============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 18 1.000 115.626 133.587 36.195 -99.200 -91.000 PHE 25 1.000 126.049 134.104 19.410 -99.200 -91.000 TYR 30 0.840 138.816 125.998 21.970 -99.200 -91.000 PHE 40 1.000 148.431 110.862 22.345 -99.200 -91.000 TRP 49 1.040 132.965 129.753 9.491 -99.200 -91.000 TRP6 49 1.020 133.915 129.705 11.654 -99.200 -91.000 TRP 53 1.040 129.860 126.495 13.787 -99.200 -91.000 TRP6 53 1.020 131.473 124.952 13.001 -99.200 -91.000 TYR 58 0.840 125.307 123.116 26.125 -99.200 -91.000 PHE 70 1.000 127.867 105.276 43.755 -99.200 -91.000 PHE 73 1.000 122.904 108.997 43.869 -99.200 -91.000 HIS 74 0.900 120.503 114.658 39.189 -99.200 -91.000 TRP 79 1.040 128.886 115.583 39.690 -99.200 -91.000 TRP6 79 1.020 129.060 117.951 39.732 -99.200 -91.000 TYR 91 0.840 133.516 121.921 18.130 -99.200 -91.000 TRP 95 1.040 124.674 130.598 27.797 -99.200 -91.000 TRP6 95 1.020 126.411 129.068 28.332 -99.200 -91.000 TRP 109 1.040 132.686 126.319 34.473 -99.200 -91.000 TRP6 109 1.020 132.831 126.667 36.802 -99.200 -91.000 TYR 111 0.840 135.525 120.718 31.294 -99.200 -91.000 PHE 115 1.000 144.144 119.294 35.889 -99.200 -91.000 HIS 123 0.900 120.244 121.839 34.593 -99.200 -91.000 TYR 125 0.840 130.267 122.558 34.995 -99.200 -91.000 PHE 129 1.000 119.386 129.658 35.046 -99.200 -91.000 TYR 143 0.840 139.841 121.285 30.517 -99.200 -91.000 PHE 150 1.000 145.915 118.009 31.073 -99.200 -91.000 PHE 166 1.000 150.741 125.193 25.814 -99.200 -91.000 TRP 174 1.040 136.926 132.362 19.378 -99.200 -91.000 TRP6 174 1.020 135.039 133.330 20.423 -99.200 -91.000 PHE 182 1.000 130.328 136.489 19.823 -99.200 -91.000 PHE 192 1.000 132.682 131.335 36.478 -99.200 -91.000 HIS 204 0.900 145.059 129.067 31.942 -99.200 -91.000 HIS 211 0.900 150.815 139.428 32.873 -99.200 -91.000 PHE 214 1.000 144.384 135.254 33.961 -99.200 -91.000 PHE 224 1.000 150.502 126.514 42.144 -99.200 -91.000 TRP 228 1.040 143.697 117.274 44.094 -99.200 -91.000 TRP6 228 1.020 143.103 118.804 42.364 -99.200 -91.000 TYR 234 0.840 161.761 108.983 38.784 -99.200 -91.000 PHE 275 1.000 143.346 98.419 34.038 -99.200 -91.000 TYR 279 0.840 146.281 100.051 46.035 -99.200 -91.000 PHE 287 1.000 148.269 109.263 31.153 -99.200 -91.000 PHE 295 1.000 149.623 126.681 30.931 -99.200 -91.000 PHE 309 1.000 152.131 135.221 42.791 -99.200 -91.000 PHE 326 1.000 136.970 113.338 45.986 -99.200 -91.000 TYR 329 0.840 132.766 107.680 43.444 -99.200 -91.000 PHE 334 1.000 133.658 105.892 54.989 -99.200 -91.000 PHE 347 1.000 140.862 107.445 60.458 -99.200 -91.000 PHE 354 1.000 140.316 108.297 50.206 -99.200 -91.000 PHE 355 1.000 146.495 110.288 53.012 -99.200 -91.000 PHE 361 1.000 156.469 109.174 61.902 -99.200 -91.000 PHE 368 1.000 149.364 112.305 68.468 -99.200 -91.000 HIS 369 0.900 146.701 117.183 63.497 -99.200 -91.000 TYR 370 0.840 142.694 115.130 60.417 -99.200 -91.000 TRP 373 1.040 138.079 109.487 68.884 -99.200 -91.000 TRP6 373 1.020 13