============================================================================= 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 ============================================================================= 1d7nA3 ILE 1 HA 0.00 0.02 0.17 -0.75 4.18 3.61 1d7nA3 ILE 1 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 1d7nA3 ILE 1 HG12 0.00 0.05 0.05 -0.04 1.49 1.55 1d7nA3 ILE 1 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 1d7nA3 ILE 1 HG23 0.00 -0.07 -0.00 -0.04 0.93 0.81 1d7nA3 ILE 1 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1d7nA3 ASN 2 H 0.00 0.18 -0.03 -0.55 8.53 8.13 1d7nA3 ASN 2 HA 0.00 0.04 0.53 -0.75 4.76 4.58 1d7nA3 ASN 2 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 1d7nA3 ASN 2 HB3 0.00 0.12 0.10 -0.04 2.79 2.97 1d7nA3 ASN 2 HD21 0.00 -0.04 0.13 -0.04 7.03 7.08 1d7nA3 ASN 2 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 1d7nA3 LEU 3 H 0.00 0.13 -0.08 -0.55 8.37 7.87 1d7nA3 LEU 3 HA 0.00 0.28 0.87 -0.75 4.35 4.74 1d7nA3 LEU 3 HB2 0.00 0.00 0.11 -0.04 1.64 1.71 1d7nA3 LEU 3 HB3 0.00 0.07 -0.03 -0.04 1.64 1.64 1d7nA3 LEU 3 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1d7nA3 LEU 3 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1d7nA3 LEU 3 HD23 0.00 0.02 0.07 -0.04 0.89 0.93 1d7nA3 LYS 4 H 0.00 -0.02 0.10 -0.55 8.42 7.95 1d7nA3 LYS 4 HA 0.00 0.20 0.73 -0.75 4.32 4.50 1d7nA3 LYS 4 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1d7nA3 LYS 4 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 1d7nA3 LYS 4 HG2 0.00 0.05 -0.01 -0.04 1.46 1.45 1d7nA3 LYS 4 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1d7nA3 LYS 4 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1d7nA3 LYS 4 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1d7nA3 LYS 4 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.91 1d7nA3 LYS 4 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1d7nA3 ALA 5 H 0.00 -0.15 -0.12 -0.55 8.40 7.58 1d7nA3 ALA 5 HA 0.00 0.22 0.67 -0.75 4.34 4.47 1d7nA3 ALA 5 HB3 0.00 0.04 0.08 -0.04 1.41 1.48 1d7nA3 LEU 6 H 0.00 -0.18 -0.75 -0.55 8.37 6.89 1d7nA3 LEU 6 HA 0.00 0.13 0.41 -0.75 4.35 4.14 1d7nA3 LEU 6 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 1d7nA3 LEU 6 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 1d7nA3 LEU 6 HG 0.00 -0.04 -0.31 -0.04 1.64 1.25 1d7nA3 LEU 6 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1d7nA3 LEU 6 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 1d7nA3 ALA 7 H 0.00 -0.08 -0.52 -0.55 8.40 7.25 1d7nA3 ALA 7 HA 0.00 0.12 0.46 -0.75 4.34 4.17 1d7nA3 ALA 7 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1d7nA3 ALA 8 H 0.00 0.07 -0.55 -0.55 8.40 7.37 1d7nA3 ALA 8 HA 0.00 0.07 0.55 -0.75 4.34 4.20 1d7nA3 ALA 8 HB3 0.00 0.07 0.12 -0.04 1.41 1.55 1d7nA3 LEU 9 H 0.00 0.10 -0.72 -0.55 8.37 7.20 1d7nA3 LEU 9 HA 0.00 0.10 0.38 -0.75 4.35 4.08 1d7nA3 LEU 9 HB2 0.00 0.12 0.10 -0.04 1.64 1.82 1d7nA3 LEU 9 HB3 0.00 0.10 0.02 -0.04 1.64 1.72 1d7nA3 LEU 9 HG 0.00 0.04 0.00 -0.04 1.64 1.64 1d7nA3 LEU 9 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.87 1d7nA3 LEU 9 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1d7nA3 ALA 10 H 0.00 0.10 -0.52 -0.55 8.40 7.43 1d7nA3 ALA 10 HA 0.00 0.07 0.60 -0.75 4.34 4.26 1d7nA3 ALA 10 HB3 0.00 0.09 0.12 -0.04 1.41 1.58 1d7nA3 LYS 11 H 0.00 0.15 -0.47 -0.55 8.42 7.55 1d7nA3 LYS 11 HA 0.00 0.02 0.46 -0.75 4.32 4.04 1d7nA3 LYS 11 HB2 0.00 0.01 0.20 -0.04 1.87 2.04 1d7nA3 LYS 11 HB3 0.00 0.24 0.19 -0.04 1.79 2.18 1d7nA3 LYS 11 HG2 0.00 -0.01 0.05 -0.04 1.46 1.45 1d7nA3 LYS 11 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1d7nA3 LYS 11 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1d7nA3 LYS 11 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1d7nA3 LYS 11 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1d7nA3 LYS 11 HE3 0.00 -0.02 0.01 -0.04 2.99 2.93 1d7nA3 LYS 12 H 0.00 0.13 -0.62 -0.55 8.42 7.38 1d7nA3 LYS 12 HA 0.00 0.11 0.71 -0.75 4.32 4.39 1d7nA3 LYS 12 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 1d7nA3 LYS 12 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 1d7nA3 LYS 12 HG2 0.00 0.00 -0.27 -0.04 1.46 1.15 1d7nA3 LYS 12 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 1d7nA3 LYS 12 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 1d7nA3 LYS 12 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 1d7nA3 LYS 12 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1d7nA3 LYS 12 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.90 1d7nA3 ILE 13 H 0.00 0.17 -0.52 -0.55 8.25 7.35 1d7nA3 ILE 13 HA 0.00 0.10 0.65 -0.75 4.18 4.18 1d7nA3 ILE 13 HB 0.00 0.04 0.13 -0.04 1.89 2.02 1d7nA3 ILE 13 HG12 0.00 -0.02 0.07 -0.04 1.49 1.50 1d7nA3 ILE 13 HG13 0.00 -0.02 0.44 -0.04 1.21 1.59 1d7nA3 ILE 13 HG23 0.00 -0.05 -0.17 -0.04 0.93 0.67 1d7nA3 ILE 13 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1d7nA3 LEU 14 H 0.00 0.04 -0.25 -0.55 8.37 7.61 1d7nA3 LEU 14 HA 0.00 0.03 0.11 -0.75 4.35 3.74 1d7nA3 LEU 14 HB2 0.00 -0.01 -0.29 -0.04 1.64 1.30 1d7nA3 LEU 14 HB3 0.00 0.31 0.16 -0.04 1.64 2.07 1d7nA3 LEU 14 HG 0.00 -0.03 0.04 -0.04 1.64 1.60 1d7nA3 LEU 14 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1d7nA3 LEU 14 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86