============================================================================= 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 -7.794 -2.830 12.001 -99.200 -91.000 HIS 9 0.900 -7.702 -5.413 7.132 -99.200 -91.000 PHE 22 1.000 3.992 -0.371 1.244 -99.200 -91.000 PHE 23 1.000 2.915 -4.531 -7.471 -99.200 -91.000 HIS 25 0.900 9.533 2.075 -0.252 -99.200 -91.000 HIS 26 0.900 8.790 -6.334 -0.549 -99.200 -91.000 HIS 32 0.900 15.125 -9.381 8.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA23 ALA 1 HA -0.00 -0.00 0.15 -0.75 4.34 3.73 1bzgA23 ALA 1 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1bzgA23 VAL 2 H -0.00 0.11 0.08 -0.55 8.24 7.87 1bzgA23 VAL 2 HA -0.00 0.01 0.34 -0.75 4.13 3.73 1bzgA23 VAL 2 HB -0.00 -0.01 0.13 -0.04 2.12 2.20 1bzgA23 VAL 2 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 1bzgA23 VAL 2 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.82 1bzgA23 SER 3 H -0.00 0.18 -0.48 -0.55 8.46 7.61 1bzgA23 SER 3 HA 0.00 0.17 0.72 -0.75 4.49 4.62 1bzgA23 SER 3 HB2 -0.00 0.10 -0.05 -0.04 3.95 3.96 1bzgA23 SER 3 HB3 -0.01 -0.05 -0.11 -0.04 3.93 3.72 1bzgA23 GLU 4 H 0.02 0.06 0.11 -0.55 8.60 8.24 1bzgA23 GLU 4 HA -0.02 0.26 0.66 -0.75 4.29 4.44 1bzgA23 GLU 4 HB2 -0.01 0.05 0.10 -0.04 2.09 2.18 1bzgA23 GLU 4 HB3 -0.02 -0.19 0.22 -0.04 1.99 1.96 1bzgA23 GLU 4 HG2 -0.08 -0.02 -0.00 -0.04 2.34 2.20 1bzgA23 GLU 4 HG3 -0.08 0.04 -0.12 -0.04 2.34 2.14 1bzgA23 HIS 5 H 0.07 0.06 0.13 -0.55 8.41 8.12 1bzgA23 HIS 5 HA 0.04 0.06 0.36 -0.75 4.63 4.33 1bzgA23 HIS 5 HB2 -0.06 -0.06 0.15 -0.04 3.26 3.26 1bzgA23 HIS 5 HB3 -0.20 -0.01 -0.06 -0.04 3.20 2.89 1bzgA23 HIS 5 HD2 0.01 -0.01 0.06 -0.04 6.97 6.99 1bzgA23 HIS 5 HE1 0.10 0.02 -0.00 -0.04 7.75 7.83 1bzgA23 GLN 6 H 0.02 -0.06 -0.46 -0.55 8.47 7.42 1bzgA23 GLN 6 HA -0.08 -0.08 0.27 -0.75 4.36 3.72 1bzgA23 GLN 6 HB2 -0.01 -0.05 -0.14 -0.04 2.15 1.91 1bzgA23 GLN 6 HB3 -0.01 0.09 -0.11 -0.04 2.02 1.95 1bzgA23 GLN 6 HG2 -0.07 -0.05 0.03 -0.04 2.40 2.28 1bzgA23 GLN 6 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.31 1bzgA23 GLN 6 HE21 -0.01 -0.24 0.09 -0.04 6.97 6.77 1bzgA23 GLN 6 HE22 -0.01 0.05 0.02 -0.04 7.69 7.72 1bzgA23 LEU 7 H 0.01 0.02 0.10 -0.55 8.37 7.95 1bzgA23 LEU 7 HA 0.03 -0.04 0.37 -0.75 4.35 3.96 1bzgA23 LEU 7 HB2 0.01 0.05 -0.55 -0.04 1.64 1.11 1bzgA23 LEU 7 HB3 0.02 0.09 0.17 -0.04 1.64 1.88 1bzgA23 LEU 7 HG 0.01 -0.08 0.01 -0.04 1.64 1.54 1bzgA23 LEU 7 HD13 0.00 0.02 -0.02 -0.04 0.93 0.90 1bzgA23 LEU 7 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 1bzgA23 LEU 8 H 0.08 0.98 -0.41 -0.55 8.37 8.47 1bzgA23 LEU 8 HA 0.05 -0.00 0.35 -0.75 4.35 3.99 1bzgA23 LEU 8 HB2 0.04 -0.00 0.11 -0.04 1.64 1.74 1bzgA23 LEU 8 HB3 0.22 0.33 0.21 -0.04 1.64 2.35 1bzgA23 LEU 8 HG 0.14 -0.05 -0.34 -0.04 1.64 1.35 1bzgA23 LEU 8 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1bzgA23 LEU 8 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1bzgA23 HIS 9 H 0.36 0.14 -0.37 -0.55 8.41 8.00 1bzgA23 HIS 9 HA 0.03 0.08 0.38 -0.75 4.63 4.36 1bzgA23 HIS 9 HB2 0.03 -0.16 0.07 -0.04 3.26 3.16 1bzgA23 HIS 9 HB3 0.02 -0.01 -0.05 -0.04 3.20 3.12 1bzgA23 HIS 9 HD2 0.10 0.01 -0.12 -0.04 6.97 6.92 1bzgA23 HIS 9 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.64 1bzgA23 ASP 10 H 0.14 -0.05 -0.11 -0.55 8.40 7.83 1bzgA23 ASP 10 HA 0.04 -0.03 0.32 -0.75 4.63 4.21 1bzgA23 ASP 10 HB2 0.03 -0.09 0.07 -0.04 2.71 2.68 1bzgA23 ASP 10 HB3 0.05 0.35 -0.43 -0.04 2.70 2.63 1bzgA23 LYS 11 H 0.04 0.04 -0.05 -0.55 8.42 7.90 1bzgA23 LYS 11 HA 0.01 -0.05 0.34 -0.75 4.32 3.87 1bzgA23 LYS 11 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 1bzgA23 LYS 11 HB3 0.01 0.04 0.16 -0.04 1.79 1.97 1bzgA23 LYS 11 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1bzgA23 LYS 11 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 1bzgA23 LYS 11 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 1bzgA23 LYS 11 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1bzgA23 LYS 11 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1bzgA23 LYS 11 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1bzgA23 GLY 12 H -0.01 -0.00 0.36 -0.55 8.43 8.22 1bzgA23 GLY 12 HA2 -0.02 -0.04 0.44 -0.51 4.01 3.87 1bzgA23 GLY 12 HA3 -0.01 0.14 0.65 -0.51 4.01 4.28 1bzgA23 LYS 13 H -0.01 0.65 0.29 -0.55 8.42 8.80 1bzgA23 LYS 13 HA -0.03 0.11 0.48 -0.75 4.32 4.13 1bzgA23 LYS 13 HB2 -0.01 0.14 0.16 -0.04 1.87 2.11 1bzgA23 LYS 13 HB3 -0.02 -0.11 0.24 -0.04 1.79 1.86 1bzgA23 LYS 13 HG2 0.01 0.23 0.15 -0.04 1.46 1.80 1bzgA23 LYS 13 HG3 0.01 0.15 0.02 -0.04 1.46 1.60 1bzgA23 LYS 13 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 1bzgA23 LYS 13 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 1bzgA23 LYS 13 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1bzgA23 LYS 13 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1bzgA23 SER 14 H -0.04 0.26 0.15 -0.55 8.46 8.29 1bzgA23 SER 14 HA -0.08 0.08 0.72 -0.75 4.49 4.44 1bzgA23 SER 14 HB2 -0.07 0.07 0.27 -0.04 3.95 4.18 1bzgA23 SER 14 HB3 -0.09 0.00 0.14 -0.04 3.93 3.94 1bzgA23 ILE 15 H -0.07 0.48 -0.54 -0.55 8.25 7.57 1bzgA23 ILE 15 HA -0.08 0.24 0.85 -0.75 4.18 4.44 1bzgA23 ILE 15 HB -0.05 -0.01 -0.01 -0.04 1.89 1.78 1bzgA23 ILE 15 HG12 -0.03 0.44 0.15 -0.04 1.49 2.00 1bzgA23 ILE 15 HG13 -0.05 -0.23 -0.32 -0.04 1.21 0.56 1bzgA23 ILE 15 HG23 -0.13 0.04 0.00 -0.04 0.93 0.80 1bzgA23 ILE 15 HD13 -0.02 0.22 0.06 -0.04 0.88 1.10 1bzgA23 GLN 16 H -0.06 0.20 0.14 -0.55 8.47 8.20 1bzgA23 GLN 16 HA -0.05 0.12 0.41 -0.75 4.36 4.08 1bzgA23 GLN 16 HB2 -0.06 0.16 0.15 -0.04 2.15 2.36 1bzgA23 GLN 16 HB3 -0.07 0.06 0.05 -0.04 2.02 2.03 1bzgA23 GLN 16 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.36 1bzgA23 GLN 16 HG3 -0.02 -0.07 0.07 -0.04 2.39 2.33 1bzgA23 GLN 16 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1bzgA23 GLN 16 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 1bzgA23 ASP 17 H -0.11 0.03 -0.28 -0.55 8.40 7.49 1bzgA23 ASP 17 HA -0.24 0.15 0.68 -0.75 4.63 4.46 1bzgA23 ASP 17 HB2 -0.12 0.05 0.13 -0.04 2.71 2.73 1bzgA23 ASP 17 HB3 -0.15 0.06 -0.08 -0.04 2.70 2.49 1bzgA23 LEU 18 H -0.15 -0.04 -0.90 -0.55 8.37 6.74 1bzgA23 LEU 18 HA -0.39 0.03 0.30 -0.75 4.35 3.55 1bzgA23 LEU 18 HB2 -0.12 0.32 0.29 -0.04 1.64 2.09 1bzgA23 LEU 18 HB3 -0.09 -0.02 0.20 -0.04 1.64 1.69 1bzgA23 LEU 18 HG -0.13 -0.03 -0.08 -0.04 1.64 1.36 1bzgA23 LEU 18 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 1bzgA23 LEU 18 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 1bzgA23 ARG 19 H -0.15 0.25 -1.07 -0.55 8.46 6.93 1bzgA23 ARG 19 HA 0.12 0.06 0.41 -0.75 4.34 4.18 1bzgA23 ARG 19 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 1bzgA23 ARG 19 HB3 -0.09 0.24 0.04 -0.04 1.80 1.95 1bzgA23 ARG 19 HG2 0.01 -0.00 -0.36 -0.04 1.67 1.28 1bzgA23 ARG 19 HG3 0.22 -0.04 -0.06 -0.04 1.67 1.75 1bzgA23 ARG 19 HD2 0.03 0.04 0.06 -0.04 3.22 3.31 1bzgA23 ARG 19 HD3 0.24 -0.03 -0.01 -0.04 3.22 3.38 1bzgA23 ARG 20 H -0.33 0.23 0.02 -0.55 8.46 7.82 1bzgA23 ARG 20 HA -0.62 -0.00 0.53 -0.75 4.34 3.50 1bzgA23 ARG 20 HB2 -0.78 -0.02 0.14 -0.04 1.90 1.20 1bzgA23 ARG 20 HB3 -0.82 0.06 0.22 -0.04 1.80 1.23 1bzgA23 ARG 20 HG2 -0.29 -0.03 0.22 -0.04 1.67 1.53 1bzgA23 ARG 20 HG3 -0.24 0.03 -0.31 -0.04 1.67 1.11 1bzgA23 ARG 20 HD2 -0.29 0.01 0.03 -0.04 3.22 2.93 1bzgA23 ARG 20 HD3 -0.18 -0.03 -0.00 -0.04 3.22 2.97 1bzgA23 ARG 21 H -0.36 1.00 -0.32 -0.55 8.46 8.22 1bzgA23 ARG 21 HA -0.17 -0.01 0.34 -0.75 4.34 3.75 1bzgA23 ARG 21 HB2 -0.61 0.00 0.09 -0.04 1.90 1.34 1bzgA23 ARG 21 HB3 -0.78 0.02 -0.03 -0.04 1.80 0.97 1bzgA23 ARG 21 HG2 -0.22 -0.01 -0.00 -0.04 1.67 1.39 1bzgA23 ARG 21 HG3 -0.16 -0.01 0.03 -0.04 1.67 1.49 1bzgA23 ARG 21 HD2 -0.14 -0.01 -0.08 -0.04 3.22 2.95 1bzgA23 ARG 21 HD3 -0.21 0.01 -0.18 -0.04 3.22 2.80 1bzgA23 PHE 22 H -0.37 0.30 -0.68 -0.55 8.34 7.04 1bzgA23 PHE 22 HA 0.14 0.07 0.69 -0.75 4.62 4.77 1bzgA23 PHE 22 HB2 0.03 0.15 0.14 -0.04 3.15 3.43 1bzgA23 PHE 22 HB3 0.06 -0.09 0.04 -0.04 3.06 3.03 1bzgA23 PHE 22 HD2 -0.10 -0.04 -0.07 -0.04 7.28 7.03 1bzgA23 PHE 22 HE2 -0.11 -0.06 -0.06 -0.04 7.38 7.10 1bzgA23 PHE 22 HZ -0.07 -0.05 -0.01 -0.04 7.32 7.14 1bzgA23 PHE 23 H 0.26 0.38 0.14 -0.55 8.34 8.57 1bzgA23 PHE 23 HA 0.08 -0.01 0.33 -0.75 4.62 4.27 1bzgA23 PHE 23 HB2 0.01 0.29 0.35 -0.04 3.15 3.76 1bzgA23 PHE 23 HB3 0.04 -0.02 0.08 -0.04 3.06 3.12 1bzgA23 PHE 23 HD2 0.02 0.05 -0.05 -0.04 7.28 7.26 1bzgA23 PHE 23 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.32 1bzgA23 PHE 23 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1bzgA23 LEU 24 H 0.27 0.21 -0.16 -0.55 8.37 8.14 1bzgA23 LEU 24 HA 0.09 0.05 0.47 -0.75 4.35 4.20 1bzgA23 LEU 24 HB2 0.11 0.03 0.01 -0.04 1.64 1.75 1bzgA23 LEU 24 HB3 0.06 0.02 0.01 -0.04 1.64 1.68 1bzgA23 LEU 24 HG 0.17 0.02 0.06 -0.04 1.64 1.85 1bzgA23 LEU 24 HD13 0.07 0.00 -0.00 -0.04 0.93 0.95 1bzgA23 LEU 24 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 1bzgA23 HIS 25 H 0.29 0.07 -0.23 -0.55 8.41 7.99 1bzgA23 HIS 25 HA 0.11 -0.02 0.34 -0.75 4.63 4.30 1bzgA23 HIS 25 HB2 0.26 0.12 0.27 -0.04 3.26 3.88 1bzgA23 HIS 25 HB3 0.31 -0.03 0.14 -0.04 3.20 3.58 1bzgA23 HIS 25 HD2 0.06 0.06 -0.03 -0.04 6.97 7.00 1bzgA23 HIS 25 HE1 0.07 -0.03 0.01 -0.04 7.75 7.76 1bzgA23 HIS 26 H 0.38 1.17 -0.25 -0.55 8.41 9.17 1bzgA23 HIS 26 HA 0.09 0.01 0.38 -0.75 4.63 4.36 1bzgA23 HIS 26 HB2 0.16 0.04 -0.06 -0.04 3.26 3.36 1bzgA23 HIS 26 HB3 0.05 0.03 0.00 -0.04 3.20 3.23 1bzgA23 HIS 26 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 1bzgA23 HIS 26 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.65 1bzgA23 LEU 27 H 0.13 0.39 -0.09 -0.55 8.37 8.25 1bzgA23 LEU 27 HA -0.04 0.04 0.53 -0.75 4.35 4.13 1bzgA23 LEU 27 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 1bzgA23 LEU 27 HB3 -0.02 -0.07 0.17 -0.04 1.64 1.69 1bzgA23 LEU 27 HG 0.04 0.17 0.13 -0.04 1.64 1.94 1bzgA23 LEU 27 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.80 1bzgA23 LEU 27 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1bzgA23 ILE 28 H 0.02 0.34 -0.92 -0.55 8.25 7.14 1bzgA23 ILE 28 HA -0.03 0.10 0.87 -0.75 4.18 4.36 1bzgA23 ILE 28 HB -0.11 0.09 0.07 -0.04 1.89 1.90 1bzgA23 ILE 28 HG12 -0.03 -0.07 -0.04 -0.04 1.49 1.31 1bzgA23 ILE 28 HG13 0.00 0.13 -0.28 -0.04 1.21 1.02 1bzgA23 ILE 28 HG23 -0.13 -0.04 0.02 -0.04 0.93 0.74 1bzgA23 ILE 28 HD13 -0.03 -0.06 -0.25 -0.04 0.88 0.50 1bzgA23 ALA 29 H -0.03 0.33 -0.12 -0.55 8.40 8.03 1bzgA23 ALA 29 HA -0.03 -0.08 0.35 -0.75 4.34 3.83 1bzgA23 ALA 29 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.28 1bzgA23 GLU 30 H -0.04 0.13 -0.03 -0.55 8.60 8.12 1bzgA23 GLU 30 HA -0.04 0.03 0.54 -0.75 4.29 4.06 1bzgA23 GLU 30 HB2 -0.19 -0.10 0.18 -0.04 2.09 1.94 1bzgA23 GLU 30 HB3 -0.21 0.24 0.09 -0.04 1.99 2.07 1bzgA23 GLU 30 HG2 -0.19 0.29 -0.06 -0.04 2.34 2.34 1bzgA23 GLU 30 HG3 -0.12 -0.07 0.14 -0.04 2.34 2.24 1bzgA23 ILE 31 H -0.01 0.17 0.02 -0.55 8.25 7.89 1bzgA23 ILE 31 HA 0.01 0.27 0.89 -0.75 4.18 4.59 1bzgA23 ILE 31 HB 0.02 0.00 0.08 -0.04 1.89 1.94 1bzgA23 ILE 31 HG12 -0.01 -0.18 -0.11 -0.04 1.49 1.15 1bzgA23 ILE 31 HG13 -0.01 0.05 -0.02 -0.04 1.21 1.19 1bzgA23 ILE 31 HG23 0.01 0.02 0.07 -0.04 0.93 0.98 1bzgA23 ILE 31 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.71 1bzgA23 HIS 32 H 0.02 0.14 -0.32 -0.55 8.41 7.70 1bzgA23 HIS 32 HA -0.01 0.01 0.25 -0.75 4.63 4.13 1bzgA23 HIS 32 HB2 -0.01 -0.01 -0.13 -0.04 3.26 3.08 1bzgA23 HIS 32 HB3 -0.01 0.13 0.11 -0.04 3.20 3.39 1bzgA23 HIS 32 HD2 -0.00 -0.07 -0.11 -0.04 6.97 6.74 1bzgA23 HIS 32 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 1bzgA23 THR 33 H 0.02 0.06 -0.20 -0.55 8.28 7.61 1bzgA23 THR 33 HA 0.07 0.19 0.91 -0.75 4.39 4.81 1bzgA23 THR 33 HB 0.02 -0.01 0.11 -0.04 4.32 4.39 1bzgA23 THR 33 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1bzgA23 ALA 34 H 0.08 0.20 -0.04 -0.55 8.40 8.09 1bzgA23 ALA 34 HA 0.01 0.23 0.62 -0.75 4.34 4.45 1bzgA23 ALA 34 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32