============================================================================= 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 ============================================================================= 2be1D1 VAL 19 HA 0.00 -0.08 0.22 -0.75 4.13 3.51 2be1D1 VAL 19 HB 0.00 0.01 0.08 -0.04 2.12 2.17 2be1D1 VAL 19 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 2be1D1 VAL 19 HG23 0.00 -0.03 0.02 -0.04 0.95 0.90 2be1D1 VAL 20 H 0.00 0.07 0.05 -0.55 8.24 7.81 2be1D1 VAL 20 HA 0.00 0.28 0.89 -0.75 4.13 4.55 2be1D1 VAL 20 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 2be1D1 VAL 20 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.76 2be1D1 VAL 20 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 2be1D1 VAL 21 H 0.00 0.00 -0.34 -0.55 8.24 7.35 2be1D1 VAL 21 HA 0.00 -0.07 0.34 -0.75 4.13 3.65 2be1D1 VAL 21 HB 0.00 -0.05 0.04 -0.04 2.12 2.08 2be1D1 VAL 21 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 2be1D1 VAL 21 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 2be1D1 VAL 22 H 0.00 -0.05 0.12 -0.55 8.24 7.77 2be1D1 VAL 22 HA 0.00 0.26 0.95 -0.75 4.13 4.59 2be1D1 VAL 22 HB 0.00 0.08 0.13 -0.04 2.12 2.29 2be1D1 VAL 22 HG13 0.00 -0.02 0.02 -0.04 0.97 0.94 2be1D1 VAL 22 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2be1D1 VAL 23 H 0.00 0.20 0.08 -0.55 8.24 7.97 2be1D1 VAL 23 HA 0.00 0.12 0.89 -0.75 4.13 4.39 2be1D1 VAL 23 HB 0.00 0.06 -0.12 -0.04 2.12 2.02 2be1D1 VAL 23 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 2be1D1 VAL 23 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 2be1D1 VAL 24 H 0.00 0.10 0.09 -0.55 8.24 7.88 2be1D1 VAL 24 HA 0.00 -0.11 0.35 -0.75 4.13 3.62 2be1D1 VAL 24 HB 0.00 -0.02 0.13 -0.04 2.12 2.18 2be1D1 VAL 24 HG13 0.00 0.00 0.06 -0.04 0.97 0.99 2be1D1 VAL 24 HG23 0.00 0.02 -0.07 -0.04 0.95 0.87 2be1D1 VAL 25 H 0.00 -0.01 0.13 -0.55 8.24 7.80 2be1D1 VAL 25 HA 0.00 0.11 0.42 -0.75 4.13 3.91 2be1D1 VAL 25 HB 0.00 0.01 0.13 -0.04 2.12 2.22 2be1D1 VAL 25 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 2be1D1 VAL 25 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 2be1D1 VAL 26 H 0.00 0.07 0.08 -0.55 8.24 7.84 2be1D1 VAL 26 HA 0.00 0.21 0.15 -0.75 4.13 3.75 2be1D1 VAL 26 HB 0.00 0.03 0.03 -0.04 2.12 2.14 2be1D1 VAL 26 HG13 0.00 -0.00 0.05 -0.04 0.97 0.98 2be1D1 VAL 26 HG23 0.00 0.01 0.02 -0.04 0.95 0.94