============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 10.105 35.182 75.549 -99.200 -91.000 PHE 4 1.000 10.263 45.194 78.372 -99.200 -91.000 HIS 16 0.900 -1.446 42.190 62.996 -99.200 -91.000 TYR 21 0.840 12.661 47.124 73.499 -99.200 -91.000 PHE 22 1.000 12.581 38.882 73.036 -99.200 -91.000 HIS 27 0.900 22.856 24.573 68.506 -99.200 -91.000 HIS 42 0.900 16.177 38.059 69.360 -99.200 -91.000 HIS 48 0.900 1.794 35.525 63.592 -99.200 -91.000 TYR 58 0.840 1.206 32.315 53.289 -99.200 -91.000 PHE 63 1.000 6.768 32.219 61.004 -99.200 -91.000 TYR 66 0.840 9.851 27.981 53.519 -99.200 -91.000 PHE 72 1.000 17.224 48.465 55.562 -99.200 -91.000 HIS 76 0.900 13.793 60.520 65.617 -99.200 -91.000 PHE 85 1.000 14.853 41.677 62.471 -99.200 -91.000 HIS 94 0.900 11.644 35.310 67.163 -99.200 -91.000 TYR 95 0.840 10.448 35.644 59.238 -99.200 -91.000 PHE 101 1.000 18.329 49.748 69.385 -99.200 -91.000 TYR 108 0.840 18.717 54.343 67.578 -99.200 -91.000 PHE 112 1.000 10.750 45.069 62.249 -99.200 -91.000 HIS 119 0.900 12.188 31.997 40.198 -99.200 -91.000 TYR 122 0.840 6.068 28.622 50.302 -99.200 -91.000 HIS 125 0.900 -0.695 23.115 44.814 -99.200 -91.000 PHE 136 1.000 4.721 34.085 48.078 -99.200 -91.000 TRP 137 1.040 5.850 40.947 49.482 -99.200 -91.000 TRP6 137 1.020 4.818 39.150 50.686 -99.200 -91.000 TRP 145 1.040 6.425 50.496 64.612 -99.200 -91.000 TRP6 145 1.020 7.299 48.456 63.729 -99.200 -91.000 PHE 148 1.000 12.673 50.992 70.128 -99.200 -91.000 TRP 150 1.040 19.202 51.666 73.041 -99.200 -91.000 TRP6 150 1.020 18.677 49.665 74.252 -99.200 -91.000 TRP 155 1.040 17.443 43.334 79.399 -99.200 -91.000 TRP6 155 1.020 16.172 44.364 77.667 -99.200 -91.000