============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 15 1.040 -14.134 95.292 59.638 -99.200 -91.000 TRP6 15 1.020 -12.297 96.756 59.373 -99.200 -91.000 TYR 18 0.840 -10.496 97.387 47.638 -99.200 -91.000 PHE 33 1.000 5.685 84.312 39.863 -99.200 -91.000 PHE 39 1.000 3.523 93.700 51.445 -99.200 -91.000 HIS 44 0.900 -0.384 109.642 43.610 -99.200 -91.000 PHE 50 1.000 3.946 96.277 46.714 -99.200 -91.000 PHE 51 1.000 3.160 88.102 44.157 -99.200 -91.000 HIS 62 0.900 12.143 73.815 39.057 -99.200 -91.000 TYR 73 0.840 17.102 79.214 44.446 -99.200 -91.000 TYR 88 0.840 2.605 83.835 31.624 -99.200 -91.000 PHE 92 1.000 13.038 91.708 40.967 -99.200 -91.000 TRP 97 1.040 16.084 85.920 53.031 -99.200 -91.000 TRP6 97 1.020 16.107 86.972 55.157 -99.200 -91.000 HIS 103 0.900 3.043 106.198 45.736 -99.200 -91.000 TRP 108 1.040 4.384 102.091 44.204 -99.200 -91.000 TRP6 108 1.020 3.088 101.215 45.980 -99.200 -91.000 TYR 126 0.840 10.799 107.671 46.552 -99.200 -91.000 TRP 137 1.040 20.433 95.673 65.343 -99.200 -91.000 TRP6 137 1.020 18.582 95.846 63.883 -99.200 -91.000 PHE 157 1.000 7.737 107.750 60.212 -99.200 -91.000 TYR 171 0.840 12.145 93.458 69.886 -99.200 -91.000 TYR 192 0.840 6.900 95.764 75.860 -99.200 -91.000 HIS 193 0.900 10.003 87.767 69.811 -99.200 -91.000 TYR 194 0.840 7.234 95.573 70.038 -99.200 -91.000 TYR 200 0.840 -3.431 101.849 62.535 -99.200 -91.000 TRP 214 1.040 10.531 85.282 75.036 -99.200 -91.000 TRP6 214 1.020 11.532 87.284 75.794 -99.200 -91.000 HIS 215 0.900 7.865 86.799 77.088 -99.200 -91.000 TRP 221 1.040 0.007 98.667 72.247 -99.200 -91.000 TRP6 221 1.020 0.815 100.797 72.882 -99.200 -91.000 PHE 224 1.000 6.697 104.651 64.621 -99.200 -91.000 TYR 230 0.840 10.577 103.952 71.930 -99.200 -91.000 TYR 234 0.840 3.170 92.465 74.766 -99.200 -91.000 PHE 240 1.000 -6.354 86.105 76.203 -99.200 -91.000 PHE 267 1.000 -6.093 93.253 60.651 -99.200 -91.000 PHE 269 1.000 -6.923 98.927 60.917 -99.200 -91.000 TYR 271 0.840 -11.525 103.051 64.627 -99.200 -91.000 TRP 276 1.040 -13.466 97.982 64.411 -99.200 -91.000 TRP6 276 1.020 -15.086 96.309 64.027 -99.200 -91.000 PHE 289 1.000 -8.553 87.335 60.176 -99.200 -91.000 TRP 293 1.040 -16.490 98.182 68.739 -99.200 -91.000 TRP6 293 1.020 -14.580 99.572 68.744 -99.200 -91.000 TRP 298 1.040 -4.568 100.561 72.717 -99.200 -91.000 TRP6 298 1.020 -3.851 99.541 70.707 -99.200 -91.000 PHE 305 1.000 -17.074 89.377 71.368 -99.200 -91.000 TRP 317 1.040 -6.647 74.535 55.808 -99.200 -91.000 TRP6 317 1.020 -5.920 73.973 57.984 -99.200 -91.000 TYR 320 0.840 2.499 85.308 58.384 -99.200 -91.000 PHE 324 1.000 -5.765 97.209 52.028 -99.200 -91.000 HIS 327 0.900 -2.160 107.687 53.420 -99.200 -91.000 PHE 340 1.000 -9.938 92.567 57.459 -99.200 -91.000 TRP 341 1.040 -2.627 92.273 54.008 -99.200 -91.000 TRP6 341 1.020 -1.457 90.320 54.682 -99.200 -91.000 TRP 355 1.040 1.595 72.896 45.810 -99.200 -91.000 TRP6 355 1.020 -0.242 74.121 46.662 -99.200 -91.000 PHE 363 1.000 -13.612 90.785 53.951 -99.200 -91.000 TRP 373 1.040 -21.576 83.908 53.204 -99.200 -91.000 TRP6 373 1.020 -21.189 84.031 50.869 -99.200 -91.000 TRP 375 1.040 -16.729 86.532 50.801 -99.200 -91.000 TRP6 375 1.020 -17.503 87.693 52.716 -99.200 -91.000 PHE 383 1.000 -3.917 72.797 42.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================