============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 11 1.000 7.593 21.798 65.612 -99.200 -91.000 TRP 12 1.040 -2.138 24.635 67.037 -99.200 -91.000 TRP6 12 1.020 -2.424 24.528 69.385 -99.200 -91.000 TYR 30 0.840 -1.436 19.945 59.227 -99.200 -91.000 PHE 37 1.000 9.013 25.491 70.467 -99.200 -91.000 PHE 41 1.000 13.575 22.250 79.407 -99.200 -91.000 TYR 47 0.840 9.526 21.407 85.593 -99.200 -91.000 HIS 48 0.900 5.349 29.787 80.528 -99.200 -91.000 HIS 54 0.900 -3.353 28.670 69.731 -99.200 -91.000 HIS 65 0.900 -12.432 15.967 66.862 -99.200 -91.000 TYR 80 0.840 13.671 29.168 66.666 -99.200 -91.000 TYR 84 0.840 15.531 25.589 75.949 -99.200 -91.000 PHE 96 1.000 9.525 10.029 82.632 -99.200 -91.000 HIS 98 0.900 6.138 19.843 84.553 -99.200 -91.000 TRP 100 1.040 4.371 9.041 83.990 -99.200 -91.000 TRP6 100 1.020 4.028 7.959 81.915 -99.200 -91.000 TYR 103 0.840 2.152 18.977 79.695 -99.200 -91.000 PHE 104 1.000 3.740 12.506 77.507 -99.200 -91.000 PHE 115 1.000 -2.399 20.709 77.110 -99.200 -91.000 TRP 119 1.040 -0.842 8.933 78.176 -99.200 -91.000 TRP6 119 1.020 -1.333 7.121 79.621 -99.200 -91.000 PHE 126 1.000 12.728 24.165 67.565 -99.200 -91.000 HIS 129 0.900 19.352 29.262 72.877 -99.200 -91.000 TYR 136 0.840 18.342 18.891 76.896 -99.200 -91.000 HIS 146 0.900 8.148 5.863 81.520 -99.200 -91.000 HIS 157 0.900 4.482 7.972 67.800 -99.200 -91.000 TYR 166 0.840 26.458 14.539 61.256 -99.200 -91.000 HIS 171 0.900 22.504 21.464 73.006 -99.200 -91.000 PHE 181 1.000 16.165 11.721 70.740 -99.200 -91.000 HIS 185 0.900 10.162 16.269 63.626 -99.200 -91.000 TYR 189 0.840 12.176 25.648 58.961 -99.200 -91.000 TRP 194 1.040 29.194 28.190 54.078 -99.200 -91.000 TRP6 194 1.020 29.766 28.371 51.789 -99.200 -91.000 TRP 201 1.040 18.412 20.519 50.558 -99.200 -91.000 TRP6 201 1.020 17.330 18.430 50.817 -99.200 -91.000 TRP 205 1.040 18.196 13.617 53.508 -99.200 -91.000 TRP6 205 1.020 16.494 13.982 55.113 -99.200 -91.000 TRP 208 1.040 21.653 16.066 60.308 -99.200 -91.000 TRP6 208 1.020 21.558 15.712 62.643 -99.200 -91.000 TYR 212 0.840 22.445 10.249 64.935 -99.200 -91.000 PHE 217 1.000 17.844 11.327 60.481 -99.200 -91.000 TYR 218 0.840 8.802 12.647 59.758 -99.200 -91.000 HIS 228 0.900 15.000 36.236 51.590 -99.200 -91.000 TRP 230 1.040 7.279 28.553 50.321 -99.200 -91.000 TRP6 230 1.020 6.575 28.889 48.087 -99.200 -91.000 HIS 232 0.900 5.884 26.650 42.995 -99.200 -91.000 TYR 237 0.840 5.958 15.521 41.167 -99.200 -91.000 TYR 238 0.840 8.833 17.736 38.159 -99.200 -91.000 TYR 250 0.840 11.022 10.850 53.105 -99.200 -91.000 TRP 256 1.040 8.017 27.419 62.064 -99.200 -91.000 TRP6 256 1.020 8.381 26.728 64.293 -99.200 -91.000 TYR 259 0.840 0.128 33.233 61.256 -99.200 -91.000 PHE 260 1.000 4.888 31.732 58.925 -99.200 -91.000 TYR 266 0.840 5.008 24.286 51.229 -99.200 -91.000 TYR 272 0.840 -2.646 14.822 47.375 -99.200 -91.000 TYR 273 0.840 4.032 17.366 45.602 -99.200 -91.000