 PHE 128 1.000 64.444 5.518 -10.702 -99.200 -91.000 PHE 141 1.000 59.786 5.662 -8.529 -99.200 -91.000 TRP 144 1.040 63.668 8.136 -5.604 -99.200 -91.000 TRP6 144 1.020 63.189 5.913 -4.931 -99.200 -91.000 TYR 147 0.840 74.574 2.489 -10.852 -99.200 -91.000 PHE 148 1.000 65.774 -4.063 -12.492 -99.200 -91.000 TRP 155 1.040 61.337 -11.374 -2.514 -99.200 -91.000 TRP6 155 1.020 59.985 -12.839 -1.231 -99.200 -91.000 HIS 157 0.900 58.279 -15.954 4.485 -99.200 -91.000 PHE 175 1.000 66.575 -25.351 17.994 -99.200 -91.000 PHE 189 1.000 81.385 -14.691 32.856 -99.200 -91.000 TRP 205 1.040 70.179 -24.571 30.905 -99.200 -91.000 TRP6 205 1.020 69.086 -26.445 29.951 -99.200 -91.000 PHE 211 1.000 79.472 -22.725 19.123 -99.200 -91.000 PHE 221 1.000 73.204 -12.719 27.996 -99.200 -91.000 PHE 224 1.000 80.240 -8.991 23.065 -99.200 -91.000 TRP 233 1.040 68.137 0.667 10.993 -99.200 -91.000 TRP6 233 1.020 69.945 -0.342 12.174 -99.200 -91.000 HIS 237 0.900 54.385 -6.981 7.544 -99.200 -91.000 TYR 248 0.840 50.214 -3.093 -5.714 -99.200 -91.000 PHE 255 1.000 67.740 -1.112 0.395 -99.200 -91.000 PHE 261 1.000 64.521 -2.123 3.144 -99.200 -91.000 PHE 262 1.000 58.241 -0.161 -2.704 -99.200 -91.000 PHE 263 1.000 61.789 -6.718 0.920 -99.200 -91.000 HIS 278 0.900 65.784 4.683 10.914 -99.200 -91.000 TYR 281 0.840 64.445 5.609 15.884 -99.200 -91.000 PHE 294 1.000 62.496 -0.246 23.484 -99.200 -91.000 PHE 322 1.000 52.137 2.509 8.529 -99.200 -91.000 PHE 324 1.000 54.129 -6.921 12.736 -99.200 -91.000 TRP 329 1.040 65.820 -3.460 19.435 -99.200 -91.000 TRP6 329 1.020 67.121 -1.650 20.225 -99.200 -91.000 PHE 338 1.000 79.135 -10.224 8.861 -99.200 -91.000 HIS 343 0.900 86.791 -13.344 25.849 -99.200 -91.000 TYR 346 0.840 86.083 -14.498 29.803 -99.200 -91.000 HIS 347 0.900 90.613 -23.500 25.558 -99.200 -91.000 PHE 360 1.000 67.206 -14.085 7.027 -99.200 -91.000 TYR 362 0.840 76.502 -12.534 5.029 -99.200 -91.000 HIS 382 0.900 91.345 -14.889 13.564 -99.200 -91.000 TRP 387 1.040 88.134 -9.691 21.942 -99.200 -91.000 TRP6 387 1.020 85.935 -9.800 22.820 -99.200 -91.000 TRP 397 1.040 79.430 4.682 22.426 -99.200 -91.000 TRP6 397 1.020