============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 5 0.840 9.006 -14.067 -6.559 -99.200 -91.000 PHE 9 1.000 18.633 -5.417 -11.340 -99.200 -91.000 HIS 14 0.900 13.470 6.980 -1.366 -99.200 -91.000 PHE 23 1.000 7.103 -3.768 -9.539 -99.200 -91.000 TRP 29 1.040 8.232 4.507 -15.785 -99.200 -91.000 TRP6 29 1.020 10.544 4.702 -16.251 -99.200 -91.000 TRP 42 1.040 13.583 3.556 -7.386 -99.200 -91.000 TRP6 42 1.020 15.808 3.927 -6.680 -99.200 -91.000 TYR 45 0.840 10.320 -4.887 -16.970 -99.200 -91.000 PHE 49 1.000 17.488 8.479 -9.428 -99.200 -91.000 HIS 56 0.900 3.713 15.516 -0.416 -99.200 -91.000 TRP 65 1.040 2.870 3.926 -10.266 -99.200 -91.000 TRP6 65 1.020 4.225 5.137 -11.788 -99.200 -91.000 TRP 84 1.040 3.913 14.151 -6.842 -99.200 -91.000 TRP6 84 1.020 5.201 16.045 -6.255 -99.200 -91.000 HIS 98 0.900 -7.568 13.497 4.625 -99.200 -91.000 TYR 101 0.840 1.234 13.024 11.319 -99.200 -91.000 PHE 103 1.000 -0.261 5.250 7.846 -99.200 -91.000 PHE 107 1.000 -4.209 8.740 -9.515 -99.200 -91.000 PHE 119 1.000 -1.669 8.664 12.198 -99.200 -91.000 TRP 126 1.040 -8.750 13.957 -1.851 -99.200 -91.000 TRP6 126 1.020 -8.535 16.127 -0.924 -99.200 -91.000 HIS 140 0.900 -12.576 2.940 9.598 -99.200 -91.000 HIS 148 0.900 -7.324 -2.032 -3.507 -99.200 -91.000 PHE 149 1.000 -11.528 4.578 -5.528 -99.200 -91.000 TYR 161 0.840 -2.935 2.080 13.767 -99.200 -91.000 TRP 168 1.040 -16.096 3.366 3.381 -99.200 -91.000 TRP6 168 1.020 -17.360 4.557 4.984 -99.200 -91.000 PHE 189 1.000 -2.549 -3.558 2.524 -99.200 -91.000 PHE 192 1.000 -12.881 -3.832 -2.464 -99.200 -91.000 TYR 198 0.840 -12.997 -14.220 -2.508 -99.200 -91.000 TRP 211 1.040 -11.836 -10.755 6.994 -99.200 -91.000 TRP6 211 1.020 -13.354 -11.508 8.642 -99.200 -91.000 TYR 213 0.840 -16.859 -7.324 -0.252 -99.200 -91.000 TYR 222 0.840 -3.565 -16.271 3.338 -99.200 -91.000 HIS 225 0.900 2.609 -12.151 8.835 -99.200 -91.000 TYR 230 0.840 7.201 -0.426 12.342 -99.200 -91.000 PHE 233 1.000 1.827 -0.142 1.409 -99.200 -91.000 PHE 236 1.000 -5.662 -10.710 -2.756 -99.200 -91.000 TRP 243 1.040 3.089 -17.289 -5.474 -99.200 -91.000 TRP6 243 1.020 2.926 -19.636 -5.207 -99.200 -91.000 TYR 254 0.840 7.387 -14.562 6.894 -99.200 -91.000 TRP 256 1.040 1.759 -16.939 4.458 -99.200 -91.000 TRP6 256 1.020 2.223 -14.627 4.649 -99.200 -91.000 HIS 270 0.900 14.594 -5.255 2.090 -99.200 -91.000 HIS 280 0.900 6.234 -6.177 -13.764 -99.200 -91.000 TRP 300 1.040 13.224 -9.466 -3.396 -99.200 -91.000 TRP6 300 1.020 14.880 -10.610 -2.129 -99.200 -91.000