============================================================================= 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 ============================================================================= 1d7nA5 ILE 1 HA 0.00 -0.02 0.19 -0.75 4.18 3.60 1d7nA5 ILE 1 HB 0.00 -0.05 0.01 -0.04 1.89 1.81 1d7nA5 ILE 1 HG12 0.00 0.03 0.04 -0.04 1.49 1.51 1d7nA5 ILE 1 HG13 0.00 0.05 0.06 -0.04 1.21 1.27 1d7nA5 ILE 1 HG23 0.00 -0.04 0.06 -0.04 0.93 0.91 1d7nA5 ILE 1 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1d7nA5 ASN 2 H 0.00 0.13 0.01 -0.55 8.53 8.12 1d7nA5 ASN 2 HA 0.00 0.09 0.40 -0.75 4.76 4.50 1d7nA5 ASN 2 HB2 0.00 0.05 0.07 -0.04 2.88 2.96 1d7nA5 ASN 2 HB3 0.00 -0.05 0.27 -0.04 2.79 2.97 1d7nA5 ASN 2 HD21 0.00 -0.03 -0.12 -0.04 7.03 6.85 1d7nA5 ASN 2 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 1d7nA5 LEU 3 H 0.00 0.19 0.06 -0.55 8.37 8.07 1d7nA5 LEU 3 HA 0.00 0.22 0.80 -0.75 4.35 4.62 1d7nA5 LEU 3 HB2 0.00 0.10 0.10 -0.04 1.64 1.80 1d7nA5 LEU 3 HB3 0.00 0.01 0.12 -0.04 1.64 1.74 1d7nA5 LEU 3 HG 0.00 -0.03 -0.24 -0.04 1.64 1.33 1d7nA5 LEU 3 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 1d7nA5 LEU 3 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1d7nA5 LYS 4 H 0.00 0.03 0.04 -0.55 8.42 7.94 1d7nA5 LYS 4 HA 0.00 0.16 0.62 -0.75 4.32 4.35 1d7nA5 LYS 4 HB2 0.00 0.06 0.08 -0.04 1.87 1.98 1d7nA5 LYS 4 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 1d7nA5 LYS 4 HG2 0.00 0.03 -0.10 -0.04 1.46 1.35 1d7nA5 LYS 4 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1d7nA5 LYS 4 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1d7nA5 LYS 4 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1d7nA5 LYS 4 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 1d7nA5 LYS 4 HE3 0.00 0.05 -0.01 -0.04 2.99 2.98 1d7nA5 ALA 5 H 0.00 -0.12 -0.70 -0.55 8.40 7.03 1d7nA5 ALA 5 HA 0.00 0.16 0.63 -0.75 4.34 4.38 1d7nA5 ALA 5 HB3 0.00 0.20 0.09 -0.04 1.41 1.67 1d7nA5 LEU 6 H 0.00 0.02 -0.37 -0.55 8.37 7.47 1d7nA5 LEU 6 HA 0.00 0.10 0.48 -0.75 4.35 4.17 1d7nA5 LEU 6 HB2 0.00 0.03 0.26 -0.04 1.64 1.89 1d7nA5 LEU 6 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1d7nA5 LEU 6 HG 0.00 0.00 0.06 -0.04 1.64 1.66 1d7nA5 LEU 6 HD13 0.00 0.05 0.10 -0.04 0.93 1.04 1d7nA5 LEU 6 HD23 0.00 0.01 0.03 -0.04 0.89 0.88 1d7nA5 ALA 7 H 0.00 -0.08 -0.67 -0.55 8.40 7.11 1d7nA5 ALA 7 HA 0.00 0.13 0.54 -0.75 4.34 4.26 1d7nA5 ALA 7 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1d7nA5 ALA 8 H 0.00 0.18 -0.43 -0.55 8.40 7.60 1d7nA5 ALA 8 HA 0.00 0.10 0.65 -0.75 4.34 4.34 1d7nA5 ALA 8 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1d7nA5 LEU 9 H 0.00 0.10 -0.42 -0.55 8.37 7.51 1d7nA5 LEU 9 HA 0.00 0.03 0.60 -0.75 4.35 4.23 1d7nA5 LEU 9 HB2 0.00 0.01 0.16 -0.04 1.64 1.78 1d7nA5 LEU 9 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 1d7nA5 LEU 9 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 1d7nA5 LEU 9 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 1d7nA5 LEU 9 HD23 0.00 0.07 -0.03 -0.04 0.89 0.88 1d7nA5 ALA 10 H 0.00 0.14 -0.41 -0.55 8.40 7.58 1d7nA5 ALA 10 HA 0.00 0.13 0.66 -0.75 4.34 4.38 1d7nA5 ALA 10 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1d7nA5 LYS 11 H 0.00 0.11 -0.41 -0.55 8.42 7.57 1d7nA5 LYS 11 HA 0.00 0.06 0.48 -0.75 4.32 4.11 1d7nA5 LYS 11 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 1d7nA5 LYS 11 HB3 0.00 0.02 0.33 -0.04 1.79 2.10 1d7nA5 LYS 11 HG2 0.00 0.04 -0.26 -0.04 1.46 1.20 1d7nA5 LYS 11 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.38 1d7nA5 LYS 11 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1d7nA5 LYS 11 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 1d7nA5 LYS 11 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1d7nA5 LYS 11 HE3 0.00 0.05 0.04 -0.04 2.99 3.04 1d7nA5 LYS 12 H 0.00 0.06 -0.35 -0.55 8.42 7.58 1d7nA5 LYS 12 HA 0.00 0.14 0.56 -0.75 4.32 4.27 1d7nA5 LYS 12 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1d7nA5 LYS 12 HB3 0.00 -0.12 0.14 -0.04 1.79 1.77 1d7nA5 LYS 12 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1d7nA5 LYS 12 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 1d7nA5 LYS 12 HD2 0.00 -0.10 -0.21 -0.04 1.69 1.34 1d7nA5 LYS 12 HD3 0.00 0.08 -1.15 -0.04 1.68 0.57 1d7nA5 LYS 12 HE2 0.00 0.05 -0.12 -0.04 2.99 2.88 1d7nA5 LYS 12 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1d7nA5 ILE 13 H 0.00 0.11 -0.22 -0.55 8.25 7.59 1d7nA5 ILE 13 HA 0.00 0.17 0.34 -0.75 4.18 3.94 1d7nA5 ILE 13 HB 0.00 0.25 0.03 -0.04 1.89 2.13 1d7nA5 ILE 13 HG12 0.00 -0.06 0.01 -0.04 1.49 1.39 1d7nA5 ILE 13 HG13 0.00 -0.00 0.07 -0.04 1.21 1.24 1d7nA5 ILE 13 HG23 0.00 -0.04 0.14 -0.04 0.93 0.99 1d7nA5 ILE 13 HD13 0.00 -0.05 -0.23 -0.04 0.88 0.56 1d7nA5 LEU 14 H 0.00 0.08 -0.09 -0.55 8.37 7.82 1d7nA5 LEU 14 HA 0.00 0.20 0.50 -0.75 4.35 4.30 1d7nA5 LEU 14 HB2 0.00 0.05 -0.03 -0.04 1.64 1.63 1d7nA5 LEU 14 HB3 0.00 -0.03 0.05 -0.04 1.64 1.61 1d7nA5 LEU 14 HG 0.00 0.02 0.02 -0.04 1.64 1.64 1d7nA5 LEU 14 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1d7nA5 LEU 14 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85