============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 12 1.040 -15.572 29.794 22.603 -99.200 -91.000 TRP6 12 1.020 -13.923 29.458 20.951 -99.200 -91.000 TRP 14 1.040 -11.418 25.268 24.771 -99.200 -91.000 TRP6 14 1.020 -12.046 24.215 22.762 -99.200 -91.000 TYR 20 0.840 -9.919 32.281 48.141 -99.200 -91.000 HIS 24 0.900 -14.490 34.173 36.733 -99.200 -91.000 TRP 35 1.040 -4.438 16.338 35.901 -99.200 -91.000 TRP6 35 1.020 -3.240 17.372 37.654 -99.200 -91.000 HIS 41 0.900 -1.702 36.100 37.116 -99.200 -91.000 PHE 43 1.000 -5.388 28.969 41.119 -99.200 -91.000 HIS 47 0.900 -6.800 34.027 47.667 -99.200 -91.000 TYR 51 0.840 -8.168 29.205 44.888 -99.200 -91.000 HIS 58 0.900 -23.797 31.110 27.014 -99.200 -91.000 TYR 63 0.840 -29.703 24.724 37.776 -99.200 -91.000 HIS 78 0.900 7.443 25.792 35.626 -99.200 -91.000 TYR 81 0.840 3.926 33.014 39.943 -99.200 -91.000 PHE 101 1.000 -13.581 14.771 28.803 -99.200 -91.000 TYR 104 0.840 -24.193 22.209 26.218 -99.200 -91.000 PHE 117 1.000 0.325 27.328 17.895 -99.200 -91.000 HIS 122 0.900 -6.638 37.438 12.279 -99.200 -91.000 TRP 128 1.040 -17.955 34.030 31.834 -99.200 -91.000 TRP6 128 1.020 -16.856 31.955 32.038 -99.200 -91.000 HIS 130 0.900 -13.110 44.371 35.681 -99.200 -91.000 TYR 159 0.840 3.383 45.655 26.560 -99.200 -91.000 HIS 168 0.900 4.176 47.002 31.676 -99.200 -91.000 PHE 169 1.000 12.338 41.210 27.797 -99.200 -91.000 TYR 179 0.840 -7.320 43.151 16.599 -99.200 -91.000 TRP 202 1.040 -10.990 25.320 17.538 -99.200 -91.000 TRP6 202 1.020 -10.769 27.655 17.324 -99.200 -91.000 TYR 203 0.840 -3.066 21.954 17.651 -99.200 -91.000 TRP 210 1.040 2.334 39.808 31.412 -99.200 -91.000 TRP6 210 1.020 3.275 41.705 30.378 -99.200 -91.000 TYR 223 0.840 -3.250 36.137 25.425 -99.200 -91.000 TYR 229 0.840 5.851 27.329 31.179 -99.200 -91.000 TRP 232 1.040 5.615 21.385 35.380 -99.200 -91.000 TRP6 232 1.020 3.625 22.628 35.578 -99.200 -91.000