============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -8.365 34.661 59.282 -99.200 -91.000 PHE 4 1.000 -9.777 38.317 52.598 -99.200 -91.000 TYR 20 0.840 -9.819 29.071 37.428 -99.200 -91.000 PHE 35 1.000 3.085 48.148 39.511 -99.200 -91.000 HIS 39 0.900 1.619 44.485 36.381 -99.200 -91.000 HIS 44 0.900 1.642 40.101 34.121 -99.200 -91.000 HIS 45 0.900 5.297 43.732 30.108 -99.200 -91.000 HIS 53 0.900 2.412 20.397 24.635 -99.200 -91.000 TYR 55 0.840 10.197 23.292 29.489 -99.200 -91.000 TYR 61 0.840 11.280 22.090 34.189 -99.200 -91.000 TRP 72 1.040 -2.042 27.320 29.498 -99.200 -91.000 TRP6 72 1.020 -2.492 29.208 30.861 -99.200 -91.000 TYR 73 0.840 -6.167 22.828 24.057 -99.200 -91.000 HIS 80 0.900 -15.149 38.056 27.718 -99.200 -91.000 HIS 81 0.900 -11.051 38.695 28.297 -99.200 -91.000 PHE 84 1.000 -2.698 26.570 22.299 -99.200 -91.000 PHE 92 1.000 15.860 27.462 13.168 -99.200 -91.000 PHE 100 1.000 15.734 24.919 23.322 -99.200 -91.000 HIS 111 0.900 8.674 12.718 28.937 -99.200 -91.000 TRP 127 1.040 7.056 25.862 8.867 -99.200 -91.000 TRP6 127 1.020 8.293 24.081 9.807 -99.200 -91.000 TYR 136 0.840 21.584 26.322 11.703 -99.200 -91.000 PHE 140 1.000 5.571 22.236 13.519 -99.200 -91.000 PHE 148 1.000 -3.334 35.165 21.483 -99.200 -91.000 TYR 156 0.840 -6.228 30.993 35.103 -99.200 -91.000 HIS 170 0.900 -3.192 50.454 40.639 -99.200 -91.000 PHE 176 1.000 5.664 39.028 52.826 -99.200 -91.000 TYR 192 0.840 -6.048 43.785 53.860 -99.200 -91.000 TRP 204 1.040 9.098 44.571 42.600 -99.200 -91.000 TRP6 204 1.020 8.147 44.470 40.438 -99.200 -91.000 TYR 221 0.840 19.856 37.895 34.172 -99.200 -91.000 PHE 227 1.000 4.751 42.565 19.159 -99.200 -91.000 PHE 228 1.000 11.957 43.612 14.682 -99.200 -91.000 TYR 235 0.840 8.766 35.811 7.778 -99.200 -91.000 PHE 241 1.000 7.521 31.935 10.436 -99.200 -91.000 PHE 244 1.000 10.934 32.197 15.657 -99.200 -91.000 TYR 253 0.840 18.984 35.318 18.759 -99.200 -91.000 TYR 254 0.840 11.750 35.058 23.367 -99.200 -91.000 PHE 256 1.000 5.779 34.551 20.941 -99.200 -91.000 PHE 259 1.000 -0.316 35.047 16.812 -99.200 -91.000 TYR 268 0.840 20.677 37.455 22.273 -99.200 -91.000 HIS 269 0.900 15.199 32.217 27.101 -99.200 -91.000 PHE 271 1.000 22.592 41.190 26.498 -99.200 -91.000 PHE 284 1.000 12.773 47.494 21.377 -99.200 -91.000 TYR 287 0.840 20.022 49.401 28.340 -99.200 -91.000 PHE 297 1.000 16.906 34.312 14.807 -99.200 -91.000 TYR 301 0.840 20.067 31.967 11.760 -99.200 -91.000 TYR 317 0.840 13.772 35.936 30.217 -99.200 -91.000 HIS 324 0.900 16.268 22.933 36.615 -99.200 -91.000 PHE 325 1.000 9.771 26.867 36.200 -99.200 -91.000 HIS 330 0.900 9.971 30.450 55.170 -99.200 -91.000 HIS 333 0.900 7.494 30.704 59.323 -99.200 -91.000 PHE 342 1.000 7.633 30.352 38.578 -99.200 -91.000 HIS 345 0.900 12.376 27.538 32.282 -99.200 -91.000 PHE 347 1.000