============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 49.089 15.609 32.382 -99.200 -91.000 PHE 2 1.000 47.352 7.264 35.490 -99.200 -91.000 TYR 12 0.840 58.357 8.075 42.451 -99.200 -91.000 TYR 17 0.840 62.344 -5.546 49.104 -99.200 -91.000 PHE 22 1.000 69.007 -7.352 41.389 -99.200 -91.000 PHE 25 1.000 67.635 -15.049 41.017 -99.200 -91.000 TRP 26 1.040 69.144 -11.105 38.347 -99.200 -91.000 TRP6 26 1.020 67.840 -12.274 36.746 -99.200 -91.000 PHE 36 1.000 72.296 -26.718 30.052 -99.200 -91.000 PHE 42 1.000 72.124 -16.495 13.361 -99.200 -91.000 HIS 48 0.900 55.844 -14.900 -1.528 -99.200 -91.000 TYR 55 0.840 69.964 -15.414 7.168 -99.200 -91.000 PHE 59 1.000 68.263 -17.240 21.748 -99.200 -91.000 TYR 62 0.840 66.112 -20.931 33.425 -99.200 -91.000 TRP 70 1.040 60.383 -14.319 12.646 -99.200 -91.000 TRP6 70 1.020 60.327 -16.343 11.424 -99.200 -91.000 TYR 87 0.840 65.360 -8.327 24.164 -99.200 -91.000 TYR 90 0.840 51.348 -10.252 29.790 -99.200 -91.000 PHE 96 1.000 52.955 -15.001 9.572 -99.200 -91.000 HIS 98 0.900 54.347 -10.355 6.952 -99.200 -91.000 TRP 100 1.040 58.978 -8.877 13.917 -99.200 -91.000 TRP6 100 1.020 58.338 -7.870 15.955 -99.200 -91.000 PHE 102 1.000 61.765 2.191 12.412 -99.200 -91.000 TRP 103 1.040 64.563 -1.039 14.780 -99.200 -91.000 TRP6 103 1.020 65.547 1.086 15.107 -99.200 -91.000 TYR 108 0.840 70.335 0.777 13.043 -99.200 -91.000 PHE 111 1.000 68.470 -12.982 17.640 -99.200 -91.000 TRP 122 1.040 50.450 -8.252 20.932 -99.200 -91.000 TRP6 122 1.020 52.047 -7.399 19.426 -99.200 -91.000 TYR 130 0.840 61.207 -25.829 26.608 -99.200 -91.000 TYR 139 0.840 43.910 -13.448 37.846 -99.200 -91.000 PHE 142 1.000 52.124 -15.982 29.436 -99.200 -91.000 TYR 153 0.840 58.105 -13.735 38.358 -99.200 -91.000 TYR 154 0.840 57.063 -16.034 31.499 -99.200 -91.000 TYR 155 0.840 58.044 -11.479 32.887 -99.200 -91.000 PHE 159 1.000 63.644 -9.876 33.194 -99.200 -91.000 PHE 172 1.000 73.860 -13.217 10.122 -99.200 -91.000 PHE 211 1.000 54.038 -5.289 32.399 -99.200 -91.000 HIS 214 0.900 58.088 2.038 42.445 -99.200 -91.000 PHE 215 1.000 57.336 -6.045 39.030 -99.200 -91.000 HIS 225 0.900 44.104 -8.143 33.587 -99.200 -91.000 TYR 227 0.840 52.758 -2.987 36.136 -99.200 -91.000 PHE 233 1.000 49.724 -15.393 43.622 -99.200 -91.000 HIS 237 0.900 47.254 -17.760 46.311 -99.200 -91.000 PHE 245 1.000 54.262 -6.322 46.194 -99.200 -91.000 TYR 250 0.840 65.851 -11.909 44.521 -99.200 -91.000 PHE 251 1.000 62.698 -12.342 38.666 -99.200 -91.000 PHE 256 1.000 67.218 -6.749 36.327 -99.200 -91.000 PHE 266 1.000 65.077 4.493 30.222 -99.200 -91.000 PHE 281 1.000 59.519 10.909 34.111 -99.200 -91.000 TYR 284 0.840 65.508 9.546 32.164 -99.200 -91.000 TYR 286 0.840 66.646 4.958 42.206 -99.200 -91.000 TYR 287 0.840 69.961 3.354 31.880 -99.200 -91.000 TYR 296 0.840 56.614 11.090 22.769 -99.200 -91.000 TYR 298 0.840 48.695 17.382 26.272 -99.200 -91.000 HIS 301 0.900 51.557 0.668 27.037 -99.200 -91.000 PHE 307 1.000 55.006 12.930 15.520 -99.200 -91.000 PHE 315 1.000 69.988 7.889 22.152 -99.200 -91.000 PHE 320 1.000 75.587 2.709 17.772 -99.200 -91.000