============================================================================= 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 ============================================================================= 1p83A15 ALA 1 H 0.00 0.00 0.06 -0.55 8.40 7.91 1p83A15 ALA 1 HA 0.00 -0.19 0.13 -0.75 4.34 3.53 1p83A15 ALA 1 HB3 0.00 -0.03 0.01 -0.04 1.41 1.34 1p83A15 LYS 2 H 0.00 -0.05 -0.01 -0.55 8.42 7.81 1p83A15 LYS 2 HA 0.00 0.15 0.34 -0.75 4.32 4.05 1p83A15 LYS 2 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 1p83A15 LYS 2 HB3 0.00 0.12 -0.29 -0.04 1.79 1.57 1p83A15 LYS 2 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 1p83A15 LYS 2 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 1p83A15 LYS 2 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 1p83A15 LYS 2 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 1p83A15 LYS 2 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1p83A15 LYS 2 HE3 0.00 0.37 0.25 -0.04 2.99 3.57 1p83A15 VAL 3 H 0.00 0.33 -0.04 -0.55 8.24 7.98 1p83A15 VAL 3 HA 0.00 0.07 0.32 -0.75 4.13 3.76 1p83A15 VAL 3 HB 0.00 0.37 0.55 -0.04 2.12 3.00 1p83A15 VAL 3 HG13 0.00 -0.02 -0.42 -0.04 0.97 0.50 1p83A15 VAL 3 HG23 0.00 -0.01 0.01 -0.04 0.95 0.90 1p83A15 ASN 4 H 0.00 0.17 0.05 -0.55 8.53 8.20 1p83A15 ASN 4 HA 0.00 0.15 0.50 -0.75 4.76 4.65 1p83A15 ASN 4 HB2 0.00 -0.01 0.10 -0.04 2.88 2.93 1p83A15 ASN 4 HB3 0.00 -0.00 -0.07 -0.04 2.79 2.67 1p83A15 ASN 4 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 1p83A15 ASN 4 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1p83A15 ILE 5 H 0.00 0.06 -0.24 -0.55 8.25 7.52 1p83A15 ILE 5 HA 0.00 0.25 0.72 -0.75 4.18 4.39 1p83A15 ILE 5 HB 0.00 -0.08 0.14 -0.04 1.89 1.92 1p83A15 ILE 5 HG12 0.00 -0.03 -0.14 -0.04 1.49 1.28 1p83A15 ILE 5 HG13 0.00 0.06 -0.08 -0.04 1.21 1.15 1p83A15 ILE 5 HG23 0.00 0.06 -0.43 -0.04 0.93 0.52 1p83A15 ILE 5 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 1p83A15 LYS 6 H 0.00 0.18 0.13 -0.55 8.42 8.17 1p83A15 LYS 6 HA 0.00 -0.02 0.39 -0.75 4.32 3.94 1p83A15 LYS 6 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1p83A15 LYS 6 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 1p83A15 LYS 6 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1p83A15 LYS 6 HG3 0.00 0.04 -0.11 -0.04 1.46 1.35 1p83A15 LYS 6 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1p83A15 LYS 6 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1p83A15 LYS 6 HE2 0.00 -0.11 0.10 -0.04 2.99 2.93 1p83A15 LYS 6 HE3 0.00 0.04 0.07 -0.04 2.99 3.06 1p83A15 PRO 7 HA 0.00 0.19 0.53 -0.51 4.44 4.65 1p83A15 PRO 7 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 1p83A15 PRO 7 HB3 0.00 0.19 -0.01 -0.04 2.02 2.16 1p83A15 PRO 7 HG2 0.00 0.04 0.01 -0.04 2.03 2.03 1p83A15 PRO 7 HG3 0.00 0.18 -0.08 -0.04 2.03 2.09 1p83A15 PRO 7 HD2 0.00 0.01 0.12 -0.04 3.68 3.77 1p83A15 PRO 7 HD3 0.00 -0.06 -0.32 -0.04 3.65 3.23 1p83A15 LEU 8 H 0.00 0.11 -0.03 -0.55 8.37 7.90 1p83A15 LEU 8 HA 0.00 0.25 0.72 -0.75 4.35 4.57 1p83A15 LEU 8 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 1p83A15 LEU 8 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 1p83A15 LEU 8 HG 0.00 0.04 -0.06 -0.04 1.64 1.58 1p83A15 LEU 8 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1p83A15 LEU 8 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1p83A15 GLU 9 H 0.00 0.02 -0.22 -0.55 8.60 7.85 1p83A15 GLU 9 HA 0.00 0.09 0.34 -0.75 4.29 3.96 1p83A15 GLU 9 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 1p83A15 GLU 9 HB3 0.00 -0.14 0.12 -0.04 1.99 1.93 1p83A15 GLU 9 HG2 0.00 0.18 -0.22 -0.04 2.34 2.27 1p83A15 GLU 9 HG3 0.00 0.01 -0.17 -0.04 2.34 2.14 1p83A15 ASP 10 H 0.00 0.14 -0.94 -0.55 8.40 7.05 1p83A15 ASP 10 HA 0.00 0.17 0.75 -0.75 4.63 4.80 1p83A15 ASP 10 HB2 0.00 0.08 0.04 -0.04 2.71 2.79 1p83A15 ASP 10 HB3 0.00 0.07 -0.06 -0.04 2.70 2.66 1p83A15 LYS 11 H 0.00 0.35 -0.22 -0.55 8.42 7.99 1p83A15 LYS 11 HA 0.00 0.22 0.85 -0.75 4.32 4.63 1p83A15 LYS 11 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1p83A15 LYS 11 HB3 0.00 0.03 0.11 -0.04 1.79 1.88 1p83A15 LYS 11 HG2 0.00 -0.15 0.21 -0.04 1.46 1.48 1p83A15 LYS 11 HG3 0.00 -0.08 0.11 -0.04 1.46 1.46 1p83A15 LYS 11 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 1p83A15 LYS 11 HD3 0.00 0.02 -0.13 -0.04 1.68 1.53 1p83A15 LYS 11 HE2 0.00 -0.08 0.02 -0.04 2.99 2.89 1p83A15 LYS 11 HE3 0.00 -0.02 0.07 -0.04 2.99 3.00 1p83A15 ILE 12 H 0.00 0.55 0.13 -0.55 8.25 8.37 1p83A15 ILE 12 HA 0.00 0.20 0.72 -0.75 4.18 4.34 1p83A15 ILE 12 HB 0.00 0.01 0.07 -0.04 1.89 1.93 1p83A15 ILE 12 HG12 0.00 -0.07 -0.15 -0.04 1.49 1.22 1p83A15 ILE 12 HG13 0.00 0.10 0.08 -0.04 1.21 1.34 1p83A15 ILE 12 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1p83A15 ILE 12 HD13 0.00 0.02 -0.34 -0.04 0.88 0.52 1p83A15 LEU 13 H 0.00 0.07 -0.42 -0.55 8.37 7.47 1p83A15 LEU 13 HA 0.00 0.17 0.73 -0.75 4.35 4.50 1p83A15 LEU 13 HB2 0.00 0.15 0.21 -0.04 1.64 1.96 1p83A15 LEU 13 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.51 1p83A15 LEU 13 HG 0.00 -0.03 0.08 -0.04 1.64 1.65 1p83A15 LEU 13 HD13 0.00 -0.03 0.02 -0.04 0.93 0.87 1p83A15 LEU 13 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1p83A15 VAL 14 H 0.00 0.30 -0.24 -0.55 8.24 7.76 1p83A15 VAL 14 HA 0.00 -0.10 0.15 -0.75 4.13 3.42 1p83A15 VAL 14 HB 0.00 0.14 0.06 -0.04 2.12 2.28 1p83A15 VAL 14 HG13 0.00 0.01 -0.21 -0.04 0.97 0.72 1p83A15 VAL 14 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 1p83A15 GLN 15 H 0.00 -0.02 -1.42 -0.55 8.47 6.48 1p83A15 GLN 15 HA 0.00 0.14 0.47 -0.75 4.36 4.21 1p83A15 GLN 15 HB2 0.00 0.04 -0.05 -0.04 2.15 2.09 1p83A15 GLN 15 HB3 0.00 0.01 0.00 -0.04 2.02 1.99 1p83A15 GLN 15 HG2 0.00 0.02 -0.22 -0.04 2.40 2.16 1p83A15 GLN 15 HG3 0.00 -0.07 -0.56 -0.04 2.39 1.72 1p83A15 GLN 15 HE21 0.00 0.08 0.08 -0.04 6.97 7.09 1p83A15 GLN 15 HE22 0.00 -0.06 0.04 -0.04 7.69 7.63 1p83A15 ALA 16 H 0.00 0.22 0.05 -0.55 8.40 8.13 1p83A15 ALA 16 HA 0.00 0.11 0.52 -0.75 4.34 4.21 1p83A15 ALA 16 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1p83A15 ASN 17 H 0.00 0.55 -0.49 -0.55 8.53 8.05 1p83A15 ASN 17 HA 0.00 0.19 0.72 -0.75 4.76 4.91 1p83A15 ASN 17 HB2 0.00 -0.02 -0.31 -0.04 2.88 2.51 1p83A15 ASN 17 HB3 0.00 -0.31 0.01 -0.04 2.79 2.44 1p83A15 ASN 17 HD21 0.00 0.66 -0.01 -0.04 7.03 7.64 1p83A15 ASN 17 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 1p83A15 GLU 18 H 0.00 0.36 -0.34 -0.55 8.60 8.07 1p83A15 GLU 18 HA 0.00 0.11 0.36 -0.75 4.29 4.00 1p83A15 GLU 18 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 1p83A15 GLU 18 HB3 0.00 0.10 -0.36 -0.04 1.99 1.70 1p83A15 GLU 18 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.19 1p83A15 GLU 18 HG3 0.00 -0.04 -0.20 -0.04 2.34 2.06 1p83A15 ALA 19 H 0.00 -0.20 -0.30 -0.55 8.40 7.35 1p83A15 ALA 19 HA 0.00 -0.01 0.27 -0.75 4.34 3.84 1p83A15 ALA 19 HB3 0.00 0.01 0.21 -0.04 1.41 1.58 1p83A15 GLU 20 H 0.00 -0.02 -0.29 -0.55 8.60 7.73 1p83A15 GLU 20 HA 0.00 0.19 0.50 -0.75 4.29 4.22 1p83A15 GLU 20 HB2 0.00 -0.11 0.17 -0.04 2.09 2.11 1p83A15 GLU 20 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 1p83A15 GLU 20 HG2 0.00 0.02 -0.14 -0.04 2.34 2.18 1p83A15 GLU 20 HG3 0.00 0.21 -0.00 -0.04 2.34 2.51 1p83A15 THR 21 H 0.00 0.06 0.01 -0.55 8.28 7.80 1p83A15 THR 21 HA 0.00 -0.03 0.31 -0.75 4.39 3.92 1p83A15 THR 21 HB 0.00 -0.09 -0.09 -0.04 4.32 4.09 1p83A15 THR 21 HG23 0.00 0.01 -0.53 -0.04 1.22 0.66 1p83A15 THR 22 H 0.00 -0.01 -0.02 -0.55 8.28 7.70 1p83A15 THR 22 HA 0.00 0.30 0.89 -0.75 4.39 4.83 1p83A15 THR 22 HB 0.00 -0.13 0.15 -0.04 4.32 4.31 1p83A15 THR 22 HG23 0.00 0.01 -0.03 -0.04 1.22 1.15 1p83A15 THR 23 H 0.00 0.03 0.12 -0.55 8.28 7.88 1p83A15 THR 23 HA 0.00 0.07 0.46 -0.75 4.39 4.17 1p83A15 THR 23 HB 0.00 0.04 0.15 -0.04 4.32 4.47 1p83A15 THR 23 HG23 0.00 0.00 0.06 -0.04 1.22 1.24 1p83A15 ALA 24 H 0.00 0.08 0.16 -0.55 8.40 8.10 1p83A15 ALA 24 HA 0.00 0.20 0.74 -0.75 4.34 4.53 1p83A15 ALA 24 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 1p83A15 SER 25 H 0.00 0.09 0.04 -0.55 8.46 8.04 1p83A15 SER 25 HA 0.00 0.11 0.12 -0.75 4.49 3.97 1p83A15 SER 25 HB2 0.00 0.05 0.06 -0.04 3.95 4.03 1p83A15 SER 25 HB3 0.00 0.01 0.09 -0.04 3.93 3.98