============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 21 1.000 55.501 19.375 31.019 -99.200 -91.000 TYR 30 0.840 47.872 18.133 32.620 -99.200 -91.000 TYR 34 0.840 48.554 34.570 36.679 -99.200 -91.000 TYR 42 0.840 55.875 19.764 36.854 -99.200 -91.000 HIS 49 0.900 46.143 14.863 46.347 -99.200 -91.000 TYR 54 0.840 58.321 28.544 38.502 -99.200 -91.000 TYR 56 0.840 64.356 24.983 41.033 -99.200 -91.000 TYR 73 0.840 58.663 32.823 27.220 -99.200 -91.000 TRP 81 1.040 70.591 34.762 16.207 -99.200 -91.000 TRP6 81 1.020 71.196 36.666 17.478 -99.200 -91.000 HIS 88 0.900 73.531 44.557 2.318 -99.200 -91.000 TRP 89 1.040 74.062 40.695 8.766 -99.200 -91.000 TRP6 89 1.020 76.386 40.272 8.902 -99.200 -91.000 TYR 102 0.840 72.080 39.844 13.786 -99.200 -91.000 PHE 104 1.000 66.437 45.787 13.452 -99.200 -91.000 PHE 108 1.000 70.178 62.700 9.836 -99.200 -91.000 TYR 111 0.840 70.341 58.400 24.247 -99.200 -91.000 PHE 115 1.000 75.097 49.174 21.623 -99.200 -91.000 TRP 116 1.040 80.734 52.855 16.494 -99.200 -91.000 TRP6 116 1.020 82.525 54.274 17.113 -99.200 -91.000 TRP 122 1.040 83.044 43.769 25.920 -99.200 -91.000 TRP6 122 1.020 82.149 45.697 26.955 -99.200 -91.000 TRP 159 1.040 77.000 52.007 10.981 -99.200 -91.000 TRP6 159 1.020 75.365 53.712 11.086 -99.200 -91.000 TYR 162 0.840 76.293 59.386 9.835 -99.200 -91.000 TYR 204 0.840 65.842 43.509 18.679 -99.200 -91.000 TYR 205 0.840 71.100 40.952 24.892 -99.200 -91.000