============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 3 0.840 41.097 47.216 61.101 -99.200 -91.000 PHE 7 1.000 44.896 52.499 54.223 -99.200 -91.000 PHE 35 1.000 30.565 65.391 55.619 -99.200 -91.000 TRP 41 1.040 38.213 54.566 51.924 -99.200 -91.000 TRP6 41 1.020 36.808 52.877 52.742 -99.200 -91.000 PHE 42 1.000 46.196 57.760 56.812 -99.200 -91.000 TYR 51 0.840 37.456 82.993 63.012 -99.200 -91.000 PHE 61 1.000 45.756 90.731 48.324 -99.200 -91.000 TRP 66 1.040 56.385 84.246 48.580 -99.200 -91.000 TRP6 66 1.020 56.011 81.995 49.136 -99.200 -91.000 PHE 67 1.000 51.833 79.958 43.422 -99.200 -91.000 PHE 68 1.000 50.786 88.885 40.021 -99.200 -91.000 TRP 73 1.040 62.292 86.246 37.737 -99.200 -91.000 TRP6 73 1.020 62.885 88.214 36.569 -99.200 -91.000 PHE 74 1.000 59.710 80.353 39.218 -99.200 -91.000 TRP 75 1.040 53.418 81.776 33.967 -99.200 -91.000 TRP6 75 1.020 52.785 80.581 32.027 -99.200 -91.000 TYR 76 0.840 61.185 88.830 31.910 -99.200 -91.000 TRP 80 1.040 55.985 86.956 28.470 -99.200 -91.000 TRP6 80 1.020 55.231 87.315 30.683 -99.200 -91.000 PHE 85 1.000 55.246 78.278 34.558 -99.200 -91.000 PHE 90 1.000 60.609 70.769 39.782 -99.200 -91.000 PHE 91 1.000 66.589 73.014 34.750 -99.200 -91.000 PHE 92 1.000 61.130 78.874 34.275 -99.200 -91.000 TYR 101 0.840 71.767 97.299 43.302 -99.200 -91.000 PHE 105 1.000 63.948 98.110 51.602 -99.200 -91.000 TRP 115 1.040 64.797 87.299 46.893 -99.200 -91.000 TRP6 115 1.020 65.255 88.301 48.970 -99.200 -91.000 PHE 120 1.000 55.412 94.242 52.540 -99.200 -91.000 PHE 121 1.000 53.018 91.517 48.106 -99.200 -91.000 PHE 123 1.000 58.284 90.369 58.469 -99.200 -91.000 TRP 127 1.040 56.795 87.488 61.371 -99.200 -91.000 TRP6 127 1.020 57.160 86.600 63.546 -99.200 -91.000 TRP 129 1.040 48.970 80.219 59.140 -99.200 -91.000 TRP6 129 1.020 47.035 80.132 57.826 -99.200 -91.000 TRP 130 1.040 53.309 83.129 65.964 -99.200 -91.000 TRP6 130 1.020 52.890 84.959 67.398 -99.200 -91.000 TYR 134 0.840 48.556 84.112 71.756 -99.200 -91.000 HIS 145 0.900 50.630 74.086 75.306 -99.200 -91.000 TRP 148 1.040 53.905 79.830 73.415 -99.200 -91.000 TRP6 148 1.020 54.075 82.077 72.685 -99.200 -91.000 PHE 150 1.000 53.784 79.238 62.005 -99.200 -91.000 TRP 155 1.040 65.690 80.343 65.695 -99.200 -91.000 TRP6 155 1.020 66.632 82.499 65.983 -99.200 -91.000 TRP 157 1.040 60.628 82.611 56.532 -99.200 -91.000 TRP6 157 1.020 59.412 84.139 57.834 -99.200 -91.000 PHE 162 1.000 62.463 88.042 55.701 -99.200 -91.000 TRP 171 1.040 67.940 93.510 51.360 -99.200 -91.000 TRP6 171 1.020 66.874 92.717 53.299 -99.200 -91.000 TYR 177 0.840 61.379 84.197 47.599 -99.200 -91.000 PHE 180 1.000 66.083 71.146 39.518 -99.200 -91.000 HIS 182 0.900 64.795 75.252 47.928 -99.200 -91.000 TRP 185 1.040 71.373 80.556 49.511 -99.200 -91.000 TRP6 185 1.020 71.101 79.870 51.743 -99.200 -91.000 PHE 189 1.000 74.852 79.021 55.032 -99.200 -91.000 HIS 193 0.900 78.806 80.078 55.509 -99.200 -91.000 PHE 197 1.000 77.422 66.040 56.647 -99.200 -91.000 TYR 198 0.840 84.283 68.890 59.456 -99.200 -91.000 PHE 201 1.000 74.320 75.516 68.420 -99.200 -91.000 HIS 202 0.900 73.829 70.332 59.137 -99.200 -91.000 PHE 208 1.000 67.353 67.850 69.336 -99.200 -91.000 TYR 210 0.840 69.145 61.364 60.650 -99.200 -91.000 PHE 216 1.000 53.489 61.757 64.855 -99.200 -91.000 HIS 219 0.900 52.223 59.169 70.614 -99.200 -91.000 PHE 229 1.000 44.038 46.915 74.939 -99.200 -91.000 PHE 251 1.000 56.742 47.774 72.788 -99.200 -91.000 TRP 252 1.040 57.185 52.451 73.981 -99.200 -91.000 TRP6 252 1.020 58.847 51.917 72.380 -99.200 -91.000 TRP 254 1.040 57.328 45.033 81.021 -99.200 -91.000 TRP6 254 1.020 55.509 43.589 80.540 -99.200 -91.000 PHE 258 1.000 63.570 55.806 78.777 -99.200 -91.000 HIS 266 0.900 50.420 63.265 73.304 -99.200 -91.000 TRP 268 1.040 59.702 62.151 76.654 -99.200 -91.000 TRP6 268 1.020 62.019 62.429 76.865 -99.200 -91.000 TRP 271 1.040 59.915 70.860 75.075 -99.200 -91.000 TRP6 271 1.020 61.014 72.909 74.719 -99.200 -91.000 TRP 294 1.040 80.048 76.195 60.939 -99.200 -91.000 TRP6 294 1.020 79.717 76.692 63.224 -99.200 -91.000 TYR 295 0.840 89.165 70.991 58.949 -99.200 -91.000 TRP 297 1.040 83.764 77.359 66.388 -99.200 -91.000 TRP6 297 1.020 82.701 75.469 67.356 -99.200 -91.000 HIS 301 0.900 86.690 77.594 69.365 -99.200 -91.000