============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 14 1.040 21.689 67.233 88.781 -99.200 -91.000 TRP6 14 1.020 21.961 69.435 89.601 -99.200 -91.000 TRP 35 1.040 10.602 60.210 97.853 -99.200 -91.000 TRP6 35 1.020 9.300 58.300 97.472 -99.200 -91.000 HIS 41 0.900 14.402 51.387 79.579 -99.200 -91.000 PHE 43 1.000 14.375 50.155 88.083 -99.200 -91.000 TRP 49 1.040 13.380 42.958 93.135 -99.200 -91.000 TRP6 49 1.020 12.988 44.783 91.701 -99.200 -91.000 HIS 59 0.900 34.586 62.309 88.237 -99.200 -91.000 HIS 64 0.900 34.781 54.377 98.301 -99.200 -91.000 TYR 82 0.840 7.396 49.926 81.172 -99.200 -91.000 HIS 89 0.900 1.976 55.875 79.847 -99.200 -91.000 HIS 97 0.900 16.647 50.552 104.764 -99.200 -91.000 HIS 105 0.900 32.270 66.522 96.389 -99.200 -91.000 PHE 116 1.000 9.960 76.814 85.512 -99.200 -91.000 PHE 123 1.000 7.578 75.893 74.031 -99.200 -91.000 PHE 126 1.000 21.853 73.630 72.206 -99.200 -91.000 TRP 132 1.040 29.833 57.002 85.784 -99.200 -91.000 TRP6 132 1.020 28.131 57.859 87.215 -99.200 -91.000 TYR 170 0.840 1.493 59.810 78.194 -99.200 -91.000 PHE 172 1.000 12.327 65.626 76.030 -99.200 -91.000 TYR 176 0.840 23.628 67.969 68.488 -99.200 -91.000 HIS 192 0.900 16.309 67.068 78.235 -99.200 -91.000 HIS 195 0.900 21.339 76.998 84.479 -99.200 -91.000 TYR 196 0.840 13.507 80.145 82.911 -99.200 -91.000 TRP 200 1.040 21.757 73.569 86.195 -99.200 -91.000 TRP6 200 1.020 21.987 73.029 83.895 -99.200 -91.000 TYR 201 0.840 13.850 74.725 87.555 -99.200 -91.000 TRP 208 1.040 12.293 55.141 72.981 -99.200 -91.000 TRP6 208 1.020 11.942 55.415 70.650 -99.200 -91.000 HIS 217 0.900 16.702 56.838 62.922 -99.200 -91.000 PHE 218 1.000 16.606 64.506 65.559 -99.200 -91.000 TYR 221 0.840 16.918 62.274 75.712 -99.200 -91.000 TYR 227 0.840 4.869 60.095 83.043 -99.200 -91.000 TRP 230 1.040 1.951 58.066 88.848 -99.200 -91.000 TRP6 230 1.020 4.140 57.167 88.768 -99.200 -91.000 PHE 249 1.000 0.019 59.014 83.965 -99.200 -91.000