============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 24 0.840 5.889 53.294 75.114 -99.200 -91.000 TYR 27 0.840 7.121 44.336 73.774 -99.200 -91.000 TYR 28 0.840 9.980 52.009 77.066 -99.200 -91.000 TYR 29 0.840 9.580 48.024 69.176 -99.200 -91.000 PHE 40 1.000 15.533 51.931 62.036 -99.200 -91.000 TYR 42 0.840 16.480 45.047 62.522 -99.200 -91.000 TYR 46 0.840 21.525 32.494 71.270 -99.200 -91.000 TRP 55 1.040 16.926 44.131 72.144 -99.200 -91.000 TRP6 55 1.020 18.416 42.303 72.019 -99.200 -91.000 PHE 62 1.000 17.199 48.381 76.110 -99.200 -91.000 PHE 63 1.000 21.021 48.586 83.614 -99.200 -91.000 TYR 66 0.840 19.436 37.217 73.871 -99.200 -91.000 HIS 74 0.900 20.329 51.545 69.094 -99.200 -91.000 TYR 75 0.840 27.149 54.790 73.592 -99.200 -91.000 TYR 76 0.840 30.850 50.720 71.598 -99.200 -91.000 TYR 81 0.840 24.536 59.995 61.843 -99.200 -91.000 TYR 83 0.840 35.701 59.564 62.482 -99.200 -91.000 TYR 84 0.840 32.841 57.464 58.675 -99.200 -91.000 HIS 88 0.900 36.449 62.171 57.963 -99.200 -91.000 TYR 93 0.840 24.721 52.832 54.948 -99.200 -91.000 HIS 105 0.900 22.629 37.720 71.665 -99.200 -91.000 TYR 106 0.840 25.166 35.606 61.309 -99.200 -91.000 TYR 110 0.840 30.050 34.217 62.347 -99.200 -91.000 PHE 114 1.000 28.491 38.706 58.320 -99.200 -91.000 TRP 115 1.040 28.469 46.722 54.515 -99.200 -91.000 TRP6 115 1.020 26.613 47.947 55.353 -99.200 -91.000 TYR 122 0.840 28.208 44.198 65.161 -99.200 -91.000 PHE 130 1.000 37.076 37.537 67.886 -99.200 -91.000 HIS 142 0.900 37.356 46.186 59.950 -99.200 -91.000 HIS 146 0.900 34.844 46.227 55.447 -99.200 -91.000 TYR 151 0.840 25.684 53.065 49.734 -99.200 -91.000 TYR 157 0.840 36.696 41.762 52.009 -99.200 -91.000 PHE 172 1.000 38.635 56.795 57.475 -99.200 -91.000 PHE 178 1.000 44.011 56.922 68.950 -99.200 -91.000 TYR 179 0.840 34.065 61.676 67.455 -99.200 -91.000 TRP 186 1.040 47.791 54.435 66.743 -99.200 -91.000 TRP6 186 1.020 47.201 55.294 64.623 -99.200 -91.000 TYR 193 0.840 42.215 37.438 69.336 -99.200 -91.000 TYR 211 0.840 48.898 40.699 67.701 -99.200 -91.000 HIS 216 0.900 59.438 46.748 52.334 -99.200 -91.000 TYR 217 0.840 53.917 45.643 46.840 -99.200 -91.000 TYR 221 0.840 48.728 34.657 51.342 -99.200 -91.000 HIS 231 0.900 40.134 39.887 56.714 -99.200 -91.000 TYR 242 0.840 52.277 53.801 64.470 -99.200 -91.000 HIS 250 0.900 58.248 49.635 58.936 -99.200 -91.000 TYR 251 0.840 61.174 46.601 56.961 -99.200 -91.000 PHE 267 1.000 45.376 56.594 54.213 -99.200 -91.000 TYR 268 0.840 35.283 61.279 53.985 -99.200 -91.000 TYR 274 0.840 41.968 62.492 44.114 -99.200 -91.000 PHE 281 1.000 48.683 47.035 49.206 -99.200 -91.000 TYR 296 0.840 46.534 69.040 55.033 -99.200 -91.000 PHE 310 1.000 51.012 55.055 50.930 -99.200 -91.000