============================================================================= 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 ============================================================================= 3h9qE1 ARG 2 HA 0.00 -0.03 0.14 -0.75 4.34 3.69 3h9qE1 ARG 2 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 3h9qE1 ARG 2 HB3 0.00 -0.02 0.18 -0.04 1.80 1.92 3h9qE1 ARG 2 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 3h9qE1 ARG 2 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 3h9qE1 ARG 2 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 3h9qE1 ARG 2 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 3h9qE1 THR 3 H 0.00 0.29 0.11 -0.55 8.28 8.14 3h9qE1 THR 3 HA 0.00 0.07 0.53 -0.75 4.39 4.24 3h9qE1 GLY 4 H 0.00 0.07 0.12 -0.55 8.43 8.08 3h9qE1 GLY 4 HA2 0.00 0.03 0.35 -0.51 4.01 3.89 3h9qE1 GLY 4 HA3 0.00 0.02 0.33 -0.51 4.01 3.84 3h9qE1 ASN 5 H 0.00 0.15 0.08 -0.55 8.53 8.21 3h9qE1 ASN 5 HA 0.00 0.25 0.58 -0.75 4.76 4.84 3h9qE1 ASN 5 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 3h9qE1 ASN 5 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 3h9qE1 ASN 5 HD21 0.00 0.01 -0.01 -0.04 7.03 7.00 3h9qE1 ASN 5 HD22 0.00 -0.02 0.01 -0.04 7.74 7.70