============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 3 1.000 35.180 23.564 18.156 -99.200 -91.000 HIS 4 0.900 41.368 27.285 21.429 -99.200 -91.000 TRP 5 1.040 41.322 20.432 16.361 -99.200 -91.000 TRP6 5 1.020 42.148 18.375 17.185 -99.200 -91.000 HIS 27 0.900 52.971 18.172 26.669 -99.200 -91.000 TYR 29 0.840 59.958 12.732 33.488 -99.200 -91.000 PHE 42 1.000 53.010 -2.713 25.506 -99.200 -91.000 HIS 44 0.900 63.326 -4.930 24.092 -99.200 -91.000 PHE 52 1.000 59.502 4.414 40.508 -99.200 -91.000 TYR 69 0.840 55.811 15.340 57.175 -99.200 -91.000 TYR 76 0.840 43.046 15.257 46.708 -99.200 -91.000 TYR 79 0.840 47.362 11.949 42.270 -99.200 -91.000 TYR 93 0.840 56.826 4.849 30.993 -99.200 -91.000 PHE 109 1.000 50.396 14.161 55.127 -99.200 -91.000 PHE 111 1.000 45.409 6.160 57.163 -99.200 -91.000 TYR 120 0.840 60.090 4.184 56.223 -99.200 -91.000 TRP 129 1.040 65.029 4.605 50.434 -99.200 -91.000 TRP6 129 1.020 64.616 4.967 52.735 -99.200 -91.000 PHE 133 1.000 47.838 -0.521 48.742 -99.200 -91.000 HIS 140 0.900 41.640 -9.870 50.211 -99.200 -91.000 TYR 154 0.840 53.507 -5.776 65.432 -99.200 -91.000 TRP 162 1.040 48.346 -8.818 38.907 -99.200 -91.000 TRP6 162 1.020 48.357 -7.006 37.398 -99.200 -91.000 PHE 172 1.000 58.703 -4.417 49.291 -99.200 -91.000 TRP 175 1.040 47.246 -1.965 53.517 -99.200 -91.000 TRP6 175 1.020 46.904 -0.301 55.162 -99.200 -91.000 PHE 189 1.000 51.697 -5.016 60.596 -99.200 -91.000 HIS 204 0.900 59.470 -10.129 33.772 -99.200 -91.000 PHE 223 1.000 61.552 -8.199 64.053 -99.200 -91.000 HIS 232 0.900 48.838 8.225 64.695 -99.200 -91.000 PHE 240 1.000 37.641 -0.440 51.571 -99.200 -91.000 TYR 248 0.840 41.331 13.443 41.596 -99.200 -91.000 TRP 252 1.040 41.989 14.512 36.978 -99.200 -91.000 TRP6 252 1.020 42.027 16.448 35.635 -99.200 -91.000 TRP 262 1.040 39.766 13.115 19.143 -99.200 -91.000 TRP6 262 1.020 39.628 15.025 20.517 -99.200 -91.000 HIS 263 0.900 44.914 14.826 20.774 -99.200 -91.000 TYR 268 0.840 45.310 5.284 9.566 -99.200 -91.000 PHE 275 1.000 36.416 3.596 -2.179 -99.200 -91.000 PHE 351 1.000 48.352 -0.991 14.045 -99.200 -91.000 HIS 356 0.900 48.055 5.334 24.709 -99.200 -91.000 TYR 366 0.840 45.715 -3.736 39.409 -99.200 -91.000 HIS 370 0.900 32.043 0.399 33.194 -99.200 -91.000 HIS 373 0.900 34.426 1.880 40.995 -99.200 -91.000 PHE 387 1.000 27.931 -3.631 46.129 -99.200 -91.000 PHE 388 1.000 26.938 -8.944 50.213 -99.200 -91.000