============================================================================= 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 -3.322 3.838 4.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm7A4 ALA 1 HA -0.00 -0.05 0.15 -0.75 4.34 3.68 1wm7A4 ALA 1 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 1wm7A4 THR 2 H -0.00 0.07 0.11 -0.55 8.28 7.91 1wm7A4 THR 2 HA -0.00 0.34 0.98 -0.75 4.39 4.95 1wm7A4 THR 2 HB -0.00 -0.07 0.16 -0.04 4.32 4.36 1wm7A4 THR 2 HG23 -0.00 0.04 -0.16 -0.04 1.22 1.06 1wm7A4 CYS 3 H -0.00 0.25 0.11 -0.55 8.50 8.31 1wm7A4 CYS 3 HA -0.00 0.12 0.73 -0.75 4.58 4.67 1wm7A4 CYS 3 HB2 -0.00 0.00 0.18 -0.04 2.97 3.11 1wm7A4 CYS 3 HB3 -0.01 -0.02 0.03 -0.04 2.97 2.93 1wm7A4 GLU 4 H 0.00 0.02 -0.93 -0.55 8.60 7.15 1wm7A4 GLU 4 HA 0.01 0.15 0.62 -0.75 4.29 4.31 1wm7A4 GLU 4 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 1wm7A4 GLU 4 HB3 0.00 -0.06 -0.02 -0.04 1.99 1.87 1wm7A4 GLU 4 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1wm7A4 GLU 4 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 1wm7A4 ASP 5 H 0.00 0.24 0.04 -0.55 8.40 8.14 1wm7A4 ASP 5 HA 0.01 0.13 0.14 -0.75 4.63 4.16 1wm7A4 ASP 5 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 1wm7A4 ASP 5 HB3 -0.01 0.01 0.05 -0.04 2.70 2.70 1wm7A4 CYS 6 H 0.06 0.06 -0.02 -0.55 8.50 8.05 1wm7A4 CYS 6 HA 0.00 0.10 0.26 -0.75 4.58 4.19 1wm7A4 CYS 6 HB2 0.00 -0.16 -0.13 -0.04 2.97 2.64 1wm7A4 CYS 6 HB3 0.00 0.10 -0.25 -0.04 2.97 2.79 1wm7A4 PRO 7 HA 0.03 0.16 0.09 -0.51 4.44 4.20 1wm7A4 PRO 7 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 1wm7A4 PRO 7 HB3 0.01 0.13 0.12 -0.04 2.02 2.24 1wm7A4 PRO 7 HG2 0.02 0.01 -0.13 -0.04 2.03 1.89 1wm7A4 PRO 7 HG3 0.01 0.11 -0.01 -0.04 2.03 2.10 1wm7A4 PRO 7 HD2 0.02 0.13 -0.13 -0.04 3.68 3.67 1wm7A4 PRO 7 HD3 0.02 0.09 -0.93 -0.04 3.65 2.79 1wm7A4 GLU 8 H 0.05 0.17 -0.29 -0.55 8.60 7.99 1wm7A4 GLU 8 HA 0.01 0.22 0.77 -0.75 4.29 4.55 1wm7A4 GLU 8 HB2 0.03 0.03 -0.06 -0.04 2.09 2.05 1wm7A4 GLU 8 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1wm7A4 GLU 8 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 1wm7A4 GLU 8 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 1wm7A4 HIS 9 H 0.12 0.27 -0.56 -0.55 8.41 7.69 1wm7A4 HIS 9 HA 0.00 0.11 0.10 -0.75 4.63 4.09 1wm7A4 HIS 9 HB2 0.00 -0.09 0.07 -0.04 3.26 3.21 1wm7A4 HIS 9 HB3 0.00 0.22 0.11 -0.04 3.20 3.49 1wm7A4 HIS 9 HD2 0.00 0.00 0.03 -0.04 6.97 6.95 1wm7A4 HIS 9 HE1 0.00 -0.01 0.03 -0.04 7.75 7.72 1wm7A4 CYS 10 H 0.05 0.16 -0.70 -0.55 8.50 7.46 1wm7A4 CYS 10 HA 0.03 0.25 1.06 -0.75 4.58 5.17 1wm7A4 CYS 10 HB2 0.08 0.05 -0.18 -0.04 2.97 2.88 1wm7A4 CYS 10 HB3 0.04 0.31 -0.03 -0.04 2.97 3.24 1wm7A4 ALA 11 H -0.00 0.23 -0.33 -0.55 8.40 7.74 1wm7A4 ALA 11 HA -0.01 0.07 0.50 -0.75 4.34 4.14 1wm7A4 ALA 11 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1wm7A4 THR 12 H -0.08 0.15 -0.46 -0.55 8.28 7.34 1wm7A4 THR 12 HA -0.08 0.02 0.30 -0.75 4.39 3.87 1wm7A4 THR 12 HB -0.13 -0.03 -0.15 -0.04 4.32 3.97 1wm7A4 THR 12 HG23 -0.15 -0.01 -0.08 -0.04 1.22 0.94 1wm7A4 GLN 13 H -0.03 0.25 -0.64 -0.55 8.47 7.50 1wm7A4 GLN 13 HA -0.02 0.16 0.87 -0.75 4.36 4.62 1wm7A4 GLN 13 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.16 1wm7A4 GLN 13 HB3 -0.01 -0.03 -0.04 -0.04 2.02 1.90 1wm7A4 GLN 13 HG2 -0.03 -0.04 -0.37 -0.04 2.40 1.91 1wm7A4 GLN 13 HG3 -0.00 -0.04 -0.05 -0.04 2.39 2.26 1wm7A4 GLN 13 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1wm7A4 GLN 13 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1wm7A4 ASN 14 H -0.00 0.34 0.27 -0.55 8.53 8.59 1wm7A4 ASN 14 HA -0.00 0.17 0.78 -0.75 4.76 4.96 1wm7A4 ASN 14 HB2 0.00 0.02 0.02 -0.04 2.88 2.88 1wm7A4 ASN 14 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 1wm7A4 ASN 14 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1wm7A4 ASN 14 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1wm7A4 ALA 15 H -0.00 0.36 -0.04 -0.55 8.40 8.17 1wm7A4 ALA 15 HA 0.00 0.08 0.27 -0.75 4.34 3.94 1wm7A4 ALA 15 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 1wm7A4 ARG 16 H 0.01 0.41 -0.15 -0.55 8.46 8.18 1wm7A4 ARG 16 HA 0.01 0.21 0.85 -0.75 4.34 4.66 1wm7A4 ARG 16 HB2 0.01 0.13 -0.01 -0.04 1.90 1.99 1wm7A4 ARG 16 HB3 0.01 -0.04 0.03 -0.04 1.80 1.75 1wm7A4 ARG 16 HG2 0.01 -0.02 0.09 -0.04 1.67 1.70 1wm7A4 ARG 16 HG3 0.01 -0.00 0.22 -0.04 1.67 1.86 1wm7A4 ARG 16 HD2 0.01 0.06 0.13 -0.04 3.22 3.38 1wm7A4 ARG 16 HD3 0.00 0.02 0.08 -0.04 3.22 3.29 1wm7A4 ALA 17 H 0.01 0.19 0.20 -0.55 8.40 8.26 1wm7A4 ALA 17 HA 0.02 -0.08 0.78 -0.75 4.34 4.30 1wm7A4 ALA 17 HB3 0.04 0.05 -0.11 -0.04 1.41 1.35 1wm7A4 LYS 18 H 0.01 0.53 -0.42 -0.55 8.42 7.98 1wm7A4 LYS 18 HA 0.00 0.08 0.46 -0.75 4.32 4.11 1wm7A4 LYS 18 HB2 0.01 0.05 -0.26 -0.04 1.87 1.63 1wm7A4 LYS 18 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.71 1wm7A4 LYS 18 HG2 0.01 -0.04 -0.48 -0.04 1.46 0.90 1wm7A4 LYS 18 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.30 1wm7A4 LYS 18 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1wm7A4 LYS 18 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1wm7A4 LYS 18 HE2 0.00 -0.08 0.20 -0.04 2.99 3.07 1wm7A4 LYS 18 HE3 0.01 0.21 0.16 -0.04 2.99 3.33 1wm7A4 CYS 19 H -0.00 0.08 -0.40 -0.55 8.50 7.63 1wm7A4 CYS 19 HA -0.00 -0.01 0.30 -0.75 4.58 4.11 1wm7A4 CYS 19 HB2 0.00 0.05 0.15 -0.04 2.97 3.13 1wm7A4 CYS 19 HB3 -0.00 0.09 0.12 -0.04 2.97 3.14 1wm7A4 ASP 20 H -0.01 -0.03 0.11 -0.55 8.40 7.92 1wm7A4 ASP 20 HA -0.01 0.21 0.15 -0.75 4.63 4.23 1wm7A4 ASP 20 HB2 -0.01 -0.16 0.18 -0.04 2.71 2.68 1wm7A4 ASP 20 HB3 -0.02 -0.29 0.18 -0.04 2.70 2.53 1wm7A4 ASN 21 H -0.01 0.15 0.17 -0.55 8.53 8.29 1wm7A4 ASN 21 HA -0.01 0.11 0.34 -0.75 4.76 4.46 1wm7A4 ASN 21 HB2 -0.01 0.00 0.16 -0.04 2.88 2.99 1wm7A4 ASN 21 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 1wm7A4 ASN 21 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 1wm7A4 ASN 21 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.67 1wm7A4 ASP 22 H -0.01 -0.25 -0.46 -0.55 8.40 7.13 1wm7A4 ASP 22 HA -0.01 0.18 0.12 -0.75 4.63 4.17 1wm7A4 ASP 22 HB2 -0.01 0.24 0.05 -0.04 2.71 2.95 1wm7A4 ASP 22 HB3 -0.01 -0.07 -0.14 -0.04 2.70 2.43 1wm7A4 LYS 23 H -0.02 -0.21 -0.03 -0.55 8.42 7.60 1wm7A4 LYS 23 HA -0.03 0.32 0.98 -0.75 4.32 4.83 1wm7A4 LYS 23 HB2 -0.05 0.05 0.05 -0.04 1.87 1.88 1wm7A4 LYS 23 HB3 -0.03 0.19 -0.49 -0.04 1.79 1.42 1wm7A4 LYS 23 HG2 -0.04 0.08 -0.08 -0.04 1.46 1.38 1wm7A4 LYS 23 HG3 -0.03 0.01 -0.16 -0.04 1.46 1.24 1wm7A4 LYS 23 HD2 -0.05 0.00 -0.38 -0.04 1.69 1.22 1wm7A4 LYS 23 HD3 -0.06 0.08 -0.10 -0.04 1.68 1.56 1wm7A4 LYS 23 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.88 1wm7A4 LYS 23 HE3 -0.03 0.06 -0.06 -0.04 2.99 2.92 1wm7A4 CYS 24 H -0.09 0.50 0.16 -0.55 8.50 8.52 1wm7A4 CYS 24 HA -0.02 -0.51 0.31 -0.75 4.58 3.61 1wm7A4 CYS 24 HB2 -0.02 0.09 0.01 -0.04 2.97 3.01 1wm7A4 CYS 24 HB3 -0.01 0.05 -0.20 -0.04 2.97 2.77 1wm7A4 VAL 25 H -0.00 -0.04 -0.24 -0.55 8.24 7.41 1wm7A4 VAL 25 HA 0.02 0.26 0.73 -0.75 4.13 4.39 1wm7A4 VAL 25 HB 0.00 -0.07 0.00 -0.04 2.12 2.01 1wm7A4 VAL 25 HG13 0.01 -0.07 0.21 -0.04 0.97 1.07 1wm7A4 VAL 25 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 1wm7A4 CYS 26 H 0.01 0.07 0.20 -0.55 8.50 8.23 1wm7A4 CYS 26 HA 0.02 0.27 0.62 -0.75 4.58 4.73 1wm7A4 CYS 26 HB2 0.01 -0.03 -0.00 -0.04 2.97 2.91 1wm7A4 CYS 26 HB3 0.01 0.11 0.06 -0.04 2.97 3.10 1wm7A4 GLU 27 H 0.01 0.55 0.06 -0.55 8.60 8.68 1wm7A4 GLU 27 HA 0.01 0.12 0.48 -0.75 4.29 4.14 1wm7A4 GLU 27 HB2 0.01 0.22 -0.15 -0.04 2.09 2.13 1wm7A4 GLU 27 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 1wm7A4 GLU 27 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1wm7A4 GLU 27 HG3 0.01 -0.14 -0.61 -0.04 2.34 1.56 1wm7A4 PRO 28 HA 0.00 0.13 0.60 -0.51 4.44 4.67 1wm7A4 PRO 28 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1wm7A4 PRO 28 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1wm7A4 PRO 28 HG2 0.00 0.08 -0.05 -0.04 2.03 2.03 1wm7A4 PRO 28 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1wm7A4 PRO 28 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 1wm7A4 PRO 28 HD3 0.00 0.11 0.14 -0.04 3.65 3.86 1wm7A4 LYS 29 H 0.00 0.19 0.09 -0.55 8.42 8.14 1wm7A4 LYS 29 HA 0.00 0.13 0.08 -0.75 4.32 3.78 1wm7A4 LYS 29 HB2 -0.00 0.05 0.02 -0.04 1.87 1.89 1wm7A4 LYS 29 HB3 -0.00 0.21 0.15 -0.04 1.79 2.11 1wm7A4 LYS 29 HG2 0.00 -0.10 0.12 -0.04 1.46 1.44 1wm7A4 LYS 29 HG3 0.00 -0.02 0.04 -0.04 1.46 1.43 1wm7A4 LYS 29 HD2 -0.00 0.19 0.12 -0.04 1.69 1.95 1wm7A4 LYS 29 HD3 -0.00 -0.06 0.06 -0.04 1.68 1.64 1wm7A4 LYS 29 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 1wm7A4 LYS 29 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01