============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 1 1.000 60.204 54.856 41.936 -99.200 -91.000 TYR 18 0.840 45.047 73.938 33.097 -99.200 -91.000 PHE 20 1.000 36.163 75.246 40.603 -99.200 -91.000 HIS 50 0.900 40.245 77.768 51.863 -99.200 -91.000 TYR 54 0.840 33.896 68.720 50.256 -99.200 -91.000 TYR 66 0.840 59.240 82.872 35.516 -99.200 -91.000 HIS 70 0.900 62.933 71.922 41.206 -99.200 -91.000 PHE 100 1.000 54.266 83.020 25.245 -99.200 -91.000 PHE 112 1.000 59.411 72.574 31.701 -99.200 -91.000 PHE 116 1.000 58.050 75.514 27.870 -99.200 -91.000 TYR 128 0.840 58.159 78.652 14.196 -99.200 -91.000 TRP 131 1.040 60.314 73.409 18.013 -99.200 -91.000 TRP6 131 1.020 60.831 74.015 15.781 -99.200 -91.000 PHE 133 1.000 61.320 83.139 21.597 -99.200 -91.000 PHE 153 1.000 32.162 71.813 12.590 -99.200 -91.000 PHE 161 1.000 22.780 66.875 11.953 -99.200 -91.000 HIS 176 0.900 41.823 79.550 19.124 -99.200 -91.000 TRP 184 1.040 31.195 72.013 6.842 -99.200 -91.000 TRP6 184 1.020 29.481 71.510 8.405 -99.200 -91.000 HIS 186 0.900 35.906 63.415 10.962 -99.200 -91.000 PHE 212 1.000 33.976 78.248 9.848 -99.200 -91.000 TYR 220 0.840 32.105 90.357 18.036 -99.200 -91.000 TYR 230 0.840 35.400 83.318 32.396 -99.200 -91.000 TYR 231 0.840 33.098 79.280 33.435 -99.200 -91.000 PHE 245 1.000 50.768 65.383 33.603 -99.200 -91.000 TYR 262 0.840 47.188 67.921 7.360 -99.200 -91.000 TYR 268 0.840 54.502 74.278 17.180 -99.200 -91.000 PHE 296 1.000 46.168 72.786 7.291 -99.200 -91.000 HIS 298 0.900 43.949 82.679 2.973 -99.200 -91.000