============================================================================= 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 -1.635 -0.581 5.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm8A7 VAL 1 HA 0.00 -0.06 0.17 -0.75 4.13 3.48 1wm8A7 VAL 1 HB 0.00 -0.01 0.07 -0.04 2.12 2.13 1wm8A7 VAL 1 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1wm8A7 VAL 1 HG23 0.00 0.01 -0.06 -0.04 0.95 0.85 1wm8A7 GLY 2 H 0.00 0.19 0.03 -0.55 8.43 8.10 1wm8A7 GLY 2 HA2 0.00 0.10 0.46 -0.51 4.01 4.06 1wm8A7 GLY 2 HA3 0.00 -0.05 0.37 -0.51 4.01 3.81 1wm8A7 CYS 3 H 0.00 0.48 0.19 -0.55 8.50 8.62 1wm8A7 CYS 3 HA 0.01 0.08 0.62 -0.75 4.58 4.53 1wm8A7 CYS 3 HB2 0.00 0.08 -0.18 -0.04 2.97 2.83 1wm8A7 CYS 3 HB3 0.01 0.00 -0.07 -0.04 2.97 2.87 1wm8A7 GLU 4 H 0.01 0.06 0.00 -0.55 8.60 8.13 1wm8A7 GLU 4 HA 0.01 0.05 0.42 -0.75 4.29 4.02 1wm8A7 GLU 4 HB2 0.01 -0.17 -0.22 -0.04 2.09 1.66 1wm8A7 GLU 4 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 1wm8A7 GLU 4 HG2 0.00 -0.13 0.16 -0.04 2.34 2.34 1wm8A7 GLU 4 HG3 0.01 1.71 0.51 -0.04 2.34 4.52 1wm8A7 GLU 5 H 0.01 0.18 0.03 -0.55 8.60 8.28 1wm8A7 GLU 5 HA 0.02 0.16 0.68 -0.75 4.29 4.40 1wm8A7 GLU 5 HB2 0.01 -0.00 0.02 -0.04 2.09 2.08 1wm8A7 GLU 5 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 1wm8A7 GLU 5 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1wm8A7 GLU 5 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1wm8A7 CYS 6 H 0.02 0.06 -0.02 -0.55 8.50 8.01 1wm8A7 CYS 6 HA 0.05 0.05 0.34 -0.75 4.58 4.27 1wm8A7 CYS 6 HB2 0.01 0.01 0.11 -0.04 2.97 3.06 1wm8A7 CYS 6 HB3 0.03 -0.02 0.11 -0.04 2.97 3.04 1wm8A7 PRO 7 HA 0.06 0.07 0.35 -0.51 4.44 4.41 1wm8A7 PRO 7 HB2 0.01 0.28 0.11 -0.04 2.28 2.63 1wm8A7 PRO 7 HB3 0.02 0.14 0.10 -0.04 2.02 2.24 1wm8A7 PRO 7 HG2 0.02 0.13 -0.04 -0.04 2.03 2.10 1wm8A7 PRO 7 HG3 0.02 -0.08 -0.08 -0.04 2.03 1.84 1wm8A7 PRO 7 HD2 0.03 -0.04 -0.46 -0.04 3.68 3.16 1wm8A7 PRO 7 HD3 0.03 0.07 0.06 -0.04 3.65 3.77 1wm8A7 MET 8 H 0.05 0.29 -0.62 -0.55 8.47 7.64 1wm8A7 MET 8 HA 0.00 -0.01 0.29 -0.75 4.52 4.05 1wm8A7 MET 8 HB2 0.02 -0.06 0.16 -0.04 2.15 2.23 1wm8A7 MET 8 HB3 0.04 0.21 0.26 -0.04 2.03 2.50 1wm8A7 MET 8 HG2 0.02 -0.06 -0.01 -0.04 2.63 2.53 1wm8A7 MET 8 HG3 0.02 0.03 -0.30 -0.04 2.56 2.27 1wm8A7 MET 8 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1wm8A7 HIS 9 H 0.16 0.22 -0.13 -0.55 8.41 8.11 1wm8A7 HIS 9 HA 0.00 -0.02 0.06 -0.75 4.63 3.92 1wm8A7 HIS 9 HB2 0.00 -0.04 0.01 -0.04 3.26 3.19 1wm8A7 HIS 9 HB3 0.00 -0.02 0.09 -0.04 3.20 3.22 1wm8A7 HIS 9 HD2 0.00 -0.02 -0.18 -0.04 6.97 6.72 1wm8A7 HIS 9 HE1 0.00 -0.12 -0.05 -0.04 7.75 7.53 1wm8A7 CYS 10 H -0.55 0.25 -0.33 -0.55 8.50 7.32 1wm8A7 CYS 10 HA -0.72 -0.08 0.31 -0.75 4.58 3.34 1wm8A7 CYS 10 HB2 -0.17 0.23 0.15 -0.04 2.97 3.14 1wm8A7 CYS 10 HB3 -0.16 -0.16 0.14 -0.04 2.97 2.74 1wm8A7 LYS 11 H -0.12 0.35 -0.25 -0.55 8.42 7.84 1wm8A7 LYS 11 HA -0.06 -0.12 0.12 -0.75 4.32 3.51 1wm8A7 LYS 11 HB2 -0.03 0.09 0.14 -0.04 1.87 2.02 1wm8A7 LYS 11 HB3 -0.03 -0.10 0.08 -0.04 1.79 1.70 1wm8A7 LYS 11 HG2 -0.03 -0.08 -0.04 -0.04 1.46 1.27 1wm8A7 LYS 11 HG3 -0.05 0.16 0.05 -0.04 1.46 1.58 1wm8A7 LYS 11 HD2 -0.01 0.06 0.06 -0.04 1.69 1.75 1wm8A7 LYS 11 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.58 1wm8A7 LYS 11 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1wm8A7 LYS 11 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1wm8A7 GLY 12 H -0.06 0.47 0.36 -0.55 8.43 8.65 1wm8A7 GLY 12 HA2 -0.02 0.10 0.65 -0.51 4.01 4.23 1wm8A7 GLY 12 HA3 -0.02 0.01 0.45 -0.51 4.01 3.94 1wm8A7 LYS 13 H -0.02 0.14 -0.11 -0.55 8.42 7.88 1wm8A7 LYS 13 HA -0.01 0.01 0.32 -0.75 4.32 3.89 1wm8A7 LYS 13 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.90 1wm8A7 LYS 13 HB3 -0.01 0.57 0.88 -0.04 1.79 3.19 1wm8A7 LYS 13 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1wm8A7 LYS 13 HG3 -0.02 -0.19 -0.11 -0.04 1.46 1.10 1wm8A7 LYS 13 HD2 -0.02 0.06 -0.13 -0.04 1.69 1.56 1wm8A7 LYS 13 HD3 -0.01 -0.04 -0.14 -0.04 1.68 1.45 1wm8A7 LYS 13 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1wm8A7 LYS 13 HE3 -0.02 0.13 0.04 -0.04 2.99 3.09 1wm8A7 ASN 14 H -0.03 0.33 0.10 -0.55 8.53 8.38 1wm8A7 ASN 14 HA -0.02 0.13 0.49 -0.75 4.76 4.61 1wm8A7 ASN 14 HB2 -0.01 0.10 0.04 -0.04 2.88 2.97 1wm8A7 ASN 14 HB3 -0.01 -0.03 -0.04 -0.04 2.79 2.67 1wm8A7 ASN 14 HD21 -0.01 0.05 0.08 -0.04 7.03 7.11 1wm8A7 ASN 14 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 1wm8A7 ALA 15 H -0.02 0.26 0.16 -0.55 8.40 8.25 1wm8A7 ALA 15 HA -0.02 -0.02 0.19 -0.75 4.34 3.72 1wm8A7 ALA 15 HB3 -0.06 0.01 0.20 -0.04 1.41 1.52 1wm8A7 ASN 16 H -0.04 0.17 0.07 -0.55 8.53 8.19 1wm8A7 ASN 16 HA -0.03 0.09 0.30 -0.75 4.76 4.37 1wm8A7 ASN 16 HB2 -0.02 -0.01 0.23 -0.04 2.88 3.04 1wm8A7 ASN 16 HB3 -0.02 0.03 0.29 -0.04 2.79 3.05 1wm8A7 ASN 16 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 1wm8A7 ASN 16 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 1wm8A7 PRO 17 HA -0.00 0.00 0.02 -0.51 4.44 3.95 1wm8A7 PRO 17 HB2 -0.00 0.02 0.14 -0.04 2.28 2.40 1wm8A7 PRO 17 HB3 -0.00 -0.06 0.18 -0.04 2.02 2.10 1wm8A7 PRO 17 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 1wm8A7 PRO 17 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1wm8A7 PRO 17 HD2 -0.01 0.07 0.04 -0.04 3.68 3.74 1wm8A7 PRO 17 HD3 -0.01 0.12 0.04 -0.04 3.65 3.76 1wm8A7 THR 18 H 0.00 0.01 0.11 -0.55 8.28 7.86 1wm8A7 THR 18 HA 0.00 0.06 0.19 -0.75 4.39 3.88 1wm8A7 THR 18 HB 0.00 0.04 0.03 -0.04 4.32 4.34 1wm8A7 THR 18 HG23 0.00 -0.05 0.15 -0.04 1.22 1.28 1wm8A7 CYS 19 H 0.01 0.03 0.17 -0.55 8.50 8.16 1wm8A7 CYS 19 HA 0.02 0.12 0.59 -0.75 4.58 4.55 1wm8A7 CYS 19 HB2 0.01 -0.08 0.05 -0.04 2.97 2.90 1wm8A7 CYS 19 HB3 0.01 -0.13 0.11 -0.04 2.97 2.92 1wm8A7 ASP 20 H 0.01 -0.16 0.07 -0.55 8.40 7.77 1wm8A7 ASP 20 HA 0.01 -0.12 0.23 -0.75 4.63 4.00 1wm8A7 ASP 20 HB2 0.01 -0.16 0.23 -0.04 2.71 2.74 1wm8A7 ASP 20 HB3 0.01 -0.13 -0.08 -0.04 2.70 2.46 1wm8A7 ASP 21 H 0.00 -0.14 0.10 -0.55 8.40 7.82 1wm8A7 ASP 21 HA 0.00 -0.01 0.30 -0.75 4.63 4.17 1wm8A7 ASP 21 HB2 0.00 -0.05 -0.11 -0.04 2.71 2.51 1wm8A7 ASP 21 HB3 0.00 0.16 0.21 -0.04 2.70 3.02 1wm8A7 GLY 22 H 0.00 0.06 0.11 -0.55 8.43 8.06 1wm8A7 GLY 22 HA2 0.00 0.06 0.25 -0.51 4.01 3.82 1wm8A7 GLY 22 HA3 0.00 -0.02 0.29 -0.51 4.01 3.78 1wm8A7 VAL 23 H 0.00 -0.08 -0.24 -0.55 8.24 7.37 1wm8A7 VAL 23 HA 0.00 -0.03 0.31 -0.75 4.13 3.66 1wm8A7 VAL 23 HB 0.00 -0.09 0.05 -0.04 2.12 2.04 1wm8A7 VAL 23 HG13 0.01 0.00 -0.05 -0.04 0.97 0.88 1wm8A7 VAL 23 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 1wm8A7 CYS 24 H 0.01 0.12 0.22 -0.55 8.50 8.29 1wm8A7 CYS 24 HA 0.02 0.32 0.72 -0.75 4.58 4.89 1wm8A7 CYS 24 HB2 0.02 -0.09 0.07 -0.04 2.97 2.93 1wm8A7 CYS 24 HB3 0.01 0.25 -0.47 -0.04 2.97 2.73 1wm8A7 ASN 25 H 0.05 0.38 0.19 -0.55 8.53 8.60 1wm8A7 ASN 25 HA 0.17 0.00 0.30 -0.75 4.76 4.47 1wm8A7 ASN 25 HB2 0.04 0.04 -0.08 -0.04 2.88 2.85 1wm8A7 ASN 25 HB3 0.09 -0.20 0.30 -0.04 2.79 2.94 1wm8A7 ASN 25 HD21 0.02 -0.10 0.03 -0.04 7.03 6.94 1wm8A7 ASN 25 HD22 0.00 -0.14 0.11 -0.04 7.74 7.67 1wm8A7 CYS 26 H 0.09 0.13 0.15 -0.55 8.50 8.31 1wm8A7 CYS 26 HA 0.00 0.12 0.71 -0.75 4.58 4.66 1wm8A7 CYS 26 HB2 0.03 0.04 0.02 -0.04 2.97 3.02 1wm8A7 CYS 26 HB3 -0.02 -0.05 0.15 -0.04 2.97 3.00 1wm8A7 ASN 27 H -0.01 0.05 0.09 -0.55 8.53 8.12 1wm8A7 ASN 27 HA 0.01 0.02 0.29 -0.75 4.76 4.32 1wm8A7 ASN 27 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 1wm8A7 ASN 27 HB3 0.01 0.67 0.76 -0.04 2.79 4.19 1wm8A7 ASN 27 HD21 0.00 -0.06 -0.16 -0.04 7.03 6.77 1wm8A7 ASN 27 HD22 0.00 0.01 -0.19 -0.04 7.74 7.53 1wm8A7 VAL 28 H -0.00 0.06 -0.04 -0.55 8.24 7.71 1wm8A7 VAL 28 HA -0.00 0.03 0.15 -0.75 4.13 3.55 1wm8A7 VAL 28 HB -0.01 0.02 0.06 -0.04 2.12 2.15 1wm8A7 VAL 28 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.79 1wm8A7 VAL 28 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67