============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 2 0.840 4.085 -0.951 -13.330 -99.200 -91.000 PHE 4 1.000 0.028 -2.441 -23.177 -99.200 -91.000 PHE 12 1.000 -10.133 8.840 -41.066 -99.200 -91.000 TRP 17 1.040 -3.341 14.499 -45.711 -99.200 -91.000 TRP6 17 1.020 -3.558 14.455 -43.351 -99.200 -91.000 TRP 25 1.040 2.059 6.525 -23.765 -99.200 -91.000 TRP6 25 1.020 4.015 7.789 -23.342 -99.200 -91.000 HIS 32 0.900 5.177 -1.807 -28.126 -99.200 -91.000 TRP 34 1.040 2.245 0.843 -37.050 -99.200 -91.000 TRP6 34 1.020 0.216 -0.375 -37.165 -99.200 -91.000 PHE 43 1.000 9.582 -4.643 -30.728 -99.200 -91.000 TRP 47 1.040 12.064 -2.818 -21.449 -99.200 -91.000 TRP6 47 1.020 9.860 -2.067 -21.005 -99.200 -91.000 TRP 57 1.040 5.937 -7.985 -32.598 -99.200 -91.000 TRP6 57 1.020 4.700 -6.646 -31.085 -99.200 -91.000 HIS 62 0.900 -1.620 -10.578 -41.352 -99.200 -91.000 PHE 64 1.000 -2.933 -4.344 -32.648 -99.200 -91.000 TYR 67 0.840 -7.851 -1.147 -35.934 -99.200 -91.000 PHE 71 1.000 -10.227 3.765 -37.468 -99.200 -91.000 TYR 85 0.840 -13.711 13.740 -45.237 -99.200 -91.000 TYR 98 0.840 -6.859 -3.365 -11.170 -99.200 -91.000 PHE 103 1.000 -7.794 0.900 -20.937 -99.200 -91.000 HIS 105 0.900 -12.772 3.356 -22.221 -99.200 -91.000 PHE 108 1.000 -17.409 12.240 -34.847 -99.200 -91.000 TYR 112 0.840 -16.286 6.846 -23.352 -99.200 -91.000 PHE 116 1.000 -15.911 -5.695 -27.654 -99.200 -91.000 TRP 117 1.040 -19.557 -3.569 -20.392 -99.200 -91.000 TRP6 117 1.020 -17.844 -2.908 -18.902 -99.200 -91.000 TRP 121 1.040 -17.582 -2.969 -31.563 -99.200 -91.000 TRP6 121 1.020 -15.524 -1.895 -31.111 -99.200 -91.000 TRP 130 1.040 -24.025 11.171 -35.929 -99.200 -91.000 TRP6 130 1.020 -22.017 9.999 -36.352 -99.200 -91.000 PHE 159 1.000 3.004 -6.805 -25.502 -99.200 -91.000 TRP 180 1.040 16.982 25.491 -11.368 -99.200 -91.000 TRP6 180 1.020 16.512 23.402 -12.413 -99.200 -91.000 HIS 186 0.900 4.188 42.211 -2.273 -99.200 -91.000 HIS 192 0.900 13.034 26.361 -11.524 -99.200 -91.000 PHE 196 1.000 10.759 14.397 -10.146 -99.200 -91.000 TYR 197 0.840 10.595 6.603 -14.065 -99.200 -91.000 TRP 202 1.040 6.621 16.067 1.159 -99.200 -91.000 TRP6 202 1.020 8.041 17.638 2.229 -99.200 -91.000 TRP 205 1.040 9.081 27.234 -2.083 -99.200 -91.000 TRP6 205 1.020 11.204 28.258 -2.029 -99.200 -91.000 HIS 216 0.900 -0.305 27.014 -7.342 -99.200 -91.000 PHE 220 1.000 4.563 14.559 -10.589 -99.200 -91.000 TRP 228 1.040 8.191 11.706 -14.742 -99.200 -91.000 TRP6 228 1.020 6.537 12.535 -16.220 -99.200 -91.000 TYR 229 0.840 10.933 21.717 -14.472 -99.200 -91.000 HIS 250 0.900 12.617 10.453 -6.561 -99.200 -91.000 TYR 261 0.840 18.971 25.993 4.145 -99.200 -91.000 TRP 262 1.040 15.488 33.860 -1.855 -99.200 -91.000 TRP6 262 1.020 15.217 33.269 -4.122 -99.200 -91.000