============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TYR 5 0.840 -4.406 14.601 43.344 -99.200 -91.000 PHE 28 1.000 -16.714 -18.189 48.443 -99.200 -91.000 PHE 42 1.000 -20.441 -14.819 45.690 -99.200 -91.000 PHE 45 1.000 -23.264 -14.358 39.578 -99.200 -91.000 HIS 49 0.900 -26.905 -14.955 37.554 -99.200 -91.000 HIS 52 0.900 -26.813 -19.453 42.209 -99.200 -91.000 TRP 59 1.040 -23.299 -14.200 53.397 -99.200 -91.000 TRP6 59 1.020 -22.281 -13.567 51.366 -99.200 -91.000 TYR 65 0.840 -29.643 -14.225 65.416 -99.200 -91.000 TYR 84 0.840 -34.071 -16.997 54.644 -99.200 -91.000 PHE 92 1.000 -35.801 -26.583 52.286 -99.200 -91.000 PHE 95 1.000 -27.902 -23.828 49.916 -99.200 -91.000 PHE 105 1.000 -30.047 -18.797 63.844 -99.200 -91.000 HIS 115 0.900 -25.017 -23.957 47.086 -99.200 -91.000 PHE 121 1.000 -15.163 -17.845 43.468 -99.200 -91.000 PHE 124 1.000 -18.155 -12.691 41.197 -99.200 -91.000 TYR 129 0.840 -23.175 -8.724 38.261 -99.200 -91.000 PHE 130 1.000 -12.897 -12.541 37.896 -99.200 -91.000 PHE 133 1.000 -12.523 -8.584 42.819 -99.200 -91.000 TRP 136 1.040 -15.109 -1.251 41.206 -99.200 -91.000 TRP6 136 1.020 -14.971 0.911 42.112 -99.200 -91.000 TRP 138 1.040 -5.792 -0.885 35.580 -99.200 -91.000 TRP6 138 1.020 -6.230 1.434 35.559 -99.200 -91.000 TRP 148 1.040 -3.094 10.266 44.307 -99.200 -91.000 TRP6 148 1.020 -5.234 9.606 43.602 -99.200 -91.000 PHE 149 1.000 -2.839 9.532 51.009 -99.200 -91.000 PHE 152 1.000 -6.691 17.934 58.462 -99.200 -91.000 PHE 160 1.000 13.101 5.271 65.207 -99.200 -91.000 PHE 164 1.000 2.910 16.126 59.406 -99.200 -91.000 TYR 175 0.840 -7.413 6.858 55.335 -99.200 -91.000 TYR 191 0.840 17.094 1.157 57.107 -99.200 -91.000 HIS 205 0.900 -7.043 -6.503 56.674 -99.200 -91.000 PHE 208 1.000 -12.265 -4.694 69.163 -99.200 -91.000 TYR 214 0.840 -4.428 4.961 50.625 -99.200 -91.000 PHE 216 1.000 2.464 8.291 51.040 -99.200 -91.000 TYR 236 0.840 -4.441 14.280 77.256 -99.200 -91.000 HIS 237 0.900 -8.777 10.690 77.160 -99.200 -91.000 TYR 239 0.840 -1.093 9.299 84.935 -99.200 -91.000 PHE 248 1.000 -9.266 5.841 81.982 -99.200 -91.000 PHE 255 1.000 -16.457 0.100 75.972 -99.200 -91.000 TYR 256 0.840 -11.482 3.219 77.497 -99.200 -91.000 HIS 266 0.900 -8.009 -10.144 64.163 -99.200 -91.000 HIS 268 0.900 -1.934 -12.733 72.121 -99.200 -91.000 TYR 274 0.840 0.713 -3.942 71.076 -99.200 -91.000 TYR 311 0.840 15.984 -6.125 77.802 -99.200 -91.000 PHE 317 1.000 3.669 -0.281 80.663 -99.200 -91.000 TYR 328 0.840 9.507 -13.317 74.734 -99.200 -91.000 PHE 330 1.000 0.671 -16.516 70.913 -99.200 -91.000 TYR 334 0.840 -3.150 -12.722 76.837 -99.200 -91.000 PHE 335 1.000 3.997 -8.965 84.238 -99.200 -91.000 TYR 342 0.840 -1.649 -1.528 90.257 -99.200 -91.000 PHE 351 1.000 5.842 -4.758 88.975 -99.200 -91.000 TYR 374 0.840 -3.388 -6.151 93.254 -99.200 -91.000 PHE 378 1.000 -6.526 -1.865 91.257 -99.200 -91.000 PHE 385 1.000 -8.766 -9.457 83.741 -99.200 -91.000 PHE 400 1.000 -4.540 -17.334 71.725 -99.200 -91.000 HIS 411 0.900 -11.626 -12.612 86.681 -99.200 -91.000 PHE 414 1.000 -13.250 -8.589 81.019 -99.200 -91.000 TRP 419 1.040 -17.287 -11.212 76.471 -99.200 -91.000 TRP6 419 1.020 -15.368 -9.867 76.213 -99.200 -91.000 PHE 431 1.000 -14.197 11.046 78.148 -99.200 -91.000 PHE 444 1.000 13.963 -1.201 55.275 -99.200 -91.000 PHE 445 1.000 15.210 4.412 52.474 -99.200 -91.000 PHE 448 1.000 7.717 1.716 55.114 -99.200 -91.000 TRP 457 1.040 -8.346 2.316 47.237 -99.200 -91.000 TRP6 457 1.020 -9.522 1.354 45.435 -99.200 -91.000 PHE 467 1.000 -18.970 -0.759 44.668 -99.200 -91.000 TRP 473 1.040 -26.213 -2.101 33.351 -99.200 -91.000 TRP6 473 1.020 -24.236 -3.025 32.441 -99.200 -91.000