============================================================================= 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 ============================================================================= 1mpaP1 LYS 2 H 0.00 0.18 0.12 -0.55 8.42 8.17 1mpaP1 LYS 2 HA 0.00 0.08 0.33 -0.75 4.32 3.98 1mpaP1 LYS 2 HB2 0.00 -0.11 -0.25 -0.04 1.87 1.47 1mpaP1 LYS 2 HB3 0.00 -0.06 -0.12 -0.04 1.79 1.57 1mpaP1 LYS 2 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1mpaP1 LYS 2 HG3 0.00 0.10 -0.15 -0.04 1.46 1.37 1mpaP1 LYS 2 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1mpaP1 LYS 2 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.49 1mpaP1 LYS 2 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1mpaP1 LYS 2 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 1mpaP1 ASP 3 H 0.00 0.57 0.25 -0.55 8.40 8.67 1mpaP1 ASP 3 HA 0.00 0.15 0.47 -0.75 4.63 4.50 1mpaP1 ASP 3 HB2 0.00 -0.22 -0.03 -0.04 2.71 2.42 1mpaP1 ASP 3 HB3 0.00 -0.08 0.13 -0.04 2.70 2.71 1mpaP1 THR 4 H 0.00 0.18 0.18 -0.55 8.28 8.09 1mpaP1 THR 4 HA 0.00 0.16 0.30 -0.75 4.39 4.09 1mpaP1 THR 4 HB 0.00 -0.02 0.09 -0.04 4.32 4.36 1mpaP1 THR 4 HG23 0.00 0.02 0.07 -0.04 1.22 1.26 1mpaP1 ASN 5 H 0.00 -0.06 -0.51 -0.55 8.53 7.41 1mpaP1 ASN 5 HA 0.00 0.27 0.86 -0.75 4.76 5.14 1mpaP1 ASN 5 HB2 0.00 -0.06 -0.04 -0.04 2.88 2.74 1mpaP1 ASN 5 HB3 0.00 0.06 0.12 -0.04 2.79 2.92 1mpaP1 ASN 5 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 1mpaP1 ASN 5 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1mpaP1 ASN 6 H 0.00 0.46 -0.37 -0.55 8.53 8.07 1mpaP1 ASN 6 HA 0.00 0.10 0.20 -0.75 4.76 4.31 1mpaP1 ASN 6 HB2 0.00 0.18 0.05 -0.04 2.88 3.07 1mpaP1 ASN 6 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 1mpaP1 ASN 6 HD21 0.00 0.01 -0.13 -0.04 7.03 6.87 1mpaP1 ASN 6 HD22 0.00 0.05 -0.19 -0.04 7.74 7.56 1mpaP1 ASN 7 H 0.00 -0.05 -0.04 -0.55 8.53 7.89 1mpaP1 ASN 7 HA 0.00 0.27 0.83 -0.75 4.76 5.11 1mpaP1 ASN 7 HB2 0.00 -0.11 -0.02 -0.04 2.88 2.71 1mpaP1 ASN 7 HB3 0.00 0.07 0.01 -0.04 2.79 2.83 1mpaP1 ASN 7 HD21 0.00 0.06 -0.08 -0.04 7.03 6.97 1mpaP1 ASN 7 HD22 0.00 -0.08 -0.07 -0.04 7.74 7.54 1mpaP1 LEU 8 H 0.00 0.19 0.06 -0.55 8.37 8.07 1mpaP1 LEU 8 HA 0.00 0.19 0.35 -0.75 4.35 4.14 1mpaP1 LEU 8 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1mpaP1 LEU 8 HB3 0.00 0.04 0.08 -0.04 1.64 1.71 1mpaP1 LEU 8 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 1mpaP1 LEU 8 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1mpaP1 LEU 8 HD23 0.00 0.02 0.01 -0.04 0.89 0.87