============================================================================= 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 ============================================================================= 1p83A1 ALA 1 H 0.00 0.00 0.07 -0.55 8.40 7.92 1p83A1 ALA 1 HA 0.00 0.04 0.12 -0.75 4.34 3.74 1p83A1 ALA 1 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1p83A1 LYS 2 H 0.00 0.15 0.07 -0.55 8.42 8.08 1p83A1 LYS 2 HA 0.00 0.17 0.34 -0.75 4.32 4.08 1p83A1 LYS 2 HB2 0.00 0.10 0.09 -0.04 1.87 2.01 1p83A1 LYS 2 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 1p83A1 LYS 2 HG2 0.00 0.12 -0.39 -0.04 1.46 1.16 1p83A1 LYS 2 HG3 0.00 0.04 -0.04 -0.04 1.46 1.41 1p83A1 LYS 2 HD2 0.00 0.07 0.00 -0.04 1.69 1.72 1p83A1 LYS 2 HD3 0.00 -0.25 -0.02 -0.04 1.68 1.37 1p83A1 LYS 2 HE2 0.00 0.09 -0.06 -0.04 2.99 2.97 1p83A1 LYS 2 HE3 0.00 0.08 -0.04 -0.04 2.99 3.00 1p83A1 VAL 3 H 0.00 -0.10 -0.68 -0.55 8.24 6.91 1p83A1 VAL 3 HA 0.00 0.07 0.25 -0.75 4.13 3.69 1p83A1 VAL 3 HB 0.00 0.02 0.05 -0.04 2.12 2.15 1p83A1 VAL 3 HG13 0.00 0.07 -0.02 -0.04 0.97 0.98 1p83A1 VAL 3 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.88 1p83A1 ASN 4 H 0.00 0.05 0.05 -0.55 8.53 8.08 1p83A1 ASN 4 HA 0.00 0.00 0.35 -0.75 4.76 4.35 1p83A1 ASN 4 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 1p83A1 ASN 4 HB3 0.00 0.02 -0.07 -0.04 2.79 2.70 1p83A1 ASN 4 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 1p83A1 ASN 4 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1p83A1 ILE 5 H 0.00 0.66 -0.88 -0.55 8.25 7.49 1p83A1 ILE 5 HA 0.00 -0.02 0.54 -0.75 4.18 3.94 1p83A1 ILE 5 HB 0.00 -0.09 -0.69 -0.04 1.89 1.06 1p83A1 ILE 5 HG12 0.00 0.02 -0.21 -0.04 1.49 1.26 1p83A1 ILE 5 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 1p83A1 ILE 5 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1p83A1 ILE 5 HD13 0.00 -0.04 -0.29 -0.04 0.88 0.51 1p83A1 LYS 6 H 0.00 0.24 0.18 -0.55 8.42 8.29 1p83A1 LYS 6 HA 0.00 -0.12 0.41 -0.75 4.32 3.86 1p83A1 LYS 6 HB2 0.00 0.31 -0.04 -0.04 1.87 2.10 1p83A1 LYS 6 HB3 0.00 -0.14 0.18 -0.04 1.79 1.78 1p83A1 LYS 6 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.34 1p83A1 LYS 6 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 1p83A1 LYS 6 HD2 0.00 0.01 0.05 -0.04 1.69 1.70 1p83A1 LYS 6 HD3 0.00 -0.12 0.11 -0.04 1.68 1.63 1p83A1 LYS 6 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1p83A1 LYS 6 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 1p83A1 PRO 7 HA 0.00 0.23 0.54 -0.51 4.44 4.70 1p83A1 PRO 7 HB2 0.00 -0.06 -0.05 -0.04 2.28 2.13 1p83A1 PRO 7 HB3 0.00 0.11 -0.06 -0.04 2.02 2.03 1p83A1 PRO 7 HG2 0.00 -0.06 0.09 -0.04 2.03 2.02 1p83A1 PRO 7 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 1p83A1 PRO 7 HD2 0.00 -0.10 0.25 -0.04 3.68 3.79 1p83A1 PRO 7 HD3 0.00 0.32 -0.03 -0.04 3.65 3.90 1p83A1 LEU 8 H 0.00 0.14 0.02 -0.55 8.37 7.98 1p83A1 LEU 8 HA 0.00 0.22 0.74 -0.75 4.35 4.55 1p83A1 LEU 8 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1p83A1 LEU 8 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1p83A1 LEU 8 HG 0.00 0.03 -0.06 -0.04 1.64 1.58 1p83A1 LEU 8 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1p83A1 LEU 8 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1p83A1 GLU 9 H 0.00 0.08 -0.16 -0.55 8.60 7.98 1p83A1 GLU 9 HA 0.00 0.06 0.35 -0.75 4.29 3.95 1p83A1 GLU 9 HB2 0.00 0.03 0.12 -0.04 2.09 2.19 1p83A1 GLU 9 HB3 0.00 -0.08 0.13 -0.04 1.99 2.00 1p83A1 GLU 9 HG2 0.00 0.21 -0.23 -0.04 2.34 2.27 1p83A1 GLU 9 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.18 1p83A1 ASP 10 H 0.00 0.16 -0.95 -0.55 8.40 7.06 1p83A1 ASP 10 HA 0.00 0.16 0.78 -0.75 4.63 4.82 1p83A1 ASP 10 HB2 0.00 0.18 0.03 -0.04 2.71 2.88 1p83A1 ASP 10 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1p83A1 LYS 11 H 0.00 0.41 -0.21 -0.55 8.42 8.07 1p83A1 LYS 11 HA 0.00 0.19 0.86 -0.75 4.32 4.62 1p83A1 LYS 11 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1p83A1 LYS 11 HB3 0.00 -0.00 0.11 -0.04 1.79 1.86 1p83A1 LYS 11 HG2 0.00 -0.11 0.20 -0.04 1.46 1.50 1p83A1 LYS 11 HG3 0.00 -0.08 0.14 -0.04 1.46 1.48 1p83A1 LYS 11 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 1p83A1 LYS 11 HD3 0.00 -0.01 -0.11 -0.04 1.68 1.52 1p83A1 LYS 11 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1p83A1 LYS 11 HE3 0.00 -0.00 0.07 -0.04 2.99 3.02 1p83A1 ILE 12 H 0.00 0.54 0.13 -0.55 8.25 8.37 1p83A1 ILE 12 HA 0.00 0.18 0.72 -0.75 4.18 4.32 1p83A1 ILE 12 HB 0.00 0.01 0.07 -0.04 1.89 1.92 1p83A1 ILE 12 HG12 0.00 -0.07 -0.15 -0.04 1.49 1.23 1p83A1 ILE 12 HG13 0.00 0.09 0.10 -0.04 1.21 1.36 1p83A1 ILE 12 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1p83A1 ILE 12 HD13 0.00 0.03 -0.32 -0.04 0.88 0.55 1p83A1 LEU 13 H 0.00 0.07 -0.39 -0.55 8.37 7.51 1p83A1 LEU 13 HA 0.00 0.15 0.70 -0.75 4.35 4.45 1p83A1 LEU 13 HB2 0.00 0.10 0.26 -0.04 1.64 1.96 1p83A1 LEU 13 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1p83A1 LEU 13 HG 0.00 -0.03 0.12 -0.04 1.64 1.69 1p83A1 LEU 13 HD13 0.00 -0.03 0.07 -0.04 0.93 0.92 1p83A1 LEU 13 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1p83A1 VAL 14 H 0.00 0.29 -0.21 -0.55 8.24 7.77 1p83A1 VAL 14 HA 0.00 -0.05 0.15 -0.75 4.13 3.48 1p83A1 VAL 14 HB 0.00 0.11 0.02 -0.04 2.12 2.22 1p83A1 VAL 14 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.67 1p83A1 VAL 14 HG23 0.00 0.06 0.01 -0.04 0.95 0.98 1p83A1 GLN 15 H 0.00 0.03 -1.42 -0.55 8.47 6.53 1p83A1 GLN 15 HA 0.00 0.07 0.34 -0.75 4.36 4.02 1p83A1 GLN 15 HB2 0.00 0.07 -0.04 -0.04 2.15 2.15 1p83A1 GLN 15 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.96 1p83A1 GLN 15 HG2 0.00 -0.03 -0.19 -0.04 2.40 2.14 1p83A1 GLN 15 HG3 0.00 -0.06 -0.33 -0.04 2.39 1.96 1p83A1 GLN 15 HE21 0.00 0.06 0.06 -0.04 6.97 7.06 1p83A1 GLN 15 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 1p83A1 ALA 16 H 0.00 0.37 0.05 -0.55 8.40 8.27 1p83A1 ALA 16 HA 0.00 0.06 0.43 -0.75 4.34 4.07 1p83A1 ALA 16 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1p83A1 ASN 17 H 0.00 0.21 -0.86 -0.55 8.53 7.34 1p83A1 ASN 17 HA 0.00 0.19 0.55 -0.75 4.76 4.75 1p83A1 ASN 17 HB2 0.00 0.12 -0.05 -0.04 2.88 2.92 1p83A1 ASN 17 HB3 0.00 -0.35 -0.02 -0.04 2.79 2.38 1p83A1 ASN 17 HD21 0.00 0.16 -1.49 -0.04 7.03 5.66 1p83A1 ASN 17 HD22 0.00 0.03 -0.49 -0.04 7.74 7.24 1p83A1 GLU 18 H 0.00 0.53 -0.09 -0.55 8.60 8.49 1p83A1 GLU 18 HA 0.00 0.10 0.35 -0.75 4.29 3.99 1p83A1 GLU 18 HB2 0.00 -0.06 0.11 -0.04 2.09 2.10 1p83A1 GLU 18 HB3 0.00 0.14 -0.30 -0.04 1.99 1.79 1p83A1 GLU 18 HG2 0.00 -0.12 -0.08 -0.04 2.34 2.10 1p83A1 GLU 18 HG3 0.00 -0.05 -0.24 -0.04 2.34 2.00 1p83A1 ALA 19 H 0.00 -0.14 -0.34 -0.55 8.40 7.36 1p83A1 ALA 19 HA 0.00 0.02 0.22 -0.75 4.34 3.82 1p83A1 ALA 19 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1p83A1 GLU 20 H 0.00 0.02 -0.22 -0.55 8.60 7.86 1p83A1 GLU 20 HA 0.00 0.14 0.50 -0.75 4.29 4.17 1p83A1 GLU 20 HB2 0.00 -0.11 0.13 -0.04 2.09 2.07 1p83A1 GLU 20 HB3 0.00 0.13 0.13 -0.04 1.99 2.20 1p83A1 GLU 20 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 1p83A1 GLU 20 HG3 0.00 0.23 0.01 -0.04 2.34 2.54 1p83A1 THR 21 H 0.00 0.10 -0.03 -0.55 8.28 7.80 1p83A1 THR 21 HA 0.00 0.02 0.27 -0.75 4.39 3.94 1p83A1 THR 21 HB 0.00 0.22 0.42 -0.04 4.32 4.91 1p83A1 THR 21 HG23 0.00 -0.03 -0.31 -0.04 1.22 0.84 1p83A1 THR 22 H 0.00 0.12 0.05 -0.55 8.28 7.90 1p83A1 THR 22 HA 0.00 0.15 0.59 -0.75 4.39 4.37 1p83A1 THR 22 HB 0.00 -0.07 -0.02 -0.04 4.32 4.19 1p83A1 THR 22 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 1p83A1 THR 23 H 0.00 0.10 0.07 -0.55 8.28 7.90 1p83A1 THR 23 HA 0.00 0.28 0.86 -0.75 4.39 4.77 1p83A1 THR 23 HB 0.00 -0.05 0.16 -0.04 4.32 4.39 1p83A1 THR 23 HG23 0.00 0.04 -0.29 -0.04 1.22 0.93 1p83A1 ALA 24 H 0.00 0.16 0.12 -0.55 8.40 8.13 1p83A1 ALA 24 HA 0.00 0.07 0.49 -0.75 4.34 4.14 1p83A1 ALA 24 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1p83A1 SER 25 H 0.00 0.19 0.16 -0.55 8.46 8.27 1p83A1 SER 25 HA 0.00 0.20 0.54 -0.75 4.49 4.47 1p83A1 SER 25 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1p83A1 SER 25 HB3 0.00 0.04 0.08 -0.04 3.93 4.01