============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -8.394 35.020 59.120 -99.200 -91.000 PHE 4 1.000 -9.637 38.635 52.460 -99.200 -91.000 TYR 18 0.840 -9.871 29.179 37.265 -99.200 -91.000 PHE 33 1.000 3.176 48.189 39.229 -99.200 -91.000 HIS 37 0.900 1.575 44.693 36.116 -99.200 -91.000 HIS 42 0.900 1.561 40.222 34.009 -99.200 -91.000 HIS 43 0.900 5.092 43.839 29.682 -99.200 -91.000 HIS 51 0.900 2.283 20.522 24.332 -99.200 -91.000 TYR 53 0.840 10.182 23.539 28.920 -99.200 -91.000 TYR 59 0.840 11.221 22.507 33.739 -99.200 -91.000 TRP 70 1.040 -2.127 27.253 29.190 -99.200 -91.000 TRP6 70 1.020 -2.619 29.092 30.607 -99.200 -91.000 TYR 71 0.840 -6.260 22.698 23.799 -99.200 -91.000 HIS 78 0.900 -15.310 37.891 27.468 -99.200 -91.000 HIS 79 0.900 -11.244 38.533 28.240 -99.200 -91.000 PHE 82 1.000 -2.656 26.499 22.225 -99.200 -91.000 PHE 90 1.000 15.931 27.318 13.171 -99.200 -91.000 PHE 98 1.000 15.538 24.773 23.263 -99.200 -91.000 HIS 108 0.900 8.088 12.785 29.104 -99.200 -91.000 TRP 124 1.040 6.990 25.795 8.680 -99.200 -91.000 TRP6 124 1.020 8.281 24.048 9.618 -99.200 -91.000 TYR 133 0.840 21.654 26.164 11.810 -99.200 -91.000 PHE 137 1.000 5.525 22.193 13.401 -99.200 -91.000 PHE 145 1.000 -3.410 34.908 21.256 -99.200 -91.000 TYR 153 0.840 -6.194 31.011 34.936 -99.200 -91.000 HIS 167 0.900 -3.129 50.652 40.537 -99.200 -91.000 PHE 173 1.000 5.597 39.135 52.610 -99.200 -91.000 TYR 189 0.840 -5.745 44.063 53.693 -99.200 -91.000 TRP 200 1.040 9.184 44.734 42.343 -99.200 -91.000 TRP6 200 1.020 8.167 44.629 40.202 -99.200 -91.000 TYR 217 0.840 19.936 38.250 33.718 -99.200 -91.000 PHE 223 1.000 4.699 42.601 18.941 -99.200 -91.000 PHE 224 1.000 11.883 43.563 14.316 -99.200 -91.000 TYR 231 0.840 8.724 35.616 7.467 -99.200 -91.000 PHE 237 1.000 7.458 31.757 10.196 -99.200 -91.000 PHE 240 1.000 10.826 32.088 15.573 -99.200 -91.000 TYR 248 0.840 18.610 35.601 18.459 -99.200 -91.000 TYR 249 0.840 11.652 34.951 23.260 -99.200 -91.000 PHE 251 1.000 5.629 34.565 20.713 -99.200 -91.000 PHE 254 1.000 -0.454 34.881 16.592 -99.200 -91.000 TYR 263 0.840 20.639 37.427 21.962 -99.200 -91.000 HIS 264 0.900 15.095 32.364 26.790 -99.200 -91.000 PHE 266 1.000 22.716 41.248 26.140 -99.200 -91.000 PHE 279 1.000 12.805 47.559 21.052 -99.200 -91.000 TYR 282 0.840 19.996 49.580 27.955 -99.200 -91.000 PHE 292 1.000 16.652 34.324 14.433 -99.200 -91.000 TYR 296 0.840 19.891 32.045 11.619 -99.200 -91.000 TYR 310 0.840 13.706 36.215 29.903 -99.200 -91.000 HIS 317 0.900 16.184 23.270 36.035 -99.200 -91.000 PHE 318 1.000 9.639 27.085 35.872 -99.200 -91.000 HIS 323 0.900 9.980 30.565 54.798 -99.200 -91.000 HIS 326 0.900 7.674 30.798 59.015 -99.200 -91.000 PHE 335 1.000 7.583 30.538 38.347 -99.200 -91.000 HIS 338 0.900 12.251 27.769 31.839 -99.200 -91.000 PHE 340 1.000 1.307 33.515 30.909 -99.200 -91.000 PHE 342 1.000 6.372 24.651 32.143 -99.200 -91.000 HIS 361 0.900 0.315 18.895 39.392 -99.200 -91.000 PHE 366 1.000 9.687 22.861 38.711 -99.200 -91.000