============================================================================= 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 -7.224 5.971 3.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqeA14 ASN 1 HA -0.00 -0.08 0.16 -0.75 4.76 4.09 1wqeA14 ASN 1 HB2 -0.00 -0.03 -0.05 -0.04 2.88 2.75 1wqeA14 ASN 1 HB3 -0.00 0.00 0.01 -0.04 2.79 2.76 1wqeA14 ASN 1 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 1wqeA14 ASN 1 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1wqeA14 ASP 2 H -0.00 0.07 0.06 -0.55 8.40 7.98 1wqeA14 ASP 2 HA -0.01 0.31 0.86 -0.75 4.63 5.04 1wqeA14 ASP 2 HB2 -0.01 -0.10 0.11 -0.04 2.71 2.67 1wqeA14 ASP 2 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.66 1wqeA14 PRO 3 HA -0.01 0.12 0.35 -0.51 4.44 4.38 1wqeA14 PRO 3 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 1wqeA14 PRO 3 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 1wqeA14 PRO 3 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.08 1wqeA14 PRO 3 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1wqeA14 PRO 3 HD2 -0.01 0.10 0.27 -0.04 3.68 4.00 1wqeA14 PRO 3 HD3 -0.01 0.28 0.21 -0.04 3.65 4.09 1wqeA14 CYS 4 H -0.02 0.18 -0.17 -0.55 8.50 7.95 1wqeA14 CYS 4 HA -0.04 0.12 0.40 -0.75 4.58 4.31 1wqeA14 CYS 4 HB2 -0.02 0.08 0.09 -0.04 2.97 3.08 1wqeA14 CYS 4 HB3 -0.02 -0.01 0.13 -0.04 2.97 3.04 1wqeA14 GLU 5 H -0.01 0.16 -0.10 -0.55 8.60 8.10 1wqeA14 GLU 5 HA -0.01 0.04 0.26 -0.75 4.29 3.82 1wqeA14 GLU 5 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 1wqeA14 GLU 5 HB3 -0.00 0.00 -0.07 -0.04 1.99 1.87 1wqeA14 GLU 5 HG2 -0.01 -0.07 -0.50 -0.04 2.34 1.72 1wqeA14 GLU 5 HG3 -0.01 -0.00 -0.08 -0.04 2.34 2.21 1wqeA14 GLU 6 H -0.02 0.36 -0.67 -0.55 8.60 7.73 1wqeA14 GLU 6 HA -0.00 0.00 0.44 -0.75 4.29 3.98 1wqeA14 GLU 6 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1wqeA14 GLU 6 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 1wqeA14 GLU 6 HG2 -0.00 -0.10 -0.07 -0.04 2.34 2.13 1wqeA14 GLU 6 HG3 -0.00 0.03 -0.26 -0.04 2.34 2.07 1wqeA14 VAL 7 H -0.04 0.66 -0.01 -0.55 8.24 8.29 1wqeA14 VAL 7 HA -0.10 0.04 0.46 -0.75 4.13 3.77 1wqeA14 VAL 7 HB -0.11 0.09 0.23 -0.04 2.12 2.28 1wqeA14 VAL 7 HG13 -0.33 -0.02 -0.07 -0.04 0.97 0.51 1wqeA14 VAL 7 HG23 -0.07 -0.06 0.02 -0.04 0.95 0.80 1wqeA14 CYS 8 H -0.06 0.50 -0.19 -0.55 8.50 8.21 1wqeA14 CYS 8 HA -0.03 0.14 0.65 -0.75 4.58 4.59 1wqeA14 CYS 8 HB2 -0.00 -0.06 0.00 -0.04 2.97 2.87 1wqeA14 CYS 8 HB3 -0.03 0.03 0.01 -0.04 2.97 2.94 1wqeA14 ILE 9 H -0.00 0.34 -0.35 -0.55 8.25 7.69 1wqeA14 ILE 9 HA 0.02 -0.10 0.43 -0.75 4.18 3.77 1wqeA14 ILE 9 HB 0.01 0.09 0.26 -0.04 1.89 2.20 1wqeA14 ILE 9 HG12 0.01 -0.14 -0.01 -0.04 1.49 1.31 1wqeA14 ILE 9 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.09 1wqeA14 ILE 9 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.76 1wqeA14 ILE 9 HD13 0.00 -0.05 -0.21 -0.04 0.88 0.58 1wqeA14 GLN 10 H 0.04 0.57 -0.12 -0.55 8.47 8.42 1wqeA14 GLN 10 HA 0.05 0.11 0.55 -0.75 4.36 4.31 1wqeA14 GLN 10 HB2 0.10 0.10 0.05 -0.04 2.15 2.36 1wqeA14 GLN 10 HB3 0.06 -0.03 0.13 -0.04 2.02 2.15 1wqeA14 GLN 10 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.34 1wqeA14 GLN 10 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 1wqeA14 GLN 10 HE21 0.04 0.00 0.01 -0.04 6.97 6.98 1wqeA14 GLN 10 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1wqeA14 HIS 11 H 0.14 -0.06 -0.82 -0.55 8.41 7.13 1wqeA14 HIS 11 HA 0.00 0.18 0.82 -0.75 4.63 4.88 1wqeA14 HIS 11 HB2 0.00 0.07 0.23 -0.04 3.26 3.52 1wqeA14 HIS 11 HB3 0.00 -0.06 -0.02 -0.04 3.20 3.07 1wqeA14 HIS 11 HD2 0.00 -0.04 -0.24 -0.04 6.97 6.65 1wqeA14 HIS 11 HE1 0.00 -0.05 -0.00 -0.04 7.75 7.66 1wqeA14 THR 12 H 0.09 0.13 -0.05 -0.55 8.28 7.90 1wqeA14 THR 12 HA 0.03 0.23 0.90 -0.75 4.39 4.79 1wqeA14 THR 12 HB 0.02 -0.04 0.05 -0.04 4.32 4.32 1wqeA14 THR 12 HG23 0.05 0.01 -0.11 -0.04 1.22 1.12 1wqeA14 GLY 13 H 0.04 0.20 0.22 -0.55 8.43 8.34 1wqeA14 GLY 13 HA2 0.02 0.26 0.47 -0.51 4.01 4.24 1wqeA14 GLY 13 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 1wqeA14 ASP 14 H 0.02 0.14 -0.17 -0.55 8.40 7.84 1wqeA14 ASP 14 HA 0.01 0.10 0.46 -0.75 4.63 4.44 1wqeA14 ASP 14 HB2 0.01 0.08 0.11 -0.04 2.71 2.87 1wqeA14 ASP 14 HB3 0.01 -0.08 0.21 -0.04 2.70 2.80 1wqeA14 VAL 15 H 0.01 0.82 0.36 -0.55 8.24 8.88 1wqeA14 VAL 15 HA 0.00 0.09 0.34 -0.75 4.13 3.81 1wqeA14 VAL 15 HB 0.00 -0.11 0.24 -0.04 2.12 2.22 1wqeA14 VAL 15 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1wqeA14 VAL 15 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 1wqeA14 LYS 16 H 0.00 0.20 0.06 -0.55 8.42 8.14 1wqeA14 LYS 16 HA 0.00 0.07 0.33 -0.75 4.32 3.97 1wqeA14 LYS 16 HB2 0.00 0.06 0.03 -0.04 1.87 1.91 1wqeA14 LYS 16 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1wqeA14 LYS 16 HG2 0.00 0.04 0.05 -0.04 1.46 1.52 1wqeA14 LYS 16 HG3 0.00 -0.17 -0.06 -0.04 1.46 1.19 1wqeA14 LYS 16 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 1wqeA14 LYS 16 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 1wqeA14 LYS 16 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1wqeA14 LYS 16 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 1wqeA14 ALA 17 H 0.00 -0.01 -0.89 -0.55 8.40 6.96 1wqeA14 ALA 17 HA 0.00 0.08 0.40 -0.75 4.34 4.07 1wqeA14 ALA 17 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1wqeA14 CYS 18 H 0.00 0.65 0.11 -0.55 8.50 8.71 1wqeA14 CYS 18 HA -0.00 0.05 0.41 -0.75 4.58 4.29 1wqeA14 CYS 18 HB2 -0.00 0.14 0.10 -0.04 2.97 3.17 1wqeA14 CYS 18 HB3 -0.01 -0.05 -0.06 -0.04 2.97 2.81 1wqeA14 GLU 19 H -0.00 0.69 -0.24 -0.55 8.60 8.51 1wqeA14 GLU 19 HA -0.00 -0.01 0.30 -0.75 4.29 3.82 1wqeA14 GLU 19 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 1wqeA14 GLU 19 HB3 -0.00 0.00 -0.04 -0.04 1.99 1.91 1wqeA14 GLU 19 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.17 1wqeA14 GLU 19 HG3 0.00 -0.14 -0.57 -0.04 2.34 1.58 1wqeA14 GLU 20 H -0.00 0.41 -0.33 -0.55 8.60 8.13 1wqeA14 GLU 20 HA -0.00 0.11 0.70 -0.75 4.29 4.35 1wqeA14 GLU 20 HB2 -0.00 0.14 0.16 -0.04 2.09 2.34 1wqeA14 GLU 20 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1wqeA14 GLU 20 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.29 1wqeA14 GLU 20 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1wqeA14 ALA 21 H -0.00 0.41 -0.06 -0.55 8.40 8.20 1wqeA14 ALA 21 HA -0.00 0.09 0.57 -0.75 4.34 4.24 1wqeA14 ALA 21 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.44 1wqeA14 CYS 22 H -0.00 0.25 -0.56 -0.55 8.50 7.64 1wqeA14 CYS 22 HA -0.01 0.15 0.83 -0.75 4.58 4.79 1wqeA14 CYS 22 HB2 -0.01 -0.08 -0.08 -0.04 2.97 2.76 1wqeA14 CYS 22 HB3 -0.01 0.09 -0.03 -0.04 2.97 2.98 1wqeA14 GLN 23 H -0.00 0.18 -0.36 -0.55 8.47 7.75 1wqeA14 GLN 23 HA -0.00 0.12 0.48 -0.75 4.36 4.20 1wqeA14 GLN 23 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.15 1wqeA14 GLN 23 HB3 -0.00 0.19 0.14 -0.04 2.02 2.30 1wqeA14 GLN 23 HG2 -0.00 0.03 0.27 -0.04 2.40 2.65 1wqeA14 GLN 23 HG3 -0.00 0.01 0.10 -0.04 2.39 2.45 1wqeA14 GLN 23 HE21 -0.00 0.04 0.06 -0.04 6.97 7.03 1wqeA14 GLN 23 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64