============================================================================= 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 -1.444 -0.819 6.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm8A9 VAL 1 HA 0.00 -0.06 0.14 -0.75 4.13 3.45 1wm8A9 VAL 1 HB 0.00 -0.00 0.06 -0.04 2.12 2.14 1wm8A9 VAL 1 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1wm8A9 VAL 1 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 1wm8A9 GLY 2 H 0.00 0.16 0.04 -0.55 8.43 8.09 1wm8A9 GLY 2 HA2 0.00 0.07 0.38 -0.51 4.01 3.95 1wm8A9 GLY 2 HA3 0.00 -0.04 0.40 -0.51 4.01 3.86 1wm8A9 CYS 3 H 0.00 0.42 -0.08 -0.55 8.50 8.30 1wm8A9 CYS 3 HA 0.00 0.11 0.54 -0.75 4.58 4.48 1wm8A9 CYS 3 HB2 0.01 0.09 -0.06 -0.04 2.97 2.96 1wm8A9 CYS 3 HB3 0.01 -0.05 -0.05 -0.04 2.97 2.84 1wm8A9 GLU 4 H 0.01 0.15 0.01 -0.55 8.60 8.22 1wm8A9 GLU 4 HA 0.01 0.03 0.32 -0.75 4.29 3.89 1wm8A9 GLU 4 HB2 0.01 0.21 0.27 -0.04 2.09 2.53 1wm8A9 GLU 4 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.92 1wm8A9 GLU 4 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 1wm8A9 GLU 4 HG3 0.01 -0.03 -0.21 -0.04 2.34 2.07 1wm8A9 GLU 5 H 0.01 0.21 -0.12 -0.55 8.60 8.16 1wm8A9 GLU 5 HA 0.02 0.11 0.42 -0.75 4.29 4.09 1wm8A9 GLU 5 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1wm8A9 GLU 5 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 1wm8A9 GLU 5 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1wm8A9 GLU 5 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1wm8A9 CYS 6 H 0.02 0.04 -0.04 -0.55 8.50 7.98 1wm8A9 CYS 6 HA 0.04 0.02 0.30 -0.75 4.58 4.19 1wm8A9 CYS 6 HB2 0.00 0.01 0.10 -0.04 2.97 3.04 1wm8A9 CYS 6 HB3 0.02 -0.02 0.13 -0.04 2.97 3.05 1wm8A9 PRO 7 HA 0.08 0.05 0.31 -0.51 4.44 4.36 1wm8A9 PRO 7 HB2 0.01 0.12 -0.03 -0.04 2.28 2.34 1wm8A9 PRO 7 HB3 0.02 0.17 0.14 -0.04 2.02 2.31 1wm8A9 PRO 7 HG2 0.02 0.21 -0.06 -0.04 2.03 2.16 1wm8A9 PRO 7 HG3 0.02 -0.10 -0.01 -0.04 2.03 1.90 1wm8A9 PRO 7 HD2 0.03 -0.19 -0.34 -0.04 3.68 3.14 1wm8A9 PRO 7 HD3 0.03 0.13 0.17 -0.04 3.65 3.93 1wm8A9 MET 8 H 0.05 0.40 -0.50 -0.55 8.47 7.88 1wm8A9 MET 8 HA -0.00 0.01 0.63 -0.75 4.52 4.40 1wm8A9 MET 8 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 1wm8A9 MET 8 HB3 0.03 0.07 0.18 -0.04 2.03 2.27 1wm8A9 MET 8 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.53 1wm8A9 MET 8 HG3 0.01 0.01 -0.23 -0.04 2.56 2.31 1wm8A9 MET 8 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 1wm8A9 HIS 9 H 0.14 0.20 0.01 -0.55 8.41 8.22 1wm8A9 HIS 9 HA 0.00 0.00 0.37 -0.75 4.63 4.25 1wm8A9 HIS 9 HB2 0.00 -0.04 0.03 -0.04 3.26 3.21 1wm8A9 HIS 9 HB3 0.00 0.01 0.08 -0.04 3.20 3.25 1wm8A9 HIS 9 HD2 0.00 -0.02 -0.17 -0.04 6.97 6.74 1wm8A9 HIS 9 HE1 0.00 -0.08 -0.14 -0.04 7.75 7.48 1wm8A9 CYS 10 H -0.51 0.21 -0.43 -0.55 8.50 7.22 1wm8A9 CYS 10 HA -0.59 -0.03 0.33 -0.75 4.58 3.54 1wm8A9 CYS 10 HB2 -0.15 0.14 0.07 -0.04 2.97 2.99 1wm8A9 CYS 10 HB3 -0.15 -0.06 0.06 -0.04 2.97 2.79 1wm8A9 LYS 11 H -0.12 0.46 -0.14 -0.55 8.42 8.07 1wm8A9 LYS 11 HA -0.06 -0.10 0.17 -0.75 4.32 3.58 1wm8A9 LYS 11 HB2 -0.04 0.20 0.14 -0.04 1.87 2.13 1wm8A9 LYS 11 HB3 -0.03 -0.09 0.14 -0.04 1.79 1.77 1wm8A9 LYS 11 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1wm8A9 LYS 11 HG3 -0.04 0.05 0.03 -0.04 1.46 1.45 1wm8A9 LYS 11 HD2 -0.02 0.06 0.06 -0.04 1.69 1.75 1wm8A9 LYS 11 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 1wm8A9 LYS 11 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1wm8A9 LYS 11 HE3 -0.01 0.08 -0.00 -0.04 2.99 3.01 1wm8A9 GLY 12 H -0.08 0.67 0.40 -0.55 8.43 8.88 1wm8A9 GLY 12 HA2 -0.03 0.10 0.74 -0.51 4.01 4.31 1wm8A9 GLY 12 HA3 -0.03 0.02 0.38 -0.51 4.01 3.86 1wm8A9 LYS 13 H -0.03 0.14 -0.15 -0.55 8.42 7.82 1wm8A9 LYS 13 HA -0.02 -0.00 0.27 -0.75 4.32 3.82 1wm8A9 LYS 13 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.89 1wm8A9 LYS 13 HB3 -0.01 0.11 0.21 -0.04 1.79 2.05 1wm8A9 LYS 13 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.44 1wm8A9 LYS 13 HG3 -0.02 0.19 0.08 -0.04 1.46 1.68 1wm8A9 LYS 13 HD2 -0.02 -0.00 -0.11 -0.04 1.69 1.52 1wm8A9 LYS 13 HD3 -0.01 -0.05 -0.13 -0.04 1.68 1.45 1wm8A9 LYS 13 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1wm8A9 LYS 13 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1wm8A9 ASN 14 H -0.03 0.33 0.07 -0.55 8.53 8.34 1wm8A9 ASN 14 HA -0.02 0.12 0.47 -0.75 4.76 4.58 1wm8A9 ASN 14 HB2 -0.01 0.09 -0.08 -0.04 2.88 2.83 1wm8A9 ASN 14 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.69 1wm8A9 ASN 14 HD21 -0.01 0.06 0.11 -0.04 7.03 7.15 1wm8A9 ASN 14 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.70 1wm8A9 ALA 15 H -0.02 0.27 0.15 -0.55 8.40 8.25 1wm8A9 ALA 15 HA -0.02 -0.03 0.16 -0.75 4.34 3.69 1wm8A9 ALA 15 HB3 -0.04 0.00 0.16 -0.04 1.41 1.50 1wm8A9 ASN 16 H -0.02 0.20 0.07 -0.55 8.53 8.23 1wm8A9 ASN 16 HA -0.02 0.09 0.30 -0.75 4.76 4.38 1wm8A9 ASN 16 HB2 -0.02 -0.00 0.24 -0.04 2.88 3.06 1wm8A9 ASN 16 HB3 -0.01 0.04 0.27 -0.04 2.79 3.05 1wm8A9 ASN 16 HD21 -0.01 0.07 -0.14 -0.04 7.03 6.91 1wm8A9 ASN 16 HD22 -0.00 -0.06 -0.10 -0.04 7.74 7.54 1wm8A9 PRO 17 HA -0.00 0.01 -0.06 -0.51 4.44 3.88 1wm8A9 PRO 17 HB2 0.00 0.03 0.16 -0.04 2.28 2.43 1wm8A9 PRO 17 HB3 0.00 -0.06 0.19 -0.04 2.02 2.11 1wm8A9 PRO 17 HG2 -0.00 0.03 0.07 -0.04 2.03 2.10 1wm8A9 PRO 17 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1wm8A9 PRO 17 HD2 -0.00 0.07 0.06 -0.04 3.68 3.76 1wm8A9 PRO 17 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 1wm8A9 THR 18 H 0.00 0.03 0.13 -0.55 8.28 7.90 1wm8A9 THR 18 HA 0.01 0.06 0.19 -0.75 4.39 3.89 1wm8A9 THR 18 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1wm8A9 THR 18 HG23 0.00 -0.10 0.14 -0.04 1.22 1.23 1wm8A9 CYS 19 H 0.01 0.05 0.21 -0.55 8.50 8.23 1wm8A9 CYS 19 HA 0.02 0.15 0.57 -0.75 4.58 4.56 1wm8A9 CYS 19 HB2 0.01 -0.09 0.15 -0.04 2.97 3.00 1wm8A9 CYS 19 HB3 0.01 -0.11 0.11 -0.04 2.97 2.94 1wm8A9 ASP 20 H 0.01 -0.16 -0.12 -0.55 8.40 7.57 1wm8A9 ASP 20 HA 0.01 -0.09 0.20 -0.75 4.63 3.99 1wm8A9 ASP 20 HB2 0.01 -0.16 0.16 -0.04 2.71 2.68 1wm8A9 ASP 20 HB3 0.01 -0.10 -0.34 -0.04 2.70 2.22 1wm8A9 ASP 21 H 0.00 -0.12 0.00 -0.55 8.40 7.74 1wm8A9 ASP 21 HA 0.00 -0.02 0.26 -0.75 4.63 4.12 1wm8A9 ASP 21 HB2 0.00 -0.06 -0.12 -0.04 2.71 2.49 1wm8A9 ASP 21 HB3 0.00 0.21 0.02 -0.04 2.70 2.89 1wm8A9 GLY 22 H 0.00 0.03 0.10 -0.55 8.43 8.02 1wm8A9 GLY 22 HA2 0.00 0.01 0.24 -0.51 4.01 3.76 1wm8A9 GLY 22 HA3 0.00 -0.06 0.35 -0.51 4.01 3.79 1wm8A9 VAL 23 H 0.00 -0.07 -0.10 -0.55 8.24 7.52 1wm8A9 VAL 23 HA 0.00 -0.07 0.32 -0.75 4.13 3.63 1wm8A9 VAL 23 HB 0.00 -0.09 0.08 -0.04 2.12 2.07 1wm8A9 VAL 23 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1wm8A9 VAL 23 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1wm8A9 CYS 24 H 0.00 0.09 0.18 -0.55 8.50 8.22 1wm8A9 CYS 24 HA 0.02 0.31 0.62 -0.75 4.58 4.77 1wm8A9 CYS 24 HB2 0.02 -0.10 0.20 -0.04 2.97 3.05 1wm8A9 CYS 24 HB3 0.01 0.39 -0.31 -0.04 2.97 3.02 1wm8A9 ASN 25 H 0.04 0.38 0.19 -0.55 8.53 8.59 1wm8A9 ASN 25 HA 0.10 -0.02 0.29 -0.75 4.76 4.39 1wm8A9 ASN 25 HB2 0.03 0.03 -0.18 -0.04 2.88 2.72 1wm8A9 ASN 25 HB3 0.05 -0.21 0.28 -0.04 2.79 2.87 1wm8A9 ASN 25 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.94 1wm8A9 ASN 25 HD22 0.00 -0.09 0.07 -0.04 7.74 7.68 1wm8A9 CYS 26 H 0.06 0.14 0.15 -0.55 8.50 8.30 1wm8A9 CYS 26 HA 0.02 0.19 0.85 -0.75 4.58 4.89 1wm8A9 CYS 26 HB2 0.03 0.04 -0.04 -0.04 2.97 2.96 1wm8A9 CYS 26 HB3 -0.01 -0.06 0.13 -0.04 2.97 2.99 1wm8A9 ASN 27 H 0.00 0.09 0.01 -0.55 8.53 8.08 1wm8A9 ASN 27 HA 0.01 0.02 0.32 -0.75 4.76 4.35 1wm8A9 ASN 27 HB2 0.01 -0.03 0.06 -0.04 2.88 2.87 1wm8A9 ASN 27 HB3 0.01 0.38 0.40 -0.04 2.79 3.54 1wm8A9 ASN 27 HD21 0.00 -0.09 -0.16 -0.04 7.03 6.75 1wm8A9 ASN 27 HD22 0.00 -0.01 -0.20 -0.04 7.74 7.49 1wm8A9 VAL 28 H 0.00 0.15 -0.10 -0.55 8.24 7.74 1wm8A9 VAL 28 HA -0.00 0.07 0.12 -0.75 4.13 3.56 1wm8A9 VAL 28 HB -0.01 0.04 0.05 -0.04 2.12 2.16 1wm8A9 VAL 28 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1wm8A9 VAL 28 HG23 -0.00 -0.05 -0.20 -0.04 0.95 0.66