============================================================================= 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. TYR 4 0.840 50.172 72.312 11.903 -99.200 -91.000 HIS 5 0.900 48.283 77.674 10.449 -99.200 -91.000 HIS 9 0.900 41.696 76.374 3.515 -99.200 -91.000 TYR 11 0.840 40.587 65.964 6.843 -99.200 -91.000 TYR 25 0.840 16.864 70.193 6.441 -99.200 -91.000 TRP 43 1.040 15.289 76.457 23.501 -99.200 -91.000 TRP6 43 1.020 16.076 74.240 23.560 -99.200 -91.000 TYR 51 0.840 22.544 75.024 31.168 -99.200 -91.000 HIS 59 0.900 29.110 78.423 14.359 -99.200 -91.000 TYR 64 0.840 26.998 67.361 15.941 -99.200 -91.000 PHE 68 1.000 17.887 62.779 13.719 -99.200 -91.000 PHE 93 1.000 33.999 66.745 18.159 -99.200 -91.000 TYR 97 0.840 35.745 69.033 33.092 -99.200 -91.000 PHE 104 1.000 22.733 69.454 27.080 -99.200 -91.000 TYR 106 0.840 15.683 73.439 35.175 -99.200 -91.000 TYR 112 0.840 11.214 66.499 23.818 -99.200 -91.000 HIS 122 0.900 22.813 54.134 20.859 -99.200 -91.000 PHE 130 1.000 29.270 56.594 17.094 -99.200 -91.000 PHE 140 1.000 36.342 76.217 6.154 -99.200 -91.000 TYR 144 0.840 38.049 81.741 5.485 -99.200 -91.000 PHE 145 1.000 38.249 86.095 12.863 -99.200 -91.000 HIS 147 0.900 45.409 84.115 5.884 -99.200 -91.000 PHE 161 1.000 25.279 90.009 15.252 -99.200 -91.000 TYR 173 0.840 22.312 83.048 5.231 -99.200 -91.000 TYR 176 0.840 24.918 81.154 -0.441 -99.200 -91.000 PHE 186 1.000 38.486 88.130 7.490 -99.200 -91.000 HIS 187 0.900 34.220 91.631 1.198 -99.200 -91.000 TYR 191 0.840 32.422 98.147 2.354 -99.200 -91.000 TRP 198 1.040 37.833 87.030 -0.263 -99.200 -91.000 TRP6 198 1.020 37.855 85.838 1.757 -99.200 -91.000 TYR 208 0.840 35.747 79.683 -1.861 -99.200 -91.000 HIS 221 0.900 24.307 94.481 2.356 -99.200 -91.000 TYR 224 0.840 25.403 93.779 9.807 -99.200 -91.000 HIS 230 0.900 15.205 86.354 12.321 -99.200 -91.000 TYR 239 0.840 27.921 87.491 18.506 -99.200 -91.000 TYR 244 0.840 30.344 87.340 21.943 -99.200 -91.000 HIS 245 0.900 35.543 93.353 21.640 -99.200 -91.000