============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 116.064 67.946 -21.065 -99.200 -91.000 TYR 4 0.840 108.145 64.189 -9.507 -99.200 -91.000 TRP 6 1.040 102.687 66.502 -11.361 -99.200 -91.000 TRP6 6 1.020 103.207 64.754 -9.857 -99.200 -91.000 HIS 33 0.900 101.641 77.978 24.509 -99.200 -91.000 HIS 34 0.900 96.862 71.012 23.851 -99.200 -91.000 TYR 38 0.840 101.992 71.878 10.674 -99.200 -91.000 PHE 54 1.000 112.864 71.391 -9.616 -99.200 -91.000 HIS 63 0.900 137.091 72.220 -12.086 -99.200 -91.000 TYR 64 0.840 129.344 65.352 -13.442 -99.200 -91.000 HIS 95 0.900 103.774 46.586 11.828 -99.200 -91.000 PHE 101 1.000 101.696 41.878 -8.556 -99.200 -91.000 TYR 103 0.840 104.076 38.987 -2.011 -99.200 -91.000 HIS 118 0.900 105.037 39.102 -7.044 -99.200 -91.000 HIS 120 0.900 113.143 32.276 -6.179 -99.200 -91.000 TRP 123 1.040 116.828 37.430 -9.733 -99.200 -91.000 TRP6 123 1.020 118.017 39.273 -8.859 -99.200 -91.000 PHE 145 1.000 107.166 68.844 9.432 -99.200 -91.000 PHE 158 1.000 105.164 52.883 -1.549 -99.200 -91.000 TYR 172 0.840 121.723 45.065 3.137 -99.200 -91.000 TYR 187 0.840 128.291 56.476 3.557 -99.200 -91.000 PHE 189 1.000 123.305 58.652 5.683 -99.200 -91.000 TYR 191 0.840 132.384 59.436 10.349 -99.200 -91.000 PHE 199 1.000 135.242 63.816 9.195 -99.200 -91.000 TRP 204 1.040 136.393 74.911 13.709 -99.200 -91.000 TRP6 204 1.020 135.044 75.783 11.984 -99.200 -91.000 PHE 213 1.000 130.472 75.710 1.852 -99.200 -91.000 TYR 215 0.840 124.480 74.089 -2.354 -99.200 -91.000 PHE 220 1.000 120.618 65.653 -3.989 -99.200 -91.000 TYR 236 0.840 124.535 52.236 -7.936 -99.200 -91.000 TYR 257 0.840 117.181 51.677 -8.722 -99.200 -91.000 TYR 272 0.840 107.105 58.044 -16.920 -99.200 -91.000 TYR 292 0.840 132.789 62.628 -2.485 -99.200 -91.000 PHE 335 1.000 129.808 74.170 -3.065 -99.200 -91.000 TYR 342 0.840 129.022 70.674 -11.670 -99.200 -91.000 TYR 354 0.840 134.297 83.119 8.701 -99.200 -91.000 HIS 370 0.900 132.834 72.042 31.157 -99.200 -91.000 TYR 378 0.840 134.654 70.252 21.670 -99.200 -91.000 TYR 379 0.840 126.109 68.498 23.906 -99.200 -91.000 TRP 393 1.040 100.481 62.805 15.992 -99.200 -91.000 TRP6 393 1.020 99.211 64.498 14.934 -99.200 -91.000 HIS 398 0.900 99.936 53.644 21.233 -99.200 -91.000 TRP 404 1.040 108.869 57.961 22.017 -99.200 -91.000 TRP6 404 1.020 110.073 56.603 23.524 -99.200 -91.000 TYR 411 0.840 119.617 65.052 18.091 -99.200 -91.000 TRP 416 1.040 117.477 68.982 23.161 -99.200 -91.000 TRP6 416 1.020 116.647 67.240 21.792 -99.200 -91.000 HIS 424 0.900 105.630 63.046 28.170 -99.200 -91.000 PHE 425 1.000 107.729 60.013 24.694 -99.200 -91.000 PHE 426 1.000 113.005 54.870 30.105 -99.200 -91.000 TYR 444 0.840 123.224 57.732 10.757 -99.200 -91.000 TYR 448 0.840 118.755 50.141 13.347 -99.200 -91.000 HIS 463 0.900 125.255 59.538 22.042 -99.200 -91.000 PHE 468 1.000 124.322 56.549 30.358 -99.200 -91.000 HIS 471 0.90