============================================================================= 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 8.861 -3.277 -13.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA17 VAL 1 HA -0.00 -0.08 0.19 -0.75 4.13 3.48 1acwA17 VAL 1 HB -0.00 -0.02 -0.05 -0.04 2.12 2.01 1acwA17 VAL 1 HG13 -0.00 0.06 0.05 -0.04 0.97 1.04 1acwA17 VAL 1 HG23 0.00 -0.07 -0.47 -0.04 0.95 0.37 1acwA17 SER 2 H -0.00 0.09 0.09 -0.55 8.46 8.09 1acwA17 SER 2 HA 0.00 0.17 0.59 -0.75 4.49 4.50 1acwA17 SER 2 HB2 -0.00 0.14 0.11 -0.04 3.95 4.16 1acwA17 SER 2 HB3 -0.00 0.04 0.18 -0.04 3.93 4.11 1acwA17 CYS 3 H 0.00 0.22 0.13 -0.55 8.50 8.30 1acwA17 CYS 3 HA 0.01 0.20 0.77 -0.75 4.58 4.80 1acwA17 CYS 3 HB2 0.00 0.01 0.13 -0.04 2.97 3.07 1acwA17 CYS 3 HB3 0.00 0.05 0.20 -0.04 2.97 3.18 1acwA17 GLU 4 H 0.01 -0.09 -0.42 -0.55 8.60 7.56 1acwA17 GLU 4 HA 0.01 0.29 0.89 -0.75 4.29 4.73 1acwA17 GLU 4 HB2 0.01 0.08 -0.09 -0.04 2.09 2.04 1acwA17 GLU 4 HB3 0.01 -0.11 0.11 -0.04 1.99 1.95 1acwA17 GLU 4 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1acwA17 GLU 4 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.09 1acwA17 ASP 5 H 0.01 0.06 0.09 -0.55 8.40 8.02 1acwA17 ASP 5 HA 0.03 0.13 0.48 -0.75 4.63 4.52 1acwA17 ASP 5 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 1acwA17 ASP 5 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 1acwA17 CYS 6 H 0.01 -0.01 -0.18 -0.55 8.50 7.78 1acwA17 CYS 6 HA 0.03 0.08 0.33 -0.75 4.58 4.27 1acwA17 CYS 6 HB2 0.01 -0.02 0.08 -0.04 2.97 3.00 1acwA17 CYS 6 HB3 0.01 0.10 0.05 -0.04 2.97 3.10 1acwA17 PRO 7 HA 0.02 0.09 0.37 -0.51 4.44 4.41 1acwA17 PRO 7 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 1acwA17 PRO 7 HB3 0.01 0.13 0.06 -0.04 2.02 2.18 1acwA17 PRO 7 HG2 0.01 0.16 -0.14 -0.04 2.03 2.02 1acwA17 PRO 7 HG3 0.01 0.17 -0.28 -0.04 2.03 1.89 1acwA17 PRO 7 HD2 0.02 -0.24 -0.97 -0.04 3.68 2.45 1acwA17 PRO 7 HD3 0.02 0.18 -0.15 -0.04 3.65 3.66 1acwA17 GLU 8 H 0.03 0.46 -0.27 -0.55 8.60 8.28 1acwA17 GLU 8 HA 0.01 0.06 0.44 -0.75 4.29 4.04 1acwA17 GLU 8 HB2 0.03 0.21 0.25 -0.04 2.09 2.54 1acwA17 GLU 8 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 1acwA17 GLU 8 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1acwA17 GLU 8 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1acwA17 HIS 9 H 0.12 0.63 -0.14 -0.55 8.41 8.48 1acwA17 HIS 9 HA 0.00 0.02 0.41 -0.75 4.63 4.30 1acwA17 HIS 9 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 1acwA17 HIS 9 HB3 0.00 0.09 0.03 -0.04 3.20 3.28 1acwA17 HIS 9 HD2 0.00 0.02 -0.10 -0.04 6.97 6.84 1acwA17 HIS 9 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 1acwA17 CYS 10 H 0.06 0.18 -0.67 -0.55 8.50 7.52 1acwA17 CYS 10 HA 0.00 0.01 0.40 -0.75 4.58 4.24 1acwA17 CYS 10 HB2 0.03 0.11 0.13 -0.04 2.97 3.20 1acwA17 CYS 10 HB3 0.01 0.25 -0.11 -0.04 2.97 3.09 1acwA17 SER 11 H -0.01 0.39 -0.29 -0.55 8.46 8.01 1acwA17 SER 11 HA -0.02 0.01 0.40 -0.75 4.49 4.13 1acwA17 SER 11 HB2 -0.02 0.20 0.19 -0.04 3.95 4.28 1acwA17 SER 11 HB3 -0.02 -0.08 0.06 -0.04 3.93 3.85 1acwA17 THR 12 H -0.10 0.29 -0.50 -0.55 8.28 7.43 1acwA17 THR 12 HA -0.08 -0.03 0.33 -0.75 4.39 3.86 1acwA17 THR 12 HB -0.26 0.13 0.07 -0.04 4.32 4.22 1acwA17 THR 12 HG23 -0.15 -0.03 -0.04 -0.04 1.22 0.96 1acwA17 GLN 13 H -0.07 0.28 -0.49 -0.55 8.47 7.64 1acwA17 GLN 13 HA -0.03 0.18 0.86 -0.75 4.36 4.61 1acwA17 GLN 13 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1acwA17 GLN 13 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.86 1acwA17 GLN 13 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.34 1acwA17 GLN 13 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.29 1acwA17 GLN 13 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1acwA17 GLN 13 HE22 -0.08 0.00 -0.03 -0.04 7.69 7.54 1acwA17 LYS 14 H -0.03 0.60 -0.18 -0.55 8.42 8.25 1acwA17 LYS 14 HA -0.01 0.01 0.31 -0.75 4.32 3.88 1acwA17 LYS 14 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.93 1acwA17 LYS 14 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1acwA17 LYS 14 HG2 -0.01 -0.04 -0.48 -0.04 1.46 0.89 1acwA17 LYS 14 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 1acwA17 LYS 14 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1acwA17 LYS 14 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1acwA17 LYS 14 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 1acwA17 LYS 14 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1acwA17 ALA 15 H -0.02 0.42 -0.38 -0.55 8.40 7.87 1acwA17 ALA 15 HA -0.00 0.07 0.71 -0.75 4.34 4.36 1acwA17 ALA 15 HB3 -0.00 -0.04 -0.06 -0.04 1.41 1.27 1acwA17 GLN 16 H 0.00 0.58 0.27 -0.55 8.47 8.77 1acwA17 GLN 16 HA 0.00 0.08 0.66 -0.75 4.36 4.34 1acwA17 GLN 16 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1acwA17 GLN 16 HB3 0.00 -0.04 -0.05 -0.04 2.02 1.89 1acwA17 GLN 16 HG2 0.00 -0.00 -0.09 -0.04 2.40 2.26 1acwA17 GLN 16 HG3 -0.00 0.09 -0.08 -0.04 2.39 2.36 1acwA17 GLN 16 HE21 0.00 0.07 -0.05 -0.04 6.97 6.94 1acwA17 GLN 16 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1acwA17 ALA 17 H 0.01 0.20 0.07 -0.55 8.40 8.13 1acwA17 ALA 17 HA 0.01 0.36 0.70 -0.75 4.34 4.66 1acwA17 ALA 17 HB3 0.02 -0.01 -0.20 -0.04 1.41 1.17 1acwA17 LYS 18 H 0.01 0.70 0.10 -0.55 8.42 8.68 1acwA17 LYS 18 HA 0.00 0.09 0.63 -0.75 4.32 4.30 1acwA17 LYS 18 HB2 0.00 0.07 0.08 -0.04 1.87 1.98 1acwA17 LYS 18 HB3 0.00 -0.02 0.21 -0.04 1.79 1.94 1acwA17 LYS 18 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 1acwA17 LYS 18 HG3 0.00 0.00 -0.03 -0.04 1.46 1.39 1acwA17 LYS 18 HD2 0.00 0.01 -0.00 -0.04 1.69 1.67 1acwA17 LYS 18 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1acwA17 LYS 18 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1acwA17 LYS 18 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1acwA17 CYS 19 H 0.01 0.26 0.11 -0.55 8.50 8.33 1acwA17 CYS 19 HA 0.00 0.12 0.45 -0.75 4.58 4.41 1acwA17 CYS 19 HB2 0.01 0.01 0.02 -0.04 2.97 2.97 1acwA17 CYS 19 HB3 0.00 0.00 0.17 -0.04 2.97 3.11 1acwA17 ASP 20 H 0.00 0.85 0.20 -0.55 8.40 8.90 1acwA17 ASP 20 HA 0.00 0.08 0.75 -0.75 4.63 4.71 1acwA17 ASP 20 HB2 0.00 -0.00 -0.32 -0.04 2.71 2.35 1acwA17 ASP 20 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 1acwA17 ASN 21 H 0.00 0.16 0.12 -0.55 8.53 8.27 1acwA17 ASN 21 HA 0.00 0.02 0.32 -0.75 4.76 4.35 1acwA17 ASN 21 HB2 0.00 -0.05 -0.16 -0.04 2.88 2.63 1acwA17 ASN 21 HB3 0.00 0.16 0.13 -0.04 2.79 3.04 1acwA17 ASN 21 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1acwA17 ASN 21 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1acwA17 ASP 22 H 0.00 0.00 -0.31 -0.55 8.40 7.55 1acwA17 ASP 22 HA 0.00 0.05 0.18 -0.75 4.63 4.11 1acwA17 ASP 22 HB2 0.00 -0.13 -0.24 -0.04 2.71 2.30 1acwA17 ASP 22 HB3 0.00 0.14 0.17 -0.04 2.70 2.97 1acwA17 LYS 23 H 0.00 0.13 -0.60 -0.55 8.42 7.40 1acwA17 LYS 23 HA 0.00 0.11 0.77 -0.75 4.32 4.44 1acwA17 LYS 23 HB2 0.00 0.20 0.08 -0.04 1.87 2.11 1acwA17 LYS 23 HB3 0.00 -0.08 -0.03 -0.04 1.79 1.64 1acwA17 LYS 23 HG2 0.00 -0.06 0.03 -0.04 1.46 1.39 1acwA17 LYS 23 HG3 0.00 0.19 -0.37 -0.04 1.46 1.24 1acwA17 LYS 23 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1acwA17 LYS 23 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.57 1acwA17 LYS 23 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1acwA17 LYS 23 HE3 0.00 0.17 0.02 -0.04 2.99 3.14 1acwA17 CYS 24 H 0.00 0.18 -0.02 -0.55 8.50 8.11 1acwA17 CYS 24 HA 0.01 0.22 0.51 -0.75 4.58 4.57 1acwA17 CYS 24 HB2 0.01 0.03 -0.13 -0.04 2.97 2.83 1acwA17 CYS 24 HB3 0.01 -0.02 0.06 -0.04 2.97 2.98 1acwA17 VAL 25 H 0.01 0.63 0.10 -0.55 8.24 8.43 1acwA17 VAL 25 HA 0.01 0.13 0.77 -0.75 4.13 4.28 1acwA17 VAL 25 HB 0.00 0.02 0.00 -0.04 2.12 2.11 1acwA17 VAL 25 HG13 0.00 -0.03 0.20 -0.04 0.97 1.09 1acwA17 VAL 25 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 1acwA17 CYS 26 H 0.01 0.19 0.10 -0.55 8.50 8.25 1acwA17 CYS 26 HA 0.01 0.17 0.59 -0.75 4.58 4.60 1acwA17 CYS 26 HB2 0.02 -0.02 0.06 -0.04 2.97 2.99 1acwA17 CYS 26 HB3 0.03 0.02 -0.14 -0.04 2.97 2.84 1acwA17 GLU 27 H 0.01 0.49 0.19 -0.55 8.60 8.75 1acwA17 GLU 27 HA 0.01 0.14 0.80 -0.75 4.29 4.49 1acwA17 GLU 27 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 1acwA17 GLU 27 HB3 0.01 -0.01 -0.17 -0.04 1.99 1.77 1acwA17 GLU 27 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1acwA17 GLU 27 HG3 0.00 0.08 0.28 -0.04 2.34 2.66 1acwA17 PRO 28 HA -0.00 0.13 0.52 -0.51 4.44 4.58 1acwA17 PRO 28 HB2 -0.00 0.10 -0.00 -0.04 2.28 2.34 1acwA17 PRO 28 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1acwA17 PRO 28 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 1acwA17 PRO 28 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1acwA17 PRO 28 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 1acwA17 PRO 28 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1acwA17 ILE 29 H -0.00 0.20 0.09 -0.55 8.25 7.98 1acwA17 ILE 29 HA -0.00 0.14 0.38 -0.75 4.18 3.95 1acwA17 ILE 29 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 1acwA17 ILE 29 HG12 -0.00 0.15 0.15 -0.04 1.49 1.75 1acwA17 ILE 29 HG13 -0.00 -0.05 0.10 -0.04 1.21 1.21 1acwA17 ILE 29 HG23 -0.00 -0.01 0.06 -0.04 0.93 0.93 1acwA17 ILE 29 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78