============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 6 0.900 51.145 59.243 89.581 -99.200 -91.000 HIS 7 0.900 49.135 50.060 86.184 -99.200 -91.000 HIS 14 0.900 42.304 51.260 93.500 -99.200 -91.000 PHE 15 1.000 47.144 41.960 95.899 -99.200 -91.000 TYR 22 0.840 46.137 35.686 105.129 -99.200 -91.000 TRP 40 1.040 65.685 48.619 112.027 -99.200 -91.000 TRP6 40 1.020 67.316 48.654 110.333 -99.200 -91.000 TRP 51 1.040 59.676 50.827 116.414 -99.200 -91.000 TRP6 51 1.020 58.734 52.398 114.907 -99.200 -91.000 PHE 53 1.000 57.892 47.113 114.327 -99.200 -91.000 PHE 68 1.000 41.402 33.932 126.104 -99.200 -91.000 TRP 70 1.040 36.684 40.522 118.749 -99.200 -91.000 TRP6 70 1.020 36.254 41.801 116.807 -99.200 -91.000 TYR 74 0.840 37.599 31.900 109.000 -99.200 -91.000 HIS 81 0.900 56.209 34.161 107.520 -99.200 -91.000 PHE 82 1.000 48.536 36.707 113.627 -99.200 -91.000 HIS 90 0.900 55.083 53.130 133.204 -99.200 -91.000 TYR 93 0.840 59.366 65.044 131.805 -99.200 -91.000 TYR 120 0.840 62.829 65.223 122.953 -99.200 -91.000 PHE 123 1.000 55.719 65.756 121.875 -99.200 -91.000 PHE 136 1.000 50.487 50.547 125.218 -99.200 -91.000 TRP 138 1.040 53.763 59.950 121.586 -99.200 -91.000 TRP6 138 1.020 55.890 59.774 122.600 -99.200 -91.000 TYR 144 0.840 47.582 51.440 115.308 -99.200 -91.000 PHE 164 1.000 44.884 41.904 119.998 -99.200 -91.000 HIS 165 0.900 40.352 40.995 127.510 -99.200 -91.000 TYR 166 0.840 44.834 45.454 121.912 -99.200 -91.000 HIS 171 0.900 47.973 39.933 132.181 -99.200 -91.000 HIS 176 0.900 53.532 30.598 126.175 -99.200 -91.000 TYR 193 0.840 51.984 34.921 98.661 -99.200 -91.000 HIS 200 0.900 32.860 44.026 100.491 -99.200 -91.000