============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 16 1.040 -19.162 51.016 23.732 -99.200 -91.000 TRP6 16 1.020 -20.940 52.453 23.122 -99.200 -91.000 TRP 19 1.040 -17.323 55.041 13.235 -99.200 -91.000 TRP6 19 1.020 -19.039 56.134 12.031 -99.200 -91.000 PHE 22 1.000 -24.562 49.930 18.451 -99.200 -91.000 TYR 28 0.840 -32.147 58.149 26.750 -99.200 -91.000 PHE 38 1.000 -18.497 51.439 30.443 -99.200 -91.000 TYR 48 0.840 -12.265 49.440 29.855 -99.200 -91.000 TYR 50 0.840 -13.485 60.114 29.375 -99.200 -91.000 TRP 57 1.040 -23.996 64.139 18.261 -99.200 -91.000 TRP6 57 1.020 -24.723 66.302 18.874 -99.200 -91.000 TRP 58 1.040 -26.226 69.026 15.031 -99.200 -91.000 TRP6 58 1.020 -24.173 70.122 14.609 -99.200 -91.000 TRP 75 1.040 -30.249 61.972 19.965 -99.200 -91.000 TRP6 75 1.020 -28.757 60.562 21.131 -99.200 -91.000 TYR 85 0.840 -29.426 55.484 31.987 -99.200 -91.000 HIS 87 0.900 -22.630 63.550 33.686 -99.200 -91.000 TYR 96 0.840 -18.108 62.913 15.319 -99.200 -91.000 TYR 106 0.840 -22.588 67.835 2.856 -99.200 -91.000 TYR 107 0.840 -17.659 67.631 3.521 -99.200 -91.000 TYR 108 0.840 -15.683 61.119 3.461 -99.200 -91.000 HIS 123 0.900 -22.255 78.630 14.702 -99.200 -91.000 TYR 124 0.840 -13.778 76.050 15.671 -99.200 -91.000 PHE 131 1.000 -20.592 70.052 21.386 -99.200 -91.000 TRP 134 1.040 -27.094 70.252 25.537 -99.200 -91.000 TRP6 134 1.020 -26.476 69.982 23.268 -99.200 -91.000 PHE 136 1.000 -22.656 65.296 25.576 -99.200 -91.000 PHE 138 1.000 -13.563 61.806 24.529 -99.200 -91.000 TRP 143 1.040 -8.684 67.503 8.907 -99.200 -91.000 TRP6 143 1.020 -8.542 69.724 9.705 -99.200 -91.000 TYR 157 0.840 -8.231 69.344 15.047 -99.200 -91.000 TRP 182 1.040 -9.620 61.620 9.852 -99.200 -91.000 TRP6 182 1.020 -10.179 62.923 7.957 -99.200 -91.000 TYR 184 0.840 -5.669 62.899 5.795 -99.200 -91.000 TRP 188 1.040 3.900 62.738 13.733 -99.200 -91.000 TRP6 188 1.020 2.240 61.554 12.542 -99.200 -91.000 TRP 190 1.040 0.079 69.713 14.202 -99.200 -91.000 TRP6 190 1.020 -2.191 69.261 14.714 -99.200 -91.000 TRP 198 1.040 -1.447 63.054 18.601 -99.200 -91.000 TRP6 198 1.020 -0.735 63.674 20.769 -99.200 -91.000 TYR 206 0.840 -12.543 53.562 6.766 -99.200 -91.000 TYR 207 0.840 -22.224 50.120 9.626 -99.200 -91.000 PHE 220 1.000 2.075 48.711 17.908 -99.200 -91.000 HIS 225 0.900 4.238 59.253 14.831 -99.200 -91.000 HIS 230 0.900 5.875 64.848 25.640 -99.200 -91.000 TYR 233 0.840 0.169 67.401 26.747 -99.200 -91.000 TYR 234 0.840 -1.394 59.214 27.279 -99.200 -91.000 PHE 247 1.000 -9.461 41.401 15.608 -99.200 -91.000 HIS 255 0.900 -7.370 46.199 19.113 -99.200 -91.000 TRP 259 1.040 -5.357 50.400 20.733 -99.200 -91.000 TRP6 259 1.020 -4.607 49.503 18.666 -99.200 -91.000 TYR 313 0.840 6.664 46.623 18.668 -99.200 -91.000 HIS 335 0.900 9.474 31.263 13.121 -99.200 -91.000 TRP 341 1.040 17.708 41.551 31.812 -99.200 -91.000 TRP6 341 1.020 15.641 40.640 31.072 -99.200 -91.000 TRP 357 1.040 -2.706 38.727 27.865 -99.200 -91.000 TRP6 357 1.020 -4.922 39.466 28.246 -99.200 -91.000 TYR 369 0.840 10.659 34.939 29.218 -99.200 -91.000 TYR 394 0.840 23.733 65.770 31.008 -99.200 -91.000 TYR 402 0.840 18.374 71.219 32.339 -99.200 -91.000 TYR 419 0.840 7.603 69.240 38.027 -99.200 -91.000 PHE 443 1.000 7.400 70.781 33.431 -99.200 -91.000 TYR 503 0.840 9.447 69.801 5.464 -99.200 -91.000 TRP 516 1.040 16.101 70.411 7.694 -99.200 -91.000 TRP6 516 1.020 14.734 71.210 5.931 -99.200 -91.000 TRP 526 1.040 18.290 57.747 8.219 -99.200 -91.000 TRP6 526 1.020 16.447 57.215 6.834 -99.200 -91.000 TYR 528 0.840 23.608 48.397 7.232 -99.200 -91.000 TYR 537 0.840 9.713 58.318 10.909 -99.200 -91.000 TYR 545 0.840 8.272 55.475 -6.558 -99.200 -91.000 TRP 558 1.040 6.595 51.392 -0.194 -99.200 -91.000 TRP6 558 1.020 5.625 53.040 -1.591 -99.200 -91.000 TRP 568 1.040 19.588 51.179 1.279 -99.200 -91.000 TRP6 568 1.020 19.729 52.747 -0.485 -99.200 -91.000 TYR 588 0.840 19.165 66.106 -9.212 -99.200 -91.000 TRP 601 1.040 24.578 60.428 -11.164 -99.200 -91.000 TRP6 601 1.020 22.728 61.621 -12.032 -99.200 -91.000 TRP 611 1.040 26.123 59.324 1.644 -99.200 -91.000 TRP6 611 1.020 24.595 61.107 1.936 -99.200 -91.000