============================================================================= 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 -2.401 14.706 2.861 -99.200 -91.000 HIS 9 0.900 -4.884 8.812 4.531 -99.200 -91.000 PHE 22 1.000 4.382 0.533 1.287 -99.200 -91.000 PHE 23 1.000 3.020 -4.265 -7.205 -99.200 -91.000 HIS 25 0.900 10.422 1.718 -0.210 -99.200 -91.000 HIS 26 0.900 9.198 -5.981 0.098 -99.200 -91.000 HIS 32 0.900 21.811 -5.446 5.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA5 ALA 1 HA 0.01 -0.02 0.17 -0.75 4.34 3.74 1bzgA5 ALA 1 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 1bzgA5 VAL 2 H 0.01 0.15 0.08 -0.55 8.24 7.93 1bzgA5 VAL 2 HA 0.02 -0.06 0.35 -0.75 4.13 3.69 1bzgA5 VAL 2 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1bzgA5 VAL 2 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 1bzgA5 VAL 2 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1bzgA5 SER 3 H 0.03 0.08 0.21 -0.55 8.46 8.23 1bzgA5 SER 3 HA 0.02 0.23 0.81 -0.75 4.49 4.79 1bzgA5 SER 3 HB2 0.01 0.13 0.07 -0.04 3.95 4.12 1bzgA5 SER 3 HB3 0.03 0.04 -0.00 -0.04 3.93 3.95 1bzgA5 GLU 4 H 0.03 0.16 0.15 -0.55 8.60 8.39 1bzgA5 GLU 4 HA 0.01 0.16 0.52 -0.75 4.29 4.23 1bzgA5 GLU 4 HB2 0.01 0.03 0.14 -0.04 2.09 2.24 1bzgA5 GLU 4 HB3 0.03 -0.08 0.18 -0.04 1.99 2.07 1bzgA5 GLU 4 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.27 1bzgA5 GLU 4 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30 1bzgA5 HIS 5 H 0.12 0.07 0.08 -0.55 8.41 8.14 1bzgA5 HIS 5 HA 0.02 0.06 0.36 -0.75 4.63 4.32 1bzgA5 HIS 5 HB2 -0.03 -0.04 0.13 -0.04 3.26 3.29 1bzgA5 HIS 5 HB3 -0.03 0.02 -0.09 -0.04 3.20 3.06 1bzgA5 HIS 5 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 1bzgA5 HIS 5 HE1 0.03 0.03 -0.05 -0.04 7.75 7.72 1bzgA5 GLN 6 H 0.10 -0.10 -1.01 -0.55 8.47 6.92 1bzgA5 GLN 6 HA 0.21 0.04 0.16 -0.75 4.36 4.02 1bzgA5 GLN 6 HB2 0.06 0.21 0.02 -0.04 2.15 2.40 1bzgA5 GLN 6 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1bzgA5 GLN 6 HG2 0.19 0.04 -0.03 -0.04 2.40 2.57 1bzgA5 GLN 6 HG3 0.08 -0.05 0.04 -0.04 2.39 2.41 1bzgA5 GLN 6 HE21 0.09 0.05 -0.02 -0.04 6.97 7.05 1bzgA5 GLN 6 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.65 1bzgA5 LEU 7 H 0.04 0.17 0.02 -0.55 8.37 8.05 1bzgA5 LEU 7 HA -0.01 -0.01 0.41 -0.75 4.35 3.98 1bzgA5 LEU 7 HB2 0.00 0.08 -0.53 -0.04 1.64 1.14 1bzgA5 LEU 7 HB3 -0.01 0.04 0.25 -0.04 1.64 1.87 1bzgA5 LEU 7 HG -0.01 -0.06 0.06 -0.04 1.64 1.59 1bzgA5 LEU 7 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1bzgA5 LEU 7 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1bzgA5 LEU 8 H 0.00 1.03 0.15 -0.55 8.37 9.00 1bzgA5 LEU 8 HA -0.02 0.02 0.48 -0.75 4.35 4.08 1bzgA5 LEU 8 HB2 -0.09 -0.06 0.14 -0.04 1.64 1.59 1bzgA5 LEU 8 HB3 -0.12 0.24 0.23 -0.04 1.64 1.95 1bzgA5 LEU 8 HG 0.05 0.01 -0.28 -0.04 1.64 1.38 1bzgA5 LEU 8 HD13 0.01 -0.02 0.09 -0.04 0.93 0.96 1bzgA5 LEU 8 HD23 -0.24 -0.02 0.01 -0.04 0.89 0.60 1bzgA5 HIS 9 H 0.18 0.74 -0.21 -0.55 8.41 8.57 1bzgA5 HIS 9 HA 0.11 0.08 0.37 -0.75 4.63 4.44 1bzgA5 HIS 9 HB2 0.22 -0.04 -0.18 -0.04 3.26 3.22 1bzgA5 HIS 9 HB3 0.09 -0.11 -0.39 -0.04 3.20 2.74 1bzgA5 HIS 9 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 1bzgA5 HIS 9 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1bzgA5 ASP 10 H -0.02 0.32 -1.24 -0.55 8.40 6.90 1bzgA5 ASP 10 HA -0.09 -0.03 0.22 -0.75 4.63 3.98 1bzgA5 ASP 10 HB2 -0.09 0.17 0.01 -0.04 2.71 2.76 1bzgA5 ASP 10 HB3 -0.12 0.06 -0.21 -0.04 2.70 2.39 1bzgA5 LYS 11 H -0.20 0.08 0.07 -0.55 8.42 7.82 1bzgA5 LYS 11 HA -0.12 -0.11 0.37 -0.75 4.32 3.71 1bzgA5 LYS 11 HB2 -0.80 0.34 0.06 -0.04 1.87 1.43 1bzgA5 LYS 11 HB3 -0.28 -0.02 0.17 -0.04 1.79 1.61 1bzgA5 LYS 11 HG2 -0.07 -0.01 0.08 -0.04 1.46 1.41 1bzgA5 LYS 11 HG3 0.00 0.01 0.03 -0.04 1.46 1.47 1bzgA5 LYS 11 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.52 1bzgA5 LYS 11 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 1bzgA5 LYS 11 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1bzgA5 LYS 11 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1bzgA5 GLY 12 H -0.07 -0.02 -0.13 -0.55 8.43 7.67 1bzgA5 GLY 12 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 1bzgA5 GLY 12 HA3 -0.03 0.34 0.82 -0.51 4.01 4.62 1bzgA5 LYS 13 H -0.07 0.20 -0.36 -0.55 8.42 7.64 1bzgA5 LYS 13 HA -0.03 0.13 0.39 -0.75 4.32 4.06 1bzgA5 LYS 13 HB2 -0.07 -0.10 0.06 -0.04 1.87 1.72 1bzgA5 LYS 13 HB3 -0.05 0.06 0.13 -0.04 1.79 1.88 1bzgA5 LYS 13 HG2 -0.05 0.04 -0.07 -0.04 1.46 1.35 1bzgA5 LYS 13 HG3 -0.06 0.02 0.01 -0.04 1.46 1.39 1bzgA5 LYS 13 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 1bzgA5 LYS 13 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1bzgA5 LYS 13 HE2 -0.04 0.04 0.03 -0.04 2.99 2.97 1bzgA5 LYS 13 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.88 1bzgA5 SER 14 H -0.03 1.06 0.25 -0.55 8.46 9.20 1bzgA5 SER 14 HA -0.02 0.03 0.40 -0.75 4.49 4.15 1bzgA5 SER 14 HB2 -0.02 0.00 0.10 -0.04 3.95 3.99 1bzgA5 SER 14 HB3 -0.02 0.09 -0.01 -0.04 3.93 3.94 1bzgA5 ILE 15 H -0.01 0.23 -0.02 -0.55 8.25 7.90 1bzgA5 ILE 15 HA -0.01 -0.03 0.26 -0.75 4.18 3.66 1bzgA5 ILE 15 HB 0.00 0.01 0.12 -0.04 1.89 1.98 1bzgA5 ILE 15 HG12 0.01 -0.09 0.05 -0.04 1.49 1.42 1bzgA5 ILE 15 HG13 0.01 0.08 0.02 -0.04 1.21 1.27 1bzgA5 ILE 15 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 1bzgA5 ILE 15 HD13 0.04 0.02 -0.05 -0.04 0.88 0.86 1bzgA5 GLN 16 H -0.01 -0.04 -0.87 -0.55 8.47 7.00 1bzgA5 GLN 16 HA -0.01 0.01 0.32 -0.75 4.36 3.93 1bzgA5 GLN 16 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.17 1bzgA5 GLN 16 HB3 -0.02 -0.09 0.04 -0.04 2.02 1.90 1bzgA5 GLN 16 HG2 -0.04 -0.02 -0.02 -0.04 2.40 2.27 1bzgA5 GLN 16 HG3 -0.07 0.14 -0.22 -0.04 2.39 2.19 1bzgA5 GLN 16 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.82 1bzgA5 GLN 16 HE22 -0.07 0.01 -0.07 -0.04 7.69 7.52 1bzgA5 ASP 17 H -0.06 1.46 -0.10 -0.55 8.40 9.15 1bzgA5 ASP 17 HA -0.19 0.06 0.86 -0.75 4.63 4.60 1bzgA5 ASP 17 HB2 -0.09 0.13 0.17 -0.04 2.71 2.87 1bzgA5 ASP 17 HB3 -0.12 -0.06 0.07 -0.04 2.70 2.54 1bzgA5 LEU 18 H -0.06 0.13 -0.08 -0.55 8.37 7.81 1bzgA5 LEU 18 HA -0.15 0.03 0.34 -0.75 4.35 3.82 1bzgA5 LEU 18 HB2 -0.03 -0.14 0.07 -0.04 1.64 1.49 1bzgA5 LEU 18 HB3 0.02 -0.03 0.13 -0.04 1.64 1.73 1bzgA5 LEU 18 HG 0.34 0.06 -0.16 -0.04 1.64 1.84 1bzgA5 LEU 18 HD13 -0.04 0.01 0.08 -0.04 0.93 0.93 1bzgA5 LEU 18 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 1bzgA5 ARG 19 H -0.02 0.84 -0.76 -0.55 8.46 7.96 1bzgA5 ARG 19 HA 0.31 0.03 0.43 -0.75 4.34 4.36 1bzgA5 ARG 19 HB2 0.10 -0.08 -0.07 -0.04 1.90 1.81 1bzgA5 ARG 19 HB3 0.01 0.25 -0.05 -0.04 1.80 1.97 1bzgA5 ARG 19 HG2 0.12 0.03 -0.36 -0.04 1.67 1.42 1bzgA5 ARG 19 HG3 0.29 -0.06 -0.09 -0.04 1.67 1.76 1bzgA5 ARG 19 HD2 0.15 0.08 0.05 -0.04 3.22 3.46 1bzgA5 ARG 19 HD3 0.28 -0.03 -0.03 -0.04 3.22 3.41 1bzgA5 ARG 20 H -0.25 0.34 0.08 -0.55 8.46 8.08 1bzgA5 ARG 20 HA -0.72 -0.04 0.49 -0.75 4.34 3.32 1bzgA5 ARG 20 HB2 -0.85 -0.05 0.19 -0.04 1.90 1.15 1bzgA5 ARG 20 HB3 -0.80 0.08 0.28 -0.04 1.80 1.32 1bzgA5 ARG 20 HG2 -0.26 -0.09 0.20 -0.04 1.67 1.48 1bzgA5 ARG 20 HG3 -0.24 0.10 -0.23 -0.04 1.67 1.26 1bzgA5 ARG 20 HD2 -0.15 -0.00 -0.06 -0.04 3.22 2.97 1bzgA5 ARG 20 HD3 -0.25 -0.03 0.04 -0.04 3.22 2.93 1bzgA5 ARG 21 H -0.24 0.34 -0.91 -0.55 8.46 7.09 1bzgA5 ARG 21 HA -0.20 0.06 0.51 -0.75 4.34 3.95 1bzgA5 ARG 21 HB2 -0.47 0.07 0.14 -0.04 1.90 1.61 1bzgA5 ARG 21 HB3 -0.92 0.00 0.00 -0.04 1.80 0.84 1bzgA5 ARG 21 HG2 -0.26 -0.03 0.02 -0.04 1.67 1.36 1bzgA5 ARG 21 HG3 -0.22 0.00 0.07 -0.04 1.67 1.48 1bzgA5 ARG 21 HD2 -0.13 0.01 -0.04 -0.04 3.22 3.01 1bzgA5 ARG 21 HD3 -0.19 -0.02 -0.17 -0.04 3.22 2.80 1bzgA5 PHE 22 H -0.23 0.36 -0.16 -0.55 8.34 7.76 1bzgA5 PHE 22 HA 0.12 0.10 0.63 -0.75 4.62 4.72 1bzgA5 PHE 22 HB2 0.05 0.10 0.15 -0.04 3.15 3.40 1bzgA5 PHE 22 HB3 0.05 -0.05 0.04 -0.04 3.06 3.07 1bzgA5 PHE 22 HD2 -0.13 -0.02 0.03 -0.04 7.28 7.12 1bzgA5 PHE 22 HE2 -0.11 -0.06 -0.04 -0.04 7.38 7.13 1bzgA5 PHE 22 HZ -0.06 -0.04 -0.01 -0.04 7.32 7.16 1bzgA5 PHE 23 H 0.29 0.49 -0.02 -0.55 8.34 8.55 1bzgA5 PHE 23 HA 0.11 -0.01 0.30 -0.75 4.62 4.27 1bzgA5 PHE 23 HB2 0.02 0.34 0.28 -0.04 3.15 3.74 1bzgA5 PHE 23 HB3 0.04 -0.04 0.11 -0.04 3.06 3.14 1bzgA5 PHE 23 HD2 0.04 0.03 -0.05 -0.04 7.28 7.26 1bzgA5 PHE 23 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 1bzgA5 PHE 23 HZ 0.02 -0.01 0.01 -0.04 7.32 7.31 1bzgA5 LEU 24 H 0.27 0.23 -0.13 -0.55 8.37 8.20 1bzgA5 LEU 24 HA 0.07 -0.01 0.42 -0.75 4.35 4.08 1bzgA5 LEU 24 HB2 0.11 0.06 0.02 -0.04 1.64 1.79 1bzgA5 LEU 24 HB3 0.06 0.02 0.03 -0.04 1.64 1.71 1bzgA5 LEU 24 HG 0.16 -0.09 0.05 -0.04 1.64 1.72 1bzgA5 LEU 24 HD13 0.10 0.03 0.04 -0.04 0.93 1.05 1bzgA5 LEU 24 HD23 0.06 0.00 0.01 -0.04 0.89 0.91 1bzgA5 HIS 25 H 0.27 0.05 -0.38 -0.55 8.41 7.80 1bzgA5 HIS 25 HA 0.12 0.03 0.27 -0.75 4.63 4.29 1bzgA5 HIS 25 HB2 0.19 0.04 0.18 -0.04 3.26 3.64 1bzgA5 HIS 25 HB3 0.35 -0.03 0.14 -0.04 3.20 3.62 1bzgA5 HIS 25 HD2 0.18 0.04 -0.15 -0.04 6.97 6.99 1bzgA5 HIS 25 HE1 0.10 -0.04 0.01 -0.04 7.75 7.77 1bzgA5 HIS 26 H 0.38 0.97 -0.28 -0.55 8.41 8.94 1bzgA5 HIS 26 HA 0.13 0.12 0.48 -0.75 4.63 4.60 1bzgA5 HIS 26 HB2 0.18 -0.01 -0.03 -0.04 3.26 3.35 1bzgA5 HIS 26 HB3 0.06 -0.07 0.07 -0.04 3.20 3.22 1bzgA5 HIS 26 HD2 0.02 -0.03 -0.06 -0.04 6.97 6.86 1bzgA5 HIS 26 HE1 0.01 -0.06 0.01 -0.04 7.75 7.67 1bzgA5 LEU 27 H 0.12 0.48 0.11 -0.55 8.37 8.53 1bzgA5 LEU 27 HA -0.06 -0.03 0.36 -0.75 4.35 3.86 1bzgA5 LEU 27 HB2 -0.03 0.00 0.09 -0.04 1.64 1.66 1bzgA5 LEU 27 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.53 1bzgA5 LEU 27 HG -0.03 0.10 0.13 -0.04 1.64 1.80 1bzgA5 LEU 27 HD13 -0.25 -0.03 -0.04 -0.04 0.93 0.57 1bzgA5 LEU 27 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 1bzgA5 ILE 28 H 0.02 0.70 -0.27 -0.55 8.25 8.16 1bzgA5 ILE 28 HA -0.03 0.05 0.74 -0.75 4.18 4.18 1bzgA5 ILE 28 HB -0.01 0.14 0.09 -0.04 1.89 2.07 1bzgA5 ILE 28 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.37 1bzgA5 ILE 28 HG13 -0.00 -0.08 -0.09 -0.04 1.21 1.00 1bzgA5 ILE 28 HG23 -0.02 -0.04 0.06 -0.04 0.93 0.89 1bzgA5 ILE 28 HD13 0.01 -0.03 0.00 -0.04 0.88 0.83 1bzgA5 ALA 29 H -0.07 0.33 -0.65 -0.55 8.40 7.47 1bzgA5 ALA 29 HA -0.06 -0.17 0.34 -0.75 4.34 3.70 1bzgA5 ALA 29 HB3 -0.18 -0.03 0.06 -0.04 1.41 1.23 1bzgA5 GLU 30 H -0.05 0.08 0.04 -0.55 8.60 8.12 1bzgA5 GLU 30 HA -0.05 0.07 0.47 -0.75 4.29 4.03 1bzgA5 GLU 30 HB2 -0.16 -0.12 0.23 -0.04 2.09 1.99 1bzgA5 GLU 30 HB3 -0.32 0.21 0.07 -0.04 1.99 1.91 1bzgA5 GLU 30 HG2 -0.14 0.18 -0.25 -0.04 2.34 2.09 1bzgA5 GLU 30 HG3 -0.10 -0.07 -0.02 -0.04 2.34 2.11 1bzgA5 ILE 31 H -0.00 0.20 0.00 -0.55 8.25 7.90 1bzgA5 ILE 31 HA -0.07 0.22 0.86 -0.75 4.18 4.44 1bzgA5 ILE 31 HB 0.03 0.03 0.15 -0.04 1.89 2.07 1bzgA5 ILE 31 HG12 -0.02 -0.23 0.00 -0.04 1.49 1.20 1bzgA5 ILE 31 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 1bzgA5 ILE 31 HG23 -0.04 0.01 0.11 -0.04 0.93 0.96 1bzgA5 ILE 31 HD13 -0.04 0.04 -0.08 -0.04 0.88 0.75 1bzgA5 HIS 32 H 0.00 0.08 -0.55 -0.55 8.41 7.40 1bzgA5 HIS 32 HA -0.01 0.06 0.25 -0.75 4.63 4.18 1bzgA5 HIS 32 HB2 -0.00 -0.03 -0.49 -0.04 3.26 2.70 1bzgA5 HIS 32 HB3 0.00 -0.04 0.15 -0.04 3.20 3.26 1bzgA5 HIS 32 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 1bzgA5 HIS 32 HE1 -0.00 -0.04 0.03 -0.04 7.75 7.69 1bzgA5 THR 33 H 0.01 0.12 0.06 -0.55 8.28 7.92 1bzgA5 THR 33 HA 0.06 0.09 0.51 -0.75 4.39 4.30 1bzgA5 THR 33 HB 0.03 0.01 -0.02 -0.04 4.32 4.29 1bzgA5 THR 33 HG23 0.07 0.01 0.05 -0.04 1.22 1.31 1bzgA5 ALA 34 H 0.05 0.15 0.09 -0.55 8.40 8.14 1bzgA5 ALA 34 HA 0.04 0.23 0.67 -0.75 4.34 4.53 1bzgA5 ALA 34 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40