============================================================================= 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 8.504 -3.258 -12.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA16 VAL 1 HA -0.00 -0.09 0.19 -0.75 4.13 3.48 1acwA16 VAL 1 HB -0.00 -0.04 -0.04 -0.04 2.12 2.00 1acwA16 VAL 1 HG13 -0.00 0.06 0.05 -0.04 0.97 1.04 1acwA16 VAL 1 HG23 0.00 -0.05 -0.45 -0.04 0.95 0.41 1acwA16 SER 2 H -0.00 0.07 0.10 -0.55 8.46 8.08 1acwA16 SER 2 HA 0.00 0.22 0.67 -0.75 4.49 4.63 1acwA16 SER 2 HB2 -0.00 0.15 0.10 -0.04 3.95 4.16 1acwA16 SER 2 HB3 -0.00 0.03 0.18 -0.04 3.93 4.09 1acwA16 CYS 3 H 0.00 0.23 0.11 -0.55 8.50 8.29 1acwA16 CYS 3 HA 0.01 0.17 0.69 -0.75 4.58 4.69 1acwA16 CYS 3 HB2 0.00 0.02 0.14 -0.04 2.97 3.09 1acwA16 CYS 3 HB3 0.00 0.06 0.20 -0.04 2.97 3.20 1acwA16 GLU 4 H 0.01 -0.07 -0.59 -0.55 8.60 7.40 1acwA16 GLU 4 HA 0.01 0.29 0.89 -0.75 4.29 4.72 1acwA16 GLU 4 HB2 0.01 0.08 -0.09 -0.04 2.09 2.05 1acwA16 GLU 4 HB3 0.01 -0.11 0.08 -0.04 1.99 1.93 1acwA16 GLU 4 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 1acwA16 GLU 4 HG3 0.01 -0.01 -0.30 -0.04 2.34 2.00 1acwA16 ASP 5 H 0.01 0.05 0.08 -0.55 8.40 8.00 1acwA16 ASP 5 HA 0.03 0.13 0.46 -0.75 4.63 4.50 1acwA16 ASP 5 HB2 -0.01 0.08 -0.01 -0.04 2.71 2.73 1acwA16 ASP 5 HB3 0.00 0.06 0.09 -0.04 2.70 2.82 1acwA16 CYS 6 H 0.01 0.05 -0.16 -0.55 8.50 7.86 1acwA16 CYS 6 HA 0.03 0.09 0.36 -0.75 4.58 4.31 1acwA16 CYS 6 HB2 0.01 0.11 0.11 -0.04 2.97 3.15 1acwA16 CYS 6 HB3 0.02 0.05 -0.09 -0.04 2.97 2.91 1acwA16 PRO 7 HA 0.02 -0.08 0.44 -0.51 4.44 4.31 1acwA16 PRO 7 HB2 0.01 0.07 -0.04 -0.04 2.28 2.29 1acwA16 PRO 7 HB3 0.01 0.26 0.12 -0.04 2.02 2.37 1acwA16 PRO 7 HG2 0.01 0.14 -0.15 -0.04 2.03 1.99 1acwA16 PRO 7 HG3 0.01 0.15 -0.21 -0.04 2.03 1.94 1acwA16 PRO 7 HD2 0.02 -0.20 -0.86 -0.04 3.68 2.60 1acwA16 PRO 7 HD3 0.02 0.18 -0.09 -0.04 3.65 3.71 1acwA16 GLU 8 H 0.03 0.46 -0.29 -0.55 8.60 8.27 1acwA16 GLU 8 HA 0.02 0.07 0.44 -0.75 4.29 4.07 1acwA16 GLU 8 HB2 0.04 0.04 0.22 -0.04 2.09 2.34 1acwA16 GLU 8 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.95 1acwA16 GLU 8 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1acwA16 GLU 8 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.22 1acwA16 HIS 9 H 0.12 0.53 -0.20 -0.55 8.41 8.31 1acwA16 HIS 9 HA 0.00 0.03 0.40 -0.75 4.63 4.31 1acwA16 HIS 9 HB2 0.00 0.07 0.15 -0.04 3.26 3.44 1acwA16 HIS 9 HB3 0.00 0.08 0.04 -0.04 3.20 3.28 1acwA16 HIS 9 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 1acwA16 HIS 9 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1acwA16 CYS 10 H 0.06 0.18 -0.66 -0.55 8.50 7.53 1acwA16 CYS 10 HA -0.01 0.05 0.38 -0.75 4.58 4.24 1acwA16 CYS 10 HB2 0.03 0.09 0.09 -0.04 2.97 3.14 1acwA16 CYS 10 HB3 0.01 0.11 -0.47 -0.04 2.97 2.57 1acwA16 SER 11 H -0.01 0.34 -0.32 -0.55 8.46 7.92 1acwA16 SER 11 HA -0.02 0.12 0.43 -0.75 4.49 4.26 1acwA16 SER 11 HB2 -0.00 0.04 0.21 -0.04 3.95 4.16 1acwA16 SER 11 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 1acwA16 THR 12 H -0.09 0.28 -0.58 -0.55 8.28 7.34 1acwA16 THR 12 HA -0.07 -0.02 0.34 -0.75 4.39 3.88 1acwA16 THR 12 HB -0.24 0.10 0.08 -0.04 4.32 4.22 1acwA16 THR 12 HG23 -0.13 -0.03 -0.05 -0.04 1.22 0.97 1acwA16 GLN 13 H -0.07 0.28 -0.38 -0.55 8.47 7.75 1acwA16 GLN 13 HA -0.04 0.18 0.84 -0.75 4.36 4.59 1acwA16 GLN 13 HB2 -0.05 -0.04 -0.02 -0.04 2.15 2.00 1acwA16 GLN 13 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.06 1acwA16 GLN 13 HG2 -0.02 0.03 0.09 -0.04 2.40 2.46 1acwA16 GLN 13 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.32 1acwA16 GLN 13 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1acwA16 GLN 13 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1acwA16 LYS 14 H -0.03 0.59 -0.28 -0.55 8.42 8.15 1acwA16 LYS 14 HA -0.01 0.02 0.34 -0.75 4.32 3.92 1acwA16 LYS 14 HB2 -0.01 -0.04 -0.37 -0.04 1.87 1.41 1acwA16 LYS 14 HB3 -0.01 -0.03 0.25 -0.04 1.79 1.96 1acwA16 LYS 14 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.50 1acwA16 LYS 14 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1acwA16 LYS 14 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1acwA16 LYS 14 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.63 1acwA16 LYS 14 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1acwA16 LYS 14 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 1acwA16 ALA 15 H -0.02 0.29 -0.25 -0.55 8.40 7.87 1acwA16 ALA 15 HA -0.01 0.11 0.82 -0.75 4.34 4.50 1acwA16 ALA 15 HB3 -0.01 -0.06 -0.05 -0.04 1.41 1.25 1acwA16 GLN 16 H 0.00 0.64 0.19 -0.55 8.47 8.75 1acwA16 GLN 16 HA 0.00 0.14 0.80 -0.75 4.36 4.55 1acwA16 GLN 16 HB2 0.00 -0.03 -0.07 -0.04 2.15 2.02 1acwA16 GLN 16 HB3 0.00 0.07 -0.13 -0.04 2.02 1.91 1acwA16 GLN 16 HG2 0.00 0.01 0.26 -0.04 2.40 2.63 1acwA16 GLN 16 HG3 0.00 -0.03 0.01 -0.04 2.39 2.34 1acwA16 GLN 16 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 1acwA16 GLN 16 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.62 1acwA16 ALA 17 H 0.01 0.17 0.05 -0.55 8.40 8.09 1acwA16 ALA 17 HA 0.01 0.29 0.63 -0.75 4.34 4.52 1acwA16 ALA 17 HB3 0.02 0.00 -0.34 -0.04 1.41 1.05 1acwA16 LYS 18 H 0.01 0.65 0.20 -0.55 8.42 8.73 1acwA16 LYS 18 HA 0.01 0.09 0.58 -0.75 4.32 4.24 1acwA16 LYS 18 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 1acwA16 LYS 18 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 1acwA16 LYS 18 HG2 0.01 -0.21 0.37 -0.04 1.46 1.58 1acwA16 LYS 18 HG3 0.00 0.01 0.11 -0.04 1.46 1.54 1acwA16 LYS 18 HD2 0.00 0.01 0.10 -0.04 1.69 1.76 1acwA16 LYS 18 HD3 0.00 0.15 0.14 -0.04 1.68 1.93 1acwA16 LYS 18 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1acwA16 LYS 18 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1acwA16 CYS 19 H 0.01 0.24 0.16 -0.55 8.50 8.36 1acwA16 CYS 19 HA 0.00 0.09 0.45 -0.75 4.58 4.36 1acwA16 CYS 19 HB2 0.01 -0.00 -0.04 -0.04 2.97 2.90 1acwA16 CYS 19 HB3 0.01 0.02 0.17 -0.04 2.97 3.12 1acwA16 ASP 20 H 0.00 0.70 0.08 -0.55 8.40 8.64 1acwA16 ASP 20 HA 0.00 0.03 0.62 -0.75 4.63 4.53 1acwA16 ASP 20 HB2 0.00 0.03 -0.39 -0.04 2.71 2.31 1acwA16 ASP 20 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 1acwA16 ASN 21 H 0.00 0.16 0.12 -0.55 8.53 8.27 1acwA16 ASN 21 HA 0.00 0.02 0.33 -0.75 4.76 4.36 1acwA16 ASN 21 HB2 0.00 -0.05 -0.24 -0.04 2.88 2.55 1acwA16 ASN 21 HB3 0.00 0.14 0.20 -0.04 2.79 3.09 1acwA16 ASN 21 HD21 0.00 0.05 0.11 -0.04 7.03 7.15 1acwA16 ASN 21 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1acwA16 ASP 22 H 0.00 -0.01 -0.26 -0.55 8.40 7.59 1acwA16 ASP 22 HA 0.00 0.09 0.22 -0.75 4.63 4.19 1acwA16 ASP 22 HB2 0.00 -0.13 -0.24 -0.04 2.71 2.29 1acwA16 ASP 22 HB3 -0.00 0.14 0.17 -0.04 2.70 2.97 1acwA16 LYS 23 H 0.00 0.09 -0.66 -0.55 8.42 7.30 1acwA16 LYS 23 HA 0.00 0.11 0.79 -0.75 4.32 4.46 1acwA16 LYS 23 HB2 0.00 0.20 0.08 -0.04 1.87 2.11 1acwA16 LYS 23 HB3 0.00 -0.07 -0.03 -0.04 1.79 1.65 1acwA16 LYS 23 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1acwA16 LYS 23 HG3 0.00 0.18 -0.35 -0.04 1.46 1.25 1acwA16 LYS 23 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1acwA16 LYS 23 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1acwA16 LYS 23 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1acwA16 LYS 23 HE3 0.00 0.17 0.03 -0.04 2.99 3.16 1acwA16 CYS 24 H 0.00 0.18 0.01 -0.55 8.50 8.15 1acwA16 CYS 24 HA 0.01 0.33 0.66 -0.75 4.58 4.82 1acwA16 CYS 24 HB2 0.01 -0.01 -0.22 -0.04 2.97 2.70 1acwA16 CYS 24 HB3 0.01 -0.00 -0.02 -0.04 2.97 2.91 1acwA16 VAL 25 H 0.01 0.51 0.02 -0.55 8.24 8.23 1acwA16 VAL 25 HA 0.01 0.17 0.86 -0.75 4.13 4.41 1acwA16 VAL 25 HB 0.01 -0.06 0.20 -0.04 2.12 2.22 1acwA16 VAL 25 HG13 0.01 0.02 -0.08 -0.04 0.97 0.87 1acwA16 VAL 25 HG23 0.00 0.06 -0.13 -0.04 0.95 0.84 1acwA16 CYS 26 H 0.01 0.21 -0.02 -0.55 8.50 8.16 1acwA16 CYS 26 HA 0.02 -0.07 0.32 -0.75 4.58 4.10 1acwA16 CYS 26 HB2 0.03 -0.00 0.07 -0.04 2.97 3.02 1acwA16 CYS 26 HB3 0.02 0.05 -0.06 -0.04 2.97 2.94 1acwA16 GLU 27 H 0.01 0.44 0.06 -0.55 8.60 8.56 1acwA16 GLU 27 HA 0.01 0.17 0.76 -0.75 4.29 4.48 1acwA16 GLU 27 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 1acwA16 GLU 27 HB3 0.00 0.00 0.28 -0.04 1.99 2.23 1acwA16 GLU 27 HG2 0.00 0.12 -0.05 -0.04 2.34 2.37 1acwA16 GLU 27 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 1acwA16 PRO 28 HA -0.00 0.04 0.46 -0.51 4.44 4.43 1acwA16 PRO 28 HB2 -0.00 0.09 -0.01 -0.04 2.28 2.32 1acwA16 PRO 28 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 1acwA16 PRO 28 HG2 0.00 0.01 0.13 -0.04 2.03 2.12 1acwA16 PRO 28 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1acwA16 PRO 28 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1acwA16 PRO 28 HD3 0.01 0.41 0.28 -0.04 3.65 4.30 1acwA16 ILE 29 H -0.01 0.19 0.07 -0.55 8.25 7.95 1acwA16 ILE 29 HA -0.00 0.07 0.26 -0.75 4.18 3.76 1acwA16 ILE 29 HB -0.01 0.30 0.19 -0.04 1.89 2.34 1acwA16 ILE 29 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.45 1acwA16 ILE 29 HG13 -0.00 -0.05 0.07 -0.04 1.21 1.19 1acwA16 ILE 29 HG23 -0.01 -0.03 0.06 -0.04 0.93 0.92 1acwA16 ILE 29 HD13 -0.00 -0.01 0.07 -0.04 0.88 0.90