============================================================================= 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 -5.164 15.837 6.185 -99.200 -91.000 HIS 9 0.900 -7.964 12.469 2.704 -99.200 -91.000 PHE 22 1.000 4.095 0.264 1.187 -99.200 -91.000 PHE 23 1.000 2.770 -4.464 -7.055 -99.200 -91.000 HIS 25 0.900 10.244 2.035 -0.454 -99.200 -91.000 HIS 26 0.900 8.837 -6.051 -0.237 -99.200 -91.000 HIS 32 0.900 18.025 0.838 10.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA10 ALA 1 HA -0.00 -0.11 0.20 -0.75 4.34 3.67 1bzgA10 ALA 1 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 1bzgA10 VAL 2 H -0.01 0.03 0.06 -0.55 8.24 7.77 1bzgA10 VAL 2 HA -0.01 -0.03 0.33 -0.75 4.13 3.66 1bzgA10 VAL 2 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1bzgA10 VAL 2 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1bzgA10 VAL 2 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.87 1bzgA10 SER 3 H -0.02 0.01 0.17 -0.55 8.46 8.08 1bzgA10 SER 3 HA 0.01 0.20 0.69 -0.75 4.49 4.64 1bzgA10 SER 3 HB2 0.01 0.10 0.10 -0.04 3.95 4.12 1bzgA10 SER 3 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.01 1bzgA10 GLU 4 H 0.03 0.15 0.15 -0.55 8.60 8.38 1bzgA10 GLU 4 HA 0.00 0.13 0.37 -0.75 4.29 4.04 1bzgA10 GLU 4 HB2 0.02 0.05 0.15 -0.04 2.09 2.26 1bzgA10 GLU 4 HB3 0.03 -0.15 0.19 -0.04 1.99 2.02 1bzgA10 GLU 4 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 1bzgA10 GLU 4 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1bzgA10 HIS 5 H 0.15 0.06 0.03 -0.55 8.41 8.10 1bzgA10 HIS 5 HA 0.09 0.05 0.33 -0.75 4.63 4.35 1bzgA10 HIS 5 HB2 0.09 -0.05 0.11 -0.04 3.26 3.36 1bzgA10 HIS 5 HB3 0.32 0.00 -0.11 -0.04 3.20 3.37 1bzgA10 HIS 5 HD2 0.04 -0.01 0.03 -0.04 6.97 6.99 1bzgA10 HIS 5 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.68 1bzgA10 GLN 6 H 0.05 -0.10 -0.75 -0.55 8.47 7.12 1bzgA10 GLN 6 HA -0.36 -0.07 0.29 -0.75 4.36 3.46 1bzgA10 GLN 6 HB2 -0.04 0.20 0.08 -0.04 2.15 2.35 1bzgA10 GLN 6 HB3 -0.06 0.02 -0.01 -0.04 2.02 1.93 1bzgA10 GLN 6 HG2 -0.21 -0.02 0.05 -0.04 2.40 2.18 1bzgA10 GLN 6 HG3 -0.08 -0.04 0.08 -0.04 2.39 2.32 1bzgA10 GLN 6 HE21 -0.10 0.02 0.03 -0.04 6.97 6.88 1bzgA10 GLN 6 HE22 -0.08 0.02 0.03 -0.04 7.69 7.62 1bzgA10 LEU 7 H -0.10 0.06 0.14 -0.55 8.37 7.92 1bzgA10 LEU 7 HA -0.01 -0.04 0.43 -0.75 4.35 3.97 1bzgA10 LEU 7 HB2 -0.01 0.11 -0.54 -0.04 1.64 1.16 1bzgA10 LEU 7 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 1bzgA10 LEU 7 HG -0.02 -0.08 0.04 -0.04 1.64 1.54 1bzgA10 LEU 7 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1bzgA10 LEU 7 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1bzgA10 LEU 8 H 0.08 1.00 -0.36 -0.55 8.37 8.54 1bzgA10 LEU 8 HA 0.05 -0.01 0.33 -0.75 4.35 3.96 1bzgA10 LEU 8 HB2 0.00 0.00 0.12 -0.04 1.64 1.73 1bzgA10 LEU 8 HB3 0.16 0.28 0.15 -0.04 1.64 2.19 1bzgA10 LEU 8 HG -0.08 -0.05 0.02 -0.04 1.64 1.49 1bzgA10 LEU 8 HD13 0.08 -0.01 -0.24 -0.04 0.93 0.72 1bzgA10 LEU 8 HD23 0.02 -0.01 0.11 -0.04 0.89 0.97 1bzgA10 HIS 9 H 0.37 -0.00 -0.71 -0.55 8.41 7.52 1bzgA10 HIS 9 HA 0.05 0.08 0.32 -0.75 4.63 4.33 1bzgA10 HIS 9 HB2 0.02 -0.19 0.06 -0.04 3.26 3.12 1bzgA10 HIS 9 HB3 0.02 0.07 -0.06 -0.04 3.20 3.18 1bzgA10 HIS 9 HD2 0.12 0.14 -0.17 -0.04 6.97 7.01 1bzgA10 HIS 9 HE1 -0.03 -0.00 -0.08 -0.04 7.75 7.59 1bzgA10 ASP 10 H 0.13 -0.01 -0.10 -0.55 8.40 7.86 1bzgA10 ASP 10 HA 0.03 -0.06 0.30 -0.75 4.63 4.15 1bzgA10 ASP 10 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 1bzgA10 ASP 10 HB3 0.04 0.20 -0.39 -0.04 2.70 2.51 1bzgA10 LYS 11 H 0.03 0.15 0.14 -0.55 8.42 8.19 1bzgA10 LYS 11 HA 0.02 -0.13 0.37 -0.75 4.32 3.82 1bzgA10 LYS 11 HB2 0.02 0.15 0.23 -0.04 1.87 2.23 1bzgA10 LYS 11 HB3 0.01 0.02 0.20 -0.04 1.79 1.98 1bzgA10 LYS 11 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 1bzgA10 LYS 11 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1bzgA10 LYS 11 HD2 0.01 0.03 -0.12 -0.04 1.69 1.57 1bzgA10 LYS 11 HD3 0.01 -0.09 -0.21 -0.04 1.68 1.35 1bzgA10 LYS 11 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 1bzgA10 LYS 11 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1bzgA10 GLY 12 H 0.01 -0.07 -0.10 -0.55 8.43 7.72 1bzgA10 GLY 12 HA2 0.00 -0.06 0.34 -0.51 4.01 3.78 1bzgA10 GLY 12 HA3 0.01 0.28 0.77 -0.51 4.01 4.56 1bzgA10 LYS 13 H -0.00 0.24 -0.20 -0.55 8.42 7.91 1bzgA10 LYS 13 HA -0.01 0.12 0.44 -0.75 4.32 4.12 1bzgA10 LYS 13 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.80 1bzgA10 LYS 13 HB3 -0.04 0.01 0.19 -0.04 1.79 1.91 1bzgA10 LYS 13 HG2 -0.00 0.07 -0.02 -0.04 1.46 1.47 1bzgA10 LYS 13 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1bzgA10 LYS 13 HD2 -0.02 0.00 0.02 -0.04 1.69 1.64 1bzgA10 LYS 13 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1bzgA10 LYS 13 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1bzgA10 LYS 13 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1bzgA10 SER 14 H -0.01 1.05 0.20 -0.55 8.46 9.15 1bzgA10 SER 14 HA -0.01 0.04 0.41 -0.75 4.49 4.17 1bzgA10 SER 14 HB2 -0.03 -0.10 0.18 -0.04 3.95 3.96 1bzgA10 SER 14 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 1bzgA10 ILE 15 H 0.00 0.24 -0.00 -0.55 8.25 7.94 1bzgA10 ILE 15 HA 0.00 -0.02 0.25 -0.75 4.18 3.66 1bzgA10 ILE 15 HB 0.01 0.01 0.11 -0.04 1.89 1.98 1bzgA10 ILE 15 HG12 0.02 -0.09 0.02 -0.04 1.49 1.39 1bzgA10 ILE 15 HG13 0.02 0.08 0.02 -0.04 1.21 1.29 1bzgA10 ILE 15 HG23 0.04 0.03 -0.15 -0.04 0.93 0.80 1bzgA10 ILE 15 HD13 0.06 0.01 -0.00 -0.04 0.88 0.91 1bzgA10 GLN 16 H -0.01 -0.06 -0.94 -0.55 8.47 6.92 1bzgA10 GLN 16 HA -0.01 0.02 0.29 -0.75 4.36 3.92 1bzgA10 GLN 16 HB2 -0.05 0.12 0.05 -0.04 2.15 2.23 1bzgA10 GLN 16 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 1bzgA10 GLN 16 HG2 -0.01 -0.20 -0.03 -0.04 2.40 2.12 1bzgA10 GLN 16 HG3 -0.01 0.06 0.03 -0.04 2.39 2.43 1bzgA10 GLN 16 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 1bzgA10 GLN 16 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1bzgA10 ASP 17 H -0.06 1.49 -0.10 -0.55 8.40 9.18 1bzgA10 ASP 17 HA -0.21 0.03 0.80 -0.75 4.63 4.49 1bzgA10 ASP 17 HB2 -0.10 -0.02 0.13 -0.04 2.71 2.68 1bzgA10 ASP 17 HB3 -0.08 0.20 0.20 -0.04 2.70 2.98 1bzgA10 LEU 18 H -0.07 0.14 -0.00 -0.55 8.37 7.89 1bzgA10 LEU 18 HA -0.22 0.02 0.34 -0.75 4.35 3.73 1bzgA10 LEU 18 HB2 -0.00 -0.15 0.13 -0.04 1.64 1.59 1bzgA10 LEU 18 HB3 0.10 0.05 -0.03 -0.04 1.64 1.72 1bzgA10 LEU 18 HG 0.08 0.01 0.03 -0.04 1.64 1.72 1bzgA10 LEU 18 HD13 -0.01 0.02 0.07 -0.04 0.93 0.98 1bzgA10 LEU 18 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 1bzgA10 ARG 19 H -0.06 0.72 -0.83 -0.55 8.46 7.74 1bzgA10 ARG 19 HA 0.29 0.03 0.40 -0.75 4.34 4.31 1bzgA10 ARG 19 HB2 0.10 -0.08 -0.06 -0.04 1.90 1.82 1bzgA10 ARG 19 HB3 -0.01 0.27 0.01 -0.04 1.80 2.02 1bzgA10 ARG 19 HG2 0.10 0.02 -0.31 -0.04 1.67 1.44 1bzgA10 ARG 19 HG3 0.32 -0.05 -0.11 -0.04 1.67 1.79 1bzgA10 ARG 19 HD2 0.19 0.05 0.06 -0.04 3.22 3.47 1bzgA10 ARG 19 HD3 0.36 -0.02 -0.03 -0.04 3.22 3.49 1bzgA10 ARG 20 H -0.30 0.39 0.16 -0.55 8.46 8.16 1bzgA10 ARG 20 HA -0.65 -0.03 0.49 -0.75 4.34 3.40 1bzgA10 ARG 20 HB2 -0.68 -0.04 0.16 -0.04 1.90 1.30 1bzgA10 ARG 20 HB3 -0.81 0.08 0.27 -0.04 1.80 1.30 1bzgA10 ARG 20 HG2 -0.27 0.14 0.29 -0.04 1.67 1.79 1bzgA10 ARG 20 HG3 -0.23 0.01 -0.23 -0.04 1.67 1.18 1bzgA10 ARG 20 HD2 -0.28 0.00 0.06 -0.04 3.22 2.96 1bzgA10 ARG 20 HD3 -0.17 -0.04 0.04 -0.04 3.22 3.01 1bzgA10 ARG 21 H -0.34 0.66 -0.43 -0.55 8.46 7.79 1bzgA10 ARG 21 HA -0.18 -0.01 0.36 -0.75 4.34 3.76 1bzgA10 ARG 21 HB2 -0.65 0.12 0.09 -0.04 1.90 1.42 1bzgA10 ARG 21 HB3 -0.70 -0.01 -0.02 -0.04 1.80 1.04 1bzgA10 ARG 21 HG2 -0.17 -0.01 0.04 -0.04 1.67 1.50 1bzgA10 ARG 21 HG3 -0.20 -0.04 -0.02 -0.04 1.67 1.37 1bzgA10 ARG 21 HD2 -0.11 -0.00 -0.02 -0.04 3.22 3.05 1bzgA10 ARG 21 HD3 -0.17 -0.07 -0.07 -0.04 3.22 2.87 1bzgA10 PHE 22 H -0.33 0.41 -0.58 -0.55 8.34 7.29 1bzgA10 PHE 22 HA 0.19 0.06 0.68 -0.75 4.62 4.79 1bzgA10 PHE 22 HB2 0.03 0.12 0.12 -0.04 3.15 3.38 1bzgA10 PHE 22 HB3 0.00 -0.08 0.01 -0.04 3.06 2.95 1bzgA10 PHE 22 HD2 0.05 -0.05 -0.04 -0.04 7.28 7.19 1bzgA10 PHE 22 HE2 0.03 -0.09 -0.07 -0.04 7.38 7.20 1bzgA10 PHE 22 HZ 0.01 -0.06 -0.01 -0.04 7.32 7.21 1bzgA10 PHE 23 H 0.28 0.40 0.15 -0.55 8.34 8.62 1bzgA10 PHE 23 HA 0.10 -0.02 0.30 -0.75 4.62 4.25 1bzgA10 PHE 23 HB2 0.02 0.30 0.36 -0.04 3.15 3.79 1bzgA10 PHE 23 HB3 0.05 -0.02 0.11 -0.04 3.06 3.15 1bzgA10 PHE 23 HD2 0.03 0.03 -0.07 -0.04 7.28 7.23 1bzgA10 PHE 23 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1bzgA10 PHE 23 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 1bzgA10 LEU 24 H 0.27 0.21 -0.09 -0.55 8.37 8.21 1bzgA10 LEU 24 HA 0.11 0.06 0.45 -0.75 4.35 4.21 1bzgA10 LEU 24 HB2 0.10 0.02 0.02 -0.04 1.64 1.73 1bzgA10 LEU 24 HB3 0.08 0.04 0.01 -0.04 1.64 1.73 1bzgA10 LEU 24 HG 0.17 -0.08 0.04 -0.04 1.64 1.73 1bzgA10 LEU 24 HD13 0.10 0.03 0.03 -0.04 0.93 1.04 1bzgA10 LEU 24 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1bzgA10 HIS 25 H 0.27 0.09 -0.26 -0.55 8.41 7.96 1bzgA10 HIS 25 HA 0.11 -0.02 0.29 -0.75 4.63 4.27 1bzgA10 HIS 25 HB2 0.20 0.09 0.21 -0.04 3.26 3.72 1bzgA10 HIS 25 HB3 0.31 -0.00 0.09 -0.04 3.20 3.55 1bzgA10 HIS 25 HD2 0.09 0.11 0.19 -0.04 6.97 7.31 1bzgA10 HIS 25 HE1 0.09 -0.07 0.04 -0.04 7.75 7.77 1bzgA10 HIS 26 H 0.34 0.76 -0.70 -0.55 8.41 8.27 1bzgA10 HIS 26 HA 0.04 -0.01 0.52 -0.75 4.63 4.42 1bzgA10 HIS 26 HB2 0.14 0.07 -0.06 -0.04 3.26 3.37 1bzgA10 HIS 26 HB3 0.04 0.01 0.04 -0.04 3.20 3.24 1bzgA10 HIS 26 HD2 0.00 -0.02 -0.06 -0.04 6.97 6.85 1bzgA10 HIS 26 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.61 1bzgA10 LEU 27 H 0.13 0.40 0.09 -0.55 8.37 8.45 1bzgA10 LEU 27 HA -0.04 0.04 0.56 -0.75 4.35 4.15 1bzgA10 LEU 27 HB2 0.01 -0.01 0.25 -0.04 1.64 1.86 1bzgA10 LEU 27 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.70 1bzgA10 LEU 27 HG 0.04 0.13 0.13 -0.04 1.64 1.90 1bzgA10 LEU 27 HD13 -0.09 -0.03 -0.01 -0.04 0.93 0.76 1bzgA10 LEU 27 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1bzgA10 ILE 28 H 0.02 0.33 -0.57 -0.55 8.25 7.49 1bzgA10 ILE 28 HA 0.03 0.03 0.60 -0.75 4.18 4.08 1bzgA10 ILE 28 HB 0.07 0.09 -0.37 -0.04 1.89 1.64 1bzgA10 ILE 28 HG12 0.03 -0.06 -0.07 -0.04 1.49 1.36 1bzgA10 ILE 28 HG13 0.04 -0.02 -0.01 -0.04 1.21 1.18 1bzgA10 ILE 28 HG23 0.16 0.04 -0.13 -0.04 0.93 0.96 1bzgA10 ILE 28 HD13 0.02 -0.01 0.08 -0.04 0.88 0.93 1bzgA10 ALA 29 H 0.06 0.32 0.07 -0.55 8.40 8.30 1bzgA10 ALA 29 HA 0.01 -0.06 0.38 -0.75 4.34 3.92 1bzgA10 ALA 29 HB3 0.06 -0.03 -0.12 -0.04 1.41 1.28 1bzgA10 GLU 30 H -0.01 0.15 0.01 -0.55 8.60 8.20 1bzgA10 GLU 30 HA -0.02 0.15 0.72 -0.75 4.29 4.38 1bzgA10 GLU 30 HB2 -0.03 -0.06 0.19 -0.04 2.09 2.15 1bzgA10 GLU 30 HB3 -0.05 0.13 0.02 -0.04 1.99 2.04 1bzgA10 GLU 30 HG2 -0.15 0.10 -0.02 -0.04 2.34 2.23 1bzgA10 GLU 30 HG3 -0.05 -0.04 0.09 -0.04 2.34 2.31 1bzgA10 ILE 31 H 0.04 0.28 -0.21 -0.55 8.25 7.81 1bzgA10 ILE 31 HA 0.06 0.10 0.85 -0.75 4.18 4.43 1bzgA10 ILE 31 HB 0.05 0.08 0.07 -0.04 1.89 2.05 1bzgA10 ILE 31 HG12 0.02 -0.19 -0.26 -0.04 1.49 1.02 1bzgA10 ILE 31 HG13 0.02 0.05 -0.07 -0.04 1.21 1.17 1bzgA10 ILE 31 HG23 0.06 -0.01 0.02 -0.04 0.93 0.97 1bzgA10 ILE 31 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1bzgA10 HIS 32 H 0.07 0.12 0.07 -0.55 8.41 8.13 1bzgA10 HIS 32 HA -0.00 -0.04 0.35 -0.75 4.63 4.18 1bzgA10 HIS 32 HB2 0.00 0.05 -0.30 -0.04 3.26 2.98 1bzgA10 HIS 32 HB3 0.01 0.02 0.24 -0.04 3.20 3.42 1bzgA10 HIS 32 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.91 1bzgA10 HIS 32 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 1bzgA10 THR 33 H -0.01 -0.05 -0.24 -0.55 8.28 7.43 1bzgA10 THR 33 HA 0.02 -0.03 0.27 -0.75 4.39 3.90 1bzgA10 THR 33 HB 0.08 0.08 0.02 -0.04 4.32 4.46 1bzgA10 THR 33 HG23 0.05 -0.01 0.02 -0.04 1.22 1.25 1bzgA10 ALA 34 H 0.23 0.09 0.03 -0.55 8.40 8.20 1bzgA10 ALA 34 HA 0.17 0.01 0.19 -0.75 4.34 3.95 1bzgA10 ALA 34 HB3 0.08 0.04 -0.01 -0.04 1.41 1.47