============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 3 1.000 14.161 53.854 25.542 -99.200 -91.000 PHE 32 1.000 14.138 63.151 31.195 -99.200 -91.000 PHE 37 1.000 18.948 58.579 32.637 -99.200 -91.000 PHE 39 1.000 29.551 57.694 33.775 -99.200 -91.000 PHE 43 1.000 39.216 48.495 30.622 -99.200 -91.000 HIS 52 0.900 51.960 58.147 16.100 -99.200 -91.000 PHE 54 1.000 43.200 58.970 26.413 -99.200 -91.000 HIS 57 0.900 44.735 58.581 31.679 -99.200 -91.000 TYR 61 0.840 42.803 57.285 36.222 -99.200 -91.000 PHE 73 1.000 27.771 61.800 40.683 -99.200 -91.000 HIS 82 0.900 38.756 46.729 25.116 -99.200 -91.000 TRP 85 1.040 43.743 40.062 30.275 -99.200 -91.000 TRP6 85 1.020 43.984 41.971 31.678 -99.200 -91.000 PHE 102 1.000 36.486 46.996 14.504 -99.200 -91.000 PHE 127 1.000 32.340 41.354 12.148 -99.200 -91.000 TRP 131 1.040 20.325 37.012 8.439 -99.200 -91.000 TRP6 131 1.020 19.214 38.806 7.359 -99.200 -91.000 PHE 142 1.000 27.898 25.865 25.786 -99.200 -91.000 TYR 149 0.840 20.352 44.922 28.090 -99.200 -91.000 PHE 157 1.000 25.573 52.068 1.677 -99.200 -91.000 TYR 159 0.840 36.525 50.113 -0.040 -99.200 -91.000 PHE 166 1.000 17.027 53.209 12.042 -99.200 -91.000 TRP 175 1.040 18.302 37.026 18.176 -99.200 -91.000 TRP6 175 1.020 17.403 36.329 16.116 -99.200 -91.000 TYR 180 0.840 20.366 54.163 16.667 -99.200 -91.000 HIS 184 0.900 30.589 54.434 19.510 -99.200 -91.000 PHE 202 1.000 23.306 63.256 8.240 -99.200 -91.000 PHE 204 1.000 16.445 65.193 18.418 -99.200 -91.000 PHE 219 1.000 26.970 53.184 23.689 -99.200 -91.000 HIS 223 0.900 34.441 65.557 26.449 -99.200 -91.000 TYR 259 0.840 -0.123 53.262 16.173 -99.200 -91.000 TYR 260 0.840 7.341 50.822 20.112 -99.200 -91.000