============================================================================= 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 -3.614 -12.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA12 VAL 1 HA -0.00 -0.08 0.20 -0.75 4.13 3.49 1acwA12 VAL 1 HB 0.00 -0.04 -0.02 -0.04 2.12 2.03 1acwA12 VAL 1 HG13 -0.00 0.04 0.08 -0.04 0.97 1.05 1acwA12 VAL 1 HG23 0.00 -0.05 -0.49 -0.04 0.95 0.37 1acwA12 SER 2 H -0.00 0.08 0.10 -0.55 8.46 8.09 1acwA12 SER 2 HA 0.00 0.18 0.60 -0.75 4.49 4.52 1acwA12 SER 2 HB2 -0.00 0.15 0.12 -0.04 3.95 4.17 1acwA12 SER 2 HB3 -0.00 0.04 0.18 -0.04 3.93 4.10 1acwA12 CYS 3 H 0.00 0.21 0.13 -0.55 8.50 8.30 1acwA12 CYS 3 HA 0.01 0.21 0.80 -0.75 4.58 4.84 1acwA12 CYS 3 HB2 0.00 0.02 0.12 -0.04 2.97 3.07 1acwA12 CYS 3 HB3 0.00 0.04 0.17 -0.04 2.97 3.15 1acwA12 GLU 4 H 0.01 -0.11 -0.32 -0.55 8.60 7.63 1acwA12 GLU 4 HA 0.01 0.29 0.84 -0.75 4.29 4.68 1acwA12 GLU 4 HB2 0.01 -0.13 0.12 -0.04 2.09 2.05 1acwA12 GLU 4 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 1acwA12 GLU 4 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 1acwA12 GLU 4 HG3 0.01 0.27 -0.28 -0.04 2.34 2.30 1acwA12 ASP 5 H 0.01 0.08 0.11 -0.55 8.40 8.06 1acwA12 ASP 5 HA 0.03 0.14 0.47 -0.75 4.63 4.52 1acwA12 ASP 5 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 1acwA12 ASP 5 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 1acwA12 CYS 6 H 0.01 -0.05 -0.20 -0.55 8.50 7.71 1acwA12 CYS 6 HA 0.03 0.09 0.34 -0.75 4.58 4.29 1acwA12 CYS 6 HB2 0.01 -0.04 0.08 -0.04 2.97 2.98 1acwA12 CYS 6 HB3 0.01 0.15 0.05 -0.04 2.97 3.14 1acwA12 PRO 7 HA 0.02 0.03 0.38 -0.51 4.44 4.36 1acwA12 PRO 7 HB2 0.01 0.07 -0.05 -0.04 2.28 2.28 1acwA12 PRO 7 HB3 0.01 0.21 0.09 -0.04 2.02 2.30 1acwA12 PRO 7 HG2 0.01 0.17 -0.17 -0.04 2.03 2.00 1acwA12 PRO 7 HG3 0.01 0.13 -0.27 -0.04 2.03 1.85 1acwA12 PRO 7 HD2 0.02 -0.25 -0.89 -0.04 3.68 2.53 1acwA12 PRO 7 HD3 0.02 0.20 -0.14 -0.04 3.65 3.69 1acwA12 GLU 8 H 0.03 0.41 -0.35 -0.55 8.60 8.15 1acwA12 GLU 8 HA 0.02 0.06 0.45 -0.75 4.29 4.07 1acwA12 GLU 8 HB2 0.04 0.00 0.26 -0.04 2.09 2.35 1acwA12 GLU 8 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.96 1acwA12 GLU 8 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1acwA12 GLU 8 HG3 0.02 0.07 0.07 -0.04 2.34 2.45 1acwA12 HIS 9 H 0.12 0.64 -0.10 -0.55 8.41 8.53 1acwA12 HIS 9 HA 0.00 0.03 0.41 -0.75 4.63 4.31 1acwA12 HIS 9 HB2 0.00 0.03 0.14 -0.04 3.26 3.39 1acwA12 HIS 9 HB3 0.00 0.08 0.03 -0.04 3.20 3.27 1acwA12 HIS 9 HD2 0.00 0.01 -0.08 -0.04 6.97 6.86 1acwA12 HIS 9 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1acwA12 CYS 10 H 0.06 0.17 -0.67 -0.55 8.50 7.51 1acwA12 CYS 10 HA -0.00 0.03 0.42 -0.75 4.58 4.27 1acwA12 CYS 10 HB2 0.02 0.05 0.09 -0.04 2.97 3.08 1acwA12 CYS 10 HB3 0.01 -0.08 -0.33 -0.04 2.97 2.53 1acwA12 SER 11 H -0.01 0.36 -0.29 -0.55 8.46 7.98 1acwA12 SER 11 HA -0.02 0.05 0.40 -0.75 4.49 4.17 1acwA12 SER 11 HB2 -0.01 0.07 0.22 -0.04 3.95 4.20 1acwA12 SER 11 HB3 -0.02 0.05 0.08 -0.04 3.93 3.99 1acwA12 THR 12 H -0.09 0.28 -0.51 -0.55 8.28 7.40 1acwA12 THR 12 HA -0.08 -0.02 0.33 -0.75 4.39 3.87 1acwA12 THR 12 HB -0.24 0.12 0.08 -0.04 4.32 4.24 1acwA12 THR 12 HG23 -0.14 -0.03 -0.05 -0.04 1.22 0.95 1acwA12 GLN 13 H -0.07 0.29 -0.42 -0.55 8.47 7.72 1acwA12 GLN 13 HA -0.03 0.18 0.85 -0.75 4.36 4.60 1acwA12 GLN 13 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 1acwA12 GLN 13 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.07 1acwA12 GLN 13 HG2 -0.07 -0.06 -0.25 -0.04 2.40 1.98 1acwA12 GLN 13 HG3 -0.03 -0.02 -0.03 -0.04 2.39 2.26 1acwA12 GLN 13 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 1acwA12 GLN 13 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1acwA12 LYS 14 H -0.03 0.58 -0.26 -0.55 8.42 8.15 1acwA12 LYS 14 HA -0.01 0.04 0.32 -0.75 4.32 3.91 1acwA12 LYS 14 HB2 -0.01 -0.05 0.18 -0.04 1.87 1.95 1acwA12 LYS 14 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 1acwA12 LYS 14 HG2 -0.01 -0.04 -0.55 -0.04 1.46 0.81 1acwA12 LYS 14 HG3 -0.01 0.01 0.07 -0.04 1.46 1.48 1acwA12 LYS 14 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1acwA12 LYS 14 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1acwA12 LYS 14 HE2 -0.01 -0.16 0.09 -0.04 2.99 2.87 1acwA12 LYS 14 HE3 -0.01 0.02 0.10 -0.04 2.99 3.06 1acwA12 ALA 15 H -0.02 0.37 -0.34 -0.55 8.40 7.87 1acwA12 ALA 15 HA -0.00 0.09 0.90 -0.75 4.34 4.57 1acwA12 ALA 15 HB3 -0.01 -0.08 -0.13 -0.04 1.41 1.16 1acwA12 GLN 16 H 0.00 0.55 0.26 -0.55 8.47 8.73 1acwA12 GLN 16 HA 0.00 0.15 0.83 -0.75 4.36 4.58 1acwA12 GLN 16 HB2 0.00 -0.00 0.17 -0.04 2.15 2.28 1acwA12 GLN 16 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 1acwA12 GLN 16 HG2 -0.00 0.07 -0.13 -0.04 2.40 2.30 1acwA12 GLN 16 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.29 1acwA12 GLN 16 HE21 -0.00 0.03 -0.73 -0.04 6.97 6.23 1acwA12 GLN 16 HE22 -0.00 -0.04 -0.19 -0.04 7.69 7.41 1acwA12 ALA 17 H 0.01 0.22 0.05 -0.55 8.40 8.13 1acwA12 ALA 17 HA 0.01 0.36 0.70 -0.75 4.34 4.65 1acwA12 ALA 17 HB3 0.02 -0.01 -0.24 -0.04 1.41 1.13 1acwA12 LYS 18 H 0.01 0.68 0.15 -0.55 8.42 8.70 1acwA12 LYS 18 HA 0.00 0.12 0.76 -0.75 4.32 4.45 1acwA12 LYS 18 HB2 0.00 0.01 -0.02 -0.04 1.87 1.81 1acwA12 LYS 18 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1acwA12 LYS 18 HG2 0.00 -0.08 0.35 -0.04 1.46 1.69 1acwA12 LYS 18 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 1acwA12 LYS 18 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1acwA12 LYS 18 HD3 0.00 0.18 0.12 -0.04 1.68 1.95 1acwA12 LYS 18 HE2 0.00 -0.07 0.05 -0.04 2.99 2.93 1acwA12 LYS 18 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1acwA12 CYS 19 H 0.00 0.23 0.09 -0.55 8.50 8.27 1acwA12 CYS 19 HA 0.00 0.14 0.41 -0.75 4.58 4.38 1acwA12 CYS 19 HB2 0.01 0.03 -0.11 -0.04 2.97 2.85 1acwA12 CYS 19 HB3 0.00 0.03 0.15 -0.04 2.97 3.12 1acwA12 ASP 20 H 0.00 0.75 0.19 -0.55 8.40 8.80 1acwA12 ASP 20 HA 0.00 0.09 0.77 -0.75 4.63 4.73 1acwA12 ASP 20 HB2 0.00 -0.02 -0.00 -0.04 2.71 2.64 1acwA12 ASP 20 HB3 0.00 0.04 -0.20 -0.04 2.70 2.50 1acwA12 ASN 21 H 0.00 0.17 0.11 -0.55 8.53 8.27 1acwA12 ASN 21 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1acwA12 ASN 21 HB2 0.00 -0.05 -0.20 -0.04 2.88 2.59 1acwA12 ASN 21 HB3 0.00 0.14 0.16 -0.04 2.79 3.05 1acwA12 ASN 21 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1acwA12 ASN 21 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 1acwA12 ASP 22 H 0.00 0.00 -0.32 -0.55 8.40 7.54 1acwA12 ASP 22 HA 0.00 0.03 0.18 -0.75 4.63 4.08 1acwA12 ASP 22 HB2 0.00 -0.12 -0.26 -0.04 2.71 2.29 1acwA12 ASP 22 HB3 0.00 0.16 0.19 -0.04 2.70 3.01 1acwA12 LYS 23 H 0.00 0.08 -0.59 -0.55 8.42 7.36 1acwA12 LYS 23 HA 0.00 0.14 0.83 -0.75 4.32 4.54 1acwA12 LYS 23 HB2 0.00 0.17 0.18 -0.04 1.87 2.18 1acwA12 LYS 23 HB3 0.00 -0.06 -0.02 -0.04 1.79 1.67 1acwA12 LYS 23 HG2 0.00 0.15 -0.63 -0.04 1.46 0.95 1acwA12 LYS 23 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 1acwA12 LYS 23 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1acwA12 LYS 23 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1acwA12 LYS 23 HE2 0.00 -0.02 0.21 -0.04 2.99 3.14 1acwA12 LYS 23 HE3 0.00 0.12 0.02 -0.04 2.99 3.10 1acwA12 CYS 24 H 0.00 0.21 -0.05 -0.55 8.50 8.11 1acwA12 CYS 24 HA 0.01 0.07 0.36 -0.75 4.58 4.26 1acwA12 CYS 24 HB2 0.01 0.06 -0.08 -0.04 2.97 2.91 1acwA12 CYS 24 HB3 0.01 -0.01 0.07 -0.04 2.97 3.00 1acwA12 VAL 25 H 0.01 0.65 0.06 -0.55 8.24 8.41 1acwA12 VAL 25 HA 0.01 0.13 0.71 -0.75 4.13 4.22 1acwA12 VAL 25 HB 0.00 -0.07 0.24 -0.04 2.12 2.26 1acwA12 VAL 25 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1acwA12 VAL 25 HG23 0.00 0.07 -0.02 -0.04 0.95 0.96 1acwA12 CYS 26 H 0.01 0.23 0.03 -0.55 8.50 8.23 1acwA12 CYS 26 HA 0.01 -0.04 0.34 -0.75 4.58 4.14 1acwA12 CYS 26 HB2 0.02 -0.01 -0.06 -0.04 2.97 2.88 1acwA12 CYS 26 HB3 0.02 0.02 0.03 -0.04 2.97 2.99 1acwA12 GLU 27 H 0.01 0.32 -0.12 -0.55 8.60 8.26 1acwA12 GLU 27 HA 0.00 0.22 0.87 -0.75 4.29 4.63 1acwA12 GLU 27 HB2 0.00 0.12 0.12 -0.04 2.09 2.29 1acwA12 GLU 27 HB3 0.00 -0.15 0.22 -0.04 1.99 2.02 1acwA12 GLU 27 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1acwA12 GLU 27 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1acwA12 PRO 28 HA -0.00 0.05 0.48 -0.51 4.44 4.46 1acwA12 PRO 28 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 1acwA12 PRO 28 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1acwA12 PRO 28 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1acwA12 PRO 28 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1acwA12 PRO 28 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1acwA12 PRO 28 HD3 0.01 0.32 0.01 -0.04 3.65 3.94 1acwA12 ILE 29 H -0.00 0.27 0.13 -0.55 8.25 8.10 1acwA12 ILE 29 HA -0.00 0.17 0.66 -0.75 4.18 4.25 1acwA12 ILE 29 HB -0.00 0.26 0.18 -0.04 1.89 2.28 1acwA12 ILE 29 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.36 1acwA12 ILE 29 HG13 -0.00 -0.05 -0.46 -0.04 1.21 0.66 1acwA12 ILE 29 HG23 -0.00 -0.02 0.05 -0.04 0.93 0.92 1acwA12 ILE 29 HD13 -0.00 0.01 0.16 -0.04 0.88 1.01