============================================================================= 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 ============================================================================= 1p82A7 ALA 1 H 0.00 0.00 0.03 -0.55 8.40 7.88 1p82A7 ALA 1 HA 0.00 -0.09 0.24 -0.75 4.34 3.73 1p82A7 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1p82A7 LYS 2 H 0.00 0.18 0.11 -0.55 8.42 8.15 1p82A7 LYS 2 HA 0.00 0.19 0.74 -0.75 4.32 4.50 1p82A7 LYS 2 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1p82A7 LYS 2 HB3 0.00 -0.07 0.17 -0.04 1.79 1.86 1p82A7 LYS 2 HG2 0.00 -0.18 -0.63 -0.04 1.46 0.61 1p82A7 LYS 2 HG3 0.00 0.02 -0.10 -0.04 1.46 1.34 1p82A7 LYS 2 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1p82A7 LYS 2 HD3 0.00 0.08 0.18 -0.04 1.68 1.90 1p82A7 LYS 2 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 1p82A7 LYS 2 HE3 0.00 -0.08 -0.19 -0.04 2.99 2.68 1p82A7 VAL 3 H 0.00 0.18 0.14 -0.55 8.24 8.01 1p82A7 VAL 3 HA 0.00 0.04 0.33 -0.75 4.13 3.74 1p82A7 VAL 3 HB 0.00 -0.00 0.17 -0.04 2.12 2.25 1p82A7 VAL 3 HG13 0.00 0.03 -0.32 -0.04 0.97 0.64 1p82A7 VAL 3 HG23 0.00 0.00 0.11 -0.04 0.95 1.02 1p82A7 ASN 4 H 0.00 0.09 -0.24 -0.55 8.53 7.84 1p82A7 ASN 4 HA 0.00 0.20 0.87 -0.75 4.76 5.07 1p82A7 ASN 4 HB2 0.00 0.08 -0.10 -0.04 2.88 2.82 1p82A7 ASN 4 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 1p82A7 ASN 4 HD21 0.00 0.04 -0.05 -0.04 7.03 6.99 1p82A7 ASN 4 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1p82A7 ILE 5 H 0.00 0.28 -0.11 -0.55 8.25 7.87 1p82A7 ILE 5 HA 0.00 0.21 0.92 -0.75 4.18 4.56 1p82A7 ILE 5 HB 0.00 -0.03 -0.11 -0.04 1.89 1.70 1p82A7 ILE 5 HG12 0.00 0.00 0.04 -0.04 1.49 1.49 1p82A7 ILE 5 HG13 0.00 0.09 0.05 -0.04 1.21 1.31 1p82A7 ILE 5 HG23 0.00 0.02 -0.12 -0.04 0.93 0.78 1p82A7 ILE 5 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1p82A7 LYS 6 H 0.00 0.10 0.13 -0.55 8.42 8.09 1p82A7 LYS 6 HA 0.00 0.11 0.44 -0.75 4.32 4.11 1p82A7 LYS 6 HB2 0.00 0.04 0.16 -0.04 1.87 2.02 1p82A7 LYS 6 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 1p82A7 LYS 6 HG2 0.00 -0.00 -0.12 -0.04 1.46 1.30 1p82A7 LYS 6 HG3 0.00 0.01 0.07 -0.04 1.46 1.49 1p82A7 LYS 6 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1p82A7 LYS 6 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1p82A7 LYS 6 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1p82A7 LYS 6 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1p82A7 PRO 7 HA 0.00 0.15 0.51 -0.51 4.44 4.59 1p82A7 PRO 7 HB2 0.00 0.08 -0.07 -0.04 2.28 2.25 1p82A7 PRO 7 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 1p82A7 PRO 7 HG2 0.00 0.13 -0.08 -0.04 2.03 2.05 1p82A7 PRO 7 HG3 0.00 0.09 -0.01 -0.04 2.03 2.07 1p82A7 PRO 7 HD2 0.00 -0.08 -0.47 -0.04 3.68 3.09 1p82A7 PRO 7 HD3 0.00 0.11 0.07 -0.04 3.65 3.79 1p82A7 LEU 8 H 0.00 0.09 -0.32 -0.55 8.37 7.59 1p82A7 LEU 8 HA 0.00 0.10 0.47 -0.75 4.35 4.16 1p82A7 LEU 8 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 1p82A7 LEU 8 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 1p82A7 LEU 8 HG 0.00 -0.01 0.04 -0.04 1.64 1.64 1p82A7 LEU 8 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1p82A7 LEU 8 HD23 0.00 0.01 0.01 -0.04 0.89 0.88 1p82A7 GLU 9 H 0.00 0.91 -0.07 -0.55 8.60 8.89 1p82A7 GLU 9 HA 0.00 0.02 0.32 -0.75 4.29 3.88 1p82A7 GLU 9 HB2 0.00 0.17 0.21 -0.04 2.09 2.43 1p82A7 GLU 9 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.90 1p82A7 GLU 9 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1p82A7 GLU 9 HG3 0.00 -0.03 -0.02 -0.04 2.34 2.24 1p82A7 ASP 10 H 0.00 0.28 -0.67 -0.55 8.40 7.46 1p82A7 ASP 10 HA 0.00 0.03 0.40 -0.75 4.63 4.30 1p82A7 ASP 10 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 1p82A7 ASP 10 HB3 0.00 0.27 0.19 -0.04 2.70 3.12 1p82A7 LYS 11 H 0.00 0.36 -0.02 -0.55 8.42 8.21 1p82A7 LYS 11 HA 0.00 -0.01 0.37 -0.75 4.32 3.92 1p82A7 LYS 11 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 1p82A7 LYS 11 HB3 0.00 0.19 0.18 -0.04 1.79 2.12 1p82A7 LYS 11 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1p82A7 LYS 11 HG3 0.00 0.02 -0.18 -0.04 1.46 1.26 1p82A7 LYS 11 HD2 0.00 -0.06 0.25 -0.04 1.69 1.83 1p82A7 LYS 11 HD3 0.00 0.01 0.07 -0.04 1.68 1.71 1p82A7 LYS 11 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1p82A7 LYS 11 HE3 0.00 -0.04 0.11 -0.04 2.99 3.01 1p82A7 ILE 12 H 0.00 0.24 -1.00 -0.55 8.25 6.94 1p82A7 ILE 12 HA 0.00 0.11 0.79 -0.75 4.18 4.32 1p82A7 ILE 12 HB 0.00 0.06 0.05 -0.04 1.89 1.95 1p82A7 ILE 12 HG12 0.00 -0.05 -0.17 -0.04 1.49 1.23 1p82A7 ILE 12 HG13 0.00 0.07 0.06 -0.04 1.21 1.30 1p82A7 ILE 12 HG23 0.00 -0.02 0.02 -0.04 0.93 0.90 1p82A7 ILE 12 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 1p82A7 LEU 13 H 0.00 0.51 0.37 -0.55 8.37 8.70 1p82A7 LEU 13 HA 0.00 0.05 0.58 -0.75 4.35 4.23 1p82A7 LEU 13 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1p82A7 LEU 13 HB3 0.00 0.10 0.09 -0.04 1.64 1.79 1p82A7 LEU 13 HG 0.00 0.07 -0.21 -0.04 1.64 1.45 1p82A7 LEU 13 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1p82A7 LEU 13 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1p82A7 VAL 14 H 0.00 1.29 0.12 -0.55 8.24 9.10 1p82A7 VAL 14 HA 0.00 0.03 0.45 -0.75 4.13 3.86 1p82A7 VAL 14 HB 0.00 0.04 0.06 -0.04 2.12 2.17 1p82A7 VAL 14 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1p82A7 VAL 14 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.79 1p82A7 GLN 15 H 0.00 0.34 -0.21 -0.55 8.47 8.05 1p82A7 GLN 15 HA 0.00 0.03 0.26 -0.75 4.36 3.89 1p82A7 GLN 15 HB2 0.00 0.22 0.17 -0.04 2.15 2.50 1p82A7 GLN 15 HB3 0.00 0.05 -0.04 -0.04 2.02 1.99 1p82A7 GLN 15 HG2 0.00 0.00 -0.00 -0.04 2.40 2.36 1p82A7 GLN 15 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 1p82A7 GLN 15 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1p82A7 GLN 15 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1p82A7 ALA 16 H 0.00 0.28 -0.64 -0.55 8.40 7.49 1p82A7 ALA 16 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1p82A7 ALA 16 HB3 0.00 0.09 0.15 -0.04 1.41 1.61 1p82A7 ASN 17 H 0.00 0.43 -0.16 -0.55 8.53 8.25 1p82A7 ASN 17 HA 0.00 0.08 0.70 -0.75 4.76 4.79 1p82A7 ASN 17 HB2 0.00 0.11 0.20 -0.04 2.88 3.14 1p82A7 ASN 17 HB3 0.00 0.00 0.13 -0.04 2.79 2.88 1p82A7 ASN 17 HD21 0.00 0.01 0.02 -0.04 7.03 7.01 1p82A7 ASN 17 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1p82A7 GLU 18 H 0.00 1.08 0.25 -0.55 8.60 9.38 1p82A7 GLU 18 HA 0.00 -0.05 0.32 -0.75 4.29 3.80 1p82A7 GLU 18 HB2 0.00 0.07 -0.18 -0.04 2.09 1.94 1p82A7 GLU 18 HB3 0.00 0.01 -0.08 -0.04 1.99 1.89 1p82A7 GLU 18 HG2 0.00 -0.04 0.04 -0.04 2.34 2.29 1p82A7 GLU 18 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.21 1p82A7 ALA 19 H 0.00 0.15 -1.13 -0.55 8.40 6.88 1p82A7 ALA 19 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 1p82A7 ALA 19 HB3 0.00 -0.00 0.04 -0.04 1.41 1.40 1p82A7 GLU 20 H 0.00 0.39 -0.08 -0.55 8.60 8.36 1p82A7 GLU 20 HA 0.00 0.07 0.54 -0.75 4.29 4.15 1p82A7 GLU 20 HB2 0.00 0.03 0.16 -0.04 2.09 2.23 1p82A7 GLU 20 HB3 0.00 -0.07 0.24 -0.04 1.99 2.12 1p82A7 GLU 20 HG2 0.00 -0.05 -0.15 -0.04 2.34 2.11 1p82A7 GLU 20 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1p82A7 THR 21 H 0.00 0.24 0.06 -0.55 8.28 8.03 1p82A7 THR 21 HA 0.00 -0.12 0.36 -0.75 4.39 3.87 1p82A7 THR 21 HB 0.00 0.11 0.06 -0.04 4.32 4.44 1p82A7 THR 21 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1p82A7 THR 22 H 0.00 0.01 0.18 -0.55 8.28 7.92 1p82A7 THR 22 HA 0.00 0.28 0.63 -0.75 4.39 4.55 1p82A7 THR 22 HB 0.00 0.15 0.16 -0.04 4.32 4.59 1p82A7 THR 22 HG23 0.00 -0.07 0.10 -0.04 1.22 1.21 1p82A7 THR 23 H 0.00 0.50 -0.61 -0.55 8.28 7.62 1p82A7 THR 23 HA 0.00 -0.01 0.17 -0.75 4.39 3.80 1p82A7 THR 23 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 1p82A7 THR 23 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1p82A7 ALA 24 H 0.00 -0.18 -0.75 -0.55 8.40 6.93 1p82A7 ALA 24 HA 0.00 0.26 0.92 -0.75 4.34 4.76 1p82A7 ALA 24 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 1p82A7 SER 25 H 0.00 0.05 -0.04 -0.55 8.46 7.93 1p82A7 SER 25 HA 0.00 0.10 0.12 -0.75 4.49 3.95 1p82A7 SER 25 HB2 0.00 0.00 0.07 -0.04 3.95 3.98 1p82A7 SER 25 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88