============================================================================= 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 11 0.900 -6.904 5.178 4.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqeA9 ASN 1 HA -0.00 -0.11 0.19 -0.75 4.76 4.08 1wqeA9 ASN 1 HB2 -0.00 -0.01 -0.12 -0.04 2.88 2.71 1wqeA9 ASN 1 HB3 0.00 -0.00 0.01 -0.04 2.79 2.75 1wqeA9 ASN 1 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.79 1wqeA9 ASN 1 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 1wqeA9 ASP 2 H -0.00 0.06 0.07 -0.55 8.40 7.98 1wqeA9 ASP 2 HA -0.01 0.30 0.78 -0.75 4.63 4.95 1wqeA9 ASP 2 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 1wqeA9 ASP 2 HB3 -0.01 -0.13 0.05 -0.04 2.70 2.57 1wqeA9 PRO 3 HA -0.01 0.12 0.33 -0.51 4.44 4.36 1wqeA9 PRO 3 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 1wqeA9 PRO 3 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 1wqeA9 PRO 3 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 1wqeA9 PRO 3 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1wqeA9 PRO 3 HD2 -0.01 0.10 0.27 -0.04 3.68 3.99 1wqeA9 PRO 3 HD3 -0.01 0.26 0.21 -0.04 3.65 4.08 1wqeA9 CYS 4 H -0.02 0.16 -0.25 -0.55 8.50 7.84 1wqeA9 CYS 4 HA -0.04 0.13 0.39 -0.75 4.58 4.30 1wqeA9 CYS 4 HB2 -0.02 0.08 0.08 -0.04 2.97 3.07 1wqeA9 CYS 4 HB3 -0.02 -0.03 0.11 -0.04 2.97 2.98 1wqeA9 GLU 5 H -0.02 0.16 -0.08 -0.55 8.60 8.11 1wqeA9 GLU 5 HA -0.02 -0.00 0.33 -0.75 4.29 3.85 1wqeA9 GLU 5 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 1wqeA9 GLU 5 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 1wqeA9 GLU 5 HG2 -0.01 -0.04 -0.19 -0.04 2.34 2.06 1wqeA9 GLU 5 HG3 -0.01 0.12 -0.08 -0.04 2.34 2.33 1wqeA9 GLU 6 H -0.01 0.41 -0.65 -0.55 8.60 7.80 1wqeA9 GLU 6 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1wqeA9 GLU 6 HB2 -0.00 0.20 -0.07 -0.04 2.09 2.18 1wqeA9 GLU 6 HB3 -0.00 0.09 -0.01 -0.04 1.99 2.03 1wqeA9 GLU 6 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1wqeA9 GLU 6 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.21 1wqeA9 VAL 7 H -0.04 0.65 -0.02 -0.55 8.24 8.28 1wqeA9 VAL 7 HA -0.03 0.04 0.42 -0.75 4.13 3.80 1wqeA9 VAL 7 HB -0.14 0.09 0.22 -0.04 2.12 2.25 1wqeA9 VAL 7 HG13 -0.54 -0.02 -0.07 -0.04 0.97 0.30 1wqeA9 VAL 7 HG23 -0.06 -0.05 0.01 -0.04 0.95 0.81 1wqeA9 CYS 8 H -0.06 0.49 -0.24 -0.55 8.50 8.15 1wqeA9 CYS 8 HA -0.04 0.09 0.46 -0.75 4.58 4.33 1wqeA9 CYS 8 HB2 -0.02 0.10 0.20 -0.04 2.97 3.22 1wqeA9 CYS 8 HB3 -0.00 -0.08 0.03 -0.04 2.97 2.87 1wqeA9 ILE 9 H 0.00 0.66 0.05 -0.55 8.25 8.41 1wqeA9 ILE 9 HA 0.02 -0.34 0.41 -0.75 4.18 3.52 1wqeA9 ILE 9 HB 0.01 0.17 0.12 -0.04 1.89 2.15 1wqeA9 ILE 9 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.35 1wqeA9 ILE 9 HG13 0.01 -0.18 -0.22 -0.04 1.21 0.79 1wqeA9 ILE 9 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1wqeA9 ILE 9 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1wqeA9 GLN 10 H 0.05 0.47 -0.45 -0.55 8.47 8.00 1wqeA9 GLN 10 HA 0.05 0.03 0.42 -0.75 4.36 4.10 1wqeA9 GLN 10 HB2 0.12 0.13 0.12 -0.04 2.15 2.48 1wqeA9 GLN 10 HB3 0.10 -0.05 0.04 -0.04 2.02 2.08 1wqeA9 GLN 10 HG2 0.03 -0.08 -0.01 -0.04 2.40 2.30 1wqeA9 GLN 10 HG3 0.04 0.11 0.04 -0.04 2.39 2.53 1wqeA9 GLN 10 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 1wqeA9 GLN 10 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1wqeA9 HIS 11 H 0.17 0.23 -0.51 -0.55 8.41 7.74 1wqeA9 HIS 11 HA 0.00 0.11 0.84 -0.75 4.63 4.83 1wqeA9 HIS 11 HB2 0.00 0.03 0.35 -0.04 3.26 3.60 1wqeA9 HIS 11 HB3 0.00 -0.10 0.02 -0.04 3.20 3.08 1wqeA9 HIS 11 HD2 0.00 -0.05 -0.01 -0.04 6.97 6.86 1wqeA9 HIS 11 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.64 1wqeA9 THR 12 H 0.10 0.68 0.30 -0.55 8.28 8.80 1wqeA9 THR 12 HA 0.04 0.20 0.83 -0.75 4.39 4.70 1wqeA9 THR 12 HB 0.03 -0.15 0.02 -0.04 4.32 4.18 1wqeA9 THR 12 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 1wqeA9 GLY 13 H 0.04 0.13 0.14 -0.55 8.43 8.20 1wqeA9 GLY 13 HA2 0.02 0.10 0.46 -0.51 4.01 4.08 1wqeA9 GLY 13 HA3 0.02 0.17 0.66 -0.51 4.01 4.34 1wqeA9 ASP 14 H 0.02 0.06 -0.12 -0.55 8.40 7.81 1wqeA9 ASP 14 HA 0.01 0.22 0.88 -0.75 4.63 4.97 1wqeA9 ASP 14 HB2 0.01 0.21 -0.22 -0.04 2.71 2.67 1wqeA9 ASP 14 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 1wqeA9 VAL 15 H 0.01 0.32 0.04 -0.55 8.24 8.06 1wqeA9 VAL 15 HA 0.00 0.10 0.44 -0.75 4.13 3.91 1wqeA9 VAL 15 HB 0.00 -0.02 0.15 -0.04 2.12 2.20 1wqeA9 VAL 15 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1wqeA9 VAL 15 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1wqeA9 LYS 16 H 0.00 0.16 -0.02 -0.55 8.42 8.01 1wqeA9 LYS 16 HA 0.00 0.10 0.38 -0.75 4.32 4.05 1wqeA9 LYS 16 HB2 0.00 0.07 0.06 -0.04 1.87 1.96 1wqeA9 LYS 16 HB3 0.00 0.03 0.10 -0.04 1.79 1.89 1wqeA9 LYS 16 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1wqeA9 LYS 16 HG3 0.00 -0.01 -0.18 -0.04 1.46 1.24 1wqeA9 LYS 16 HD2 0.00 0.02 -0.11 -0.04 1.69 1.56 1wqeA9 LYS 16 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1wqeA9 LYS 16 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1wqeA9 LYS 16 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1wqeA9 ALA 17 H 0.00 0.01 -0.69 -0.55 8.40 7.18 1wqeA9 ALA 17 HA 0.00 0.11 0.43 -0.75 4.34 4.13 1wqeA9 ALA 17 HB3 0.00 0.07 0.06 -0.04 1.41 1.50 1wqeA9 CYS 18 H -0.00 0.53 0.09 -0.55 8.50 8.57 1wqeA9 CYS 18 HA -0.01 0.09 0.43 -0.75 4.58 4.34 1wqeA9 CYS 18 HB2 -0.01 -0.00 0.16 -0.04 2.97 3.08 1wqeA9 CYS 18 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 1wqeA9 GLU 19 H -0.00 0.60 -0.25 -0.55 8.60 8.41 1wqeA9 GLU 19 HA -0.00 0.01 0.36 -0.75 4.29 3.91 1wqeA9 GLU 19 HB2 -0.00 0.00 0.19 -0.04 2.09 2.24 1wqeA9 GLU 19 HB3 -0.00 0.01 -0.03 -0.04 1.99 1.92 1wqeA9 GLU 19 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 1wqeA9 GLU 19 HG3 -0.00 -0.19 -0.48 -0.04 2.34 1.64 1wqeA9 GLU 20 H -0.00 0.40 -0.27 -0.55 8.60 8.18 1wqeA9 GLU 20 HA -0.00 0.10 0.63 -0.75 4.29 4.26 1wqeA9 GLU 20 HB2 -0.00 0.11 0.15 -0.04 2.09 2.32 1wqeA9 GLU 20 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 1wqeA9 GLU 20 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 1wqeA9 GLU 20 HG3 -0.00 0.08 0.07 -0.04 2.34 2.45 1wqeA9 ALA 21 H -0.00 0.42 -0.05 -0.55 8.40 8.22 1wqeA9 ALA 21 HA -0.00 0.07 0.46 -0.75 4.34 4.11 1wqeA9 ALA 21 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.42 1wqeA9 CYS 22 H -0.01 0.28 -0.50 -0.55 8.50 7.73 1wqeA9 CYS 22 HA -0.01 0.14 0.88 -0.75 4.58 4.83 1wqeA9 CYS 22 HB2 -0.01 -0.09 -0.06 -0.04 2.97 2.76 1wqeA9 CYS 22 HB3 -0.01 0.04 -0.03 -0.04 2.97 2.94 1wqeA9 GLN 23 H -0.01 0.31 -0.12 -0.55 8.47 8.11 1wqeA9 GLN 23 HA -0.00 0.13 0.30 -0.75 4.36 4.03 1wqeA9 GLN 23 HB2 -0.00 -0.06 0.08 -0.04 2.15 2.12 1wqeA9 GLN 23 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 1wqeA9 GLN 23 HG2 -0.00 0.02 -0.72 -0.04 2.40 1.65 1wqeA9 GLN 23 HG3 -0.00 0.20 -0.26 -0.04 2.39 2.29 1wqeA9 GLN 23 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1wqeA9 GLN 23 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59