============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 10 1.000 114.821 23.644 45.796 -99.200 -91.000 TRP 12 1.040 117.898 24.185 34.776 -99.200 -91.000 TRP6 12 1.020 115.753 23.335 34.280 -99.200 -91.000 PHE 33 1.000 112.574 29.378 59.726 -99.200 -91.000 TRP 56 1.040 125.816 24.133 54.950 -99.200 -91.000 TRP6 56 1.020 124.797 25.928 53.774 -99.200 -91.000 TYR 77 0.840 109.435 22.659 34.074 -99.200 -91.000 TYR 81 0.840 110.804 19.732 50.940 -99.200 -91.000 TYR 99 0.840 106.365 19.200 45.533 -99.200 -91.000 TRP 105 1.040 99.166 24.909 38.530 -99.200 -91.000 TRP6 105 1.020 97.864 26.087 40.116 -99.200 -91.000 TYR 108 0.840 100.228 24.646 45.055 -99.200 -91.000 HIS 111 0.900 104.685 30.655 47.111 -99.200 -91.000 PHE 118 1.000 106.414 29.104 59.131 -99.200 -91.000 PHE 128 1.000 105.779 30.782 53.982 -99.200 -91.000 TYR 134 0.840 95.092 42.662 44.819 -99.200 -91.000 PHE 139 1.000 82.858 47.468 32.353 -99.200 -91.000 TYR 141 0.840 86.168 52.209 41.483 -99.200 -91.000 TYR 148 0.840 103.096 34.946 50.773 -99.200 -91.000 TYR 151 0.840 106.192 37.089 41.932 -99.200 -91.000 PHE 154 1.000 92.237 34.613 40.128 -99.200 -91.000 HIS 157 0.900 82.013 42.558 39.195 -99.200 -91.000 TRP 168 1.040 90.129 35.717 50.585 -99.200 -91.000 TRP6 168 1.020 90.373 34.454 48.595 -99.200 -91.000 TYR 177 0.840 82.232 41.593 44.924 -99.200 -91.000 PHE 180 1.000 78.570 52.044 47.277 -99.200 -91.000 PHE 203 1.000 68.057 44.236 54.188 -99.200 -91.000 HIS 206 0.900 77.924 51.013 53.648 -99.200 -91.000 PHE 212 1.000 81.601 34.395 53.064 -99.200 -91.000 PHE 221 1.000 74.672 41.328 56.567 -99.200 -91.000 TYR 232 0.840 71.304 44.657 60.848 -99.200 -91.000 TRP 256 1.040 82.504 36.045 61.628 -99.200 -91.000 TRP6 256 1.020 80.596 35.400 62.875 -99.200 -91.000 PHE 257 1.000 86.970 37.600 69.459 -99.200 -91.000 PHE 265 1.000 81.033 45.853 67.607 -99.200 -91.000 TYR 276 0.840 83.052 49.312 71.946 -99.200 -91.000 TRP 290 1.040 90.109 48.711 77.874 -99.200 -91.000 TRP6 290 1.020 88.302 50.143 78.392 -99.200 -91.000 PHE 306 1.000 98.241 37.513 66.588 -99.200 -91.000 HIS 314 0.900 102.858 54.062 62.423 -99.200 -91.000 PHE 332 1.000 105.258 58.618 56.808 -99.200 -91.000 TYR 348 0.840 100.916 47.794 56.534 -99.200 -91.000 PHE 367 1.000 111.465 40.690 55.250 -99.200 -91.000 PHE 380 1.000 88.070 49.023 50.963 -99.200 -91.000 TRP 383 1.040 97.171 35.881 53.811 -99.200 -91.000 TRP6 383 1.020 99.145 37.055 54.343 -99.200 -91.000 TYR 386 0.840 96.264 27.512 57.439 -99.200 -91.000