============================================================================= 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 ============================================================================= 1d7nA6 ILE 1 HA 0.00 -0.04 0.18 -0.75 4.18 3.57 1d7nA6 ILE 1 HB 0.00 0.01 -0.14 -0.04 1.89 1.72 1d7nA6 ILE 1 HG12 0.00 0.01 0.00 -0.04 1.49 1.46 1d7nA6 ILE 1 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 1d7nA6 ILE 1 HG23 0.00 -0.07 0.04 -0.04 0.93 0.86 1d7nA6 ILE 1 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1d7nA6 ASN 2 H 0.00 0.06 0.08 -0.55 8.53 8.13 1d7nA6 ASN 2 HA 0.00 0.19 0.60 -0.75 4.76 4.80 1d7nA6 ASN 2 HB2 0.00 -0.12 0.20 -0.04 2.88 2.92 1d7nA6 ASN 2 HB3 0.00 -0.20 0.11 -0.04 2.79 2.66 1d7nA6 ASN 2 HD21 0.00 0.10 0.02 -0.04 7.03 7.10 1d7nA6 ASN 2 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 1d7nA6 LEU 3 H 0.00 0.13 0.00 -0.55 8.37 7.96 1d7nA6 LEU 3 HA 0.00 0.09 0.36 -0.75 4.35 4.04 1d7nA6 LEU 3 HB2 0.00 0.19 -0.38 -0.04 1.64 1.41 1d7nA6 LEU 3 HB3 0.00 0.09 0.29 -0.04 1.64 1.97 1d7nA6 LEU 3 HG 0.00 0.01 -0.03 -0.04 1.64 1.59 1d7nA6 LEU 3 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1d7nA6 LEU 3 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 1d7nA6 LYS 4 H 0.00 0.35 -0.56 -0.55 8.42 7.65 1d7nA6 LYS 4 HA 0.00 0.15 0.75 -0.75 4.32 4.46 1d7nA6 LYS 4 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 1d7nA6 LYS 4 HB3 0.00 0.08 0.01 -0.04 1.79 1.83 1d7nA6 LYS 4 HG2 0.00 0.05 -0.00 -0.04 1.46 1.46 1d7nA6 LYS 4 HG3 0.00 -0.07 0.11 -0.04 1.46 1.46 1d7nA6 LYS 4 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1d7nA6 LYS 4 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 1d7nA6 LYS 4 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1d7nA6 LYS 4 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1d7nA6 ALA 5 H 0.00 -0.04 -0.21 -0.55 8.40 7.61 1d7nA6 ALA 5 HA 0.00 0.23 0.68 -0.75 4.34 4.50 1d7nA6 ALA 5 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1d7nA6 LEU 6 H 0.00 -0.07 -0.46 -0.55 8.37 7.29 1d7nA6 LEU 6 HA 0.00 0.17 0.48 -0.75 4.35 4.24 1d7nA6 LEU 6 HB2 0.00 0.17 0.10 -0.04 1.64 1.87 1d7nA6 LEU 6 HB3 0.00 0.10 0.01 -0.04 1.64 1.71 1d7nA6 LEU 6 HG 0.00 0.10 0.02 -0.04 1.64 1.73 1d7nA6 LEU 6 HD13 0.00 -0.11 0.05 -0.04 0.93 0.82 1d7nA6 LEU 6 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 1d7nA6 ALA 7 H 0.00 -0.09 -0.38 -0.55 8.40 7.39 1d7nA6 ALA 7 HA 0.00 0.13 0.50 -0.75 4.34 4.22 1d7nA6 ALA 7 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1d7nA6 ALA 8 H 0.00 0.01 -0.59 -0.55 8.40 7.28 1d7nA6 ALA 8 HA 0.00 0.07 0.47 -0.75 4.34 4.13 1d7nA6 ALA 8 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1d7nA6 LEU 9 H 0.00 0.03 -0.74 -0.55 8.37 7.11 1d7nA6 LEU 9 HA 0.00 0.06 0.53 -0.75 4.35 4.18 1d7nA6 LEU 9 HB2 0.00 0.03 0.18 -0.04 1.64 1.81 1d7nA6 LEU 9 HB3 0.00 0.00 -0.03 -0.04 1.64 1.57 1d7nA6 LEU 9 HG 0.00 -0.01 0.01 -0.04 1.64 1.59 1d7nA6 LEU 9 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 1d7nA6 LEU 9 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 1d7nA6 ALA 10 H 0.00 0.11 -0.52 -0.55 8.40 7.44 1d7nA6 ALA 10 HA 0.00 0.07 0.48 -0.75 4.34 4.14 1d7nA6 ALA 10 HB3 0.00 0.09 0.12 -0.04 1.41 1.58 1d7nA6 LYS 11 H 0.00 0.23 -0.48 -0.55 8.42 7.62 1d7nA6 LYS 11 HA 0.00 0.07 0.37 -0.75 4.32 4.00 1d7nA6 LYS 11 HB2 0.00 0.06 0.18 -0.04 1.87 2.07 1d7nA6 LYS 11 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1d7nA6 LYS 11 HG2 0.00 -0.02 0.01 -0.04 1.46 1.40 1d7nA6 LYS 11 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.34 1d7nA6 LYS 11 HD2 0.00 0.25 -0.14 -0.04 1.69 1.76 1d7nA6 LYS 11 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.55 1d7nA6 LYS 11 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1d7nA6 LYS 11 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1d7nA6 LYS 12 H 0.00 0.16 -0.36 -0.55 8.42 7.66 1d7nA6 LYS 12 HA 0.00 0.08 0.63 -0.75 4.32 4.28 1d7nA6 LYS 12 HB2 0.00 0.14 0.17 -0.04 1.87 2.14 1d7nA6 LYS 12 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 1d7nA6 LYS 12 HG2 0.00 -0.00 0.13 -0.04 1.46 1.54 1d7nA6 LYS 12 HG3 0.00 -0.03 0.03 -0.04 1.46 1.43 1d7nA6 LYS 12 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1d7nA6 LYS 12 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1d7nA6 LYS 12 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1d7nA6 LYS 12 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 1d7nA6 ILE 13 H 0.00 0.15 -0.62 -0.55 8.25 7.23 1d7nA6 ILE 13 HA 0.00 0.13 0.65 -0.75 4.18 4.21 1d7nA6 ILE 13 HB 0.00 -0.05 0.19 -0.04 1.89 2.00 1d7nA6 ILE 13 HG12 0.00 0.22 0.25 -0.04 1.49 1.91 1d7nA6 ILE 13 HG13 0.00 0.10 0.04 -0.04 1.21 1.31 1d7nA6 ILE 13 HG23 0.00 -0.00 0.01 -0.04 0.93 0.89 1d7nA6 ILE 13 HD13 0.00 -0.05 0.02 -0.04 0.88 0.80 1d7nA6 LEU 14 H 0.00 0.14 -0.94 -0.55 8.37 7.02 1d7nA6 LEU 14 HA 0.00 0.10 0.19 -0.75 4.35 3.89 1d7nA6 LEU 14 HB2 0.00 -0.00 -0.00 -0.04 1.64 1.59 1d7nA6 LEU 14 HB3 0.00 0.02 -0.22 -0.04 1.64 1.39 1d7nA6 LEU 14 HG 0.00 -0.03 -0.09 -0.04 1.64 1.47 1d7nA6 LEU 14 HD13 0.00 0.09 -0.15 -0.04 0.93 0.82 1d7nA6 LEU 14 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83