============================================================================= 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 -6.610 5.367 4.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqeA8 ASN 1 HA -0.01 -0.05 0.14 -0.75 4.76 4.09 1wqeA8 ASN 1 HB2 -0.01 -0.09 0.03 -0.04 2.88 2.77 1wqeA8 ASN 1 HB3 -0.00 0.01 0.02 -0.04 2.79 2.77 1wqeA8 ASN 1 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.92 1wqeA8 ASN 1 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.68 1wqeA8 ASP 2 H -0.01 0.09 0.08 -0.55 8.40 8.01 1wqeA8 ASP 2 HA -0.01 0.34 0.97 -0.75 4.63 5.18 1wqeA8 ASP 2 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 1wqeA8 ASP 2 HB3 -0.01 -0.24 0.02 -0.04 2.70 2.43 1wqeA8 PRO 3 HA -0.02 0.12 0.35 -0.51 4.44 4.38 1wqeA8 PRO 3 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.25 1wqeA8 PRO 3 HB3 -0.02 0.09 0.10 -0.04 2.02 2.15 1wqeA8 PRO 3 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.07 1wqeA8 PRO 3 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1wqeA8 PRO 3 HD2 -0.01 0.12 0.27 -0.04 3.68 4.01 1wqeA8 PRO 3 HD3 -0.01 0.26 0.18 -0.04 3.65 4.03 1wqeA8 CYS 4 H -0.02 0.17 -0.17 -0.55 8.50 7.94 1wqeA8 CYS 4 HA -0.05 0.13 0.40 -0.75 4.58 4.31 1wqeA8 CYS 4 HB2 -0.02 0.08 0.10 -0.04 2.97 3.09 1wqeA8 CYS 4 HB3 -0.02 -0.03 0.14 -0.04 2.97 3.01 1wqeA8 GLU 5 H -0.02 0.17 -0.06 -0.55 8.60 8.14 1wqeA8 GLU 5 HA -0.02 0.00 0.33 -0.75 4.29 3.85 1wqeA8 GLU 5 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 1wqeA8 GLU 5 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 1wqeA8 GLU 5 HG2 -0.01 -0.04 -0.20 -0.04 2.34 2.04 1wqeA8 GLU 5 HG3 -0.01 0.13 -0.08 -0.04 2.34 2.33 1wqeA8 GLU 6 H -0.03 0.34 -0.68 -0.55 8.60 7.69 1wqeA8 GLU 6 HA -0.02 -0.01 0.43 -0.75 4.29 3.94 1wqeA8 GLU 6 HB2 -0.03 0.02 0.16 -0.04 2.09 2.20 1wqeA8 GLU 6 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.86 1wqeA8 GLU 6 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.18 1wqeA8 GLU 6 HG3 -0.01 -0.00 -0.18 -0.04 2.34 2.11 1wqeA8 VAL 7 H -0.07 0.64 -0.02 -0.55 8.24 8.24 1wqeA8 VAL 7 HA -0.18 0.04 0.43 -0.75 4.13 3.68 1wqeA8 VAL 7 HB -0.14 0.08 0.23 -0.04 2.12 2.25 1wqeA8 VAL 7 HG13 -0.51 -0.02 -0.07 -0.04 0.97 0.33 1wqeA8 VAL 7 HG23 -0.10 -0.06 0.02 -0.04 0.95 0.77 1wqeA8 CYS 8 H -0.08 0.50 -0.19 -0.55 8.50 8.19 1wqeA8 CYS 8 HA -0.02 0.08 0.45 -0.75 4.58 4.34 1wqeA8 CYS 8 HB2 -0.02 0.09 0.19 -0.04 2.97 3.19 1wqeA8 CYS 8 HB3 0.00 -0.08 0.03 -0.04 2.97 2.88 1wqeA8 ILE 9 H -0.01 0.65 0.02 -0.55 8.25 8.36 1wqeA8 ILE 9 HA 0.02 -0.32 0.36 -0.75 4.18 3.48 1wqeA8 ILE 9 HB -0.00 0.16 0.11 -0.04 1.89 2.11 1wqeA8 ILE 9 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.32 1wqeA8 ILE 9 HG13 0.00 -0.17 -0.25 -0.04 1.21 0.76 1wqeA8 ILE 9 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1wqeA8 ILE 9 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.82 1wqeA8 GLN 10 H -0.00 0.45 -0.46 -0.55 8.47 7.92 1wqeA8 GLN 10 HA 0.04 0.03 0.40 -0.75 4.36 4.07 1wqeA8 GLN 10 HB2 -0.00 0.13 0.14 -0.04 2.15 2.39 1wqeA8 GLN 10 HB3 0.07 -0.06 0.03 -0.04 2.02 2.03 1wqeA8 GLN 10 HG2 0.02 -0.07 -0.00 -0.04 2.40 2.31 1wqeA8 GLN 10 HG3 -0.00 0.11 0.05 -0.04 2.39 2.52 1wqeA8 GLN 10 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1wqeA8 GLN 10 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.62 1wqeA8 HIS 11 H 0.11 0.20 -0.52 -0.55 8.41 7.66 1wqeA8 HIS 11 HA 0.00 0.09 0.77 -0.75 4.63 4.74 1wqeA8 HIS 11 HB2 0.00 0.05 0.36 -0.04 3.26 3.63 1wqeA8 HIS 11 HB3 0.00 -0.10 0.03 -0.04 3.20 3.08 1wqeA8 HIS 11 HD2 0.00 0.02 -0.22 -0.04 6.97 6.73 1wqeA8 HIS 11 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.64 1wqeA8 THR 12 H 0.10 0.64 0.28 -0.55 8.28 8.75 1wqeA8 THR 12 HA 0.03 0.20 0.83 -0.75 4.39 4.70 1wqeA8 THR 12 HB 0.05 -0.00 0.06 -0.04 4.32 4.39 1wqeA8 THR 12 HG23 0.03 -0.04 -0.10 -0.04 1.22 1.06 1wqeA8 GLY 13 H 0.04 0.09 0.13 -0.55 8.43 8.14 1wqeA8 GLY 13 HA2 0.02 0.11 0.45 -0.51 4.01 4.08 1wqeA8 GLY 13 HA3 0.02 0.21 0.78 -0.51 4.01 4.50 1wqeA8 ASP 14 H 0.02 0.06 -0.09 -0.55 8.40 7.83 1wqeA8 ASP 14 HA 0.01 0.24 0.96 -0.75 4.63 5.08 1wqeA8 ASP 14 HB2 0.01 0.18 -0.12 -0.04 2.71 2.74 1wqeA8 ASP 14 HB3 0.01 -0.03 0.13 -0.04 2.70 2.77 1wqeA8 VAL 15 H 0.00 0.36 0.04 -0.55 8.24 8.10 1wqeA8 VAL 15 HA 0.00 0.09 0.41 -0.75 4.13 3.88 1wqeA8 VAL 15 HB 0.00 -0.02 0.13 -0.04 2.12 2.20 1wqeA8 VAL 15 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 1wqeA8 VAL 15 HG23 0.00 0.04 0.02 -0.04 0.95 0.97 1wqeA8 LYS 16 H 0.00 0.16 -0.03 -0.55 8.42 8.00 1wqeA8 LYS 16 HA 0.00 0.11 0.37 -0.75 4.32 4.04 1wqeA8 LYS 16 HB2 0.00 0.07 0.05 -0.04 1.87 1.95 1wqeA8 LYS 16 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 1wqeA8 LYS 16 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1wqeA8 LYS 16 HG3 0.00 0.04 -0.22 -0.04 1.46 1.25 1wqeA8 LYS 16 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1wqeA8 LYS 16 HD3 0.00 0.03 -0.00 -0.04 1.68 1.66 1wqeA8 LYS 16 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 1wqeA8 LYS 16 HE3 0.00 0.04 -0.03 -0.04 2.99 2.95 1wqeA8 ALA 17 H 0.00 0.02 -0.69 -0.55 8.40 7.19 1wqeA8 ALA 17 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1wqeA8 ALA 17 HB3 0.01 0.07 0.07 -0.04 1.41 1.51 1wqeA8 CYS 18 H 0.00 0.52 0.08 -0.55 8.50 8.55 1wqeA8 CYS 18 HA -0.00 0.08 0.43 -0.75 4.58 4.33 1wqeA8 CYS 18 HB2 -0.00 -0.01 0.15 -0.04 2.97 3.07 1wqeA8 CYS 18 HB3 -0.01 0.04 0.03 -0.04 2.97 2.99 1wqeA8 GLU 19 H -0.00 0.57 -0.28 -0.55 8.60 8.34 1wqeA8 GLU 19 HA -0.00 0.00 0.30 -0.75 4.29 3.83 1wqeA8 GLU 19 HB2 -0.00 -0.02 0.17 -0.04 2.09 2.20 1wqeA8 GLU 19 HB3 -0.00 0.01 -0.07 -0.04 1.99 1.88 1wqeA8 GLU 19 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 1wqeA8 GLU 19 HG3 -0.00 -0.18 -0.45 -0.04 2.34 1.66 1wqeA8 GLU 20 H -0.00 0.39 -0.30 -0.55 8.60 8.14 1wqeA8 GLU 20 HA -0.00 0.10 0.58 -0.75 4.29 4.21 1wqeA8 GLU 20 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1wqeA8 GLU 20 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1wqeA8 GLU 20 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1wqeA8 GLU 20 HG3 0.00 0.09 0.06 -0.04 2.34 2.45 1wqeA8 ALA 21 H -0.00 0.43 -0.08 -0.55 8.40 8.21 1wqeA8 ALA 21 HA -0.00 0.05 0.46 -0.75 4.34 4.10 1wqeA8 ALA 21 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1wqeA8 CYS 22 H -0.00 0.48 -0.56 -0.55 8.50 7.87 1wqeA8 CYS 22 HA -0.01 0.14 0.81 -0.75 4.58 4.77 1wqeA8 CYS 22 HB2 -0.01 -0.06 -0.06 -0.04 2.97 2.81 1wqeA8 CYS 22 HB3 -0.01 -0.00 0.05 -0.04 2.97 2.97 1wqeA8 GLN 23 H -0.00 0.33 -0.44 -0.55 8.47 7.81 1wqeA8 GLN 23 HA -0.00 0.12 0.43 -0.75 4.36 4.15 1wqeA8 GLN 23 HB2 -0.00 0.23 0.19 -0.04 2.15 2.53 1wqeA8 GLN 23 HB3 -0.00 -0.07 0.10 -0.04 2.02 2.01 1wqeA8 GLN 23 HG2 -0.00 0.01 0.06 -0.04 2.40 2.42 1wqeA8 GLN 23 HG3 -0.00 -0.02 0.09 -0.04 2.39 2.42 1wqeA8 GLN 23 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1wqeA8 GLN 23 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61