============================================================================= 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 -12.815 12.187 -0.016 -99.200 -91.000 HIS 9 0.900 -5.338 8.961 -1.285 -99.200 -91.000 PHE 22 1.000 3.876 0.860 1.136 -99.200 -91.000 PHE 23 1.000 2.727 -4.321 -6.800 -99.200 -91.000 HIS 25 0.900 9.760 1.922 -0.377 -99.200 -91.000 HIS 26 0.900 7.637 -4.018 -0.894 -99.200 -91.000 HIS 32 0.900 12.034 -10.152 0.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA24 ALA 1 HA 0.01 0.06 0.18 -0.75 4.34 3.84 1bzgA24 ALA 1 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1bzgA24 VAL 2 H 0.02 0.16 0.09 -0.55 8.24 7.96 1bzgA24 VAL 2 HA 0.01 0.01 0.34 -0.75 4.13 3.74 1bzgA24 VAL 2 HB 0.01 0.00 0.14 -0.04 2.12 2.24 1bzgA24 VAL 2 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 1bzgA24 VAL 2 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1bzgA24 SER 3 H 0.02 0.07 -0.43 -0.55 8.46 7.58 1bzgA24 SER 3 HA 0.02 0.21 0.91 -0.75 4.49 4.87 1bzgA24 SER 3 HB2 0.01 0.06 -0.06 -0.04 3.95 3.92 1bzgA24 SER 3 HB3 0.03 -0.03 -0.03 -0.04 3.93 3.85 1bzgA24 GLU 4 H 0.03 0.08 0.13 -0.55 8.60 8.30 1bzgA24 GLU 4 HA 0.00 0.24 0.62 -0.75 4.29 4.40 1bzgA24 GLU 4 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1bzgA24 GLU 4 HB3 -0.01 -0.18 0.22 -0.04 1.99 1.99 1bzgA24 GLU 4 HG2 -0.06 -0.01 0.00 -0.04 2.34 2.23 1bzgA24 GLU 4 HG3 -0.06 0.04 -0.09 -0.04 2.34 2.19 1bzgA24 HIS 5 H 0.09 0.08 0.12 -0.55 8.41 8.16 1bzgA24 HIS 5 HA 0.03 0.07 0.35 -0.75 4.63 4.32 1bzgA24 HIS 5 HB2 -0.00 -0.05 0.12 -0.04 3.26 3.29 1bzgA24 HIS 5 HB3 0.02 -0.01 -0.08 -0.04 3.20 3.09 1bzgA24 HIS 5 HD2 0.00 -0.01 0.05 -0.04 6.97 6.96 1bzgA24 HIS 5 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 1bzgA24 GLN 6 H 0.10 -0.13 -1.03 -0.55 8.47 6.85 1bzgA24 GLN 6 HA 0.18 -0.08 0.22 -0.75 4.36 3.93 1bzgA24 GLN 6 HB2 0.06 0.06 -0.21 -0.04 2.15 2.01 1bzgA24 GLN 6 HB3 0.07 0.11 -0.06 -0.04 2.02 2.10 1bzgA24 GLN 6 HG2 0.06 -0.04 -0.01 -0.04 2.40 2.36 1bzgA24 GLN 6 HG3 0.04 -0.01 -0.02 -0.04 2.39 2.36 1bzgA24 GLN 6 HE21 0.05 0.03 0.02 -0.04 6.97 7.03 1bzgA24 GLN 6 HE22 0.07 0.01 0.03 -0.04 7.69 7.76 1bzgA24 LEU 7 H 0.11 0.02 0.09 -0.55 8.37 8.05 1bzgA24 LEU 7 HA 0.02 -0.12 0.44 -0.75 4.35 3.94 1bzgA24 LEU 7 HB2 0.03 0.03 -0.44 -0.04 1.64 1.22 1bzgA24 LEU 7 HB3 0.02 0.08 0.28 -0.04 1.64 1.98 1bzgA24 LEU 7 HG 0.02 -0.12 0.10 -0.04 1.64 1.60 1bzgA24 LEU 7 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1bzgA24 LEU 7 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1bzgA24 LEU 8 H 0.05 0.85 0.21 -0.55 8.37 8.93 1bzgA24 LEU 8 HA 0.02 0.08 0.32 -0.75 4.35 4.02 1bzgA24 LEU 8 HB2 0.00 -0.07 0.11 -0.04 1.64 1.65 1bzgA24 LEU 8 HB3 0.06 0.20 0.20 -0.04 1.64 2.06 1bzgA24 LEU 8 HG 0.17 0.02 -0.43 -0.04 1.64 1.36 1bzgA24 LEU 8 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1bzgA24 LEU 8 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.81 1bzgA24 HIS 9 H 0.20 0.93 -0.29 -0.55 8.41 8.70 1bzgA24 HIS 9 HA 0.06 -0.00 0.19 -0.75 4.63 4.12 1bzgA24 HIS 9 HB2 0.05 -0.01 -0.18 -0.04 3.26 3.08 1bzgA24 HIS 9 HB3 0.04 -0.19 -0.11 -0.04 3.20 2.90 1bzgA24 HIS 9 HD2 -0.01 0.03 -0.16 -0.04 6.97 6.79 1bzgA24 HIS 9 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 1bzgA24 ASP 10 H -0.30 -0.10 -0.20 -0.55 8.40 7.26 1bzgA24 ASP 10 HA -0.48 0.11 0.56 -0.75 4.63 4.07 1bzgA24 ASP 10 HB2 -0.60 0.02 0.05 -0.04 2.71 2.14 1bzgA24 ASP 10 HB3 -0.18 -0.12 0.17 -0.04 2.70 2.53 1bzgA24 LYS 11 H -0.07 -0.09 0.07 -0.55 8.42 7.77 1bzgA24 LYS 11 HA -0.04 -0.12 0.33 -0.75 4.32 3.74 1bzgA24 LYS 11 HB2 -0.01 -0.16 0.27 -0.04 1.87 1.94 1bzgA24 LYS 11 HB3 -0.01 0.03 0.11 -0.04 1.79 1.89 1bzgA24 LYS 11 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1bzgA24 LYS 11 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1bzgA24 LYS 11 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1bzgA24 LYS 11 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1bzgA24 LYS 11 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1bzgA24 LYS 11 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1bzgA24 GLY 12 H -0.05 0.03 0.27 -0.55 8.43 8.13 1bzgA24 GLY 12 HA2 -0.02 -0.12 0.36 -0.51 4.01 3.72 1bzgA24 GLY 12 HA3 -0.02 0.28 0.68 -0.51 4.01 4.45 1bzgA24 LYS 13 H -0.08 0.95 0.14 -0.55 8.42 8.88 1bzgA24 LYS 13 HA -0.03 0.05 0.54 -0.75 4.32 4.12 1bzgA24 LYS 13 HB2 -0.11 -0.08 0.29 -0.04 1.87 1.92 1bzgA24 LYS 13 HB3 -0.06 -0.08 0.21 -0.04 1.79 1.82 1bzgA24 LYS 13 HG2 -0.06 0.24 0.20 -0.04 1.46 1.79 1bzgA24 LYS 13 HG3 -0.11 -0.05 0.18 -0.04 1.46 1.43 1bzgA24 LYS 13 HD2 -0.01 -0.10 0.05 -0.04 1.69 1.59 1bzgA24 LYS 13 HD3 -0.02 -0.07 0.05 -0.04 1.68 1.61 1bzgA24 LYS 13 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 1bzgA24 LYS 13 HE3 0.04 0.02 0.04 -0.04 2.99 3.06 1bzgA24 SER 14 H -0.03 1.04 0.29 -0.55 8.46 9.21 1bzgA24 SER 14 HA -0.03 0.01 0.42 -0.75 4.49 4.14 1bzgA24 SER 14 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.93 1bzgA24 SER 14 HB3 -0.03 -0.04 0.16 -0.04 3.93 3.98 1bzgA24 ILE 15 H -0.03 0.22 0.02 -0.55 8.25 7.92 1bzgA24 ILE 15 HA -0.04 0.01 0.27 -0.75 4.18 3.67 1bzgA24 ILE 15 HB -0.02 -0.00 0.14 -0.04 1.89 1.97 1bzgA24 ILE 15 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 1bzgA24 ILE 15 HG13 -0.00 0.06 0.02 -0.04 1.21 1.25 1bzgA24 ILE 15 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 1bzgA24 ILE 15 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 1bzgA24 GLN 16 H -0.04 -0.04 -0.85 -0.55 8.47 6.99 1bzgA24 GLN 16 HA -0.08 0.01 0.30 -0.75 4.36 3.84 1bzgA24 GLN 16 HB2 -0.03 0.00 0.07 -0.04 2.15 2.16 1bzgA24 GLN 16 HB3 -0.04 -0.11 0.02 -0.04 2.02 1.86 1bzgA24 GLN 16 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.30 1bzgA24 GLN 16 HG3 -0.06 0.14 -0.30 -0.04 2.39 2.14 1bzgA24 GLN 16 HE21 0.07 -0.00 -0.01 -0.04 6.97 6.99 1bzgA24 GLN 16 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1bzgA24 ASP 17 H -0.09 1.55 -0.04 -0.55 8.40 9.27 1bzgA24 ASP 17 HA -0.16 0.02 0.81 -0.75 4.63 4.54 1bzgA24 ASP 17 HB2 -0.07 -0.04 0.14 -0.04 2.71 2.70 1bzgA24 ASP 17 HB3 -0.10 0.32 0.26 -0.04 2.70 3.13 1bzgA24 LEU 18 H -0.13 0.22 0.03 -0.55 8.37 7.95 1bzgA24 LEU 18 HA -0.29 -0.01 0.34 -0.75 4.35 3.64 1bzgA24 LEU 18 HB2 -0.09 -0.04 0.03 -0.04 1.64 1.50 1bzgA24 LEU 18 HB3 -0.05 -0.03 0.13 -0.04 1.64 1.65 1bzgA24 LEU 18 HG 0.22 0.05 -0.22 -0.04 1.64 1.65 1bzgA24 LEU 18 HD13 -0.26 -0.01 0.06 -0.04 0.93 0.69 1bzgA24 LEU 18 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.90 1bzgA24 ARG 19 H -0.17 0.81 -0.78 -0.55 8.46 7.77 1bzgA24 ARG 19 HA 0.17 0.03 0.39 -0.75 4.34 4.17 1bzgA24 ARG 19 HB2 -0.05 -0.09 -0.08 -0.04 1.90 1.64 1bzgA24 ARG 19 HB3 -0.20 0.23 -0.02 -0.04 1.80 1.76 1bzgA24 ARG 19 HG2 -0.86 0.02 -0.35 -0.04 1.67 0.45 1bzgA24 ARG 19 HG3 -0.15 -0.05 -0.11 -0.04 1.67 1.32 1bzgA24 ARG 19 HD2 -0.29 0.06 0.06 -0.04 3.22 3.00 1bzgA24 ARG 19 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.04 1bzgA24 ARG 20 H -0.43 0.39 0.11 -0.55 8.46 7.98 1bzgA24 ARG 20 HA -1.02 -0.04 0.51 -0.75 4.34 3.03 1bzgA24 ARG 20 HB2 0.25 -0.06 0.15 -0.04 1.90 2.21 1bzgA24 ARG 20 HB3 -0.40 0.08 0.28 -0.04 1.80 1.72 1bzgA24 ARG 20 HG2 -0.16 -0.02 0.32 -0.04 1.67 1.77 1bzgA24 ARG 20 HG3 -0.13 0.04 -0.06 -0.04 1.67 1.48 1bzgA24 ARG 20 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1bzgA24 ARG 20 HD3 0.10 -0.03 0.01 -0.04 3.22 3.26 1bzgA24 ARG 21 H -0.37 0.59 -0.33 -0.55 8.46 7.79 1bzgA24 ARG 21 HA -0.14 -0.01 0.35 -0.75 4.34 3.79 1bzgA24 ARG 21 HB2 -0.55 0.06 0.11 -0.04 1.90 1.47 1bzgA24 ARG 21 HB3 -0.79 0.02 -0.02 -0.04 1.80 0.96 1bzgA24 ARG 21 HG2 -0.16 -0.03 0.03 -0.04 1.67 1.47 1bzgA24 ARG 21 HG3 -0.12 -0.01 0.07 -0.04 1.67 1.57 1bzgA24 ARG 21 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.05 1bzgA24 ARG 21 HD3 -0.15 0.01 -0.05 -0.04 3.22 2.99 1bzgA24 PHE 22 H -0.43 0.32 -0.73 -0.55 8.34 6.95 1bzgA24 PHE 22 HA -0.03 0.06 0.71 -0.75 4.62 4.60 1bzgA24 PHE 22 HB2 0.26 0.14 0.15 -0.04 3.15 3.66 1bzgA24 PHE 22 HB3 0.05 -0.07 0.05 -0.04 3.06 3.05 1bzgA24 PHE 22 HD2 -0.07 -0.03 -0.07 -0.04 7.28 7.07 1bzgA24 PHE 22 HE2 -0.06 -0.08 -0.08 -0.04 7.38 7.12 1bzgA24 PHE 22 HZ -0.04 -0.08 -0.02 -0.04 7.32 7.14 1bzgA24 PHE 23 H 0.03 0.37 0.20 -0.55 8.34 8.38 1bzgA24 PHE 23 HA 0.24 -0.01 0.31 -0.75 4.62 4.40 1bzgA24 PHE 23 HB2 0.02 0.37 0.35 -0.04 3.15 3.85 1bzgA24 PHE 23 HB3 0.04 -0.05 0.13 -0.04 3.06 3.14 1bzgA24 PHE 23 HD2 0.08 0.01 0.07 -0.04 7.28 7.40 1bzgA24 PHE 23 HE2 0.03 -0.01 0.02 -0.04 7.38 7.39 1bzgA24 PHE 23 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 1bzgA24 LEU 24 H 0.22 0.21 -0.04 -0.55 8.37 8.22 1bzgA24 LEU 24 HA 0.06 -0.04 0.38 -0.75 4.35 3.99 1bzgA24 LEU 24 HB2 0.03 0.06 0.00 -0.04 1.64 1.70 1bzgA24 LEU 24 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 1bzgA24 LEU 24 HG 0.06 -0.07 0.09 -0.04 1.64 1.68 1bzgA24 LEU 24 HD13 0.07 0.03 0.02 -0.04 0.93 1.00 1bzgA24 LEU 24 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1bzgA24 HIS 25 H 0.07 0.06 -0.52 -0.55 8.41 7.48 1bzgA24 HIS 25 HA -0.04 -0.10 0.32 -0.75 4.63 4.05 1bzgA24 HIS 25 HB2 -0.02 -0.04 0.28 -0.04 3.26 3.44 1bzgA24 HIS 25 HB3 -0.42 -0.00 0.06 -0.04 3.20 2.80 1bzgA24 HIS 25 HD2 -0.01 0.06 0.00 -0.04 6.97 6.97 1bzgA24 HIS 25 HE1 0.07 -0.05 0.02 -0.04 7.75 7.74 1bzgA24 HIS 26 H -0.59 0.57 -0.28 -0.55 8.41 7.57 1bzgA24 HIS 26 HA 0.17 0.15 0.48 -0.75 4.63 4.67 1bzgA24 HIS 26 HB2 0.18 -0.06 0.05 -0.04 3.26 3.40 1bzgA24 HIS 26 HB3 0.21 -0.11 0.00 -0.04 3.20 3.26 1bzgA24 HIS 26 HD2 0.27 -0.08 -0.09 -0.04 6.97 7.02 1bzgA24 HIS 26 HE1 -0.03 -0.06 -0.05 -0.04 7.75 7.57 1bzgA24 LEU 27 H 0.20 0.34 0.01 -0.55 8.37 8.37 1bzgA24 LEU 27 HA 0.12 -0.07 0.25 -0.75 4.35 3.89 1bzgA24 LEU 27 HB2 0.04 0.08 0.22 -0.04 1.64 1.94 1bzgA24 LEU 27 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 1bzgA24 LEU 27 HG 0.12 0.26 -0.18 -0.04 1.64 1.80 1bzgA24 LEU 27 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1bzgA24 LEU 27 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1bzgA24 ILE 28 H 0.03 0.10 -0.07 -0.55 8.25 7.76 1bzgA24 ILE 28 HA 0.02 -0.04 0.38 -0.75 4.18 3.78 1bzgA24 ILE 28 HB -0.02 0.02 0.14 -0.04 1.89 1.99 1bzgA24 ILE 28 HG12 -0.00 -0.04 0.07 -0.04 1.49 1.48 1bzgA24 ILE 28 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.17 1bzgA24 ILE 28 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1bzgA24 ILE 28 HD13 0.00 -0.00 0.02 -0.04 0.88 0.85 1bzgA24 ALA 29 H -0.00 0.03 -0.03 -0.55 8.40 7.85 1bzgA24 ALA 29 HA 0.01 -0.07 0.46 -0.75 4.34 3.98 1bzgA24 ALA 29 HB3 0.01 -0.01 0.18 -0.04 1.41 1.55 1bzgA24 GLU 30 H -0.00 0.13 0.43 -0.55 8.60 8.61 1bzgA24 GLU 30 HA 0.11 0.15 0.73 -0.75 4.29 4.53 1bzgA24 GLU 30 HB2 -0.24 -0.18 -0.01 -0.04 2.09 1.62 1bzgA24 GLU 30 HB3 0.12 0.26 0.07 -0.04 1.99 2.39 1bzgA24 GLU 30 HG2 -0.01 0.18 0.26 -0.04 2.34 2.73 1bzgA24 GLU 30 HG3 -0.12 -0.14 0.02 -0.04 2.34 2.06 1bzgA24 ILE 31 H -0.33 0.19 0.04 -0.55 8.25 7.59 1bzgA24 ILE 31 HA -0.22 0.10 0.79 -0.75 4.18 4.10 1bzgA24 ILE 31 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 1bzgA24 ILE 31 HG12 0.09 0.06 0.01 -0.04 1.49 1.60 1bzgA24 ILE 31 HG13 0.14 -0.02 0.21 -0.04 1.21 1.51 1bzgA24 ILE 31 HG23 -0.00 0.04 -0.32 -0.04 0.93 0.61 1bzgA24 ILE 31 HD13 0.05 -0.02 0.06 -0.04 0.88 0.93 1bzgA24 HIS 32 H -0.34 0.15 -0.02 -0.55 8.41 7.66 1bzgA24 HIS 32 HA 0.00 0.03 0.31 -0.75 4.63 4.21 1bzgA24 HIS 32 HB2 0.00 -0.05 0.21 -0.04 3.26 3.38 1bzgA24 HIS 32 HB3 -0.01 0.16 0.36 -0.04 3.20 3.66 1bzgA24 HIS 32 HD2 0.01 0.00 -0.09 -0.04 6.97 6.85 1bzgA24 HIS 32 HE1 0.07 0.13 -0.05 -0.04 7.75 7.86 1bzgA24 THR 33 H -0.02 0.21 0.17 -0.55 8.28 8.09 1bzgA24 THR 33 HA 0.05 0.11 0.69 -0.75 4.39 4.49 1bzgA24 THR 33 HB -0.01 -0.00 -0.03 -0.04 4.32 4.24 1bzgA24 THR 33 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 1bzgA24 ALA 34 H 0.02 0.14 0.05 -0.55 8.40 8.06 1bzgA24 ALA 34 HA 0.00 0.26 0.75 -0.75 4.34 4.60 1bzgA24 ALA 34 HB3 0.01 0.02 0.02 -0.04 1.41 1.42