============================================================================= 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 ============================================================================= 2mpaP1 LYS 2 HA 0.00 0.01 0.24 -0.75 4.32 3.81 2mpaP1 LYS 2 HB2 0.00 -0.13 -0.38 -0.04 1.87 1.32 2mpaP1 LYS 2 HB3 0.00 -0.05 -0.15 -0.04 1.79 1.55 2mpaP1 LYS 2 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2mpaP1 LYS 2 HG3 0.00 0.13 -0.14 -0.04 1.46 1.41 2mpaP1 LYS 2 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 2mpaP1 LYS 2 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2mpaP1 LYS 2 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2mpaP1 LYS 2 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.86 2mpaP1 ASP 3 H 0.00 0.58 0.23 -0.55 8.40 8.67 2mpaP1 ASP 3 HA 0.00 0.15 0.41 -0.75 4.63 4.44 2mpaP1 ASP 3 HB2 0.00 -0.32 0.10 -0.04 2.71 2.45 2mpaP1 ASP 3 HB3 0.00 -0.19 0.27 -0.04 2.70 2.74 2mpaP1 THR 4 H 0.00 0.16 0.20 -0.55 8.28 8.09 2mpaP1 THR 4 HA 0.00 0.20 0.55 -0.75 4.39 4.39 2mpaP1 THR 4 HB 0.00 -0.03 0.06 -0.04 4.32 4.32 2mpaP1 THR 4 HG23 0.00 0.01 0.06 -0.04 1.22 1.26 2mpaP1 ASN 5 H 0.00 -0.08 -0.15 -0.55 8.53 7.75 2mpaP1 ASN 5 HA 0.00 0.26 0.76 -0.75 4.76 5.02 2mpaP1 ASN 5 HB2 0.00 -0.08 0.02 -0.04 2.88 2.79 2mpaP1 ASN 5 HB3 0.00 0.06 0.12 -0.04 2.79 2.93 2mpaP1 ASN 5 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 2mpaP1 ASN 5 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 2mpaP1 ASN 6 H 0.00 0.25 -0.72 -0.55 8.53 7.52 2mpaP1 ASN 6 HA 0.00 0.17 0.12 -0.75 4.76 4.30 2mpaP1 ASN 6 HB2 0.00 0.20 -0.04 -0.04 2.88 3.00 2mpaP1 ASN 6 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 2mpaP1 ASN 6 HD21 0.00 0.01 -0.14 -0.04 7.03 6.86 2mpaP1 ASN 6 HD22 0.00 0.03 -0.24 -0.04 7.74 7.50 2mpaP1 ASN 7 H 0.00 -0.13 -0.19 -0.55 8.53 7.66 2mpaP1 ASN 7 HA 0.00 0.22 0.70 -0.75 4.76 4.92 2mpaP1 ASN 7 HB2 0.00 -0.09 0.01 -0.04 2.88 2.76 2mpaP1 ASN 7 HB3 0.00 0.08 0.03 -0.04 2.79 2.85 2mpaP1 ASN 7 HD21 0.00 0.05 -0.04 -0.04 7.03 7.00 2mpaP1 ASN 7 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 2mpaP1 LEU 8 H 0.00 0.16 0.06 -0.55 8.37 8.04 2mpaP1 LEU 8 HA 0.00 0.23 0.32 -0.75 4.35 4.15 2mpaP1 LEU 8 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 2mpaP1 LEU 8 HB3 0.00 0.03 0.07 -0.04 1.64 1.71 2mpaP1 LEU 8 HG 0.00 0.01 0.00 -0.04 1.64 1.61 2mpaP1 LEU 8 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2mpaP1 LEU 8 HD23 0.00 0.03 -0.02 -0.04 0.89 0.85