============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 14 0.900 -74.652 -93.298 -24.757 -99.200 -91.000 TRP 33 1.040 -65.955 -96.154 -23.514 -99.200 -91.000 TRP6 33 1.020 -63.677 -95.502 -23.509 -99.200 -91.000 PHE 34 1.000 -67.524-104.553 -22.547 -99.200 -91.000 HIS 40 0.900 -56.382 -99.444 -24.662 -99.200 -91.000 PHE 41 1.000 -59.672-103.828 -15.637 -99.200 -91.000 HIS 51 0.900 -33.337-105.879 -4.756 -99.200 -91.000 TYR 58 0.840 -38.147 -88.458 -10.821 -99.200 -91.000 PHE 61 1.000 -22.899 -86.579 -6.086 -99.200 -91.000 HIS 65 0.900 -15.222 -83.037 0.671 -99.200 -91.000 TYR 70 0.840 -7.590 -90.392 -5.814 -99.200 -91.000 PHE 76 1.000 -18.233 -88.826 -8.849 -99.200 -91.000 PHE 86 1.000 -36.772 -93.131 -9.951 -99.200 -91.000 PHE 89 1.000 -34.008 -95.143 -1.170 -99.200 -91.000 PHE 108 1.000 -29.030 -96.006 -0.729 -99.200 -91.000 PHE 112 1.000 -25.788 -90.941 -8.842 -99.200 -91.000 TYR 113 0.840 -32.267 -89.045 -14.783 -99.200 -91.000 TRP 119 1.040 -22.515 -94.569 -12.072 -99.200 -91.000 TRP6 119 1.020 -21.839 -93.309 -10.180 -99.200 -91.000 PHE 129 1.000 -26.611-110.691 -2.655 -99.200 -91.000 PHE 130 1.000 -27.888-113.261 1.781 -99.200 -91.000 PHE 137 1.000 -29.538-112.837 -7.690 -99.200 -91.000 HIS 142 0.900 -35.157-120.937 -8.655 -99.200 -91.000 TRP 159 1.040 -32.404-120.242 8.186 -99.200 -91.000 TRP6 159 1.020 -30.412-119.185 8.903 -99.200 -91.000 PHE 161 1.000 -28.420-120.962 -1.940 -99.200 -91.000 TRP 162 1.040 -29.041-117.587 3.310 -99.200 -91.000 TRP6 162 1.020 -30.472-116.460 4.826 -99.200 -91.000 HIS 170 0.900 -19.065-109.634 6.211 -99.200 -91.000 TYR 185 0.840 -37.700 -98.378 1.348 -99.200 -91.000 HIS 187 0.900 -34.780 -92.635 9.831 -99.200 -91.000 HIS 189 0.900 -25.102 -95.691 7.161 -99.200 -91.000 PHE 191 1.000 -22.785 -99.817 2.885 -99.200 -91.000 HIS 194 0.900 -21.090-106.290 -7.282 -99.200 -91.000 PHE 196 1.000 -19.522-100.993 -9.131 -99.200 -91.000 PHE 198 1.000 -13.972 -93.384 -8.692 -99.200 -91.000 TYR 206 0.840 -5.965 -94.235 -8.735 -99.200 -91.000 TRP 207 1.040 -8.434-102.696 -8.574 -99.200 -91.000 TRP6 207 1.020 -9.609-103.203 -10.575 -99.200 -91.000 PHE 210 1.000 -18.699 -95.921 -6.769 -99.200 -91.000 HIS 211 0.900 -18.124 -97.540 1.928 -99.200 -91.000 PHE 212 1.000 -24.127 -93.544 -2.809 -99.200 -91.000 HIS 237 0.900 -40.037 -99.577 5.732 -99.200 -91.000 PHE 250 1.000 -37.469 -81.725 0.113 -99.200 -91.000 TRP 253 1.040 -28.792 -92.204 2.322 -99.200 -91.000 TRP6 253 1.020 -30.995 -91.579 1.712 -99.200 -91.000 TYR 270 0.840 -8.215-106.793 2.326 -99.200 -91.000 PHE 273 1.000 -10.322-107.399 -7.945 -99.200 -91.000 TRP 279 1.040 -11.665-103.398 -0.794 -99.200 -91.000 TRP6 279 1.020 -11.330-101.592 -2.299 -99.200 -91.000 HIS 281 0.900 -14.625 -98.480 6.683 -99.200 -91.000 TYR 284 0.840 -6.695 -99.948 0.501 -99.200 -91.000 PHE 292 1.000 -28.609 -89.984 -2.584 -99.200 -91.000 TYR 301 0.840 -44.891 -97.423 -7.497 -99.200 -91.000 PHE 302 1.000 -47.108 -99.342 -15.550 -99.200 -91.000 PHE 310 1.000 -32.930 -97.630 -10.623 -99.200 -91.000 PHE 321 1.000 -18.672-102.477 -16.468 -99.200 -91.000 PHE 332 1.000 -27.263-112.609 -19.924 -99.200 -91.000 TYR 334 0.840 -29.209-106.028 -12.264 -99.200 -91.000 TYR 340 0.840 -40.109-111.834 -19.640 -99.200 -91.000 HIS 346 0.900 -35.490-101.299 -21.213 -99.200 -91.000 HIS 348 0.900 -36.484 -94.725 -27.359 -99.200 -91.000 HIS 359 0.900 -27.122 -90.342 -33.830 -99.200 -91.000 TYR 361 0.840 -26.479 -99.674 -35.138 -99.200 -91.000 HIS 362 0.900 -29.043-100.174 -29.510 -99.200 -91.000 PHE 373 1.000 -31.666 -93.375 -33.996 -99.200 -91.000 TYR 379 0.840 -24.566 -98.619 -44.711 -99.200 -91.000 TRP 387 1.040 -25.631 -95.107 -37.253 -99.200 -91.000 TRP6 387 1.020 -27.234 -94.141 -35.792 -99.200 -91.000 PHE 393 1.000 -15.709 -89.615 -24.432 -99.200 -91.000 HIS 406 0.900 -16.512-123.324 -16.052 -99.200 -91.000 TRP 407 1.040 -9.166-120.111 -13.224 -99.200 -91.000 TRP6 407 1.020 -7.146-121.259 -12.748 -99.200 -91.000 HIS 409 0.900 -16.549-119.829 -4.107 -99.200 -91.000 TYR 415 0.840 -15.536-120.604 2.984 -99.200 -91.000 PHE 416 1.000 -16.128-120.379 8.669 -99.200 -91.000 PHE 423 1.000 -20.549-112.305 18.444 -99.200 -91.000 PHE 435 1.000 -25.629-114.241 20.821 -99.200 -91.000 HIS 453 0.900 -26.417-119.636 10.957 -99.200 -91.000 HIS 456 0.900 -20.954-123.044 8.245 -99.200 -91.000 TYR 458 0.840 -17.301-122.817 18.947 -99.200 -91.000 TYR 464 0.840 -22.655-115.112 14.851 -99.200 -91.000 PHE 474 1.000 -29.018-127.089 18.430 -99.200 -91.000 TYR 479 0.840 -22.595-125.005 19.714 -99.200 -91.000