============================================================================= 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 -3.790 5.205 10.345 -99.200 -91.000 HIS 9 0.900 -3.997 -0.233 7.072 -99.200 -91.000 PHE 22 1.000 3.618 -0.165 1.056 -99.200 -91.000 PHE 23 1.000 3.059 -3.929 -7.963 -99.200 -91.000 HIS 25 0.900 9.676 3.202 -1.240 -99.200 -91.000 HIS 26 0.900 7.603 -5.553 -0.224 -99.200 -91.000 HIS 32 0.900 19.770 -4.830 5.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA8 ALA 1 HA 0.01 -0.06 0.16 -0.75 4.34 3.70 1bzgA8 ALA 1 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1bzgA8 VAL 2 H 0.02 0.06 0.04 -0.55 8.24 7.80 1bzgA8 VAL 2 HA 0.02 -0.00 0.30 -0.75 4.13 3.70 1bzgA8 VAL 2 HB 0.03 0.02 -0.05 -0.04 2.12 2.07 1bzgA8 VAL 2 HG13 0.04 0.00 0.05 -0.04 0.97 1.02 1bzgA8 VAL 2 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1bzgA8 SER 3 H 0.04 0.06 0.13 -0.55 8.46 8.14 1bzgA8 SER 3 HA 0.05 0.05 0.42 -0.75 4.49 4.25 1bzgA8 SER 3 HB2 0.05 0.06 0.12 -0.04 3.95 4.14 1bzgA8 SER 3 HB3 0.07 0.01 0.17 -0.04 3.93 4.14 1bzgA8 GLU 4 H 0.04 0.15 0.23 -0.55 8.60 8.47 1bzgA8 GLU 4 HA 0.03 0.11 0.35 -0.75 4.29 4.02 1bzgA8 GLU 4 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 1bzgA8 GLU 4 HB3 0.01 -0.08 0.13 -0.04 1.99 2.00 1bzgA8 GLU 4 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1bzgA8 GLU 4 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1bzgA8 HIS 5 H 0.13 0.03 -0.19 -0.55 8.41 7.83 1bzgA8 HIS 5 HA 0.03 0.03 0.31 -0.75 4.63 4.25 1bzgA8 HIS 5 HB2 -0.00 -0.05 0.05 -0.04 3.26 3.22 1bzgA8 HIS 5 HB3 0.02 0.02 -0.13 -0.04 3.20 3.06 1bzgA8 HIS 5 HD2 0.07 -0.05 -0.10 -0.04 6.97 6.84 1bzgA8 HIS 5 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1bzgA8 GLN 6 H 0.14 0.40 -0.92 -0.55 8.47 7.54 1bzgA8 GLN 6 HA 0.17 0.02 0.14 -0.75 4.36 3.93 1bzgA8 GLN 6 HB2 0.07 0.38 0.01 -0.04 2.15 2.58 1bzgA8 GLN 6 HB3 0.05 -0.08 -0.03 -0.04 2.02 1.91 1bzgA8 GLN 6 HG2 0.14 -0.03 -0.01 -0.04 2.40 2.45 1bzgA8 GLN 6 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.35 1bzgA8 GLN 6 HE21 0.08 0.02 -0.10 -0.04 6.97 6.93 1bzgA8 GLN 6 HE22 -0.17 0.01 -0.16 -0.04 7.69 7.33 1bzgA8 LEU 7 H 0.03 0.10 -0.09 -0.55 8.37 7.86 1bzgA8 LEU 7 HA 0.01 -0.04 0.37 -0.75 4.35 3.95 1bzgA8 LEU 7 HB2 0.02 0.05 -0.54 -0.04 1.64 1.13 1bzgA8 LEU 7 HB3 0.02 0.04 0.25 -0.04 1.64 1.91 1bzgA8 LEU 7 HG 0.01 -0.07 0.06 -0.04 1.64 1.60 1bzgA8 LEU 7 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 1bzgA8 LEU 7 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1bzgA8 LEU 8 H 0.06 0.92 0.21 -0.55 8.37 9.02 1bzgA8 LEU 8 HA 0.05 -0.01 0.46 -0.75 4.35 4.10 1bzgA8 LEU 8 HB2 -0.01 -0.06 0.14 -0.04 1.64 1.66 1bzgA8 LEU 8 HB3 0.02 0.24 0.20 -0.04 1.64 2.06 1bzgA8 LEU 8 HG 0.29 0.01 -0.25 -0.04 1.64 1.65 1bzgA8 LEU 8 HD13 0.07 -0.02 0.12 -0.04 0.93 1.06 1bzgA8 LEU 8 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.72 1bzgA8 HIS 9 H 0.22 0.63 -0.43 -0.55 8.41 8.29 1bzgA8 HIS 9 HA 0.08 0.14 0.62 -0.75 4.63 4.71 1bzgA8 HIS 9 HB2 0.16 -0.03 -0.15 -0.04 3.26 3.20 1bzgA8 HIS 9 HB3 0.11 -0.10 -0.50 -0.04 3.20 2.67 1bzgA8 HIS 9 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.95 1bzgA8 HIS 9 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1bzgA8 ASP 10 H 0.03 0.44 -0.78 -0.55 8.40 7.54 1bzgA8 ASP 10 HA -0.06 -0.07 0.32 -0.75 4.63 4.07 1bzgA8 ASP 10 HB2 -0.01 0.19 0.11 -0.04 2.71 2.95 1bzgA8 ASP 10 HB3 -0.03 -0.01 0.00 -0.04 2.70 2.62 1bzgA8 LYS 11 H -0.09 0.13 0.13 -0.55 8.42 8.04 1bzgA8 LYS 11 HA -0.21 0.23 0.65 -0.75 4.32 4.24 1bzgA8 LYS 11 HB2 -0.06 -0.03 0.17 -0.04 1.87 1.91 1bzgA8 LYS 11 HB3 -0.05 0.01 0.24 -0.04 1.79 1.95 1bzgA8 LYS 11 HG2 -0.13 0.06 0.02 -0.04 1.46 1.36 1bzgA8 LYS 11 HG3 -0.04 -0.00 0.06 -0.04 1.46 1.44 1bzgA8 LYS 11 HD2 -0.05 -0.05 0.11 -0.04 1.69 1.67 1bzgA8 LYS 11 HD3 -0.09 0.06 0.05 -0.04 1.68 1.66 1bzgA8 LYS 11 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1bzgA8 LYS 11 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1bzgA8 GLY 12 H -0.08 0.16 -0.85 -0.55 8.43 7.11 1bzgA8 GLY 12 HA2 -0.03 0.17 0.75 -0.51 4.01 4.39 1bzgA8 GLY 12 HA3 -0.03 0.04 0.24 -0.51 4.01 3.74 1bzgA8 LYS 13 H -0.06 0.34 -0.06 -0.55 8.42 8.09 1bzgA8 LYS 13 HA -0.02 0.16 0.97 -0.75 4.32 4.68 1bzgA8 LYS 13 HB2 0.01 0.12 0.05 -0.04 1.87 2.01 1bzgA8 LYS 13 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 1bzgA8 LYS 13 HG2 -0.03 -0.18 -0.18 -0.04 1.46 1.03 1bzgA8 LYS 13 HG3 0.00 0.11 -0.04 -0.04 1.46 1.49 1bzgA8 LYS 13 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1bzgA8 LYS 13 HD3 -0.02 0.12 -0.81 -0.04 1.68 0.93 1bzgA8 LYS 13 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 1bzgA8 LYS 13 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1bzgA8 SER 14 H -0.03 0.26 0.13 -0.55 8.46 8.28 1bzgA8 SER 14 HA -0.06 -0.06 0.34 -0.75 4.49 3.95 1bzgA8 SER 14 HB2 -0.05 0.11 0.16 -0.04 3.95 4.12 1bzgA8 SER 14 HB3 -0.07 0.02 0.10 -0.04 3.93 3.94 1bzgA8 ILE 15 H -0.03 0.00 -0.79 -0.55 8.25 6.89 1bzgA8 ILE 15 HA 0.05 0.26 0.74 -0.75 4.18 4.48 1bzgA8 ILE 15 HB -0.01 0.07 -0.13 -0.04 1.89 1.78 1bzgA8 ILE 15 HG12 -0.05 0.03 -0.91 -0.04 1.49 0.51 1bzgA8 ILE 15 HG13 -0.03 0.06 -0.53 -0.04 1.21 0.66 1bzgA8 ILE 15 HG23 -0.04 0.06 0.02 -0.04 0.93 0.93 1bzgA8 ILE 15 HD13 -0.03 0.04 -0.18 -0.04 0.88 0.67 1bzgA8 GLN 16 H -0.03 0.00 -0.04 -0.55 8.47 7.86 1bzgA8 GLN 16 HA -0.02 0.20 0.43 -0.75 4.36 4.22 1bzgA8 GLN 16 HB2 -0.04 -0.06 0.02 -0.04 2.15 2.03 1bzgA8 GLN 16 HB3 -0.04 0.08 0.03 -0.04 2.02 2.06 1bzgA8 GLN 16 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.29 1bzgA8 GLN 16 HG3 -0.02 0.04 0.01 -0.04 2.39 2.37 1bzgA8 GLN 16 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1bzgA8 GLN 16 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 1bzgA8 ASP 17 H -0.07 -0.18 -0.62 -0.55 8.40 6.98 1bzgA8 ASP 17 HA -0.20 0.21 0.63 -0.75 4.63 4.51 1bzgA8 ASP 17 HB2 -0.10 -0.07 0.06 -0.04 2.71 2.56 1bzgA8 ASP 17 HB3 -0.12 0.12 0.03 -0.04 2.70 2.69 1bzgA8 LEU 18 H -0.10 0.29 -0.67 -0.55 8.37 7.34 1bzgA8 LEU 18 HA -0.53 0.01 0.39 -0.75 4.35 3.47 1bzgA8 LEU 18 HB2 0.02 0.06 0.38 -0.04 1.64 2.06 1bzgA8 LEU 18 HB3 0.18 -0.02 -0.01 -0.04 1.64 1.75 1bzgA8 LEU 18 HG -0.03 0.12 0.15 -0.04 1.64 1.84 1bzgA8 LEU 18 HD13 0.28 -0.00 0.03 -0.04 0.93 1.19 1bzgA8 LEU 18 HD23 -0.53 -0.03 0.06 -0.04 0.89 0.35 1bzgA8 ARG 19 H -0.08 0.22 -0.85 -0.55 8.46 7.20 1bzgA8 ARG 19 HA 0.14 0.06 0.29 -0.75 4.34 4.07 1bzgA8 ARG 19 HB2 0.07 0.01 0.05 -0.04 1.90 1.99 1bzgA8 ARG 19 HB3 -0.04 0.17 -0.07 -0.04 1.80 1.83 1bzgA8 ARG 19 HG2 0.01 0.00 -0.45 -0.04 1.67 1.19 1bzgA8 ARG 19 HG3 0.29 -0.03 -0.07 -0.04 1.67 1.82 1bzgA8 ARG 19 HD2 0.02 0.06 0.03 -0.04 3.22 3.30 1bzgA8 ARG 19 HD3 0.24 -0.03 -0.02 -0.04 3.22 3.37 1bzgA8 ARG 20 H -0.28 0.27 -0.36 -0.55 8.46 7.53 1bzgA8 ARG 20 HA -0.66 0.07 0.70 -0.75 4.34 3.70 1bzgA8 ARG 20 HB2 -1.09 -0.01 0.12 -0.04 1.90 0.88 1bzgA8 ARG 20 HB3 -0.64 0.04 0.17 -0.04 1.80 1.33 1bzgA8 ARG 20 HG2 -0.29 -0.08 0.04 -0.04 1.67 1.30 1bzgA8 ARG 20 HG3 -0.29 0.16 -0.14 -0.04 1.67 1.36 1bzgA8 ARG 20 HD2 -0.17 0.01 -0.20 -0.04 3.22 2.81 1bzgA8 ARG 20 HD3 -0.28 -0.03 -0.01 -0.04 3.22 2.86 1bzgA8 ARG 21 H -0.39 0.66 -0.09 -0.55 8.46 8.09 1bzgA8 ARG 21 HA -0.22 0.03 0.45 -0.75 4.34 3.84 1bzgA8 ARG 21 HB2 -0.76 -0.00 0.21 -0.04 1.90 1.31 1bzgA8 ARG 21 HB3 -0.58 -0.00 0.03 -0.04 1.80 1.21 1bzgA8 ARG 21 HG2 -0.24 -0.01 -0.01 -0.04 1.67 1.37 1bzgA8 ARG 21 HG3 -0.20 -0.00 0.03 -0.04 1.67 1.45 1bzgA8 ARG 21 HD2 -0.18 -0.03 -0.08 -0.04 3.22 2.88 1bzgA8 ARG 21 HD3 -0.28 0.17 -0.08 -0.04 3.22 2.99 1bzgA8 PHE 22 H -0.39 0.44 -0.49 -0.55 8.34 7.35 1bzgA8 PHE 22 HA 0.14 0.08 0.61 -0.75 4.62 4.70 1bzgA8 PHE 22 HB2 -0.08 0.09 0.02 -0.04 3.15 3.14 1bzgA8 PHE 22 HB3 -0.03 -0.05 -0.06 -0.04 3.06 2.88 1bzgA8 PHE 22 HD2 0.01 -0.02 -0.23 -0.04 7.28 7.00 1bzgA8 PHE 22 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.24 1bzgA8 PHE 22 HZ -0.03 -0.03 -0.02 -0.04 7.32 7.20 1bzgA8 PHE 23 H 0.21 0.03 -0.36 -0.55 8.34 7.67 1bzgA8 PHE 23 HA 0.08 0.02 0.41 -0.75 4.62 4.37 1bzgA8 PHE 23 HB2 -0.02 0.32 0.35 -0.04 3.15 3.77 1bzgA8 PHE 23 HB3 0.02 -0.04 0.08 -0.04 3.06 3.08 1bzgA8 PHE 23 HD2 0.01 0.15 -0.01 -0.04 7.28 7.40 1bzgA8 PHE 23 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.29 1bzgA8 PHE 23 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 1bzgA8 LEU 24 H 0.23 0.21 -0.17 -0.55 8.37 8.09 1bzgA8 LEU 24 HA 0.09 0.06 0.53 -0.75 4.35 4.28 1bzgA8 LEU 24 HB2 0.07 0.03 0.04 -0.04 1.64 1.74 1bzgA8 LEU 24 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 1bzgA8 LEU 24 HG 0.06 0.01 0.01 -0.04 1.64 1.68 1bzgA8 LEU 24 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1bzgA8 LEU 24 HD23 0.14 0.00 0.03 -0.04 0.89 1.03 1bzgA8 HIS 25 H 0.26 0.08 -0.25 -0.55 8.41 7.96 1bzgA8 HIS 25 HA 0.09 0.02 0.39 -0.75 4.63 4.38 1bzgA8 HIS 25 HB2 0.24 0.08 0.22 -0.04 3.26 3.76 1bzgA8 HIS 25 HB3 0.21 -0.02 0.04 -0.04 3.20 3.39 1bzgA8 HIS 25 HD2 0.06 0.02 -0.04 -0.04 6.97 6.96 1bzgA8 HIS 25 HE1 0.06 -0.03 0.01 -0.04 7.75 7.74 1bzgA8 HIS 26 H 0.32 0.60 -0.63 -0.55 8.41 8.15 1bzgA8 HIS 26 HA 0.04 0.11 0.61 -0.75 4.63 4.64 1bzgA8 HIS 26 HB2 0.18 0.14 -0.14 -0.04 3.26 3.40 1bzgA8 HIS 26 HB3 0.05 -0.07 0.07 -0.04 3.20 3.21 1bzgA8 HIS 26 HD2 0.05 -0.01 -0.06 -0.04 6.97 6.90 1bzgA8 HIS 26 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.58 1bzgA8 LEU 27 H 0.12 0.38 0.11 -0.55 8.37 8.44 1bzgA8 LEU 27 HA -0.05 0.05 0.40 -0.75 4.35 3.99 1bzgA8 LEU 27 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.69 1bzgA8 LEU 27 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 1bzgA8 LEU 27 HG -0.00 0.17 0.21 -0.04 1.64 1.98 1bzgA8 LEU 27 HD13 0.04 -0.06 -0.09 -0.04 0.93 0.78 1bzgA8 LEU 27 HD23 -0.07 -0.03 0.00 -0.04 0.89 0.75 1bzgA8 ILE 28 H 0.06 0.20 -0.94 -0.55 8.25 7.02 1bzgA8 ILE 28 HA 0.02 0.07 0.67 -0.75 4.18 4.19 1bzgA8 ILE 28 HB 0.08 0.10 0.09 -0.04 1.89 2.13 1bzgA8 ILE 28 HG12 0.05 -0.04 0.10 -0.04 1.49 1.55 1bzgA8 ILE 28 HG13 0.03 -0.03 0.12 -0.04 1.21 1.30 1bzgA8 ILE 28 HG23 0.14 -0.07 -0.16 -0.04 0.93 0.80 1bzgA8 ILE 28 HD13 0.08 -0.02 -0.02 -0.04 0.88 0.88 1bzgA8 ALA 29 H -0.04 0.44 -0.46 -0.55 8.40 7.80 1bzgA8 ALA 29 HA -0.07 -0.14 0.33 -0.75 4.34 3.70 1bzgA8 ALA 29 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 1bzgA8 GLU 30 H -0.12 0.03 0.02 -0.55 8.60 7.99 1bzgA8 GLU 30 HA -0.17 0.05 0.53 -0.75 4.29 3.95 1bzgA8 GLU 30 HB2 -0.22 -0.05 -0.07 -0.04 2.09 1.71 1bzgA8 GLU 30 HB3 -0.30 0.19 0.11 -0.04 1.99 1.96 1bzgA8 GLU 30 HG2 -0.17 0.22 -0.41 -0.04 2.34 1.94 1bzgA8 GLU 30 HG3 -0.14 -0.17 -0.00 -0.04 2.34 1.99 1bzgA8 ILE 31 H -0.17 0.17 0.07 -0.55 8.25 7.78 1bzgA8 ILE 31 HA -0.07 0.01 0.28 -0.75 4.18 3.65 1bzgA8 ILE 31 HB -0.03 0.15 -0.06 -0.04 1.89 1.90 1bzgA8 ILE 31 HG12 -0.10 -0.14 -0.55 -0.04 1.49 0.66 1bzgA8 ILE 31 HG13 -0.05 0.02 -0.13 -0.04 1.21 1.01 1bzgA8 ILE 31 HG23 0.02 0.00 0.04 -0.04 0.93 0.95 1bzgA8 ILE 31 HD13 -0.05 0.01 0.02 -0.04 0.88 0.82 1bzgA8 HIS 32 H -0.45 -0.06 -0.41 -0.55 8.41 6.94 1bzgA8 HIS 32 HA -0.03 -0.08 0.27 -0.75 4.63 4.04 1bzgA8 HIS 32 HB2 -0.02 0.19 0.01 -0.04 3.26 3.40 1bzgA8 HIS 32 HB3 -0.02 -0.01 0.07 -0.04 3.20 3.19 1bzgA8 HIS 32 HD2 -0.02 0.02 -0.22 -0.04 6.97 6.71 1bzgA8 HIS 32 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 1bzgA8 THR 33 H -0.03 -0.11 -0.06 -0.55 8.28 7.53 1bzgA8 THR 33 HA -0.02 -0.05 0.35 -0.75 4.39 3.92 1bzgA8 THR 33 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 1bzgA8 THR 33 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 1bzgA8 ALA 34 H -0.04 0.11 -0.03 -0.55 8.40 7.89 1bzgA8 ALA 34 HA -0.02 0.14 0.39 -0.75 4.34 4.10 1bzgA8 ALA 34 HB3 -0.03 0.06 -0.19 -0.04 1.41 1.21