============================================================================= 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 8.778 -3.421 -12.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA23 VAL 1 HA -0.00 -0.10 0.20 -0.75 4.13 3.48 1acwA23 VAL 1 HB -0.00 -0.05 -0.02 -0.04 2.12 2.01 1acwA23 VAL 1 HG13 -0.00 0.06 0.08 -0.04 0.97 1.06 1acwA23 VAL 1 HG23 0.00 -0.05 -0.45 -0.04 0.95 0.41 1acwA23 SER 2 H -0.00 0.06 0.11 -0.55 8.46 8.08 1acwA23 SER 2 HA 0.00 0.23 0.69 -0.75 4.49 4.66 1acwA23 SER 2 HB2 0.00 0.15 0.10 -0.04 3.95 4.15 1acwA23 SER 2 HB3 -0.00 0.03 0.18 -0.04 3.93 4.09 1acwA23 CYS 3 H 0.00 0.23 0.10 -0.55 8.50 8.29 1acwA23 CYS 3 HA 0.01 0.16 0.67 -0.75 4.58 4.66 1acwA23 CYS 3 HB2 0.00 0.02 0.14 -0.04 2.97 3.09 1acwA23 CYS 3 HB3 0.00 0.05 0.19 -0.04 2.97 3.17 1acwA23 GLU 4 H 0.01 -0.07 -0.60 -0.55 8.60 7.39 1acwA23 GLU 4 HA 0.01 0.29 0.87 -0.75 4.29 4.70 1acwA23 GLU 4 HB2 0.01 -0.10 0.06 -0.04 2.09 2.01 1acwA23 GLU 4 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1acwA23 GLU 4 HG2 0.01 -0.05 -0.51 -0.04 2.34 1.75 1acwA23 GLU 4 HG3 0.00 0.02 -0.07 -0.04 2.34 2.26 1acwA23 ASP 5 H 0.01 0.05 0.07 -0.55 8.40 7.98 1acwA23 ASP 5 HA 0.03 0.14 0.47 -0.75 4.63 4.51 1acwA23 ASP 5 HB2 -0.01 0.08 -0.02 -0.04 2.71 2.72 1acwA23 ASP 5 HB3 0.00 0.07 0.09 -0.04 2.70 2.82 1acwA23 CYS 6 H 0.01 0.07 -0.12 -0.55 8.50 7.91 1acwA23 CYS 6 HA 0.03 0.09 0.36 -0.75 4.58 4.31 1acwA23 CYS 6 HB2 0.01 0.00 0.06 -0.04 2.97 3.00 1acwA23 CYS 6 HB3 0.01 0.11 0.05 -0.04 2.97 3.10 1acwA23 PRO 7 HA 0.02 0.01 0.37 -0.51 4.44 4.33 1acwA23 PRO 7 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 1acwA23 PRO 7 HB3 0.01 0.16 0.06 -0.04 2.02 2.21 1acwA23 PRO 7 HG2 0.01 0.15 -0.21 -0.04 2.03 1.94 1acwA23 PRO 7 HG3 0.01 0.14 -0.28 -0.04 2.03 1.86 1acwA23 PRO 7 HD2 0.02 -0.20 -0.87 -0.04 3.68 2.58 1acwA23 PRO 7 HD3 0.02 0.18 -0.11 -0.04 3.65 3.69 1acwA23 GLU 8 H 0.03 0.43 -0.35 -0.55 8.60 8.17 1acwA23 GLU 8 HA 0.02 0.06 0.43 -0.75 4.29 4.04 1acwA23 GLU 8 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 1acwA23 GLU 8 HB3 0.05 -0.02 0.20 -0.04 1.99 2.18 1acwA23 GLU 8 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1acwA23 GLU 8 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1acwA23 HIS 9 H 0.12 0.55 -0.19 -0.55 8.41 8.35 1acwA23 HIS 9 HA 0.00 0.03 0.40 -0.75 4.63 4.31 1acwA23 HIS 9 HB2 0.00 0.09 0.14 -0.04 3.26 3.46 1acwA23 HIS 9 HB3 0.00 0.07 0.01 -0.04 3.20 3.24 1acwA23 HIS 9 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 1acwA23 HIS 9 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1acwA23 CYS 10 H 0.06 0.18 -0.68 -0.55 8.50 7.51 1acwA23 CYS 10 HA 0.00 0.04 0.37 -0.75 4.58 4.24 1acwA23 CYS 10 HB2 0.03 0.07 0.09 -0.04 2.97 3.11 1acwA23 CYS 10 HB3 0.01 0.09 -0.38 -0.04 2.97 2.64 1acwA23 SER 11 H -0.01 0.39 -0.32 -0.55 8.46 7.98 1acwA23 SER 11 HA -0.02 0.08 0.40 -0.75 4.49 4.20 1acwA23 SER 11 HB2 -0.00 0.05 0.19 -0.04 3.95 4.15 1acwA23 SER 11 HB3 -0.02 0.06 0.07 -0.04 3.93 4.00 1acwA23 THR 12 H -0.09 0.27 -0.54 -0.55 8.28 7.37 1acwA23 THR 12 HA -0.08 -0.02 0.33 -0.75 4.39 3.87 1acwA23 THR 12 HB -0.24 0.12 0.08 -0.04 4.32 4.24 1acwA23 THR 12 HG23 -0.15 -0.03 -0.05 -0.04 1.22 0.95 1acwA23 GLN 13 H -0.07 0.28 -0.44 -0.55 8.47 7.69 1acwA23 GLN 13 HA -0.03 0.18 0.86 -0.75 4.36 4.61 1acwA23 GLN 13 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.10 1acwA23 GLN 13 HB3 -0.02 -0.06 0.19 -0.04 2.02 2.09 1acwA23 GLN 13 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 1acwA23 GLN 13 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 1acwA23 GLN 13 HE21 -0.04 0.12 -0.02 -0.04 6.97 6.99 1acwA23 GLN 13 HE22 -0.05 -0.05 -0.11 -0.04 7.69 7.44 1acwA23 LYS 14 H -0.03 0.57 -0.25 -0.55 8.42 8.16 1acwA23 LYS 14 HA -0.01 0.04 0.35 -0.75 4.32 3.94 1acwA23 LYS 14 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.98 1acwA23 LYS 14 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1acwA23 LYS 14 HG2 -0.01 -0.08 -0.74 -0.04 1.46 0.58 1acwA23 LYS 14 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1acwA23 LYS 14 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1acwA23 LYS 14 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1acwA23 LYS 14 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.98 1acwA23 LYS 14 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1acwA23 ALA 15 H -0.02 0.33 -0.31 -0.55 8.40 7.85 1acwA23 ALA 15 HA -0.00 0.08 0.79 -0.75 4.34 4.45 1acwA23 ALA 15 HB3 -0.00 -0.07 -0.08 -0.04 1.41 1.22 1acwA23 GLN 16 H 0.00 0.77 0.20 -0.55 8.47 8.89 1acwA23 GLN 16 HA 0.00 0.12 0.83 -0.75 4.36 4.57 1acwA23 GLN 16 HB2 0.00 -0.03 -0.05 -0.04 2.15 2.03 1acwA23 GLN 16 HB3 0.00 0.05 -0.11 -0.04 2.02 1.92 1acwA23 GLN 16 HG2 0.00 0.06 0.28 -0.04 2.40 2.70 1acwA23 GLN 16 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 1acwA23 GLN 16 HE21 -0.00 -0.05 -0.06 -0.04 6.97 6.82 1acwA23 GLN 16 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.63 1acwA23 ALA 17 H 0.01 0.18 0.04 -0.55 8.40 8.09 1acwA23 ALA 17 HA 0.01 0.27 0.75 -0.75 4.34 4.62 1acwA23 ALA 17 HB3 0.02 -0.01 -0.29 -0.04 1.41 1.09 1acwA23 LYS 18 H 0.01 0.64 0.15 -0.55 8.42 8.66 1acwA23 LYS 18 HA 0.00 0.14 0.75 -0.75 4.32 4.47 1acwA23 LYS 18 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 1acwA23 LYS 18 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 1acwA23 LYS 18 HG2 0.00 0.18 0.19 -0.04 1.46 1.80 1acwA23 LYS 18 HG3 0.00 -0.26 0.36 -0.04 1.46 1.52 1acwA23 LYS 18 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1acwA23 LYS 18 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1acwA23 LYS 18 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1acwA23 LYS 18 HE3 0.00 -0.04 0.11 -0.04 2.99 3.02 1acwA23 CYS 19 H 0.01 0.26 0.06 -0.55 8.50 8.27 1acwA23 CYS 19 HA 0.00 0.09 0.40 -0.75 4.58 4.32 1acwA23 CYS 19 HB2 0.01 -0.02 -0.03 -0.04 2.97 2.88 1acwA23 CYS 19 HB3 0.00 0.03 0.17 -0.04 2.97 3.13 1acwA23 ASP 20 H 0.00 0.95 0.23 -0.55 8.40 9.03 1acwA23 ASP 20 HA 0.00 0.07 0.79 -0.75 4.63 4.74 1acwA23 ASP 20 HB2 0.00 0.10 0.01 -0.04 2.71 2.78 1acwA23 ASP 20 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.61 1acwA23 ASN 21 H 0.00 0.16 0.12 -0.55 8.53 8.27 1acwA23 ASN 21 HA 0.00 0.03 0.33 -0.75 4.76 4.36 1acwA23 ASN 21 HB2 0.00 -0.05 -0.27 -0.04 2.88 2.52 1acwA23 ASN 21 HB3 0.00 0.12 0.22 -0.04 2.79 3.10 1acwA23 ASN 21 HD21 0.00 0.04 0.09 -0.04 7.03 7.13 1acwA23 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1acwA23 ASP 22 H 0.00 0.01 -0.25 -0.55 8.40 7.61 1acwA23 ASP 22 HA 0.00 0.06 0.20 -0.75 4.63 4.13 1acwA23 ASP 22 HB2 0.00 -0.13 -0.23 -0.04 2.71 2.31 1acwA23 ASP 22 HB3 -0.00 0.14 0.14 -0.04 2.70 2.95 1acwA23 LYS 23 H 0.00 0.13 -0.77 -0.55 8.42 7.22 1acwA23 LYS 23 HA 0.00 0.12 0.81 -0.75 4.32 4.49 1acwA23 LYS 23 HB2 0.00 0.04 -0.06 -0.04 1.87 1.81 1acwA23 LYS 23 HB3 0.00 0.24 0.11 -0.04 1.79 2.10 1acwA23 LYS 23 HG2 0.00 -0.01 -0.42 -0.04 1.46 1.00 1acwA23 LYS 23 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 1acwA23 LYS 23 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1acwA23 LYS 23 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 1acwA23 LYS 23 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1acwA23 LYS 23 HE3 0.00 0.13 0.01 -0.04 2.99 3.10 1acwA23 CYS 24 H 0.00 0.20 -0.00 -0.55 8.50 8.15 1acwA23 CYS 24 HA 0.01 0.27 0.64 -0.75 4.58 4.74 1acwA23 CYS 24 HB2 0.01 0.02 -0.18 -0.04 2.97 2.78 1acwA23 CYS 24 HB3 0.01 -0.00 0.02 -0.04 2.97 2.96 1acwA23 VAL 25 H 0.01 0.58 0.09 -0.55 8.24 8.37 1acwA23 VAL 25 HA 0.01 0.16 0.80 -0.75 4.13 4.34 1acwA23 VAL 25 HB 0.00 -0.06 0.21 -0.04 2.12 2.24 1acwA23 VAL 25 HG13 0.00 0.02 -0.08 -0.04 0.97 0.88 1acwA23 VAL 25 HG23 0.00 0.06 -0.08 -0.04 0.95 0.89 1acwA23 CYS 26 H 0.01 0.22 0.01 -0.55 8.50 8.20 1acwA23 CYS 26 HA 0.02 -0.06 0.35 -0.75 4.58 4.13 1acwA23 CYS 26 HB2 0.02 0.00 0.07 -0.04 2.97 3.03 1acwA23 CYS 26 HB3 0.02 0.04 -0.07 -0.04 2.97 2.92 1acwA23 GLU 27 H 0.01 0.44 0.07 -0.55 8.60 8.57 1acwA23 GLU 27 HA 0.01 0.18 0.87 -0.75 4.29 4.59 1acwA23 GLU 27 HB2 0.00 -0.04 0.04 -0.04 2.09 2.06 1acwA23 GLU 27 HB3 0.00 0.17 0.30 -0.04 1.99 2.43 1acwA23 GLU 27 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 1acwA23 GLU 27 HG3 0.00 0.04 -0.36 -0.04 2.34 1.98 1acwA23 PRO 28 HA 0.00 0.05 0.46 -0.51 4.44 4.44 1acwA23 PRO 28 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 1acwA23 PRO 28 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1acwA23 PRO 28 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1acwA23 PRO 28 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1acwA23 PRO 28 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 1acwA23 PRO 28 HD3 0.01 0.34 0.15 -0.04 3.65 4.11 1acwA23 ILE 29 H -0.00 0.24 0.08 -0.55 8.25 8.02 1acwA23 ILE 29 HA -0.00 0.08 0.25 -0.75 4.18 3.76 1acwA23 ILE 29 HB -0.00 0.34 0.17 -0.04 1.89 2.36 1acwA23 ILE 29 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.45 1acwA23 ILE 29 HG13 -0.00 -0.04 0.08 -0.04 1.21 1.20 1acwA23 ILE 29 HG23 -0.01 -0.02 0.04 -0.04 0.93 0.90 1acwA23 ILE 29 HD13 -0.00 0.02 0.07 -0.04 0.88 0.92