============================================================================= 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. PHE 8 1.000 58.875 77.534 65.940 -99.200 -91.000 PHE 24 1.000 62.224 76.249 60.012 -99.200 -91.000 PHE 32 1.000 59.926 87.116 67.364 -99.200 -91.000 PHE 64 1.000 61.631 89.812 85.954 -99.200 -91.000 PHE 67 1.000 64.587 88.430 94.451 -99.200 -91.000 PHE 102 1.000 64.131 82.322 87.663 -99.200 -91.000 HIS 111 0.900 55.107 80.260 99.654 -99.200 -91.000 PHE 117 1.000 55.647 93.418 98.699 -99.200 -91.000 PHE 122 1.000 53.087 89.466 89.783 -99.200 -91.000 PHE 127 1.000 52.882 100.928 83.025 -99.200 -91.000 HIS 131 0.900 51.431 101.304 78.578 -99.200 -91.000 PHE 137 1.000 51.370 85.885 89.628 -99.200 -91.000 PHE 146 1.000 59.083 75.264 98.428 -99.200 -91.000 TYR 147 0.840 56.230 83.004 96.609 -99.200 -91.000 PHE 171 1.000 51.930 70.829 77.680 -99.200 -91.000 TRP 172 1.040 61.762 71.608 82.060 -99.200 -91.000 TRP6 172 1.020 62.658 69.444 81.714 -99.200 -91.000 HIS 173 0.900 59.886 75.123 84.424 -99.200 -91.000 TRP 175 1.040 60.402 67.986 85.568 -99.200 -91.000 TRP6 175 1.020 60.859 65.689 85.187 -99.200 -91.000 PHE 183 1.000 47.917 73.385 80.296 -99.200 -91.000 TYR 189 0.840 41.687 84.477 86.763 -99.200 -91.000 HIS 192 0.900 52.995 82.253 75.863 -99.200 -91.000 HIS 194 0.900 57.274 79.571 77.885 -99.200 -91.000 TYR 212 0.840 54.232 67.619 74.527 -99.200 -91.000 PHE 216 1.000 48.656 69.871 72.830 -99.200 -91.000 TYR 223 0.840 45.793 78.781 75.760 -99.200 -91.000 TYR 226 0.840 49.825 83.606 69.788 -99.200 -91.000 PHE 229 1.000 57.827 74.124 69.076 -99.200 -91.000 TRP 252 1.040 44.595 71.387 68.736 -99.200 -91.000 TRP6 252 1.020 44.527 72.377 70.854 -99.200 -91.000