============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 6 1.000 85.692 126.178 20.000 -99.200 -91.000 HIS 10 0.900 81.920 134.339 24.327 -99.200 -91.000 PHE 13 1.000 73.728 121.200 29.418 -99.200 -91.000 PHE 22 1.000 87.142 106.172 35.155 -99.200 -91.000 TYR 30 0.840 82.780 129.460 21.071 -99.200 -91.000 HIS 48 0.900 87.323 109.734 40.100 -99.200 -91.000 HIS 53 0.900 90.136 108.591 35.832 -99.200 -91.000 PHE 57 1.000 89.352 115.172 28.269 -99.200 -91.000 HIS 69 0.900 89.703 108.406 7.157 -99.200 -91.000 TYR 75 0.840 91.445 119.587 18.526 -99.200 -91.000 TYR 80 0.840 93.165 125.728 28.205 -99.200 -91.000 TYR 88 0.840 74.783 117.713 17.483 -99.200 -91.000 TYR 91 0.840 70.665 112.504 10.833 -99.200 -91.000 TYR 97 0.840 70.926 106.534 10.918 -99.200 -91.000 HIS 101 0.900 66.364 106.166 10.720 -99.200 -91.000 HIS 107 0.900 71.644 91.740 4.289 -99.200 -91.000 TYR 113 0.840 75.656 103.197 7.392 -99.200 -91.000 TYR 123 0.840 94.252 109.118 9.291 -99.200 -91.000 TYR 129 0.840 97.488 107.969 17.124 -99.200 -91.000 HIS 131 0.900 88.442 103.164 19.158 -99.200 -91.000 PHE 152 1.000 89.189 108.379 17.791 -99.200 -91.000 PHE 171 1.000 80.225 89.411 27.802 -99.200 -91.000 TRP 172 1.040 81.919 95.019 21.146 -99.200 -91.000 TRP6 172 1.020 80.139 94.752 22.699 -99.200 -91.000 TYR 173 0.840 88.855 94.354 26.248 -99.200 -91.000 PHE 183 1.000 93.582 95.924 25.331 -99.200 -91.000 TRP 190 1.040 87.992 89.353 19.105 -99.200 -91.000 TRP6 190 1.020 88.427 87.026 18.979 -99.200 -91.000 PHE 192 1.000 85.547 95.451 10.637 -99.200 -91.000 TYR 197 0.840 76.672 88.961 16.558 -99.200 -91.000 PHE 200 1.000 75.673 92.544 7.582 -99.200 -91.000 TYR 202 0.840 69.647 95.304 9.981 -99.200 -91.000 PHE 213 1.000 81.066 86.032 23.015 -99.200 -91.000 PHE 228 1.000 89.393 84.207 35.946 -99.200 -91.000 HIS 229 0.900 82.914 79.729 33.905 -99.200 -91.000 TYR 251 0.840 79.243 83.423 11.074 -99.200 -91.000 TRP 258 1.040 84.885 87.635 15.862 -99.200 -91.000 TRP6 258 1.020 82.716 86.875 15.304 -99.200 -91.000 PHE 268 1.000 91.027 97.461 11.395 -99.200 -91.000