============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 25.643 27.100 0.062 -99.200 -91.000 HIS 4 0.900 14.274 31.523 2.682 -99.200 -91.000 PHE 5 1.000 21.088 33.489 7.404 -99.200 -91.000 HIS 9 0.900 10.393 46.568 8.504 -99.200 -91.000 HIS 13 0.900 14.108 52.189 10.803 -99.200 -91.000 TRP 16 1.040 13.880 51.346 4.088 -99.200 -91.000 TRP6 16 1.020 15.307 52.506 5.563 -99.200 -91.000 TRP 18 1.040 16.827 43.859 7.030 -99.200 -91.000 TRP6 18 1.020 18.165 43.280 8.899 -99.200 -91.000 HIS 19 0.900 21.503 49.851 1.285 -99.200 -91.000 HIS 30 0.900 24.205 31.635 4.058 -99.200 -91.000 PHE 53 1.000 5.313 44.971 17.326 -99.200 -91.000 TYR 56 0.840 5.077 46.340 12.369 -99.200 -91.000 PHE 63 1.000 9.177 34.101 3.502 -99.200 -91.000 TYR 92 0.840 2.969 30.103 10.145 -99.200 -91.000 PHE 100 1.000 15.501 37.278 19.478 -99.200 -91.000 HIS 101 0.900 21.324 43.896 13.483 -99.200 -91.000 HIS 110 0.900 8.756 38.890 33.474 -99.200 -91.000 TYR 114 0.840 9.522 42.180 32.242 -99.200 -91.000 PHE 123 1.000 16.985 56.780 23.899 -99.200 -91.000 TRP 126 1.040 12.020 57.183 22.566 -99.200 -91.000 TRP6 126 1.020 11.806 55.481 20.958 -99.200 -91.000 TYR 131 0.840 6.101 60.222 20.735 -99.200 -91.000 PHE 132 1.000 0.590 59.140 14.113 -99.200 -91.000 TYR 134 0.840 -3.346 54.249 14.583 -99.200 -91.000 PHE 148 1.000 13.810 63.688 8.954 -99.200 -91.000 TYR 156 0.840 19.647 55.038 10.377 -99.200 -91.000 TYR 164 0.840 20.527 61.687 9.063 -99.200 -91.000 PHE 177 1.000 0.660 48.632 16.194 -99.200 -91.000 PHE 186 1.000 1.896 36.824 30.402 -99.200 -91.000 PHE 187 1.000 5.152 37.395 22.309 -99.200 -91.000 TYR 192 0.840 9.968 34.252 21.958 -99.200 -91.000 TYR 199 0.840 20.488 40.423 23.031 -99.200 -91.000 TRP 201 1.040 25.507 42.560 23.329 -99.200 -91.000 TRP6 201 1.020 25.968 44.260 24.883 -99.200 -91.000 PHE 208 1.000 16.426 48.641 21.172 -99.200 -91.000 PHE 212 1.000 15.990 47.078 26.293 -99.200 -91.000 TRP 215 1.040 16.192 44.319 32.779 -99.200 -91.000 TRP6 215 1.020 14.435 43.931 31.229 -99.200 -91.000 TYR 220 0.840 13.321 33.908 27.042 -99.200 -91.000 TYR 226 0.840 27.769 34.620 17.639 -99.200 -91.000 HIS 233 0.900 19.412 50.374 17.208 -99.200 -91.000 TYR 254 0.840 21.899 27.275 17.179 -99.200 -91.000