============================================================================= 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. TRP 2 1.040 24.512 -7.062 89.787 -99.200 -91.000 TRP6 2 1.020 26.011 -5.454 88.884 -99.200 -91.000 TYR 4 0.840 18.707 2.040 88.487 -99.200 -91.000 PHE 21 1.000 8.902 -3.346 94.488 -99.200 -91.000 TRP 29 1.040 17.684 0.292 103.601 -99.200 -91.000 TRP6 29 1.020 19.757 -0.848 103.798 -99.200 -91.000 TRP 36 1.040 21.437 2.272 98.486 -99.200 -91.000 TRP6 36 1.020 23.315 0.900 98.911 -99.200 -91.000 PHE 38 1.000 19.440 -3.880 98.235 -99.200 -91.000 PHE 39 1.000 16.312 -3.861 90.029 -99.200 -91.000 TYR 47 0.840 12.484 4.107 86.220 -99.200 -91.000 TRP 51 1.040 21.951 -0.966 86.933 -99.200 -91.000 TRP6 51 1.020 20.532 -2.381 88.201 -99.200 -91.000 TRP 59 1.040 22.071 -10.282 104.262 -99.200 -91.000 TRP6 59 1.020 23.496 -8.569 105.024 -99.200 -91.000 TRP 63 1.040 19.758 -11.081 114.287 -99.200 -91.000 TRP6 63 1.020 18.397 -12.760 115.230 -99.200 -91.000 PHE 75 1.000 17.947 -13.655 137.183 -99.200 -91.000 TRP 81 1.040 19.110 -18.430 118.171 -99.200 -91.000 TRP6 81 1.020 17.195 -17.046 118.009 -99.200 -91.000 HIS 82 0.900 21.605 -17.167 122.304 -99.200 -91.000 TRP 84 1.040 24.716 -20.429 130.169 -99.200 -91.000 TRP6 84 1.020 26.211 -18.759 129.395 -99.200 -91.000 PHE 99 1.000 13.965 -1.584 125.949 -99.200 -91.000 HIS 103 0.900 20.779 -9.474 123.708 -99.200 -91.000 HIS 117 0.900 17.709 -4.291 146.590 -99.200 -91.000 PHE 171 1.000 3.407 -11.760 132.017 -99.200 -91.000 PHE 182 1.000 -4.932 -8.031 140.212 -99.200 -91.000 PHE 185 1.000 1.747 -5.592 143.640 -99.200 -91.000 TYR 193 0.840 9.059 7.856 130.663 -99.200 -91.000 HIS 197 0.900 11.098 5.076 137.372 -99.200 -91.000 TYR 204 0.840 7.008 4.279 141.250 -99.200 -91.000 PHE 236 1.000 9.305 4.990 148.124 -99.200 -91.000 TRP 247 1.040 21.149 3.369 129.873 -99.200 -91.000 TRP6 247 1.020 19.137 4.488 129.290 -99.200 -91.000 TYR 252 0.840 15.007 5.849 145.766 -99.200 -91.000