============================================================================= 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 1.061 11.108 -4.886 -99.200 -91.000 HIS 9 0.900 -0.030 9.185 -0.983 -99.200 -91.000 PHE 22 1.000 4.221 0.470 1.106 -99.200 -91.000 PHE 23 1.000 2.841 -4.133 -7.398 -99.200 -91.000 HIS 25 0.900 10.194 1.975 -0.479 -99.200 -91.000 HIS 26 0.900 8.628 -6.189 -0.173 -99.200 -91.000 HIS 32 0.900 17.171 -1.454 2.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA7 ALA 1 HA -0.02 -0.18 0.18 -0.75 4.34 3.57 1bzgA7 ALA 1 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1bzgA7 VAL 2 H -0.01 0.05 0.05 -0.55 8.24 7.78 1bzgA7 VAL 2 HA -0.02 0.04 0.33 -0.75 4.13 3.73 1bzgA7 VAL 2 HB -0.01 0.01 0.12 -0.04 2.12 2.20 1bzgA7 VAL 2 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1bzgA7 VAL 2 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 1bzgA7 SER 3 H -0.01 -0.07 -0.34 -0.55 8.46 7.49 1bzgA7 SER 3 HA -0.02 0.03 0.46 -0.75 4.49 4.21 1bzgA7 SER 3 HB2 -0.01 -0.13 -0.01 -0.04 3.95 3.76 1bzgA7 SER 3 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 1bzgA7 GLU 4 H -0.02 0.01 0.12 -0.55 8.60 8.16 1bzgA7 GLU 4 HA -0.06 0.18 0.36 -0.75 4.29 4.01 1bzgA7 GLU 4 HB2 -0.02 0.06 0.18 -0.04 2.09 2.27 1bzgA7 GLU 4 HB3 -0.01 -0.19 0.26 -0.04 1.99 2.01 1bzgA7 GLU 4 HG2 0.03 -0.10 0.08 -0.04 2.34 2.31 1bzgA7 GLU 4 HG3 -0.11 0.13 -0.11 -0.04 2.34 2.21 1bzgA7 HIS 5 H 0.03 0.03 0.11 -0.55 8.41 8.03 1bzgA7 HIS 5 HA -0.03 0.22 0.62 -0.75 4.63 4.68 1bzgA7 HIS 5 HB2 -0.16 -0.05 0.13 -0.04 3.26 3.15 1bzgA7 HIS 5 HB3 -0.50 -0.05 -0.07 -0.04 3.20 2.55 1bzgA7 HIS 5 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 1bzgA7 HIS 5 HE1 0.17 0.03 -0.01 -0.04 7.75 7.90 1bzgA7 GLN 6 H -0.01 -0.06 -0.18 -0.55 8.47 7.68 1bzgA7 GLN 6 HA -0.02 -0.02 0.28 -0.75 4.36 3.84 1bzgA7 GLN 6 HB2 -0.01 -0.06 -0.02 -0.04 2.15 2.02 1bzgA7 GLN 6 HB3 -0.00 0.06 -0.09 -0.04 2.02 1.94 1bzgA7 GLN 6 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 1bzgA7 GLN 6 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 1bzgA7 GLN 6 HE21 0.00 0.07 0.02 -0.04 6.97 7.02 1bzgA7 GLN 6 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 1bzgA7 LEU 7 H 0.03 0.07 0.11 -0.55 8.37 8.03 1bzgA7 LEU 7 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1bzgA7 LEU 7 HB2 0.00 0.04 -0.65 -0.04 1.64 0.99 1bzgA7 LEU 7 HB3 0.01 0.14 0.09 -0.04 1.64 1.83 1bzgA7 LEU 7 HG 0.00 -0.03 0.05 -0.04 1.64 1.63 1bzgA7 LEU 7 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1bzgA7 LEU 7 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1bzgA7 LEU 8 H 0.09 1.04 -0.34 -0.55 8.37 8.61 1bzgA7 LEU 8 HA 0.03 0.03 0.38 -0.75 4.35 4.04 1bzgA7 LEU 8 HB2 0.06 0.05 0.14 -0.04 1.64 1.86 1bzgA7 LEU 8 HB3 0.36 0.27 0.19 -0.04 1.64 2.42 1bzgA7 LEU 8 HG 0.10 -0.05 -0.27 -0.04 1.64 1.38 1bzgA7 LEU 8 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.86 1bzgA7 LEU 8 HD23 0.15 -0.00 0.01 -0.04 0.89 1.01 1bzgA7 HIS 9 H 0.30 0.05 -0.39 -0.55 8.41 7.81 1bzgA7 HIS 9 HA -0.02 0.23 0.71 -0.75 4.63 4.80 1bzgA7 HIS 9 HB2 0.01 -0.11 -0.07 -0.04 3.26 3.05 1bzgA7 HIS 9 HB3 -0.01 -0.00 -0.04 -0.04 3.20 3.11 1bzgA7 HIS 9 HD2 0.12 -0.11 -0.34 -0.04 6.97 6.59 1bzgA7 HIS 9 HE1 -0.32 0.01 -0.04 -0.04 7.75 7.35 1bzgA7 ASP 10 H 0.12 -0.17 -0.30 -0.55 8.40 7.50 1bzgA7 ASP 10 HA 0.04 -0.03 0.28 -0.75 4.63 4.18 1bzgA7 ASP 10 HB2 0.03 -0.21 0.16 -0.04 2.71 2.65 1bzgA7 ASP 10 HB3 0.03 0.39 0.16 -0.04 2.70 3.25 1bzgA7 LYS 11 H 0.03 0.05 0.17 -0.55 8.42 8.11 1bzgA7 LYS 11 HA 0.02 0.04 0.45 -0.75 4.32 4.08 1bzgA7 LYS 11 HB2 0.02 -0.03 0.21 -0.04 1.87 2.03 1bzgA7 LYS 11 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 1bzgA7 LYS 11 HG2 0.03 0.12 0.08 -0.04 1.46 1.65 1bzgA7 LYS 11 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 1bzgA7 LYS 11 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 1bzgA7 LYS 11 HD3 0.03 0.02 0.01 -0.04 1.68 1.71 1bzgA7 LYS 11 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1bzgA7 LYS 11 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 1bzgA7 GLY 12 H 0.01 0.15 0.17 -0.55 8.43 8.21 1bzgA7 GLY 12 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1bzgA7 GLY 12 HA3 0.01 0.23 0.75 -0.51 4.01 4.48 1bzgA7 LYS 13 H 0.00 0.51 0.03 -0.55 8.42 8.41 1bzgA7 LYS 13 HA -0.01 0.06 0.44 -0.75 4.32 4.06 1bzgA7 LYS 13 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 1bzgA7 LYS 13 HB3 -0.02 -0.03 0.20 -0.04 1.79 1.90 1bzgA7 LYS 13 HG2 0.00 -0.11 -0.01 -0.04 1.46 1.30 1bzgA7 LYS 13 HG3 0.00 0.32 0.12 -0.04 1.46 1.86 1bzgA7 LYS 13 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1bzgA7 LYS 13 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 1bzgA7 LYS 13 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1bzgA7 LYS 13 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1bzgA7 SER 14 H -0.01 0.99 0.22 -0.55 8.46 9.12 1bzgA7 SER 14 HA -0.01 0.01 0.42 -0.75 4.49 4.16 1bzgA7 SER 14 HB2 -0.02 -0.03 0.19 -0.04 3.95 4.05 1bzgA7 SER 14 HB3 -0.01 0.02 0.11 -0.04 3.93 4.02 1bzgA7 ILE 15 H 0.00 0.21 0.02 -0.55 8.25 7.93 1bzgA7 ILE 15 HA 0.00 0.02 0.27 -0.75 4.18 3.71 1bzgA7 ILE 15 HB 0.01 -0.00 0.12 -0.04 1.89 1.98 1bzgA7 ILE 15 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 1bzgA7 ILE 15 HG13 0.02 0.05 0.03 -0.04 1.21 1.27 1bzgA7 ILE 15 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 1bzgA7 ILE 15 HD13 0.06 0.01 -0.02 -0.04 0.88 0.90 1bzgA7 GLN 16 H -0.01 -0.07 -0.92 -0.55 8.47 6.92 1bzgA7 GLN 16 HA 0.00 0.00 0.30 -0.75 4.36 3.91 1bzgA7 GLN 16 HB2 -0.04 0.14 0.05 -0.04 2.15 2.26 1bzgA7 GLN 16 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1bzgA7 GLN 16 HG2 -0.01 -0.20 -0.02 -0.04 2.40 2.13 1bzgA7 GLN 16 HG3 -0.01 0.05 0.03 -0.04 2.39 2.43 1bzgA7 GLN 16 HE21 0.00 -0.08 0.01 -0.04 6.97 6.87 1bzgA7 GLN 16 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1bzgA7 ASP 17 H -0.05 1.46 -0.10 -0.55 8.40 9.16 1bzgA7 ASP 17 HA -0.19 0.01 0.79 -0.75 4.63 4.49 1bzgA7 ASP 17 HB2 -0.07 0.46 0.29 -0.04 2.71 3.35 1bzgA7 ASP 17 HB3 -0.09 0.02 0.05 -0.04 2.70 2.64 1bzgA7 LEU 18 H -0.06 0.15 0.03 -0.55 8.37 7.94 1bzgA7 LEU 18 HA -0.23 0.09 0.37 -0.75 4.35 3.82 1bzgA7 LEU 18 HB2 0.01 -0.14 0.17 -0.04 1.64 1.63 1bzgA7 LEU 18 HB3 0.12 -0.00 -0.01 -0.04 1.64 1.70 1bzgA7 LEU 18 HG 0.02 -0.09 0.02 -0.04 1.64 1.55 1bzgA7 LEU 18 HD13 -0.07 0.01 0.06 -0.04 0.93 0.90 1bzgA7 LEU 18 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 1bzgA7 ARG 19 H -0.04 0.85 -0.79 -0.55 8.46 7.93 1bzgA7 ARG 19 HA 0.28 -0.00 0.38 -0.75 4.34 4.24 1bzgA7 ARG 19 HB2 0.10 -0.10 -0.06 -0.04 1.90 1.80 1bzgA7 ARG 19 HB3 0.00 0.27 0.00 -0.04 1.80 2.04 1bzgA7 ARG 19 HG2 0.11 0.04 -0.28 -0.04 1.67 1.49 1bzgA7 ARG 19 HG3 0.30 -0.08 -0.10 -0.04 1.67 1.75 1bzgA7 ARG 19 HD2 0.14 0.09 0.08 -0.04 3.22 3.50 1bzgA7 ARG 19 HD3 0.35 -0.04 -0.02 -0.04 3.22 3.47 1bzgA7 ARG 20 H -0.26 0.42 0.14 -0.55 8.46 8.20 1bzgA7 ARG 20 HA -0.58 -0.07 0.50 -0.75 4.34 3.44 1bzgA7 ARG 20 HB2 -0.77 -0.06 0.17 -0.04 1.90 1.20 1bzgA7 ARG 20 HB3 -0.75 0.08 0.29 -0.04 1.80 1.38 1bzgA7 ARG 20 HG2 -0.26 0.12 0.25 -0.04 1.67 1.74 1bzgA7 ARG 20 HG3 -0.23 0.02 -0.26 -0.04 1.67 1.16 1bzgA7 ARG 20 HD2 -0.28 -0.03 0.06 -0.04 3.22 2.93 1bzgA7 ARG 20 HD3 -0.16 0.01 0.03 -0.04 3.22 3.06 1bzgA7 ARG 21 H -0.33 0.59 -0.43 -0.55 8.46 7.74 1bzgA7 ARG 21 HA -0.21 -0.01 0.38 -0.75 4.34 3.76 1bzgA7 ARG 21 HB2 -0.52 0.04 0.12 -0.04 1.90 1.50 1bzgA7 ARG 21 HB3 -1.16 0.02 -0.00 -0.04 1.80 0.61 1bzgA7 ARG 21 HG2 -0.38 -0.05 0.02 -0.04 1.67 1.22 1bzgA7 ARG 21 HG3 -0.22 -0.04 0.07 -0.04 1.67 1.44 1bzgA7 ARG 21 HD2 -0.35 -0.09 -0.09 -0.04 3.22 2.65 1bzgA7 ARG 21 HD3 -0.26 0.05 -0.01 -0.04 3.22 2.95 1bzgA7 PHE 22 H -0.32 0.42 -0.52 -0.55 8.34 7.37 1bzgA7 PHE 22 HA 0.17 0.06 0.72 -0.75 4.62 4.81 1bzgA7 PHE 22 HB2 0.03 0.14 0.17 -0.04 3.15 3.45 1bzgA7 PHE 22 HB3 0.02 -0.11 0.06 -0.04 3.06 2.98 1bzgA7 PHE 22 HD2 -0.03 -0.06 -0.03 -0.04 7.28 7.12 1bzgA7 PHE 22 HE2 -0.05 -0.08 -0.06 -0.04 7.38 7.15 1bzgA7 PHE 22 HZ -0.05 -0.06 -0.02 -0.04 7.32 7.16 1bzgA7 PHE 23 H 0.27 0.44 0.18 -0.55 8.34 8.68 1bzgA7 PHE 23 HA 0.09 -0.03 0.32 -0.75 4.62 4.25 1bzgA7 PHE 23 HB2 0.01 0.36 0.38 -0.04 3.15 3.86 1bzgA7 PHE 23 HB3 0.04 -0.05 0.14 -0.04 3.06 3.15 1bzgA7 PHE 23 HD2 0.03 0.02 -0.06 -0.04 7.28 7.23 1bzgA7 PHE 23 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 1bzgA7 PHE 23 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 1bzgA7 LEU 24 H 0.27 0.23 -0.06 -0.55 8.37 8.26 1bzgA7 LEU 24 HA 0.08 0.01 0.43 -0.75 4.35 4.11 1bzgA7 LEU 24 HB2 0.11 0.03 0.10 -0.04 1.64 1.84 1bzgA7 LEU 24 HB3 0.05 0.03 -0.06 -0.04 1.64 1.62 1bzgA7 LEU 24 HG 0.04 0.01 0.03 -0.04 1.64 1.68 1bzgA7 LEU 24 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.97 1bzgA7 LEU 24 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 1bzgA7 HIS 25 H 0.26 0.08 -0.36 -0.55 8.41 7.85 1bzgA7 HIS 25 HA 0.10 -0.03 0.38 -0.75 4.63 4.33 1bzgA7 HIS 25 HB2 0.22 0.11 0.24 -0.04 3.26 3.79 1bzgA7 HIS 25 HB3 0.33 -0.03 0.16 -0.04 3.20 3.62 1bzgA7 HIS 25 HD2 0.09 0.06 0.09 -0.04 6.97 7.17 1bzgA7 HIS 25 HE1 0.11 -0.04 0.00 -0.04 7.75 7.78 1bzgA7 HIS 26 H 0.37 1.17 -0.13 -0.55 8.41 9.27 1bzgA7 HIS 26 HA 0.05 0.07 0.37 -0.75 4.63 4.37 1bzgA7 HIS 26 HB2 0.13 0.04 -0.02 -0.04 3.26 3.38 1bzgA7 HIS 26 HB3 0.03 -0.06 0.10 -0.04 3.20 3.23 1bzgA7 HIS 26 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.84 1bzgA7 HIS 26 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.62 1bzgA7 LEU 27 H 0.11 0.42 0.07 -0.55 8.37 8.43 1bzgA7 LEU 27 HA -0.08 -0.04 0.31 -0.75 4.35 3.79 1bzgA7 LEU 27 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 1bzgA7 LEU 27 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.59 1bzgA7 LEU 27 HG -0.02 0.15 0.14 -0.04 1.64 1.86 1bzgA7 LEU 27 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.73 1bzgA7 LEU 27 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.78 1bzgA7 ILE 28 H 0.05 0.40 -0.86 -0.55 8.25 7.29 1bzgA7 ILE 28 HA -0.03 -0.03 0.55 -0.75 4.18 3.92 1bzgA7 ILE 28 HB 0.04 0.16 0.15 -0.04 1.89 2.19 1bzgA7 ILE 28 HG12 0.01 0.09 0.01 -0.04 1.49 1.56 1bzgA7 ILE 28 HG13 -0.01 -0.13 -0.08 -0.04 1.21 0.95 1bzgA7 ILE 28 HG23 -0.03 -0.05 -0.01 -0.04 0.93 0.80 1bzgA7 ILE 28 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 1bzgA7 ALA 29 H -0.04 0.79 -0.13 -0.55 8.40 8.47 1bzgA7 ALA 29 HA -0.24 -0.08 0.36 -0.75 4.34 3.63 1bzgA7 ALA 29 HB3 -0.45 -0.01 0.06 -0.04 1.41 0.97 1bzgA7 GLU 30 H -0.22 0.15 0.09 -0.55 8.60 8.07 1bzgA7 GLU 30 HA -0.19 0.10 0.44 -0.75 4.29 3.89 1bzgA7 GLU 30 HB2 -0.01 0.01 0.15 -0.04 2.09 2.20 1bzgA7 GLU 30 HB3 -0.21 0.03 0.11 -0.04 1.99 1.88 1bzgA7 GLU 30 HG2 -0.08 0.03 0.08 -0.04 2.34 2.33 1bzgA7 GLU 30 HG3 -0.06 -0.10 0.01 -0.04 2.34 2.15 1bzgA7 ILE 31 H 0.02 1.04 -0.09 -0.55 8.25 8.67 1bzgA7 ILE 31 HA 0.06 0.04 0.17 -0.75 4.18 3.69 1bzgA7 ILE 31 HB -0.04 0.10 -0.08 -0.04 1.89 1.83 1bzgA7 ILE 31 HG12 -0.34 -0.03 -0.03 -0.04 1.49 1.05 1bzgA7 ILE 31 HG13 -0.19 0.14 0.01 -0.04 1.21 1.13 1bzgA7 ILE 31 HG23 -0.10 -0.03 0.08 -0.04 0.93 0.84 1bzgA7 ILE 31 HD13 -0.00 -0.06 -0.24 -0.04 0.88 0.54 1bzgA7 HIS 32 H 0.10 -0.01 -0.83 -0.55 8.41 7.13 1bzgA7 HIS 32 HA -0.01 0.04 0.28 -0.75 4.63 4.18 1bzgA7 HIS 32 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 1bzgA7 HIS 32 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 1bzgA7 HIS 32 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1bzgA7 HIS 32 HE1 0.05 0.00 -0.08 -0.04 7.75 7.69 1bzgA7 THR 33 H 0.04 0.23 0.39 -0.55 8.28 8.39 1bzgA7 THR 33 HA -0.01 -0.04 0.38 -0.75 4.39 3.96 1bzgA7 THR 33 HB -0.04 -0.01 0.10 -0.04 4.32 4.33 1bzgA7 THR 33 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.13 1bzgA7 ALA 34 H 0.02 0.07 -0.18 -0.55 8.40 7.76 1bzgA7 ALA 34 HA 0.01 0.25 0.42 -0.75 4.34 4.27 1bzgA7 ALA 34 HB3 0.12 0.00 -0.05 -0.04 1.41 1.44