============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 10 1.000 136.400 14.317 80.554 -99.200 -91.000 TYR 11 0.840 135.489 16.461 71.446 -99.200 -91.000 PHE 19 1.000 131.416 22.706 73.738 -99.200 -91.000 PHE 21 1.000 120.033 24.208 76.912 -99.200 -91.000 PHE 25 1.000 127.109 10.632 68.030 -99.200 -91.000 HIS 26 0.900 127.323 17.266 59.732 -99.200 -91.000 HIS 30 0.900 135.107 13.716 51.675 -99.200 -91.000 PHE 54 1.000 131.808 26.699 70.206 -99.200 -91.000 TRP 58 1.040 136.975 9.711 67.265 -99.200 -91.000 TRP6 58 1.020 136.566 9.889 69.585 -99.200 -91.000 PHE 70 1.000 125.235 28.892 61.893 -99.200 -91.000 PHE 87 1.000 114.778 43.968 67.719 -99.200 -91.000 TRP 100 1.040 118.252 14.511 56.597 -99.200 -91.000 TRP6 100 1.020 118.241 15.477 54.442 -99.200 -91.000 TRP 110 1.040 114.336 31.449 74.488 -99.200 -91.000 TRP6 110 1.020 116.199 30.113 75.037 -99.200 -91.000 HIS 112 0.900 112.738 38.429 72.271 -99.200 -91.000 TRP 113 1.040 109.033 39.558 63.479 -99.200 -91.000 TRP6 113 1.020 110.149 40.008 61.447 -99.200 -91.000 PHE 131 1.000 120.766 32.053 62.882 -99.200 -91.000 TYR 143 0.840 111.034 26.927 58.368 -99.200 -91.000 TYR 155 0.840 98.535 39.227 66.102 -99.200 -91.000 PHE 160 1.000 94.946 38.991 72.488 -99.200 -91.000 TRP 162 1.040 94.157 31.156 63.190 -99.200 -91.000 TRP6 162 1.020 94.849 28.960 62.635 -99.200 -91.000 TYR 166 0.840 102.842 36.091 72.139 -99.200 -91.000 PHE 171 1.000 111.508 25.151 74.540 -99.200 -91.000 TYR 189 0.840 98.782 28.276 66.156 -99.200 -91.000 TYR 190 0.840 98.306 35.233 74.609 -99.200 -91.000 PHE 191 1.000 102.929 32.466 76.050 -99.200 -91.000 PHE 204 1.000 120.518 25.057 53.070 -99.200 -91.000 TYR 207 0.840 118.264 33.153 54.100 -99.200 -91.000 TRP 214 1.040 112.007 32.905 53.308 -99.200 -91.000 TRP6 214 1.020 113.132 33.645 55.249 -99.200 -91.000 HIS 215 0.900 104.717 34.215 50.933 -99.200 -91.000 PHE 223 1.000 95.691 22.333 61.073 -99.200 -91.000 TYR 230 0.840 94.944 20.058 72.601 -99.200 -91.000 PHE 231 1.000 92.615 27.943 75.825 -99.200 -91.000 TYR 234 0.840 104.317 26.310 78.532 -99.200 -91.000 TRP 235 1.040 100.621 19.569 70.857 -99.200 -91.000 TRP6 235 1.020 100.894 19.788 68.523 -99.200 -91.000 TYR 237 0.840 109.553 22.147 77.806 -99.200 -91.000 PHE 244 1.000 105.271 5.412 67.229 -99.200 -91.000 TYR 253 0.840 105.388 15.187 61.564 -99.200 -91.000 TRP 260 1.040 96.751 18.598 76.387 -99.200 -91.000 TRP6 260 1.020 95.376 16.882 77.244 -99.200 -91.000 TRP 262 1.040 93.052 23.649 83.749 -99.200 -91.000 TRP6 262 1.020 91.636 22.758 82.077 -99.200 -91.000 TYR 273 0.840 98.095 15.312 54.917 -99.200 -91.000 TYR 274 0.840 101.489 19.457 61.570 -99.200 -91.000 HIS 278 0.900 96.705 6.169 72.116 -99.200 -91.000 TYR 288 0.840 107.415 20.944 82.504 -99.200 -91.000 PHE 289 1.000 103.221 11.362 80.056 -99.200 -91.000 HIS 291 0.900 112.445 17.891 80.253 -99.200 -91.000 HIS 304 0.900 110.627 3.226 64.671 -99.200 -91.000 TYR 313 0.840 105.433 9.597 89.545 -99.200 -91.000 TYR 329 0.840 105.109 7.592 83.026 -99.200 -91.000 PHE 331 1.000 103.202 4.850 77.236 -99.200 -91.000 HIS 338 0.900 94.972 -4.451 67.189 -99.200 -91.000 TYR 353 0.840 114.389 18.065 95.983 -99.200 -91.000 PHE 356 1.000 115.116 7.235 85.622 -99.200 -91.000 TYR 371 0.840 115.915 -8.826 72.077 -99.200 -91.000 TYR 380 0.840 120.476 19.243 88.309 -99.200 -91.000 PHE 392 1.000 117.390 1.978 82.755 -99.200 -91.000 PHE 411 1.000 132.014 16.915 82.625 -99.200 -91.000 PHE 417 1.000 127.337 12.769 83.176 -99.200 -91.000 PHE 419 1.000 118.884 20.412 79.966 -99.200 -91.000 TYR 432 0.840 131.075 -3.870 69.756 -99.200 -91.000 TYR 440 0.840 122.744 23.521 81.394 -99.200 -91.000 TYR 448 0.840 130.772 8.557 79.427 -99.200 -91.000