============================================================================= 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 ============================================================================= 1d7nA7 ILE 1 HA 0.00 -0.03 0.18 -0.75 4.18 3.58 1d7nA7 ILE 1 HB 0.00 0.03 -0.09 -0.04 1.89 1.79 1d7nA7 ILE 1 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 1d7nA7 ILE 1 HG13 0.00 0.03 0.03 -0.04 1.21 1.23 1d7nA7 ILE 1 HG23 0.00 -0.10 0.05 -0.04 0.93 0.84 1d7nA7 ILE 1 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1d7nA7 ASN 2 H 0.00 0.01 0.12 -0.55 8.53 8.12 1d7nA7 ASN 2 HA 0.00 0.24 0.63 -0.75 4.76 4.87 1d7nA7 ASN 2 HB2 0.00 0.05 0.23 -0.04 2.88 3.12 1d7nA7 ASN 2 HB3 0.00 -0.72 0.13 -0.04 2.79 2.16 1d7nA7 ASN 2 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1d7nA7 ASN 2 HD22 0.00 0.06 0.01 -0.04 7.74 7.77 1d7nA7 LEU 3 H 0.00 0.10 0.04 -0.55 8.37 7.97 1d7nA7 LEU 3 HA 0.00 0.08 0.39 -0.75 4.35 4.07 1d7nA7 LEU 3 HB2 0.00 0.13 -0.25 -0.04 1.64 1.48 1d7nA7 LEU 3 HB3 0.00 0.17 0.35 -0.04 1.64 2.11 1d7nA7 LEU 3 HG 0.00 0.05 -0.00 -0.04 1.64 1.65 1d7nA7 LEU 3 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1d7nA7 LEU 3 HD23 0.00 -0.02 0.05 -0.04 0.89 0.87 1d7nA7 LYS 4 H 0.00 0.38 -0.72 -0.55 8.42 7.53 1d7nA7 LYS 4 HA 0.00 0.15 0.74 -0.75 4.32 4.45 1d7nA7 LYS 4 HB2 0.00 0.11 0.07 -0.04 1.87 2.01 1d7nA7 LYS 4 HB3 0.00 0.05 -0.04 -0.04 1.79 1.77 1d7nA7 LYS 4 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 1d7nA7 LYS 4 HG3 0.00 -0.05 0.10 -0.04 1.46 1.47 1d7nA7 LYS 4 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1d7nA7 LYS 4 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 1d7nA7 LYS 4 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1d7nA7 LYS 4 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1d7nA7 ALA 5 H 0.00 -0.04 -0.16 -0.55 8.40 7.66 1d7nA7 ALA 5 HA 0.00 0.24 0.69 -0.75 4.34 4.52 1d7nA7 ALA 5 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1d7nA7 LEU 6 H 0.00 -0.08 -0.44 -0.55 8.37 7.30 1d7nA7 LEU 6 HA 0.00 0.14 0.46 -0.75 4.35 4.19 1d7nA7 LEU 6 HB2 0.00 0.12 0.22 -0.04 1.64 1.93 1d7nA7 LEU 6 HB3 0.00 0.10 0.01 -0.04 1.64 1.71 1d7nA7 LEU 6 HG 0.00 0.10 0.04 -0.04 1.64 1.73 1d7nA7 LEU 6 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.85 1d7nA7 LEU 6 HD23 0.00 -0.05 0.06 -0.04 0.89 0.86 1d7nA7 ALA 7 H 0.00 -0.09 -0.42 -0.55 8.40 7.35 1d7nA7 ALA 7 HA 0.00 0.15 0.55 -0.75 4.34 4.29 1d7nA7 ALA 7 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1d7nA7 ALA 8 H 0.00 0.03 -0.58 -0.55 8.40 7.30 1d7nA7 ALA 8 HA 0.00 0.11 0.51 -0.75 4.34 4.21 1d7nA7 ALA 8 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1d7nA7 LEU 9 H 0.00 0.05 -0.64 -0.55 8.37 7.23 1d7nA7 LEU 9 HA 0.00 -0.00 0.60 -0.75 4.35 4.19 1d7nA7 LEU 9 HB2 0.00 0.23 0.17 -0.04 1.64 2.00 1d7nA7 LEU 9 HB3 0.00 0.09 0.02 -0.04 1.64 1.71 1d7nA7 LEU 9 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1d7nA7 LEU 9 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 1d7nA7 LEU 9 HD23 0.00 -0.01 0.08 -0.04 0.89 0.92 1d7nA7 ALA 10 H 0.00 0.11 -0.39 -0.55 8.40 7.58 1d7nA7 ALA 10 HA 0.00 0.08 0.54 -0.75 4.34 4.20 1d7nA7 ALA 10 HB3 0.00 0.06 0.10 -0.04 1.41 1.52 1d7nA7 LYS 11 H 0.00 -0.08 -0.70 -0.55 8.42 7.09 1d7nA7 LYS 11 HA 0.00 0.03 0.26 -0.75 4.32 3.85 1d7nA7 LYS 11 HB2 0.00 -0.02 0.33 -0.04 1.87 2.14 1d7nA7 LYS 11 HB3 0.00 0.07 0.08 -0.04 1.79 1.89 1d7nA7 LYS 11 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1d7nA7 LYS 11 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1d7nA7 LYS 11 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1d7nA7 LYS 11 HD3 0.00 0.02 -0.02 -0.04 1.68 1.63 1d7nA7 LYS 11 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1d7nA7 LYS 11 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1d7nA7 LYS 12 H 0.00 0.03 -0.54 -0.55 8.42 7.36 1d7nA7 LYS 12 HA 0.00 0.14 0.62 -0.75 4.32 4.33 1d7nA7 LYS 12 HB2 0.00 0.08 0.12 -0.04 1.87 2.03 1d7nA7 LYS 12 HB3 0.00 -0.20 0.24 -0.04 1.79 1.78 1d7nA7 LYS 12 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1d7nA7 LYS 12 HG3 0.00 -0.08 -0.05 -0.04 1.46 1.29 1d7nA7 LYS 12 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1d7nA7 LYS 12 HD3 0.00 0.12 0.07 -0.04 1.68 1.83 1d7nA7 LYS 12 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1d7nA7 LYS 12 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1d7nA7 ILE 13 H 0.00 0.17 0.09 -0.55 8.25 7.96 1d7nA7 ILE 13 HA 0.00 0.03 0.32 -0.75 4.18 3.78 1d7nA7 ILE 13 HB 0.00 0.16 0.40 -0.04 1.89 2.41 1d7nA7 ILE 13 HG12 0.00 0.10 -0.92 -0.04 1.49 0.63 1d7nA7 ILE 13 HG13 0.00 -0.07 -0.07 -0.04 1.21 1.03 1d7nA7 ILE 13 HG23 0.00 -0.04 0.11 -0.04 0.93 0.96 1d7nA7 ILE 13 HD13 0.00 0.04 0.07 -0.04 0.88 0.95 1d7nA7 LEU 14 H 0.00 0.01 -0.03 -0.55 8.37 7.81 1d7nA7 LEU 14 HA 0.00 0.12 0.30 -0.75 4.35 4.02 1d7nA7 LEU 14 HB2 0.00 0.04 0.04 -0.04 1.64 1.68 1d7nA7 LEU 14 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1d7nA7 LEU 14 HG 0.00 -0.00 -0.01 -0.04 1.64 1.59 1d7nA7 LEU 14 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1d7nA7 LEU 14 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85