============================================================================= 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 -3.157 3.551 4.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm7A9 ALA 1 HA -0.01 -0.01 0.17 -0.75 4.34 3.74 1wm7A9 ALA 1 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1wm7A9 THR 2 H -0.00 0.18 0.10 -0.55 8.28 8.01 1wm7A9 THR 2 HA -0.00 -0.01 0.32 -0.75 4.39 3.95 1wm7A9 THR 2 HB -0.00 -0.03 0.18 -0.04 4.32 4.42 1wm7A9 THR 2 HG23 -0.00 0.00 -0.00 -0.04 1.22 1.18 1wm7A9 CYS 3 H -0.00 0.20 -0.31 -0.55 8.50 7.84 1wm7A9 CYS 3 HA -0.01 0.10 0.53 -0.75 4.58 4.45 1wm7A9 CYS 3 HB2 -0.00 0.12 0.22 -0.04 2.97 3.27 1wm7A9 CYS 3 HB3 -0.01 0.09 -0.02 -0.04 2.97 2.99 1wm7A9 GLU 4 H -0.00 -0.00 -1.05 -0.55 8.60 7.00 1wm7A9 GLU 4 HA 0.01 0.13 0.62 -0.75 4.29 4.29 1wm7A9 GLU 4 HB2 0.00 0.00 0.12 -0.04 2.09 2.18 1wm7A9 GLU 4 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1wm7A9 GLU 4 HG2 0.00 -0.09 -0.09 -0.04 2.34 2.12 1wm7A9 GLU 4 HG3 0.00 0.12 -0.69 -0.04 2.34 1.73 1wm7A9 ASP 5 H -0.00 0.18 -0.21 -0.55 8.40 7.83 1wm7A9 ASP 5 HA 0.01 0.18 0.63 -0.75 4.63 4.69 1wm7A9 ASP 5 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 1wm7A9 ASP 5 HB3 -0.01 0.03 0.10 -0.04 2.70 2.79 1wm7A9 CYS 6 H 0.05 0.03 0.03 -0.55 8.50 8.05 1wm7A9 CYS 6 HA 0.00 0.10 0.28 -0.75 4.58 4.21 1wm7A9 CYS 6 HB2 0.00 -0.19 -0.18 -0.04 2.97 2.56 1wm7A9 CYS 6 HB3 0.00 0.28 -0.07 -0.04 2.97 3.14 1wm7A9 PRO 7 HA 0.03 0.04 0.19 -0.51 4.44 4.19 1wm7A9 PRO 7 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 1wm7A9 PRO 7 HB3 0.01 0.12 -0.05 -0.04 2.02 2.06 1wm7A9 PRO 7 HG2 0.02 -0.01 -0.26 -0.04 2.03 1.74 1wm7A9 PRO 7 HG3 0.01 0.19 -0.03 -0.04 2.03 2.16 1wm7A9 PRO 7 HD2 0.02 0.12 -0.12 -0.04 3.68 3.66 1wm7A9 PRO 7 HD3 0.02 0.03 -0.67 -0.04 3.65 2.99 1wm7A9 GLU 8 H 0.05 0.15 -0.28 -0.55 8.60 7.98 1wm7A9 GLU 8 HA 0.02 0.21 0.74 -0.75 4.29 4.50 1wm7A9 GLU 8 HB2 0.02 0.06 -0.05 -0.04 2.09 2.08 1wm7A9 GLU 8 HB3 0.04 0.03 -0.09 -0.04 1.99 1.94 1wm7A9 GLU 8 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 1wm7A9 GLU 8 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1wm7A9 HIS 9 H 0.12 0.07 -0.51 -0.55 8.41 7.55 1wm7A9 HIS 9 HA 0.00 0.14 0.15 -0.75 4.63 4.16 1wm7A9 HIS 9 HB2 0.00 -0.09 0.10 -0.04 3.26 3.23 1wm7A9 HIS 9 HB3 0.00 0.24 0.08 -0.04 3.20 3.48 1wm7A9 HIS 9 HD2 0.00 0.01 0.04 -0.04 6.97 6.97 1wm7A9 HIS 9 HE1 0.00 -0.00 0.04 -0.04 7.75 7.74 1wm7A9 CYS 10 H 0.03 0.12 -0.79 -0.55 8.50 7.31 1wm7A9 CYS 10 HA -0.04 0.25 0.99 -0.75 4.58 5.03 1wm7A9 CYS 10 HB2 0.05 -0.05 0.01 -0.04 2.97 2.95 1wm7A9 CYS 10 HB3 0.02 0.44 0.05 -0.04 2.97 3.44 1wm7A9 ALA 11 H -0.02 0.23 -0.31 -0.55 8.40 7.75 1wm7A9 ALA 11 HA -0.02 0.13 0.50 -0.75 4.34 4.20 1wm7A9 ALA 11 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1wm7A9 THR 12 H -0.10 0.08 -0.56 -0.55 8.28 7.15 1wm7A9 THR 12 HA -0.09 0.03 0.29 -0.75 4.39 3.87 1wm7A9 THR 12 HB -0.20 -0.01 -0.11 -0.04 4.32 3.95 1wm7A9 THR 12 HG23 -0.17 -0.01 -0.08 -0.04 1.22 0.93 1wm7A9 GLN 13 H -0.06 0.24 -0.56 -0.55 8.47 7.54 1wm7A9 GLN 13 HA -0.03 0.19 0.93 -0.75 4.36 4.70 1wm7A9 GLN 13 HB2 -0.03 -0.08 0.13 -0.04 2.15 2.14 1wm7A9 GLN 13 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.90 1wm7A9 GLN 13 HG2 -0.05 -0.04 -0.31 -0.04 2.40 1.96 1wm7A9 GLN 13 HG3 -0.02 -0.03 -0.03 -0.04 2.39 2.26 1wm7A9 GLN 13 HE21 -0.02 0.04 0.06 -0.04 6.97 7.01 1wm7A9 GLN 13 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1wm7A9 ASN 14 H -0.02 0.27 0.25 -0.55 8.53 8.48 1wm7A9 ASN 14 HA -0.01 0.23 0.99 -0.75 4.76 5.22 1wm7A9 ASN 14 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.92 1wm7A9 ASN 14 HB3 -0.01 0.02 -0.19 -0.04 2.79 2.57 1wm7A9 ASN 14 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 1wm7A9 ASN 14 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 1wm7A9 ALA 15 H -0.01 0.37 0.01 -0.55 8.40 8.22 1wm7A9 ALA 15 HA -0.00 0.16 1.07 -0.75 4.34 4.81 1wm7A9 ALA 15 HB3 0.00 0.12 -0.03 -0.04 1.41 1.45 1wm7A9 ARG 16 H 0.01 0.63 0.24 -0.55 8.46 8.78 1wm7A9 ARG 16 HA 0.00 0.14 0.73 -0.75 4.34 4.45 1wm7A9 ARG 16 HB2 0.00 -0.04 -0.33 -0.04 1.90 1.49 1wm7A9 ARG 16 HB3 0.01 0.01 -0.13 -0.04 1.80 1.65 1wm7A9 ARG 16 HG2 0.01 0.04 0.06 -0.04 1.67 1.73 1wm7A9 ARG 16 HG3 0.01 0.02 0.24 -0.04 1.67 1.90 1wm7A9 ARG 16 HD2 0.01 0.04 0.12 -0.04 3.22 3.34 1wm7A9 ARG 16 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1wm7A9 ALA 17 H 0.01 0.30 0.25 -0.55 8.40 8.42 1wm7A9 ALA 17 HA 0.02 -0.18 0.61 -0.75 4.34 4.04 1wm7A9 ALA 17 HB3 0.04 -0.07 -0.02 -0.04 1.41 1.32 1wm7A9 LYS 18 H 0.02 -0.09 -0.23 -0.55 8.42 7.56 1wm7A9 LYS 18 HA 0.01 0.21 0.61 -0.75 4.32 4.39 1wm7A9 LYS 18 HB2 0.01 -0.03 -0.11 -0.04 1.87 1.70 1wm7A9 LYS 18 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 1wm7A9 LYS 18 HG2 0.01 -0.00 -0.69 -0.04 1.46 0.73 1wm7A9 LYS 18 HG3 0.01 0.01 -0.08 -0.04 1.46 1.35 1wm7A9 LYS 18 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1wm7A9 LYS 18 HD3 0.01 0.08 -0.05 -0.04 1.68 1.67 1wm7A9 LYS 18 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1wm7A9 LYS 18 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1wm7A9 CYS 19 H 0.01 0.56 0.02 -0.55 8.50 8.54 1wm7A9 CYS 19 HA -0.00 0.15 0.98 -0.75 4.58 4.95 1wm7A9 CYS 19 HB2 0.00 -0.04 -0.53 -0.04 2.97 2.36 1wm7A9 CYS 19 HB3 0.00 0.06 0.06 -0.04 2.97 3.06 1wm7A9 ASP 20 H -0.01 0.03 0.08 -0.55 8.40 7.94 1wm7A9 ASP 20 HA 0.00 0.36 0.60 -0.75 4.63 4.83 1wm7A9 ASP 20 HB2 -0.00 -0.09 -0.08 -0.04 2.71 2.50 1wm7A9 ASP 20 HB3 -0.01 -0.41 0.13 -0.04 2.70 2.36 1wm7A9 ASN 21 H -0.00 0.15 0.14 -0.55 8.53 8.27 1wm7A9 ASN 21 HA -0.00 0.12 0.42 -0.75 4.76 4.54 1wm7A9 ASN 21 HB2 -0.00 0.02 0.14 -0.04 2.88 3.00 1wm7A9 ASN 21 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.79 1wm7A9 ASN 21 HD21 -0.00 0.03 0.15 -0.04 7.03 7.17 1wm7A9 ASN 21 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 1wm7A9 ASP 22 H -0.01 -0.15 -0.16 -0.55 8.40 7.53 1wm7A9 ASP 22 HA -0.01 0.23 0.14 -0.75 4.63 4.24 1wm7A9 ASP 22 HB2 -0.01 0.13 -0.08 -0.04 2.71 2.71 1wm7A9 ASP 22 HB3 -0.01 -0.05 -0.06 -0.04 2.70 2.54 1wm7A9 LYS 23 H -0.02 -0.17 0.01 -0.55 8.42 7.70 1wm7A9 LYS 23 HA -0.04 0.31 0.94 -0.75 4.32 4.79 1wm7A9 LYS 23 HB2 -0.05 0.06 0.09 -0.04 1.87 1.92 1wm7A9 LYS 23 HB3 -0.03 0.15 -0.41 -0.04 1.79 1.47 1wm7A9 LYS 23 HG2 -0.03 0.09 -0.00 -0.04 1.46 1.48 1wm7A9 LYS 23 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.28 1wm7A9 LYS 23 HD2 -0.03 -0.06 -0.08 -0.04 1.69 1.48 1wm7A9 LYS 23 HD3 -0.04 0.09 0.06 -0.04 1.68 1.75 1wm7A9 LYS 23 HE2 -0.01 0.07 0.00 -0.04 2.99 3.01 1wm7A9 LYS 23 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 1wm7A9 CYS 24 H -0.10 0.37 0.13 -0.55 8.50 8.36 1wm7A9 CYS 24 HA -0.02 -0.41 0.39 -0.75 4.58 3.79 1wm7A9 CYS 24 HB2 -0.05 -0.04 0.15 -0.04 2.97 2.99 1wm7A9 CYS 24 HB3 -0.01 0.41 -0.03 -0.04 2.97 3.30 1wm7A9 VAL 25 H 0.01 0.23 -0.34 -0.55 8.24 7.59 1wm7A9 VAL 25 HA 0.05 0.10 0.45 -0.75 4.13 3.98 1wm7A9 VAL 25 HB 0.08 0.22 -0.36 -0.04 2.12 2.02 1wm7A9 VAL 25 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.68 1wm7A9 VAL 25 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1wm7A9 CYS 26 H 0.01 0.29 0.15 -0.55 8.50 8.41 1wm7A9 CYS 26 HA 0.02 0.06 0.46 -0.75 4.58 4.38 1wm7A9 CYS 26 HB2 0.01 0.02 -0.07 -0.04 2.97 2.90 1wm7A9 CYS 26 HB3 0.01 0.10 0.05 -0.04 2.97 3.09 1wm7A9 GLU 27 H 0.01 0.44 -0.26 -0.55 8.60 8.24 1wm7A9 GLU 27 HA 0.01 0.14 0.46 -0.75 4.29 4.15 1wm7A9 GLU 27 HB2 0.01 -0.11 -0.15 -0.04 2.09 1.79 1wm7A9 GLU 27 HB3 0.00 0.15 0.09 -0.04 1.99 2.19 1wm7A9 GLU 27 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1wm7A9 GLU 27 HG3 0.01 -0.01 -0.45 -0.04 2.34 1.84 1wm7A9 PRO 28 HA 0.00 0.16 0.73 -0.51 4.44 4.81 1wm7A9 PRO 28 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 1wm7A9 PRO 28 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1wm7A9 PRO 28 HG2 0.00 0.03 -0.14 -0.04 2.03 1.88 1wm7A9 PRO 28 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1wm7A9 PRO 28 HD2 0.00 0.13 0.16 -0.04 3.68 3.93 1wm7A9 PRO 28 HD3 0.00 0.12 0.13 -0.04 3.65 3.86 1wm7A9 LYS 29 H 0.00 0.17 0.02 -0.55 8.42 8.05 1wm7A9 LYS 29 HA 0.00 0.14 0.31 -0.75 4.32 4.01 1wm7A9 LYS 29 HB2 -0.00 0.06 0.01 -0.04 1.87 1.91 1wm7A9 LYS 29 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1wm7A9 LYS 29 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1wm7A9 LYS 29 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1wm7A9 LYS 29 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1wm7A9 LYS 29 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1wm7A9 LYS 29 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1wm7A9 LYS 29 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94