============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 9 1.000 17.923 112.489 106.335 -99.200 -91.000 PHE 16 1.000 21.966 111.615 97.589 -99.200 -91.000 TRP 20 1.040 27.833 110.763 99.537 -99.200 -91.000 TRP6 20 1.020 27.998 111.490 101.789 -99.200 -91.000 HIS 21 0.900 28.603 106.075 105.441 -99.200 -91.000 HIS 44 0.900 14.955 106.844 116.623 -99.200 -91.000 TYR 48 0.840 18.065 102.790 115.995 -99.200 -91.000 PHE 55 1.000 24.147 104.662 107.670 -99.200 -91.000 TRP 87 1.040 19.175 125.447 99.083 -99.200 -91.000 TRP6 87 1.020 19.519 124.342 101.155 -99.200 -91.000 PHE 102 1.000 8.811 122.849 97.341 -99.200 -91.000 HIS 111 0.900 15.153 123.601 96.605 -99.200 -91.000 TYR 132 0.840 19.363 114.518 81.348 -99.200 -91.000 TYR 141 0.840 24.064 117.098 83.330 -99.200 -91.000 HIS 143 0.900 27.475 123.180 85.036 -99.200 -91.000 PHE 161 1.000 12.114 95.738 80.823 -99.200 -91.000 PHE 169 1.000 14.247 90.619 69.949 -99.200 -91.000 HIS 180 0.900 5.597 101.303 93.276 -99.200 -91.000 TYR 182 0.840 2.905 99.704 102.283 -99.200 -91.000 HIS 193 0.900 -4.122 110.859 97.467 -99.200 -91.000 PHE 254 1.000 13.942 81.616 69.925 -99.200 -91.000 PHE 262 1.000 15.298 91.739 78.025 -99.200 -91.000 PHE 286 1.000 14.579 89.597 92.553 -99.200 -91.000 TRP 313 1.040 11.510 90.158 90.364 -99.200 -91.000 TRP6 313 1.020 9.696 90.134 91.872 -99.200 -91.000 TYR 314 0.840 10.186 98.783 89.797 -99.200 -91.000 TRP 318 1.040 20.310 100.130 97.898 -99.200 -91.000 TRP6 318 1.020 21.276 101.220 99.765 -99.200 -91.000 TYR 320 0.840 14.486 107.383 91.677 -99.200 -91.000 TRP 335 1.040 32.928 124.018 85.670 -99.200 -91.000 TRP6 335 1.020 31.230 125.602 86.124 -99.200 -91.000