============================================================================= 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 -21.030 -7.041 1.168 -99.200 -91.000 HIS 9 0.900 -16.387 -0.381 3.094 -99.200 -91.000 PHE 22 1.000 3.980 -0.878 1.318 -99.200 -91.000 PHE 23 1.000 3.482 -4.134 -8.224 -99.200 -91.000 HIS 25 0.900 8.922 2.983 -1.100 -99.200 -91.000 HIS 26 0.900 8.841 -6.120 -0.418 -99.200 -91.000 HIS 32 0.900 18.668 -4.311 4.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA18 ALA 1 HA -0.00 0.02 0.14 -0.75 4.34 3.74 1bzgA18 ALA 1 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1bzgA18 VAL 2 H 0.00 0.12 0.07 -0.55 8.24 7.89 1bzgA18 VAL 2 HA 0.01 0.05 0.31 -0.75 4.13 3.75 1bzgA18 VAL 2 HB 0.01 0.01 0.11 -0.04 2.12 2.21 1bzgA18 VAL 2 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1bzgA18 VAL 2 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1bzgA18 SER 3 H 0.01 -0.05 -0.74 -0.55 8.46 7.13 1bzgA18 SER 3 HA 0.03 -0.07 0.33 -0.75 4.49 4.03 1bzgA18 SER 3 HB2 0.03 -0.06 0.06 -0.04 3.95 3.94 1bzgA18 SER 3 HB3 -0.00 0.37 -0.10 -0.04 3.93 4.15 1bzgA18 GLU 4 H 0.02 0.12 0.05 -0.55 8.60 8.25 1bzgA18 GLU 4 HA 0.01 0.07 0.30 -0.75 4.29 3.92 1bzgA18 GLU 4 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1bzgA18 GLU 4 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.95 1bzgA18 GLU 4 HG2 -0.07 0.02 -0.10 -0.04 2.34 2.15 1bzgA18 GLU 4 HG3 -0.02 0.02 0.09 -0.04 2.34 2.39 1bzgA18 HIS 5 H 0.11 -0.04 -0.51 -0.55 8.41 7.42 1bzgA18 HIS 5 HA 0.02 0.01 0.36 -0.75 4.63 4.27 1bzgA18 HIS 5 HB2 -0.00 -0.05 0.04 -0.04 3.26 3.22 1bzgA18 HIS 5 HB3 0.02 -0.02 -0.05 -0.04 3.20 3.12 1bzgA18 HIS 5 HD2 0.00 -0.02 0.01 -0.04 6.97 6.91 1bzgA18 HIS 5 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1bzgA18 GLN 6 H 0.09 0.94 -0.42 -0.55 8.47 8.53 1bzgA18 GLN 6 HA 0.21 -0.12 0.36 -0.75 4.36 4.05 1bzgA18 GLN 6 HB2 0.06 0.41 0.21 -0.04 2.15 2.78 1bzgA18 GLN 6 HB3 0.07 -0.11 0.06 -0.04 2.02 2.00 1bzgA18 GLN 6 HG2 0.18 -0.21 0.14 -0.04 2.40 2.47 1bzgA18 GLN 6 HG3 0.08 0.10 0.13 -0.04 2.39 2.65 1bzgA18 GLN 6 HE21 0.03 -0.09 0.03 -0.04 6.97 6.90 1bzgA18 GLN 6 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 1bzgA18 LEU 7 H 0.08 0.07 0.15 -0.55 8.37 8.12 1bzgA18 LEU 7 HA 0.01 -0.07 0.45 -0.75 4.35 3.99 1bzgA18 LEU 7 HB2 0.03 0.15 -0.50 -0.04 1.64 1.28 1bzgA18 LEU 7 HB3 0.01 0.04 0.21 -0.04 1.64 1.86 1bzgA18 LEU 7 HG 0.01 -0.07 0.05 -0.04 1.64 1.59 1bzgA18 LEU 7 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1bzgA18 LEU 7 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1bzgA18 LEU 8 H 0.05 0.95 0.19 -0.55 8.37 9.01 1bzgA18 LEU 8 HA 0.03 -0.01 0.38 -0.75 4.35 4.00 1bzgA18 LEU 8 HB2 0.02 -0.06 0.15 -0.04 1.64 1.70 1bzgA18 LEU 8 HB3 0.11 0.28 0.26 -0.04 1.64 2.25 1bzgA18 LEU 8 HG 0.20 0.03 -0.40 -0.04 1.64 1.43 1bzgA18 LEU 8 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 1bzgA18 LEU 8 HD23 0.13 -0.02 0.01 -0.04 0.89 0.96 1bzgA18 HIS 9 H 0.21 0.80 -0.20 -0.55 8.41 8.66 1bzgA18 HIS 9 HA 0.04 0.03 0.26 -0.75 4.63 4.21 1bzgA18 HIS 9 HB2 0.04 0.03 -0.10 -0.04 3.26 3.20 1bzgA18 HIS 9 HB3 0.05 -0.15 -0.02 -0.04 3.20 3.03 1bzgA18 HIS 9 HD2 0.02 -0.05 0.03 -0.04 6.97 6.92 1bzgA18 HIS 9 HE1 -0.01 0.00 -0.08 -0.04 7.75 7.62 1bzgA18 ASP 10 H -0.39 -0.05 -0.10 -0.55 8.40 7.31 1bzgA18 ASP 10 HA -0.48 0.13 0.57 -0.75 4.63 4.09 1bzgA18 ASP 10 HB2 -0.65 0.05 0.07 -0.04 2.71 2.14 1bzgA18 ASP 10 HB3 -0.21 -0.07 0.15 -0.04 2.70 2.52 1bzgA18 LYS 11 H -0.09 0.05 0.02 -0.55 8.42 7.84 1bzgA18 LYS 11 HA -0.03 -0.04 0.36 -0.75 4.32 3.85 1bzgA18 LYS 11 HB2 -0.02 0.30 -0.06 -0.04 1.87 2.05 1bzgA18 LYS 11 HB3 -0.04 -0.05 -0.04 -0.04 1.79 1.63 1bzgA18 LYS 11 HG2 -0.01 -0.05 0.12 -0.04 1.46 1.48 1bzgA18 LYS 11 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 1bzgA18 LYS 11 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.69 1bzgA18 LYS 11 HD3 -0.02 -0.08 0.17 -0.04 1.68 1.71 1bzgA18 LYS 11 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 1bzgA18 LYS 11 HE3 -0.01 0.00 0.07 -0.04 2.99 3.02 1bzgA18 GLY 12 H -0.08 -0.08 -0.84 -0.55 8.43 6.89 1bzgA18 GLY 12 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.74 1bzgA18 GLY 12 HA3 -0.03 0.16 0.86 -0.51 4.01 4.49 1bzgA18 LYS 13 H -0.08 0.80 -0.13 -0.55 8.42 8.46 1bzgA18 LYS 13 HA -0.07 -0.01 0.47 -0.75 4.32 3.96 1bzgA18 LYS 13 HB2 -0.07 0.16 -0.52 -0.04 1.87 1.40 1bzgA18 LYS 13 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 1bzgA18 LYS 13 HG2 -0.17 0.01 0.13 -0.04 1.46 1.39 1bzgA18 LYS 13 HG3 -0.11 -0.02 -0.02 -0.04 1.46 1.27 1bzgA18 LYS 13 HD2 -0.05 -0.03 0.07 -0.04 1.69 1.64 1bzgA18 LYS 13 HD3 -0.08 0.01 0.18 -0.04 1.68 1.75 1bzgA18 LYS 13 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1bzgA18 LYS 13 HE3 -0.29 -0.02 -0.02 -0.04 2.99 2.62 1bzgA18 SER 14 H -0.06 0.19 0.16 -0.55 8.46 8.21 1bzgA18 SER 14 HA -0.07 -0.05 0.35 -0.75 4.49 3.96 1bzgA18 SER 14 HB2 -0.07 0.19 0.10 -0.04 3.95 4.13 1bzgA18 SER 14 HB3 -0.08 -0.02 0.14 -0.04 3.93 3.93 1bzgA18 ILE 15 H -0.06 0.01 -0.70 -0.55 8.25 6.95 1bzgA18 ILE 15 HA -0.05 0.26 0.59 -0.75 4.18 4.23 1bzgA18 ILE 15 HB -0.02 0.02 -0.00 -0.04 1.89 1.84 1bzgA18 ILE 15 HG12 -0.04 0.39 -0.16 -0.04 1.49 1.64 1bzgA18 ILE 15 HG13 -0.05 -0.05 -0.83 -0.04 1.21 0.24 1bzgA18 ILE 15 HG23 -0.01 0.09 0.07 -0.04 0.93 1.03 1bzgA18 ILE 15 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 1bzgA18 GLN 16 H -0.05 0.12 0.04 -0.55 8.47 8.03 1bzgA18 GLN 16 HA -0.03 0.14 0.34 -0.75 4.36 4.06 1bzgA18 GLN 16 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.05 1bzgA18 GLN 16 HB3 -0.05 0.06 0.06 -0.04 2.02 2.05 1bzgA18 GLN 16 HG2 -0.03 -0.03 0.09 -0.04 2.40 2.40 1bzgA18 GLN 16 HG3 -0.02 0.06 0.05 -0.04 2.39 2.44 1bzgA18 GLN 16 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1bzgA18 GLN 16 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1bzgA18 ASP 17 H -0.09 -0.15 -1.06 -0.55 8.40 6.56 1bzgA18 ASP 17 HA -0.17 0.12 0.65 -0.75 4.63 4.48 1bzgA18 ASP 17 HB2 -0.10 -0.11 0.03 -0.04 2.71 2.49 1bzgA18 ASP 17 HB3 -0.12 0.21 0.02 -0.04 2.70 2.76 1bzgA18 LEU 18 H -0.13 0.34 -0.39 -0.55 8.37 7.64 1bzgA18 LEU 18 HA -0.39 -0.02 0.39 -0.75 4.35 3.58 1bzgA18 LEU 18 HB2 -0.12 0.15 0.29 -0.04 1.64 1.92 1bzgA18 LEU 18 HB3 -0.09 0.04 0.28 -0.04 1.64 1.82 1bzgA18 LEU 18 HG -0.54 -0.04 -0.06 -0.04 1.64 0.97 1bzgA18 LEU 18 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 1bzgA18 LEU 18 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.01 1bzgA18 ARG 19 H -0.14 0.31 -0.97 -0.55 8.46 7.11 1bzgA18 ARG 19 HA 0.10 0.07 0.40 -0.75 4.34 4.15 1bzgA18 ARG 19 HB2 0.04 -0.01 0.03 -0.04 1.90 1.92 1bzgA18 ARG 19 HB3 -0.04 0.23 0.05 -0.04 1.80 2.00 1bzgA18 ARG 19 HG2 0.10 -0.00 -0.21 -0.04 1.67 1.51 1bzgA18 ARG 19 HG3 0.18 -0.03 -0.08 -0.04 1.67 1.70 1bzgA18 ARG 19 HD2 0.02 0.03 0.07 -0.04 3.22 3.30 1bzgA18 ARG 19 HD3 0.15 -0.02 -0.00 -0.04 3.22 3.31 1bzgA18 ARG 20 H -0.17 0.32 0.05 -0.55 8.46 8.11 1bzgA18 ARG 20 HA 0.02 -0.01 0.49 -0.75 4.34 4.08 1bzgA18 ARG 20 HB2 -0.92 0.01 0.17 -0.04 1.90 1.11 1bzgA18 ARG 20 HB3 -0.33 0.04 0.21 -0.04 1.80 1.68 1bzgA18 ARG 20 HG2 -0.27 0.01 -0.06 -0.04 1.67 1.31 1bzgA18 ARG 20 HG3 -0.18 -0.04 0.01 -0.04 1.67 1.42 1bzgA18 ARG 20 HD2 -0.26 -0.02 0.03 -0.04 3.22 2.93 1bzgA18 ARG 20 HD3 -2.09 -0.00 0.07 -0.04 3.22 1.15 1bzgA18 ARG 21 H -0.28 0.99 -0.39 -0.55 8.46 8.23 1bzgA18 ARG 21 HA -0.17 -0.04 0.33 -0.75 4.34 3.70 1bzgA18 ARG 21 HB2 -0.52 0.00 0.14 -0.04 1.90 1.49 1bzgA18 ARG 21 HB3 -0.58 0.01 0.00 -0.04 1.80 1.19 1bzgA18 ARG 21 HG2 -0.19 -0.01 0.00 -0.04 1.67 1.42 1bzgA18 ARG 21 HG3 -0.17 -0.03 0.03 -0.04 1.67 1.46 1bzgA18 ARG 21 HD2 -0.14 -0.05 -0.08 -0.04 3.22 2.91 1bzgA18 ARG 21 HD3 -0.20 0.10 -0.22 -0.04 3.22 2.86 1bzgA18 PHE 22 H -0.31 0.39 -0.60 -0.55 8.34 7.26 1bzgA18 PHE 22 HA 0.20 0.04 0.60 -0.75 4.62 4.71 1bzgA18 PHE 22 HB2 0.06 0.15 0.16 -0.04 3.15 3.48 1bzgA18 PHE 22 HB3 0.11 -0.09 0.00 -0.04 3.06 3.05 1bzgA18 PHE 22 HD2 0.09 -0.04 -0.08 -0.04 7.28 7.20 1bzgA18 PHE 22 HE2 0.05 -0.06 -0.06 -0.04 7.38 7.26 1bzgA18 PHE 22 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.24 1bzgA18 PHE 23 H 0.29 0.43 0.17 -0.55 8.34 8.68 1bzgA18 PHE 23 HA 0.09 -0.02 0.32 -0.75 4.62 4.26 1bzgA18 PHE 23 HB2 0.00 0.24 0.38 -0.04 3.15 3.73 1bzgA18 PHE 23 HB3 0.03 -0.10 0.16 -0.04 3.06 3.11 1bzgA18 PHE 23 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1bzgA18 PHE 23 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1bzgA18 PHE 23 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1bzgA18 LEU 24 H 0.27 0.21 -0.06 -0.55 8.37 8.24 1bzgA18 LEU 24 HA 0.08 0.02 0.57 -0.75 4.35 4.27 1bzgA18 LEU 24 HB2 0.12 0.04 0.10 -0.04 1.64 1.86 1bzgA18 LEU 24 HB3 0.10 0.02 0.01 -0.04 1.64 1.73 1bzgA18 LEU 24 HG 0.11 -0.04 -0.01 -0.04 1.64 1.66 1bzgA18 LEU 24 HD13 0.12 0.01 0.02 -0.04 0.93 1.03 1bzgA18 LEU 24 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1bzgA18 HIS 25 H 0.27 0.09 -0.19 -0.55 8.41 8.04 1bzgA18 HIS 25 HA 0.09 -0.01 0.28 -0.75 4.63 4.25 1bzgA18 HIS 25 HB2 0.27 0.10 0.30 -0.04 3.26 3.90 1bzgA18 HIS 25 HB3 0.24 -0.02 -0.00 -0.04 3.20 3.37 1bzgA18 HIS 25 HD2 0.07 -0.02 -0.02 -0.04 6.97 6.96 1bzgA18 HIS 25 HE1 0.08 -0.05 0.00 -0.04 7.75 7.74 1bzgA18 HIS 26 H 0.33 0.94 -0.46 -0.55 8.41 8.68 1bzgA18 HIS 26 HA 0.02 0.19 0.54 -0.75 4.63 4.63 1bzgA18 HIS 26 HB2 0.15 -0.01 -0.10 -0.04 3.26 3.25 1bzgA18 HIS 26 HB3 0.03 -0.01 -0.01 -0.04 3.20 3.17 1bzgA18 HIS 26 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.84 1bzgA18 HIS 26 HE1 -0.05 -0.08 0.05 -0.04 7.75 7.62 1bzgA18 LEU 27 H 0.10 0.36 0.04 -0.55 8.37 8.32 1bzgA18 LEU 27 HA -0.05 0.01 0.46 -0.75 4.35 4.01 1bzgA18 LEU 27 HB2 0.00 0.02 0.13 -0.04 1.64 1.75 1bzgA18 LEU 27 HB3 -0.02 -0.06 0.10 -0.04 1.64 1.61 1bzgA18 LEU 27 HG 0.00 0.08 0.16 -0.04 1.64 1.84 1bzgA18 LEU 27 HD13 -0.15 -0.05 -0.01 -0.04 0.93 0.69 1bzgA18 LEU 27 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.78 1bzgA18 ILE 28 H 0.05 0.86 -0.22 -0.55 8.25 8.40 1bzgA18 ILE 28 HA -0.00 0.10 0.80 -0.75 4.18 4.33 1bzgA18 ILE 28 HB 0.04 -0.09 0.00 -0.04 1.89 1.80 1bzgA18 ILE 28 HG12 0.04 -0.04 0.11 -0.04 1.49 1.56 1bzgA18 ILE 28 HG13 0.01 0.01 0.12 -0.04 1.21 1.31 1bzgA18 ILE 28 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 1bzgA18 ILE 28 HD13 0.03 -0.02 0.01 -0.04 0.88 0.85 1bzgA18 ALA 29 H -0.06 0.28 -0.73 -0.55 8.40 7.34 1bzgA18 ALA 29 HA -0.09 -0.15 0.36 -0.75 4.34 3.71 1bzgA18 ALA 29 HB3 -0.15 -0.06 -0.02 -0.04 1.41 1.14 1bzgA18 GLU 30 H -0.13 0.10 0.16 -0.55 8.60 8.18 1bzgA18 GLU 30 HA -0.21 0.23 0.97 -0.75 4.29 4.52 1bzgA18 GLU 30 HB2 -0.14 -0.04 0.01 -0.04 2.09 1.88 1bzgA18 GLU 30 HB3 -0.23 0.15 -0.03 -0.04 1.99 1.83 1bzgA18 GLU 30 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 1bzgA18 GLU 30 HG3 0.02 -0.08 -0.11 -0.04 2.34 2.13 1bzgA18 ILE 31 H -0.07 0.17 0.09 -0.55 8.25 7.90 1bzgA18 ILE 31 HA -0.16 0.09 0.58 -0.75 4.18 3.93 1bzgA18 ILE 31 HB -0.03 -0.02 0.08 -0.04 1.89 1.89 1bzgA18 ILE 31 HG12 -0.01 -0.01 0.13 -0.04 1.49 1.56 1bzgA18 ILE 31 HG13 -0.06 0.01 0.02 -0.04 1.21 1.15 1bzgA18 ILE 31 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.80 1bzgA18 ILE 31 HD13 -0.11 0.03 -0.11 -0.04 0.88 0.65 1bzgA18 HIS 32 H -0.32 0.23 0.17 -0.55 8.41 7.95 1bzgA18 HIS 32 HA -0.03 0.01 0.26 -0.75 4.63 4.11 1bzgA18 HIS 32 HB2 -0.03 -0.03 0.18 -0.04 3.26 3.34 1bzgA18 HIS 32 HB3 -0.02 0.00 0.00 -0.04 3.20 3.14 1bzgA18 HIS 32 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.92 1bzgA18 HIS 32 HE1 -0.04 -0.00 0.02 -0.04 7.75 7.68 1bzgA18 THR 33 H 0.06 0.11 0.24 -0.55 8.28 8.15 1bzgA18 THR 33 HA 0.02 0.01 0.44 -0.75 4.39 4.12 1bzgA18 THR 33 HB 0.01 -0.01 0.21 -0.04 4.32 4.49 1bzgA18 THR 33 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1bzgA18 ALA 34 H 0.03 0.31 0.22 -0.55 8.40 8.41 1bzgA18 ALA 34 HA 0.00 0.21 0.66 -0.75 4.34 4.46 1bzgA18 ALA 34 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32