============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 3 0.840 8.446 27.645 76.155 -99.200 -91.000 HIS 4 0.900 9.504 35.134 79.836 -99.200 -91.000 TRP 9 1.040 6.345 37.537 62.733 -99.200 -91.000 TRP6 9 1.020 6.871 35.231 62.870 -99.200 -91.000 PHE 14 1.000 1.915 37.069 59.421 -99.200 -91.000 PHE 18 1.000 6.094 34.189 58.271 -99.200 -91.000 HIS 20 0.900 4.508 36.107 49.568 -99.200 -91.000 HIS 28 0.900 7.024 15.953 42.975 -99.200 -91.000 TYR 33 0.840 3.541 26.747 46.373 -99.200 -91.000 TYR 46 0.840 -6.050 43.229 52.038 -99.200 -91.000 HIS 58 0.900 -11.355 34.278 43.916 -99.200 -91.000 TYR 80 0.840 11.288 31.261 65.234 -99.200 -91.000 HIS 83 0.900 9.647 26.827 67.865 -99.200 -91.000 PHE 87 1.000 1.224 28.682 63.288 -99.200 -91.000 HIS 91 0.900 -12.023 30.537 55.162 -99.200 -91.000 TRP 99 1.040 -1.235 18.773 51.097 -99.200 -91.000 TRP6 99 1.020 0.272 17.483 49.782 -99.200 -91.000 TRP 103 1.040 4.651 23.290 55.984 -99.200 -91.000 TRP6 103 1.020 6.524 22.123 55.094 -99.200 -91.000 TRP 110 1.040 11.558 17.321 54.554 -99.200 -91.000 TRP6 110 1.020 11.090 15.255 53.459 -99.200 -91.000 HIS 133 0.900 6.211 13.663 56.906 -99.200 -91.000 HIS 149 0.900 -6.704 6.713 66.385 -99.200 -91.000 TYR 175 0.840 -8.176 20.182 56.984 -99.200 -91.000 PHE 179 1.000 -9.833 26.387 61.456 -99.200 -91.000 TRP 186 1.040 -6.752 31.532 69.478 -99.200 -91.000 TRP6 186 1.020 -9.019 31.577 70.195 -99.200 -91.000 TYR 187 0.840 -4.805 23.651 64.757 -99.200 -91.000 PHE 195 1.000 7.432 18.591 75.618 -99.200 -91.000 TRP 199 1.040 -1.877 22.025 74.375 -99.200 -91.000 TRP6 199 1.020 0.481 22.297 74.398 -99.200 -91.000 PHE 200 1.000 -8.991 23.521 66.730 -99.200 -91.000 PHE 201 1.000 -6.942 25.025 73.963 -99.200 -91.000 TRP 224 1.040 -1.065 26.903 77.432 -99.200 -91.000 TRP6 224 1.020 0.194 27.161 75.439 -99.200 -91.000 PHE 230 1.000 3.694 13.585 75.088 -99.200 -91.000 PHE 231 1.000 3.649 13.992 66.910 -99.200 -91.000 HIS 241 0.900 15.837 11.428 65.043 -99.200 -91.000 PHE 242 1.000 11.443 17.463 64.326 -99.200 -91.000 PHE 253 1.000 -5.076 24.841 44.493 -99.200 -91.000 TRP 257 1.040 -2.412 12.899 51.693 -99.200 -91.000 TRP6 257 1.020 -2.372 14.227 53.652 -99.200 -91.000 PHE 264 1.000 -10.239 15.280 43.250 -99.200 -91.000 TYR 276 0.840 -13.311 20.394 41.575 -99.200 -91.000 PHE 284 1.000 -10.170 25.141 43.269 -99.200 -91.000 TYR 288 0.840 -11.087 33.126 52.748 -99.200 -91.000 TRP 289 1.040 -3.495 29.090 54.754 -99.200 -91.000 TRP6 289 1.020 -3.688 27.769 56.712 -99.200 -91.000 TYR 297 0.840 4.288 33.767 73.238 -99.200 -91.000