============================================================================= 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 -1.516 -1.352 6.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm8A4 VAL 1 HA 0.00 -0.06 0.15 -0.75 4.13 3.47 1wm8A4 VAL 1 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1wm8A4 VAL 1 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.91 1wm8A4 VAL 1 HG23 0.00 0.00 -0.15 -0.04 0.95 0.77 1wm8A4 GLY 2 H 0.00 0.14 -0.04 -0.55 8.43 7.98 1wm8A4 GLY 2 HA2 0.00 0.15 0.83 -0.51 4.01 4.48 1wm8A4 GLY 2 HA3 0.00 -0.04 0.40 -0.51 4.01 3.86 1wm8A4 CYS 3 H 0.00 0.34 -0.14 -0.55 8.50 8.15 1wm8A4 CYS 3 HA 0.01 0.11 0.81 -0.75 4.58 4.75 1wm8A4 CYS 3 HB2 0.01 0.17 -0.10 -0.04 2.97 3.00 1wm8A4 CYS 3 HB3 0.01 -0.02 -0.06 -0.04 2.97 2.85 1wm8A4 GLU 4 H 0.01 0.02 -0.05 -0.55 8.60 8.04 1wm8A4 GLU 4 HA 0.01 0.08 0.43 -0.75 4.29 4.06 1wm8A4 GLU 4 HB2 0.01 -0.11 -0.40 -0.04 2.09 1.54 1wm8A4 GLU 4 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.92 1wm8A4 GLU 4 HG2 0.01 -0.12 0.17 -0.04 2.34 2.35 1wm8A4 GLU 4 HG3 0.01 1.16 0.47 -0.04 2.34 3.94 1wm8A4 GLU 5 H 0.01 0.18 0.03 -0.55 8.60 8.27 1wm8A4 GLU 5 HA 0.02 0.08 0.43 -0.75 4.29 4.07 1wm8A4 GLU 5 HB2 0.01 -0.03 0.15 -0.04 2.09 2.17 1wm8A4 GLU 5 HB3 0.02 0.05 0.03 -0.04 1.99 2.06 1wm8A4 GLU 5 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1wm8A4 GLU 5 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1wm8A4 CYS 6 H 0.02 -0.05 -0.14 -0.55 8.50 7.78 1wm8A4 CYS 6 HA 0.04 0.01 0.17 -0.75 4.58 4.04 1wm8A4 CYS 6 HB2 0.01 -0.03 0.10 -0.04 2.97 3.00 1wm8A4 CYS 6 HB3 0.02 0.08 0.09 -0.04 2.97 3.12 1wm8A4 PRO 7 HA 0.06 -0.01 0.32 -0.51 4.44 4.30 1wm8A4 PRO 7 HB2 0.01 0.11 0.05 -0.04 2.28 2.40 1wm8A4 PRO 7 HB3 0.02 0.28 0.22 -0.04 2.02 2.50 1wm8A4 PRO 7 HG2 0.02 0.13 0.02 -0.04 2.03 2.16 1wm8A4 PRO 7 HG3 0.01 -0.08 -0.14 -0.04 2.03 1.79 1wm8A4 PRO 7 HD2 0.02 -0.18 -0.19 -0.04 3.68 3.30 1wm8A4 PRO 7 HD3 0.03 0.14 0.10 -0.04 3.65 3.88 1wm8A4 MET 8 H 0.03 0.32 -0.10 -0.55 8.47 8.17 1wm8A4 MET 8 HA -0.01 -0.04 0.38 -0.75 4.52 4.10 1wm8A4 MET 8 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 1wm8A4 MET 8 HB3 0.04 0.03 0.21 -0.04 2.03 2.26 1wm8A4 MET 8 HG2 0.02 -0.05 -0.02 -0.04 2.63 2.54 1wm8A4 MET 8 HG3 0.01 0.03 -0.32 -0.04 2.56 2.25 1wm8A4 MET 8 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1wm8A4 HIS 9 H 0.12 0.20 -0.05 -0.55 8.41 8.13 1wm8A4 HIS 9 HA 0.00 -0.01 0.21 -0.75 4.63 4.07 1wm8A4 HIS 9 HB2 0.00 -0.05 0.03 -0.04 3.26 3.21 1wm8A4 HIS 9 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1wm8A4 HIS 9 HD2 0.00 -0.03 -0.21 -0.04 6.97 6.69 1wm8A4 HIS 9 HE1 0.00 -0.08 -0.04 -0.04 7.75 7.58 1wm8A4 CYS 10 H -0.53 0.31 -0.32 -0.55 8.50 7.42 1wm8A4 CYS 10 HA -0.93 -0.07 0.42 -0.75 4.58 3.25 1wm8A4 CYS 10 HB2 -0.15 0.20 0.13 -0.04 2.97 3.10 1wm8A4 CYS 10 HB3 -0.15 -0.15 0.11 -0.04 2.97 2.75 1wm8A4 LYS 11 H -0.17 0.71 -0.21 -0.55 8.42 8.19 1wm8A4 LYS 11 HA -0.08 -0.10 0.44 -0.75 4.32 3.83 1wm8A4 LYS 11 HB2 -0.05 0.04 0.10 -0.04 1.87 1.92 1wm8A4 LYS 11 HB3 -0.04 -0.08 0.02 -0.04 1.79 1.65 1wm8A4 LYS 11 HG2 -0.04 -0.06 -0.08 -0.04 1.46 1.24 1wm8A4 LYS 11 HG3 -0.06 0.18 0.05 -0.04 1.46 1.59 1wm8A4 LYS 11 HD2 -0.02 0.00 0.00 -0.04 1.69 1.63 1wm8A4 LYS 11 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1wm8A4 LYS 11 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1wm8A4 LYS 11 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.97 1wm8A4 GLY 12 H -0.06 0.26 0.30 -0.55 8.43 8.38 1wm8A4 GLY 12 HA2 -0.02 0.14 0.72 -0.51 4.01 4.34 1wm8A4 GLY 12 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 1wm8A4 LYS 13 H -0.03 0.12 -0.09 -0.55 8.42 7.87 1wm8A4 LYS 13 HA -0.01 0.01 0.46 -0.75 4.32 4.03 1wm8A4 LYS 13 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.93 1wm8A4 LYS 13 HB3 -0.01 0.59 0.67 -0.04 1.79 3.00 1wm8A4 LYS 13 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1wm8A4 LYS 13 HG3 -0.01 -0.10 -0.16 -0.04 1.46 1.15 1wm8A4 LYS 13 HD2 -0.01 0.02 -0.54 -0.04 1.69 1.12 1wm8A4 LYS 13 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.53 1wm8A4 LYS 13 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1wm8A4 LYS 13 HE3 -0.01 0.11 0.02 -0.04 2.99 3.07 1wm8A4 ASN 14 H -0.03 0.33 0.15 -0.55 8.53 8.44 1wm8A4 ASN 14 HA -0.02 0.11 0.72 -0.75 4.76 4.82 1wm8A4 ASN 14 HB2 -0.01 0.05 -0.15 -0.04 2.88 2.73 1wm8A4 ASN 14 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 1wm8A4 ASN 14 HD21 -0.01 0.08 0.15 -0.04 7.03 7.21 1wm8A4 ASN 14 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.71 1wm8A4 ALA 15 H -0.02 0.33 0.23 -0.55 8.40 8.39 1wm8A4 ALA 15 HA -0.03 -0.08 0.33 -0.75 4.34 3.80 1wm8A4 ALA 15 HB3 -0.07 0.10 0.02 -0.04 1.41 1.42 1wm8A4 ASN 16 H -0.03 0.28 0.10 -0.55 8.53 8.33 1wm8A4 ASN 16 HA -0.03 0.08 0.24 -0.75 4.76 4.30 1wm8A4 ASN 16 HB2 -0.02 -0.00 0.19 -0.04 2.88 3.00 1wm8A4 ASN 16 HB3 -0.02 0.04 0.42 -0.04 2.79 3.19 1wm8A4 ASN 16 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.97 1wm8A4 ASN 16 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 1wm8A4 PRO 17 HA -0.00 0.00 -0.16 -0.51 4.44 3.77 1wm8A4 PRO 17 HB2 -0.00 0.00 0.18 -0.04 2.28 2.42 1wm8A4 PRO 17 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1wm8A4 PRO 17 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 1wm8A4 PRO 17 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 1wm8A4 PRO 17 HD2 -0.01 0.08 0.08 -0.04 3.68 3.79 1wm8A4 PRO 17 HD3 -0.01 0.11 0.15 -0.04 3.65 3.86 1wm8A4 THR 18 H 0.00 0.01 0.10 -0.55 8.28 7.84 1wm8A4 THR 18 HA 0.00 0.03 -0.04 -0.75 4.39 3.62 1wm8A4 THR 18 HB 0.00 0.05 0.01 -0.04 4.32 4.34 1wm8A4 THR 18 HG23 0.00 -0.15 0.18 -0.04 1.22 1.21 1wm8A4 CYS 19 H 0.01 -0.01 0.15 -0.55 8.50 8.10 1wm8A4 CYS 19 HA 0.01 0.18 0.72 -0.75 4.58 4.73 1wm8A4 CYS 19 HB2 0.01 -0.06 -0.01 -0.04 2.97 2.87 1wm8A4 CYS 19 HB3 0.01 -0.17 0.15 -0.04 2.97 2.91 1wm8A4 ASP 20 H 0.01 -0.16 0.13 -0.55 8.40 7.82 1wm8A4 ASP 20 HA 0.00 -0.12 0.28 -0.75 4.63 4.04 1wm8A4 ASP 20 HB2 0.01 -0.16 0.13 -0.04 2.71 2.65 1wm8A4 ASP 20 HB3 0.01 -0.10 -0.20 -0.04 2.70 2.37 1wm8A4 ASP 21 H 0.00 -0.14 0.12 -0.55 8.40 7.84 1wm8A4 ASP 21 HA 0.00 -0.02 0.31 -0.75 4.63 4.17 1wm8A4 ASP 21 HB2 0.00 -0.07 -0.19 -0.04 2.71 2.41 1wm8A4 ASP 21 HB3 0.00 0.17 0.01 -0.04 2.70 2.84 1wm8A4 GLY 22 H 0.00 -0.00 0.12 -0.55 8.43 8.01 1wm8A4 GLY 22 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 1wm8A4 GLY 22 HA3 0.00 -0.08 0.35 -0.51 4.01 3.77 1wm8A4 VAL 23 H 0.00 -0.10 -0.04 -0.55 8.24 7.56 1wm8A4 VAL 23 HA 0.00 -0.06 0.28 -0.75 4.13 3.59 1wm8A4 VAL 23 HB 0.00 -0.10 0.09 -0.04 2.12 2.08 1wm8A4 VAL 23 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 1wm8A4 VAL 23 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1wm8A4 CYS 24 H 0.01 0.07 0.22 -0.55 8.50 8.25 1wm8A4 CYS 24 HA 0.02 0.42 0.69 -0.75 4.58 4.95 1wm8A4 CYS 24 HB2 0.03 -0.09 0.11 -0.04 2.97 2.98 1wm8A4 CYS 24 HB3 0.02 0.17 -0.08 -0.04 2.97 3.03 1wm8A4 ASN 25 H 0.04 0.32 0.23 -0.55 8.53 8.57 1wm8A4 ASN 25 HA 0.10 -0.01 0.17 -0.75 4.76 4.27 1wm8A4 ASN 25 HB2 0.03 0.05 0.10 -0.04 2.88 3.02 1wm8A4 ASN 25 HB3 0.05 -0.27 0.32 -0.04 2.79 2.86 1wm8A4 ASN 25 HD21 0.01 -0.09 0.12 -0.04 7.03 7.03 1wm8A4 ASN 25 HD22 0.01 -0.16 0.12 -0.04 7.74 7.66 1wm8A4 CYS 26 H 0.06 0.07 0.18 -0.55 8.50 8.27 1wm8A4 CYS 26 HA 0.01 0.17 0.65 -0.75 4.58 4.65 1wm8A4 CYS 26 HB2 0.02 0.03 0.05 -0.04 2.97 3.02 1wm8A4 CYS 26 HB3 -0.01 -0.02 0.18 -0.04 2.97 3.08 1wm8A4 ASN 27 H -0.00 0.06 0.05 -0.55 8.53 8.10 1wm8A4 ASN 27 HA 0.01 -0.01 0.29 -0.75 4.76 4.30 1wm8A4 ASN 27 HB2 0.01 -0.07 0.07 -0.04 2.88 2.84 1wm8A4 ASN 27 HB3 0.01 0.54 0.62 -0.04 2.79 3.92 1wm8A4 ASN 27 HD21 0.01 0.11 -0.78 -0.04 7.03 6.33 1wm8A4 ASN 27 HD22 0.01 0.01 -0.27 -0.04 7.74 7.45 1wm8A4 VAL 28 H -0.00 0.12 -0.09 -0.55 8.24 7.72 1wm8A4 VAL 28 HA -0.00 0.05 0.14 -0.75 4.13 3.56 1wm8A4 VAL 28 HB -0.00 0.01 0.08 -0.04 2.12 2.16 1wm8A4 VAL 28 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1wm8A4 VAL 28 HG23 -0.00 -0.05 -0.13 -0.04 0.95 0.72