============================================================================= 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 10.280 -4.177 -10.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA6 VAL 1 HA -0.01 -0.07 0.18 -0.75 4.13 3.48 1acwA6 VAL 1 HB -0.00 -0.03 -0.02 -0.04 2.12 2.02 1acwA6 VAL 1 HG13 -0.00 0.05 0.05 -0.04 0.97 1.02 1acwA6 VAL 1 HG23 -0.00 -0.03 -0.49 -0.04 0.95 0.39 1acwA6 SER 2 H -0.01 0.08 0.09 -0.55 8.46 8.07 1acwA6 SER 2 HA -0.00 0.17 0.56 -0.75 4.49 4.46 1acwA6 SER 2 HB2 -0.00 0.15 0.12 -0.04 3.95 4.18 1acwA6 SER 2 HB3 -0.01 0.04 0.17 -0.04 3.93 4.08 1acwA6 CYS 3 H 0.01 0.20 0.14 -0.55 8.50 8.29 1acwA6 CYS 3 HA 0.01 0.22 0.83 -0.75 4.58 4.88 1acwA6 CYS 3 HB2 0.01 0.02 0.13 -0.04 2.97 3.09 1acwA6 CYS 3 HB3 0.01 0.05 0.18 -0.04 2.97 3.16 1acwA6 GLU 4 H 0.01 -0.13 -0.26 -0.55 8.60 7.68 1acwA6 GLU 4 HA 0.02 0.29 0.82 -0.75 4.29 4.67 1acwA6 GLU 4 HB2 0.02 -0.13 0.11 -0.04 2.09 2.05 1acwA6 GLU 4 HB3 0.02 0.08 0.01 -0.04 1.99 2.06 1acwA6 GLU 4 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1acwA6 GLU 4 HG3 0.01 0.30 -0.24 -0.04 2.34 2.37 1acwA6 ASP 5 H 0.03 0.07 0.12 -0.55 8.40 8.08 1acwA6 ASP 5 HA 0.13 0.15 0.49 -0.75 4.63 4.64 1acwA6 ASP 5 HB2 0.03 0.03 0.13 -0.04 2.71 2.86 1acwA6 ASP 5 HB3 -0.00 -0.00 0.06 -0.04 2.70 2.72 1acwA6 CYS 6 H 0.02 -0.07 -0.20 -0.55 8.50 7.70 1acwA6 CYS 6 HA 0.01 0.09 0.34 -0.75 4.58 4.27 1acwA6 CYS 6 HB2 -0.00 -0.06 0.07 -0.04 2.97 2.94 1acwA6 CYS 6 HB3 0.01 0.16 0.02 -0.04 2.97 3.12 1acwA6 PRO 7 HA 0.03 0.03 0.38 -0.51 4.44 4.36 1acwA6 PRO 7 HB2 0.02 0.07 -0.05 -0.04 2.28 2.27 1acwA6 PRO 7 HB3 0.01 0.26 0.11 -0.04 2.02 2.37 1acwA6 PRO 7 HG2 0.02 0.16 -0.19 -0.04 2.03 1.98 1acwA6 PRO 7 HG3 0.01 0.13 -0.28 -0.04 2.03 1.86 1acwA6 PRO 7 HD2 0.03 -0.27 -0.87 -0.04 3.68 2.53 1acwA6 PRO 7 HD3 0.02 0.22 -0.14 -0.04 3.65 3.71 1acwA6 GLU 8 H 0.06 0.37 -0.39 -0.55 8.60 8.09 1acwA6 GLU 8 HA 0.01 0.07 0.45 -0.75 4.29 4.06 1acwA6 GLU 8 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 1acwA6 GLU 8 HB3 0.10 -0.06 0.24 -0.04 1.99 2.24 1acwA6 GLU 8 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.19 1acwA6 GLU 8 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1acwA6 HIS 9 H 0.21 0.64 -0.08 -0.55 8.41 8.64 1acwA6 HIS 9 HA 0.00 0.03 0.41 -0.75 4.63 4.31 1acwA6 HIS 9 HB2 0.00 0.18 0.15 -0.04 3.26 3.55 1acwA6 HIS 9 HB3 0.00 -0.02 0.01 -0.04 3.20 3.15 1acwA6 HIS 9 HD2 0.00 0.01 0.02 -0.04 6.97 6.95 1acwA6 HIS 9 HE1 0.00 -0.03 0.00 -0.04 7.75 7.67 1acwA6 CYS 10 H 0.08 0.17 -0.71 -0.55 8.50 7.48 1acwA6 CYS 10 HA 0.04 0.04 0.40 -0.75 4.58 4.31 1acwA6 CYS 10 HB2 0.03 0.01 0.07 -0.04 2.97 3.04 1acwA6 CYS 10 HB3 0.02 -0.08 -0.39 -0.04 2.97 2.48 1acwA6 SER 11 H 0.01 0.36 -0.30 -0.55 8.46 7.98 1acwA6 SER 11 HA -0.00 0.06 0.40 -0.75 4.49 4.19 1acwA6 SER 11 HB2 -0.00 0.09 0.22 -0.04 3.95 4.22 1acwA6 SER 11 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 1acwA6 THR 12 H -0.02 0.28 -0.52 -0.55 8.28 7.47 1acwA6 THR 12 HA -0.04 -0.02 0.33 -0.75 4.39 3.91 1acwA6 THR 12 HB -0.00 0.11 0.08 -0.04 4.32 4.46 1acwA6 THR 12 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 1acwA6 GLN 13 H 0.00 0.28 -0.42 -0.55 8.47 7.79 1acwA6 GLN 13 HA -0.00 0.18 0.85 -0.75 4.36 4.64 1acwA6 GLN 13 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 1acwA6 GLN 13 HB3 0.00 -0.05 0.19 -0.04 2.02 2.12 1acwA6 GLN 13 HG2 0.00 -0.03 0.00 -0.04 2.40 2.34 1acwA6 GLN 13 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1acwA6 GLN 13 HE21 -0.00 0.08 -0.02 -0.04 6.97 6.98 1acwA6 GLN 13 HE22 -0.00 -0.05 -0.11 -0.04 7.69 7.48 1acwA6 LYS 14 H -0.00 0.58 -0.26 -0.55 8.42 8.18 1acwA6 LYS 14 HA -0.00 0.04 0.32 -0.75 4.32 3.93 1acwA6 LYS 14 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.96 1acwA6 LYS 14 HB3 -0.00 -0.00 -0.01 -0.04 1.79 1.73 1acwA6 LYS 14 HG2 0.00 0.00 -0.45 -0.04 1.46 0.97 1acwA6 LYS 14 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 1acwA6 LYS 14 HD2 0.00 -0.12 0.03 -0.04 1.69 1.56 1acwA6 LYS 14 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1acwA6 LYS 14 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1acwA6 LYS 14 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1acwA6 ALA 15 H 0.00 0.37 -0.39 -0.55 8.40 7.84 1acwA6 ALA 15 HA 0.01 0.15 0.84 -0.75 4.34 4.58 1acwA6 ALA 15 HB3 0.01 -0.09 -0.17 -0.04 1.41 1.12 1acwA6 GLN 16 H 0.01 0.57 0.24 -0.55 8.47 8.74 1acwA6 GLN 16 HA 0.01 0.15 0.84 -0.75 4.36 4.60 1acwA6 GLN 16 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.06 1acwA6 GLN 16 HB3 0.00 0.04 -0.03 -0.04 2.02 2.00 1acwA6 GLN 16 HG2 0.00 0.06 0.10 -0.04 2.40 2.53 1acwA6 GLN 16 HG3 0.00 -0.06 0.37 -0.04 2.39 2.67 1acwA6 GLN 16 HE21 0.00 0.01 0.17 -0.04 6.97 7.10 1acwA6 GLN 16 HE22 0.00 -0.01 0.03 -0.04 7.69 7.66 1acwA6 ALA 17 H 0.01 0.21 0.02 -0.55 8.40 8.10 1acwA6 ALA 17 HA 0.01 0.33 0.40 -0.75 4.34 4.33 1acwA6 ALA 17 HB3 0.02 -0.01 -0.25 -0.04 1.41 1.12 1acwA6 LYS 18 H 0.01 0.64 0.09 -0.55 8.42 8.61 1acwA6 LYS 18 HA 0.01 0.12 0.71 -0.75 4.32 4.40 1acwA6 LYS 18 HB2 0.00 0.08 0.21 -0.04 1.87 2.12 1acwA6 LYS 18 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 1acwA6 LYS 18 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 1acwA6 LYS 18 HG3 0.00 0.01 -0.03 -0.04 1.46 1.41 1acwA6 LYS 18 HD2 0.00 -0.10 -0.44 -0.04 1.69 1.12 1acwA6 LYS 18 HD3 0.00 0.06 -0.04 -0.04 1.68 1.67 1acwA6 LYS 18 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.87 1acwA6 LYS 18 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 1acwA6 CYS 19 H 0.01 0.22 0.11 -0.55 8.50 8.29 1acwA6 CYS 19 HA 0.00 0.12 0.34 -0.75 4.58 4.29 1acwA6 CYS 19 HB2 0.00 0.09 -0.17 -0.04 2.97 2.85 1acwA6 CYS 19 HB3 0.00 0.00 0.14 -0.04 2.97 3.08 1acwA6 ASP 20 H 0.00 0.56 0.10 -0.55 8.40 8.52 1acwA6 ASP 20 HA 0.00 0.06 0.69 -0.75 4.63 4.63 1acwA6 ASP 20 HB2 0.00 -0.01 -0.05 -0.04 2.71 2.61 1acwA6 ASP 20 HB3 0.00 0.05 -0.08 -0.04 2.70 2.63 1acwA6 ASN 21 H 0.00 0.17 0.10 -0.55 8.53 8.26 1acwA6 ASN 21 HA 0.00 0.03 0.33 -0.75 4.76 4.36 1acwA6 ASN 21 HB2 0.00 -0.05 -0.16 -0.04 2.88 2.63 1acwA6 ASN 21 HB3 0.00 0.16 0.13 -0.04 2.79 3.04 1acwA6 ASN 21 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1acwA6 ASN 21 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1acwA6 ASP 22 H 0.00 -0.00 -0.30 -0.55 8.40 7.55 1acwA6 ASP 22 HA -0.00 0.09 0.20 -0.75 4.63 4.16 1acwA6 ASP 22 HB2 -0.00 0.15 -0.29 -0.04 2.71 2.54 1acwA6 ASP 22 HB3 -0.00 0.02 0.24 -0.04 2.70 2.92 1acwA6 LYS 23 H 0.00 0.05 -0.57 -0.55 8.42 7.34 1acwA6 LYS 23 HA -0.00 0.14 0.87 -0.75 4.32 4.58 1acwA6 LYS 23 HB2 0.00 0.31 0.08 -0.04 1.87 2.22 1acwA6 LYS 23 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 1acwA6 LYS 23 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1acwA6 LYS 23 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 1acwA6 LYS 23 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 1acwA6 LYS 23 HD3 -0.00 0.17 -0.47 -0.04 1.68 1.33 1acwA6 LYS 23 HE2 -0.00 0.06 0.05 -0.04 2.99 3.06 1acwA6 LYS 23 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1acwA6 CYS 24 H -0.00 0.20 -0.02 -0.55 8.50 8.13 1acwA6 CYS 24 HA 0.00 0.09 0.27 -0.75 4.58 4.20 1acwA6 CYS 24 HB2 -0.00 0.01 -0.04 -0.04 2.97 2.90 1acwA6 CYS 24 HB3 0.00 -0.00 0.01 -0.04 2.97 2.94 1acwA6 VAL 25 H 0.00 0.56 0.02 -0.55 8.24 8.28 1acwA6 VAL 25 HA 0.00 0.17 0.74 -0.75 4.13 4.29 1acwA6 VAL 25 HB 0.00 -0.11 0.30 -0.04 2.12 2.27 1acwA6 VAL 25 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1acwA6 VAL 25 HG23 0.00 0.09 -0.03 -0.04 0.95 0.97 1acwA6 CYS 26 H 0.00 0.28 -0.06 -0.55 8.50 8.17 1acwA6 CYS 26 HA 0.01 0.07 0.33 -0.75 4.58 4.23 1acwA6 CYS 26 HB2 0.01 -0.05 -0.10 -0.04 2.97 2.79 1acwA6 CYS 26 HB3 0.01 0.03 0.06 -0.04 2.97 3.02 1acwA6 GLU 27 H 0.01 0.60 0.14 -0.55 8.60 8.80 1acwA6 GLU 27 HA 0.00 0.21 0.84 -0.75 4.29 4.59 1acwA6 GLU 27 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 1acwA6 GLU 27 HB3 0.00 -0.10 0.22 -0.04 1.99 2.07 1acwA6 GLU 27 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1acwA6 GLU 27 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 1acwA6 PRO 28 HA 0.01 0.06 0.47 -0.51 4.44 4.46 1acwA6 PRO 28 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1acwA6 PRO 28 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 1acwA6 PRO 28 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1acwA6 PRO 28 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1acwA6 PRO 28 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1acwA6 PRO 28 HD3 0.01 0.39 0.12 -0.04 3.65 4.12 1acwA6 ILE 29 H 0.00 0.31 0.08 -0.55 8.25 8.09 1acwA6 ILE 29 HA 0.00 0.13 0.51 -0.75 4.18 4.07 1acwA6 ILE 29 HB 0.00 0.25 0.17 -0.04 1.89 2.27 1acwA6 ILE 29 HG12 0.00 -0.06 0.01 -0.04 1.49 1.40 1acwA6 ILE 29 HG13 0.00 -0.03 -0.19 -0.04 1.21 0.95 1acwA6 ILE 29 HG23 0.00 -0.03 0.05 -0.04 0.93 0.92 1acwA6 ILE 29 HD13 0.00 0.00 0.17 -0.04 0.88 1.01