============================================================================= 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 8.962 -2.721 -13.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA7 VAL 1 HA -0.00 -0.09 0.21 -0.75 4.13 3.49 1acwA7 VAL 1 HB 0.00 -0.08 0.05 -0.04 2.12 2.05 1acwA7 VAL 1 HG13 -0.00 0.05 0.12 -0.04 0.97 1.09 1acwA7 VAL 1 HG23 0.00 -0.04 -0.38 -0.04 0.95 0.49 1acwA7 SER 2 H 0.00 0.07 0.11 -0.55 8.46 8.09 1acwA7 SER 2 HA 0.00 0.16 0.56 -0.75 4.49 4.46 1acwA7 SER 2 HB2 0.00 0.14 0.13 -0.04 3.95 4.18 1acwA7 SER 2 HB3 0.00 0.04 0.18 -0.04 3.93 4.10 1acwA7 CYS 3 H 0.00 0.20 0.13 -0.55 8.50 8.29 1acwA7 CYS 3 HA 0.01 0.19 0.82 -0.75 4.58 4.85 1acwA7 CYS 3 HB2 0.00 0.02 0.09 -0.04 2.97 3.04 1acwA7 CYS 3 HB3 0.00 0.03 0.18 -0.04 2.97 3.14 1acwA7 GLU 4 H 0.01 -0.12 -0.17 -0.55 8.60 7.77 1acwA7 GLU 4 HA 0.01 0.29 0.84 -0.75 4.29 4.67 1acwA7 GLU 4 HB2 0.01 0.07 0.01 -0.04 2.09 2.13 1acwA7 GLU 4 HB3 0.01 0.11 -0.07 -0.04 1.99 1.99 1acwA7 GLU 4 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 1acwA7 GLU 4 HG3 0.01 -0.34 0.16 -0.04 2.34 2.13 1acwA7 ASP 5 H 0.01 -0.02 0.09 -0.55 8.40 7.94 1acwA7 ASP 5 HA 0.03 0.15 0.51 -0.75 4.63 4.56 1acwA7 ASP 5 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 1acwA7 ASP 5 HB3 0.01 0.09 0.04 -0.04 2.70 2.79 1acwA7 CYS 6 H 0.02 -0.00 -0.16 -0.55 8.50 7.81 1acwA7 CYS 6 HA 0.04 0.10 0.31 -0.75 4.58 4.27 1acwA7 CYS 6 HB2 0.01 0.04 0.04 -0.04 2.97 3.03 1acwA7 CYS 6 HB3 0.01 0.03 -0.01 -0.04 2.97 2.96 1acwA7 PRO 7 HA 0.02 0.07 0.32 -0.51 4.44 4.34 1acwA7 PRO 7 HB2 0.01 0.09 -0.07 -0.04 2.28 2.27 1acwA7 PRO 7 HB3 0.01 0.06 -0.00 -0.04 2.02 2.04 1acwA7 PRO 7 HG2 0.01 0.14 -0.14 -0.04 2.03 2.00 1acwA7 PRO 7 HG3 0.01 0.22 -0.32 -0.04 2.03 1.90 1acwA7 PRO 7 HD2 0.02 -0.26 -1.00 -0.04 3.68 2.40 1acwA7 PRO 7 HD3 0.02 0.14 -0.24 -0.04 3.65 3.53 1acwA7 GLU 8 H 0.03 0.34 -0.45 -0.55 8.60 7.97 1acwA7 GLU 8 HA 0.01 0.05 0.43 -0.75 4.29 4.02 1acwA7 GLU 8 HB2 0.04 0.01 0.32 -0.04 2.09 2.42 1acwA7 GLU 8 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 1acwA7 GLU 8 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 1acwA7 GLU 8 HG3 0.02 0.07 0.09 -0.04 2.34 2.47 1acwA7 HIS 9 H 0.12 0.60 -0.10 -0.55 8.41 8.49 1acwA7 HIS 9 HA 0.00 0.04 0.42 -0.75 4.63 4.33 1acwA7 HIS 9 HB2 0.00 -0.02 0.10 -0.04 3.26 3.30 1acwA7 HIS 9 HB3 0.00 0.09 0.01 -0.04 3.20 3.26 1acwA7 HIS 9 HD2 0.00 0.02 -0.11 -0.04 6.97 6.84 1acwA7 HIS 9 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1acwA7 CYS 10 H 0.05 0.12 -0.76 -0.55 8.50 7.37 1acwA7 CYS 10 HA 0.00 0.01 0.30 -0.75 4.58 4.14 1acwA7 CYS 10 HB2 0.03 0.07 0.12 -0.04 2.97 3.15 1acwA7 CYS 10 HB3 0.01 0.16 -0.07 -0.04 2.97 3.02 1acwA7 SER 11 H -0.02 0.50 -0.24 -0.55 8.46 8.15 1acwA7 SER 11 HA -0.03 0.03 0.42 -0.75 4.49 4.16 1acwA7 SER 11 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 1acwA7 SER 11 HB3 -0.01 0.04 0.16 -0.04 3.93 4.08 1acwA7 THR 12 H -0.12 0.26 -0.40 -0.55 8.28 7.47 1acwA7 THR 12 HA -0.10 -0.03 0.33 -0.75 4.39 3.84 1acwA7 THR 12 HB -0.44 0.23 0.08 -0.04 4.32 4.14 1acwA7 THR 12 HG23 -0.19 -0.03 -0.04 -0.04 1.22 0.92 1acwA7 GLN 13 H -0.11 0.27 -0.58 -0.55 8.47 7.51 1acwA7 GLN 13 HA -0.05 0.18 0.86 -0.75 4.36 4.59 1acwA7 GLN 13 HB2 -0.03 0.00 0.12 -0.04 2.15 2.20 1acwA7 GLN 13 HB3 -0.06 -0.02 -0.08 -0.04 2.02 1.82 1acwA7 GLN 13 HG2 -0.05 0.13 -0.04 -0.04 2.40 2.41 1acwA7 GLN 13 HG3 -0.02 -0.09 0.02 -0.04 2.39 2.26 1acwA7 GLN 13 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1acwA7 GLN 13 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 1acwA7 LYS 14 H -0.04 0.56 -0.13 -0.55 8.42 8.26 1acwA7 LYS 14 HA -0.02 -0.01 0.34 -0.75 4.32 3.88 1acwA7 LYS 14 HB2 -0.01 -0.07 0.19 -0.04 1.87 1.94 1acwA7 LYS 14 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 1acwA7 LYS 14 HG2 -0.02 -0.12 -0.72 -0.04 1.46 0.56 1acwA7 LYS 14 HG3 -0.01 0.14 0.05 -0.04 1.46 1.59 1acwA7 LYS 14 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.52 1acwA7 LYS 14 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1acwA7 LYS 14 HE2 -0.01 -0.01 0.10 -0.04 2.99 3.02 1acwA7 LYS 14 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 1acwA7 ALA 15 H -0.03 0.46 -0.29 -0.55 8.40 8.00 1acwA7 ALA 15 HA -0.01 0.10 0.85 -0.75 4.34 4.52 1acwA7 ALA 15 HB3 -0.01 -0.08 -0.27 -0.04 1.41 1.01 1acwA7 GLN 16 H 0.00 0.57 0.26 -0.55 8.47 8.75 1acwA7 GLN 16 HA 0.00 0.11 0.75 -0.75 4.36 4.47 1acwA7 GLN 16 HB2 0.00 0.00 0.20 -0.04 2.15 2.32 1acwA7 GLN 16 HB3 0.00 -0.02 -0.02 -0.04 2.02 1.95 1acwA7 GLN 16 HG2 -0.00 0.08 -0.05 -0.04 2.40 2.39 1acwA7 GLN 16 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 1acwA7 GLN 16 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1acwA7 GLN 16 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1acwA7 ALA 17 H 0.00 0.21 0.07 -0.55 8.40 8.15 1acwA7 ALA 17 HA 0.01 0.29 0.46 -0.75 4.34 4.35 1acwA7 ALA 17 HB3 0.01 -0.00 -0.19 -0.04 1.41 1.19 1acwA7 LYS 18 H 0.01 0.52 0.09 -0.55 8.42 8.48 1acwA7 LYS 18 HA 0.00 0.17 0.79 -0.75 4.32 4.54 1acwA7 LYS 18 HB2 0.00 0.07 0.02 -0.04 1.87 1.92 1acwA7 LYS 18 HB3 0.00 -0.02 0.24 -0.04 1.79 1.98 1acwA7 LYS 18 HG2 0.00 -0.00 -0.25 -0.04 1.46 1.16 1acwA7 LYS 18 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 1acwA7 LYS 18 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1acwA7 LYS 18 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1acwA7 LYS 18 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1acwA7 LYS 18 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1acwA7 CYS 19 H 0.00 0.27 0.03 -0.55 8.50 8.25 1acwA7 CYS 19 HA 0.00 0.07 0.40 -0.75 4.58 4.30 1acwA7 CYS 19 HB2 0.01 -0.05 0.01 -0.04 2.97 2.90 1acwA7 CYS 19 HB3 0.00 0.04 0.17 -0.04 2.97 3.15 1acwA7 ASP 20 H 0.00 0.80 0.20 -0.55 8.40 8.85 1acwA7 ASP 20 HA 0.00 0.06 0.69 -0.75 4.63 4.63 1acwA7 ASP 20 HB2 0.00 -0.04 0.02 -0.04 2.71 2.65 1acwA7 ASP 20 HB3 0.00 0.03 -0.30 -0.04 2.70 2.39 1acwA7 ASN 21 H 0.00 0.16 0.12 -0.55 8.53 8.26 1acwA7 ASN 21 HA 0.00 0.02 0.32 -0.75 4.76 4.35 1acwA7 ASN 21 HB2 0.00 -0.05 -0.20 -0.04 2.88 2.58 1acwA7 ASN 21 HB3 0.00 0.14 0.15 -0.04 2.79 3.05 1acwA7 ASN 21 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1acwA7 ASN 21 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1acwA7 ASP 22 H 0.00 -0.01 -0.33 -0.55 8.40 7.52 1acwA7 ASP 22 HA 0.00 0.00 0.18 -0.75 4.63 4.06 1acwA7 ASP 22 HB2 0.00 -0.12 -0.21 -0.04 2.71 2.34 1acwA7 ASP 22 HB3 0.00 0.18 0.15 -0.04 2.70 2.99 1acwA7 LYS 23 H 0.00 0.10 -0.53 -0.55 8.42 7.44 1acwA7 LYS 23 HA 0.00 0.07 0.72 -0.75 4.32 4.36 1acwA7 LYS 23 HB2 0.00 0.15 -0.09 -0.04 1.87 1.89 1acwA7 LYS 23 HB3 0.00 -0.06 -0.03 -0.04 1.79 1.66 1acwA7 LYS 23 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 1acwA7 LYS 23 HG3 0.00 0.15 0.15 -0.04 1.46 1.72 1acwA7 LYS 23 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1acwA7 LYS 23 HD3 0.00 -0.09 -0.00 -0.04 1.68 1.55 1acwA7 LYS 23 HE2 0.00 0.20 -0.25 -0.04 2.99 2.90 1acwA7 LYS 23 HE3 0.00 -0.08 0.02 -0.04 2.99 2.88 1acwA7 CYS 24 H 0.00 0.16 0.03 -0.55 8.50 8.14 1acwA7 CYS 24 HA 0.01 0.13 0.39 -0.75 4.58 4.36 1acwA7 CYS 24 HB2 0.01 0.09 -0.02 -0.04 2.97 3.00 1acwA7 CYS 24 HB3 0.01 -0.00 0.05 -0.04 2.97 2.99 1acwA7 VAL 25 H 0.01 0.30 -0.02 -0.55 8.24 7.98 1acwA7 VAL 25 HA 0.01 0.20 0.83 -0.75 4.13 4.41 1acwA7 VAL 25 HB 0.01 -0.11 0.29 -0.04 2.12 2.27 1acwA7 VAL 25 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1acwA7 VAL 25 HG23 0.00 0.10 -0.05 -0.04 0.95 0.96 1acwA7 CYS 26 H 0.01 0.24 -0.10 -0.55 8.50 8.10 1acwA7 CYS 26 HA 0.02 0.03 0.32 -0.75 4.58 4.20 1acwA7 CYS 26 HB2 0.03 -0.07 -0.12 -0.04 2.97 2.77 1acwA7 CYS 26 HB3 0.03 0.02 0.06 -0.04 2.97 3.04 1acwA7 GLU 27 H 0.01 0.53 0.05 -0.55 8.60 8.64 1acwA7 GLU 27 HA 0.01 0.21 0.87 -0.75 4.29 4.62 1acwA7 GLU 27 HB2 0.01 -0.00 -0.04 -0.04 2.09 2.01 1acwA7 GLU 27 HB3 0.00 0.02 0.24 -0.04 1.99 2.22 1acwA7 GLU 27 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.22 1acwA7 GLU 27 HG3 0.00 -0.04 -0.33 -0.04 2.34 1.93 1acwA7 PRO 28 HA -0.00 0.10 0.47 -0.51 4.44 4.49 1acwA7 PRO 28 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1acwA7 PRO 28 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1acwA7 PRO 28 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 1acwA7 PRO 28 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1acwA7 PRO 28 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 1acwA7 PRO 28 HD3 0.02 0.30 -0.00 -0.04 3.65 3.92 1acwA7 ILE 29 H -0.01 0.35 0.10 -0.55 8.25 8.15 1acwA7 ILE 29 HA -0.00 0.16 0.62 -0.75 4.18 4.20 1acwA7 ILE 29 HB -0.00 0.16 0.17 -0.04 1.89 2.17 1acwA7 ILE 29 HG12 -0.00 -0.06 -0.00 -0.04 1.49 1.39 1acwA7 ILE 29 HG13 -0.00 -0.02 -0.34 -0.04 1.21 0.81 1acwA7 ILE 29 HG23 -0.00 -0.02 0.05 -0.04 0.93 0.92 1acwA7 ILE 29 HD13 -0.00 0.00 0.21 -0.04 0.88 1.05