============================================================================= 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 -1.518 -1.230 6.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm8A1 VAL 1 HA 0.00 -0.04 0.15 -0.75 4.13 3.48 1wm8A1 VAL 1 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 1wm8A1 VAL 1 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.91 1wm8A1 VAL 1 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.88 1wm8A1 GLY 2 H -0.00 0.21 -0.05 -0.55 8.43 8.04 1wm8A1 GLY 2 HA2 0.00 0.14 0.78 -0.51 4.01 4.42 1wm8A1 GLY 2 HA3 -0.00 -0.04 0.37 -0.51 4.01 3.82 1wm8A1 CYS 3 H 0.00 0.25 -0.48 -0.55 8.50 7.72 1wm8A1 CYS 3 HA 0.00 0.03 0.43 -0.75 4.58 4.29 1wm8A1 CYS 3 HB2 0.00 0.17 -0.03 -0.04 2.97 3.07 1wm8A1 CYS 3 HB3 0.00 -0.06 -0.02 -0.04 2.97 2.85 1wm8A1 GLU 4 H 0.01 0.11 -0.00 -0.55 8.60 8.17 1wm8A1 GLU 4 HA 0.01 0.03 0.25 -0.75 4.29 3.82 1wm8A1 GLU 4 HB2 0.01 -0.14 0.06 -0.04 2.09 1.97 1wm8A1 GLU 4 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1wm8A1 GLU 4 HG2 0.00 -0.16 0.07 -0.04 2.34 2.21 1wm8A1 GLU 4 HG3 0.00 1.54 0.59 -0.04 2.34 4.43 1wm8A1 GLU 5 H 0.01 0.19 0.01 -0.55 8.60 8.26 1wm8A1 GLU 5 HA 0.02 0.15 0.47 -0.75 4.29 4.17 1wm8A1 GLU 5 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1wm8A1 GLU 5 HB3 0.01 0.02 0.05 -0.04 1.99 2.04 1wm8A1 GLU 5 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1wm8A1 GLU 5 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.29 1wm8A1 CYS 6 H 0.00 0.05 0.00 -0.55 8.50 8.01 1wm8A1 CYS 6 HA -0.02 0.04 0.04 -0.75 4.58 3.89 1wm8A1 CYS 6 HB2 -0.02 -0.00 0.04 -0.04 2.97 2.94 1wm8A1 CYS 6 HB3 -0.00 0.03 0.06 -0.04 2.97 3.02 1wm8A1 PRO 7 HA 0.11 0.03 0.62 -0.51 4.44 4.69 1wm8A1 PRO 7 HB2 0.03 0.32 0.10 -0.04 2.28 2.69 1wm8A1 PRO 7 HB3 0.03 0.03 0.20 -0.04 2.02 2.24 1wm8A1 PRO 7 HG2 0.03 0.12 -0.06 -0.04 2.03 2.08 1wm8A1 PRO 7 HG3 0.02 -0.08 -0.10 -0.04 2.03 1.83 1wm8A1 PRO 7 HD2 0.02 -0.04 -0.57 -0.04 3.68 3.05 1wm8A1 PRO 7 HD3 0.02 0.08 0.05 -0.04 3.65 3.76 1wm8A1 MET 8 H 0.06 0.34 -0.29 -0.55 8.47 8.03 1wm8A1 MET 8 HA 0.02 0.08 0.23 -0.75 4.52 4.10 1wm8A1 MET 8 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 1wm8A1 MET 8 HB3 0.04 -0.03 0.10 -0.04 2.03 2.09 1wm8A1 MET 8 HG2 0.01 -0.04 -0.01 -0.04 2.63 2.55 1wm8A1 MET 8 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.51 1wm8A1 MET 8 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.03 1wm8A1 HIS 9 H 0.17 0.25 -0.10 -0.55 8.41 8.18 1wm8A1 HIS 9 HA 0.00 -0.00 0.23 -0.75 4.63 4.11 1wm8A1 HIS 9 HB2 0.00 -0.04 -0.02 -0.04 3.26 3.17 1wm8A1 HIS 9 HB3 0.00 0.05 0.04 -0.04 3.20 3.25 1wm8A1 HIS 9 HD2 0.00 -0.03 -0.18 -0.04 6.97 6.72 1wm8A1 HIS 9 HE1 0.00 -0.11 -0.03 -0.04 7.75 7.57 1wm8A1 CYS 10 H -0.27 0.20 -0.46 -0.55 8.50 7.43 1wm8A1 CYS 10 HA -0.94 -0.05 0.30 -0.75 4.58 3.13 1wm8A1 CYS 10 HB2 -0.10 0.16 0.04 -0.04 2.97 3.02 1wm8A1 CYS 10 HB3 -0.13 -0.08 -0.06 -0.04 2.97 2.66 1wm8A1 LYS 11 H -0.13 0.37 -0.22 -0.55 8.42 7.89 1wm8A1 LYS 11 HA -0.07 -0.09 0.09 -0.75 4.32 3.50 1wm8A1 LYS 11 HB2 -0.05 0.10 0.08 -0.04 1.87 1.96 1wm8A1 LYS 11 HB3 -0.04 -0.09 0.09 -0.04 1.79 1.71 1wm8A1 LYS 11 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 1wm8A1 LYS 11 HG3 -0.04 0.06 0.04 -0.04 1.46 1.47 1wm8A1 LYS 11 HD2 -0.02 0.12 0.04 -0.04 1.69 1.80 1wm8A1 LYS 11 HD3 -0.02 -0.08 0.01 -0.04 1.68 1.56 1wm8A1 LYS 11 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1wm8A1 LYS 11 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1wm8A1 GLY 12 H -0.08 0.18 0.17 -0.55 8.43 8.15 1wm8A1 GLY 12 HA2 -0.04 0.11 0.66 -0.51 4.01 4.23 1wm8A1 GLY 12 HA3 -0.06 0.05 0.50 -0.51 4.01 3.99 1wm8A1 LYS 13 H -0.03 0.15 -0.17 -0.55 8.42 7.82 1wm8A1 LYS 13 HA -0.02 0.00 0.31 -0.75 4.32 3.86 1wm8A1 LYS 13 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.85 1wm8A1 LYS 13 HB3 -0.02 0.12 0.23 -0.04 1.79 2.09 1wm8A1 LYS 13 HG2 -0.01 0.01 0.16 -0.04 1.46 1.57 1wm8A1 LYS 13 HG3 -0.02 -0.23 -0.06 -0.04 1.46 1.10 1wm8A1 LYS 13 HD2 -0.01 -0.00 -0.44 -0.04 1.69 1.19 1wm8A1 LYS 13 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1wm8A1 LYS 13 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1wm8A1 LYS 13 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 1wm8A1 ASN 14 H -0.03 0.31 -0.10 -0.55 8.53 8.17 1wm8A1 ASN 14 HA -0.02 0.10 0.53 -0.75 4.76 4.62 1wm8A1 ASN 14 HB2 -0.01 0.10 -0.02 -0.04 2.88 2.91 1wm8A1 ASN 14 HB3 -0.01 0.00 -0.03 -0.04 2.79 2.70 1wm8A1 ASN 14 HD21 -0.01 0.07 0.12 -0.04 7.03 7.17 1wm8A1 ASN 14 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 1wm8A1 ALA 15 H -0.02 0.24 0.17 -0.55 8.40 8.25 1wm8A1 ALA 15 HA -0.01 -0.04 0.26 -0.75 4.34 3.79 1wm8A1 ALA 15 HB3 -0.03 -0.00 0.20 -0.04 1.41 1.54 1wm8A1 ASN 16 H -0.01 0.17 0.04 -0.55 8.53 8.19 1wm8A1 ASN 16 HA -0.01 0.09 0.32 -0.75 4.76 4.40 1wm8A1 ASN 16 HB2 -0.01 0.07 0.40 -0.04 2.88 3.29 1wm8A1 ASN 16 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.65 1wm8A1 ASN 16 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1wm8A1 ASN 16 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1wm8A1 PRO 17 HA 0.00 0.03 -0.04 -0.51 4.44 3.92 1wm8A1 PRO 17 HB2 0.00 -0.00 0.18 -0.04 2.28 2.41 1wm8A1 PRO 17 HB3 0.00 -0.01 0.16 -0.04 2.02 2.14 1wm8A1 PRO 17 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 1wm8A1 PRO 17 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1wm8A1 PRO 17 HD2 0.00 0.06 0.07 -0.04 3.68 3.77 1wm8A1 PRO 17 HD3 -0.00 0.09 0.05 -0.04 3.65 3.74 1wm8A1 THR 18 H 0.01 0.01 0.11 -0.55 8.28 7.86 1wm8A1 THR 18 HA 0.01 0.08 0.17 -0.75 4.39 3.89 1wm8A1 THR 18 HB 0.01 0.03 0.08 -0.04 4.32 4.39 1wm8A1 THR 18 HG23 0.01 -0.17 0.20 -0.04 1.22 1.21 1wm8A1 CYS 19 H 0.01 -0.01 0.20 -0.55 8.50 8.15 1wm8A1 CYS 19 HA 0.01 0.20 0.71 -0.75 4.58 4.75 1wm8A1 CYS 19 HB2 0.01 -0.05 0.04 -0.04 2.97 2.92 1wm8A1 CYS 19 HB3 0.01 -0.11 0.10 -0.04 2.97 2.93 1wm8A1 ASP 20 H 0.01 -0.14 0.09 -0.55 8.40 7.81 1wm8A1 ASP 20 HA 0.00 -0.08 0.31 -0.75 4.63 4.11 1wm8A1 ASP 20 HB2 0.00 -0.09 0.07 -0.04 2.71 2.65 1wm8A1 ASP 20 HB3 0.01 -0.08 -0.21 -0.04 2.70 2.38 1wm8A1 ASP 21 H 0.00 -0.10 0.03 -0.55 8.40 7.79 1wm8A1 ASP 21 HA 0.00 -0.01 0.28 -0.75 4.63 4.15 1wm8A1 ASP 21 HB2 0.00 -0.06 -0.21 -0.04 2.71 2.40 1wm8A1 ASP 21 HB3 0.00 0.18 -0.20 -0.04 2.70 2.64 1wm8A1 GLY 22 H 0.00 -0.00 0.16 -0.55 8.43 8.04 1wm8A1 GLY 22 HA2 -0.00 0.14 0.53 -0.51 4.01 4.18 1wm8A1 GLY 22 HA3 -0.00 -0.09 0.41 -0.51 4.01 3.82 1wm8A1 VAL 23 H -0.00 -0.11 0.02 -0.55 8.24 7.59 1wm8A1 VAL 23 HA -0.00 0.01 0.23 -0.75 4.13 3.62 1wm8A1 VAL 23 HB -0.00 -0.07 0.10 -0.04 2.12 2.11 1wm8A1 VAL 23 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 1wm8A1 VAL 23 HG23 -0.00 0.05 0.12 -0.04 0.95 1.07 1wm8A1 CYS 24 H -0.00 0.12 0.20 -0.55 8.50 8.27 1wm8A1 CYS 24 HA 0.01 0.27 0.49 -0.75 4.58 4.60 1wm8A1 CYS 24 HB2 0.02 -0.09 0.05 -0.04 2.97 2.91 1wm8A1 CYS 24 HB3 0.00 0.22 -0.13 -0.04 2.97 3.02 1wm8A1 ASN 25 H 0.04 0.37 0.22 -0.55 8.53 8.61 1wm8A1 ASN 25 HA 0.07 0.01 0.39 -0.75 4.76 4.48 1wm8A1 ASN 25 HB2 0.03 0.12 -0.18 -0.04 2.88 2.81 1wm8A1 ASN 25 HB3 0.04 -0.21 0.23 -0.04 2.79 2.82 1wm8A1 ASN 25 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1wm8A1 ASN 25 HD22 0.00 -0.09 0.04 -0.04 7.74 7.65 1wm8A1 CYS 26 H 0.08 0.07 0.13 -0.55 8.50 8.23 1wm8A1 CYS 26 HA 0.03 0.13 0.77 -0.75 4.58 4.75 1wm8A1 CYS 26 HB2 0.03 0.02 0.04 -0.04 2.97 3.02 1wm8A1 CYS 26 HB3 0.01 -0.02 0.18 -0.04 2.97 3.09 1wm8A1 ASN 27 H 0.01 0.10 0.02 -0.55 8.53 8.11 1wm8A1 ASN 27 HA 0.01 -0.00 0.26 -0.75 4.76 4.27 1wm8A1 ASN 27 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 1wm8A1 ASN 27 HB3 0.01 0.29 0.49 -0.04 2.79 3.55 1wm8A1 ASN 27 HD21 0.02 0.42 -0.55 -0.04 7.03 6.88 1wm8A1 ASN 27 HD22 0.01 -0.03 -0.28 -0.04 7.74 7.40 1wm8A1 VAL 28 H 0.01 0.14 -0.12 -0.55 8.24 7.72 1wm8A1 VAL 28 HA 0.00 0.03 0.15 -0.75 4.13 3.55 1wm8A1 VAL 28 HB -0.00 0.01 0.06 -0.04 2.12 2.15 1wm8A1 VAL 28 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 1wm8A1 VAL 28 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.79