============================================================================= 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 26.234 27.572 0.122 -99.200 -91.000 HIS 4 0.900 14.775 31.816 2.511 -99.200 -91.000 PHE 5 1.000 21.553 33.837 7.234 -99.200 -91.000 HIS 9 0.900 10.865 46.879 8.470 -99.200 -91.000 HIS 13 0.900 15.408 51.797 10.367 -99.200 -91.000 TRP 16 1.040 14.242 51.704 3.982 -99.200 -91.000 TRP6 16 1.020 15.637 52.913 5.465 -99.200 -91.000 TRP 18 1.040 17.238 44.198 7.004 -99.200 -91.000 TRP6 18 1.020 18.593 43.644 8.869 -99.200 -91.000 HIS 19 0.900 21.792 50.231 1.494 -99.200 -91.000 HIS 30 0.900 24.760 31.977 3.966 -99.200 -91.000 PHE 53 1.000 5.635 45.089 17.321 -99.200 -91.000 TYR 56 0.840 5.397 46.541 12.367 -99.200 -91.000 PHE 63 1.000 9.651 34.322 3.443 -99.200 -91.000 TYR 92 0.840 3.526 30.224 10.243 -99.200 -91.000 PHE 101 1.000 16.029 37.563 19.447 -99.200 -91.000 HIS 102 0.900 21.835 44.373 13.642 -99.200 -91.000 HIS 111 0.900 9.098 39.113 33.406 -99.200 -91.000 TYR 115 0.840 9.817 42.414 32.147 -99.200 -91.000 PHE 124 1.000 17.367 56.968 23.865 -99.200 -91.000 TRP 127 1.040 12.265 57.418 22.627 -99.200 -91.000 TRP6 127 1.020 12.075 55.740 20.967 -99.200 -91.000 TYR 132 0.840 6.402 60.251 20.727 -99.200 -91.000 PHE 133 1.000 0.875 59.197 14.138 -99.200 -91.000 TYR 135 0.840 -3.153 54.463 14.494 -99.200 -91.000 PHE 149 1.000 13.926 63.969 9.062 -99.200 -91.000 TYR 157 0.840 20.342 55.734 9.987 -99.200 -91.000 TYR 165 0.840 20.740 61.873 9.131 -99.200 -91.000 PHE 178 1.000 0.996 48.756 16.155 -99.200 -91.000 PHE 187 1.000 2.056 37.152 30.369 -99.200 -91.000 PHE 188 1.000 5.514 37.589 22.274 -99.200 -91.000 TYR 193 0.840 10.435 34.451 21.991 -99.200 -91.000 TYR 200 0.840 20.892 40.615 23.043 -99.200 -91.000 TRP 202 1.040 25.838 42.833 23.327 -99.200 -91.000 TRP6 202 1.020 26.332 44.514 24.923 -99.200 -91.000 PHE 209 1.000 16.917 48.845 21.100 -99.200 -91.000 PHE 213 1.000 16.348 47.344 26.311 -99.200 -91.000 TRP 216 1.040 16.663 44.507 32.852 -99.200 -91.000 TRP6 216 1.020 14.818 44.108 31.422 -99.200 -91.000 TYR 221 0.840 13.617 34.159 26.978 -99.200 -91.000 TYR 227 0.840 28.130 34.874 17.575 -99.200 -91.000 HIS 234 0.900 19.902 50.586 17.234 -99.200 -91.000 TYR 255 0.840 22.374 27.608 16.965 -99.200 -91.000