============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 2 0.840 0.030 -14.258 15.477 -99.200 -91.000 TYR 4 0.840 13.190 -4.947 -15.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8dG1 GLY 1 H 0.04 0.00 -0.07 -0.55 8.43 7.85 1b8dG1 GLY 1 HA2 0.01 -0.06 0.19 -0.51 4.01 3.64 1b8dG1 GLY 1 HA3 0.06 -0.12 0.17 -0.51 4.01 3.62 1b8dG1 TYR 2 H 0.27 0.03 0.00 -0.55 8.29 8.04 1b8dG1 TYR 2 HA 0.00 -0.05 0.21 -0.75 4.56 3.96 1b8dG1 TYR 2 HB2 0.00 -0.05 0.09 -0.04 3.06 3.07 1b8dG1 TYR 2 HB3 0.00 0.01 0.06 -0.04 2.98 3.01 1b8dG1 TYR 2 HD2 0.00 -0.00 0.03 -0.04 7.15 7.13 1b8dG1 TYR 2 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 1b8dG1 TYR 99 H 0.14 0.12 -0.00 -0.55 8.29 8.00 1b8dG1 TYR 99 HA 0.00 -0.16 0.00 -0.75 4.56 3.64 1b8dG1 TYR 99 HB2 0.00 -0.12 0.00 -0.04 3.06 2.90 1b8dG1 TYR 99 HB3 0.00 0.10 0.00 -0.04 2.98 3.05 1b8dG1 TYR 99 HD2 0.00 0.03 0.00 -0.04 7.15 7.14 1b8dG1 TYR 99 HE2 0.00 -0.03 0.00 -0.04 6.85 6.78