============================================================================= 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 9.320 -4.085 -11.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA22 VAL 1 HA -0.00 -0.05 0.17 -0.75 4.13 3.49 1acwA22 VAL 1 HB 0.00 0.03 -0.12 -0.04 2.12 1.99 1acwA22 VAL 1 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 1acwA22 VAL 1 HG23 0.00 -0.04 -0.32 -0.04 0.95 0.55 1acwA22 SER 2 H -0.00 0.07 0.08 -0.55 8.46 8.07 1acwA22 SER 2 HA 0.00 0.16 0.53 -0.75 4.49 4.43 1acwA22 SER 2 HB2 0.00 0.15 0.13 -0.04 3.95 4.19 1acwA22 SER 2 HB3 0.00 0.02 0.18 -0.04 3.93 4.10 1acwA22 CYS 3 H 0.01 0.19 0.15 -0.55 8.50 8.30 1acwA22 CYS 3 HA 0.01 0.22 0.84 -0.75 4.58 4.90 1acwA22 CYS 3 HB2 0.01 -0.01 0.14 -0.04 2.97 3.07 1acwA22 CYS 3 HB3 0.01 0.05 0.23 -0.04 2.97 3.22 1acwA22 GLU 4 H 0.01 -0.11 -0.36 -0.55 8.60 7.60 1acwA22 GLU 4 HA 0.01 0.30 0.87 -0.75 4.29 4.72 1acwA22 GLU 4 HB2 0.01 -0.14 0.13 -0.04 2.09 2.05 1acwA22 GLU 4 HB3 0.01 0.08 0.02 -0.04 1.99 2.07 1acwA22 GLU 4 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 1acwA22 GLU 4 HG3 0.01 0.26 -0.32 -0.04 2.34 2.24 1acwA22 ASP 5 H 0.02 0.08 0.12 -0.55 8.40 8.08 1acwA22 ASP 5 HA 0.07 0.15 0.50 -0.75 4.63 4.59 1acwA22 ASP 5 HB2 0.03 0.01 0.13 -0.04 2.71 2.85 1acwA22 ASP 5 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 1acwA22 CYS 6 H 0.02 -0.05 -0.17 -0.55 8.50 7.76 1acwA22 CYS 6 HA 0.03 0.08 0.34 -0.75 4.58 4.28 1acwA22 CYS 6 HB2 0.01 -0.02 0.12 -0.04 2.97 3.04 1acwA22 CYS 6 HB3 0.02 0.11 -0.00 -0.04 2.97 3.06 1acwA22 PRO 7 HA 0.02 -0.05 0.43 -0.51 4.44 4.33 1acwA22 PRO 7 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 1acwA22 PRO 7 HB3 0.01 0.16 0.09 -0.04 2.02 2.25 1acwA22 PRO 7 HG2 0.02 0.17 -0.23 -0.04 2.03 1.95 1acwA22 PRO 7 HG3 0.01 0.12 -0.23 -0.04 2.03 1.89 1acwA22 PRO 7 HD2 0.03 -0.24 -0.88 -0.04 3.68 2.54 1acwA22 PRO 7 HD3 0.02 0.27 -0.06 -0.04 3.65 3.84 1acwA22 GLU 8 H 0.04 0.37 -0.37 -0.55 8.60 8.08 1acwA22 GLU 8 HA 0.00 0.06 0.44 -0.75 4.29 4.04 1acwA22 GLU 8 HB2 0.01 0.04 0.12 -0.04 2.09 2.23 1acwA22 GLU 8 HB3 0.05 -0.07 0.27 -0.04 1.99 2.20 1acwA22 GLU 8 HG2 -0.05 -0.02 -0.06 -0.04 2.34 2.17 1acwA22 GLU 8 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 1acwA22 HIS 9 H 0.14 0.67 -0.11 -0.55 8.41 8.57 1acwA22 HIS 9 HA 0.00 0.03 0.41 -0.75 4.63 4.32 1acwA22 HIS 9 HB2 0.00 0.22 0.16 -0.04 3.26 3.60 1acwA22 HIS 9 HB3 0.00 0.00 -0.04 -0.04 3.20 3.11 1acwA22 HIS 9 HD2 0.00 -0.04 0.02 -0.04 6.97 6.91 1acwA22 HIS 9 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 1acwA22 CYS 10 H 0.07 0.16 -0.72 -0.55 8.50 7.45 1acwA22 CYS 10 HA 0.04 0.04 0.35 -0.75 4.58 4.26 1acwA22 CYS 10 HB2 0.03 0.11 0.06 -0.04 2.97 3.14 1acwA22 CYS 10 HB3 0.02 0.19 -0.41 -0.04 2.97 2.73 1acwA22 SER 11 H 0.01 0.37 -0.28 -0.55 8.46 8.01 1acwA22 SER 11 HA -0.00 0.08 0.43 -0.75 4.49 4.24 1acwA22 SER 11 HB2 -0.01 0.07 0.21 -0.04 3.95 4.18 1acwA22 SER 11 HB3 -0.03 0.05 0.07 -0.04 3.93 3.99 1acwA22 THR 12 H -0.04 0.27 -0.54 -0.55 8.28 7.43 1acwA22 THR 12 HA -0.05 -0.02 0.33 -0.75 4.39 3.89 1acwA22 THR 12 HB -0.01 0.13 0.07 -0.04 4.32 4.46 1acwA22 THR 12 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 1acwA22 GLN 13 H 0.00 0.28 -0.44 -0.55 8.47 7.77 1acwA22 GLN 13 HA -0.00 0.19 0.86 -0.75 4.36 4.65 1acwA22 GLN 13 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 1acwA22 GLN 13 HB3 0.01 -0.04 0.15 -0.04 2.02 2.10 1acwA22 GLN 13 HG2 0.00 0.05 0.06 -0.04 2.40 2.47 1acwA22 GLN 13 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 1acwA22 GLN 13 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 1acwA22 GLN 13 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1acwA22 LYS 14 H -0.01 0.60 -0.21 -0.55 8.42 8.25 1acwA22 LYS 14 HA -0.00 0.02 0.35 -0.75 4.32 3.93 1acwA22 LYS 14 HB2 -0.00 -0.01 -0.40 -0.04 1.87 1.42 1acwA22 LYS 14 HB3 0.00 -0.06 0.28 -0.04 1.79 1.97 1acwA22 LYS 14 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.46 1acwA22 LYS 14 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 1acwA22 LYS 14 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1acwA22 LYS 14 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1acwA22 LYS 14 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1acwA22 LYS 14 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 1acwA22 ALA 15 H 0.00 0.34 -0.22 -0.55 8.40 7.98 1acwA22 ALA 15 HA 0.01 0.29 0.91 -0.75 4.34 4.79 1acwA22 ALA 15 HB3 0.01 -0.08 -0.25 -0.04 1.41 1.05 1acwA22 GLN 16 H 0.01 0.55 0.20 -0.55 8.47 8.69 1acwA22 GLN 16 HA 0.01 0.14 0.84 -0.75 4.36 4.60 1acwA22 GLN 16 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 1acwA22 GLN 16 HB3 0.01 -0.03 -0.07 -0.04 2.02 1.89 1acwA22 GLN 16 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.25 1acwA22 GLN 16 HG3 0.00 0.05 -0.58 -0.04 2.39 1.82 1acwA22 GLN 16 HE21 0.00 0.09 -0.06 -0.04 6.97 6.95 1acwA22 GLN 16 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.58 1acwA22 ALA 17 H 0.01 0.16 0.02 -0.55 8.40 8.05 1acwA22 ALA 17 HA 0.01 0.21 0.28 -0.75 4.34 4.09 1acwA22 ALA 17 HB3 0.02 0.01 -0.30 -0.04 1.41 1.10 1acwA22 LYS 18 H 0.01 0.74 0.07 -0.55 8.42 8.68 1acwA22 LYS 18 HA 0.00 0.09 0.56 -0.75 4.32 4.23 1acwA22 LYS 18 HB2 0.00 0.09 0.11 -0.04 1.87 2.04 1acwA22 LYS 18 HB3 0.00 -0.03 0.25 -0.04 1.79 1.98 1acwA22 LYS 18 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1acwA22 LYS 18 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1acwA22 LYS 18 HD2 0.00 -0.00 -0.22 -0.04 1.69 1.43 1acwA22 LYS 18 HD3 0.00 -0.00 -0.12 -0.04 1.68 1.51 1acwA22 LYS 18 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1acwA22 LYS 18 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1acwA22 CYS 19 H 0.01 0.28 0.12 -0.55 8.50 8.36 1acwA22 CYS 19 HA 0.00 0.09 0.29 -0.75 4.58 4.21 1acwA22 CYS 19 HB2 0.00 0.03 -0.25 -0.04 2.97 2.72 1acwA22 CYS 19 HB3 0.01 0.03 -0.14 -0.04 2.97 2.83 1acwA22 ASP 20 H 0.00 0.43 0.09 -0.55 8.40 8.38 1acwA22 ASP 20 HA 0.00 0.05 0.72 -0.75 4.63 4.65 1acwA22 ASP 20 HB2 0.00 -0.02 -0.02 -0.04 2.71 2.63 1acwA22 ASP 20 HB3 0.00 0.06 -0.18 -0.04 2.70 2.54 1acwA22 ASN 21 H 0.00 0.18 0.09 -0.55 8.53 8.26 1acwA22 ASN 21 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1acwA22 ASN 21 HB2 0.00 0.02 0.16 -0.04 2.88 3.01 1acwA22 ASN 21 HB3 0.00 -0.02 0.01 -0.04 2.79 2.74 1acwA22 ASN 21 HD21 -0.00 -0.03 0.13 -0.04 7.03 7.08 1acwA22 ASN 21 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 1acwA22 ASP 22 H 0.00 0.02 -0.32 -0.55 8.40 7.56 1acwA22 ASP 22 HA -0.00 0.22 0.23 -0.75 4.63 4.33 1acwA22 ASP 22 HB2 -0.00 -0.10 -0.39 -0.04 2.71 2.17 1acwA22 ASP 22 HB3 -0.00 0.07 0.31 -0.04 2.70 3.03 1acwA22 LYS 23 H 0.00 0.01 -0.43 -0.55 8.42 7.45 1acwA22 LYS 23 HA -0.00 0.16 0.89 -0.75 4.32 4.61 1acwA22 LYS 23 HB2 0.00 0.07 -0.11 -0.04 1.87 1.79 1acwA22 LYS 23 HB3 0.00 0.00 0.23 -0.04 1.79 1.98 1acwA22 LYS 23 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 1acwA22 LYS 23 HG3 0.00 0.01 -0.18 -0.04 1.46 1.25 1acwA22 LYS 23 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1acwA22 LYS 23 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1acwA22 LYS 23 HE2 -0.00 -0.01 0.10 -0.04 2.99 3.04 1acwA22 LYS 23 HE3 -0.00 0.10 -0.06 -0.04 2.99 2.99 1acwA22 CYS 24 H -0.00 0.21 -0.04 -0.55 8.50 8.12 1acwA22 CYS 24 HA 0.00 0.08 0.26 -0.75 4.58 4.17 1acwA22 CYS 24 HB2 0.00 -0.02 -0.02 -0.04 2.97 2.90 1acwA22 CYS 24 HB3 0.00 0.02 0.05 -0.04 2.97 3.00 1acwA22 VAL 25 H 0.00 0.47 -0.11 -0.55 8.24 8.06 1acwA22 VAL 25 HA 0.00 0.17 0.76 -0.75 4.13 4.31 1acwA22 VAL 25 HB 0.00 -0.09 0.29 -0.04 2.12 2.28 1acwA22 VAL 25 HG13 0.00 0.01 -0.05 -0.04 0.97 0.88 1acwA22 VAL 25 HG23 0.00 0.09 -0.06 -0.04 0.95 0.95 1acwA22 CYS 26 H 0.01 0.26 -0.08 -0.55 8.50 8.14 1acwA22 CYS 26 HA 0.01 0.06 0.31 -0.75 4.58 4.21 1acwA22 CYS 26 HB2 0.01 0.00 0.04 -0.04 2.97 2.98 1acwA22 CYS 26 HB3 0.01 0.04 -0.09 -0.04 2.97 2.89 1acwA22 GLU 27 H 0.01 0.45 0.19 -0.55 8.60 8.70 1acwA22 GLU 27 HA 0.01 0.21 0.93 -0.75 4.29 4.69 1acwA22 GLU 27 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 1acwA22 GLU 27 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1acwA22 GLU 27 HG2 0.00 0.07 0.17 -0.04 2.34 2.54 1acwA22 GLU 27 HG3 0.01 -0.23 0.44 -0.04 2.34 2.51 1acwA22 PRO 28 HA 0.01 0.07 0.43 -0.51 4.44 4.44 1acwA22 PRO 28 HB2 0.01 0.13 -0.04 -0.04 2.28 2.34 1acwA22 PRO 28 HB3 0.01 -0.01 0.04 -0.04 2.02 2.01 1acwA22 PRO 28 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1acwA22 PRO 28 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1acwA22 PRO 28 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 1acwA22 PRO 28 HD3 0.01 0.27 0.09 -0.04 3.65 3.98 1acwA22 ILE 29 H 0.00 0.30 -0.01 -0.55 8.25 7.99 1acwA22 ILE 29 HA 0.00 0.09 0.30 -0.75 4.18 3.82 1acwA22 ILE 29 HB 0.00 0.34 0.20 -0.04 1.89 2.39 1acwA22 ILE 29 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 1acwA22 ILE 29 HG13 0.00 -0.03 0.08 -0.04 1.21 1.23 1acwA22 ILE 29 HG23 0.00 -0.01 0.05 -0.04 0.93 0.93 1acwA22 ILE 29 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89