============================================================================= 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 -1.005 -1.245 6.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm8A2 VAL 1 HA 0.00 -0.05 0.18 -0.75 4.13 3.51 1wm8A2 VAL 1 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 1wm8A2 VAL 1 HG13 0.00 0.03 0.00 -0.04 0.97 0.96 1wm8A2 VAL 1 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1wm8A2 GLY 2 H 0.00 0.15 -0.00 -0.55 8.43 8.03 1wm8A2 GLY 2 HA2 0.00 0.15 0.85 -0.51 4.01 4.50 1wm8A2 GLY 2 HA3 0.00 -0.04 0.41 -0.51 4.01 3.88 1wm8A2 CYS 3 H 0.00 0.26 -0.22 -0.55 8.50 8.00 1wm8A2 CYS 3 HA 0.01 0.03 0.57 -0.75 4.58 4.43 1wm8A2 CYS 3 HB2 0.01 0.17 -0.02 -0.04 2.97 3.09 1wm8A2 CYS 3 HB3 0.01 -0.06 -0.07 -0.04 2.97 2.81 1wm8A2 GLU 4 H 0.01 0.09 -0.00 -0.55 8.60 8.15 1wm8A2 GLU 4 HA 0.01 0.04 0.25 -0.75 4.29 3.84 1wm8A2 GLU 4 HB2 0.01 -0.07 -0.18 -0.04 2.09 1.80 1wm8A2 GLU 4 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1wm8A2 GLU 4 HG2 0.01 -0.11 0.11 -0.04 2.34 2.30 1wm8A2 GLU 4 HG3 0.01 0.93 0.58 -0.04 2.34 3.81 1wm8A2 GLU 5 H 0.01 0.19 0.05 -0.55 8.60 8.31 1wm8A2 GLU 5 HA 0.02 0.12 0.54 -0.75 4.29 4.21 1wm8A2 GLU 5 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 1wm8A2 GLU 5 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 1wm8A2 GLU 5 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1wm8A2 GLU 5 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1wm8A2 CYS 6 H 0.02 0.05 -0.01 -0.55 8.50 8.01 1wm8A2 CYS 6 HA 0.05 0.03 0.27 -0.75 4.58 4.17 1wm8A2 CYS 6 HB2 0.02 -0.01 0.10 -0.04 2.97 3.03 1wm8A2 CYS 6 HB3 0.03 0.06 0.11 -0.04 2.97 3.12 1wm8A2 PRO 7 HA 0.04 -0.00 0.28 -0.51 4.44 4.25 1wm8A2 PRO 7 HB2 0.01 0.30 0.10 -0.04 2.28 2.64 1wm8A2 PRO 7 HB3 0.01 0.08 0.21 -0.04 2.02 2.28 1wm8A2 PRO 7 HG2 0.02 0.14 -0.02 -0.04 2.03 2.12 1wm8A2 PRO 7 HG3 0.01 -0.09 -0.08 -0.04 2.03 1.83 1wm8A2 PRO 7 HD2 0.03 -0.06 -0.50 -0.04 3.68 3.10 1wm8A2 PRO 7 HD3 0.03 0.12 0.11 -0.04 3.65 3.86 1wm8A2 MET 8 H 0.04 0.31 -0.41 -0.55 8.47 7.86 1wm8A2 MET 8 HA 0.01 -0.02 0.28 -0.75 4.52 4.04 1wm8A2 MET 8 HB2 0.02 0.05 0.15 -0.04 2.15 2.34 1wm8A2 MET 8 HB3 0.04 0.02 0.17 -0.04 2.03 2.22 1wm8A2 MET 8 HG2 0.02 -0.06 -0.01 -0.04 2.63 2.54 1wm8A2 MET 8 HG3 0.02 0.00 -0.10 -0.04 2.56 2.44 1wm8A2 MET 8 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 1wm8A2 HIS 9 H 0.16 0.31 -0.05 -0.55 8.41 8.29 1wm8A2 HIS 9 HA 0.00 0.00 0.13 -0.75 4.63 4.01 1wm8A2 HIS 9 HB2 0.00 -0.04 0.04 -0.04 3.26 3.22 1wm8A2 HIS 9 HB3 0.00 0.02 0.10 -0.04 3.20 3.27 1wm8A2 HIS 9 HD2 0.00 -0.01 -0.16 -0.04 6.97 6.75 1wm8A2 HIS 9 HE1 0.00 -0.06 -0.06 -0.04 7.75 7.58 1wm8A2 CYS 10 H -0.28 0.30 -0.34 -0.55 8.50 7.64 1wm8A2 CYS 10 HA -0.51 -0.05 0.32 -0.75 4.58 3.58 1wm8A2 CYS 10 HB2 -0.12 0.28 0.16 -0.04 2.97 3.25 1wm8A2 CYS 10 HB3 -0.12 -0.14 0.06 -0.04 2.97 2.73 1wm8A2 LYS 11 H -0.09 0.36 -0.22 -0.55 8.42 7.91 1wm8A2 LYS 11 HA -0.04 -0.13 0.08 -0.75 4.32 3.47 1wm8A2 LYS 11 HB2 -0.02 0.09 0.11 -0.04 1.87 2.01 1wm8A2 LYS 11 HB3 -0.02 -0.09 0.06 -0.04 1.79 1.70 1wm8A2 LYS 11 HG2 -0.02 -0.07 -0.06 -0.04 1.46 1.27 1wm8A2 LYS 11 HG3 -0.03 0.19 0.07 -0.04 1.46 1.65 1wm8A2 LYS 11 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1wm8A2 LYS 11 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.57 1wm8A2 LYS 11 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1wm8A2 LYS 11 HE3 -0.00 0.06 0.02 -0.04 2.99 3.02 1wm8A2 GLY 12 H -0.05 0.15 0.17 -0.55 8.43 8.16 1wm8A2 GLY 12 HA2 -0.01 0.13 0.70 -0.51 4.01 4.32 1wm8A2 GLY 12 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 1wm8A2 LYS 13 H -0.02 0.14 -0.20 -0.55 8.42 7.79 1wm8A2 LYS 13 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1wm8A2 LYS 13 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.92 1wm8A2 LYS 13 HB3 -0.01 0.43 0.80 -0.04 1.79 2.97 1wm8A2 LYS 13 HG2 -0.01 0.05 0.08 -0.04 1.46 1.53 1wm8A2 LYS 13 HG3 -0.02 -0.30 -0.12 -0.04 1.46 0.98 1wm8A2 LYS 13 HD2 -0.01 0.04 -0.42 -0.04 1.69 1.25 1wm8A2 LYS 13 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1wm8A2 LYS 13 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1wm8A2 LYS 13 HE3 -0.02 0.07 0.01 -0.04 2.99 3.01 1wm8A2 ASN 14 H -0.02 0.34 0.00 -0.55 8.53 8.31 1wm8A2 ASN 14 HA -0.02 0.17 0.65 -0.75 4.76 4.81 1wm8A2 ASN 14 HB2 -0.01 0.08 -0.03 -0.04 2.88 2.88 1wm8A2 ASN 14 HB3 -0.02 -0.00 -0.01 -0.04 2.79 2.72 1wm8A2 ASN 14 HD21 -0.01 0.06 0.11 -0.04 7.03 7.15 1wm8A2 ASN 14 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 1wm8A2 ALA 15 H -0.02 0.29 0.18 -0.55 8.40 8.30 1wm8A2 ALA 15 HA -0.02 -0.05 0.22 -0.75 4.34 3.73 1wm8A2 ALA 15 HB3 -0.05 0.01 0.18 -0.04 1.41 1.51 1wm8A2 ASN 16 H -0.03 0.21 0.08 -0.55 8.53 8.24 1wm8A2 ASN 16 HA -0.02 0.09 0.30 -0.75 4.76 4.38 1wm8A2 ASN 16 HB2 -0.01 -0.01 0.22 -0.04 2.88 3.03 1wm8A2 ASN 16 HB3 -0.01 0.02 0.36 -0.04 2.79 3.12 1wm8A2 ASN 16 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.95 1wm8A2 ASN 16 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.74 1wm8A2 PRO 17 HA -0.00 0.01 -0.02 -0.51 4.44 3.92 1wm8A2 PRO 17 HB2 -0.00 0.01 0.16 -0.04 2.28 2.41 1wm8A2 PRO 17 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1wm8A2 PRO 17 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1wm8A2 PRO 17 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1wm8A2 PRO 17 HD2 -0.01 0.06 0.03 -0.04 3.68 3.73 1wm8A2 PRO 17 HD3 -0.01 0.12 0.06 -0.04 3.65 3.77 1wm8A2 THR 18 H -0.00 0.01 0.11 -0.55 8.28 7.85 1wm8A2 THR 18 HA 0.00 0.07 0.15 -0.75 4.39 3.86 1wm8A2 THR 18 HB 0.00 0.03 0.05 -0.04 4.32 4.37 1wm8A2 THR 18 HG23 0.00 -0.13 0.18 -0.04 1.22 1.24 1wm8A2 CYS 19 H 0.00 0.00 0.19 -0.55 8.50 8.15 1wm8A2 CYS 19 HA 0.01 0.17 0.67 -0.75 4.58 4.68 1wm8A2 CYS 19 HB2 0.01 -0.05 0.05 -0.04 2.97 2.93 1wm8A2 CYS 19 HB3 0.01 -0.15 0.13 -0.04 2.97 2.92 1wm8A2 ASP 20 H 0.00 -0.15 0.08 -0.55 8.40 7.79 1wm8A2 ASP 20 HA 0.00 -0.09 0.29 -0.75 4.63 4.08 1wm8A2 ASP 20 HB2 0.00 -0.10 0.04 -0.04 2.71 2.61 1wm8A2 ASP 20 HB3 0.00 -0.08 -0.38 -0.04 2.70 2.20 1wm8A2 ASP 21 H 0.00 -0.10 0.07 -0.55 8.40 7.82 1wm8A2 ASP 21 HA 0.00 -0.01 0.28 -0.75 4.63 4.15 1wm8A2 ASP 21 HB2 0.00 -0.07 -0.22 -0.04 2.71 2.38 1wm8A2 ASP 21 HB3 0.00 0.16 -0.01 -0.04 2.70 2.81 1wm8A2 GLY 22 H 0.00 -0.01 0.16 -0.55 8.43 8.03 1wm8A2 GLY 22 HA2 0.00 0.13 0.45 -0.51 4.01 4.08 1wm8A2 GLY 22 HA3 0.00 -0.10 0.39 -0.51 4.01 3.80 1wm8A2 VAL 23 H 0.00 -0.10 -0.00 -0.55 8.24 7.60 1wm8A2 VAL 23 HA 0.01 -0.03 0.23 -0.75 4.13 3.58 1wm8A2 VAL 23 HB 0.01 -0.08 0.11 -0.04 2.12 2.12 1wm8A2 VAL 23 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.88 1wm8A2 VAL 23 HG23 0.01 0.01 0.12 -0.04 0.95 1.05 1wm8A2 CYS 24 H 0.01 0.19 0.23 -0.55 8.50 8.39 1wm8A2 CYS 24 HA 0.01 0.34 0.52 -0.75 4.58 4.70 1wm8A2 CYS 24 HB2 0.03 -0.11 0.16 -0.04 2.97 3.00 1wm8A2 CYS 24 HB3 0.02 0.34 -0.05 -0.04 2.97 3.23 1wm8A2 ASN 25 H 0.02 0.32 0.21 -0.55 8.53 8.54 1wm8A2 ASN 25 HA 0.07 -0.01 0.10 -0.75 4.76 4.16 1wm8A2 ASN 25 HB2 0.02 0.01 -0.08 -0.04 2.88 2.79 1wm8A2 ASN 25 HB3 0.03 -0.23 0.33 -0.04 2.79 2.88 1wm8A2 ASN 25 HD21 0.02 -0.09 0.11 -0.04 7.03 7.03 1wm8A2 ASN 25 HD22 0.02 -0.14 0.13 -0.04 7.74 7.70 1wm8A2 CYS 26 H 0.01 0.10 0.16 -0.55 8.50 8.22 1wm8A2 CYS 26 HA -0.03 0.17 0.81 -0.75 4.58 4.78 1wm8A2 CYS 26 HB2 -0.02 0.04 0.06 -0.04 2.97 3.00 1wm8A2 CYS 26 HB3 -0.04 -0.05 0.18 -0.04 2.97 3.01 1wm8A2 ASN 27 H -0.02 0.05 0.04 -0.55 8.53 8.06 1wm8A2 ASN 27 HA -0.01 0.00 0.29 -0.75 4.76 4.30 1wm8A2 ASN 27 HB2 -0.00 -0.05 0.02 -0.04 2.88 2.81 1wm8A2 ASN 27 HB3 -0.00 0.30 0.47 -0.04 2.79 3.51 1wm8A2 ASN 27 HD21 -0.00 0.35 -0.74 -0.04 7.03 6.59 1wm8A2 ASN 27 HD22 -0.00 0.01 -0.31 -0.04 7.74 7.39 1wm8A2 VAL 28 H -0.01 0.12 -0.09 -0.55 8.24 7.71 1wm8A2 VAL 28 HA -0.01 0.04 0.12 -0.75 4.13 3.53 1wm8A2 VAL 28 HB -0.01 0.01 0.09 -0.04 2.12 2.17 1wm8A2 VAL 28 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 1wm8A2 VAL 28 HG23 -0.01 -0.15 -0.20 -0.04 0.95 0.55