============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 4 1.000 78.709 47.347 -3.207 -99.200 -91.000 TYR 16 0.840 96.585 56.489 -2.685 -99.200 -91.000 TRP 20 1.040 101.621 53.811 -3.031 -99.200 -91.000 TRP6 20 1.020 103.822 54.208 -2.310 -99.200 -91.000 PHE 23 1.000 100.402 47.323 -4.981 -99.200 -91.000 PHE 29 1.000 111.371 47.732 -8.135 -99.200 -91.000 TYR 30 0.840 104.035 44.974 -10.572 -99.200 -91.000 PHE 31 1.000 104.868 52.781 -12.235 -99.200 -91.000 TRP 44 1.040 82.873 47.943 11.146 -99.200 -91.000 TRP6 44 1.020 85.224 47.841 10.785 -99.200 -91.000 TYR 47 0.840 86.709 41.970 10.987 -99.200 -91.000 TRP 49 1.040 78.001 39.428 17.758 -99.200 -91.000 TRP6 49 1.020 78.151 37.132 17.411 -99.200 -91.000 PHE 68 1.000 98.234 43.634 0.250 -99.200 -91.000 HIS 69 0.900 90.978 36.760 -2.296 -99.200 -91.000 PHE 75 1.000 84.987 36.068 -9.634 -99.200 -91.000 PHE 84 1.000 87.624 38.865 0.104 -99.200 -91.000 TRP 86 1.040 85.091 28.170 0.546 -99.200 -91.000 TRP6 86 1.020 84.724 25.968 -0.251 -99.200 -91.000 HIS 92 0.900 89.356 23.427 -8.541 -99.200 -91.000 TYR 96 0.840 99.514 25.513 2.706 -99.200 -91.000 TYR 101 0.840 93.934 29.032 0.043 -99.200 -91.000 PHE 102 1.000 91.387 36.305 2.851 -99.200 -91.000 TYR 108 0.840 101.668 33.193 -2.771 -99.200 -91.000 HIS 110 0.900 101.085 40.873 -10.585 -99.200 -91.000 HIS 111 0.900 99.647 32.790 -10.350 -99.200 -91.000 TYR 112 0.840 96.708 32.941 -6.336 -99.200 -91.000 HIS 120 0.900 97.419 42.408 -13.450 -99.200 -91.000 PHE 122 1.000 88.012 43.230 -2.959 -99.200 -91.000 PHE 131 1.000 99.065 31.975 12.997 -99.200 -91.000 PHE 138 1.000 93.372 20.199 8.262 -99.200 -91.000 TRP 147 1.040 92.934 23.133 24.474 -99.200 -91.000 TRP6 147 1.020 92.744 25.504 24.481 -99.200 -91.000 PHE 149 1.000 86.679 22.406 16.914 -99.200 -91.000 TYR 150 0.840 95.311 25.098 16.407 -99.200 -91.000 PHE 163 1.000 98.119 34.600 7.827 -99.200 -91.000 PHE 166 1.000 89.298 26.349 6.752 -99.200 -91.000 HIS 169 0.900 79.317 35.707 10.222 -99.200 -91.000 TYR 172 0.840 84.641 45.801 6.068 -99.200 -91.000 TYR 175 0.840 91.302 50.792 2.670 -99.200 -91.000 TYR 179 0.840 98.348 45.472 -9.165 -99.200 -91.000