============================================================================= 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 8.566 -3.370 -12.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA4 VAL 1 HA -0.00 -0.05 0.16 -0.75 4.13 3.48 1acwA4 VAL 1 HB -0.00 0.01 -0.08 -0.04 2.12 2.01 1acwA4 VAL 1 HG13 -0.00 0.07 -0.11 -0.04 0.97 0.89 1acwA4 VAL 1 HG23 0.00 -0.04 -0.42 -0.04 0.95 0.44 1acwA4 SER 2 H -0.00 0.07 0.08 -0.55 8.46 8.06 1acwA4 SER 2 HA 0.00 0.16 0.55 -0.75 4.49 4.45 1acwA4 SER 2 HB2 -0.00 0.12 0.12 -0.04 3.95 4.16 1acwA4 SER 2 HB3 -0.00 0.05 0.17 -0.04 3.93 4.10 1acwA4 CYS 3 H 0.00 0.19 0.14 -0.55 8.50 8.28 1acwA4 CYS 3 HA 0.01 0.23 0.86 -0.75 4.58 4.92 1acwA4 CYS 3 HB2 0.00 -0.01 0.14 -0.04 2.97 3.06 1acwA4 CYS 3 HB3 0.00 0.03 0.25 -0.04 2.97 3.22 1acwA4 GLU 4 H 0.01 -0.09 -0.30 -0.55 8.60 7.67 1acwA4 GLU 4 HA 0.01 0.29 0.88 -0.75 4.29 4.71 1acwA4 GLU 4 HB2 0.01 -0.10 0.07 -0.04 2.09 2.03 1acwA4 GLU 4 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1acwA4 GLU 4 HG2 0.01 0.13 -0.19 -0.04 2.34 2.25 1acwA4 GLU 4 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1acwA4 ASP 5 H 0.01 0.09 0.12 -0.55 8.40 8.07 1acwA4 ASP 5 HA 0.03 0.13 0.45 -0.75 4.63 4.48 1acwA4 ASP 5 HB2 0.00 0.01 0.13 -0.04 2.71 2.82 1acwA4 ASP 5 HB3 -0.00 0.02 0.03 -0.04 2.70 2.70 1acwA4 CYS 6 H 0.01 -0.06 -0.26 -0.55 8.50 7.65 1acwA4 CYS 6 HA 0.03 0.09 0.34 -0.75 4.58 4.29 1acwA4 CYS 6 HB2 0.01 0.06 0.07 -0.04 2.97 3.06 1acwA4 CYS 6 HB3 0.02 0.09 -0.08 -0.04 2.97 2.96 1acwA4 PRO 7 HA 0.02 -0.05 0.44 -0.51 4.44 4.34 1acwA4 PRO 7 HB2 0.01 0.08 -0.03 -0.04 2.28 2.30 1acwA4 PRO 7 HB3 0.01 0.13 0.11 -0.04 2.02 2.23 1acwA4 PRO 7 HG2 0.01 0.15 -0.12 -0.04 2.03 2.03 1acwA4 PRO 7 HG3 0.01 0.14 -0.19 -0.04 2.03 1.96 1acwA4 PRO 7 HD2 0.02 -0.21 -0.79 -0.04 3.68 2.67 1acwA4 PRO 7 HD3 0.02 0.22 -0.07 -0.04 3.65 3.77 1acwA4 GLU 8 H 0.03 0.50 -0.23 -0.55 8.60 8.36 1acwA4 GLU 8 HA 0.01 0.07 0.45 -0.75 4.29 4.07 1acwA4 GLU 8 HB2 0.04 0.19 0.20 -0.04 2.09 2.48 1acwA4 GLU 8 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.94 1acwA4 GLU 8 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 1acwA4 GLU 8 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1acwA4 HIS 9 H 0.12 0.51 -0.22 -0.55 8.41 8.28 1acwA4 HIS 9 HA 0.00 0.03 0.41 -0.75 4.63 4.31 1acwA4 HIS 9 HB2 0.00 0.07 0.16 -0.04 3.26 3.45 1acwA4 HIS 9 HB3 0.00 0.07 0.03 -0.04 3.20 3.26 1acwA4 HIS 9 HD2 0.00 0.01 -0.10 -0.04 6.97 6.84 1acwA4 HIS 9 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 1acwA4 CYS 10 H 0.06 0.17 -0.67 -0.55 8.50 7.52 1acwA4 CYS 10 HA 0.01 0.04 0.36 -0.75 4.58 4.24 1acwA4 CYS 10 HB2 0.04 0.12 0.01 -0.04 2.97 3.10 1acwA4 CYS 10 HB3 0.01 0.18 -0.56 -0.04 2.97 2.56 1acwA4 SER 11 H -0.00 0.32 -0.30 -0.55 8.46 7.93 1acwA4 SER 11 HA -0.02 0.06 0.46 -0.75 4.49 4.24 1acwA4 SER 11 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 1acwA4 SER 11 HB3 -0.00 0.07 0.21 -0.04 3.93 4.16 1acwA4 THR 12 H -0.09 0.28 -0.57 -0.55 8.28 7.36 1acwA4 THR 12 HA -0.08 -0.03 0.33 -0.75 4.39 3.86 1acwA4 THR 12 HB -0.21 0.10 0.05 -0.04 4.32 4.22 1acwA4 THR 12 HG23 -0.14 -0.03 -0.06 -0.04 1.22 0.95 1acwA4 GLN 13 H -0.06 0.29 -0.47 -0.55 8.47 7.68 1acwA4 GLN 13 HA -0.03 0.17 0.85 -0.75 4.36 4.60 1acwA4 GLN 13 HB2 -0.04 -0.01 0.02 -0.04 2.15 2.08 1acwA4 GLN 13 HB3 -0.02 -0.02 0.17 -0.04 2.02 2.12 1acwA4 GLN 13 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.30 1acwA4 GLN 13 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 1acwA4 GLN 13 HE21 -0.04 -0.00 -0.07 -0.04 6.97 6.82 1acwA4 GLN 13 HE22 -0.06 -0.02 -0.09 -0.04 7.69 7.47 1acwA4 LYS 14 H -0.02 0.58 -0.20 -0.55 8.42 8.22 1acwA4 LYS 14 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1acwA4 LYS 14 HB2 -0.01 0.03 -0.38 -0.04 1.87 1.46 1acwA4 LYS 14 HB3 -0.01 -0.07 0.29 -0.04 1.79 1.95 1acwA4 LYS 14 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 1acwA4 LYS 14 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.39 1acwA4 LYS 14 HD2 -0.01 0.04 0.06 -0.04 1.69 1.74 1acwA4 LYS 14 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1acwA4 LYS 14 HE2 -0.01 0.00 0.08 -0.04 2.99 3.03 1acwA4 LYS 14 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1acwA4 ALA 15 H -0.02 0.30 -0.15 -0.55 8.40 7.99 1acwA4 ALA 15 HA -0.00 0.09 0.94 -0.75 4.34 4.62 1acwA4 ALA 15 HB3 -0.00 -0.06 -0.20 -0.04 1.41 1.10 1acwA4 GLN 16 H 0.00 0.79 0.27 -0.55 8.47 8.99 1acwA4 GLN 16 HA 0.01 0.15 0.86 -0.75 4.36 4.61 1acwA4 GLN 16 HB2 0.00 0.03 -0.08 -0.04 2.15 2.06 1acwA4 GLN 16 HB3 0.00 -0.03 -0.08 -0.04 2.02 1.88 1acwA4 GLN 16 HG2 0.00 0.08 -0.04 -0.04 2.40 2.40 1acwA4 GLN 16 HG3 0.00 -0.01 -0.08 -0.04 2.39 2.26 1acwA4 GLN 16 HE21 0.00 -0.00 -0.21 -0.04 6.97 6.72 1acwA4 GLN 16 HE22 0.01 0.05 -0.28 -0.04 7.69 7.42 1acwA4 ALA 17 H 0.01 0.14 0.06 -0.55 8.40 8.06 1acwA4 ALA 17 HA 0.01 0.34 0.73 -0.75 4.34 4.67 1acwA4 ALA 17 HB3 0.02 0.01 -0.37 -0.04 1.41 1.04 1acwA4 LYS 18 H 0.01 0.69 0.15 -0.55 8.42 8.72 1acwA4 LYS 18 HA 0.01 0.06 0.55 -0.75 4.32 4.18 1acwA4 LYS 18 HB2 0.00 0.10 0.21 -0.04 1.87 2.15 1acwA4 LYS 18 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 1acwA4 LYS 18 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 1acwA4 LYS 18 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.34 1acwA4 LYS 18 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1acwA4 LYS 18 HD3 0.00 0.06 -0.01 -0.04 1.68 1.70 1acwA4 LYS 18 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1acwA4 LYS 18 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1acwA4 CYS 19 H 0.01 0.24 0.16 -0.55 8.50 8.36 1acwA4 CYS 19 HA 0.00 0.17 0.50 -0.75 4.58 4.50 1acwA4 CYS 19 HB2 0.00 0.03 -0.24 -0.04 2.97 2.72 1acwA4 CYS 19 HB3 0.01 0.02 -0.10 -0.04 2.97 2.86 1acwA4 ASP 20 H 0.00 0.77 0.19 -0.55 8.40 8.81 1acwA4 ASP 20 HA 0.00 0.09 0.75 -0.75 4.63 4.71 1acwA4 ASP 20 HB2 0.00 0.02 -0.30 -0.04 2.71 2.39 1acwA4 ASP 20 HB3 0.00 0.05 -0.02 -0.04 2.70 2.70 1acwA4 ASN 21 H 0.00 0.17 0.12 -0.55 8.53 8.27 1acwA4 ASN 21 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1acwA4 ASN 21 HB2 0.00 -0.05 -0.15 -0.04 2.88 2.64 1acwA4 ASN 21 HB3 0.00 0.16 0.12 -0.04 2.79 3.03 1acwA4 ASN 21 HD21 0.00 -0.03 0.05 -0.04 7.03 7.00 1acwA4 ASN 21 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1acwA4 ASP 22 H 0.00 0.02 -0.31 -0.55 8.40 7.56 1acwA4 ASP 22 HA -0.00 0.15 0.20 -0.75 4.63 4.22 1acwA4 ASP 22 HB2 -0.00 -0.13 -0.33 -0.04 2.71 2.22 1acwA4 ASP 22 HB3 -0.00 0.09 0.21 -0.04 2.70 2.97 1acwA4 LYS 23 H 0.00 0.12 -0.57 -0.55 8.42 7.42 1acwA4 LYS 23 HA 0.00 0.12 0.85 -0.75 4.32 4.54 1acwA4 LYS 23 HB2 0.00 0.26 0.12 -0.04 1.87 2.20 1acwA4 LYS 23 HB3 0.00 -0.07 -0.01 -0.04 1.79 1.67 1acwA4 LYS 23 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1acwA4 LYS 23 HG3 0.00 0.16 -0.33 -0.04 1.46 1.25 1acwA4 LYS 23 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.58 1acwA4 LYS 23 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1acwA4 LYS 23 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1acwA4 LYS 23 HE3 0.00 0.22 0.01 -0.04 2.99 3.19 1acwA4 CYS 24 H 0.00 0.19 -0.01 -0.55 8.50 8.13 1acwA4 CYS 24 HA 0.00 0.17 0.46 -0.75 4.58 4.46 1acwA4 CYS 24 HB2 0.00 0.02 -0.10 -0.04 2.97 2.85 1acwA4 CYS 24 HB3 0.00 -0.00 0.09 -0.04 2.97 3.02 1acwA4 VAL 25 H 0.01 0.66 0.06 -0.55 8.24 8.42 1acwA4 VAL 25 HA 0.01 0.13 0.80 -0.75 4.13 4.31 1acwA4 VAL 25 HB 0.00 0.02 -0.02 -0.04 2.12 2.09 1acwA4 VAL 25 HG13 0.00 -0.01 0.19 -0.04 0.97 1.11 1acwA4 VAL 25 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 1acwA4 CYS 26 H 0.01 0.20 0.08 -0.55 8.50 8.24 1acwA4 CYS 26 HA 0.02 0.11 0.61 -0.75 4.58 4.56 1acwA4 CYS 26 HB2 0.02 -0.02 0.07 -0.04 2.97 3.00 1acwA4 CYS 26 HB3 0.02 0.03 -0.09 -0.04 2.97 2.90 1acwA4 GLU 27 H 0.01 0.71 0.33 -0.55 8.60 9.10 1acwA4 GLU 27 HA 0.01 0.18 0.91 -0.75 4.29 4.63 1acwA4 GLU 27 HB2 0.00 0.06 0.04 -0.04 2.09 2.16 1acwA4 GLU 27 HB3 0.00 -0.03 -0.13 -0.04 1.99 1.80 1acwA4 GLU 27 HG2 0.00 0.05 0.32 -0.04 2.34 2.67 1acwA4 GLU 27 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.25 1acwA4 PRO 28 HA -0.00 0.09 0.52 -0.51 4.44 4.54 1acwA4 PRO 28 HB2 -0.00 0.14 -0.01 -0.04 2.28 2.36 1acwA4 PRO 28 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1acwA4 PRO 28 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1acwA4 PRO 28 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1acwA4 PRO 28 HD2 0.00 0.08 0.24 -0.04 3.68 3.97 1acwA4 PRO 28 HD3 0.01 0.18 0.18 -0.04 3.65 3.97 1acwA4 ILE 29 H -0.00 0.39 0.20 -0.55 8.25 8.28 1acwA4 ILE 29 HA -0.00 0.07 0.29 -0.75 4.18 3.79 1acwA4 ILE 29 HB -0.00 0.18 0.19 -0.04 1.89 2.22 1acwA4 ILE 29 HG12 -0.00 -0.04 0.06 -0.04 1.49 1.47 1acwA4 ILE 29 HG13 -0.00 -0.02 0.07 -0.04 1.21 1.22 1acwA4 ILE 29 HG23 -0.00 -0.03 0.13 -0.04 0.93 0.98 1acwA4 ILE 29 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86