============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 12 1.040 -6.261 51.655 2.501 -99.200 -91.000 TRP6 12 1.020 -4.624 50.010 2.917 -99.200 -91.000 TRP 14 1.040 -2.182 53.958 7.012 -99.200 -91.000 TRP6 14 1.020 -2.821 51.976 8.124 -99.200 -91.000 TYR 20 0.840 -0.629 77.099 -0.722 -99.200 -91.000 HIS 24 0.900 -5.139 65.630 -2.295 -99.200 -91.000 TRP 35 1.040 4.672 65.383 15.659 -99.200 -91.000 TRP6 35 1.020 5.895 67.086 14.585 -99.200 -91.000 HIS 41 0.900 7.649 65.964 -4.085 -99.200 -91.000 PHE 43 1.000 3.869 70.201 2.854 -99.200 -91.000 HIS 47 0.900 2.509 76.567 -2.424 -99.200 -91.000 TYR 51 0.840 1.093 73.958 2.465 -99.200 -91.000 HIS 58 0.900 -14.510 56.012 0.945 -99.200 -91.000 TYR 63 0.840 -20.484 66.961 6.899 -99.200 -91.000 HIS 78 0.900 16.677 64.833 6.409 -99.200 -91.000 TYR 81 0.840 13.249 68.917 -1.020 -99.200 -91.000 PHE 101 1.000 -4.501 58.349 17.335 -99.200 -91.000 TYR 104 0.840 -14.998 55.486 9.860 -99.200 -91.000 PHE 117 1.000 9.592 47.047 5.329 -99.200 -91.000 HIS 122 0.900 2.761 41.099 -4.671 -99.200 -91.000 TRP 128 1.040 -8.621 60.704 -2.060 -99.200 -91.000 TRP6 128 1.020 -7.547 60.976 0.022 -99.200 -91.000 HIS 130 0.900 -3.631 64.244 -12.445 -99.200 -91.000 TYR 159 0.840 12.893 55.123 -13.201 -99.200 -91.000 HIS 168 0.900 13.695 60.179 -14.713 -99.200 -91.000 PHE 169 1.000 21.782 56.510 -8.701 -99.200 -91.000 TYR 179 0.840 2.165 45.212 -10.525 -99.200 -91.000 TRP 202 1.040 -1.772 46.742 7.213 -99.200 -91.000 TRP6 202 1.020 -1.506 46.460 4.894 -99.200 -91.000 TYR 203 0.840 6.104 46.962 10.678 -99.200 -91.000 TRP 210 1.040 11.752 60.163 -7.560 -99.200 -91.000 TRP6 210 1.020 12.707 59.042 -9.395 -99.200 -91.000 TYR 223 0.840 6.125 54.275 -3.754 -99.200 -91.000 TYR 229 0.840 15.128 60.316 4.980 -99.200 -91.000 TRP 232 1.040 14.772 64.711 10.773 -99.200 -91.000 TRP6 232 1.020 12.799 64.872 9.495 -99.200 -91.000