============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 5 0.900 -16.057 -3.498 9.186 -99.200 -91.000 HIS 9 0.900 -10.813 -5.619 4.665 -99.200 -91.000 PHE 22 1.000 4.884 0.327 1.461 -99.200 -91.000 PHE 23 1.000 3.097 -4.964 -7.076 -99.200 -91.000 HIS 25 0.900 9.300 3.266 -2.418 -99.200 -91.000 HIS 26 0.900 8.908 -5.858 -0.252 -99.200 -91.000 HIS 32 0.900 13.221 -4.058 8.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA28 ALA 1 HA 0.01 -0.11 0.21 -0.75 4.34 3.71 1bzgA28 ALA 1 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1bzgA28 VAL 2 H 0.02 0.04 0.07 -0.55 8.24 7.82 1bzgA28 VAL 2 HA 0.04 -0.03 0.36 -0.75 4.13 3.74 1bzgA28 VAL 2 HB 0.02 -0.00 0.13 -0.04 2.12 2.22 1bzgA28 VAL 2 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 1bzgA28 VAL 2 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 1bzgA28 SER 3 H 0.05 0.10 0.23 -0.55 8.46 8.30 1bzgA28 SER 3 HA 0.03 0.20 0.76 -0.75 4.49 4.73 1bzgA28 SER 3 HB2 0.03 0.16 0.05 -0.04 3.95 4.16 1bzgA28 SER 3 HB3 0.06 0.05 -0.01 -0.04 3.93 4.00 1bzgA28 GLU 4 H 0.04 0.19 0.17 -0.55 8.60 8.45 1bzgA28 GLU 4 HA 0.01 0.14 0.53 -0.75 4.29 4.21 1bzgA28 GLU 4 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 1bzgA28 GLU 4 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 1bzgA28 GLU 4 HG2 -0.07 0.01 -0.03 -0.04 2.34 2.21 1bzgA28 GLU 4 HG3 -0.03 0.03 0.09 -0.04 2.34 2.39 1bzgA28 HIS 5 H 0.12 0.06 0.00 -0.55 8.41 8.04 1bzgA28 HIS 5 HA 0.02 0.07 0.36 -0.75 4.63 4.32 1bzgA28 HIS 5 HB2 -0.02 -0.04 0.08 -0.04 3.26 3.24 1bzgA28 HIS 5 HB3 -0.00 0.02 -0.08 -0.04 3.20 3.09 1bzgA28 HIS 5 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 1bzgA28 HIS 5 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1bzgA28 GLN 6 H 0.12 0.03 -1.07 -0.55 8.47 7.00 1bzgA28 GLN 6 HA 0.17 0.03 0.16 -0.75 4.36 3.96 1bzgA28 GLN 6 HB2 0.07 0.41 0.12 -0.04 2.15 2.70 1bzgA28 GLN 6 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 1bzgA28 GLN 6 HG2 0.11 0.03 0.00 -0.04 2.40 2.50 1bzgA28 GLN 6 HG3 0.08 -0.09 0.08 -0.04 2.39 2.42 1bzgA28 GLN 6 HE21 0.03 0.02 0.01 -0.04 6.97 7.00 1bzgA28 GLN 6 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1bzgA28 LEU 7 H 0.02 0.11 -0.05 -0.55 8.37 7.90 1bzgA28 LEU 7 HA 0.00 -0.03 0.39 -0.75 4.35 3.97 1bzgA28 LEU 7 HB2 0.02 0.14 -0.51 -0.04 1.64 1.25 1bzgA28 LEU 7 HB3 0.01 0.03 0.19 -0.04 1.64 1.83 1bzgA28 LEU 7 HG 0.00 -0.06 0.07 -0.04 1.64 1.60 1bzgA28 LEU 7 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1bzgA28 LEU 7 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 1bzgA28 LEU 8 H 0.05 0.96 0.21 -0.55 8.37 9.04 1bzgA28 LEU 8 HA 0.05 -0.00 0.47 -0.75 4.35 4.11 1bzgA28 LEU 8 HB2 0.02 -0.06 0.15 -0.04 1.64 1.71 1bzgA28 LEU 8 HB3 0.07 0.25 0.23 -0.04 1.64 2.14 1bzgA28 LEU 8 HG 0.27 0.01 -0.25 -0.04 1.64 1.63 1bzgA28 LEU 8 HD13 0.08 -0.02 0.12 -0.04 0.93 1.06 1bzgA28 LEU 8 HD23 0.07 -0.02 0.02 -0.04 0.89 0.93 1bzgA28 HIS 9 H 0.18 0.62 -0.41 -0.55 8.41 8.25 1bzgA28 HIS 9 HA 0.04 0.13 0.50 -0.75 4.63 4.55 1bzgA28 HIS 9 HB2 0.09 -0.01 -0.18 -0.04 3.26 3.11 1bzgA28 HIS 9 HB3 0.06 -0.14 -0.41 -0.04 3.20 2.67 1bzgA28 HIS 9 HD2 -0.00 0.04 -0.05 -0.04 6.97 6.90 1bzgA28 HIS 9 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 1bzgA28 ASP 10 H 0.01 0.46 -0.98 -0.55 8.40 7.35 1bzgA28 ASP 10 HA -0.08 -0.07 0.34 -0.75 4.63 4.07 1bzgA28 ASP 10 HB2 -0.02 0.22 0.15 -0.04 2.71 3.01 1bzgA28 ASP 10 HB3 -0.03 -0.00 0.10 -0.04 2.70 2.72 1bzgA28 LYS 11 H -0.13 0.11 0.17 -0.55 8.42 8.01 1bzgA28 LYS 11 HA -0.26 0.20 0.57 -0.75 4.32 4.07 1bzgA28 LYS 11 HB2 -0.10 -0.05 0.16 -0.04 1.87 1.84 1bzgA28 LYS 11 HB3 -0.07 0.01 0.14 -0.04 1.79 1.83 1bzgA28 LYS 11 HG2 -0.24 0.09 0.03 -0.04 1.46 1.30 1bzgA28 LYS 11 HG3 -0.06 0.00 0.04 -0.04 1.46 1.40 1bzgA28 LYS 11 HD2 -0.07 -0.05 0.16 -0.04 1.69 1.68 1bzgA28 LYS 11 HD3 -0.03 0.03 0.02 -0.04 1.68 1.65 1bzgA28 LYS 11 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1bzgA28 LYS 11 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1bzgA28 GLY 12 H -0.08 -0.01 -0.69 -0.55 8.43 7.10 1bzgA28 GLY 12 HA2 -0.05 0.19 0.92 -0.51 4.01 4.57 1bzgA28 GLY 12 HA3 -0.04 0.01 0.27 -0.51 4.01 3.74 1bzgA28 LYS 13 H -0.06 0.15 -0.13 -0.55 8.42 7.83 1bzgA28 LYS 13 HA -0.02 0.10 0.32 -0.75 4.32 3.96 1bzgA28 LYS 13 HB2 -0.01 0.09 -0.01 -0.04 1.87 1.90 1bzgA28 LYS 13 HB3 0.00 -0.08 0.17 -0.04 1.79 1.83 1bzgA28 LYS 13 HG2 -0.04 0.05 0.07 -0.04 1.46 1.50 1bzgA28 LYS 13 HG3 0.00 0.09 0.04 -0.04 1.46 1.56 1bzgA28 LYS 13 HD2 -0.01 0.00 0.04 -0.04 1.69 1.69 1bzgA28 LYS 13 HD3 -0.02 -0.10 -0.06 -0.04 1.68 1.46 1bzgA28 LYS 13 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1bzgA28 LYS 13 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1bzgA28 SER 14 H -0.00 0.21 0.09 -0.55 8.46 8.20 1bzgA28 SER 14 HA -0.01 0.02 0.48 -0.75 4.49 4.22 1bzgA28 SER 14 HB2 0.01 0.07 0.23 -0.04 3.95 4.22 1bzgA28 SER 14 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 1bzgA28 ILE 15 H -0.02 1.00 0.05 -0.55 8.25 8.74 1bzgA28 ILE 15 HA 0.01 0.22 0.81 -0.75 4.18 4.47 1bzgA28 ILE 15 HB -0.02 0.10 -0.05 -0.04 1.89 1.89 1bzgA28 ILE 15 HG12 -0.04 0.15 -0.50 -0.04 1.49 1.07 1bzgA28 ILE 15 HG13 -0.07 0.13 -0.17 -0.04 1.21 1.06 1bzgA28 ILE 15 HG23 0.05 0.02 -0.03 -0.04 0.93 0.92 1bzgA28 ILE 15 HD13 0.02 0.00 -0.64 -0.04 0.88 0.22 1bzgA28 GLN 16 H -0.03 0.36 0.17 -0.55 8.47 8.42 1bzgA28 GLN 16 HA -0.03 0.12 0.46 -0.75 4.36 4.16 1bzgA28 GLN 16 HB2 -0.06 0.10 0.18 -0.04 2.15 2.33 1bzgA28 GLN 16 HB3 -0.09 -0.00 0.11 -0.04 2.02 2.00 1bzgA28 GLN 16 HG2 -0.04 0.06 0.20 -0.04 2.40 2.58 1bzgA28 GLN 16 HG3 -0.04 0.02 0.18 -0.04 2.39 2.51 1bzgA28 GLN 16 HE21 -0.02 0.15 0.09 -0.04 6.97 7.15 1bzgA28 GLN 16 HE22 0.00 -0.02 0.04 -0.04 7.69 7.66 1bzgA28 ASP 17 H -0.03 0.07 -0.23 -0.55 8.40 7.66 1bzgA28 ASP 17 HA -0.08 0.12 0.62 -0.75 4.63 4.55 1bzgA28 ASP 17 HB2 -0.04 0.07 0.03 -0.04 2.71 2.73 1bzgA28 ASP 17 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.63 1bzgA28 LEU 18 H 0.02 0.02 -0.84 -0.55 8.37 7.03 1bzgA28 LEU 18 HA 0.12 0.04 0.29 -0.75 4.35 4.05 1bzgA28 LEU 18 HB2 0.03 0.30 0.26 -0.04 1.64 2.19 1bzgA28 LEU 18 HB3 0.03 0.03 -0.02 -0.04 1.64 1.63 1bzgA28 LEU 18 HG 0.03 -0.01 0.08 -0.04 1.64 1.70 1bzgA28 LEU 18 HD13 0.12 -0.00 0.07 -0.04 0.93 1.08 1bzgA28 LEU 18 HD23 0.06 -0.01 0.06 -0.04 0.89 0.96 1bzgA28 ARG 19 H 0.05 0.07 -1.26 -0.55 8.46 6.77 1bzgA28 ARG 19 HA 0.12 0.10 0.57 -0.75 4.34 4.37 1bzgA28 ARG 19 HB2 0.04 0.00 0.03 -0.04 1.90 1.92 1bzgA28 ARG 19 HB3 0.03 0.09 0.15 -0.04 1.80 2.03 1bzgA28 ARG 19 HG2 0.25 0.02 -0.28 -0.04 1.67 1.63 1bzgA28 ARG 19 HG3 0.20 -0.03 -0.08 -0.04 1.67 1.72 1bzgA28 ARG 19 HD2 0.10 -0.00 0.08 -0.04 3.22 3.35 1bzgA28 ARG 19 HD3 0.22 -0.02 -0.00 -0.04 3.22 3.37 1bzgA28 ARG 20 H -0.06 1.12 0.35 -0.55 8.46 9.32 1bzgA28 ARG 20 HA -0.18 -0.03 0.41 -0.75 4.34 3.79 1bzgA28 ARG 20 HB2 -0.26 0.11 0.22 -0.04 1.90 1.93 1bzgA28 ARG 20 HB3 -0.20 -0.01 0.02 -0.04 1.80 1.57 1bzgA28 ARG 20 HG2 -2.27 -0.01 0.11 -0.04 1.67 -0.54 1bzgA28 ARG 20 HG3 -0.67 -0.02 0.03 -0.04 1.67 0.98 1bzgA28 ARG 20 HD2 -0.24 -0.06 0.13 -0.04 3.22 3.00 1bzgA28 ARG 20 HD3 -0.68 0.01 0.04 -0.04 3.22 2.54 1bzgA28 ARG 21 H 0.10 0.74 -0.76 -0.55 8.46 7.99 1bzgA28 ARG 21 HA -0.02 -0.02 0.40 -0.75 4.34 3.94 1bzgA28 ARG 21 HB2 0.12 0.18 -0.00 -0.04 1.90 2.15 1bzgA28 ARG 21 HB3 -0.32 -0.01 -0.06 -0.04 1.80 1.38 1bzgA28 ARG 21 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.53 1bzgA28 ARG 21 HG3 -0.02 -0.07 -0.10 -0.04 1.67 1.44 1bzgA28 ARG 21 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.18 1bzgA28 ARG 21 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1bzgA28 PHE 22 H 0.47 0.41 -0.17 -0.55 8.34 8.50 1bzgA28 PHE 22 HA 0.12 0.07 0.55 -0.75 4.62 4.60 1bzgA28 PHE 22 HB2 0.02 0.09 0.13 -0.04 3.15 3.35 1bzgA28 PHE 22 HB3 0.06 -0.08 0.04 -0.04 3.06 3.03 1bzgA28 PHE 22 HD2 0.02 0.11 0.11 -0.04 7.28 7.48 1bzgA28 PHE 22 HE2 -0.04 0.02 0.04 -0.04 7.38 7.36 1bzgA28 PHE 22 HZ -0.05 -0.04 -0.00 -0.04 7.32 7.19 1bzgA28 PHE 23 H 0.40 0.45 -0.26 -0.55 8.34 8.38 1bzgA28 PHE 23 HA 0.11 -0.04 0.25 -0.75 4.62 4.19 1bzgA28 PHE 23 HB2 0.07 0.25 0.35 -0.04 3.15 3.78 1bzgA28 PHE 23 HB3 0.06 -0.04 0.07 -0.04 3.06 3.12 1bzgA28 PHE 23 HD2 0.05 0.02 -0.11 -0.04 7.28 7.20 1bzgA28 PHE 23 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 1bzgA28 PHE 23 HZ 0.02 -0.01 0.00 -0.04 7.32 7.30 1bzgA28 LEU 24 H 0.27 0.24 -0.15 -0.55 8.37 8.19 1bzgA28 LEU 24 HA 0.06 0.01 0.44 -0.75 4.35 4.11 1bzgA28 LEU 24 HB2 0.11 0.04 0.10 -0.04 1.64 1.85 1bzgA28 LEU 24 HB3 -0.00 0.04 -0.06 -0.04 1.64 1.58 1bzgA28 LEU 24 HG 0.05 -0.00 0.01 -0.04 1.64 1.66 1bzgA28 LEU 24 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1bzgA28 LEU 24 HD23 0.18 -0.04 -0.03 -0.04 0.89 0.96 1bzgA28 HIS 25 H 0.26 0.08 -0.24 -0.55 8.41 7.97 1bzgA28 HIS 25 HA 0.04 0.16 0.38 -0.75 4.63 4.46 1bzgA28 HIS 25 HB2 0.01 -0.07 0.24 -0.04 3.26 3.40 1bzgA28 HIS 25 HB3 0.11 0.02 0.01 -0.04 3.20 3.29 1bzgA28 HIS 25 HD2 -0.08 0.06 0.10 -0.04 6.97 7.01 1bzgA28 HIS 25 HE1 -0.04 -0.05 0.03 -0.04 7.75 7.64 1bzgA28 HIS 26 H 0.35 1.21 -0.23 -0.55 8.41 9.20 1bzgA28 HIS 26 HA 0.13 -0.09 0.21 -0.75 4.63 4.13 1bzgA28 HIS 26 HB2 0.14 0.09 -0.08 -0.04 3.26 3.37 1bzgA28 HIS 26 HB3 0.01 -0.09 0.07 -0.04 3.20 3.14 1bzgA28 HIS 26 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1bzgA28 HIS 26 HE1 0.04 -0.02 -0.12 -0.04 7.75 7.60 1bzgA28 LEU 27 H 0.09 0.33 -0.04 -0.55 8.37 8.21 1bzgA28 LEU 27 HA -0.07 -0.05 0.35 -0.75 4.35 3.83 1bzgA28 LEU 27 HB2 -0.02 0.07 0.03 -0.04 1.64 1.67 1bzgA28 LEU 27 HB3 -0.04 -0.07 0.09 -0.04 1.64 1.58 1bzgA28 LEU 27 HG -0.06 0.24 0.14 -0.04 1.64 1.92 1bzgA28 LEU 27 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.77 1bzgA28 LEU 27 HD23 -0.04 -0.04 -0.03 -0.04 0.89 0.74 1bzgA28 ILE 28 H 0.02 0.48 -0.85 -0.55 8.25 7.35 1bzgA28 ILE 28 HA -0.03 0.02 0.90 -0.75 4.18 4.32 1bzgA28 ILE 28 HB -0.08 0.17 0.07 -0.04 1.89 2.01 1bzgA28 ILE 28 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 1bzgA28 ILE 28 HG13 -0.02 -0.05 -0.21 -0.04 1.21 0.88 1bzgA28 ILE 28 HG23 -0.08 -0.04 -0.07 -0.04 0.93 0.71 1bzgA28 ILE 28 HD13 -0.04 -0.04 -0.04 -0.04 0.88 0.72 1bzgA28 ALA 29 H -0.02 0.09 -0.04 -0.55 8.40 7.89 1bzgA28 ALA 29 HA 0.02 -0.11 0.34 -0.75 4.34 3.83 1bzgA28 ALA 29 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 1bzgA28 GLU 30 H -0.01 0.00 0.09 -0.55 8.60 8.14 1bzgA28 GLU 30 HA 0.22 0.10 0.51 -0.75 4.29 4.37 1bzgA28 GLU 30 HB2 -0.19 -0.10 -0.04 -0.04 2.09 1.71 1bzgA28 GLU 30 HB3 -0.44 0.03 0.12 -0.04 1.99 1.66 1bzgA28 GLU 30 HG2 -0.15 0.13 0.13 -0.04 2.34 2.42 1bzgA28 GLU 30 HG3 -0.06 -0.09 0.23 -0.04 2.34 2.38 1bzgA28 ILE 31 H 0.23 0.25 0.08 -0.55 8.25 8.27 1bzgA28 ILE 31 HA 0.17 0.05 0.72 -0.75 4.18 4.37 1bzgA28 ILE 31 HB 0.11 0.07 0.08 -0.04 1.89 2.10 1bzgA28 ILE 31 HG12 0.18 0.10 0.08 -0.04 1.49 1.82 1bzgA28 ILE 31 HG13 0.11 -0.05 -0.00 -0.04 1.21 1.23 1bzgA28 ILE 31 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.90 1bzgA28 ILE 31 HD13 0.10 0.00 -0.40 -0.04 0.88 0.55 1bzgA28 HIS 32 H 0.39 0.14 0.10 -0.55 8.41 8.50 1bzgA28 HIS 32 HA 0.06 -0.06 0.35 -0.75 4.63 4.23 1bzgA28 HIS 32 HB2 0.02 -0.03 0.03 -0.04 3.26 3.25 1bzgA28 HIS 32 HB3 0.03 0.01 0.12 -0.04 3.20 3.32 1bzgA28 HIS 32 HD2 0.03 -0.01 0.12 -0.04 6.97 7.06 1bzgA28 HIS 32 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1bzgA28 THR 33 H -0.02 0.04 0.25 -0.55 8.28 8.01 1bzgA28 THR 33 HA -0.08 -0.00 0.34 -0.75 4.39 3.89 1bzgA28 THR 33 HB -0.15 0.09 -0.04 -0.04 4.32 4.19 1bzgA28 THR 33 HG23 -0.06 -0.02 0.08 -0.04 1.22 1.18 1bzgA28 ALA 34 H -0.08 -0.02 0.06 -0.55 8.40 7.81 1bzgA28 ALA 34 HA -0.05 -0.01 0.20 -0.75 4.34 3.72 1bzgA28 ALA 34 HB3 -0.15 0.02 -0.11 -0.04 1.41 1.13