============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 3 1.000 10.838 -2.687 2.106 -99.200 -91.000 TYR 5 0.840 9.957 2.346 10.712 -99.200 -91.000 HIS 10 0.900 16.011 7.519 18.628 -99.200 -91.000 PHE 11 1.000 19.699 4.152 11.193 -99.200 -91.000 TYR 19 0.840 19.548 2.250 19.375 -99.200 -91.000 PHE 23 1.000 30.598 -7.250 8.175 -99.200 -91.000 TYR 26 0.840 37.320 -3.517 -0.852 -99.200 -91.000 TRP 27 1.040 36.133 -7.838 1.422 -99.200 -91.000 TRP6 27 1.020 35.194 -9.961 1.887 -99.200 -91.000 TYR 30 0.840 37.801 -9.008 -6.997 -99.200 -91.000 TYR 33 0.840 33.618 -13.047 -12.004 -99.200 -91.000 PHE 45 1.000 27.035 -11.550 4.295 -99.200 -91.000 TYR 51 0.840 32.789 -13.448 16.713 -99.200 -91.000 TRP 59 1.040 33.508 -0.393 -2.679 -99.200 -91.000 TRP6 59 1.020 32.984 0.999 -0.835 -99.200 -91.000 PHE 61 1.000 31.716 1.306 -5.913 -99.200 -91.000 HIS 63 0.900 37.618 -4.057 -5.719 -99.200 -91.000 TYR 76 0.840 25.091 -2.450 -15.401 -99.200 -91.000 PHE 81 1.000 23.551 -6.011 -11.628 -99.200 -91.000 PHE 86 1.000 26.182 -16.655 -2.203 -99.200 -91.000 TYR 94 0.840 24.607 -17.688 7.164 -99.200 -91.000 HIS 97 0.900 18.130 -5.779 7.736 -99.200 -91.000 TRP 106 1.040 38.274 8.039 -2.207 -99.200 -91.000 TRP6 106 1.020 39.290 10.173 -2.207 -99.200 -91.000 PHE 109 1.000 40.450 0.485 -14.020 -99.200 -91.000 TYR 115 0.840 29.461 6.256 -13.415 -99.200 -91.000 TRP 118 1.040 33.164 4.091 -18.953 -99.200 -91.000 TRP6 118 1.020 31.785 3.333 -17.187 -99.200 -91.000 PHE 132 1.000 29.731 11.052 -10.459 -99.200 -91.000 PHE 133 1.000 30.499 15.285 -7.530 -99.200 -91.000 PHE 141 1.000 27.587 7.838 -19.821 -99.200 -91.000 TYR 142 0.840 24.932 8.282 -9.359 -99.200 -91.000 TYR 161 0.840 19.957 -6.155 -6.398 -99.200 -91.000 TRP 170 1.040 18.825 1.808 -2.493 -99.200 -91.000 TRP6 170 1.020 19.858 -0.075 -3.459 -99.200 -91.000 PHE 187 1.000 28.320 16.130 -2.758 -99.200 -91.000 TRP 190 1.040 25.712 14.291 -8.498 -99.200 -91.000 TRP6 190 1.020 25.889 12.669 -6.782 -99.200 -91.000 TYR 197 0.840 16.494 8.696 -11.769 -99.200 -91.000 HIS 205 0.900 15.332 -0.965 0.023 -99.200 -91.000 PHE 214 1.000 36.175 15.630 5.218 -99.200 -91.000 TYR 215 0.840 30.306 20.132 10.651 -99.200 -91.000 TYR 222 0.840 33.731 21.891 15.763 -99.200 -91.000 TYR 227 0.840 43.522 21.382 3.987 -99.200 -91.000 PHE 229 1.000 38.398 18.155 3.059 -99.200 -91.000 PHE 233 1.000 26.793 15.866 9.268 -99.200 -91.000 PHE 244 1.000 21.284 6.213 7.096 -99.200 -91.000 HIS 248 0.900 33.005 7.283 5.365 -99.200 -91.000 TYR 250 0.840 39.252 5.856 7.852 -99.200 -91.000 TRP 254 1.040 40.717 11.697 7.140 -99.200 -91.000 TRP6 254 1.020 38.516 11.836 7.977 -99.200 -91.000 TRP 266 1.040 39.505 16.185 13.792 -99.200 -91.000 TRP6 266 1.020 38.909 14.028 13.072 -99.200 -91.000 TRP 270 1.040 34.764 13.490 12.545 -99.200 -91.000 TRP6 270 1.020 34.697 15.195 10.905 -99.200 -91.000 HIS 274 0.900 30.486 15.492 11.959 -99.200 -91.000 PHE 290 1.000 34.547 2.227 14.366 -99.200 -91.000 TYR 299 0.840 47.872 -3.073 15.636 -99.200 -91.000 TYR 307 0.840 39.926 4.632 16.979 -99.200 -91.000 PHE 308 1.000 37.605 -1.698 15.937 -99.200 -91.000 TYR 312 0.840 32.313 -1.025 18.675 -99.200 -91.000 PHE 316 1.000 25.354 1.619 26.276 -99.200 -91.000 PHE 330 1.000 34.827 -4.072 12.328 -99.200 -91.000 TRP 331 1.040 38.343 0.059 5.616 -99.200 -91.000 TRP6 331 1.020 36.977 0.141 3.692 -99.200 -91.000 PHE 341 1.000 41.035 -9.145 -2.082 -99.200 -91.000 TYR 345 0.840 42.794 1.770 8.466 -99.200 -91.000