============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 3 1.000 6.661 107.115 96.557 -99.200 -91.000 HIS 8 0.900 6.283 103.355 96.111 -99.200 -91.000 PHE 48 1.000 24.800 79.381 94.310 -99.200 -91.000 PHE 51 1.000 19.021 80.818 101.071 -99.200 -91.000 TYR 62 0.840 14.147 88.738 107.178 -99.200 -91.000 PHE 69 1.000 24.752 95.172 120.000 -99.200 -91.000 TRP 94 1.040 13.159 103.252 120.639 -99.200 -91.000 TRP6 94 1.020 10.918 103.488 121.417 -99.200 -91.000 HIS 112 0.900 32.877 100.322 101.889 -99.200 -91.000 HIS 115 0.900 39.450 99.357 99.395 -99.200 -91.000 HIS 118 0.900 46.757 98.042 103.143 -99.200 -91.000 HIS 121 0.900 51.458 102.890 106.165 -99.200 -91.000 TYR 134 0.840 52.504 99.661 95.544 -99.200 -91.000 PHE 173 1.000 41.368 106.774 106.791 -99.200 -91.000 TRP 184 1.040 39.496 112.669 100.349 -99.200 -91.000 TRP6 184 1.020 41.477 113.628 101.243 -99.200 -91.000 PHE 197 1.000 25.097 115.036 105.242 -99.200 -91.000 HIS 200 0.900 19.199 118.029 110.186 -99.200 -91.000 PHE 205 1.000 33.472 112.358 115.955 -99.200 -91.000 HIS 208 0.900 40.386 103.930 111.812 -99.200 -91.000 HIS 219 0.900 28.325 98.736 127.718 -99.200 -91.000 PHE 231 1.000 19.110 112.739 113.045 -99.200 -91.000 TYR 241 0.840 30.975 110.241 100.190 -99.200 -91.000 HIS 245 0.900 35.480 111.226 96.647 -99.200 -91.000 PHE 250 1.000 44.837 109.497 98.989 -99.200 -91.000 PHE 255 1.000 47.465 100.968 92.203 -99.200 -91.000 PHE 277 1.000 47.747 84.634 90.821 -99.200 -91.000 HIS 280 0.900 37.074 86.732 96.032 -99.200 -91.000 HIS 282 0.900 36.231 93.724 98.523 -99.200 -91.000 PHE 333 1.000 29.565 86.975 98.431 -99.200 -91.000 TYR 366 0.840 37.418 70.788 92.417 -99.200 -91.000 HIS 367 0.900 45.681 68.264 91.156 -99.200 -91.000 TYR 383 0.840 50.976 77.006 100.180 -99.200 -91.000 HIS 384 0.900 48.802 85.556 105.723 -99.200 -91.000 TYR 387 0.840 51.246 92.496 98.412 -99.200 -91.000 PHE 407 1.000 49.792 74.737 83.096 -99.200 -91.000 TYR 418 0.840 31.733 71.733 81.980 -99.200 -91.000 TRP 430 1.040 31.705 103.436 80.649 -99.200 -91.000 TRP6 430 1.020 32.103 104.983 78.886 -99.200 -91.000 PHE 475 1.000 16.110 80.759 92.232 -99.200 -91.000 HIS 480 0.900 22.595 92.509 91.433 -99.200 -91.000 PHE 493 1.000 23.879 107.466 81.509 -99.200 -91.000 TYR 518 0.840 18.711 93.229 77.480 -99.200 -91.000 PHE 526 1.000 21.736 110.871 76.851 -99.200 -91.000 PHE 544 1.000 27.171 104.383 79.550 -99.200 -91.000 HIS 545 0.900 31.962 97.764 86.252 -99.200 -91.000 PHE 575 1.000 22.481 109.205 91.423 -99.200 -91.000 TRP 593 1.040 27.815 105.743 101.704 -99.200 -91.000 TRP6 593 1.020 27.640 106.154 99.374 -99.200 -91.000 TRP 594 1.040 23.973 105.248 97.304 -99.200 -91.000 TRP6 594 1.020 24.665 106.967 95.805 -99.200 -91.000 HIS 602 0.900 15.249 97.973 95.149 -99.200 -91.000 TYR 616 0.840 9.590 99.498 107.199 -99.200 -91.000 TYR 627 0.840 19.457 113.043 107.556 -99.200 -91.000 TYR 630 0.840 12.171 107.929 99.336 -99.200 -91.000 PHE 631 1.000 17.823 102.541 103.797 -99.200 -91.000 PHE 633 1.000 14.260 99.112 103.821 -99.200 -91.000 TYR 650 0.840 7.585 112.950 95.546 -99.200 -91.000 TRP 653 1.040 3.954 116.085 89.682 -99.200 -91.000 TRP6 653 1.020 3.580 116.262 92.020 -99.200 -91.000 HIS 658 0.900 8.762 122.510 93.865 -99.200 -91.000 TYR 665 0.840 2.491 132.231 91.684 -99.200 -91.000 TYR 673 0.840 14.587 118.291 101.238 -99.200 -91.000