============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TRP 3 1.040 -20.190 -12.747 -8.512 -99.200 -91.000 TRP6 3 1.020 -19.024 -14.046 -10.107 -99.200 -91.000 TRP 5 1.040 -16.854 -17.690 -12.650 -99.200 -91.000 TRP6 5 1.020 -16.935 -16.078 -14.385 -99.200 -91.000 TYR 8 0.840 -21.299 -11.806 -14.169 -99.200 -91.000 PHE 22 1.000 -8.537 -20.237 -20.385 -99.200 -91.000 HIS 30 0.900 -4.779 -31.935 -10.996 -99.200 -91.000 PHE 35 1.000 7.043 -22.561 -4.239 -99.200 -91.000 HIS 48 0.900 18.691 -6.732 -16.521 -99.200 -91.000 TYR 52 0.840 18.970 -16.985 -13.932 -99.200 -91.000 PHE 53 1.000 18.388 -9.427 -9.078 -99.200 -91.000 TYR 63 0.840 -0.742 -24.004 -8.615 -99.200 -91.000 HIS 68 0.900 11.645 -8.224 -0.447 -99.200 -91.000 PHE 69 1.000 13.569 -9.118 -7.691 -99.200 -91.000 TYR 72 0.840 18.704 -5.460 -4.469 -99.200 -91.000 HIS 76 0.900 12.856 -3.028 -7.438 -99.200 -91.000 PHE 78 1.000 8.948 -11.658 -9.258 -99.200 -91.000 TRP 79 1.040 1.202 -10.787 -6.154 -99.200 -91.000 TRP6 79 1.020 0.297 -12.255 -4.546 -99.200 -91.000 HIS 88 0.900 15.150 -22.058 -12.527 -99.200 -91.000 TRP 92 1.040 18.410 -23.893 -12.065 -99.200 -91.000 TRP6 92 1.020 18.903 -21.842 -13.135 -99.200 -91.000 PHE 93 1.000 24.032 -19.104 -7.694 -99.200 -91.000 HIS 98 0.900 21.965 -20.570 -15.872 -99.200 -91.000 TYR 106 0.840 24.866 -11.092 1.620 -99.200 -91.000 PHE 111 1.000 23.971 -16.246 -1.849 -99.200 -91.000 TRP 113 1.040 21.475 -20.695 -2.469 -99.200 -91.000 TRP6 113 1.020 19.536 -19.675 -1.548 -99.200 -91.000 TYR 116 0.840 20.825 -14.735 2.011 -99.200 -91.000 HIS 128 0.900 8.537 -31.362 -2.122 -99.200 -91.000 PHE 130 1.000 11.628 -24.198 -6.547 -99.200 -91.000 PHE 138 1.000 14.278 -22.549 -31.563 -99.200 -91.000 PHE 168 1.000 13.858 -20.606 -28.003 -99.200 -91.000 HIS 171 0.900 21.337 -10.049 -26.301 -99.200 -91.000 PHE 172 1.000 14.934 -8.639 -29.562 -99.200 -91.000 TRP 175 1.040 19.451 -3.793 -30.658 -99.200 -91.000 TRP6 175 1.020 18.969 -1.483 -30.915 -99.200 -91.000 TYR 179 0.840 15.271 -2.921 -25.572 -99.200 -91.000 TYR 181 0.840 10.988 -12.108 -26.665 -99.200 -91.000 TRP 182 1.040 14.041 -16.465 -19.872 -99.200 -91.000 TRP6 182 1.020 15.687 -18.162 -20.107 -99.200 -91.000 TYR 189 0.840 4.985 -12.097 -29.374 -99.200 -91.000 HIS 191 0.900 8.259 -14.571 -37.594 -99.200 -91.000 TRP 195 1.040 8.574 -14.571 -41.230 -99.200 -91.000 TRP6 195 1.020 7.860 -12.411 -40.555 -99.200 -91.000 TYR 209 0.840 26.094 -5.167 -39.548 -99.200 -91.000 PHE 215 1.000 22.128 -7.915 -40.759 -99.200 -91.000 TRP 217 1.040 19.348 -12.461 -41.368 -99.200 -91.000 TRP6 217 1.020 20.115 -12.903 -39.162 -99.200 -91.000 TYR 220 0.840 25.271 -10.373 -37.408 -99.200 -91.000 TRP 232 1.040 15.426 -28.946 -38.298 -99.200 -91.000 TRP6 232 1.020 15.221 -29.557 -36.024 -99.200 -91.000 PHE 234 1.000 12.523 -20.533 -36.119 -99.200 -91.000 HIS 240 0.900 -7.010 -16.134 -29.388 -99.200 -91.000 PHE 242 1.000 -8.998 -17.704 -24.724 -99.200 -91.000 HIS 270 0.900 -0.578 -16.672 -32.787 -99.200 -91.000 HIS 275 0.900 -14.722 -4.130 -19.765 -99.200 -91.000 PHE 276 1.000 -9.367 -6.931 -15.082 -99.200 -91.000 TRP 279 1.040 -13.434 -2.896 -12.662 -99.200 -91.000 TRP6 279 1.020 -12.348 -1.381 -11.212 -99.200 -91.000 HIS 281 0.900 -15.094 -0.773 -22.461 -99.200 -91.000 TYR 283 0.840 -9.097 1.251 -14.592 -99.200 -91.000 PHE 285 1.000 -5.209 -6.832 -18.981 -99.200 -91.000 TRP 286 1.040 -4.877 -5.171 -27.436 -99.200 -91.000 TRP6 286 1.020 -6.031 -6.782 -28.724 -99.200 -91.000 HIS 291 0.900 0.778 -12.979 -18.761 -99.200 -91.000 HIS 295 0.900 -4.896 -18.447 -14.132 -99.200 -91.000 TRP 299 1.040 -6.417 -21.099 -12.109 -99.200 -91.000 TRP6 299 1.020 -5.262 -19.498 -10.768 -99.200 -91.000 HIS 305 0.900 -5.914 -15.141 -5.958 -99.200 -91.000