============================================================================= 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 9.836 -4.029 -11.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA2 VAL 1 HA -0.01 -0.08 0.19 -0.75 4.13 3.48 1acwA2 VAL 1 HB -0.00 -0.04 -0.01 -0.04 2.12 2.02 1acwA2 VAL 1 HG13 -0.00 0.04 0.08 -0.04 0.97 1.05 1acwA2 VAL 1 HG23 0.00 -0.04 -0.48 -0.04 0.95 0.39 1acwA2 SER 2 H -0.00 0.07 0.09 -0.55 8.46 8.07 1acwA2 SER 2 HA 0.00 0.18 0.57 -0.75 4.49 4.49 1acwA2 SER 2 HB2 0.00 0.15 0.12 -0.04 3.95 4.18 1acwA2 SER 2 HB3 -0.00 0.04 0.16 -0.04 3.93 4.08 1acwA2 CYS 3 H 0.01 0.19 0.14 -0.55 8.50 8.30 1acwA2 CYS 3 HA 0.01 0.22 0.84 -0.75 4.58 4.90 1acwA2 CYS 3 HB2 0.01 0.01 0.11 -0.04 2.97 3.05 1acwA2 CYS 3 HB3 0.01 0.06 0.18 -0.04 2.97 3.17 1acwA2 GLU 4 H 0.02 -0.15 -0.16 -0.55 8.60 7.76 1acwA2 GLU 4 HA 0.02 0.28 0.82 -0.75 4.29 4.66 1acwA2 GLU 4 HB2 0.02 0.07 0.01 -0.04 2.09 2.14 1acwA2 GLU 4 HB3 0.01 0.13 -0.04 -0.04 1.99 2.06 1acwA2 GLU 4 HG2 0.01 -0.22 0.08 -0.04 2.34 2.17 1acwA2 GLU 4 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 1acwA2 ASP 5 H 0.03 0.03 0.13 -0.55 8.40 8.04 1acwA2 ASP 5 HA 0.11 0.16 0.51 -0.75 4.63 4.65 1acwA2 ASP 5 HB2 0.04 0.03 0.11 -0.04 2.71 2.86 1acwA2 ASP 5 HB3 0.02 -0.01 0.06 -0.04 2.70 2.74 1acwA2 CYS 6 H 0.03 -0.08 -0.22 -0.55 8.50 7.69 1acwA2 CYS 6 HA 0.02 0.10 0.32 -0.75 4.58 4.26 1acwA2 CYS 6 HB2 0.01 0.08 0.04 -0.04 2.97 3.06 1acwA2 CYS 6 HB3 0.02 0.06 -0.11 -0.04 2.97 2.90 1acwA2 PRO 7 HA 0.02 -0.00 0.39 -0.51 4.44 4.34 1acwA2 PRO 7 HB2 0.01 0.08 -0.06 -0.04 2.28 2.28 1acwA2 PRO 7 HB3 0.01 0.17 0.09 -0.04 2.02 2.25 1acwA2 PRO 7 HG2 0.02 0.15 -0.13 -0.04 2.03 2.03 1acwA2 PRO 7 HG3 0.01 0.18 -0.25 -0.04 2.03 1.94 1acwA2 PRO 7 HD2 0.03 -0.27 -0.90 -0.04 3.68 2.50 1acwA2 PRO 7 HD3 0.02 0.19 -0.18 -0.04 3.65 3.64 1acwA2 GLU 8 H 0.05 0.37 -0.38 -0.55 8.60 8.08 1acwA2 GLU 8 HA -0.00 0.06 0.43 -0.75 4.29 4.03 1acwA2 GLU 8 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 1acwA2 GLU 8 HB3 0.07 -0.07 0.25 -0.04 1.99 2.20 1acwA2 GLU 8 HG2 -0.07 -0.02 -0.02 -0.04 2.34 2.20 1acwA2 GLU 8 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.25 1acwA2 HIS 9 H 0.17 0.66 -0.12 -0.55 8.41 8.58 1acwA2 HIS 9 HA 0.00 0.04 0.42 -0.75 4.63 4.33 1acwA2 HIS 9 HB2 0.00 0.18 0.13 -0.04 3.26 3.53 1acwA2 HIS 9 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 1acwA2 HIS 9 HD2 0.00 -0.02 0.06 -0.04 6.97 6.97 1acwA2 HIS 9 HE1 0.00 0.00 -0.00 -0.04 7.75 7.70 1acwA2 CYS 10 H 0.07 0.14 -0.75 -0.55 8.50 7.41 1acwA2 CYS 10 HA 0.04 0.04 0.34 -0.75 4.58 4.25 1acwA2 CYS 10 HB2 0.03 0.10 0.09 -0.04 2.97 3.16 1acwA2 CYS 10 HB3 0.02 0.17 -0.42 -0.04 2.97 2.70 1acwA2 SER 11 H 0.01 0.41 -0.28 -0.55 8.46 8.06 1acwA2 SER 11 HA -0.00 0.07 0.41 -0.75 4.49 4.22 1acwA2 SER 11 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.92 1acwA2 SER 11 HB3 -0.01 0.06 0.17 -0.04 3.93 4.12 1acwA2 THR 12 H -0.03 0.27 -0.47 -0.55 8.28 7.50 1acwA2 THR 12 HA -0.04 -0.03 0.33 -0.75 4.39 3.90 1acwA2 THR 12 HB -0.00 0.15 0.06 -0.04 4.32 4.49 1acwA2 THR 12 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 1acwA2 GLN 13 H 0.00 0.26 -0.50 -0.55 8.47 7.69 1acwA2 GLN 13 HA -0.00 0.18 0.87 -0.75 4.36 4.65 1acwA2 GLN 13 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 1acwA2 GLN 13 HB3 0.01 -0.01 0.19 -0.04 2.02 2.16 1acwA2 GLN 13 HG2 0.01 -0.04 0.00 -0.04 2.40 2.32 1acwA2 GLN 13 HG3 0.00 0.04 0.05 -0.04 2.39 2.45 1acwA2 GLN 13 HE21 -0.00 0.07 0.00 -0.04 6.97 7.00 1acwA2 GLN 13 HE22 -0.00 -0.07 -0.10 -0.04 7.69 7.48 1acwA2 LYS 14 H -0.00 0.56 -0.18 -0.55 8.42 8.24 1acwA2 LYS 14 HA -0.00 0.00 0.35 -0.75 4.32 3.92 1acwA2 LYS 14 HB2 -0.00 -0.07 0.19 -0.04 1.87 1.94 1acwA2 LYS 14 HB3 -0.00 -0.04 0.00 -0.04 1.79 1.71 1acwA2 LYS 14 HG2 0.00 -0.03 -0.42 -0.04 1.46 0.97 1acwA2 LYS 14 HG3 0.00 0.01 0.11 -0.04 1.46 1.54 1acwA2 LYS 14 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1acwA2 LYS 14 HD3 0.00 -0.08 0.06 -0.04 1.68 1.62 1acwA2 LYS 14 HE2 -0.00 -0.08 0.00 -0.04 2.99 2.87 1acwA2 LYS 14 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1acwA2 ALA 15 H 0.01 0.41 -0.33 -0.55 8.40 7.94 1acwA2 ALA 15 HA 0.01 0.16 0.85 -0.75 4.34 4.61 1acwA2 ALA 15 HB3 0.01 -0.08 -0.19 -0.04 1.41 1.11 1acwA2 GLN 16 H 0.01 0.54 0.22 -0.55 8.47 8.69 1acwA2 GLN 16 HA 0.01 0.15 0.85 -0.75 4.36 4.61 1acwA2 GLN 16 HB2 0.00 0.01 0.16 -0.04 2.15 2.28 1acwA2 GLN 16 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.91 1acwA2 GLN 16 HG2 0.00 0.01 -0.13 -0.04 2.40 2.25 1acwA2 GLN 16 HG3 0.00 0.06 -0.48 -0.04 2.39 1.93 1acwA2 GLN 16 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.87 1acwA2 GLN 16 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1acwA2 ALA 17 H 0.01 0.19 0.00 -0.55 8.40 8.06 1acwA2 ALA 17 HA 0.01 0.28 0.39 -0.75 4.34 4.27 1acwA2 ALA 17 HB3 0.02 0.01 -0.33 -0.04 1.41 1.07 1acwA2 LYS 18 H 0.01 0.68 0.11 -0.55 8.42 8.67 1acwA2 LYS 18 HA 0.00 0.10 0.61 -0.75 4.32 4.28 1acwA2 LYS 18 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 1acwA2 LYS 18 HB3 0.00 -0.01 0.24 -0.04 1.79 1.98 1acwA2 LYS 18 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 1acwA2 LYS 18 HG3 0.00 0.02 -0.34 -0.04 1.46 1.10 1acwA2 LYS 18 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 1acwA2 LYS 18 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1acwA2 LYS 18 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1acwA2 LYS 18 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1acwA2 CYS 19 H 0.01 0.24 0.14 -0.55 8.50 8.34 1acwA2 CYS 19 HA 0.00 0.18 0.43 -0.75 4.58 4.44 1acwA2 CYS 19 HB2 0.00 0.07 -0.12 -0.04 2.97 2.88 1acwA2 CYS 19 HB3 0.01 0.02 0.15 -0.04 2.97 3.11 1acwA2 ASP 20 H 0.00 0.67 0.14 -0.55 8.40 8.66 1acwA2 ASP 20 HA 0.00 0.06 0.70 -0.75 4.63 4.65 1acwA2 ASP 20 HB2 0.00 0.10 -0.08 -0.04 2.71 2.69 1acwA2 ASP 20 HB3 0.00 -0.00 -0.06 -0.04 2.70 2.60 1acwA2 ASN 21 H 0.00 0.17 0.11 -0.55 8.53 8.27 1acwA2 ASN 21 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1acwA2 ASN 21 HB2 0.00 -0.05 -0.23 -0.04 2.88 2.55 1acwA2 ASN 21 HB3 0.00 0.14 0.18 -0.04 2.79 3.07 1acwA2 ASN 21 HD21 -0.00 0.05 0.11 -0.04 7.03 7.15 1acwA2 ASN 21 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1acwA2 ASP 22 H 0.00 -0.00 -0.30 -0.55 8.40 7.55 1acwA2 ASP 22 HA 0.00 0.05 0.19 -0.75 4.63 4.12 1acwA2 ASP 22 HB2 -0.00 -0.13 -0.29 -0.04 2.71 2.25 1acwA2 ASP 22 HB3 -0.00 0.15 0.21 -0.04 2.70 3.02 1acwA2 LYS 23 H 0.00 0.09 -0.58 -0.55 8.42 7.38 1acwA2 LYS 23 HA -0.00 0.15 0.89 -0.75 4.32 4.61 1acwA2 LYS 23 HB2 -0.00 0.04 -0.08 -0.04 1.87 1.79 1acwA2 LYS 23 HB3 0.00 0.24 0.18 -0.04 1.79 2.17 1acwA2 LYS 23 HG2 0.00 0.04 -0.33 -0.04 1.46 1.13 1acwA2 LYS 23 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.35 1acwA2 LYS 23 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 1acwA2 LYS 23 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 1acwA2 LYS 23 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 1acwA2 LYS 23 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1acwA2 CYS 24 H -0.00 0.19 0.01 -0.55 8.50 8.15 1acwA2 CYS 24 HA 0.00 0.16 0.37 -0.75 4.58 4.36 1acwA2 CYS 24 HB2 0.00 0.09 -0.12 -0.04 2.97 2.91 1acwA2 CYS 24 HB3 -0.00 -0.00 0.07 -0.04 2.97 2.99 1acwA2 VAL 25 H 0.00 0.37 -0.03 -0.55 8.24 8.04 1acwA2 VAL 25 HA 0.00 0.19 0.86 -0.75 4.13 4.43 1acwA2 VAL 25 HB 0.00 -0.09 0.27 -0.04 2.12 2.26 1acwA2 VAL 25 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1acwA2 VAL 25 HG23 0.00 0.08 -0.12 -0.04 0.95 0.86 1acwA2 CYS 26 H 0.00 0.22 -0.06 -0.55 8.50 8.12 1acwA2 CYS 26 HA 0.01 0.07 0.36 -0.75 4.58 4.27 1acwA2 CYS 26 HB2 0.01 -0.02 0.03 -0.04 2.97 2.95 1acwA2 CYS 26 HB3 0.01 0.04 -0.09 -0.04 2.97 2.89 1acwA2 GLU 27 H 0.01 0.44 0.15 -0.55 8.60 8.66 1acwA2 GLU 27 HA 0.01 0.22 0.92 -0.75 4.29 4.68 1acwA2 GLU 27 HB2 0.00 0.02 -0.01 -0.04 2.09 2.07 1acwA2 GLU 27 HB3 0.00 0.00 -0.03 -0.04 1.99 1.92 1acwA2 GLU 27 HG2 0.00 0.08 0.16 -0.04 2.34 2.54 1acwA2 GLU 27 HG3 0.01 -0.22 0.44 -0.04 2.34 2.52 1acwA2 PRO 28 HA 0.01 0.08 0.48 -0.51 4.44 4.50 1acwA2 PRO 28 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1acwA2 PRO 28 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1acwA2 PRO 28 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 1acwA2 PRO 28 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1acwA2 PRO 28 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1acwA2 PRO 28 HD3 0.01 0.27 0.06 -0.04 3.65 3.95 1acwA2 ILE 29 H 0.00 0.34 0.03 -0.55 8.25 8.07 1acwA2 ILE 29 HA 0.00 0.14 0.57 -0.75 4.18 4.14 1acwA2 ILE 29 HB 0.00 0.21 0.16 -0.04 1.89 2.23 1acwA2 ILE 29 HG12 0.00 -0.07 -0.05 -0.04 1.49 1.33 1acwA2 ILE 29 HG13 0.00 0.02 -0.06 -0.04 1.21 1.13 1acwA2 ILE 29 HG23 0.00 -0.03 0.05 -0.04 0.93 0.92 1acwA2 ILE 29 HD13 0.00 -0.03 0.06 -0.04 0.88 0.87