============================================================================= 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 -3.223 4.320 4.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm7A1 ALA 1 HA -0.00 -0.06 0.21 -0.75 4.34 3.74 1wm7A1 ALA 1 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1wm7A1 THR 2 H -0.00 0.15 0.10 -0.55 8.28 7.99 1wm7A1 THR 2 HA 0.00 -0.03 0.35 -0.75 4.39 3.96 1wm7A1 THR 2 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 1wm7A1 THR 2 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 1wm7A1 CYS 3 H -0.00 0.21 -0.26 -0.55 8.50 7.90 1wm7A1 CYS 3 HA -0.00 0.18 0.62 -0.75 4.58 4.62 1wm7A1 CYS 3 HB2 -0.00 -0.11 0.10 -0.04 2.97 2.92 1wm7A1 CYS 3 HB3 -0.01 0.11 -0.08 -0.04 2.97 2.96 1wm7A1 GLU 4 H 0.00 -0.02 -0.61 -0.55 8.60 7.42 1wm7A1 GLU 4 HA 0.01 0.12 0.53 -0.75 4.29 4.19 1wm7A1 GLU 4 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1wm7A1 GLU 4 HB3 0.00 -0.02 0.01 -0.04 1.99 1.95 1wm7A1 GLU 4 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1wm7A1 GLU 4 HG3 0.01 0.03 -0.07 -0.04 2.34 2.26 1wm7A1 ASP 5 H 0.01 0.56 -0.24 -0.55 8.40 8.18 1wm7A1 ASP 5 HA 0.02 0.18 0.84 -0.75 4.63 4.92 1wm7A1 ASP 5 HB2 0.01 -0.02 0.07 -0.04 2.71 2.72 1wm7A1 ASP 5 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 1wm7A1 CYS 6 H 0.01 0.32 -0.54 -0.55 8.50 7.74 1wm7A1 CYS 6 HA 0.03 0.15 0.67 -0.75 4.58 4.68 1wm7A1 CYS 6 HB2 0.01 0.27 -0.09 -0.04 2.97 3.12 1wm7A1 CYS 6 HB3 -0.00 -0.13 -0.00 -0.04 2.97 2.79 1wm7A1 PRO 7 HA 0.02 0.04 0.04 -0.51 4.44 4.03 1wm7A1 PRO 7 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1wm7A1 PRO 7 HB3 0.01 0.21 0.17 -0.04 2.02 2.37 1wm7A1 PRO 7 HG2 0.02 0.02 -0.14 -0.04 2.03 1.89 1wm7A1 PRO 7 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 1wm7A1 PRO 7 HD2 0.02 0.14 -0.06 -0.04 3.68 3.74 1wm7A1 PRO 7 HD3 0.02 -0.06 -0.62 -0.04 3.65 2.95 1wm7A1 GLU 8 H 0.04 0.17 -0.69 -0.55 8.60 7.58 1wm7A1 GLU 8 HA 0.02 0.20 0.69 -0.75 4.29 4.44 1wm7A1 GLU 8 HB2 0.03 0.05 -0.11 -0.04 2.09 2.02 1wm7A1 GLU 8 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 1wm7A1 GLU 8 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 1wm7A1 GLU 8 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.15 1wm7A1 HIS 9 H 0.12 0.55 -0.29 -0.55 8.41 8.24 1wm7A1 HIS 9 HA 0.00 0.14 0.20 -0.75 4.63 4.22 1wm7A1 HIS 9 HB2 0.00 0.03 0.05 -0.04 3.26 3.30 1wm7A1 HIS 9 HB3 0.00 0.12 0.08 -0.04 3.20 3.36 1wm7A1 HIS 9 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 1wm7A1 HIS 9 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1wm7A1 CYS 10 H 0.09 0.22 -0.46 -0.55 8.50 7.80 1wm7A1 CYS 10 HA 0.12 0.22 0.93 -0.75 4.58 5.10 1wm7A1 CYS 10 HB2 0.05 0.06 -0.16 -0.04 2.97 2.88 1wm7A1 CYS 10 HB3 0.04 0.06 -0.03 -0.04 2.97 2.99 1wm7A1 ALA 11 H 0.03 0.21 -0.74 -0.55 8.40 7.35 1wm7A1 ALA 11 HA 0.01 0.20 0.48 -0.75 4.34 4.27 1wm7A1 ALA 11 HB3 -0.00 0.05 0.08 -0.04 1.41 1.49 1wm7A1 THR 12 H -0.03 0.13 -0.66 -0.55 8.28 7.16 1wm7A1 THR 12 HA -0.06 0.04 0.30 -0.75 4.39 3.92 1wm7A1 THR 12 HB -0.05 0.03 0.03 -0.04 4.32 4.28 1wm7A1 THR 12 HG23 -0.09 -0.02 -0.04 -0.04 1.22 1.03 1wm7A1 GLN 13 H 0.01 0.17 -0.59 -0.55 8.47 7.51 1wm7A1 GLN 13 HA -0.00 0.22 0.98 -0.75 4.36 4.81 1wm7A1 GLN 13 HB2 0.02 -0.08 0.16 -0.04 2.15 2.20 1wm7A1 GLN 13 HB3 0.01 -0.01 0.00 -0.04 2.02 1.98 1wm7A1 GLN 13 HG2 0.01 -0.07 -0.33 -0.04 2.40 1.97 1wm7A1 GLN 13 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.31 1wm7A1 GLN 13 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.82 1wm7A1 GLN 13 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1wm7A1 ASN 14 H 0.01 0.17 0.21 -0.55 8.53 8.38 1wm7A1 ASN 14 HA 0.00 0.21 0.92 -0.75 4.76 5.14 1wm7A1 ASN 14 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 1wm7A1 ASN 14 HB3 0.01 -0.04 0.03 -0.04 2.79 2.74 1wm7A1 ASN 14 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 1wm7A1 ASN 14 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1wm7A1 ALA 15 H 0.01 0.36 0.16 -0.55 8.40 8.38 1wm7A1 ALA 15 HA 0.01 0.15 0.54 -0.75 4.34 4.28 1wm7A1 ALA 15 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 1wm7A1 ARG 16 H 0.01 0.16 0.19 -0.55 8.46 8.26 1wm7A1 ARG 16 HA 0.01 0.16 0.54 -0.75 4.34 4.30 1wm7A1 ARG 16 HB2 0.01 0.08 -0.00 -0.04 1.90 1.95 1wm7A1 ARG 16 HB3 0.01 0.05 -0.08 -0.04 1.80 1.73 1wm7A1 ARG 16 HG2 0.01 -0.13 0.20 -0.04 1.67 1.71 1wm7A1 ARG 16 HG3 0.01 0.10 0.21 -0.04 1.67 1.95 1wm7A1 ARG 16 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 1wm7A1 ARG 16 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 1wm7A1 ALA 17 H 0.02 0.26 0.24 -0.55 8.40 8.37 1wm7A1 ALA 17 HA 0.02 0.26 0.84 -0.75 4.34 4.70 1wm7A1 ALA 17 HB3 0.03 -0.08 -0.29 -0.04 1.41 1.03 1wm7A1 LYS 18 H 0.01 0.89 0.30 -0.55 8.42 9.06 1wm7A1 LYS 18 HA 0.00 0.04 0.46 -0.75 4.32 4.06 1wm7A1 LYS 18 HB2 0.00 0.04 -0.14 -0.04 1.87 1.73 1wm7A1 LYS 18 HB3 0.00 0.00 -0.01 -0.04 1.79 1.75 1wm7A1 LYS 18 HG2 0.01 0.20 -0.45 -0.04 1.46 1.18 1wm7A1 LYS 18 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1wm7A1 LYS 18 HD2 0.00 -0.05 0.09 -0.04 1.69 1.68 1wm7A1 LYS 18 HD3 0.00 0.00 0.04 -0.04 1.68 1.69 1wm7A1 LYS 18 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1wm7A1 LYS 18 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1wm7A1 CYS 19 H -0.01 0.12 -0.18 -0.55 8.50 7.88 1wm7A1 CYS 19 HA -0.01 -0.01 0.21 -0.75 4.58 4.02 1wm7A1 CYS 19 HB2 -0.00 0.01 0.15 -0.04 2.97 3.09 1wm7A1 CYS 19 HB3 -0.00 0.08 0.10 -0.04 2.97 3.10 1wm7A1 ASP 20 H -0.02 0.03 -0.16 -0.55 8.40 7.71 1wm7A1 ASP 20 HA -0.01 0.14 0.24 -0.75 4.63 4.25 1wm7A1 ASP 20 HB2 -0.01 -0.05 0.19 -0.04 2.71 2.80 1wm7A1 ASP 20 HB3 -0.02 0.45 0.33 -0.04 2.70 3.41 1wm7A1 ASN 21 H -0.01 0.14 0.17 -0.55 8.53 8.29 1wm7A1 ASN 21 HA -0.01 0.12 0.32 -0.75 4.76 4.44 1wm7A1 ASN 21 HB2 -0.01 0.04 0.12 -0.04 2.88 3.00 1wm7A1 ASN 21 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.88 1wm7A1 ASN 21 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 1wm7A1 ASN 21 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 1wm7A1 ASP 22 H -0.02 -0.14 -0.19 -0.55 8.40 7.50 1wm7A1 ASP 22 HA -0.01 0.17 -0.13 -0.75 4.63 3.90 1wm7A1 ASP 22 HB2 -0.01 0.19 0.04 -0.04 2.71 2.89 1wm7A1 ASP 22 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 1wm7A1 LYS 23 H -0.02 0.02 -0.08 -0.55 8.42 7.77 1wm7A1 LYS 23 HA -0.04 0.17 0.56 -0.75 4.32 4.26 1wm7A1 LYS 23 HB2 -0.06 0.05 0.04 -0.04 1.87 1.85 1wm7A1 LYS 23 HB3 -0.04 0.16 -0.06 -0.04 1.79 1.81 1wm7A1 LYS 23 HG2 -0.04 0.07 -0.03 -0.04 1.46 1.42 1wm7A1 LYS 23 HG3 -0.03 0.02 -0.16 -0.04 1.46 1.25 1wm7A1 LYS 23 HD2 -0.04 -0.08 0.16 -0.04 1.69 1.70 1wm7A1 LYS 23 HD3 -0.05 0.09 -0.03 -0.04 1.68 1.66 1wm7A1 LYS 23 HE2 -0.02 0.07 -0.00 -0.04 2.99 3.00 1wm7A1 LYS 23 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1wm7A1 CYS 24 H -0.07 0.20 0.08 -0.55 8.50 8.16 1wm7A1 CYS 24 HA -0.03 -0.25 0.08 -0.75 4.58 3.63 1wm7A1 CYS 24 HB2 -0.02 0.13 -0.10 -0.04 2.97 2.94 1wm7A1 CYS 24 HB3 -0.01 -0.08 -0.29 -0.04 2.97 2.55 1wm7A1 VAL 25 H -0.01 0.44 -0.13 -0.55 8.24 8.00 1wm7A1 VAL 25 HA 0.01 0.15 0.74 -0.75 4.13 4.27 1wm7A1 VAL 25 HB -0.02 0.09 -0.26 -0.04 2.12 1.89 1wm7A1 VAL 25 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 1wm7A1 VAL 25 HG23 0.01 -0.06 0.15 -0.04 0.95 1.00 1wm7A1 CYS 26 H 0.01 0.06 0.18 -0.55 8.50 8.19 1wm7A1 CYS 26 HA 0.02 0.30 0.00 -0.75 4.58 4.14 1wm7A1 CYS 26 HB2 0.01 -0.02 0.08 -0.04 2.97 2.99 1wm7A1 CYS 26 HB3 0.01 0.07 0.04 -0.04 2.97 3.05 1wm7A1 GLU 27 H 0.01 0.16 0.14 -0.55 8.60 8.37 1wm7A1 GLU 27 HA 0.01 0.13 0.49 -0.75 4.29 4.17 1wm7A1 GLU 27 HB2 0.01 -0.12 -0.13 -0.04 2.09 1.81 1wm7A1 GLU 27 HB3 0.01 0.11 0.06 -0.04 1.99 2.13 1wm7A1 GLU 27 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 1wm7A1 GLU 27 HG3 0.01 -0.07 -0.46 -0.04 2.34 1.78 1wm7A1 PRO 28 HA 0.00 0.11 0.49 -0.51 4.44 4.53 1wm7A1 PRO 28 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1wm7A1 PRO 28 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 1wm7A1 PRO 28 HG2 0.00 0.10 -0.07 -0.04 2.03 2.02 1wm7A1 PRO 28 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1wm7A1 PRO 28 HD2 0.00 0.12 0.15 -0.04 3.68 3.92 1wm7A1 PRO 28 HD3 0.00 0.11 0.16 -0.04 3.65 3.87 1wm7A1 LYS 29 H 0.00 0.13 0.09 -0.55 8.42 8.09 1wm7A1 LYS 29 HA 0.00 0.17 0.23 -0.75 4.32 3.97 1wm7A1 LYS 29 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 1wm7A1 LYS 29 HB3 0.00 0.16 0.15 -0.04 1.79 2.06 1wm7A1 LYS 29 HG2 0.00 -0.07 0.13 -0.04 1.46 1.48 1wm7A1 LYS 29 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 1wm7A1 LYS 29 HD2 0.00 0.15 0.10 -0.04 1.69 1.90 1wm7A1 LYS 29 HD3 0.00 -0.05 0.05 -0.04 1.68 1.64 1wm7A1 LYS 29 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 1wm7A1 LYS 29 HE3 0.00 0.06 0.02 -0.04 2.99 3.03