============================================================================= 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 9.000 -3.305 -12.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA20 VAL 1 HA -0.00 -0.08 0.18 -0.75 4.13 3.47 1acwA20 VAL 1 HB -0.00 -0.04 -0.03 -0.04 2.12 2.01 1acwA20 VAL 1 HG13 -0.00 0.06 0.07 -0.04 0.97 1.05 1acwA20 VAL 1 HG23 -0.00 -0.03 -0.50 -0.04 0.95 0.38 1acwA20 SER 2 H -0.00 0.08 0.08 -0.55 8.46 8.07 1acwA20 SER 2 HA 0.00 0.17 0.56 -0.75 4.49 4.47 1acwA20 SER 2 HB2 0.00 0.14 0.12 -0.04 3.95 4.18 1acwA20 SER 2 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 1acwA20 CYS 3 H 0.00 0.20 0.14 -0.55 8.50 8.29 1acwA20 CYS 3 HA 0.01 0.22 0.82 -0.75 4.58 4.87 1acwA20 CYS 3 HB2 0.00 -0.00 0.14 -0.04 2.97 3.07 1acwA20 CYS 3 HB3 0.00 0.07 0.22 -0.04 2.97 3.22 1acwA20 GLU 4 H 0.01 -0.11 -0.35 -0.55 8.60 7.60 1acwA20 GLU 4 HA 0.01 0.28 0.84 -0.75 4.29 4.66 1acwA20 GLU 4 HB2 0.01 -0.06 -0.05 -0.04 2.09 1.95 1acwA20 GLU 4 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1acwA20 GLU 4 HG2 0.01 0.15 0.08 -0.04 2.34 2.53 1acwA20 GLU 4 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1acwA20 ASP 5 H 0.02 0.08 0.11 -0.55 8.40 8.05 1acwA20 ASP 5 HA 0.04 0.13 0.47 -0.75 4.63 4.52 1acwA20 ASP 5 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1acwA20 ASP 5 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1acwA20 CYS 6 H 0.02 -0.04 -0.23 -0.55 8.50 7.70 1acwA20 CYS 6 HA 0.02 0.08 0.33 -0.75 4.58 4.26 1acwA20 CYS 6 HB2 0.01 0.13 0.09 -0.04 2.97 3.16 1acwA20 CYS 6 HB3 0.01 0.08 -0.09 -0.04 2.97 2.93 1acwA20 PRO 7 HA 0.02 -0.14 0.45 -0.51 4.44 4.27 1acwA20 PRO 7 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1acwA20 PRO 7 HB3 0.01 0.24 0.12 -0.04 2.02 2.35 1acwA20 PRO 7 HG2 0.01 0.16 -0.07 -0.04 2.03 2.09 1acwA20 PRO 7 HG3 0.01 0.15 -0.17 -0.04 2.03 1.98 1acwA20 PRO 7 HD2 0.02 -0.23 -0.86 -0.04 3.68 2.57 1acwA20 PRO 7 HD3 0.01 0.20 -0.11 -0.04 3.65 3.71 1acwA20 GLU 8 H 0.03 0.45 -0.29 -0.55 8.60 8.24 1acwA20 GLU 8 HA 0.01 0.06 0.44 -0.75 4.29 4.05 1acwA20 GLU 8 HB2 0.04 -0.03 0.24 -0.04 2.09 2.30 1acwA20 GLU 8 HB3 0.01 -0.02 0.00 -0.04 1.99 1.95 1acwA20 GLU 8 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1acwA20 GLU 8 HG3 0.01 0.11 0.08 -0.04 2.34 2.51 1acwA20 HIS 9 H 0.12 0.64 -0.13 -0.55 8.41 8.49 1acwA20 HIS 9 HA 0.00 0.03 0.41 -0.75 4.63 4.32 1acwA20 HIS 9 HB2 0.00 0.08 0.14 -0.04 3.26 3.44 1acwA20 HIS 9 HB3 0.00 0.06 -0.01 -0.04 3.20 3.21 1acwA20 HIS 9 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1acwA20 HIS 9 HE1 0.00 0.00 -0.00 -0.04 7.75 7.70 1acwA20 CYS 10 H 0.08 0.16 -0.71 -0.55 8.50 7.48 1acwA20 CYS 10 HA 0.07 0.04 0.32 -0.75 4.58 4.26 1acwA20 CYS 10 HB2 0.04 0.11 0.07 -0.04 2.97 3.15 1acwA20 CYS 10 HB3 0.02 0.14 -0.50 -0.04 2.97 2.60 1acwA20 SER 11 H 0.01 0.38 -0.29 -0.55 8.46 8.01 1acwA20 SER 11 HA -0.00 0.11 0.43 -0.75 4.49 4.27 1acwA20 SER 11 HB2 -0.00 0.05 0.22 -0.04 3.95 4.18 1acwA20 SER 11 HB3 -0.02 0.04 0.07 -0.04 3.93 3.97 1acwA20 THR 12 H -0.06 0.28 -0.49 -0.55 8.28 7.45 1acwA20 THR 12 HA -0.08 -0.03 0.33 -0.75 4.39 3.85 1acwA20 THR 12 HB -0.09 0.14 0.07 -0.04 4.32 4.39 1acwA20 THR 12 HG23 -0.11 -0.03 -0.06 -0.04 1.22 0.97 1acwA20 GLN 13 H -0.01 0.29 -0.47 -0.55 8.47 7.74 1acwA20 GLN 13 HA -0.01 0.17 0.86 -0.75 4.36 4.63 1acwA20 GLN 13 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1acwA20 GLN 13 HB3 0.01 -0.02 0.14 -0.04 2.02 2.10 1acwA20 GLN 13 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 1acwA20 GLN 13 HG3 -0.01 0.02 -0.39 -0.04 2.39 1.97 1acwA20 GLN 13 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1acwA20 GLN 13 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.69 1acwA20 LYS 14 H -0.01 0.55 -0.20 -0.55 8.42 8.20 1acwA20 LYS 14 HA -0.00 0.04 0.36 -0.75 4.32 3.96 1acwA20 LYS 14 HB2 -0.00 -0.08 0.21 -0.04 1.87 1.96 1acwA20 LYS 14 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 1acwA20 LYS 14 HG2 -0.00 -0.04 -0.63 -0.04 1.46 0.74 1acwA20 LYS 14 HG3 0.00 -0.02 0.07 -0.04 1.46 1.48 1acwA20 LYS 14 HD2 0.00 0.01 -0.01 -0.04 1.69 1.64 1acwA20 LYS 14 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1acwA20 LYS 14 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.87 1acwA20 LYS 14 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1acwA20 ALA 15 H 0.00 0.33 -0.29 -0.55 8.40 7.90 1acwA20 ALA 15 HA 0.01 -0.01 0.99 -0.75 4.34 4.57 1acwA20 ALA 15 HB3 0.02 -0.05 -0.19 -0.04 1.41 1.14 1acwA20 GLN 16 H 0.01 0.75 0.24 -0.55 8.47 8.93 1acwA20 GLN 16 HA 0.01 0.13 0.78 -0.75 4.36 4.52 1acwA20 GLN 16 HB2 0.01 0.05 0.04 -0.04 2.15 2.20 1acwA20 GLN 16 HB3 0.01 -0.03 -0.10 -0.04 2.02 1.85 1acwA20 GLN 16 HG2 0.00 0.08 -0.55 -0.04 2.40 1.89 1acwA20 GLN 16 HG3 0.00 -0.03 -0.12 -0.04 2.39 2.21 1acwA20 GLN 16 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1acwA20 GLN 16 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1acwA20 ALA 17 H 0.02 0.13 0.06 -0.55 8.40 8.06 1acwA20 ALA 17 HA 0.01 0.38 0.57 -0.75 4.34 4.55 1acwA20 ALA 17 HB3 0.02 0.01 -0.40 -0.04 1.41 1.00 1acwA20 LYS 18 H 0.01 0.69 0.17 -0.55 8.42 8.73 1acwA20 LYS 18 HA 0.01 0.06 0.53 -0.75 4.32 4.15 1acwA20 LYS 18 HB2 0.00 0.01 -0.01 -0.04 1.87 1.83 1acwA20 LYS 18 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1acwA20 LYS 18 HG2 0.00 -0.19 0.36 -0.04 1.46 1.60 1acwA20 LYS 18 HG3 0.00 0.00 0.10 -0.04 1.46 1.52 1acwA20 LYS 18 HD2 0.00 0.01 0.09 -0.04 1.69 1.76 1acwA20 LYS 18 HD3 0.00 0.08 0.09 -0.04 1.68 1.81 1acwA20 LYS 18 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1acwA20 LYS 18 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1acwA20 CYS 19 H 0.00 0.22 0.18 -0.55 8.50 8.36 1acwA20 CYS 19 HA 0.00 0.18 0.47 -0.75 4.58 4.47 1acwA20 CYS 19 HB2 0.01 0.01 0.03 -0.04 2.97 2.98 1acwA20 CYS 19 HB3 0.00 -0.01 0.21 -0.04 2.97 3.13 1acwA20 ASP 20 H 0.00 0.90 0.20 -0.55 8.40 8.95 1acwA20 ASP 20 HA 0.00 0.09 0.81 -0.75 4.63 4.77 1acwA20 ASP 20 HB2 0.00 0.00 -0.27 -0.04 2.71 2.41 1acwA20 ASP 20 HB3 0.00 0.06 0.00 -0.04 2.70 2.72 1acwA20 ASN 21 H 0.00 0.17 0.12 -0.55 8.53 8.27 1acwA20 ASN 21 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1acwA20 ASN 21 HB2 0.00 -0.06 -0.26 -0.04 2.88 2.52 1acwA20 ASN 21 HB3 0.00 0.13 0.20 -0.04 2.79 3.07 1acwA20 ASN 21 HD21 -0.00 0.05 0.10 -0.04 7.03 7.13 1acwA20 ASN 21 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1acwA20 ASP 22 H 0.00 0.01 -0.30 -0.55 8.40 7.56 1acwA20 ASP 22 HA 0.00 0.07 0.18 -0.75 4.63 4.13 1acwA20 ASP 22 HB2 -0.00 -0.13 -0.27 -0.04 2.71 2.26 1acwA20 ASP 22 HB3 -0.00 0.14 0.17 -0.04 2.70 2.97 1acwA20 LYS 23 H 0.00 0.12 -0.66 -0.55 8.42 7.33 1acwA20 LYS 23 HA -0.00 0.13 0.86 -0.75 4.32 4.56 1acwA20 LYS 23 HB2 -0.00 0.04 -0.07 -0.04 1.87 1.79 1acwA20 LYS 23 HB3 0.00 0.27 0.14 -0.04 1.79 2.16 1acwA20 LYS 23 HG2 -0.00 0.03 -0.40 -0.04 1.46 1.04 1acwA20 LYS 23 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.33 1acwA20 LYS 23 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1acwA20 LYS 23 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 1acwA20 LYS 23 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1acwA20 LYS 23 HE3 0.00 0.08 0.01 -0.04 2.99 3.04 1acwA20 CYS 24 H -0.00 0.19 0.00 -0.55 8.50 8.15 1acwA20 CYS 24 HA 0.00 0.24 0.50 -0.75 4.58 4.57 1acwA20 CYS 24 HB2 0.00 0.07 -0.15 -0.04 2.97 2.85 1acwA20 CYS 24 HB3 -0.00 -0.01 0.04 -0.04 2.97 2.96 1acwA20 VAL 25 H 0.00 0.51 0.00 -0.55 8.24 8.20 1acwA20 VAL 25 HA 0.00 0.16 0.89 -0.75 4.13 4.43 1acwA20 VAL 25 HB 0.00 -0.06 0.19 -0.04 2.12 2.22 1acwA20 VAL 25 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1acwA20 VAL 25 HG23 0.00 0.06 -0.16 -0.04 0.95 0.81 1acwA20 CYS 26 H 0.00 0.19 0.02 -0.55 8.50 8.17 1acwA20 CYS 26 HA 0.01 0.04 0.40 -0.75 4.58 4.28 1acwA20 CYS 26 HB2 0.01 -0.01 0.06 -0.04 2.97 2.98 1acwA20 CYS 26 HB3 0.02 0.04 -0.12 -0.04 2.97 2.87 1acwA20 GLU 27 H 0.01 0.44 0.18 -0.55 8.60 8.68 1acwA20 GLU 27 HA 0.01 0.19 0.84 -0.75 4.29 4.57 1acwA20 GLU 27 HB2 0.00 0.06 -0.03 -0.04 2.09 2.08 1acwA20 GLU 27 HB3 0.00 0.00 -0.10 -0.04 1.99 1.86 1acwA20 GLU 27 HG2 0.01 0.06 0.09 -0.04 2.34 2.45 1acwA20 GLU 27 HG3 0.01 -0.05 0.34 -0.04 2.34 2.59 1acwA20 PRO 28 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1acwA20 PRO 28 HB2 0.01 0.06 0.00 -0.04 2.28 2.30 1acwA20 PRO 28 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1acwA20 PRO 28 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1acwA20 PRO 28 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1acwA20 PRO 28 HD2 0.01 0.11 0.23 -0.04 3.68 3.98 1acwA20 PRO 28 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 1acwA20 ILE 29 H 0.00 0.50 0.31 -0.55 8.25 8.51 1acwA20 ILE 29 HA 0.00 0.17 0.73 -0.75 4.18 4.33 1acwA20 ILE 29 HB 0.00 0.14 0.13 -0.04 1.89 2.13 1acwA20 ILE 29 HG12 0.00 -0.06 -0.07 -0.04 1.49 1.33 1acwA20 ILE 29 HG13 0.00 0.04 -0.47 -0.04 1.21 0.74 1acwA20 ILE 29 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 1acwA20 ILE 29 HD13 0.00 0.03 -0.00 -0.04 0.88 0.87