============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 2 0.900 107.002 42.953 6.354 -99.200 -91.000 PHE 4 1.000 103.741 39.503 8.085 -99.200 -91.000 HIS 10 0.900 95.271 32.155 16.288 -99.200 -91.000 PHE 12 1.000 105.095 37.092 16.175 -99.200 -91.000 PHE 17 1.000 98.865 39.437 23.222 -99.200 -91.000 HIS 32 0.900 88.452 41.219 19.162 -99.200 -91.000 HIS 41 0.900 86.653 47.136 10.313 -99.200 -91.000 HIS 44 0.900 89.733 48.813 16.677 -99.200 -91.000 PHE 48 1.000 103.074 42.192 21.453 -99.200 -91.000 TYR 51 0.840 95.651 45.326 23.242 -99.200 -91.000 TRP 55 1.040 101.566 43.802 32.073 -99.200 -91.000 TRP6 55 1.020 103.931 43.713 31.802 -99.200 -91.000 HIS 59 0.900 97.233 52.643 32.691 -99.200 -91.000 HIS 64 0.900 93.388 40.943 36.718 -99.200 -91.000 HIS 65 0.900 89.499 34.563 33.921 -99.200 -91.000 PHE 84 1.000 95.653 40.720 27.176 -99.200 -91.000 HIS 90 0.900 84.861 33.899 24.246 -99.200 -91.000 HIS 100 0.900 70.353 29.929 23.670 -99.200 -91.000 HIS 102 0.900 65.526 35.756 32.078 -99.200 -91.000 HIS 110 0.900 81.225 47.805 35.965 -99.200 -91.000 HIS 113 0.900 93.708 47.434 27.874 -99.200 -91.000 HIS 114 0.900 91.072 48.266 21.836 -99.200 -91.000 TYR 120 0.840 85.884 38.003 17.804 -99.200 -91.000 TRP 121 1.040 83.528 41.954 21.479 -99.200 -91.000 TRP6 121 1.020 84.786 40.013 22.053 -99.200 -91.000 PHE 130 1.000 69.959 34.393 21.282 -99.200 -91.000 HIS 134 0.900 76.982 44.239 20.740 -99.200 -91.000 PHE 135 1.000 72.845 51.646 22.703 -99.200 -91.000 PHE 146 1.000 76.576 70.760 15.461 -99.200 -91.000 HIS 147 0.900 76.164 73.875 18.236 -99.200 -91.000 PHE 153 1.000 82.042 63.149 22.508 -99.200 -91.000 PHE 158 1.000 73.951 51.689 17.488 -99.200 -91.000 PHE 162 1.000 67.490 39.946 10.645 -99.200 -91.000 PHE 168 1.000 76.898 39.039 3.865 -99.200 -91.000 TYR 174 0.840 78.036 53.439 12.005 -99.200 -91.000 PHE 181 1.000 94.359 58.072 17.452 -99.200 -91.000 TRP 188 1.040 101.966 62.397 11.712 -99.200 -91.000 TRP6 188 1.020 102.878 61.079 13.478 -99.200 -91.000 HIS 189 0.900 103.180 56.537 11.138 -99.200 -91.000 PHE 223 1.000 77.635 59.046 12.963 -99.200 -91.000 HIS 226 0.900 72.024 67.263 14.066 -99.200 -91.000 TYR 229 0.840 77.047 66.146 21.313 -99.200 -91.000 HIS 248 0.900 83.470 62.427 35.453 -99.200 -91.000 PHE 272 1.000 60.511 41.019 17.771 -99.200 -91.000 PHE 284 1.000 66.219 47.414 1.839 -99.200 -91.000 TRP 287 1.040 64.134 48.358 -3.763 -99.200 -91.000 TRP6 287 1.020 62.885 49.030 -5.663 -99.200 -91.000 HIS 293 0.900 75.563 48.876 -9.277 -99.200 -91.000 TRP 305 1.040 84.915 47.157 3.005 -99.200 -91.000 TRP6 305 1.020 86.595 47.013 4.676 -99.200 -91.000 TRP 325 1.040 107.194 42.240 10.898 -99.200 -91.000 TRP6 325 1.020 105.907 40.647 12.101 -99.200 -91.000 PHE 344 1.000 106.458 31.981 16.580 -99.200 -91.000