============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 4 1.000 54.082 -5.672 43.380 -99.200 -91.000 PHE 11 1.000 47.241 -6.922 42.806 -99.200 -91.000 PHE 17 1.000 52.295 -14.679 28.150 -99.200 -91.000 TYR 29 0.840 48.262 14.687 10.046 -99.200 -91.000 HIS 46 0.900 43.750 27.043 4.435 -99.200 -91.000 TYR 56 0.840 57.857 22.485 -7.099 -99.200 -91.000 TYR 70 0.840 74.277 8.059 -8.736 -99.200 -91.000 PHE 80 1.000 79.478 7.984 0.313 -99.200 -91.000 TYR 81 0.840 75.496 13.480 -3.755 -99.200 -91.000 TYR 85 0.840 67.786 11.043 -6.764 -99.200 -91.000 HIS 91 0.900 65.822 15.444 3.115 -99.200 -91.000 PHE 105 1.000 72.892 17.269 17.942 -99.200 -91.000 TYR 108 0.840 73.275 8.085 6.035 -99.200 -91.000 TYR 116 0.840 62.507 26.020 4.795 -99.200 -91.000 TYR 119 0.840 75.961 24.497 3.987 -99.200 -91.000 PHE 124 1.000 73.869 21.796 0.512 -99.200 -91.000 TYR 129 0.840 84.101 18.612 -6.600 -99.200 -91.000 HIS 144 0.900 80.271 11.752 6.153 -99.200 -91.000 TYR 145 0.840 76.498 18.043 2.615 -99.200 -91.000 HIS 151 0.900 71.745 28.211 15.008 -99.200 -91.000 PHE 152 1.000 72.501 19.563 8.986 -99.200 -91.000 TYR 171 0.840 69.318 18.360 31.859 -99.200 -91.000 TYR 185 0.840 65.637 15.897 10.565 -99.200 -91.000 PHE 186 1.000 65.754 8.351 14.936 -99.200 -91.000 HIS 197 0.900 66.669 0.764 25.510 -99.200 -91.000 PHE 200 1.000 64.141 6.572 20.158 -99.200 -91.000 PHE 202 1.000 70.745 8.526 29.384 -99.200 -91.000 PHE 212 1.000 64.416 11.290 20.672 -99.200 -91.000 PHE 213 1.000 60.912 13.887 10.456 -99.200 -91.000 TYR 219 0.840 64.225 -1.982 0.471 -99.200 -91.000 TYR 229 0.840 60.691 -2.215 11.753 -99.200 -91.000 TYR 241 0.840 62.350 3.737 24.600 -99.200 -91.000 PHE 254 1.000 50.917 21.810 2.058 -99.200 -91.000 TYR 257 0.840 54.396 23.919 8.593 -99.200 -91.000 PHE 274 1.000 55.467 16.172 21.783 -99.200 -91.000 TYR 281 0.840 60.687 2.326 -2.163 -99.200 -91.000 HIS 285 0.900 71.187 2.739 -7.427 -99.200 -91.000 HIS 286 0.900 73.109 3.193 2.132 -99.200 -91.000 TYR 295 0.840 69.411 -3.540 -1.955 -99.200 -91.000 TYR 300 0.840 53.125 2.578 -5.700 -99.200 -91.000 TRP 301 1.040 57.190 3.033 -3.253 -99.200 -91.000 TRP6 301 1.020 55.714 4.091 -1.702 -99.200 -91.000 HIS 306 0.900 59.594 12.393 -5.867 -99.200 -91.000 HIS 313 0.900 50.111 16.187 -9.441 -99.200 -91.000 TYR 314 0.840 48.360 23.187 -1.928 -99.200 -91.000 TRP 320 1.040 49.315 30.074 -4.784 -99.200 -91.000 TRP6 320 1.020 49.650 29.176 -2.602 -99.200 -91.000 TRP 321 1.040 55.559 25.401 -10.565 -99.200 -91.000 TRP6 321 1.020 57.128 27.080 -9.968 -99.200 -91.000 TRP 329 1.040 62.878 25.870 -9.457 -99.200 -91.000 TRP6 329 1.020 64.382 27.374 -8.433 -99.200 -91.000 PHE 341 1.000 80.458 19.438 -11.057 -99.200 -91.000 PHE 356 1.000 100.500 16.592 10.738 -99.200 -91.000 TYR 360 0.840 94.548 15.986 21.917 -99.200 -91.000 HIS 377 0.900 108.425 11.852 3.231 -99.200 -91.000 TYR 381 0.840 112.217 11.112 0.374 -99.200 -91.000 HIS 384 0.900 108.917 10.348 -5.572 -99.200 -91.000 TYR 385 0.840 104.465 12.299 -0.811 -99.200 -91.000 HIS 389 0.900 94.738 21.360 -9.521 -99.200 -91.000 PHE 390 1.000 96.184 18.113 -1.492 -99.200 -91.000