============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 8 1.040 33.400 15.324 -9.141 -99.200 -91.000 TRP6 8 1.020 33.286 14.253 -7.035 -99.200 -91.000 HIS 13 0.900 38.369 27.035 -3.114 -99.200 -91.000 TRP 15 1.040 39.424 17.035 1.554 -99.200 -91.000 TRP6 15 1.020 37.979 16.254 3.256 -99.200 -91.000 HIS 25 0.900 39.399 21.489 9.232 -99.200 -91.000 PHE 30 1.000 35.829 10.676 14.345 -99.200 -91.000 PHE 34 1.000 32.382 9.972 18.821 -99.200 -91.000 HIS 37 0.900 22.855 12.137 15.109 -99.200 -91.000 PHE 44 1.000 34.061 5.128 16.581 -99.200 -91.000 PHE 47 1.000 38.632 6.411 20.076 -99.200 -91.000 HIS 49 0.900 37.469 5.399 27.204 -99.200 -91.000 HIS 65 0.900 39.032 6.082 13.890 -99.200 -91.000 HIS 82 0.900 36.374 8.165 -12.828 -99.200 -91.000 HIS 83 0.900 33.563 6.691 -5.231 -99.200 -91.000 HIS 94 0.900 34.239 1.391 7.967 -99.200 -91.000 HIS 98 0.900 35.678 -1.391 11.900 -99.200 -91.000 TYR 104 0.840 24.948 4.233 14.012 -99.200 -91.000 PHE 107 1.000 22.311 9.376 12.700 -99.200 -91.000 HIS 114 0.900 27.236 22.068 13.111 -99.200 -91.000 HIS 117 0.900 26.743 27.052 7.698 -99.200 -91.000 HIS 120 0.900 37.177 25.754 6.228 -99.200 -91.000 PHE 124 1.000 29.882 23.457 3.174 -99.200 -91.000 PHE 139 1.000 31.576 7.261 1.760 -99.200 -91.000 TYR 147 0.840 27.762 -1.042 4.465 -99.200 -91.000 TYR 152 0.840 25.863 -4.121 7.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================