============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 4 1.000 53.586 -4.898 43.585 -99.200 -91.000 PHE 11 1.000 46.872 -5.873 43.078 -99.200 -91.000 PHE 17 1.000 51.889 -14.251 28.727 -99.200 -91.000 TYR 29 0.840 47.757 13.757 9.488 -99.200 -91.000 HIS 46 0.900 43.107 25.859 3.203 -99.200 -91.000 TYR 56 0.840 57.307 21.316 -7.958 -99.200 -91.000 TYR 70 0.840 73.865 6.936 -9.303 -99.200 -91.000 PHE 80 1.000 79.127 6.972 -0.133 -99.200 -91.000 TYR 81 0.840 74.966 12.485 -4.274 -99.200 -91.000 TYR 85 0.840 67.376 9.769 -7.220 -99.200 -91.000 HIS 91 0.900 65.296 14.654 2.681 -99.200 -91.000 PHE 105 1.000 72.441 17.112 17.241 -99.200 -91.000 TYR 108 0.840 72.833 7.418 5.557 -99.200 -91.000 TYR 116 0.840 61.882 25.155 3.755 -99.200 -91.000 TYR 119 0.840 75.449 23.847 3.006 -99.200 -91.000 PHE 124 1.000 73.342 20.982 -0.330 -99.200 -91.000 TYR 129 0.840 83.501 17.676 -7.484 -99.200 -91.000 HIS 144 0.900 79.496 11.088 5.673 -99.200 -91.000 TYR 145 0.840 76.031 17.361 1.839 -99.200 -91.000 HIS 151 0.900 71.463 27.900 14.018 -99.200 -91.000 PHE 152 1.000 71.994 19.015 8.234 -99.200 -91.000 TYR 171 0.840 68.910 18.690 31.161 -99.200 -91.000 TYR 185 0.840 65.228 15.411 9.971 -99.200 -91.000 PHE 186 1.000 65.296 8.016 14.619 -99.200 -91.000 HIS 197 0.900 66.268 0.851 25.469 -99.200 -91.000 PHE 200 1.000 63.325 6.556 19.949 -99.200 -91.000 PHE 202 1.000 70.243 8.757 29.034 -99.200 -91.000 PHE 212 1.000 63.998 11.164 20.260 -99.200 -91.000 PHE 213 1.000 60.485 13.380 10.002 -99.200 -91.000 TYR 219 0.840 64.039 -2.951 0.460 -99.200 -91.000 TYR 229 0.840 60.133 -2.673 11.771 -99.200 -91.000 TYR 241 0.840 61.933 3.707 24.386 -99.200 -91.000 PHE 254 1.000 50.332 20.710 1.250 -99.200 -91.000 TYR 257 0.840 53.722 23.169 7.732 -99.200 -91.000 PHE 274 1.000 54.888 15.936 21.036 -99.200 -91.000 TYR 281 0.840 60.340 1.259 -2.342 -99.200 -91.000 HIS 285 0.900 71.019 1.370 -7.525 -99.200 -91.000 HIS 286 0.900 72.747 2.413 2.119 -99.200 -91.000 TYR 295 0.840 69.381 -4.563 -1.883 -99.200 -91.000 TYR 299 0.840 52.697 1.295 -5.967 -99.200 -91.000 TRP 300 1.040 56.854 2.053 -3.396 -99.200 -91.000 TRP6 300 1.020 55.364 3.132 -1.898 -99.200 -91.000 HIS 305 0.900 59.222 11.268 -6.417 -99.200 -91.000 HIS 312 0.900 49.585 14.604 -10.313 -99.200 -91.000 TYR 313 0.840 47.859 21.839 -2.954 -99.200 -91.000 TRP 319 1.040 48.402 28.656 -6.097 -99.200 -91.000 TRP6 319 1.020 48.695 28.073 -3.811 -99.200 -91.000 TRP 320 1.040 55.198 24.119 -11.494 -99.200 -91.000 TRP6 320 1.020 56.666 25.885 -10.937 -99.200 -91.000 TRP 328 1.040 62.257 24.564 -10.379 -99.200 -91.000 TRP6 328 1.020 63.762 26.121 -9.443 -99.200 -91.000 PHE 340 1.000 79.858 18.454 -11.931 -99.200 -91.000 PHE 355 1.000 100.038 16.048 9.922 -99.200 -91.000 TYR 359 0.840 94.123 16.003 21.202 -99.200 -91.000 HIS 376 0.900 107.937 11.045 2.661 -99.200 -91.000 TYR 380 0.840 111.789 10.100 -0.128 -99.200 -91.000 HIS 383 0.900 108.420 9.014 -6.061 -99.200 -91.000 TYR 384 0.840 103.934 11.198 -1.363 -99.200 -91.000 HIS 388 0.900 94.982 16.125 -9.054 -99.200 -91.000 PHE 389 1.000 95.649 16.846 -2.301 -99.200 -91.000