============================================================================= 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 ============================================================================= 1d7nA8 ILE 1 HA 0.00 -0.01 0.14 -0.75 4.18 3.56 1d7nA8 ILE 1 HB 0.00 -0.07 -0.20 -0.04 1.89 1.58 1d7nA8 ILE 1 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 1d7nA8 ILE 1 HG13 0.00 0.01 -0.02 -0.04 1.21 1.16 1d7nA8 ILE 1 HG23 0.00 -0.03 0.07 -0.04 0.93 0.93 1d7nA8 ILE 1 HD13 0.00 0.02 0.02 -0.04 0.88 0.87 1d7nA8 ASN 2 H 0.00 0.02 0.09 -0.55 8.53 8.10 1d7nA8 ASN 2 HA 0.00 0.26 0.76 -0.75 4.76 5.03 1d7nA8 ASN 2 HB2 0.00 -0.45 0.20 -0.04 2.88 2.59 1d7nA8 ASN 2 HB3 0.00 0.14 0.16 -0.04 2.79 3.05 1d7nA8 ASN 2 HD21 0.00 0.07 0.04 -0.04 7.03 7.10 1d7nA8 ASN 2 HD22 0.00 0.07 0.02 -0.04 7.74 7.80 1d7nA8 LEU 3 H 0.00 0.13 0.13 -0.55 8.37 8.08 1d7nA8 LEU 3 HA 0.00 0.08 0.39 -0.75 4.35 4.07 1d7nA8 LEU 3 HB2 0.00 0.09 -0.40 -0.04 1.64 1.29 1d7nA8 LEU 3 HB3 0.00 0.15 0.22 -0.04 1.64 1.98 1d7nA8 LEU 3 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 1d7nA8 LEU 3 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1d7nA8 LEU 3 HD23 0.00 0.03 -0.03 -0.04 0.89 0.84 1d7nA8 LYS 4 H 0.00 0.18 -0.76 -0.55 8.42 7.28 1d7nA8 LYS 4 HA 0.00 0.19 0.77 -0.75 4.32 4.52 1d7nA8 LYS 4 HB2 0.00 0.10 0.03 -0.04 1.87 1.95 1d7nA8 LYS 4 HB3 0.00 0.08 0.01 -0.04 1.79 1.84 1d7nA8 LYS 4 HG2 0.00 -0.06 -0.06 -0.04 1.46 1.31 1d7nA8 LYS 4 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 1d7nA8 LYS 4 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.54 1d7nA8 LYS 4 HD3 0.00 0.04 -0.03 -0.04 1.68 1.64 1d7nA8 LYS 4 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1d7nA8 LYS 4 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1d7nA8 ALA 5 H 0.00 -0.06 -0.08 -0.55 8.40 7.72 1d7nA8 ALA 5 HA 0.00 0.24 0.67 -0.75 4.34 4.50 1d7nA8 ALA 5 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1d7nA8 LEU 6 H 0.00 -0.14 -0.34 -0.55 8.37 7.34 1d7nA8 LEU 6 HA 0.00 0.17 0.51 -0.75 4.35 4.27 1d7nA8 LEU 6 HB2 0.00 -0.27 0.16 -0.04 1.64 1.48 1d7nA8 LEU 6 HB3 0.00 0.25 0.02 -0.04 1.64 1.87 1d7nA8 LEU 6 HG 0.00 0.07 0.03 -0.04 1.64 1.70 1d7nA8 LEU 6 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1d7nA8 LEU 6 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1d7nA8 ALA 7 H 0.00 -0.21 -0.62 -0.55 8.40 7.02 1d7nA8 ALA 7 HA 0.00 0.13 0.48 -0.75 4.34 4.19 1d7nA8 ALA 7 HB3 0.00 0.04 0.18 -0.04 1.41 1.59 1d7nA8 ALA 8 H 0.00 0.04 -0.62 -0.55 8.40 7.27 1d7nA8 ALA 8 HA 0.00 0.13 0.61 -0.75 4.34 4.32 1d7nA8 ALA 8 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1d7nA8 LEU 9 H 0.00 0.10 -0.45 -0.55 8.37 7.47 1d7nA8 LEU 9 HA 0.00 0.10 0.62 -0.75 4.35 4.32 1d7nA8 LEU 9 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1d7nA8 LEU 9 HB3 0.00 0.03 0.23 -0.04 1.64 1.86 1d7nA8 LEU 9 HG 0.00 0.01 -0.40 -0.04 1.64 1.21 1d7nA8 LEU 9 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1d7nA8 LEU 9 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 1d7nA8 ALA 10 H 0.00 0.13 -0.36 -0.55 8.40 7.63 1d7nA8 ALA 10 HA 0.00 0.08 0.42 -0.75 4.34 4.09 1d7nA8 ALA 10 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1d7nA8 LYS 11 H 0.00 -0.04 -0.77 -0.55 8.42 7.05 1d7nA8 LYS 11 HA 0.00 0.09 0.57 -0.75 4.32 4.23 1d7nA8 LYS 11 HB2 0.00 -0.22 0.33 -0.04 1.87 1.94 1d7nA8 LYS 11 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 1d7nA8 LYS 11 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1d7nA8 LYS 11 HG3 0.00 -0.03 0.05 -0.04 1.46 1.43 1d7nA8 LYS 11 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1d7nA8 LYS 11 HD3 0.00 0.31 0.06 -0.04 1.68 2.01 1d7nA8 LYS 11 HE2 0.00 -0.06 -0.15 -0.04 2.99 2.74 1d7nA8 LYS 11 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1d7nA8 LYS 12 H 0.00 0.32 -0.30 -0.55 8.42 7.88 1d7nA8 LYS 12 HA 0.00 0.08 0.53 -0.75 4.32 4.18 1d7nA8 LYS 12 HB2 0.00 0.04 0.16 -0.04 1.87 2.02 1d7nA8 LYS 12 HB3 0.00 -0.04 0.17 -0.04 1.79 1.88 1d7nA8 LYS 12 HG2 0.00 0.20 0.11 -0.04 1.46 1.72 1d7nA8 LYS 12 HG3 0.00 -0.06 0.04 -0.04 1.46 1.41 1d7nA8 LYS 12 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1d7nA8 LYS 12 HD3 0.00 0.00 -0.23 -0.04 1.68 1.41 1d7nA8 LYS 12 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1d7nA8 LYS 12 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1d7nA8 ILE 13 H 0.00 0.10 -0.85 -0.55 8.25 6.95 1d7nA8 ILE 13 HA 0.00 0.09 0.73 -0.75 4.18 4.24 1d7nA8 ILE 13 HB 0.00 -0.04 -0.00 -0.04 1.89 1.81 1d7nA8 ILE 13 HG12 0.00 -0.21 0.14 -0.04 1.49 1.38 1d7nA8 ILE 13 HG13 0.00 0.24 -0.11 -0.04 1.21 1.30 1d7nA8 ILE 13 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1d7nA8 ILE 13 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1d7nA8 LEU 14 H 0.00 0.10 -0.33 -0.55 8.37 7.60 1d7nA8 LEU 14 HA 0.00 0.10 0.17 -0.75 4.35 3.86 1d7nA8 LEU 14 HB2 0.00 0.39 0.10 -0.04 1.64 2.09 1d7nA8 LEU 14 HB3 0.00 -0.06 0.07 -0.04 1.64 1.62 1d7nA8 LEU 14 HG 0.00 0.04 -0.26 -0.04 1.64 1.38 1d7nA8 LEU 14 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 1d7nA8 LEU 14 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77