============================================================================= 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 -7.516 6.242 4.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqeA12 ASN 1 HA -0.00 -0.09 0.17 -0.75 4.76 4.09 1wqeA12 ASN 1 HB2 -0.00 -0.02 -0.06 -0.04 2.88 2.75 1wqeA12 ASN 1 HB3 -0.00 -0.00 0.01 -0.04 2.79 2.76 1wqeA12 ASN 1 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.96 1wqeA12 ASN 1 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1wqeA12 ASP 2 H -0.00 0.06 0.05 -0.55 8.40 7.96 1wqeA12 ASP 2 HA -0.01 0.26 0.67 -0.75 4.63 4.81 1wqeA12 ASP 2 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.73 1wqeA12 ASP 2 HB3 -0.01 -0.14 0.07 -0.04 2.70 2.58 1wqeA12 PRO 3 HA -0.01 0.13 0.38 -0.51 4.44 4.43 1wqeA12 PRO 3 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.26 1wqeA12 PRO 3 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1wqeA12 PRO 3 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.08 1wqeA12 PRO 3 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 1wqeA12 PRO 3 HD2 -0.01 0.09 0.28 -0.04 3.68 3.99 1wqeA12 PRO 3 HD3 -0.01 0.30 0.25 -0.04 3.65 4.14 1wqeA12 CYS 4 H -0.02 0.19 -0.12 -0.55 8.50 8.01 1wqeA12 CYS 4 HA -0.03 0.14 0.44 -0.75 4.58 4.37 1wqeA12 CYS 4 HB2 -0.02 0.08 0.09 -0.04 2.97 3.08 1wqeA12 CYS 4 HB3 -0.01 0.01 0.15 -0.04 2.97 3.07 1wqeA12 GLU 5 H -0.01 0.15 -0.11 -0.55 8.60 8.08 1wqeA12 GLU 5 HA -0.01 0.05 0.30 -0.75 4.29 3.88 1wqeA12 GLU 5 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.05 1wqeA12 GLU 5 HB3 -0.00 -0.00 -0.06 -0.04 1.99 1.89 1wqeA12 GLU 5 HG2 -0.01 0.09 -0.57 -0.04 2.34 1.81 1wqeA12 GLU 5 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.20 1wqeA12 GLU 6 H -0.02 0.28 -0.71 -0.55 8.60 7.61 1wqeA12 GLU 6 HA -0.00 0.03 0.42 -0.75 4.29 3.98 1wqeA12 GLU 6 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.03 1wqeA12 GLU 6 HB3 -0.01 -0.01 0.18 -0.04 1.99 2.10 1wqeA12 GLU 6 HG2 -0.01 0.02 -0.26 -0.04 2.34 2.05 1wqeA12 GLU 6 HG3 -0.00 -0.05 -0.07 -0.04 2.34 2.17 1wqeA12 VAL 7 H -0.04 0.73 0.02 -0.55 8.24 8.40 1wqeA12 VAL 7 HA -0.07 0.04 0.43 -0.75 4.13 3.78 1wqeA12 VAL 7 HB -0.09 0.07 0.20 -0.04 2.12 2.25 1wqeA12 VAL 7 HG13 -0.26 -0.02 -0.05 -0.04 0.97 0.60 1wqeA12 VAL 7 HG23 -0.05 -0.02 0.08 -0.04 0.95 0.91 1wqeA12 CYS 8 H -0.05 0.60 -0.29 -0.55 8.50 8.22 1wqeA12 CYS 8 HA -0.06 0.09 0.49 -0.75 4.58 4.36 1wqeA12 CYS 8 HB2 -0.03 -0.00 0.02 -0.04 2.97 2.92 1wqeA12 CYS 8 HB3 -0.03 0.14 0.05 -0.04 2.97 3.09 1wqeA12 ILE 9 H -0.01 0.61 -0.24 -0.55 8.25 8.06 1wqeA12 ILE 9 HA 0.02 -0.22 0.36 -0.75 4.18 3.59 1wqeA12 ILE 9 HB 0.01 0.18 0.23 -0.04 1.89 2.27 1wqeA12 ILE 9 HG12 0.01 -0.06 -0.22 -0.04 1.49 1.18 1wqeA12 ILE 9 HG13 0.01 -0.03 -0.30 -0.04 1.21 0.84 1wqeA12 ILE 9 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 1wqeA12 ILE 9 HD13 0.00 -0.06 -0.11 -0.04 0.88 0.67 1wqeA12 GLN 10 H 0.03 0.49 -0.33 -0.55 8.47 8.12 1wqeA12 GLN 10 HA 0.06 0.05 0.42 -0.75 4.36 4.13 1wqeA12 GLN 10 HB2 0.08 0.10 0.09 -0.04 2.15 2.37 1wqeA12 GLN 10 HB3 0.12 -0.04 0.07 -0.04 2.02 2.13 1wqeA12 GLN 10 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 1wqeA12 GLN 10 HG3 0.02 0.12 0.04 -0.04 2.39 2.53 1wqeA12 GLN 10 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1wqeA12 GLN 10 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1wqeA12 HIS 11 H 0.14 0.09 -0.69 -0.55 8.41 7.41 1wqeA12 HIS 11 HA 0.00 0.16 0.85 -0.75 4.63 4.88 1wqeA12 HIS 11 HB2 0.00 0.04 0.18 -0.04 3.26 3.44 1wqeA12 HIS 11 HB3 0.00 -0.06 0.01 -0.04 3.20 3.11 1wqeA12 HIS 11 HD2 0.00 -0.03 -0.42 -0.04 6.97 6.47 1wqeA12 HIS 11 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 1wqeA12 THR 12 H 0.09 0.56 0.20 -0.55 8.28 8.57 1wqeA12 THR 12 HA 0.03 0.21 0.93 -0.75 4.39 4.81 1wqeA12 THR 12 HB 0.03 0.02 0.10 -0.04 4.32 4.44 1wqeA12 THR 12 HG23 0.02 -0.05 -0.01 -0.04 1.22 1.14 1wqeA12 GLY 13 H 0.04 0.09 0.29 -0.55 8.43 8.30 1wqeA12 GLY 13 HA2 0.02 0.16 0.47 -0.51 4.01 4.15 1wqeA12 GLY 13 HA3 0.02 0.14 0.61 -0.51 4.01 4.26 1wqeA12 ASP 14 H 0.02 0.09 -0.58 -0.55 8.40 7.38 1wqeA12 ASP 14 HA 0.01 0.08 0.44 -0.75 4.63 4.41 1wqeA12 ASP 14 HB2 0.01 -0.09 0.05 -0.04 2.71 2.64 1wqeA12 ASP 14 HB3 0.01 0.14 0.02 -0.04 2.70 2.84 1wqeA12 VAL 15 H 0.01 0.47 0.36 -0.55 8.24 8.52 1wqeA12 VAL 15 HA 0.00 0.13 0.42 -0.75 4.13 3.93 1wqeA12 VAL 15 HB 0.00 -0.12 0.26 -0.04 2.12 2.22 1wqeA12 VAL 15 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 1wqeA12 VAL 15 HG23 0.01 0.12 0.08 -0.04 0.95 1.11 1wqeA12 LYS 16 H 0.00 0.21 0.11 -0.55 8.42 8.19 1wqeA12 LYS 16 HA 0.00 0.09 0.34 -0.75 4.32 3.99 1wqeA12 LYS 16 HB2 0.00 0.06 0.04 -0.04 1.87 1.93 1wqeA12 LYS 16 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 1wqeA12 LYS 16 HG2 0.00 0.03 0.07 -0.04 1.46 1.53 1wqeA12 LYS 16 HG3 0.00 -0.15 -0.04 -0.04 1.46 1.23 1wqeA12 LYS 16 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 1wqeA12 LYS 16 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1wqeA12 LYS 16 HE2 0.00 -0.02 -0.12 -0.04 2.99 2.81 1wqeA12 LYS 16 HE3 0.00 0.04 -0.05 -0.04 2.99 2.95 1wqeA12 ALA 17 H 0.00 -0.01 -0.77 -0.55 8.40 7.07 1wqeA12 ALA 17 HA 0.00 0.11 0.41 -0.75 4.34 4.11 1wqeA12 ALA 17 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 1wqeA12 CYS 18 H 0.00 0.55 -0.05 -0.55 8.50 8.45 1wqeA12 CYS 18 HA -0.00 0.04 0.45 -0.75 4.58 4.32 1wqeA12 CYS 18 HB2 0.00 0.37 0.22 -0.04 2.97 3.52 1wqeA12 CYS 18 HB3 -0.00 -0.10 -0.01 -0.04 2.97 2.81 1wqeA12 GLU 19 H -0.00 0.69 -0.24 -0.55 8.60 8.51 1wqeA12 GLU 19 HA -0.00 -0.01 0.30 -0.75 4.29 3.83 1wqeA12 GLU 19 HB2 -0.00 0.10 0.10 -0.04 2.09 2.24 1wqeA12 GLU 19 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.90 1wqeA12 GLU 19 HG2 -0.00 -0.05 -0.08 -0.04 2.34 2.17 1wqeA12 GLU 19 HG3 0.00 -0.13 -0.49 -0.04 2.34 1.68 1wqeA12 GLU 20 H -0.00 0.38 -0.28 -0.55 8.60 8.16 1wqeA12 GLU 20 HA -0.00 0.12 0.65 -0.75 4.29 4.31 1wqeA12 GLU 20 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 1wqeA12 GLU 20 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 1wqeA12 GLU 20 HG2 0.00 0.14 0.15 -0.04 2.34 2.58 1wqeA12 GLU 20 HG3 0.00 0.17 0.21 -0.04 2.34 2.68 1wqeA12 ALA 21 H -0.00 0.39 -0.11 -0.55 8.40 8.14 1wqeA12 ALA 21 HA -0.00 0.07 0.50 -0.75 4.34 4.16 1wqeA12 ALA 21 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 1wqeA12 CYS 22 H -0.00 0.54 -0.36 -0.55 8.50 8.13 1wqeA12 CYS 22 HA -0.01 0.16 0.79 -0.75 4.58 4.77 1wqeA12 CYS 22 HB2 -0.01 -0.06 -0.01 -0.04 2.97 2.85 1wqeA12 CYS 22 HB3 -0.01 0.03 0.04 -0.04 2.97 2.99 1wqeA12 GLN 23 H -0.00 0.25 -0.63 -0.55 8.47 7.54 1wqeA12 GLN 23 HA -0.00 0.09 0.33 -0.75 4.36 4.02 1wqeA12 GLN 23 HB2 -0.00 0.23 0.14 -0.04 2.15 2.48 1wqeA12 GLN 23 HB3 -0.00 -0.06 0.09 -0.04 2.02 2.01 1wqeA12 GLN 23 HG2 -0.00 -0.03 0.07 -0.04 2.40 2.40 1wqeA12 GLN 23 HG3 -0.00 0.07 0.16 -0.04 2.39 2.58 1wqeA12 GLN 23 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1wqeA12 GLN 23 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62