============================================================================= 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 -3.682 3.766 4.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm7A7 ALA 1 HA 0.01 -0.05 0.16 -0.75 4.34 3.70 1wm7A7 ALA 1 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1wm7A7 THR 2 H 0.00 0.13 0.09 -0.55 8.28 7.96 1wm7A7 THR 2 HA 0.00 0.00 0.34 -0.75 4.39 3.98 1wm7A7 THR 2 HB 0.00 0.03 0.09 -0.04 4.32 4.41 1wm7A7 THR 2 HG23 0.00 0.02 -0.13 -0.04 1.22 1.07 1wm7A7 CYS 3 H 0.01 0.12 -0.33 -0.55 8.50 7.75 1wm7A7 CYS 3 HA 0.02 0.19 0.52 -0.75 4.58 4.55 1wm7A7 CYS 3 HB2 0.01 -0.10 0.15 -0.04 2.97 3.00 1wm7A7 CYS 3 HB3 0.01 0.19 -0.03 -0.04 2.97 3.11 1wm7A7 GLU 4 H 0.01 0.08 -0.89 -0.55 8.60 7.26 1wm7A7 GLU 4 HA 0.01 0.18 0.74 -0.75 4.29 4.46 1wm7A7 GLU 4 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 1wm7A7 GLU 4 HB3 0.00 -0.03 0.02 -0.04 1.99 1.95 1wm7A7 GLU 4 HG2 0.00 -0.09 -0.03 -0.04 2.34 2.18 1wm7A7 GLU 4 HG3 0.00 0.09 -0.32 -0.04 2.34 2.07 1wm7A7 ASP 5 H 0.01 0.50 0.02 -0.55 8.40 8.38 1wm7A7 ASP 5 HA 0.00 0.19 0.89 -0.75 4.63 4.96 1wm7A7 ASP 5 HB2 0.00 0.10 0.13 -0.04 2.71 2.91 1wm7A7 ASP 5 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.79 1wm7A7 CYS 6 H 0.02 0.08 -0.41 -0.55 8.50 7.64 1wm7A7 CYS 6 HA 0.08 0.17 0.74 -0.75 4.58 4.82 1wm7A7 CYS 6 HB2 0.03 0.23 -0.10 -0.04 2.97 3.09 1wm7A7 CYS 6 HB3 0.06 -0.07 -0.02 -0.04 2.97 2.90 1wm7A7 PRO 7 HA 0.03 0.02 0.04 -0.51 4.44 4.01 1wm7A7 PRO 7 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1wm7A7 PRO 7 HB3 0.01 0.24 0.16 -0.04 2.02 2.39 1wm7A7 PRO 7 HG2 0.02 0.03 -0.15 -0.04 2.03 1.88 1wm7A7 PRO 7 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1wm7A7 PRO 7 HD2 0.02 0.18 -0.15 -0.04 3.68 3.69 1wm7A7 PRO 7 HD3 0.02 -0.23 -0.79 -0.04 3.65 2.62 1wm7A7 GLU 8 H 0.04 0.18 -0.67 -0.55 8.60 7.61 1wm7A7 GLU 8 HA 0.03 0.23 0.69 -0.75 4.29 4.48 1wm7A7 GLU 8 HB2 0.02 0.04 -0.10 -0.04 2.09 2.01 1wm7A7 GLU 8 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1wm7A7 GLU 8 HG2 0.01 0.05 -0.08 -0.04 2.34 2.27 1wm7A7 GLU 8 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.16 1wm7A7 HIS 9 H 0.12 0.50 -0.46 -0.55 8.41 8.03 1wm7A7 HIS 9 HA 0.00 0.13 0.20 -0.75 4.63 4.20 1wm7A7 HIS 9 HB2 0.00 0.02 0.07 -0.04 3.26 3.32 1wm7A7 HIS 9 HB3 0.00 0.14 0.07 -0.04 3.20 3.36 1wm7A7 HIS 9 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 1wm7A7 HIS 9 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 1wm7A7 CYS 10 H 0.04 0.24 -0.45 -0.55 8.50 7.78 1wm7A7 CYS 10 HA -0.05 0.18 0.84 -0.75 4.58 4.80 1wm7A7 CYS 10 HB2 -0.06 -0.00 0.03 -0.04 2.97 2.89 1wm7A7 CYS 10 HB3 -0.01 0.50 0.06 -0.04 2.97 3.47 1wm7A7 ALA 11 H 0.05 0.28 -0.86 -0.55 8.40 7.32 1wm7A7 ALA 11 HA 0.01 0.08 0.23 -0.75 4.34 3.91 1wm7A7 ALA 11 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 1wm7A7 THR 12 H 0.05 0.18 -0.63 -0.55 8.28 7.33 1wm7A7 THR 12 HA 0.03 0.06 0.31 -0.75 4.39 4.03 1wm7A7 THR 12 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 1wm7A7 THR 12 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 1wm7A7 GLN 13 H 0.00 0.06 -0.37 -0.55 8.47 7.62 1wm7A7 GLN 13 HA 0.00 0.19 0.85 -0.75 4.36 4.65 1wm7A7 GLN 13 HB2 -0.02 -0.11 0.16 -0.04 2.15 2.14 1wm7A7 GLN 13 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1wm7A7 GLN 13 HG2 -0.00 -0.05 -0.32 -0.04 2.40 1.98 1wm7A7 GLN 13 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 1wm7A7 GLN 13 HE21 0.01 -0.02 -0.13 -0.04 6.97 6.79 1wm7A7 GLN 13 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 1wm7A7 ASN 14 H -0.01 0.17 0.17 -0.55 8.53 8.31 1wm7A7 ASN 14 HA -0.00 0.21 0.95 -0.75 4.76 5.17 1wm7A7 ASN 14 HB2 -0.01 -0.08 0.25 -0.04 2.88 2.99 1wm7A7 ASN 14 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 1wm7A7 ASN 14 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 1wm7A7 ASN 14 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 1wm7A7 ALA 15 H -0.00 0.14 0.02 -0.55 8.40 8.01 1wm7A7 ALA 15 HA 0.00 0.19 0.87 -0.75 4.34 4.65 1wm7A7 ALA 15 HB3 0.00 0.11 -0.22 -0.04 1.41 1.26 1wm7A7 ARG 16 H 0.00 0.26 0.16 -0.55 8.46 8.33 1wm7A7 ARG 16 HA 0.01 0.18 0.62 -0.75 4.34 4.40 1wm7A7 ARG 16 HB2 0.01 0.16 -0.19 -0.04 1.90 1.84 1wm7A7 ARG 16 HB3 0.00 0.02 -0.32 -0.04 1.80 1.46 1wm7A7 ARG 16 HG2 0.01 -0.13 0.16 -0.04 1.67 1.67 1wm7A7 ARG 16 HG3 0.01 0.21 0.20 -0.04 1.67 2.05 1wm7A7 ARG 16 HD2 0.01 0.08 -0.02 -0.04 3.22 3.24 1wm7A7 ARG 16 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1wm7A7 ALA 17 H 0.01 0.25 0.23 -0.55 8.40 8.35 1wm7A7 ALA 17 HA -0.00 0.18 0.48 -0.75 4.34 4.24 1wm7A7 ALA 17 HB3 0.01 -0.05 -0.30 -0.04 1.41 1.03 1wm7A7 LYS 18 H -0.00 0.68 0.24 -0.55 8.42 8.78 1wm7A7 LYS 18 HA 0.01 0.05 0.50 -0.75 4.32 4.13 1wm7A7 LYS 18 HB2 -0.00 0.01 -0.15 -0.04 1.87 1.69 1wm7A7 LYS 18 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 1wm7A7 LYS 18 HG2 0.00 0.04 -0.48 -0.04 1.46 0.98 1wm7A7 LYS 18 HG3 0.00 -0.04 -0.08 -0.04 1.46 1.30 1wm7A7 LYS 18 HD2 0.00 -0.03 0.13 -0.04 1.69 1.76 1wm7A7 LYS 18 HD3 0.00 -0.02 0.04 -0.04 1.68 1.67 1wm7A7 LYS 18 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1wm7A7 LYS 18 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1wm7A7 CYS 19 H -0.00 0.10 -0.09 -0.55 8.50 7.96 1wm7A7 CYS 19 HA 0.01 0.03 0.20 -0.75 4.58 4.07 1wm7A7 CYS 19 HB2 0.01 0.03 0.18 -0.04 2.97 3.14 1wm7A7 CYS 19 HB3 0.00 0.06 0.09 -0.04 2.97 3.08 1wm7A7 ASP 20 H 0.00 0.09 -0.22 -0.55 8.40 7.73 1wm7A7 ASP 20 HA -0.00 0.16 0.20 -0.75 4.63 4.24 1wm7A7 ASP 20 HB2 -0.01 -0.08 0.26 -0.04 2.71 2.84 1wm7A7 ASP 20 HB3 -0.00 0.67 0.33 -0.04 2.70 3.66 1wm7A7 ASN 21 H -0.00 0.13 0.18 -0.55 8.53 8.29 1wm7A7 ASN 21 HA 0.00 0.10 0.29 -0.75 4.76 4.40 1wm7A7 ASN 21 HB2 0.00 0.05 0.09 -0.04 2.88 2.99 1wm7A7 ASN 21 HB3 0.00 0.01 0.16 -0.04 2.79 2.91 1wm7A7 ASN 21 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1wm7A7 ASN 21 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1wm7A7 ASP 22 H 0.00 -0.35 -0.27 -0.55 8.40 7.23 1wm7A7 ASP 22 HA 0.01 0.25 0.13 -0.75 4.63 4.26 1wm7A7 ASP 22 HB2 0.01 0.10 -0.03 -0.04 2.71 2.74 1wm7A7 ASP 22 HB3 0.01 -0.09 -0.10 -0.04 2.70 2.48 1wm7A7 LYS 23 H 0.01 -0.20 0.03 -0.55 8.42 7.70 1wm7A7 LYS 23 HA 0.03 0.28 0.90 -0.75 4.32 4.78 1wm7A7 LYS 23 HB2 0.03 0.06 0.00 -0.04 1.87 1.92 1wm7A7 LYS 23 HB3 0.02 0.09 -0.09 -0.04 1.79 1.77 1wm7A7 LYS 23 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 1wm7A7 LYS 23 HG3 0.01 0.03 -0.00 -0.04 1.46 1.45 1wm7A7 LYS 23 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1wm7A7 LYS 23 HD3 -0.00 0.07 -0.05 -0.04 1.68 1.66 1wm7A7 LYS 23 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1wm7A7 LYS 23 HE3 -0.00 0.06 -0.00 -0.04 2.99 3.00 1wm7A7 CYS 24 H 0.05 0.22 0.12 -0.55 8.50 8.33 1wm7A7 CYS 24 HA 0.00 -0.30 0.04 -0.75 4.58 3.58 1wm7A7 CYS 24 HB2 0.04 0.07 0.04 -0.04 2.97 3.08 1wm7A7 CYS 24 HB3 0.02 -0.00 -0.30 -0.04 2.97 2.65 1wm7A7 VAL 25 H -0.01 0.55 0.18 -0.55 8.24 8.41 1wm7A7 VAL 25 HA -0.06 0.15 0.80 -0.75 4.13 4.26 1wm7A7 VAL 25 HB -0.07 0.07 -0.24 -0.04 2.12 1.84 1wm7A7 VAL 25 HG13 -0.03 -0.00 0.07 -0.04 0.97 0.97 1wm7A7 VAL 25 HG23 -0.07 -0.07 0.16 -0.04 0.95 0.93 1wm7A7 CYS 26 H -0.03 0.04 0.19 -0.55 8.50 8.15 1wm7A7 CYS 26 HA -0.01 0.32 0.12 -0.75 4.58 4.25 1wm7A7 CYS 26 HB2 -0.01 -0.00 0.04 -0.04 2.97 2.95 1wm7A7 CYS 26 HB3 -0.01 0.01 0.13 -0.04 2.97 3.06 1wm7A7 GLU 27 H -0.00 0.26 -0.03 -0.55 8.60 8.28 1wm7A7 GLU 27 HA -0.00 0.13 0.44 -0.75 4.29 4.11 1wm7A7 GLU 27 HB2 0.00 -0.13 -0.15 -0.04 2.09 1.77 1wm7A7 GLU 27 HB3 0.00 0.12 0.06 -0.04 1.99 2.13 1wm7A7 GLU 27 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1wm7A7 GLU 27 HG3 0.00 -0.06 -0.43 -0.04 2.34 1.81 1wm7A7 PRO 28 HA -0.00 0.08 0.52 -0.51 4.44 4.53 1wm7A7 PRO 28 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 1wm7A7 PRO 28 HB3 -0.00 0.03 0.05 -0.04 2.02 2.05 1wm7A7 PRO 28 HG2 0.00 0.08 -0.05 -0.04 2.03 2.02 1wm7A7 PRO 28 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1wm7A7 PRO 28 HD2 0.00 0.13 0.15 -0.04 3.68 3.92 1wm7A7 PRO 28 HD3 -0.00 0.11 0.13 -0.04 3.65 3.85 1wm7A7 LYS 29 H 0.00 0.13 0.02 -0.55 8.42 8.02 1wm7A7 LYS 29 HA 0.00 0.17 0.15 -0.75 4.32 3.89 1wm7A7 LYS 29 HB2 0.00 0.07 0.07 -0.04 1.87 1.98 1wm7A7 LYS 29 HB3 0.00 0.06 0.11 -0.04 1.79 1.93 1wm7A7 LYS 29 HG2 0.00 -0.09 0.09 -0.04 1.46 1.43 1wm7A7 LYS 29 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1wm7A7 LYS 29 HD2 0.00 0.10 0.07 -0.04 1.69 1.82 1wm7A7 LYS 29 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1wm7A7 LYS 29 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1wm7A7 LYS 29 HE3 0.00 0.06 0.06 -0.04 2.99 3.06