============================================================================= 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 8.819 -2.950 -13.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA3 VAL 1 HA -0.00 -0.08 0.20 -0.75 4.13 3.49 1acwA3 VAL 1 HB -0.00 -0.07 0.05 -0.04 2.12 2.05 1acwA3 VAL 1 HG13 -0.00 0.05 0.11 -0.04 0.97 1.09 1acwA3 VAL 1 HG23 0.00 -0.06 -0.39 -0.04 0.95 0.46 1acwA3 SER 2 H -0.00 0.09 0.11 -0.55 8.46 8.11 1acwA3 SER 2 HA 0.00 0.17 0.62 -0.75 4.49 4.53 1acwA3 SER 2 HB2 0.00 0.14 0.12 -0.04 3.95 4.17 1acwA3 SER 2 HB3 0.00 0.04 0.19 -0.04 3.93 4.13 1acwA3 CYS 3 H 0.00 0.23 0.12 -0.55 8.50 8.30 1acwA3 CYS 3 HA 0.01 0.18 0.75 -0.75 4.58 4.76 1acwA3 CYS 3 HB2 0.00 0.02 0.10 -0.04 2.97 3.05 1acwA3 CYS 3 HB3 0.00 0.03 0.17 -0.04 2.97 3.13 1acwA3 GLU 4 H 0.01 -0.09 -0.41 -0.55 8.60 7.57 1acwA3 GLU 4 HA 0.01 0.28 0.85 -0.75 4.29 4.68 1acwA3 GLU 4 HB2 0.01 -0.09 0.03 -0.04 2.09 1.99 1acwA3 GLU 4 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 1acwA3 GLU 4 HG2 0.01 0.12 -0.14 -0.04 2.34 2.29 1acwA3 GLU 4 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1acwA3 ASP 5 H 0.01 0.04 0.08 -0.55 8.40 7.98 1acwA3 ASP 5 HA 0.03 0.13 0.46 -0.75 4.63 4.51 1acwA3 ASP 5 HB2 0.01 -0.04 0.11 -0.04 2.71 2.76 1acwA3 ASP 5 HB3 0.03 0.08 0.03 -0.04 2.70 2.80 1acwA3 CYS 6 H 0.02 0.02 -0.16 -0.55 8.50 7.83 1acwA3 CYS 6 HA 0.02 0.09 0.35 -0.75 4.58 4.29 1acwA3 CYS 6 HB2 0.00 0.01 0.09 -0.04 2.97 3.04 1acwA3 CYS 6 HB3 0.01 0.06 0.05 -0.04 2.97 3.05 1acwA3 PRO 7 HA 0.03 0.10 0.28 -0.51 4.44 4.34 1acwA3 PRO 7 HB2 0.01 0.09 -0.10 -0.04 2.28 2.24 1acwA3 PRO 7 HB3 0.01 0.02 -0.05 -0.04 2.02 1.96 1acwA3 PRO 7 HG2 0.01 0.16 -0.17 -0.04 2.03 1.99 1acwA3 PRO 7 HG3 0.01 0.18 -0.35 -0.04 2.03 1.82 1acwA3 PRO 7 HD2 0.02 -0.23 -0.99 -0.04 3.68 2.44 1acwA3 PRO 7 HD3 0.01 0.15 -0.19 -0.04 3.65 3.59 1acwA3 GLU 8 H 0.03 0.42 -0.38 -0.55 8.60 8.13 1acwA3 GLU 8 HA 0.01 0.05 0.42 -0.75 4.29 4.02 1acwA3 GLU 8 HB2 0.03 0.17 0.25 -0.04 2.09 2.50 1acwA3 GLU 8 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 1acwA3 GLU 8 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 1acwA3 GLU 8 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1acwA3 HIS 9 H 0.12 0.57 -0.17 -0.55 8.41 8.39 1acwA3 HIS 9 HA 0.00 0.03 0.42 -0.75 4.63 4.33 1acwA3 HIS 9 HB2 0.00 0.05 0.13 -0.04 3.26 3.41 1acwA3 HIS 9 HB3 0.00 0.09 0.01 -0.04 3.20 3.25 1acwA3 HIS 9 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1acwA3 HIS 9 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 1acwA3 CYS 10 H 0.08 0.16 -0.66 -0.55 8.50 7.53 1acwA3 CYS 10 HA 0.07 0.04 0.32 -0.75 4.58 4.25 1acwA3 CYS 10 HB2 0.04 0.02 0.07 -0.04 2.97 3.06 1acwA3 CYS 10 HB3 0.02 0.13 -0.20 -0.04 2.97 2.88 1acwA3 SER 11 H 0.01 0.43 -0.32 -0.55 8.46 8.03 1acwA3 SER 11 HA -0.01 0.02 0.41 -0.75 4.49 4.15 1acwA3 SER 11 HB2 -0.02 0.20 0.16 -0.04 3.95 4.25 1acwA3 SER 11 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.86 1acwA3 THR 12 H -0.07 0.27 -0.51 -0.55 8.28 7.43 1acwA3 THR 12 HA -0.09 -0.03 0.34 -0.75 4.39 3.86 1acwA3 THR 12 HB -0.17 0.17 0.08 -0.04 4.32 4.36 1acwA3 THR 12 HG23 -0.15 -0.03 -0.04 -0.04 1.22 0.96 1acwA3 GLN 13 H -0.02 0.28 -0.51 -0.55 8.47 7.67 1acwA3 GLN 13 HA -0.01 0.18 0.85 -0.75 4.36 4.62 1acwA3 GLN 13 HB2 0.00 -0.02 0.15 -0.04 2.15 2.25 1acwA3 GLN 13 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.90 1acwA3 GLN 13 HG2 0.03 0.01 -0.02 -0.04 2.40 2.38 1acwA3 GLN 13 HG3 0.01 0.09 -0.04 -0.04 2.39 2.41 1acwA3 GLN 13 HE21 0.01 0.04 0.04 -0.04 6.97 7.01 1acwA3 GLN 13 HE22 0.01 -0.03 0.08 -0.04 7.69 7.70 1acwA3 LYS 14 H -0.01 0.59 -0.17 -0.55 8.42 8.28 1acwA3 LYS 14 HA -0.00 0.01 0.34 -0.75 4.32 3.91 1acwA3 LYS 14 HB2 -0.00 -0.06 0.17 -0.04 1.87 1.94 1acwA3 LYS 14 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 1acwA3 LYS 14 HG2 -0.00 -0.06 -0.56 -0.04 1.46 0.80 1acwA3 LYS 14 HG3 0.00 0.09 0.05 -0.04 1.46 1.56 1acwA3 LYS 14 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1acwA3 LYS 14 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1acwA3 LYS 14 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1acwA3 LYS 14 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1acwA3 ALA 15 H 0.00 0.46 -0.32 -0.55 8.40 8.00 1acwA3 ALA 15 HA 0.01 -0.07 0.63 -0.75 4.34 4.15 1acwA3 ALA 15 HB3 0.02 0.02 -0.05 -0.04 1.41 1.37 1acwA3 GLN 16 H 0.01 0.47 0.19 -0.55 8.47 8.59 1acwA3 GLN 16 HA 0.01 0.08 0.68 -0.75 4.36 4.38 1acwA3 GLN 16 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 1acwA3 GLN 16 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.89 1acwA3 GLN 16 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.29 1acwA3 GLN 16 HG3 0.00 0.02 -0.06 -0.04 2.39 2.32 1acwA3 GLN 16 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1acwA3 GLN 16 HE22 0.00 -0.06 -0.03 -0.04 7.69 7.57 1acwA3 ALA 17 H 0.01 0.20 0.10 -0.55 8.40 8.16 1acwA3 ALA 17 HA 0.01 0.33 0.72 -0.75 4.34 4.65 1acwA3 ALA 17 HB3 0.01 -0.00 -0.12 -0.04 1.41 1.26 1acwA3 LYS 18 H 0.01 0.47 0.04 -0.55 8.42 8.39 1acwA3 LYS 18 HA 0.00 0.20 0.89 -0.75 4.32 4.66 1acwA3 LYS 18 HB2 0.00 0.06 -0.02 -0.04 1.87 1.87 1acwA3 LYS 18 HB3 0.00 -0.04 0.25 -0.04 1.79 1.96 1acwA3 LYS 18 HG2 0.00 0.02 -0.24 -0.04 1.46 1.20 1acwA3 LYS 18 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1acwA3 LYS 18 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1acwA3 LYS 18 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.56 1acwA3 LYS 18 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1acwA3 LYS 18 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1acwA3 CYS 19 H 0.00 0.25 -0.01 -0.55 8.50 8.20 1acwA3 CYS 19 HA 0.00 0.12 0.43 -0.75 4.58 4.38 1acwA3 CYS 19 HB2 0.00 -0.05 -0.00 -0.04 2.97 2.89 1acwA3 CYS 19 HB3 0.00 0.04 0.17 -0.04 2.97 3.14 1acwA3 ASP 20 H 0.00 0.98 0.37 -0.55 8.40 9.20 1acwA3 ASP 20 HA 0.00 0.08 0.75 -0.75 4.63 4.71 1acwA3 ASP 20 HB2 0.00 -0.04 0.04 -0.04 2.71 2.67 1acwA3 ASP 20 HB3 0.00 0.01 -0.28 -0.04 2.70 2.39 1acwA3 ASN 21 H 0.00 0.16 0.13 -0.55 8.53 8.28 1acwA3 ASN 21 HA 0.00 0.02 0.32 -0.75 4.76 4.36 1acwA3 ASN 21 HB2 0.00 -0.06 -0.26 -0.04 2.88 2.52 1acwA3 ASN 21 HB3 0.00 0.11 0.18 -0.04 2.79 3.04 1acwA3 ASN 21 HD21 -0.00 0.05 0.09 -0.04 7.03 7.13 1acwA3 ASN 21 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 1acwA3 ASP 22 H 0.00 -0.01 -0.34 -0.55 8.40 7.50 1acwA3 ASP 22 HA 0.00 -0.01 0.17 -0.75 4.63 4.04 1acwA3 ASP 22 HB2 0.00 -0.13 -0.27 -0.04 2.71 2.27 1acwA3 ASP 22 HB3 -0.00 0.15 0.20 -0.04 2.70 3.00 1acwA3 LYS 23 H 0.00 0.15 -0.48 -0.55 8.42 7.54 1acwA3 LYS 23 HA -0.00 0.08 0.70 -0.75 4.32 4.34 1acwA3 LYS 23 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 1acwA3 LYS 23 HB3 -0.00 0.14 -0.27 -0.04 1.79 1.62 1acwA3 LYS 23 HG2 0.00 0.17 0.17 -0.04 1.46 1.76 1acwA3 LYS 23 HG3 0.00 -0.07 -0.32 -0.04 1.46 1.02 1acwA3 LYS 23 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 1acwA3 LYS 23 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 1acwA3 LYS 23 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1acwA3 LYS 23 HE3 0.00 0.18 -0.05 -0.04 2.99 3.08 1acwA3 CYS 24 H 0.00 0.18 0.01 -0.55 8.50 8.14 1acwA3 CYS 24 HA 0.00 0.14 0.45 -0.75 4.58 4.43 1acwA3 CYS 24 HB2 0.00 0.02 -0.08 -0.04 2.97 2.87 1acwA3 CYS 24 HB3 0.00 0.01 0.09 -0.04 2.97 3.03 1acwA3 VAL 25 H 0.00 0.63 0.08 -0.55 8.24 8.40 1acwA3 VAL 25 HA 0.00 0.14 0.62 -0.75 4.13 4.14 1acwA3 VAL 25 HB 0.00 -0.10 0.29 -0.04 2.12 2.27 1acwA3 VAL 25 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1acwA3 VAL 25 HG23 0.00 0.09 0.01 -0.04 0.95 1.01 1acwA3 CYS 26 H 0.00 0.30 0.00 -0.55 8.50 8.26 1acwA3 CYS 26 HA 0.01 0.20 0.60 -0.75 4.58 4.64 1acwA3 CYS 26 HB2 0.02 -0.08 -0.13 -0.04 2.97 2.73 1acwA3 CYS 26 HB3 0.01 -0.01 0.13 -0.04 2.97 3.05 1acwA3 GLU 27 H 0.01 0.66 0.20 -0.55 8.60 8.93 1acwA3 GLU 27 HA 0.01 0.11 0.67 -0.75 4.29 4.32 1acwA3 GLU 27 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 1acwA3 GLU 27 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 1acwA3 GLU 27 HG2 0.01 0.05 0.24 -0.04 2.34 2.59 1acwA3 GLU 27 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.20 1acwA3 PRO 28 HA 0.01 0.05 0.49 -0.51 4.44 4.49 1acwA3 PRO 28 HB2 0.01 0.12 -0.01 -0.04 2.28 2.35 1acwA3 PRO 28 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1acwA3 PRO 28 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1acwA3 PRO 28 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1acwA3 PRO 28 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1acwA3 PRO 28 HD3 0.01 0.21 0.27 -0.04 3.65 4.10 1acwA3 ILE 29 H 0.01 0.19 0.10 -0.55 8.25 7.99 1acwA3 ILE 29 HA 0.00 0.07 0.26 -0.75 4.18 3.76 1acwA3 ILE 29 HB 0.00 0.29 0.17 -0.04 1.89 2.30 1acwA3 ILE 29 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 1acwA3 ILE 29 HG13 0.00 -0.04 0.07 -0.04 1.21 1.20 1acwA3 ILE 29 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 1acwA3 ILE 29 HD13 0.00 0.01 0.06 -0.04 0.88 0.91