============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 1 1.000 22.742 25.189 -13.628 -99.200 -91.000 HIS 30 0.900 20.173 29.234 24.700 -99.200 -91.000 PHE 37 1.000 21.814 48.310 22.675 -99.200 -91.000 HIS 38 0.900 22.390 54.869 14.647 -99.200 -91.000 HIS 42 0.900 32.531 47.691 25.291 -99.200 -91.000 PHE 44 1.000 26.187 45.505 25.444 -99.200 -91.000 TYR 47 0.840 21.546 32.628 24.155 -99.200 -91.000 HIS 50 0.900 6.531 34.424 24.769 -99.200 -91.000 PHE 70 1.000 24.481 51.173 26.080 -99.200 -91.000 HIS 76 0.900 15.588 53.979 17.257 -99.200 -91.000 PHE 77 1.000 17.573 46.214 20.218 -99.200 -91.000 PHE 82 1.000 25.399 34.048 11.748 -99.200 -91.000 HIS 83 0.900 17.463 27.163 13.235 -99.200 -91.000 TRP 90 1.040 14.698 41.278 14.973 -99.200 -91.000 TRP6 90 1.020 15.618 39.140 15.410 -99.200 -91.000 HIS 94 0.900 10.022 48.410 18.535 -99.200 -91.000 HIS 104 0.900 16.849 33.189 34.768 -99.200 -91.000 TYR 107 0.840 16.407 43.378 28.209 -99.200 -91.000 TYR 117 0.840 16.747 31.891 4.936 -99.200 -91.000 HIS 118 0.900 23.689 37.263 2.845 -99.200 -91.000 PHE 124 1.000 34.651 32.287 5.503 -99.200 -91.000 HIS 142 0.900 60.448 30.302 -25.563 -99.200 -91.000 PHE 164 1.000 48.727 26.908 -13.936 -99.200 -91.000 TYR 178 0.840 55.969 30.376 -19.885 -99.200 -91.000 PHE 181 1.000 47.369 35.244 -17.597 -99.200 -91.000 HIS 197 0.900 57.727 35.266 -6.828 -99.200 -91.000 HIS 199 0.900 55.848 25.925 -2.848 -99.200 -91.000 TYR 200 0.840 53.547 19.418 -6.034 -99.200 -91.000 PHE 208 1.000 49.222 27.371 -4.600 -99.200 -91.000 PHE 213 1.000 48.950 40.999 -15.860 -99.200 -91.000 HIS 214 0.900 57.782 40.807 -21.669 -99.200 -91.000 PHE 227 1.000 38.517 40.763 -12.589 -99.200 -91.000 TYR 229 0.840 37.182 51.644 -8.472 -99.200 -91.000 PHE 238 1.000 33.070 38.025 2.918 -99.200 -91.000 TYR 243 0.840 25.764 42.196 1.902 -99.200 -91.000