============================================================================= 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 -3.145 3.791 4.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm7A2 ALA 1 HA 0.00 -0.04 0.15 -0.75 4.34 3.71 1wm7A2 ALA 1 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.35 1wm7A2 THR 2 H 0.01 0.22 0.10 -0.55 8.28 8.06 1wm7A2 THR 2 HA 0.01 0.15 0.54 -0.75 4.39 4.34 1wm7A2 THR 2 HB 0.00 0.31 -0.19 -0.04 4.32 4.40 1wm7A2 THR 2 HG23 0.01 -0.05 -0.06 -0.04 1.22 1.07 1wm7A2 CYS 3 H 0.01 0.28 0.09 -0.55 8.50 8.33 1wm7A2 CYS 3 HA 0.01 0.12 0.89 -0.75 4.58 4.85 1wm7A2 CYS 3 HB2 0.01 0.01 0.17 -0.04 2.97 3.12 1wm7A2 CYS 3 HB3 0.01 0.04 0.04 -0.04 2.97 3.01 1wm7A2 GLU 4 H 0.01 0.15 -0.70 -0.55 8.60 7.52 1wm7A2 GLU 4 HA 0.01 0.24 0.85 -0.75 4.29 4.63 1wm7A2 GLU 4 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1wm7A2 GLU 4 HB3 0.01 -0.00 0.02 -0.04 1.99 1.97 1wm7A2 GLU 4 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 1wm7A2 GLU 4 HG3 0.01 0.05 -0.32 -0.04 2.34 2.04 1wm7A2 ASP 5 H 0.01 0.24 0.06 -0.55 8.40 8.17 1wm7A2 ASP 5 HA 0.01 0.21 0.82 -0.75 4.63 4.92 1wm7A2 ASP 5 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 1wm7A2 ASP 5 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 1wm7A2 CYS 6 H 0.02 -0.07 -0.18 -0.55 8.50 7.72 1wm7A2 CYS 6 HA 0.07 0.14 0.39 -0.75 4.58 4.42 1wm7A2 CYS 6 HB2 0.03 0.15 -0.10 -0.04 2.97 3.01 1wm7A2 CYS 6 HB3 0.05 0.08 0.07 -0.04 2.97 3.13 1wm7A2 PRO 7 HA 0.02 0.05 0.13 -0.51 4.44 4.14 1wm7A2 PRO 7 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1wm7A2 PRO 7 HB3 0.01 0.19 0.19 -0.04 2.02 2.37 1wm7A2 PRO 7 HG2 0.02 0.05 -0.21 -0.04 2.03 1.84 1wm7A2 PRO 7 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1wm7A2 PRO 7 HD2 0.02 0.21 -0.27 -0.04 3.68 3.60 1wm7A2 PRO 7 HD3 0.02 -0.31 -0.81 -0.04 3.65 2.51 1wm7A2 GLU 8 H 0.04 0.17 -0.72 -0.55 8.60 7.55 1wm7A2 GLU 8 HA 0.03 0.18 0.56 -0.75 4.29 4.31 1wm7A2 GLU 8 HB2 0.02 0.07 -0.06 -0.04 2.09 2.09 1wm7A2 GLU 8 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 1wm7A2 GLU 8 HG2 0.01 0.02 -0.12 -0.04 2.34 2.22 1wm7A2 GLU 8 HG3 0.02 0.01 -0.14 -0.04 2.34 2.19 1wm7A2 HIS 9 H 0.13 0.49 -0.31 -0.55 8.41 8.17 1wm7A2 HIS 9 HA 0.00 0.11 0.30 -0.75 4.63 4.29 1wm7A2 HIS 9 HB2 0.00 -0.00 0.15 -0.04 3.26 3.37 1wm7A2 HIS 9 HB3 0.00 0.12 0.23 -0.04 3.20 3.51 1wm7A2 HIS 9 HD2 0.00 -0.02 0.05 -0.04 6.97 6.95 1wm7A2 HIS 9 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1wm7A2 CYS 10 H 0.01 0.32 0.04 -0.55 8.50 8.32 1wm7A2 CYS 10 HA -0.07 0.07 0.74 -0.75 4.58 4.57 1wm7A2 CYS 10 HB2 -0.15 -0.08 0.08 -0.04 2.97 2.77 1wm7A2 CYS 10 HB3 -0.06 0.32 0.28 -0.04 2.97 3.47 1wm7A2 ALA 11 H 0.04 0.03 -1.04 -0.55 8.40 6.88 1wm7A2 ALA 11 HA 0.01 0.20 0.26 -0.75 4.34 4.06 1wm7A2 ALA 11 HB3 0.02 0.07 0.03 -0.04 1.41 1.49 1wm7A2 THR 12 H 0.06 0.29 -0.55 -0.55 8.28 7.53 1wm7A2 THR 12 HA 0.03 0.04 0.27 -0.75 4.39 3.98 1wm7A2 THR 12 HB 0.08 -0.04 0.13 -0.04 4.32 4.44 1wm7A2 THR 12 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.12 1wm7A2 GLN 13 H 0.02 0.07 -0.25 -0.55 8.47 7.76 1wm7A2 GLN 13 HA 0.01 0.19 0.81 -0.75 4.36 4.62 1wm7A2 GLN 13 HB2 -0.00 -0.04 0.05 -0.04 2.15 2.12 1wm7A2 GLN 13 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 1wm7A2 GLN 13 HG2 0.01 0.04 -0.08 -0.04 2.40 2.33 1wm7A2 GLN 13 HG3 0.03 -0.04 -0.14 -0.04 2.39 2.19 1wm7A2 GLN 13 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 1wm7A2 GLN 13 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1wm7A2 ASN 14 H -0.00 0.22 0.09 -0.55 8.53 8.29 1wm7A2 ASN 14 HA -0.00 0.23 0.99 -0.75 4.76 5.22 1wm7A2 ASN 14 HB2 -0.01 -0.05 -0.09 -0.04 2.88 2.69 1wm7A2 ASN 14 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 1wm7A2 ASN 14 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1wm7A2 ASN 14 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.65 1wm7A2 ALA 15 H -0.00 0.32 0.16 -0.55 8.40 8.33 1wm7A2 ALA 15 HA -0.00 0.08 1.05 -0.75 4.34 4.72 1wm7A2 ALA 15 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.26 1wm7A2 ARG 16 H -0.00 0.57 -0.12 -0.55 8.46 8.36 1wm7A2 ARG 16 HA 0.01 0.23 0.84 -0.75 4.34 4.66 1wm7A2 ARG 16 HB2 0.00 0.08 -0.03 -0.04 1.90 1.91 1wm7A2 ARG 16 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 1wm7A2 ARG 16 HG2 0.00 -0.04 0.08 -0.04 1.67 1.68 1wm7A2 ARG 16 HG3 0.01 0.05 0.16 -0.04 1.67 1.85 1wm7A2 ARG 16 HD2 0.01 0.05 0.10 -0.04 3.22 3.34 1wm7A2 ARG 16 HD3 0.01 0.01 0.07 -0.04 3.22 3.27 1wm7A2 ALA 17 H 0.01 0.22 0.15 -0.55 8.40 8.22 1wm7A2 ALA 17 HA -0.01 -0.19 0.45 -0.75 4.34 3.84 1wm7A2 ALA 17 HB3 0.00 0.11 0.04 -0.04 1.41 1.51 1wm7A2 LYS 18 H -0.01 0.28 -0.70 -0.55 8.42 7.44 1wm7A2 LYS 18 HA 0.00 0.12 0.49 -0.75 4.32 4.18 1wm7A2 LYS 18 HB2 -0.01 0.06 -0.42 -0.04 1.87 1.47 1wm7A2 LYS 18 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.74 1wm7A2 LYS 18 HG2 -0.00 -0.13 -0.75 -0.04 1.46 0.54 1wm7A2 LYS 18 HG3 -0.00 0.00 -0.15 -0.04 1.46 1.27 1wm7A2 LYS 18 HD2 0.00 -0.01 0.13 -0.04 1.69 1.77 1wm7A2 LYS 18 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 1wm7A2 LYS 18 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1wm7A2 LYS 18 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1wm7A2 CYS 19 H -0.00 0.29 -0.14 -0.55 8.50 8.10 1wm7A2 CYS 19 HA 0.00 -0.01 0.21 -0.75 4.58 4.02 1wm7A2 CYS 19 HB2 -0.00 0.04 0.21 -0.04 2.97 3.18 1wm7A2 CYS 19 HB3 0.00 0.10 0.10 -0.04 2.97 3.13 1wm7A2 ASP 20 H -0.00 0.25 -0.11 -0.55 8.40 7.99 1wm7A2 ASP 20 HA -0.01 0.14 0.38 -0.75 4.63 4.39 1wm7A2 ASP 20 HB2 -0.02 -0.10 -0.00 -0.04 2.71 2.56 1wm7A2 ASP 20 HB3 -0.01 -0.13 -0.30 -0.04 2.70 2.22 1wm7A2 ASN 21 H -0.00 0.14 0.15 -0.55 8.53 8.27 1wm7A2 ASN 21 HA -0.00 0.10 0.25 -0.75 4.76 4.36 1wm7A2 ASN 21 HB2 -0.00 0.06 0.10 -0.04 2.88 3.00 1wm7A2 ASN 21 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 1wm7A2 ASN 21 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.02 1wm7A2 ASN 21 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 1wm7A2 ASP 22 H 0.00 -0.25 -0.46 -0.55 8.40 7.14 1wm7A2 ASP 22 HA 0.00 0.24 0.75 -0.75 4.63 4.87 1wm7A2 ASP 22 HB2 0.00 0.08 -0.18 -0.04 2.71 2.58 1wm7A2 ASP 22 HB3 0.01 -0.08 -0.09 -0.04 2.70 2.49 1wm7A2 LYS 23 H 0.00 -0.21 -0.27 -0.55 8.42 7.39 1wm7A2 LYS 23 HA 0.02 0.32 0.95 -0.75 4.32 4.86 1wm7A2 LYS 23 HB2 -0.00 -0.09 -0.18 -0.04 1.87 1.56 1wm7A2 LYS 23 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1wm7A2 LYS 23 HG2 0.02 0.07 -0.07 -0.04 1.46 1.43 1wm7A2 LYS 23 HG3 0.02 0.07 -0.27 -0.04 1.46 1.24 1wm7A2 LYS 23 HD2 0.01 0.08 -0.18 -0.04 1.69 1.56 1wm7A2 LYS 23 HD3 0.00 -0.28 -0.13 -0.04 1.68 1.24 1wm7A2 LYS 23 HE2 0.01 0.07 -0.08 -0.04 2.99 2.95 1wm7A2 LYS 23 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 1wm7A2 CYS 24 H 0.03 0.36 0.05 -0.55 8.50 8.40 1wm7A2 CYS 24 HA 0.00 -0.23 0.52 -0.75 4.58 4.12 1wm7A2 CYS 24 HB2 0.03 0.02 0.13 -0.04 2.97 3.11 1wm7A2 CYS 24 HB3 0.01 0.10 -0.16 -0.04 2.97 2.88 1wm7A2 VAL 25 H -0.02 0.23 -0.05 -0.55 8.24 7.85 1wm7A2 VAL 25 HA -0.10 0.23 1.07 -0.75 4.13 4.57 1wm7A2 VAL 25 HB -0.05 -0.08 0.01 -0.04 2.12 1.96 1wm7A2 VAL 25 HG13 -0.03 -0.08 0.19 -0.04 0.97 1.01 1wm7A2 VAL 25 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 1wm7A2 CYS 26 H -0.03 0.17 0.22 -0.55 8.50 8.32 1wm7A2 CYS 26 HA -0.03 0.29 1.08 -0.75 4.58 5.16 1wm7A2 CYS 26 HB2 -0.02 -0.03 -0.01 -0.04 2.97 2.86 1wm7A2 CYS 26 HB3 -0.02 0.10 -0.07 -0.04 2.97 2.95 1wm7A2 GLU 27 H -0.01 0.44 -0.15 -0.55 8.60 8.34 1wm7A2 GLU 27 HA -0.01 0.12 0.30 -0.75 4.29 3.95 1wm7A2 GLU 27 HB2 -0.00 0.15 0.02 -0.04 2.09 2.21 1wm7A2 GLU 27 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 1wm7A2 GLU 27 HG2 -0.00 -0.19 -0.25 -0.04 2.34 1.85 1wm7A2 GLU 27 HG3 -0.00 0.30 -0.22 -0.04 2.34 2.38 1wm7A2 PRO 28 HA -0.00 0.10 0.34 -0.51 4.44 4.37 1wm7A2 PRO 28 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1wm7A2 PRO 28 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 1wm7A2 PRO 28 HG2 -0.00 0.09 -0.06 -0.04 2.03 2.02 1wm7A2 PRO 28 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1wm7A2 PRO 28 HD2 -0.00 0.12 0.13 -0.04 3.68 3.89 1wm7A2 PRO 28 HD3 -0.00 0.10 0.14 -0.04 3.65 3.85 1wm7A2 LYS 29 H -0.00 0.18 0.06 -0.55 8.42 8.11 1wm7A2 LYS 29 HA 0.00 0.15 0.03 -0.75 4.32 3.75 1wm7A2 LYS 29 HB2 0.00 0.10 -0.02 -0.04 1.87 1.91 1wm7A2 LYS 29 HB3 0.00 0.07 0.06 -0.04 1.79 1.88 1wm7A2 LYS 29 HG2 0.00 -0.10 0.10 -0.04 1.46 1.42 1wm7A2 LYS 29 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 1wm7A2 LYS 29 HD2 0.00 0.15 0.08 -0.04 1.69 1.88 1wm7A2 LYS 29 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 1wm7A2 LYS 29 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 1wm7A2 LYS 29 HE3 0.00 0.08 -0.01 -0.04 2.99 3.02