============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hatT1 GLY 304 HA2 0.00 -0.09 0.20 -0.51 4.01 3.60 3hatT1 GLY 304 HA3 0.00 -0.01 0.10 -0.51 4.01 3.59 3hatT1 VAL 305 H 0.00 0.07 0.06 -0.55 8.24 7.82 3hatT1 VAL 305 HA 0.00 0.02 0.41 -0.75 4.13 3.80 3hatT1 VAL 305 HB 0.00 0.01 0.09 -0.04 2.12 2.18 3hatT1 VAL 305 HG13 0.00 0.01 0.10 -0.04 0.97 1.04 3hatT1 VAL 305 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.87 3hatT1 ARG 306 H 0.00 0.12 0.13 -0.55 8.46 8.15 3hatT1 ARG 306 HA 0.00 0.20 0.40 -0.75 4.34 4.19 3hatT1 ARG 306 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 3hatT1 ARG 306 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 3hatT1 ARG 306 HG2 0.00 -0.00 -0.06 -0.04 1.67 1.57 3hatT1 ARG 306 HG3 0.00 0.28 0.07 -0.04 1.67 1.98 3hatT1 ARG 306 HD2 0.00 -0.03 0.04 -0.04 3.22 3.18 3hatT1 ARG 306 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15