============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 2 1.000 -3.504 21.971 -3.984 -99.200 -91.000 HIS 4 0.900 -0.441 15.939 0.734 -99.200 -91.000 TRP 10 1.040 13.350 22.142 2.513 -99.200 -91.000 TRP6 10 1.020 14.943 22.346 4.250 -99.200 -91.000 TYR 12 0.840 19.197 16.138 -3.022 -99.200 -91.000 TYR 13 0.840 22.310 23.829 -3.871 -99.200 -91.000 PHE 15 1.000 32.582 19.328 -3.620 -99.200 -91.000 PHE 17 1.000 38.981 18.222 -7.250 -99.200 -91.000 TRP 23 1.040 34.235 23.066 -1.371 -99.200 -91.000 TRP6 23 1.020 32.139 24.015 -0.805 -99.200 -91.000 PHE 33 1.000 12.823 19.166 -1.736 -99.200 -91.000 PHE 39 1.000 11.869 14.416 0.940 -99.200 -91.000 TRP 40 1.040 8.421 11.127 -0.140 -99.200 -91.000 TRP6 40 1.020 10.215 10.158 1.055 -99.200 -91.000 HIS 45 0.900 12.584 10.944 -10.953 -99.200 -91.000 TYR 54 0.840 34.373 5.368 -0.569 -99.200 -91.000 TYR 59 0.840 27.331 20.390 0.536 -99.200 -91.000 PHE 61 1.000 22.962 23.754 3.275 -99.200 -91.000 TRP 69 1.040 31.982 26.367 6.010 -99.200 -91.000 TRP6 69 1.020 34.213 25.844 5.430 -99.200 -91.000 TRP 80 1.040 23.642 19.689 16.543 -99.200 -91.000 TRP6 80 1.020 24.836 19.003 18.469 -99.200 -91.000 PHE 92 1.000 16.866 4.434 9.718 -99.200 -91.000 TRP 94 1.040 20.442 12.007 1.843 -99.200 -91.000 TRP6 94 1.020 21.439 13.938 2.788 -99.200 -91.000 TRP 106 1.040 13.141 20.813 13.217 -99.200 -91.000 TRP6 106 1.020 15.099 19.575 13.671 -99.200 -91.000 PHE 120 1.000 26.043 10.052 2.512 -99.200 -91.000 TRP 132 1.040 26.444 22.706 7.084 -99.200 -91.000 TRP6 132 1.020 27.558 24.263 5.694 -99.200 -91.000 TYR 160 0.840 32.090 14.346 18.322 -99.200 -91.000 PHE 161 1.000 26.493 23.823 16.721 -99.200 -91.000 TYR 181 0.840 26.823 24.367 22.291 -99.200 -91.000