============================================================================= 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 2.816 9.552 4.180 -99.200 -91.000 HIS 9 0.900 -2.401 4.861 4.668 -99.200 -91.000 PHE 22 1.000 4.138 0.617 1.153 -99.200 -91.000 PHE 23 1.000 2.822 -4.482 -6.958 -99.200 -91.000 HIS 25 0.900 9.779 1.689 -0.154 -99.200 -91.000 HIS 26 0.900 9.518 -6.482 -0.488 -99.200 -91.000 HIS 32 0.900 19.760 -6.966 5.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA13 ALA 1 HA 0.01 -0.11 0.19 -0.75 4.34 3.68 1bzgA13 ALA 1 HB3 0.01 -0.02 0.04 -0.04 1.41 1.39 1bzgA13 VAL 2 H 0.01 0.03 0.06 -0.55 8.24 7.80 1bzgA13 VAL 2 HA 0.02 -0.02 0.31 -0.75 4.13 3.69 1bzgA13 VAL 2 HB 0.01 -0.03 -0.12 -0.04 2.12 1.94 1bzgA13 VAL 2 HG13 0.02 0.05 -0.32 -0.04 0.97 0.68 1bzgA13 VAL 2 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 1bzgA13 SER 3 H 0.04 0.06 0.13 -0.55 8.46 8.15 1bzgA13 SER 3 HA 0.05 0.09 0.63 -0.75 4.49 4.51 1bzgA13 SER 3 HB2 0.05 0.03 0.12 -0.04 3.95 4.10 1bzgA13 SER 3 HB3 0.08 -0.02 0.18 -0.04 3.93 4.12 1bzgA13 GLU 4 H 0.04 0.22 0.22 -0.55 8.60 8.54 1bzgA13 GLU 4 HA 0.02 0.13 0.44 -0.75 4.29 4.13 1bzgA13 GLU 4 HB2 -0.00 0.13 0.12 -0.04 2.09 2.29 1bzgA13 GLU 4 HB3 -0.02 -0.08 0.14 -0.04 1.99 1.98 1bzgA13 GLU 4 HG2 -0.06 -0.01 -0.27 -0.04 2.34 1.96 1bzgA13 GLU 4 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 1bzgA13 HIS 5 H 0.11 0.05 -0.07 -0.55 8.41 7.95 1bzgA13 HIS 5 HA 0.04 0.04 0.33 -0.75 4.63 4.29 1bzgA13 HIS 5 HB2 0.02 -0.06 0.07 -0.04 3.26 3.26 1bzgA13 HIS 5 HB3 0.04 0.00 -0.10 -0.04 3.20 3.10 1bzgA13 HIS 5 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 1bzgA13 HIS 5 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 1bzgA13 GLN 6 H 0.14 0.13 -0.96 -0.55 8.47 7.22 1bzgA13 GLN 6 HA 0.16 -0.02 0.20 -0.75 4.36 3.95 1bzgA13 GLN 6 HB2 0.07 0.35 0.10 -0.04 2.15 2.62 1bzgA13 GLN 6 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 1bzgA13 GLN 6 HG2 0.11 -0.02 0.03 -0.04 2.40 2.48 1bzgA13 GLN 6 HG3 0.07 0.02 0.05 -0.04 2.39 2.49 1bzgA13 GLN 6 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 1bzgA13 GLN 6 HE22 -0.03 0.02 0.05 -0.04 7.69 7.68 1bzgA13 LEU 7 H 0.01 0.09 -0.03 -0.55 8.37 7.89 1bzgA13 LEU 7 HA 0.00 -0.01 0.38 -0.75 4.35 3.96 1bzgA13 LEU 7 HB2 0.02 0.19 -0.49 -0.04 1.64 1.32 1bzgA13 LEU 7 HB3 0.01 0.02 0.16 -0.04 1.64 1.79 1bzgA13 LEU 7 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 1bzgA13 LEU 7 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1bzgA13 LEU 7 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 1bzgA13 LEU 8 H 0.06 1.03 0.20 -0.55 8.37 9.10 1bzgA13 LEU 8 HA 0.04 0.01 0.47 -0.75 4.35 4.11 1bzgA13 LEU 8 HB2 0.02 -0.06 0.14 -0.04 1.64 1.70 1bzgA13 LEU 8 HB3 0.09 0.25 0.21 -0.04 1.64 2.15 1bzgA13 LEU 8 HG 0.20 -0.00 -0.26 -0.04 1.64 1.53 1bzgA13 LEU 8 HD13 0.05 -0.02 0.10 -0.04 0.93 1.02 1bzgA13 LEU 8 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1bzgA13 HIS 9 H 0.19 0.57 -0.40 -0.55 8.41 8.22 1bzgA13 HIS 9 HA 0.03 0.15 0.51 -0.75 4.63 4.57 1bzgA13 HIS 9 HB2 0.09 0.02 -0.13 -0.04 3.26 3.20 1bzgA13 HIS 9 HB3 0.08 -0.08 -0.33 -0.04 3.20 2.82 1bzgA13 HIS 9 HD2 0.03 -0.03 -0.06 -0.04 6.97 6.86 1bzgA13 HIS 9 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 1bzgA13 ASP 10 H 0.01 0.47 -0.94 -0.55 8.40 7.39 1bzgA13 ASP 10 HA -0.09 -0.08 0.27 -0.75 4.63 3.98 1bzgA13 ASP 10 HB2 -0.03 0.18 0.10 -0.04 2.71 2.93 1bzgA13 ASP 10 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.67 1bzgA13 LYS 11 H -0.25 0.01 0.22 -0.55 8.42 7.86 1bzgA13 LYS 11 HA -0.32 -0.01 0.45 -0.75 4.32 3.69 1bzgA13 LYS 11 HB2 -0.18 -0.03 0.22 -0.04 1.87 1.84 1bzgA13 LYS 11 HB3 -0.10 -0.01 0.04 -0.04 1.79 1.68 1bzgA13 LYS 11 HG2 -0.70 0.12 0.08 -0.04 1.46 0.92 1bzgA13 LYS 11 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.39 1bzgA13 LYS 11 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1bzgA13 LYS 11 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.60 1bzgA13 LYS 11 HE2 0.14 -0.00 -0.01 -0.04 2.99 3.08 1bzgA13 LYS 11 HE3 0.12 0.01 0.01 -0.04 2.99 3.09 1bzgA13 GLY 12 H -0.08 0.12 0.12 -0.55 8.43 8.05 1bzgA13 GLY 12 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.76 1bzgA13 GLY 12 HA3 -0.04 0.25 0.77 -0.51 4.01 4.48 1bzgA13 LYS 13 H -0.06 0.49 -0.04 -0.55 8.42 8.26 1bzgA13 LYS 13 HA -0.03 0.07 0.45 -0.75 4.32 4.05 1bzgA13 LYS 13 HB2 -0.04 0.02 0.16 -0.04 1.87 1.97 1bzgA13 LYS 13 HB3 -0.04 -0.00 0.13 -0.04 1.79 1.83 1bzgA13 LYS 13 HG2 -0.04 0.00 -0.02 -0.04 1.46 1.36 1bzgA13 LYS 13 HG3 -0.04 0.05 0.04 -0.04 1.46 1.47 1bzgA13 LYS 13 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.64 1bzgA13 LYS 13 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1bzgA13 LYS 13 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1bzgA13 LYS 13 HE3 -0.03 -0.04 -0.17 -0.04 2.99 2.70 1bzgA13 SER 14 H -0.02 0.85 0.46 -0.55 8.46 9.20 1bzgA13 SER 14 HA -0.01 0.01 0.41 -0.75 4.49 4.15 1bzgA13 SER 14 HB2 -0.02 0.09 0.05 -0.04 3.95 4.02 1bzgA13 SER 14 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.92 1bzgA13 ILE 15 H -0.00 0.20 -0.00 -0.55 8.25 7.90 1bzgA13 ILE 15 HA 0.02 0.04 0.30 -0.75 4.18 3.79 1bzgA13 ILE 15 HB 0.02 -0.01 0.14 -0.04 1.89 1.99 1bzgA13 ILE 15 HG12 0.05 -0.04 0.04 -0.04 1.49 1.50 1bzgA13 ILE 15 HG13 0.04 0.05 0.02 -0.04 1.21 1.28 1bzgA13 ILE 15 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1bzgA13 ILE 15 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 1bzgA13 GLN 16 H -0.00 -0.05 -0.86 -0.55 8.47 7.01 1bzgA13 GLN 16 HA 0.00 0.02 0.30 -0.75 4.36 3.92 1bzgA13 GLN 16 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1bzgA13 GLN 16 HB3 -0.02 -0.12 0.01 -0.04 2.02 1.84 1bzgA13 GLN 16 HG2 -0.04 -0.02 -0.04 -0.04 2.40 2.27 1bzgA13 GLN 16 HG3 -0.08 0.13 -0.31 -0.04 2.39 2.09 1bzgA13 GLN 16 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 1bzgA13 GLN 16 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.56 1bzgA13 ASP 17 H -0.06 1.54 -0.07 -0.55 8.40 9.27 1bzgA13 ASP 17 HA -0.20 0.01 0.81 -0.75 4.63 4.49 1bzgA13 ASP 17 HB2 -0.07 0.41 0.21 -0.04 2.71 3.22 1bzgA13 ASP 17 HB3 -0.11 -0.05 0.03 -0.04 2.70 2.54 1bzgA13 LEU 18 H -0.05 0.23 0.07 -0.55 8.37 8.07 1bzgA13 LEU 18 HA -0.17 0.03 0.34 -0.75 4.35 3.79 1bzgA13 LEU 18 HB2 0.05 -0.11 0.18 -0.04 1.64 1.72 1bzgA13 LEU 18 HB3 0.13 0.01 -0.03 -0.04 1.64 1.71 1bzgA13 LEU 18 HG 0.29 -0.04 -0.01 -0.04 1.64 1.84 1bzgA13 LEU 18 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1bzgA13 LEU 18 HD23 0.08 0.03 -0.08 -0.04 0.89 0.87 1bzgA13 ARG 19 H -0.04 0.66 -0.84 -0.55 8.46 7.68 1bzgA13 ARG 19 HA 0.28 0.03 0.41 -0.75 4.34 4.31 1bzgA13 ARG 19 HB2 0.11 -0.08 -0.06 -0.04 1.90 1.83 1bzgA13 ARG 19 HB3 0.00 0.27 0.02 -0.04 1.80 2.05 1bzgA13 ARG 19 HG2 0.16 0.02 -0.33 -0.04 1.67 1.48 1bzgA13 ARG 19 HG3 0.32 -0.05 -0.09 -0.04 1.67 1.80 1bzgA13 ARG 19 HD2 0.21 0.06 0.06 -0.04 3.22 3.50 1bzgA13 ARG 19 HD3 0.35 -0.03 -0.02 -0.04 3.22 3.47 1bzgA13 ARG 20 H -0.28 0.37 0.16 -0.55 8.46 8.16 1bzgA13 ARG 20 HA -0.58 -0.04 0.52 -0.75 4.34 3.47 1bzgA13 ARG 20 HB2 -0.69 -0.05 0.16 -0.04 1.90 1.27 1bzgA13 ARG 20 HB3 -0.80 0.08 0.27 -0.04 1.80 1.31 1bzgA13 ARG 20 HG2 -0.26 0.17 0.28 -0.04 1.67 1.81 1bzgA13 ARG 20 HG3 -0.22 0.02 -0.24 -0.04 1.67 1.19 1bzgA13 ARG 20 HD2 -0.28 -0.01 0.06 -0.04 3.22 2.95 1bzgA13 ARG 20 HD3 -0.16 -0.02 0.03 -0.04 3.22 3.03 1bzgA13 ARG 21 H -0.32 0.67 -0.33 -0.55 8.46 7.92 1bzgA13 ARG 21 HA -0.17 -0.01 0.35 -0.75 4.34 3.75 1bzgA13 ARG 21 HB2 -0.57 0.08 0.08 -0.04 1.90 1.45 1bzgA13 ARG 21 HB3 -0.86 0.00 -0.04 -0.04 1.80 0.86 1bzgA13 ARG 21 HG2 -0.16 -0.02 0.04 -0.04 1.67 1.49 1bzgA13 ARG 21 HG3 -0.16 -0.04 0.02 -0.04 1.67 1.45 1bzgA13 ARG 21 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.11 1bzgA13 ARG 21 HD3 -0.14 -0.03 -0.07 -0.04 3.22 2.94 1bzgA13 PHE 22 H -0.33 0.33 -0.70 -0.55 8.34 7.09 1bzgA13 PHE 22 HA 0.15 0.07 0.70 -0.75 4.62 4.79 1bzgA13 PHE 22 HB2 0.04 0.13 0.15 -0.04 3.15 3.43 1bzgA13 PHE 22 HB3 -0.02 -0.09 0.04 -0.04 3.06 2.95 1bzgA13 PHE 22 HD2 -0.12 -0.04 -0.02 -0.04 7.28 7.05 1bzgA13 PHE 22 HE2 -0.12 -0.08 -0.06 -0.04 7.38 7.08 1bzgA13 PHE 22 HZ -0.17 -0.07 -0.02 -0.04 7.32 7.02 1bzgA13 PHE 23 H 0.29 0.39 0.21 -0.55 8.34 8.67 1bzgA13 PHE 23 HA 0.10 -0.03 0.32 -0.75 4.62 4.26 1bzgA13 PHE 23 HB2 0.03 0.31 0.37 -0.04 3.15 3.81 1bzgA13 PHE 23 HB3 0.05 -0.05 0.13 -0.04 3.06 3.15 1bzgA13 PHE 23 HD2 0.04 0.04 -0.06 -0.04 7.28 7.25 1bzgA13 PHE 23 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1bzgA13 PHE 23 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 1bzgA13 LEU 24 H 0.28 0.21 -0.07 -0.55 8.37 8.23 1bzgA13 LEU 24 HA 0.10 -0.04 0.38 -0.75 4.35 4.03 1bzgA13 LEU 24 HB2 0.11 0.05 -0.00 -0.04 1.64 1.75 1bzgA13 LEU 24 HB3 0.07 0.00 -0.03 -0.04 1.64 1.64 1bzgA13 LEU 24 HG 0.16 -0.09 0.04 -0.04 1.64 1.71 1bzgA13 LEU 24 HD13 0.10 0.02 0.01 -0.04 0.93 1.02 1bzgA13 LEU 24 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 1bzgA13 HIS 25 H 0.28 0.01 -0.41 -0.55 8.41 7.75 1bzgA13 HIS 25 HA 0.12 -0.05 0.32 -0.75 4.63 4.27 1bzgA13 HIS 25 HB2 0.25 0.07 0.27 -0.04 3.26 3.82 1bzgA13 HIS 25 HB3 0.31 -0.01 0.17 -0.04 3.20 3.63 1bzgA13 HIS 25 HD2 0.10 0.01 0.02 -0.04 6.97 7.06 1bzgA13 HIS 25 HE1 0.10 -0.04 0.02 -0.04 7.75 7.78 1bzgA13 HIS 26 H 0.35 0.68 -0.49 -0.55 8.41 8.40 1bzgA13 HIS 26 HA 0.11 -0.12 0.52 -0.75 4.63 4.40 1bzgA13 HIS 26 HB2 0.12 0.02 0.04 -0.04 3.26 3.40 1bzgA13 HIS 26 HB3 0.03 -0.09 0.16 -0.04 3.20 3.26 1bzgA13 HIS 26 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1bzgA13 HIS 26 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 1bzgA13 LEU 27 H 0.12 0.27 0.14 -0.55 8.37 8.35 1bzgA13 LEU 27 HA -0.07 -0.05 0.29 -0.75 4.35 3.77 1bzgA13 LEU 27 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 1bzgA13 LEU 27 HB3 -0.02 -0.13 0.15 -0.04 1.64 1.60 1bzgA13 LEU 27 HG -0.01 0.13 0.12 -0.04 1.64 1.84 1bzgA13 LEU 27 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.76 1bzgA13 LEU 27 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1bzgA13 ILE 28 H -0.03 0.04 0.09 -0.55 8.25 7.80 1bzgA13 ILE 28 HA -0.02 -0.07 0.41 -0.75 4.18 3.76 1bzgA13 ILE 28 HB -0.01 0.36 0.17 -0.04 1.89 2.37 1bzgA13 ILE 28 HG12 0.01 -0.14 -0.53 -0.04 1.49 0.79 1bzgA13 ILE 28 HG13 0.01 -0.00 -0.16 -0.04 1.21 1.02 1bzgA13 ILE 28 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1bzgA13 ILE 28 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 1bzgA13 ALA 29 H -0.02 1.20 -0.03 -0.55 8.40 9.01 1bzgA13 ALA 29 HA -0.02 -0.06 0.51 -0.75 4.34 4.02 1bzgA13 ALA 29 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.31 1bzgA13 GLU 30 H -0.08 -0.04 0.05 -0.55 8.60 7.98 1bzgA13 GLU 30 HA 0.04 0.22 0.67 -0.75 4.29 4.46 1bzgA13 GLU 30 HB2 -0.12 -0.04 -0.00 -0.04 2.09 1.89 1bzgA13 GLU 30 HB3 -0.74 0.03 0.09 -0.04 1.99 1.33 1bzgA13 GLU 30 HG2 -0.20 -0.01 0.01 -0.04 2.34 2.09 1bzgA13 GLU 30 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.24 1bzgA13 ILE 31 H 0.14 0.14 0.20 -0.55 8.25 8.18 1bzgA13 ILE 31 HA 0.08 0.05 0.41 -0.75 4.18 3.97 1bzgA13 ILE 31 HB 0.09 0.09 0.15 -0.04 1.89 2.18 1bzgA13 ILE 31 HG12 0.01 -0.11 -0.08 -0.04 1.49 1.27 1bzgA13 ILE 31 HG13 0.05 -0.03 -0.16 -0.04 1.21 1.02 1bzgA13 ILE 31 HG23 0.05 0.01 0.15 -0.04 0.93 1.10 1bzgA13 ILE 31 HD13 0.00 0.03 0.00 -0.04 0.88 0.87 1bzgA13 HIS 32 H 0.13 0.18 0.17 -0.55 8.41 8.35 1bzgA13 HIS 32 HA 0.00 0.10 0.38 -0.75 4.63 4.35 1bzgA13 HIS 32 HB2 -0.00 0.07 0.13 -0.04 3.26 3.42 1bzgA13 HIS 32 HB3 0.00 -0.04 0.13 -0.04 3.20 3.25 1bzgA13 HIS 32 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 1bzgA13 HIS 32 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1bzgA13 THR 33 H -0.04 0.79 -0.23 -0.55 8.28 8.26 1bzgA13 THR 33 HA -0.04 -0.03 0.25 -0.75 4.39 3.82 1bzgA13 THR 33 HB -0.06 -0.02 0.16 -0.04 4.32 4.35 1bzgA13 THR 33 HG23 -0.11 -0.00 0.00 -0.04 1.22 1.07 1bzgA13 ALA 34 H 0.03 0.01 -0.39 -0.55 8.40 7.50 1bzgA13 ALA 34 HA 0.06 0.21 0.29 -0.75 4.34 4.14 1bzgA13 ALA 34 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39