============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 3 1.040 30.529 18.275 26.361 -99.200 -91.000 TRP6 3 1.020 29.570 19.038 24.334 -99.200 -91.000 TRP 4 1.040 21.996 17.458 26.384 -99.200 -91.000 TRP6 4 1.020 21.017 15.357 26.010 -99.200 -91.000 HIS 13 0.900 13.459 21.164 24.017 -99.200 -91.000 HIS 18 0.900 28.795 10.830 18.529 -99.200 -91.000 TRP 20 1.040 32.555 2.684 16.375 -99.200 -91.000 TRP6 20 1.020 34.643 2.811 15.323 -99.200 -91.000 TRP 27 1.040 25.911 16.479 15.414 -99.200 -91.000 TRP6 27 1.020 24.858 15.397 13.589 -99.200 -91.000 HIS 37 0.900 14.876 27.318 10.940 -99.200 -91.000 PHE 38 1.000 14.359 21.922 14.507 -99.200 -91.000 HIS 41 0.900 18.197 19.690 23.870 -99.200 -91.000 PHE 48 1.000 31.596 6.126 20.855 -99.200 -91.000 PHE 54 1.000 28.389 6.842 30.560 -99.200 -91.000 TRP 75 1.040 14.622 11.859 21.017 -99.200 -91.000 TRP6 75 1.020 16.532 11.575 22.357 -99.200 -91.000 TRP 78 1.040 26.009 9.995 10.390 -99.200 -91.000 TRP6 78 1.020 28.131 10.795 10.996 -99.200 -91.000 HIS 92 0.900 11.670 5.311 28.022 -99.200 -91.000 PHE 108 1.000 24.512 0.534 10.797 -99.200 -91.000 TRP 114 1.040 19.641 -6.666 6.371 -99.200 -91.000 TRP6 114 1.020 17.927 -5.132 5.830 -99.200 -91.000 PHE 125 1.000 36.993 -1.985 9.863 -99.200 -91.000 PHE 140 1.000 33.026 1.586 11.002 -99.200 -91.000 PHE 193 1.000 11.483 4.792 11.231 -99.200 -91.000 TYR 197 0.840 17.910 4.952 3.973 -99.200 -91.000 TYR 199 0.840 22.605 6.267 -6.366 -99.200 -91.000 TRP 215 1.040 10.654 -0.895 9.244 -99.200 -91.000 TRP6 215 1.020 12.735 0.229 9.340 -99.200 -91.000 HIS 217 0.900 4.118 5.839 10.650 -99.200 -91.000 TYR 221 0.840 11.979 12.307 3.186 -99.200 -91.000 PHE 223 1.000 20.209 14.339 1.980 -99.200 -91.000 HIS 228 0.900 27.588 6.133 7.204 -99.200 -91.000 PHE 231 1.000 26.224 14.963 9.361 -99.200 -91.000 HIS 234 0.900 24.979 16.720 -1.158 -99.200 -91.000 PHE 238 1.000 20.957 16.480 8.039 -99.200 -91.000 HIS 240 0.900 13.475 22.819 2.709 -99.200 -91.000