============================================================================= 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 -18.706 -11.958 4.664 -99.200 -91.000 HIS 9 0.900 -18.934 -7.221 2.043 -99.200 -91.000 PHE 22 1.000 4.017 -0.771 1.201 -99.200 -91.000 PHE 23 1.000 3.828 -3.882 -8.588 -99.200 -91.000 HIS 25 0.900 8.895 3.537 -1.819 -99.200 -91.000 HIS 26 0.900 8.291 -5.440 0.001 -99.200 -91.000 HIS 32 0.900 16.738 1.079 7.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA9 ALA 1 HA -0.00 -0.06 0.12 -0.75 4.34 3.64 1bzgA9 ALA 1 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1bzgA9 VAL 2 H -0.01 0.02 0.07 -0.55 8.24 7.78 1bzgA9 VAL 2 HA -0.02 -0.08 0.36 -0.75 4.13 3.64 1bzgA9 VAL 2 HB -0.01 -0.05 0.13 -0.04 2.12 2.15 1bzgA9 VAL 2 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.92 1bzgA9 VAL 2 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.84 1bzgA9 SER 3 H -0.02 -0.05 0.17 -0.55 8.46 8.02 1bzgA9 SER 3 HA 0.00 0.22 0.54 -0.75 4.49 4.50 1bzgA9 SER 3 HB2 -0.01 0.08 0.14 -0.04 3.95 4.12 1bzgA9 SER 3 HB3 -0.01 -0.17 0.03 -0.04 3.93 3.74 1bzgA9 GLU 4 H 0.03 0.10 0.15 -0.55 8.60 8.33 1bzgA9 GLU 4 HA 0.00 0.18 0.47 -0.75 4.29 4.19 1bzgA9 GLU 4 HB2 0.01 0.05 0.16 -0.04 2.09 2.26 1bzgA9 GLU 4 HB3 0.02 -0.18 0.22 -0.04 1.99 2.02 1bzgA9 GLU 4 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.18 1bzgA9 GLU 4 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.33 1bzgA9 HIS 5 H 0.13 0.07 0.09 -0.55 8.41 8.16 1bzgA9 HIS 5 HA 0.11 0.06 0.35 -0.75 4.63 4.39 1bzgA9 HIS 5 HB2 0.11 -0.04 0.13 -0.04 3.26 3.43 1bzgA9 HIS 5 HB3 0.46 -0.00 -0.10 -0.04 3.20 3.51 1bzgA9 HIS 5 HD2 0.08 -0.05 -0.02 -0.04 6.97 6.93 1bzgA9 HIS 5 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1bzgA9 GLN 6 H 0.05 -0.12 -0.84 -0.55 8.47 7.01 1bzgA9 GLN 6 HA -0.36 -0.05 0.27 -0.75 4.36 3.46 1bzgA9 GLN 6 HB2 -0.04 0.11 -0.08 -0.04 2.15 2.10 1bzgA9 GLN 6 HB3 -0.05 0.05 -0.04 -0.04 2.02 1.94 1bzgA9 GLN 6 HG2 -0.23 -0.00 0.05 -0.04 2.40 2.17 1bzgA9 GLN 6 HG3 -0.08 -0.07 0.08 -0.04 2.39 2.28 1bzgA9 GLN 6 HE21 -0.05 0.00 0.05 -0.04 6.97 6.93 1bzgA9 GLN 6 HE22 -0.05 0.04 0.03 -0.04 7.69 7.67 1bzgA9 LEU 7 H -0.07 0.08 0.14 -0.55 8.37 7.98 1bzgA9 LEU 7 HA 0.02 -0.02 0.45 -0.75 4.35 4.05 1bzgA9 LEU 7 HB2 0.01 0.03 -0.50 -0.04 1.64 1.14 1bzgA9 LEU 7 HB3 0.03 0.11 0.23 -0.04 1.64 1.97 1bzgA9 LEU 7 HG 0.01 -0.08 0.10 -0.04 1.64 1.62 1bzgA9 LEU 7 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1bzgA9 LEU 7 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1bzgA9 LEU 8 H 0.13 1.06 -0.33 -0.55 8.37 8.69 1bzgA9 LEU 8 HA 0.08 0.01 0.40 -0.75 4.35 4.08 1bzgA9 LEU 8 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 1bzgA9 LEU 8 HB3 0.21 0.38 0.20 -0.04 1.64 2.39 1bzgA9 LEU 8 HG 0.15 -0.01 -0.20 -0.04 1.64 1.54 1bzgA9 LEU 8 HD13 0.04 -0.02 0.13 -0.04 0.93 1.04 1bzgA9 LEU 8 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 1bzgA9 HIS 9 H 0.40 0.06 -0.65 -0.55 8.41 7.67 1bzgA9 HIS 9 HA 0.05 0.13 0.42 -0.75 4.63 4.47 1bzgA9 HIS 9 HB2 0.02 -0.10 -0.02 -0.04 3.26 3.13 1bzgA9 HIS 9 HB3 0.01 0.04 -0.03 -0.04 3.20 3.18 1bzgA9 HIS 9 HD2 0.14 0.12 -0.16 -0.04 6.97 7.02 1bzgA9 HIS 9 HE1 -0.09 0.00 -0.08 -0.04 7.75 7.54 1bzgA9 ASP 10 H 0.13 0.26 -0.38 -0.55 8.40 7.86 1bzgA9 ASP 10 HA 0.05 -0.03 0.26 -0.75 4.63 4.15 1bzgA9 ASP 10 HB2 0.04 -0.05 0.17 -0.04 2.71 2.82 1bzgA9 ASP 10 HB3 0.05 0.27 0.12 -0.04 2.70 3.09 1bzgA9 LYS 11 H 0.05 0.28 -0.95 -0.55 8.42 7.25 1bzgA9 LYS 11 HA 0.02 -0.14 0.32 -0.75 4.32 3.77 1bzgA9 LYS 11 HB2 0.02 0.24 0.17 -0.04 1.87 2.26 1bzgA9 LYS 11 HB3 0.00 -0.03 0.17 -0.04 1.79 1.89 1bzgA9 LYS 11 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 1bzgA9 LYS 11 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1bzgA9 LYS 11 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 1bzgA9 LYS 11 HD3 0.01 -0.08 0.01 -0.04 1.68 1.58 1bzgA9 LYS 11 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 1bzgA9 LYS 11 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1bzgA9 GLY 12 H 0.01 -0.06 0.42 -0.55 8.43 8.25 1bzgA9 GLY 12 HA2 -0.00 -0.06 0.46 -0.51 4.01 3.89 1bzgA9 GLY 12 HA3 0.00 0.13 0.53 -0.51 4.01 4.17 1bzgA9 LYS 13 H 0.00 0.54 0.33 -0.55 8.42 8.74 1bzgA9 LYS 13 HA -0.01 0.12 0.40 -0.75 4.32 4.08 1bzgA9 LYS 13 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 1bzgA9 LYS 13 HB3 -0.01 -0.07 0.22 -0.04 1.79 1.89 1bzgA9 LYS 13 HG2 0.01 0.29 0.23 -0.04 1.46 1.95 1bzgA9 LYS 13 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 1bzgA9 LYS 13 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1bzgA9 LYS 13 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 1bzgA9 LYS 13 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1bzgA9 LYS 13 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1bzgA9 SER 14 H -0.02 0.22 0.14 -0.55 8.46 8.24 1bzgA9 SER 14 HA -0.05 0.01 0.54 -0.75 4.49 4.24 1bzgA9 SER 14 HB2 -0.05 0.07 0.25 -0.04 3.95 4.18 1bzgA9 SER 14 HB3 -0.08 0.01 0.10 -0.04 3.93 3.92 1bzgA9 ILE 15 H -0.02 0.98 0.20 -0.55 8.25 8.85 1bzgA9 ILE 15 HA -0.00 0.25 0.86 -0.75 4.18 4.53 1bzgA9 ILE 15 HB 0.01 0.08 -0.05 -0.04 1.89 1.89 1bzgA9 ILE 15 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 1bzgA9 ILE 15 HG13 -0.01 -0.12 -0.52 -0.04 1.21 0.52 1bzgA9 ILE 15 HG23 0.02 0.04 -0.07 -0.04 0.93 0.87 1bzgA9 ILE 15 HD13 -0.00 0.13 -0.03 -0.04 0.88 0.95 1bzgA9 GLN 16 H -0.02 0.31 0.25 -0.55 8.47 8.47 1bzgA9 GLN 16 HA 0.00 0.15 0.51 -0.75 4.36 4.26 1bzgA9 GLN 16 HB2 -0.03 0.13 0.20 -0.04 2.15 2.42 1bzgA9 GLN 16 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 1bzgA9 GLN 16 HG2 0.00 -0.08 0.01 -0.04 2.40 2.29 1bzgA9 GLN 16 HG3 -0.01 0.09 0.08 -0.04 2.39 2.51 1bzgA9 GLN 16 HE21 0.02 -0.03 0.03 -0.04 6.97 6.95 1bzgA9 GLN 16 HE22 0.02 0.02 0.03 -0.04 7.69 7.72 1bzgA9 ASP 17 H -0.05 0.01 -0.09 -0.55 8.40 7.72 1bzgA9 ASP 17 HA -0.11 0.16 0.68 -0.75 4.63 4.59 1bzgA9 ASP 17 HB2 -0.07 0.02 0.10 -0.04 2.71 2.72 1bzgA9 ASP 17 HB3 -0.11 0.07 -0.07 -0.04 2.70 2.54 1bzgA9 LEU 18 H -0.09 -0.04 -0.91 -0.55 8.37 6.78 1bzgA9 LEU 18 HA -0.36 0.04 0.27 -0.75 4.35 3.55 1bzgA9 LEU 18 HB2 -0.05 0.08 0.22 -0.04 1.64 1.85 1bzgA9 LEU 18 HB3 0.01 0.03 -0.05 -0.04 1.64 1.58 1bzgA9 LEU 18 HG 0.02 -0.02 0.09 -0.04 1.64 1.69 1bzgA9 LEU 18 HD13 -0.22 -0.01 0.06 -0.04 0.93 0.72 1bzgA9 LEU 18 HD23 -0.09 -0.08 0.09 -0.04 0.89 0.77 1bzgA9 ARG 19 H -0.06 0.11 -1.11 -0.55 8.46 6.85 1bzgA9 ARG 19 HA 0.20 0.08 0.37 -0.75 4.34 4.23 1bzgA9 ARG 19 HB2 0.08 0.02 0.06 -0.04 1.90 2.03 1bzgA9 ARG 19 HB3 0.03 0.25 0.04 -0.04 1.80 2.08 1bzgA9 ARG 19 HG2 0.24 -0.01 -0.25 -0.04 1.67 1.61 1bzgA9 ARG 19 HG3 0.17 -0.02 -0.07 -0.04 1.67 1.71 1bzgA9 ARG 19 HD2 0.11 0.04 0.08 -0.04 3.22 3.41 1bzgA9 ARG 19 HD3 0.16 -0.02 0.01 -0.04 3.22 3.32 1bzgA9 ARG 20 H -0.04 0.32 0.04 -0.55 8.46 8.22 1bzgA9 ARG 20 HA 0.28 -0.01 0.44 -0.75 4.34 4.30 1bzgA9 ARG 20 HB2 -0.27 0.07 0.23 -0.04 1.90 1.88 1bzgA9 ARG 20 HB3 -0.20 0.03 0.11 -0.04 1.80 1.70 1bzgA9 ARG 20 HG2 -0.34 -0.01 0.02 -0.04 1.67 1.30 1bzgA9 ARG 20 HG3 -1.61 -0.01 0.10 -0.04 1.67 0.10 1bzgA9 ARG 20 HD2 -0.29 -0.01 0.02 -0.04 3.22 2.90 1bzgA9 ARG 20 HD3 -0.37 0.00 0.00 -0.04 3.22 2.82 1bzgA9 ARG 21 H -0.25 1.20 -0.38 -0.55 8.46 8.48 1bzgA9 ARG 21 HA -0.22 -0.04 0.30 -0.75 4.34 3.62 1bzgA9 ARG 21 HB2 -0.56 -0.01 0.09 -0.04 1.90 1.38 1bzgA9 ARG 21 HB3 -0.77 0.02 -0.03 -0.04 1.80 0.97 1bzgA9 ARG 21 HG2 -0.23 -0.00 0.01 -0.04 1.67 1.40 1bzgA9 ARG 21 HG3 -0.21 -0.05 -0.05 -0.04 1.67 1.32 1bzgA9 ARG 21 HD2 -0.28 0.03 -0.02 -0.04 3.22 2.91 1bzgA9 ARG 21 HD3 -0.15 -0.01 -0.03 -0.04 3.22 2.98 1bzgA9 PHE 22 H -0.35 0.43 -0.60 -0.55 8.34 7.27 1bzgA9 PHE 22 HA 0.13 0.04 0.60 -0.75 4.62 4.64 1bzgA9 PHE 22 HB2 -0.05 0.13 0.15 -0.04 3.15 3.34 1bzgA9 PHE 22 HB3 -0.03 -0.08 -0.03 -0.04 3.06 2.88 1bzgA9 PHE 22 HD2 0.00 -0.06 -0.07 -0.04 7.28 7.11 1bzgA9 PHE 22 HE2 0.01 -0.08 -0.08 -0.04 7.38 7.19 1bzgA9 PHE 22 HZ 0.00 -0.06 -0.02 -0.04 7.32 7.20 1bzgA9 PHE 23 H 0.26 0.45 0.15 -0.55 8.34 8.65 1bzgA9 PHE 23 HA 0.09 -0.04 0.32 -0.75 4.62 4.24 1bzgA9 PHE 23 HB2 -0.01 0.15 0.38 -0.04 3.15 3.63 1bzgA9 PHE 23 HB3 0.03 -0.12 0.15 -0.04 3.06 3.08 1bzgA9 PHE 23 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.22 1bzgA9 PHE 23 HE2 0.02 0.00 -0.00 -0.04 7.38 7.36 1bzgA9 PHE 23 HZ 0.02 0.00 0.01 -0.04 7.32 7.30 1bzgA9 LEU 24 H 0.28 0.20 -0.09 -0.55 8.37 8.21 1bzgA9 LEU 24 HA 0.08 0.02 0.64 -0.75 4.35 4.34 1bzgA9 LEU 24 HB2 0.18 0.05 0.04 -0.04 1.64 1.87 1bzgA9 LEU 24 HB3 0.12 0.01 0.07 -0.04 1.64 1.80 1bzgA9 LEU 24 HG 0.23 0.00 0.05 -0.04 1.64 1.89 1bzgA9 LEU 24 HD13 0.10 0.00 0.01 -0.04 0.93 1.00 1bzgA9 LEU 24 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.89 1bzgA9 HIS 25 H 0.31 0.07 -0.18 -0.55 8.41 8.07 1bzgA9 HIS 25 HA 0.10 0.03 0.31 -0.75 4.63 4.32 1bzgA9 HIS 25 HB2 0.26 0.11 0.29 -0.04 3.26 3.87 1bzgA9 HIS 25 HB3 0.25 -0.06 0.02 -0.04 3.20 3.37 1bzgA9 HIS 25 HD2 0.07 -0.05 -0.07 -0.04 6.97 6.88 1bzgA9 HIS 25 HE1 0.06 -0.05 0.01 -0.04 7.75 7.73 1bzgA9 HIS 26 H 0.31 0.81 -0.54 -0.55 8.41 8.45 1bzgA9 HIS 26 HA 0.03 0.18 0.66 -0.75 4.63 4.75 1bzgA9 HIS 26 HB2 0.16 -0.01 -0.18 -0.04 3.26 3.20 1bzgA9 HIS 26 HB3 0.02 -0.12 0.06 -0.04 3.20 3.12 1bzgA9 HIS 26 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.85 1bzgA9 HIS 26 HE1 -0.10 -0.06 0.01 -0.04 7.75 7.55 1bzgA9 LEU 27 H 0.08 0.30 0.08 -0.55 8.37 8.29 1bzgA9 LEU 27 HA -0.08 -0.01 0.36 -0.75 4.35 3.86 1bzgA9 LEU 27 HB2 -0.04 0.00 0.11 -0.04 1.64 1.67 1bzgA9 LEU 27 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.58 1bzgA9 LEU 27 HG -0.09 0.32 0.22 -0.04 1.64 2.05 1bzgA9 LEU 27 HD13 -0.17 -0.02 0.03 -0.04 0.93 0.72 1bzgA9 LEU 27 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.81 1bzgA9 ILE 28 H 0.03 0.33 -0.25 -0.55 8.25 7.81 1bzgA9 ILE 28 HA -0.02 0.07 0.71 -0.75 4.18 4.19 1bzgA9 ILE 28 HB 0.04 0.15 0.17 -0.04 1.89 2.21 1bzgA9 ILE 28 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1bzgA9 ILE 28 HG13 0.01 -0.08 0.01 -0.04 1.21 1.10 1bzgA9 ILE 28 HG23 0.00 -0.03 0.08 -0.04 0.93 0.95 1bzgA9 ILE 28 HD13 0.04 -0.02 0.04 -0.04 0.88 0.89 1bzgA9 ALA 29 H -0.05 0.43 -0.78 -0.55 8.40 7.46 1bzgA9 ALA 29 HA -0.06 -0.20 0.34 -0.75 4.34 3.66 1bzgA9 ALA 29 HB3 -0.10 -0.07 0.03 -0.04 1.41 1.23 1bzgA9 GLU 30 H -0.06 0.03 0.08 -0.55 8.60 8.10 1bzgA9 GLU 30 HA -0.07 0.11 0.71 -0.75 4.29 4.28 1bzgA9 GLU 30 HB2 -0.13 -0.02 0.01 -0.04 2.09 1.90 1bzgA9 GLU 30 HB3 -0.23 0.27 -0.08 -0.04 1.99 1.90 1bzgA9 GLU 30 HG2 -0.08 0.01 -0.01 -0.04 2.34 2.22 1bzgA9 GLU 30 HG3 -0.06 -0.26 0.17 -0.04 2.34 2.15 1bzgA9 ILE 31 H -0.01 0.19 0.07 -0.55 8.25 7.94 1bzgA9 ILE 31 HA 0.13 -0.01 0.35 -0.75 4.18 3.89 1bzgA9 ILE 31 HB 0.06 0.04 0.03 -0.04 1.89 1.98 1bzgA9 ILE 31 HG12 -0.01 -0.03 -0.18 -0.04 1.49 1.22 1bzgA9 ILE 31 HG13 0.01 0.31 -0.28 -0.04 1.21 1.20 1bzgA9 ILE 31 HG23 0.01 -0.00 0.02 -0.04 0.93 0.92 1bzgA9 ILE 31 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 1bzgA9 HIS 32 H -0.05 0.05 -0.05 -0.55 8.41 7.81 1bzgA9 HIS 32 HA -0.03 -0.03 0.27 -0.75 4.63 4.09 1bzgA9 HIS 32 HB2 -0.02 0.15 -0.10 -0.04 3.26 3.25 1bzgA9 HIS 32 HB3 -0.02 0.01 0.15 -0.04 3.20 3.30 1bzgA9 HIS 32 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 1bzgA9 HIS 32 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1bzgA9 THR 33 H -0.02 -0.16 -0.39 -0.55 8.28 7.15 1bzgA9 THR 33 HA -0.02 -0.15 0.38 -0.75 4.39 3.84 1bzgA9 THR 33 HB 0.00 0.09 0.18 -0.04 4.32 4.55 1bzgA9 THR 33 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.14 1bzgA9 ALA 34 H -0.02 0.10 0.04 -0.55 8.40 7.97 1bzgA9 ALA 34 HA -0.00 0.22 0.51 -0.75 4.34 4.31 1bzgA9 ALA 34 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39