============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 12 1.040 1.110 22.229 50.039 -99.200 -91.000 TRP6 12 1.020 0.958 20.237 48.788 -99.200 -91.000 TYR 20 0.840 17.103 39.901 49.762 -99.200 -91.000 TRP 26 1.040 15.977 39.460 58.555 -99.200 -91.000 TRP6 26 1.020 17.877 38.221 57.943 -99.200 -91.000 HIS 28 0.900 9.700 34.362 49.569 -99.200 -91.000 TRP 39 1.040 22.147 19.208 56.317 -99.200 -91.000 TRP6 39 1.020 23.735 20.299 54.923 -99.200 -91.000 HIS 45 0.900 17.415 30.467 40.459 -99.200 -91.000 PHE 53 1.000 21.289 33.878 51.025 -99.200 -91.000 HIS 60 0.900 -1.072 29.973 54.991 -99.200 -91.000 TYR 71 0.840 10.786 34.170 61.979 -99.200 -91.000 HIS 80 0.900 25.943 19.431 41.124 -99.200 -91.000 TYR 82 0.840 29.847 18.207 38.012 -99.200 -91.000 TRP 83 1.040 25.154 27.646 40.047 -99.200 -91.000 TRP6 83 1.020 23.154 27.934 38.793 -99.200 -91.000 TYR 91 0.840 25.105 19.726 36.046 -99.200 -91.000 TYR 107 0.840 0.721 24.214 62.907 -99.200 -91.000 TYR 127 0.840 -1.967 19.769 44.194 -99.200 -91.000 TRP 131 1.040 4.502 32.663 51.114 -99.200 -91.000 TRP6 131 1.020 5.854 30.922 51.969 -99.200 -91.000 TYR 148 0.840 -3.249 18.453 38.896 -99.200 -91.000 TYR 154 0.840 14.608 14.805 27.654 -99.200 -91.000 TYR 160 0.840 4.790 20.902 24.957 -99.200 -91.000 TRP 161 1.040 10.481 25.027 28.401 -99.200 -91.000 TRP6 161 1.020 11.065 27.291 28.060 -99.200 -91.000 HIS 190 0.900 5.129 19.892 47.950 -99.200 -91.000 TYR 197 0.840 0.954 14.587 47.618 -99.200 -91.000 HIS 200 0.900 8.649 12.776 42.650 -99.200 -91.000 PHE 205 1.000 14.586 26.605 32.661 -99.200 -91.000 PHE 220 1.000 8.805 22.565 38.820 -99.200 -91.000 TYR 226 0.840 20.979 17.123 40.387 -99.200 -91.000 TRP 229 1.040 26.171 17.288 45.135 -99.200 -91.000 TRP6 229 1.020 24.621 18.972 45.760 -99.200 -91.000