============================================================================= 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 ============================================================================= 3dg1A1 SER 1 HA 0.00 -0.07 0.20 -0.75 4.49 3.86 3dg1A1 SER 1 HB2 0.00 -0.00 -0.05 -0.04 3.95 3.86 3dg1A1 SER 1 HB3 0.00 -0.02 0.03 -0.04 3.93 3.91 3dg1A1 SER 2 H 0.00 0.21 0.12 -0.55 8.46 8.25 3dg1A1 SER 2 HA 0.00 0.16 0.75 -0.75 4.49 4.65 3dg1A1 SER 2 HB2 0.00 0.07 -0.09 -0.04 3.95 3.88 3dg1A1 SER 2 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 3dg1A1 THR 3 H 0.00 0.27 0.11 -0.55 8.28 8.11 3dg1A1 THR 3 HA 0.00 0.17 0.88 -0.75 4.39 4.69 3dg1A1 THR 3 HB 0.00 -0.01 0.04 -0.04 4.32 4.32 3dg1A1 THR 3 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 3dg1A1 ASN 4 H 0.00 0.26 0.12 -0.55 8.53 8.36 3dg1A1 ASN 4 HA 0.00 0.17 0.82 -0.75 4.76 5.00 3dg1A1 ASN 4 HB2 0.00 0.01 -0.07 -0.04 2.88 2.78 3dg1A1 ASN 4 HB3 0.00 -0.00 0.06 -0.04 2.79 2.81 3dg1A1 ASN 4 HD21 0.00 0.05 -0.18 -0.04 7.03 6.85 3dg1A1 ASN 4 HD22 0.00 -0.02 -0.22 -0.04 7.74 7.46 3dg1A1 VAL 5 H 0.00 0.26 0.03 -0.55 8.24 7.98 3dg1A1 VAL 5 HA 0.00 0.16 0.81 -0.75 4.13 4.34 3dg1A1 VAL 5 HB 0.00 -0.00 0.12 -0.04 2.12 2.19 3dg1A1 VAL 5 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 3dg1A1 VAL 5 HG23 0.00 0.00 -0.18 -0.04 0.95 0.73 3dg1A1 GLY 6 H 0.00 0.26 -0.04 -0.55 8.43 8.11 3dg1A1 GLY 6 HA2 0.00 0.07 0.12 -0.51 4.01 3.69 3dg1A1 GLY 6 HA3 0.00 0.22 0.60 -0.51 4.01 4.31