============================================================================= 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 ============================================================================= 1zv8H1 ASP 1 HA 0.00 -0.11 0.21 -0.75 4.63 3.98 1zv8H1 ASP 1 HB2 0.00 -0.01 0.18 -0.04 2.71 2.83 1zv8H1 ASP 1 HB3 0.00 -0.02 -0.06 -0.04 2.70 2.59 1zv8H1 ILE 2 H 0.00 0.18 0.16 -0.55 8.25 8.03 1zv8H1 ILE 2 HA 0.00 0.02 0.35 -0.75 4.18 3.79 1zv8H1 ILE 2 HB 0.00 0.03 0.10 -0.04 1.89 1.98 1zv8H1 ILE 2 HG12 0.00 0.04 -0.16 -0.04 1.49 1.32 1zv8H1 ILE 2 HG13 0.00 0.01 -0.03 -0.04 1.21 1.15 1zv8H1 ILE 2 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1zv8H1 ILE 2 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1zv8H1 SER 3 H 0.00 0.27 0.17 -0.55 8.46 8.35 1zv8H1 SER 3 HA 0.00 0.07 0.59 -0.75 4.49 4.39 1zv8H1 SER 3 HB2 0.00 -0.05 0.11 -0.04 3.95 3.98 1zv8H1 SER 3 HB3 0.00 0.12 -0.37 -0.04 3.93 3.65 1zv8H1 GLY 4 H 0.00 0.16 0.15 -0.55 8.43 8.19 1zv8H1 GLY 4 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 1zv8H1 GLY 4 HA3 0.00 0.11 0.42 -0.51 4.01 4.03 1zv8H1 ILE 5 H 0.00 0.08 -0.15 -0.55 8.25 7.64 1zv8H1 ILE 5 HA 0.00 0.23 0.97 -0.75 4.18 4.63 1zv8H1 ILE 5 HB 0.00 -0.04 -0.01 -0.04 1.89 1.80 1zv8H1 ILE 5 HG12 0.00 0.09 -0.21 -0.04 1.49 1.32 1zv8H1 ILE 5 HG13 0.00 0.10 -0.44 -0.04 1.21 0.83 1zv8H1 ILE 5 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.71 1zv8H1 ILE 5 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1zv8H1 ASN 6 H 0.00 0.30 0.13 -0.55 8.53 8.41 1zv8H1 ASN 6 HA 0.00 0.13 0.84 -0.75 4.76 4.97 1zv8H1 ASN 6 HB2 0.00 0.01 -0.26 -0.04 2.88 2.59 1zv8H1 ASN 6 HB3 0.00 -0.02 -0.04 -0.04 2.79 2.69 1zv8H1 ASN 6 HD21 0.00 0.00 -0.15 -0.04 7.03 6.84 1zv8H1 ASN 6 HD22 0.00 -0.07 -0.29 -0.04 7.74 7.33 1zv8H1 ALA 7 H 0.00 0.16 0.13 -0.55 8.40 8.14 1zv8H1 ALA 7 HA 0.00 0.08 0.70 -0.75 4.34 4.37 1zv8H1 ALA 7 HB3 0.00 0.02 0.07 -0.04 1.41 1.45 1zv8H1 SER 8 H 0.00 0.10 0.17 -0.55 8.46 8.19 1zv8H1 SER 8 HA 0.00 0.11 0.48 -0.75 4.49 4.33 1zv8H1 SER 8 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1zv8H1 SER 8 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 1zv8H1 VAL 9 H 0.00 0.12 0.18 -0.55 8.24 7.99 1zv8H1 VAL 9 HA 0.00 0.17 0.89 -0.75 4.13 4.43 1zv8H1 VAL 9 HB 0.00 0.04 0.05 -0.04 2.12 2.17 1zv8H1 VAL 9 HG13 0.00 -0.01 0.01 -0.04 0.97 0.92 1zv8H1 VAL 9 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1zv8H1 VAL 10 H 0.00 0.15 0.15 -0.55 8.24 7.99 1zv8H1 VAL 10 HA 0.00 0.22 0.93 -0.75 4.13 4.53 1zv8H1 VAL 10 HB 0.00 0.05 -0.03 -0.04 2.12 2.11 1zv8H1 VAL 10 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1zv8H1 VAL 10 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 1zv8H1 ASN 11 H 0.00 0.25 0.05 -0.55 8.53 8.28 1zv8H1 ASN 11 HA 0.00 0.18 0.97 -0.75 4.76 5.15 1zv8H1 ASN 11 HB2 0.00 0.10 -0.19 -0.04 2.88 2.75 1zv8H1 ASN 11 HB3 0.00 0.03 0.17 -0.04 2.79 2.94 1zv8H1 ASN 11 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1zv8H1 ASN 11 HD22 0.00 0.07 -0.01 -0.04 7.74 7.76 1zv8H1 ILE 12 H 0.00 0.24 0.08 -0.55 8.25 8.02 1zv8H1 ILE 12 HA 0.00 0.24 0.93 -0.75 4.18 4.60 1zv8H1 ILE 12 HB 0.00 -0.01 0.20 -0.04 1.89 2.03 1zv8H1 ILE 12 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 1zv8H1 ILE 12 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.09 1zv8H1 ILE 12 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 1zv8H1 ILE 12 HD13 0.00 0.03 -0.01 -0.04 0.88 0.86 1zv8H1 GLN 13 H 0.00 0.20 -0.04 -0.55 8.47 8.08 1zv8H1 GLN 13 HA 0.00 0.13 0.18 -0.75 4.36 3.91 1zv8H1 GLN 13 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 1zv8H1 GLN 13 HB3 0.00 0.04 -0.02 -0.04 2.02 2.00 1zv8H1 GLN 13 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 1zv8H1 GLN 13 HG3 0.00 0.02 -0.05 -0.04 2.39 2.32 1zv8H1 GLN 13 HE21 0.00 0.06 -0.00 -0.04 6.97 6.98 1zv8H1 GLN 13 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1zv8H1 LYS 14 H 0.00 0.11 -0.10 -0.55 8.42 7.87 1zv8H1 LYS 14 HA 0.00 0.12 0.60 -0.75 4.32 4.28 1zv8H1 LYS 14 HB2 0.00 0.06 0.09 -0.04 1.87 1.98 1zv8H1 LYS 14 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 1zv8H1 LYS 14 HG2 0.00 -0.01 -0.22 -0.04 1.46 1.19 1zv8H1 LYS 14 HG3 0.00 0.05 -0.02 -0.04 1.46 1.45 1zv8H1 LYS 14 HD2 0.00 -0.12 -0.05 -0.04 1.69 1.49 1zv8H1 LYS 14 HD3 0.00 0.02 -0.17 -0.04 1.68 1.49 1zv8H1 LYS 14 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1zv8H1 LYS 14 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1zv8H1 GLU 15 H 0.00 0.10 -0.27 -0.55 8.60 7.88 1zv8H1 GLU 15 HA 0.00 0.10 0.62 -0.75 4.29 4.25 1zv8H1 GLU 15 HB2 0.00 0.10 0.14 -0.04 2.09 2.29 1zv8H1 GLU 15 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 1zv8H1 GLU 15 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1zv8H1 GLU 15 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1zv8H1 ILE 16 H 0.00 0.34 -0.13 -0.55 8.25 7.91 1zv8H1 ILE 16 HA 0.00 0.06 0.27 -0.75 4.18 3.75 1zv8H1 ILE 16 HB 0.00 0.01 0.19 -0.04 1.89 2.05 1zv8H1 ILE 16 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 1zv8H1 ILE 16 HG13 0.00 0.04 0.05 -0.04 1.21 1.26 1zv8H1 ILE 16 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1zv8H1 ILE 16 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.75 1zv8H1 ASP 17 H 0.00 0.62 -0.02 -0.55 8.40 8.45 1zv8H1 ASP 17 HA 0.00 0.02 0.55 -0.75 4.63 4.45 1zv8H1 ASP 17 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 1zv8H1 ASP 17 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1zv8H1 ARG 18 H 0.00 0.48 -0.23 -0.55 8.46 8.16 1zv8H1 ARG 18 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1zv8H1 ARG 18 HB2 0.00 0.01 0.13 -0.04 1.90 2.01 1zv8H1 ARG 18 HB3 0.00 0.09 0.22 -0.04 1.80 2.06 1zv8H1 ARG 18 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 1zv8H1 ARG 18 HG3 0.00 -0.05 -0.12 -0.04 1.67 1.46 1zv8H1 ARG 18 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 1zv8H1 ARG 18 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1zv8H1 LEU 19 H 0.00 0.51 -0.26 -0.55 8.37 8.08 1zv8H1 LEU 19 HA 0.00 0.00 0.26 -0.75 4.35 3.86 1zv8H1 LEU 19 HB2 0.00 0.15 0.19 -0.04 1.64 1.93 1zv8H1 LEU 19 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1zv8H1 LEU 19 HG 0.00 0.12 0.09 -0.04 1.64 1.80 1zv8H1 LEU 19 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1zv8H1 LEU 19 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 1zv8H1 ASN 20 H 0.00 0.40 -0.16 -0.55 8.53 8.21 1zv8H1 ASN 20 HA 0.00 0.02 0.32 -0.75 4.76 4.34 1zv8H1 ASN 20 HB2 0.00 0.08 0.18 -0.04 2.88 3.10 1zv8H1 ASN 20 HB3 0.00 -0.04 0.05 -0.04 2.79 2.76 1zv8H1 ASN 20 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.93 1zv8H1 ASN 20 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67 1zv8H1 GLU 21 H 0.00 0.53 -0.18 -0.55 8.60 8.40 1zv8H1 GLU 21 HA 0.00 0.00 0.54 -0.75 4.29 4.08 1zv8H1 GLU 21 HB2 0.00 0.01 0.11 -0.04 2.09 2.16 1zv8H1 GLU 21 HB3 0.00 0.10 0.17 -0.04 1.99 2.23 1zv8H1 GLU 21 HG2 0.00 -0.02 -0.17 -0.04 2.34 2.11 1zv8H1 GLU 21 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1zv8H1 VAL 22 H 0.00 0.73 0.01 -0.55 8.24 8.43 1zv8H1 VAL 22 HA 0.00 0.00 0.59 -0.75 4.13 3.97 1zv8H1 VAL 22 HB 0.00 0.09 0.17 -0.04 2.12 2.34 1zv8H1 VAL 22 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1zv8H1 VAL 22 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1zv8H1 ALA 23 H 0.00 0.59 -0.09 -0.55 8.40 8.35 1zv8H1 ALA 23 HA 0.00 -0.00 0.41 -0.75 4.34 4.00 1zv8H1 ALA 23 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1zv8H1 LYS 24 H 0.00 0.45 -0.16 -0.55 8.42 8.16 1zv8H1 LYS 24 HA 0.00 0.03 0.51 -0.75 4.32 4.11 1zv8H1 LYS 24 HB2 0.00 0.08 0.21 -0.04 1.87 2.11 1zv8H1 LYS 24 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1zv8H1 LYS 24 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 1zv8H1 LYS 24 HG3 0.00 0.10 0.08 -0.04 1.46 1.60 1zv8H1 LYS 24 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1zv8H1 LYS 24 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1zv8H1 LYS 24 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 1zv8H1 LYS 24 HE3 0.00 0.02 -0.11 -0.04 2.99 2.86 1zv8H1 ASN 25 H 0.00 0.66 0.01 -0.55 8.53 8.66 1zv8H1 ASN 25 HA 0.00 -0.02 0.41 -0.75 4.76 4.40 1zv8H1 ASN 25 HB2 0.00 0.14 0.24 -0.04 2.88 3.22 1zv8H1 ASN 25 HB3 0.00 -0.07 -0.00 -0.04 2.79 2.68 1zv8H1 ASN 25 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 1zv8H1 ASN 25 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1zv8H1 LEU 26 H 0.00 0.47 -0.36 -0.55 8.37 7.93 1zv8H1 LEU 26 HA 0.00 0.03 0.43 -0.75 4.35 4.05 1zv8H1 LEU 26 HB2 0.00 0.19 0.10 -0.04 1.64 1.89 1zv8H1 LEU 26 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 1zv8H1 LEU 26 HG 0.00 0.14 -0.00 -0.04 1.64 1.74 1zv8H1 LEU 26 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.83 1zv8H1 LEU 26 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1zv8H1 ASN 27 H 0.00 0.44 -0.27 -0.55 8.53 8.15 1zv8H1 ASN 27 HA 0.00 -0.00 0.60 -0.75 4.76 4.60 1zv8H1 ASN 27 HB2 0.00 0.22 0.13 -0.04 2.88 3.19 1zv8H1 ASN 27 HB3 0.00 -0.07 0.02 -0.04 2.79 2.71 1zv8H1 ASN 27 HD21 0.00 -0.08 0.08 -0.04 7.03 6.98 1zv8H1 ASN 27 HD22 0.00 0.06 0.13 -0.04 7.74 7.89 1zv8H1 GLU 28 H 0.00 0.54 -0.32 -0.55 8.60 8.28 1zv8H1 GLU 28 HA 0.00 0.05 0.52 -0.75 4.29 4.11 1zv8H1 GLU 28 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1zv8H1 GLU 28 HB3 0.00 -0.06 0.14 -0.04 1.99 2.03 1zv8H1 GLU 28 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 1zv8H1 GLU 28 HG3 0.00 0.16 0.17 -0.04 2.34 2.63 1zv8H1 SER 29 H 0.00 0.51 -0.40 -0.55 8.46 8.02 1zv8H1 SER 29 HA 0.00 0.08 0.48 -0.75 4.49 4.30 1zv8H1 SER 29 HB2 0.00 0.13 0.15 -0.04 3.95 4.19 1zv8H1 SER 29 HB3 0.00 -0.07 0.08 -0.04 3.93 3.90 1zv8H1 LEU 30 H 0.00 0.28 -0.31 -0.55 8.37 7.80 1zv8H1 LEU 30 HA 0.00 -0.00 0.39 -0.75 4.35 3.99 1zv8H1 LEU 30 HB2 0.00 0.15 0.11 -0.04 1.64 1.85 1zv8H1 LEU 30 HB3 0.00 -0.06 0.03 -0.04 1.64 1.56 1zv8H1 LEU 30 HG 0.00 0.12 0.08 -0.04 1.64 1.80 1zv8H1 LEU 30 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1zv8H1 LEU 30 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1zv8H1 ILE 31 H 0.00 0.10 0.16 -0.55 8.25 7.96 1zv8H1 ILE 31 HA 0.00 0.26 0.99 -0.75 4.18 4.67 1zv8H1 ILE 31 HB 0.00 -0.06 0.08 -0.04 1.89 1.86 1zv8H1 ILE 31 HG12 0.00 0.03 -0.06 -0.04 1.49 1.41 1zv8H1 ILE 31 HG13 0.00 0.12 -0.11 -0.04 1.21 1.17 1zv8H1 ILE 31 HG23 0.00 -0.01 -0.30 -0.04 0.93 0.58 1zv8H1 ILE 31 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.81 1zv8H1 ASP 32 H 0.00 0.24 0.08 -0.55 8.40 8.17 1zv8H1 ASP 32 HA 0.00 0.06 0.47 -0.75 4.63 4.40 1zv8H1 ASP 32 HB2 0.00 0.09 0.12 -0.04 2.71 2.88 1zv8H1 ASP 32 HB3 0.00 -0.00 0.20 -0.04 2.70 2.85 1zv8H1 LEU 33 H 0.00 0.25 0.22 -0.55 8.37 8.28 1zv8H1 LEU 33 HA 0.00 0.08 0.31 -0.75 4.35 3.99 1zv8H1 LEU 33 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 1zv8H1 LEU 33 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 1zv8H1 LEU 33 HG 0.00 0.00 0.18 -0.04 1.64 1.78 1zv8H1 LEU 33 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1zv8H1 LEU 33 HD23 0.00 0.01 0.03 -0.04 0.89 0.88 1zv8H1 GLN 34 H 0.00 -0.04 -0.76 -0.55 8.47 7.12 1zv8H1 GLN 34 HA 0.00 0.21 0.22 -0.75 4.36 4.03 1zv8H1 GLN 34 HB2 0.00 -0.01 -0.00 -0.04 2.15 2.09 1zv8H1 GLN 34 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1zv8H1 GLN 34 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 1zv8H1 GLN 34 HG3 0.00 0.05 -0.11 -0.04 2.39 2.28 1zv8H1 GLN 34 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 1zv8H1 GLN 34 HE22 0.00 0.04 -0.09 -0.04 7.69 7.60