============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 25.899 27.260 0.203 -99.200 -91.000 HIS 4 0.900 14.556 31.583 2.652 -99.200 -91.000 PHE 5 1.000 21.342 33.620 7.366 -99.200 -91.000 HIS 9 0.900 10.627 46.668 8.483 -99.200 -91.000 HIS 13 0.900 14.320 52.329 10.795 -99.200 -91.000 TRP 16 1.040 14.065 51.462 4.048 -99.200 -91.000 TRP6 16 1.020 15.452 52.616 5.559 -99.200 -91.000 TRP 18 1.040 17.043 43.930 7.033 -99.200 -91.000 TRP6 18 1.020 18.389 43.375 8.890 -99.200 -91.000 HIS 19 0.900 21.677 49.976 1.363 -99.200 -91.000 HIS 30 0.900 24.506 31.795 4.057 -99.200 -91.000 PHE 53 1.000 5.557 45.011 17.312 -99.200 -91.000 TYR 56 0.840 5.310 46.415 12.380 -99.200 -91.000 PHE 63 1.000 9.570 33.999 4.003 -99.200 -91.000 TYR 92 0.840 3.201 30.177 10.087 -99.200 -91.000 PHE 101 1.000 15.699 37.377 19.477 -99.200 -91.000 HIS 102 0.900 21.501 43.948 13.459 -99.200 -91.000 HIS 111 0.900 8.776 38.979 33.458 -99.200 -91.000 TYR 115 0.840 9.589 42.260 32.215 -99.200 -91.000 PHE 124 1.000 16.977 56.882 23.776 -99.200 -91.000 TRP 127 1.040 12.034 57.271 22.447 -99.200 -91.000 TRP6 127 1.020 11.691 55.592 20.834 -99.200 -91.000 TYR 132 0.840 6.228 60.292 20.734 -99.200 -91.000 PHE 133 1.000 0.712 59.191 14.108 -99.200 -91.000 TYR 135 0.840 -3.124 54.293 14.545 -99.200 -91.000 PHE 149 1.000 13.945 63.837 8.945 -99.200 -91.000 TYR 157 0.840 19.863 55.235 10.323 -99.200 -91.000 TYR 165 0.840 20.740 61.905 9.076 -99.200 -91.000 PHE 178 1.000 1.003 48.663 16.188 -99.200 -91.000 PHE 187 1.000 1.951 36.941 30.318 -99.200 -91.000 PHE 188 1.000 5.311 37.450 22.303 -99.200 -91.000 TYR 193 0.840 10.103 34.324 21.944 -99.200 -91.000 TYR 200 0.840 20.621 40.508 23.037 -99.200 -91.000 TRP 202 1.040 25.554 42.715 23.362 -99.200 -91.000 TRP6 202 1.020 25.987 44.438 24.904 -99.200 -91.000 PHE 209 1.000 16.419 48.741 21.224 -99.200 -91.000 PHE 213 1.000 16.023 47.248 26.313 -99.200 -91.000 TRP 216 1.040 16.264 44.422 32.814 -99.200 -91.000 TRP6 216 1.020 14.537 44.075 31.254 -99.200 -91.000 TYR 221 0.840 13.375 34.047 27.043 -99.200 -91.000 TYR 227 0.840 27.987 34.781 17.693 -99.200 -91.000 HIS 234 0.900 19.472 50.452 17.215 -99.200 -91.000 TYR 255 0.840 22.151 27.452 17.153 -99.200 -91.000