============================================================================= 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 -7.606 3.641 10.994 -99.200 -91.000 HIS 9 0.900 -8.610 -1.350 9.298 -99.200 -91.000 PHE 22 1.000 4.151 -0.349 1.365 -99.200 -91.000 PHE 23 1.000 3.125 -4.009 -7.819 -99.200 -91.000 HIS 25 0.900 9.872 2.065 -0.222 -99.200 -91.000 HIS 26 0.900 8.764 -6.778 -1.123 -99.200 -91.000 HIS 32 0.900 15.229 -4.402 8.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA12 ALA 1 HA -0.01 -0.19 0.17 -0.75 4.34 3.55 1bzgA12 ALA 1 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1bzgA12 VAL 2 H -0.01 0.06 0.08 -0.55 8.24 7.82 1bzgA12 VAL 2 HA -0.01 0.06 0.36 -0.75 4.13 3.78 1bzgA12 VAL 2 HB -0.01 0.02 0.14 -0.04 2.12 2.23 1bzgA12 VAL 2 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.92 1bzgA12 VAL 2 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 1bzgA12 SER 3 H -0.01 -0.08 -0.31 -0.55 8.46 7.52 1bzgA12 SER 3 HA 0.01 0.27 0.87 -0.75 4.49 4.89 1bzgA12 SER 3 HB2 0.01 0.07 -0.04 -0.04 3.95 3.94 1bzgA12 SER 3 HB3 0.01 -0.11 -0.02 -0.04 3.93 3.77 1bzgA12 GLU 4 H 0.02 0.08 0.13 -0.55 8.60 8.29 1bzgA12 GLU 4 HA -0.00 0.23 0.54 -0.75 4.29 4.30 1bzgA12 GLU 4 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 1bzgA12 GLU 4 HB3 -0.00 -0.14 0.20 -0.04 1.99 2.01 1bzgA12 GLU 4 HG2 -0.09 -0.03 -0.08 -0.04 2.34 2.09 1bzgA12 GLU 4 HG3 -0.04 0.07 -0.10 -0.04 2.34 2.23 1bzgA12 HIS 5 H 0.09 0.04 0.08 -0.55 8.41 8.08 1bzgA12 HIS 5 HA 0.07 0.05 0.34 -0.75 4.63 4.34 1bzgA12 HIS 5 HB2 0.03 -0.05 0.12 -0.04 3.26 3.32 1bzgA12 HIS 5 HB3 0.04 -0.00 -0.10 -0.04 3.20 3.10 1bzgA12 HIS 5 HD2 0.05 -0.00 0.03 -0.04 6.97 7.00 1bzgA12 HIS 5 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 1bzgA12 GLN 6 H 0.03 -0.09 -0.68 -0.55 8.47 7.18 1bzgA12 GLN 6 HA -0.20 -0.07 0.28 -0.75 4.36 3.62 1bzgA12 GLN 6 HB2 -0.02 0.05 -0.13 -0.04 2.15 2.00 1bzgA12 GLN 6 HB3 -0.03 0.09 -0.05 -0.04 2.02 1.98 1bzgA12 GLN 6 HG2 -0.16 -0.01 0.04 -0.04 2.40 2.23 1bzgA12 GLN 6 HG3 -0.06 -0.05 0.00 -0.04 2.39 2.24 1bzgA12 GLN 6 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 1bzgA12 GLN 6 HE22 -0.03 0.06 0.05 -0.04 7.69 7.73 1bzgA12 LEU 7 H -0.03 0.04 0.14 -0.55 8.37 7.97 1bzgA12 LEU 7 HA 0.02 -0.03 0.43 -0.75 4.35 4.01 1bzgA12 LEU 7 HB2 0.01 0.05 -0.50 -0.04 1.64 1.15 1bzgA12 LEU 7 HB3 0.02 0.08 0.20 -0.04 1.64 1.90 1bzgA12 LEU 7 HG 0.01 -0.09 0.09 -0.04 1.64 1.60 1bzgA12 LEU 7 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1bzgA12 LEU 7 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1bzgA12 LEU 8 H 0.09 0.96 -0.40 -0.55 8.37 8.48 1bzgA12 LEU 8 HA 0.06 -0.00 0.33 -0.75 4.35 3.98 1bzgA12 LEU 8 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 1bzgA12 LEU 8 HB3 0.21 0.37 0.19 -0.04 1.64 2.37 1bzgA12 LEU 8 HG 0.15 -0.03 -0.33 -0.04 1.64 1.39 1bzgA12 LEU 8 HD13 0.02 -0.02 0.07 -0.04 0.93 0.97 1bzgA12 LEU 8 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1bzgA12 HIS 9 H 0.39 0.08 -0.52 -0.55 8.41 7.81 1bzgA12 HIS 9 HA 0.05 0.06 0.31 -0.75 4.63 4.29 1bzgA12 HIS 9 HB2 0.03 -0.15 0.06 -0.04 3.26 3.16 1bzgA12 HIS 9 HB3 0.02 -0.00 -0.05 -0.04 3.20 3.13 1bzgA12 HIS 9 HD2 0.00 0.01 -0.05 -0.04 6.97 6.89 1bzgA12 HIS 9 HE1 0.03 -0.03 -0.11 -0.04 7.75 7.60 1bzgA12 ASP 10 H 0.14 -0.05 -0.16 -0.55 8.40 7.78 1bzgA12 ASP 10 HA 0.05 -0.05 0.32 -0.75 4.63 4.20 1bzgA12 ASP 10 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 1bzgA12 ASP 10 HB3 0.05 0.17 -0.36 -0.04 2.70 2.52 1bzgA12 LYS 11 H 0.05 0.03 -0.03 -0.55 8.42 7.91 1bzgA12 LYS 11 HA 0.02 -0.01 0.35 -0.75 4.32 3.93 1bzgA12 LYS 11 HB2 0.03 -0.04 0.16 -0.04 1.87 1.98 1bzgA12 LYS 11 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 1bzgA12 LYS 11 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 1bzgA12 LYS 11 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 1bzgA12 LYS 11 HD2 0.01 0.04 -0.09 -0.04 1.69 1.60 1bzgA12 LYS 11 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1bzgA12 LYS 11 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1bzgA12 LYS 11 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1bzgA12 GLY 12 H 0.01 0.08 0.36 -0.55 8.43 8.34 1bzgA12 GLY 12 HA2 -0.00 -0.07 0.45 -0.51 4.01 3.88 1bzgA12 GLY 12 HA3 0.00 0.14 0.67 -0.51 4.01 4.31 1bzgA12 LYS 13 H 0.01 0.70 0.29 -0.55 8.42 8.87 1bzgA12 LYS 13 HA -0.01 0.07 0.41 -0.75 4.32 4.03 1bzgA12 LYS 13 HB2 0.00 0.15 0.16 -0.04 1.87 2.14 1bzgA12 LYS 13 HB3 -0.00 -0.20 0.25 -0.04 1.79 1.80 1bzgA12 LYS 13 HG2 0.02 0.07 0.12 -0.04 1.46 1.62 1bzgA12 LYS 13 HG3 0.03 0.22 0.02 -0.04 1.46 1.68 1bzgA12 LYS 13 HD2 -0.00 -0.07 0.08 -0.04 1.69 1.65 1bzgA12 LYS 13 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1bzgA12 LYS 13 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1bzgA12 LYS 13 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1bzgA12 SER 14 H -0.02 0.24 0.15 -0.55 8.46 8.28 1bzgA12 SER 14 HA -0.05 0.02 0.52 -0.75 4.49 4.23 1bzgA12 SER 14 HB2 -0.04 0.07 0.25 -0.04 3.95 4.19 1bzgA12 SER 14 HB3 -0.06 -0.01 0.13 -0.04 3.93 3.94 1bzgA12 ILE 15 H -0.03 1.10 0.12 -0.55 8.25 8.90 1bzgA12 ILE 15 HA -0.01 0.21 0.85 -0.75 4.18 4.47 1bzgA12 ILE 15 HB -0.00 0.02 0.02 -0.04 1.89 1.89 1bzgA12 ILE 15 HG12 -0.01 0.20 -0.22 -0.04 1.49 1.43 1bzgA12 ILE 15 HG13 -0.00 0.11 -0.01 -0.04 1.21 1.26 1bzgA12 ILE 15 HG23 -0.01 0.03 -0.00 -0.04 0.93 0.90 1bzgA12 ILE 15 HD13 -0.02 0.03 -0.50 -0.04 0.88 0.35 1bzgA12 GLN 16 H -0.02 0.34 0.25 -0.55 8.47 8.49 1bzgA12 GLN 16 HA -0.01 0.11 0.44 -0.75 4.36 4.15 1bzgA12 GLN 16 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 1bzgA12 GLN 16 HB3 -0.02 0.03 0.12 -0.04 2.02 2.10 1bzgA12 GLN 16 HG2 -0.00 -0.09 0.09 -0.04 2.40 2.36 1bzgA12 GLN 16 HG3 -0.01 0.19 0.20 -0.04 2.39 2.73 1bzgA12 GLN 16 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1bzgA12 GLN 16 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1bzgA12 ASP 17 H -0.06 0.03 -0.23 -0.55 8.40 7.59 1bzgA12 ASP 17 HA -0.18 0.17 0.64 -0.75 4.63 4.52 1bzgA12 ASP 17 HB2 -0.08 0.00 0.09 -0.04 2.71 2.69 1bzgA12 ASP 17 HB3 -0.10 0.07 -0.08 -0.04 2.70 2.55 1bzgA12 LEU 18 H -0.07 0.04 -0.91 -0.55 8.37 6.88 1bzgA12 LEU 18 HA -0.23 0.03 0.33 -0.75 4.35 3.72 1bzgA12 LEU 18 HB2 -0.06 0.22 0.28 -0.04 1.64 2.05 1bzgA12 LEU 18 HB3 -0.00 -0.04 0.22 -0.04 1.64 1.78 1bzgA12 LEU 18 HG 0.01 -0.05 -0.14 -0.04 1.64 1.42 1bzgA12 LEU 18 HD13 -0.12 -0.01 0.07 -0.04 0.93 0.83 1bzgA12 LEU 18 HD23 0.20 -0.00 0.00 -0.04 0.89 1.05 1bzgA12 ARG 19 H -0.05 0.24 -1.06 -0.55 8.46 7.03 1bzgA12 ARG 19 HA 0.25 0.04 0.41 -0.75 4.34 4.29 1bzgA12 ARG 19 HB2 0.08 -0.02 0.07 -0.04 1.90 1.99 1bzgA12 ARG 19 HB3 -0.01 0.25 0.02 -0.04 1.80 2.01 1bzgA12 ARG 19 HG2 0.09 -0.00 -0.38 -0.04 1.67 1.34 1bzgA12 ARG 19 HG3 0.19 -0.06 -0.04 -0.04 1.67 1.73 1bzgA12 ARG 19 HD2 0.10 -0.00 0.03 -0.04 3.22 3.31 1bzgA12 ARG 19 HD3 0.13 -0.04 0.01 -0.04 3.22 3.28 1bzgA12 ARG 20 H -0.22 0.27 -0.10 -0.55 8.46 7.86 1bzgA12 ARG 20 HA -0.57 0.00 0.53 -0.75 4.34 3.54 1bzgA12 ARG 20 HB2 -1.06 -0.03 0.16 -0.04 1.90 0.93 1bzgA12 ARG 20 HB3 -0.67 0.04 0.21 -0.04 1.80 1.35 1bzgA12 ARG 20 HG2 -0.26 -0.09 0.05 -0.04 1.67 1.33 1bzgA12 ARG 20 HG3 -0.24 0.21 -0.20 -0.04 1.67 1.40 1bzgA12 ARG 20 HD2 -0.15 0.00 -0.16 -0.04 3.22 2.87 1bzgA12 ARG 20 HD3 -0.26 -0.04 0.04 -0.04 3.22 2.93 1bzgA12 ARG 21 H -0.26 0.28 -0.97 -0.55 8.46 6.95 1bzgA12 ARG 21 HA -0.16 0.07 0.56 -0.75 4.34 4.06 1bzgA12 ARG 21 HB2 -0.41 -0.05 0.15 -0.04 1.90 1.55 1bzgA12 ARG 21 HB3 -0.88 0.04 0.04 -0.04 1.80 0.96 1bzgA12 ARG 21 HG2 -0.23 -0.01 0.02 -0.04 1.67 1.41 1bzgA12 ARG 21 HG3 -0.17 -0.00 0.08 -0.04 1.67 1.54 1bzgA12 ARG 21 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.02 1bzgA12 ARG 21 HD3 -0.17 -0.00 -0.13 -0.04 3.22 2.87 1bzgA12 PHE 22 H -0.29 0.34 -0.13 -0.55 8.34 7.70 1bzgA12 PHE 22 HA 0.21 0.08 0.58 -0.75 4.62 4.74 1bzgA12 PHE 22 HB2 0.06 0.13 0.16 -0.04 3.15 3.45 1bzgA12 PHE 22 HB3 0.07 -0.05 0.05 -0.04 3.06 3.08 1bzgA12 PHE 22 HD2 0.05 -0.03 -0.03 -0.04 7.28 7.24 1bzgA12 PHE 22 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 1bzgA12 PHE 22 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1bzgA12 PHE 23 H 0.29 0.39 -0.12 -0.55 8.34 8.35 1bzgA12 PHE 23 HA 0.09 0.01 0.31 -0.75 4.62 4.28 1bzgA12 PHE 23 HB2 0.01 0.26 0.20 -0.04 3.15 3.59 1bzgA12 PHE 23 HB3 0.04 -0.05 0.08 -0.04 3.06 3.09 1bzgA12 PHE 23 HD2 0.03 0.05 -0.04 -0.04 7.28 7.28 1bzgA12 PHE 23 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1bzgA12 PHE 23 HZ 0.01 -0.01 0.00 -0.04 7.32 7.29 1bzgA12 LEU 24 H 0.25 0.21 -0.18 -0.55 8.37 8.10 1bzgA12 LEU 24 HA 0.07 0.02 0.48 -0.75 4.35 4.17 1bzgA12 LEU 24 HB2 0.07 0.05 0.02 -0.04 1.64 1.73 1bzgA12 LEU 24 HB3 0.05 -0.00 0.05 -0.04 1.64 1.69 1bzgA12 LEU 24 HG 0.18 -0.08 0.06 -0.04 1.64 1.76 1bzgA12 LEU 24 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 1bzgA12 LEU 24 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 1bzgA12 HIS 25 H 0.25 0.06 -0.29 -0.55 8.41 7.89 1bzgA12 HIS 25 HA 0.09 -0.03 0.35 -0.75 4.63 4.29 1bzgA12 HIS 25 HB2 0.22 0.07 0.23 -0.04 3.26 3.74 1bzgA12 HIS 25 HB3 0.31 -0.03 0.08 -0.04 3.20 3.53 1bzgA12 HIS 25 HD2 0.06 0.04 0.07 -0.04 6.97 7.09 1bzgA12 HIS 25 HE1 0.09 -0.04 -0.01 -0.04 7.75 7.75 1bzgA12 HIS 26 H 0.36 1.15 -0.20 -0.55 8.41 9.18 1bzgA12 HIS 26 HA 0.02 0.04 0.20 -0.75 4.63 4.14 1bzgA12 HIS 26 HB2 0.13 -0.00 -0.08 -0.04 3.26 3.27 1bzgA12 HIS 26 HB3 0.03 -0.03 0.06 -0.04 3.20 3.21 1bzgA12 HIS 26 HD2 -0.05 0.06 0.01 -0.04 6.97 6.95 1bzgA12 HIS 26 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1bzgA12 LEU 27 H 0.11 0.35 -0.05 -0.55 8.37 8.23 1bzgA12 LEU 27 HA -0.07 -0.05 0.31 -0.75 4.35 3.78 1bzgA12 LEU 27 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 1bzgA12 LEU 27 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1bzgA12 LEU 27 HG -0.02 0.16 0.14 -0.04 1.64 1.88 1bzgA12 LEU 27 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.79 1bzgA12 LEU 27 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80 1bzgA12 ILE 28 H 0.05 0.57 -0.22 -0.55 8.25 8.11 1bzgA12 ILE 28 HA 0.01 -0.11 0.35 -0.75 4.18 3.67 1bzgA12 ILE 28 HB 0.14 0.22 0.12 -0.04 1.89 2.34 1bzgA12 ILE 28 HG12 0.02 -0.09 0.04 -0.04 1.49 1.41 1bzgA12 ILE 28 HG13 0.03 0.04 0.07 -0.04 1.21 1.31 1bzgA12 ILE 28 HG23 0.05 -0.04 0.03 -0.04 0.93 0.93 1bzgA12 ILE 28 HD13 -0.00 -0.04 -0.18 -0.04 0.88 0.62 1bzgA12 ALA 29 H -0.01 0.60 -0.68 -0.55 8.40 7.75 1bzgA12 ALA 29 HA -0.09 -0.14 0.41 -0.75 4.34 3.77 1bzgA12 ALA 29 HB3 -0.05 -0.06 -0.07 -0.04 1.41 1.20 1bzgA12 GLU 30 H -0.19 0.02 0.12 -0.55 8.60 8.01 1bzgA12 GLU 30 HA -0.15 0.11 0.60 -0.75 4.29 4.09 1bzgA12 GLU 30 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1bzgA12 GLU 30 HB3 -0.79 0.02 0.03 -0.04 1.99 1.21 1bzgA12 GLU 30 HG2 -0.19 0.04 0.04 -0.04 2.34 2.19 1bzgA12 GLU 30 HG3 -0.11 -0.05 -0.12 -0.04 2.34 2.03 1bzgA12 ILE 31 H 0.06 0.09 0.08 -0.55 8.25 7.93 1bzgA12 ILE 31 HA -0.18 0.08 0.57 -0.75 4.18 3.89 1bzgA12 ILE 31 HB 0.02 0.02 0.14 -0.04 1.89 2.03 1bzgA12 ILE 31 HG12 -0.14 0.00 0.04 -0.04 1.49 1.35 1bzgA12 ILE 31 HG13 -0.07 0.00 0.06 -0.04 1.21 1.16 1bzgA12 ILE 31 HG23 -0.02 0.01 0.02 -0.04 0.93 0.90 1bzgA12 ILE 31 HD13 0.01 -0.00 0.08 -0.04 0.88 0.93 1bzgA12 HIS 32 H -0.41 0.19 0.18 -0.55 8.41 7.83 1bzgA12 HIS 32 HA -0.02 0.01 0.26 -0.75 4.63 4.12 1bzgA12 HIS 32 HB2 -0.02 -0.04 -0.06 -0.04 3.26 3.10 1bzgA12 HIS 32 HB3 -0.02 0.06 0.09 -0.04 3.20 3.29 1bzgA12 HIS 32 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 1bzgA12 HIS 32 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 1bzgA12 THR 33 H 0.07 0.12 0.05 -0.55 8.28 7.97 1bzgA12 THR 33 HA 0.01 0.20 0.90 -0.75 4.39 4.75 1bzgA12 THR 33 HB 0.01 -0.03 0.23 -0.04 4.32 4.49 1bzgA12 THR 33 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1bzgA12 ALA 34 H -0.10 0.20 -0.17 -0.55 8.40 7.78 1bzgA12 ALA 34 HA -0.04 0.21 0.56 -0.75 4.34 4.32 1bzgA12 ALA 34 HB3 -0.09 0.00 -0.09 -0.04 1.41 1.20