============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 9 0.900 -1.204 -0.937 6.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm8A3 VAL 1 HA 0.00 -0.06 0.15 -0.75 4.13 3.47 1wm8A3 VAL 1 HB 0.00 -0.02 0.05 -0.04 2.12 2.11 1wm8A3 VAL 1 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1wm8A3 VAL 1 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 1wm8A3 GLY 2 H 0.00 0.24 -0.00 -0.55 8.43 8.12 1wm8A3 GLY 2 HA2 0.00 0.15 0.83 -0.51 4.01 4.49 1wm8A3 GLY 2 HA3 0.00 -0.04 0.38 -0.51 4.01 3.84 1wm8A3 CYS 3 H 0.00 0.26 -0.25 -0.55 8.50 7.96 1wm8A3 CYS 3 HA 0.01 0.05 0.68 -0.75 4.58 4.56 1wm8A3 CYS 3 HB2 0.01 0.17 -0.13 -0.04 2.97 2.97 1wm8A3 CYS 3 HB3 0.01 -0.04 -0.07 -0.04 2.97 2.83 1wm8A3 GLU 4 H 0.01 0.04 0.05 -0.55 8.60 8.16 1wm8A3 GLU 4 HA 0.01 0.08 0.33 -0.75 4.29 3.95 1wm8A3 GLU 4 HB2 0.01 -0.05 -0.22 -0.04 2.09 1.78 1wm8A3 GLU 4 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 1wm8A3 GLU 4 HG2 0.01 -0.07 0.10 -0.04 2.34 2.34 1wm8A3 GLU 4 HG3 0.01 0.54 0.45 -0.04 2.34 3.29 1wm8A3 GLU 5 H 0.01 0.19 0.08 -0.55 8.60 8.34 1wm8A3 GLU 5 HA 0.02 0.09 0.50 -0.75 4.29 4.15 1wm8A3 GLU 5 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 1wm8A3 GLU 5 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1wm8A3 GLU 5 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1wm8A3 GLU 5 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1wm8A3 CYS 6 H 0.02 -0.00 -0.09 -0.55 8.50 7.88 1wm8A3 CYS 6 HA 0.05 0.01 0.16 -0.75 4.58 4.04 1wm8A3 CYS 6 HB2 0.02 -0.03 0.09 -0.04 2.97 3.00 1wm8A3 CYS 6 HB3 0.03 0.06 0.09 -0.04 2.97 3.11 1wm8A3 PRO 7 HA 0.04 -0.03 0.33 -0.51 4.44 4.27 1wm8A3 PRO 7 HB2 0.00 0.18 0.06 -0.04 2.28 2.48 1wm8A3 PRO 7 HB3 0.01 0.21 0.22 -0.04 2.02 2.42 1wm8A3 PRO 7 HG2 0.02 0.14 -0.01 -0.04 2.03 2.14 1wm8A3 PRO 7 HG3 0.01 -0.08 -0.11 -0.04 2.03 1.81 1wm8A3 PRO 7 HD2 0.03 -0.19 -0.17 -0.04 3.68 3.31 1wm8A3 PRO 7 HD3 0.03 0.15 0.13 -0.04 3.65 3.92 1wm8A3 MET 8 H 0.03 0.35 -0.30 -0.55 8.47 8.01 1wm8A3 MET 8 HA -0.01 -0.02 0.29 -0.75 4.52 4.03 1wm8A3 MET 8 HB2 0.02 0.00 0.15 -0.04 2.15 2.28 1wm8A3 MET 8 HB3 0.04 0.02 0.17 -0.04 2.03 2.22 1wm8A3 MET 8 HG2 0.01 -0.06 -0.01 -0.04 2.63 2.53 1wm8A3 MET 8 HG3 0.01 0.01 -0.18 -0.04 2.56 2.35 1wm8A3 MET 8 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1wm8A3 HIS 9 H 0.14 0.34 -0.08 -0.55 8.41 8.28 1wm8A3 HIS 9 HA 0.00 -0.03 0.21 -0.75 4.63 4.06 1wm8A3 HIS 9 HB2 0.00 -0.05 0.04 -0.04 3.26 3.22 1wm8A3 HIS 9 HB3 0.00 0.01 0.09 -0.04 3.20 3.26 1wm8A3 HIS 9 HD2 0.00 -0.02 -0.18 -0.04 6.97 6.72 1wm8A3 HIS 9 HE1 0.00 -0.08 -0.05 -0.04 7.75 7.57 1wm8A3 CYS 10 H -0.43 0.37 -0.50 -0.55 8.50 7.39 1wm8A3 CYS 10 HA -0.73 -0.06 0.21 -0.75 4.58 3.25 1wm8A3 CYS 10 HB2 -0.18 0.29 0.15 -0.04 2.97 3.19 1wm8A3 CYS 10 HB3 -0.17 -0.14 0.10 -0.04 2.97 2.72 1wm8A3 LYS 11 H -0.11 0.51 -0.21 -0.55 8.42 8.06 1wm8A3 LYS 11 HA -0.06 -0.10 0.04 -0.75 4.32 3.45 1wm8A3 LYS 11 HB2 -0.03 0.05 0.11 -0.04 1.87 1.96 1wm8A3 LYS 11 HB3 -0.03 -0.08 -0.03 -0.04 1.79 1.62 1wm8A3 LYS 11 HG2 -0.03 -0.01 -0.19 -0.04 1.46 1.18 1wm8A3 LYS 11 HG3 -0.05 0.11 -0.03 -0.04 1.46 1.45 1wm8A3 LYS 11 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 1wm8A3 LYS 11 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1wm8A3 LYS 11 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1wm8A3 LYS 11 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 1wm8A3 GLY 12 H -0.05 0.38 0.36 -0.55 8.43 8.58 1wm8A3 GLY 12 HA2 -0.01 0.14 0.72 -0.51 4.01 4.35 1wm8A3 GLY 12 HA3 -0.01 0.03 0.41 -0.51 4.01 3.92 1wm8A3 LYS 13 H -0.02 0.16 -0.18 -0.55 8.42 7.83 1wm8A3 LYS 13 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1wm8A3 LYS 13 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 1wm8A3 LYS 13 HB3 -0.01 0.22 0.50 -0.04 1.79 2.46 1wm8A3 LYS 13 HG2 -0.01 0.04 0.01 -0.04 1.46 1.47 1wm8A3 LYS 13 HG3 -0.01 -0.31 -0.14 -0.04 1.46 0.96 1wm8A3 LYS 13 HD2 -0.01 0.05 -0.31 -0.04 1.69 1.37 1wm8A3 LYS 13 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1wm8A3 LYS 13 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1wm8A3 LYS 13 HE3 -0.01 0.06 0.02 -0.04 2.99 3.02 1wm8A3 ASN 14 H -0.02 0.27 0.04 -0.55 8.53 8.28 1wm8A3 ASN 14 HA -0.02 0.18 0.73 -0.75 4.76 4.89 1wm8A3 ASN 14 HB2 -0.01 0.05 -0.08 -0.04 2.88 2.80 1wm8A3 ASN 14 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.74 1wm8A3 ASN 14 HD21 -0.01 0.07 0.12 -0.04 7.03 7.17 1wm8A3 ASN 14 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.69 1wm8A3 ALA 15 H -0.02 0.29 0.19 -0.55 8.40 8.31 1wm8A3 ALA 15 HA -0.03 -0.06 0.23 -0.75 4.34 3.72 1wm8A3 ALA 15 HB3 -0.06 0.01 0.19 -0.04 1.41 1.51 1wm8A3 ASN 16 H -0.04 0.22 0.07 -0.55 8.53 8.24 1wm8A3 ASN 16 HA -0.03 0.09 0.29 -0.75 4.76 4.36 1wm8A3 ASN 16 HB2 -0.02 0.10 0.42 -0.04 2.88 3.35 1wm8A3 ASN 16 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.83 1wm8A3 ASN 16 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.95 1wm8A3 ASN 16 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1wm8A3 PRO 17 HA -0.01 0.02 -0.10 -0.51 4.44 3.84 1wm8A3 PRO 17 HB2 -0.00 0.01 0.18 -0.04 2.28 2.42 1wm8A3 PRO 17 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1wm8A3 PRO 17 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1wm8A3 PRO 17 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1wm8A3 PRO 17 HD2 -0.01 0.08 0.06 -0.04 3.68 3.76 1wm8A3 PRO 17 HD3 -0.01 0.09 0.01 -0.04 3.65 3.69 1wm8A3 THR 18 H -0.00 0.00 0.11 -0.55 8.28 7.84 1wm8A3 THR 18 HA 0.00 0.06 0.12 -0.75 4.39 3.82 1wm8A3 THR 18 HB 0.00 0.04 0.04 -0.04 4.32 4.36 1wm8A3 THR 18 HG23 0.00 -0.21 0.18 -0.04 1.22 1.16 1wm8A3 CYS 19 H 0.00 -0.02 0.17 -0.55 8.50 8.11 1wm8A3 CYS 19 HA 0.01 0.18 0.71 -0.75 4.58 4.73 1wm8A3 CYS 19 HB2 0.01 -0.07 0.02 -0.04 2.97 2.89 1wm8A3 CYS 19 HB3 0.01 -0.18 0.15 -0.04 2.97 2.91 1wm8A3 ASP 20 H 0.00 -0.18 0.13 -0.55 8.40 7.81 1wm8A3 ASP 20 HA 0.00 -0.10 0.27 -0.75 4.63 4.05 1wm8A3 ASP 20 HB2 0.01 -0.15 0.08 -0.04 2.71 2.61 1wm8A3 ASP 20 HB3 0.01 -0.10 -0.09 -0.04 2.70 2.48 1wm8A3 ASP 21 H 0.00 -0.12 0.11 -0.55 8.40 7.85 1wm8A3 ASP 21 HA 0.00 0.00 0.29 -0.75 4.63 4.17 1wm8A3 ASP 21 HB2 0.00 -0.06 -0.18 -0.04 2.71 2.42 1wm8A3 ASP 21 HB3 0.00 0.17 0.03 -0.04 2.70 2.86 1wm8A3 GLY 22 H 0.00 0.00 0.13 -0.55 8.43 8.02 1wm8A3 GLY 22 HA2 0.00 0.12 0.28 -0.51 4.01 3.90 1wm8A3 GLY 22 HA3 0.00 -0.09 0.38 -0.51 4.01 3.79 1wm8A3 VAL 23 H 0.00 -0.09 -0.00 -0.55 8.24 7.60 1wm8A3 VAL 23 HA 0.01 -0.02 0.24 -0.75 4.13 3.61 1wm8A3 VAL 23 HB 0.00 -0.09 0.11 -0.04 2.12 2.10 1wm8A3 VAL 23 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 1wm8A3 VAL 23 HG23 0.01 -0.00 0.09 -0.04 0.95 1.00 1wm8A3 CYS 24 H 0.01 0.15 0.23 -0.55 8.50 8.35 1wm8A3 CYS 24 HA 0.02 0.33 0.72 -0.75 4.58 4.89 1wm8A3 CYS 24 HB2 0.03 -0.10 0.12 -0.04 2.97 2.98 1wm8A3 CYS 24 HB3 0.02 0.28 -0.18 -0.04 2.97 3.05 1wm8A3 ASN 25 H 0.04 0.39 0.26 -0.55 8.53 8.67 1wm8A3 ASN 25 HA 0.12 -0.01 0.22 -0.75 4.76 4.34 1wm8A3 ASN 25 HB2 0.04 0.08 0.11 -0.04 2.88 3.07 1wm8A3 ASN 25 HB3 0.08 -0.22 0.32 -0.04 2.79 2.92 1wm8A3 ASN 25 HD21 0.02 -0.11 0.11 -0.04 7.03 7.01 1wm8A3 ASN 25 HD22 0.02 -0.16 0.13 -0.04 7.74 7.68 1wm8A3 CYS 26 H 0.04 0.10 0.17 -0.55 8.50 8.27 1wm8A3 CYS 26 HA -0.02 0.15 0.77 -0.75 4.58 4.72 1wm8A3 CYS 26 HB2 -0.01 0.03 0.05 -0.04 2.97 3.00 1wm8A3 CYS 26 HB3 -0.04 -0.03 0.19 -0.04 2.97 3.05 1wm8A3 ASN 27 H -0.01 0.06 0.03 -0.55 8.53 8.06 1wm8A3 ASN 27 HA 0.00 -0.01 0.31 -0.75 4.76 4.30 1wm8A3 ASN 27 HB2 0.00 -0.02 -0.07 -0.04 2.88 2.74 1wm8A3 ASN 27 HB3 0.00 0.19 0.21 -0.04 2.79 3.15 1wm8A3 ASN 27 HD21 -0.00 -0.19 -0.17 -0.04 7.03 6.63 1wm8A3 ASN 27 HD22 -0.00 0.65 -0.35 -0.04 7.74 8.00 1wm8A3 VAL 28 H -0.01 0.09 -0.07 -0.55 8.24 7.70 1wm8A3 VAL 28 HA -0.01 0.04 0.12 -0.75 4.13 3.54 1wm8A3 VAL 28 HB -0.01 0.02 0.07 -0.04 2.12 2.16 1wm8A3 VAL 28 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1wm8A3 VAL 28 HG23 -0.01 -0.06 -0.22 -0.04 0.95 0.63