============================================================================= 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 ============================================================================= 1w3mL1 ASP 2 HA 0.00 -0.03 0.01 -0.75 4.63 3.86 1w3mL1 ASP 2 HB2 0.00 -0.03 -0.09 -0.04 2.71 2.55 1w3mL1 ASP 2 HB3 0.00 0.20 -0.11 -0.04 2.70 2.75 1w3mL1 ASP 6 HA 0.00 -0.13 0.14 -0.75 4.63 3.89 1w3mL1 ASP 6 HB2 0.00 -0.09 0.08 -0.04 2.71 2.66 1w3mL1 ASP 6 HB3 0.00 -0.09 0.06 -0.04 2.70 2.64 1w3mL1 GLY 7 H 0.00 0.13 0.09 -0.55 8.43 8.11 1w3mL1 GLY 7 HA2 0.00 -0.08 0.29 -0.51 4.01 3.71 1w3mL1 GLY 7 HA3 0.00 0.03 0.51 -0.51 4.01 4.03 1w3mL1 ASP 8 H 0.00 0.02 0.16 -0.55 8.40 8.03 1w3mL1 ASP 8 HA 0.00 -0.00 0.38 -0.75 4.63 4.25 1w3mL1 ASP 8 HB2 0.00 -0.03 0.14 -0.04 2.71 2.79 1w3mL1 ASP 8 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 1w3mL1 GLY 9 H 0.00 0.02 0.11 -0.55 8.43 8.02 1w3mL1 GLY 9 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 1w3mL1 GLY 9 HA3 0.00 0.07 0.37 -0.51 4.01 3.94 1w3mL1 VAL 11 HA 0.00 -0.12 0.20 -0.75 4.13 3.46 1w3mL1 VAL 11 HB 0.00 0.04 0.11 -0.04 2.12 2.23 1w3mL1 VAL 11 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 1w3mL1 VAL 11 HG23 0.00 -0.03 0.06 -0.04 0.95 0.93 1w3mL1 PRO 12 HA 0.00 0.10 0.17 -0.51 4.44 4.20 1w3mL1 PRO 12 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 1w3mL1 PRO 12 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 1w3mL1 PRO 12 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 1w3mL1 PRO 12 HG3 0.00 0.01 -0.02 -0.04 2.03 1.99 1w3mL1 PRO 12 HD2 0.00 0.06 0.07 -0.04 3.68 3.77 1w3mL1 PRO 12 HD3 0.00 0.11 0.06 -0.04 3.65 3.78