============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 6 0.900 22.550 64.240 18.493 -99.200 -91.000 HIS 32 0.900 -0.725 47.626 15.368 -99.200 -91.000 TRP 36 1.040 -6.786 49.287 13.118 -99.200 -91.000 TRP6 36 1.020 -5.090 48.360 11.741 -99.200 -91.000 TYR 37 0.840 -4.228 48.499 18.808 -99.200 -91.000 PHE 40 1.000 -1.914 52.025 24.068 -99.200 -91.000 TYR 43 0.840 4.036 66.897 26.534 -99.200 -91.000 TRP 48 1.040 6.642 56.093 30.951 -99.200 -91.000 TRP6 48 1.020 7.285 56.525 33.174 -99.200 -91.000 TRP 53 1.040 10.198 52.834 27.736 -99.200 -91.000 TRP6 53 1.020 9.698 51.218 26.103 -99.200 -91.000 PHE 58 1.000 5.752 57.501 19.046 -99.200 -91.000 TYR 63 0.840 -1.416 49.800 9.077 -99.200 -91.000 TYR 69 0.840 -4.449 60.924 4.405 -99.200 -91.000 TYR 92 0.840 16.389 64.472 15.648 -99.200 -91.000 TRP 97 1.040 1.694 57.142 1.753 -99.200 -91.000 TRP6 97 1.020 -0.210 58.529 1.924 -99.200 -91.000 HIS 98 0.900 2.955 51.083 8.554 -99.200 -91.000 TYR 108 0.840 -4.640 54.028 -1.714 -99.200 -91.000 PHE 115 1.000 0.477 62.579 5.293 -99.200 -91.000 PHE 116 1.000 4.973 61.807 2.927 -99.200 -91.000 TYR 123 0.840 3.967 69.575 11.500 -99.200 -91.000 TYR 126 0.840 8.922 73.508 13.877 -99.200 -91.000 TYR 131 0.840 9.267 65.337 5.528 -99.200 -91.000 TRP 144 1.040 15.528 51.094 -6.526 -99.200 -91.000 TRP6 144 1.020 14.776 52.298 -4.633 -99.200 -91.000 TYR 151 0.840 5.573 56.651 -3.679 -99.200 -91.000 TRP 175 1.040 5.953 42.333 3.145 -99.200 -91.000 TRP6 175 1.020 6.296 40.213 2.212 -99.200 -91.000 HIS 180 0.900 19.143 42.711 -2.593 -99.200 -91.000 HIS 181 0.900 17.449 43.557 -6.041 -99.200 -91.000 TYR 194 0.840 18.278 54.070 -0.701 -99.200 -91.000 PHE 196 1.000 16.902 44.603 6.726 -99.200 -91.000 HIS 197 0.900 10.385 48.465 7.583 -99.200 -91.000 PHE 198 1.000 15.613 43.223 12.700 -99.200 -91.000 TYR 199 0.840 7.990 41.130 12.385 -99.200 -91.000 HIS 203 0.900 12.800 38.755 8.239 -99.200 -91.000 TYR 213 0.840 25.635 44.438 -2.987 -99.200 -91.000 PHE 222 1.000 15.751 55.719 10.997 -99.200 -91.000 TRP 226 1.040 13.922 46.812 15.647 -99.200 -91.000 TRP6 226 1.020 14.110 45.289 17.435 -99.200 -91.000 PHE 238 1.000 11.042 33.093 18.245 -99.200 -91.000 TRP 245 1.040 18.316 40.539 13.243 -99.200 -91.000 TRP6 245 1.020 18.807 41.471 11.120 -99.200 -91.000 PHE 248 1.000 23.716 43.978 10.604 -99.200 -91.000 TRP 256 1.040 17.538 50.229 17.073 -99.200 -91.000 TRP6 256 1.020 16.049 50.064 18.895 -99.200 -91.000 TRP 259 1.040 4.634 46.527 14.428 -99.200 -91.000 TRP6 259 1.020 3.621 48.370 13.359 -99.200 -91.000 HIS 263 0.900 -4.561 47.991 24.901 -99.200 -91.000 TRP 281 1.040 2.930 52.353 29.992 -99.200 -91.000 TRP6 281 1.020 4.208 53.109 28.195 -99.200 -91.000 PHE 292 1.000 15.988 42.466 23.739 -99.200 -91.000