============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TYR 5 0.840 15.988 14.026 52.991 -99.200 -91.000 PHE 16 1.000 10.619 9.477 36.888 -99.200 -91.000 HIS 21 0.900 8.518 19.313 29.515 -99.200 -91.000 TYR 23 0.840 15.428 10.763 27.816 -99.200 -91.000 HIS 25 0.900 17.208 15.608 32.260 -99.200 -91.000 HIS 28 0.900 18.703 18.629 43.969 -99.200 -91.000 PHE 54 1.000 -13.976 9.963 30.425 -99.200 -91.000 PHE 56 1.000 -9.860 16.638 22.269 -99.200 -91.000 HIS 57 0.900 -11.969 7.776 21.248 -99.200 -91.000 HIS 61 0.900 -2.753 14.203 29.385 -99.200 -91.000 PHE 64 1.000 4.286 10.261 38.993 -99.200 -91.000 HIS 66 0.900 0.532 19.592 35.031 -99.200 -91.000 TYR 71 0.840 11.943 17.910 39.138 -99.200 -91.000 PHE 81 1.000 15.305 32.401 36.213 -99.200 -91.000 TYR 85 0.840 19.778 35.641 32.545 -99.200 -91.000 TRP 95 1.040 18.189 31.339 40.806 -99.200 -91.000 TRP6 95 1.020 15.986 30.908 41.528 -99.200 -91.000 HIS 110 0.900 1.593 21.996 39.969 -99.200 -91.000 HIS 114 0.900 -5.819 19.547 40.726 -99.200 -91.000 TYR 117 0.840 -13.438 11.212 36.591 -99.200 -91.000 HIS 119 0.900 -14.843 22.593 36.982 -99.200 -91.000 PHE 121 1.000 -14.703 14.203 44.976 -99.200 -91.000 HIS 123 0.900 -18.052 23.357 40.480 -99.200 -91.000 PHE 125 1.000 -19.030 14.380 46.920 -99.200 -91.000 HIS 129 0.900 -7.743 22.604 42.735 -99.200 -91.000 TYR 145 0.840 4.989 17.573 58.839 -99.200 -91.000 PHE 155 1.000 12.210 22.896 52.286 -99.200 -91.000 TYR 167 0.840 10.077 31.361 49.841 -99.200 -91.000 TYR 187 0.840 -2.514 24.160 32.356 -99.200 -91.000 TYR 193 0.840 2.492 13.480 22.420 -99.200 -91.000 PHE 194 1.000 -0.053 12.374 26.585 -99.200 -91.000 TYR 199 0.840 -3.847 24.929 13.812 -99.200 -91.000 PHE 202 1.000 3.992 27.008 24.975 -99.200 -91.000 TYR 214 0.840 11.161 41.773 37.460 -99.200 -91.000 PHE 220 1.000 8.908 35.294 30.234 -99.200 -91.000 HIS 226 0.900 6.814 39.512 17.348 -99.200 -91.000 TYR 231 0.840 1.987 31.225 27.683 -99.200 -91.000 TYR 236 0.840 -8.667 32.146 20.803 -99.200 -91.000 TYR 239 0.840 -7.703 29.245 28.248 -99.200 -91.000 TYR 243 0.840 -7.483 23.339 28.559 -99.200 -91.000 PHE 244 1.000 -13.059 28.108 28.710 -99.200 -91.000 HIS 245 0.900 -14.771 20.519 21.350 -99.200 -91.000 HIS 257 0.900 -27.290 17.323 35.457 -99.200 -91.000 HIS 260 0.900 -25.395 17.883 41.729 -99.200 -91.000 PHE 266 1.000 -25.275 7.933 52.059 -99.200 -91.000 PHE 271 1.000 -37.290 7.980 46.026 -99.200 -91.000 TYR 273 0.840 -29.600 -1.937 46.434 -99.200 -91.000 PHE 283 1.000 -14.766 12.262 50.155 -99.200 -91.000 PHE 284 1.000 -22.462 9.452 47.778 -99.200 -91.000 PHE 288 1.000 -14.292 16.081 52.771 -99.200 -91.000 TYR 293 0.840 -9.298 14.877 48.452 -99.200 -91.000 TYR 304 0.840 -17.021 2.996 44.738 -99.200 -91.000 PHE 305 1.000 -18.653 7.555 38.570 -99.200 -91.000 TRP 308 1.040 -23.222 3.755 41.760 -99.200 -91.000 TRP6 308 1.020 -22.409 5.967 41.903 -99.200 -91.000 PHE 323 1.000 -18.138 9.334 33.710 -99.200 -91.000 PHE 334 1.000 -28.977 30.457 26.343 -99.200 -91.000 TYR 346 0.840 -42.773 24.763 23.135 -99.200 -91.000 PHE 356 1.000 -34.307 11.283 27.124 -99.200 -91.000 TYR 360 0.840 -31.806 14.081 38.413 -99.200 -91.000 TYR 361 0.840 -31.833 11.844 31.331 -99.200 -91.000 TYR 370 0.840 -1.647 38.837 29.947 -99.200 -91.000 PHE 372 1.000 -4.115 46.569 30.541 -99.200 -91.000 TYR 373 0.840 -1.794 48.341 35.805 -99.200 -91.000 PHE 410 1.000 -31.747 23.603 26.596 -99.200 -91.000 TYR 411 0.840 -24.249 21.879 28.191 -99.200 -91.000 PHE 412 1.000 -30.085 19.758 22.736 -99.200 -91.000 PHE 419 1.000 -43.696 6.421 17.225 -99.200 -91.000 TYR 423 0.840 -37.978 11.712 19.622 -99.200 -91.000 PHE 426 1.000 -34.990 19.631 21.572 -99.200 -91.000 TYR 429 0.840 -39.262 25.789 18.540 -99.200 -91.000 HIS 431 0.900 -30.169 26.001 10.301 -99.200 -91.000