============================================================================= 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 ============================================================================= 1p82A13 ALA 1 H 0.00 0.00 -0.03 -0.55 8.40 7.82 1p82A13 ALA 1 HA 0.00 -0.03 0.19 -0.75 4.34 3.75 1p82A13 ALA 1 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1p82A13 LYS 2 H 0.00 0.20 0.10 -0.55 8.42 8.16 1p82A13 LYS 2 HA 0.00 0.20 0.80 -0.75 4.32 4.56 1p82A13 LYS 2 HB2 0.00 0.04 0.04 -0.04 1.87 1.92 1p82A13 LYS 2 HB3 0.00 -0.06 0.17 -0.04 1.79 1.86 1p82A13 LYS 2 HG2 0.00 0.04 -0.08 -0.04 1.46 1.38 1p82A13 LYS 2 HG3 0.00 0.22 -0.75 -0.04 1.46 0.89 1p82A13 LYS 2 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.47 1p82A13 LYS 2 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 1p82A13 LYS 2 HE2 0.00 0.04 -0.05 -0.04 2.99 2.93 1p82A13 LYS 2 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 1p82A13 VAL 3 H 0.00 0.17 0.14 -0.55 8.24 8.00 1p82A13 VAL 3 HA 0.00 0.03 0.33 -0.75 4.13 3.74 1p82A13 VAL 3 HB 0.00 -0.00 0.17 -0.04 2.12 2.24 1p82A13 VAL 3 HG13 0.00 0.03 -0.33 -0.04 0.97 0.64 1p82A13 VAL 3 HG23 0.00 0.00 0.11 -0.04 0.95 1.02 1p82A13 ASN 4 H 0.00 0.08 -0.24 -0.55 8.53 7.83 1p82A13 ASN 4 HA 0.00 0.20 0.87 -0.75 4.76 5.08 1p82A13 ASN 4 HB2 0.00 0.07 -0.10 -0.04 2.88 2.82 1p82A13 ASN 4 HB3 0.00 0.02 0.20 -0.04 2.79 2.97 1p82A13 ASN 4 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 1p82A13 ASN 4 HD22 0.00 0.02 -0.01 -0.04 7.74 7.70 1p82A13 ILE 5 H 0.00 0.28 -0.11 -0.55 8.25 7.87 1p82A13 ILE 5 HA 0.00 0.21 0.93 -0.75 4.18 4.56 1p82A13 ILE 5 HB 0.00 -0.03 -0.11 -0.04 1.89 1.71 1p82A13 ILE 5 HG12 0.00 -0.01 0.05 -0.04 1.49 1.48 1p82A13 ILE 5 HG13 0.00 0.08 0.02 -0.04 1.21 1.27 1p82A13 ILE 5 HG23 0.00 0.02 -0.12 -0.04 0.93 0.78 1p82A13 ILE 5 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 1p82A13 LYS 6 H 0.00 0.09 0.12 -0.55 8.42 8.08 1p82A13 LYS 6 HA 0.00 0.11 0.44 -0.75 4.32 4.11 1p82A13 LYS 6 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1p82A13 LYS 6 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 1p82A13 LYS 6 HG2 0.00 -0.00 -0.12 -0.04 1.46 1.30 1p82A13 LYS 6 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 1p82A13 LYS 6 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1p82A13 LYS 6 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1p82A13 LYS 6 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1p82A13 LYS 6 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1p82A13 PRO 7 HA 0.00 0.15 0.51 -0.51 4.44 4.59 1p82A13 PRO 7 HB2 0.00 0.08 -0.08 -0.04 2.28 2.24 1p82A13 PRO 7 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 1p82A13 PRO 7 HG2 0.00 0.14 -0.08 -0.04 2.03 2.05 1p82A13 PRO 7 HG3 0.00 0.09 -0.02 -0.04 2.03 2.07 1p82A13 PRO 7 HD2 0.00 -0.08 -0.52 -0.04 3.68 3.05 1p82A13 PRO 7 HD3 0.00 0.11 0.07 -0.04 3.65 3.79 1p82A13 LEU 8 H 0.00 0.10 -0.33 -0.55 8.37 7.59 1p82A13 LEU 8 HA 0.00 0.09 0.47 -0.75 4.35 4.16 1p82A13 LEU 8 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 1p82A13 LEU 8 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 1p82A13 LEU 8 HG 0.00 -0.01 0.06 -0.04 1.64 1.65 1p82A13 LEU 8 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1p82A13 LEU 8 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1p82A13 GLU 9 H 0.00 0.91 -0.08 -0.55 8.60 8.89 1p82A13 GLU 9 HA 0.00 0.02 0.32 -0.75 4.29 3.87 1p82A13 GLU 9 HB2 0.00 0.17 0.21 -0.04 2.09 2.43 1p82A13 GLU 9 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 1p82A13 GLU 9 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1p82A13 GLU 9 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1p82A13 ASP 10 H 0.00 0.27 -0.71 -0.55 8.40 7.41 1p82A13 ASP 10 HA 0.00 0.03 0.39 -0.75 4.63 4.30 1p82A13 ASP 10 HB2 0.00 0.07 0.15 -0.04 2.71 2.88 1p82A13 ASP 10 HB3 0.00 0.16 0.17 -0.04 2.70 2.99 1p82A13 LYS 11 H 0.00 0.35 0.00 -0.55 8.42 8.22 1p82A13 LYS 11 HA 0.00 -0.01 0.36 -0.75 4.32 3.92 1p82A13 LYS 11 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 1p82A13 LYS 11 HB3 0.00 0.17 0.17 -0.04 1.79 2.10 1p82A13 LYS 11 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1p82A13 LYS 11 HG3 0.00 0.02 -0.19 -0.04 1.46 1.25 1p82A13 LYS 11 HD2 0.00 -0.06 0.23 -0.04 1.69 1.82 1p82A13 LYS 11 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 1p82A13 LYS 11 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1p82A13 LYS 11 HE3 0.00 -0.04 0.09 -0.04 2.99 3.00 1p82A13 ILE 12 H 0.00 0.24 -1.00 -0.55 8.25 6.94 1p82A13 ILE 12 HA 0.00 0.10 0.75 -0.75 4.18 4.28 1p82A13 ILE 12 HB 0.00 0.07 0.05 -0.04 1.89 1.97 1p82A13 ILE 12 HG12 0.00 -0.05 -0.16 -0.04 1.49 1.23 1p82A13 ILE 12 HG13 0.00 0.06 0.04 -0.04 1.21 1.27 1p82A13 ILE 12 HG23 0.00 -0.02 0.03 -0.04 0.93 0.90 1p82A13 ILE 12 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.70 1p82A13 LEU 13 H 0.00 0.51 0.35 -0.55 8.37 8.69 1p82A13 LEU 13 HA 0.00 0.05 0.59 -0.75 4.35 4.24 1p82A13 LEU 13 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 1p82A13 LEU 13 HB3 0.00 0.11 0.11 -0.04 1.64 1.83 1p82A13 LEU 13 HG 0.00 0.07 -0.25 -0.04 1.64 1.42 1p82A13 LEU 13 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1p82A13 LEU 13 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1p82A13 VAL 14 H 0.00 1.26 0.09 -0.55 8.24 9.04 1p82A13 VAL 14 HA 0.00 0.02 0.44 -0.75 4.13 3.83 1p82A13 VAL 14 HB 0.00 0.08 -0.06 -0.04 2.12 2.10 1p82A13 VAL 14 HG13 0.00 0.06 -0.10 -0.04 0.97 0.89 1p82A13 VAL 14 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.87 1p82A13 GLN 15 H 0.00 0.35 -0.26 -0.55 8.47 8.01 1p82A13 GLN 15 HA 0.00 0.03 0.24 -0.75 4.36 3.88 1p82A13 GLN 15 HB2 0.00 0.19 0.16 -0.04 2.15 2.45 1p82A13 GLN 15 HB3 0.00 0.05 -0.06 -0.04 2.02 1.97 1p82A13 GLN 15 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.35 1p82A13 GLN 15 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 1p82A13 GLN 15 HE21 0.00 0.01 -0.09 -0.04 6.97 6.85 1p82A13 GLN 15 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.59 1p82A13 ALA 16 H 0.00 0.24 -0.63 -0.55 8.40 7.46 1p82A13 ALA 16 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1p82A13 ALA 16 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1p82A13 ASN 17 H 0.00 0.40 -0.17 -0.55 8.53 8.21 1p82A13 ASN 17 HA 0.00 0.09 0.69 -0.75 4.76 4.78 1p82A13 ASN 17 HB2 0.00 0.08 0.17 -0.04 2.88 3.10 1p82A13 ASN 17 HB3 0.00 0.00 0.10 -0.04 2.79 2.86 1p82A13 ASN 17 HD21 0.00 0.01 -0.08 -0.04 7.03 6.92 1p82A13 ASN 17 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1p82A13 GLU 18 H 0.00 1.06 0.22 -0.55 8.60 9.34 1p82A13 GLU 18 HA 0.00 -0.06 0.22 -0.75 4.29 3.70 1p82A13 GLU 18 HB2 0.00 0.09 -0.21 -0.04 2.09 1.93 1p82A13 GLU 18 HB3 0.00 0.01 -0.14 -0.04 1.99 1.83 1p82A13 GLU 18 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.23 1p82A13 GLU 18 HG3 0.00 -0.05 -0.06 -0.04 2.34 2.19 1p82A13 ALA 19 H 0.00 0.14 -1.15 -0.55 8.40 6.84 1p82A13 ALA 19 HA 0.00 -0.04 0.38 -0.75 4.34 3.93 1p82A13 ALA 19 HB3 0.00 -0.01 0.04 -0.04 1.41 1.39 1p82A13 GLU 20 H 0.00 0.36 -0.08 -0.55 8.60 8.33 1p82A13 GLU 20 HA 0.00 0.04 0.56 -0.75 4.29 4.15 1p82A13 GLU 20 HB2 0.00 0.00 0.15 -0.04 2.09 2.21 1p82A13 GLU 20 HB3 0.00 -0.08 0.23 -0.04 1.99 2.10 1p82A13 GLU 20 HG2 0.00 -0.02 -0.19 -0.04 2.34 2.09 1p82A13 GLU 20 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1p82A13 THR 21 H 0.00 0.16 0.05 -0.55 8.28 7.94 1p82A13 THR 21 HA 0.00 -0.07 0.30 -0.75 4.39 3.86 1p82A13 THR 21 HB 0.00 0.05 -0.02 -0.04 4.32 4.31 1p82A13 THR 21 HG23 0.00 -0.01 -0.17 -0.04 1.22 0.99 1p82A13 THR 22 H 0.00 -0.00 0.14 -0.55 8.28 7.87 1p82A13 THR 22 HA 0.00 0.09 0.43 -0.75 4.39 4.16 1p82A13 THR 22 HB 0.00 0.01 0.15 -0.04 4.32 4.44 1p82A13 THR 22 HG23 0.00 -0.04 0.08 -0.04 1.22 1.22 1p82A13 THR 23 H 0.00 0.16 0.18 -0.55 8.28 8.07 1p82A13 THR 23 HA 0.00 0.11 0.40 -0.75 4.39 4.14 1p82A13 THR 23 HB 0.00 0.21 0.16 -0.04 4.32 4.65 1p82A13 THR 23 HG23 0.00 -0.04 0.14 -0.04 1.22 1.28 1p82A13 ALA 24 H 0.00 0.64 0.25 -0.55 8.40 8.74 1p82A13 ALA 24 HA 0.00 0.22 0.91 -0.75 4.34 4.72 1p82A13 ALA 24 HB3 0.00 -0.04 -0.02 -0.04 1.41 1.31 1p82A13 SER 25 H 0.00 0.15 0.08 -0.55 8.46 8.14 1p82A13 SER 25 HA 0.00 0.06 0.14 -0.75 4.49 3.94 1p82A13 SER 25 HB2 0.00 0.00 0.11 -0.04 3.95 4.01 1p82A13 SER 25 HB3 0.00 0.04 0.03 -0.04 3.93 3.96