============================================================================= 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 -12.934 -8.491 11.569 -99.200 -91.000 HIS 9 0.900 -8.982 -6.704 6.086 -99.200 -91.000 PHE 22 1.000 4.046 -0.126 1.158 -99.200 -91.000 PHE 23 1.000 2.968 -4.282 -7.493 -99.200 -91.000 HIS 25 0.900 9.748 3.229 -1.658 -99.200 -91.000 HIS 26 0.900 7.876 -5.942 -0.785 -99.200 -91.000 HIS 32 0.900 16.717 -2.064 7.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA6 ALA 1 HA -0.00 -0.06 0.23 -0.75 4.34 3.75 1bzgA6 ALA 1 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 1bzgA6 VAL 2 H -0.01 0.13 0.09 -0.55 8.24 7.90 1bzgA6 VAL 2 HA -0.01 0.03 0.31 -0.75 4.13 3.71 1bzgA6 VAL 2 HB -0.00 -0.08 -0.34 -0.04 2.12 1.66 1bzgA6 VAL 2 HG13 0.00 0.06 -0.03 -0.04 0.97 0.96 1bzgA6 VAL 2 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1bzgA6 SER 3 H 0.01 -0.06 -0.88 -0.55 8.46 6.98 1bzgA6 SER 3 HA 0.02 0.10 0.28 -0.75 4.49 4.14 1bzgA6 SER 3 HB2 0.02 0.14 0.04 -0.04 3.95 4.12 1bzgA6 SER 3 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.84 1bzgA6 GLU 4 H 0.04 0.12 0.14 -0.55 8.60 8.35 1bzgA6 GLU 4 HA 0.01 0.22 0.49 -0.75 4.29 4.25 1bzgA6 GLU 4 HB2 0.01 0.09 0.14 -0.04 2.09 2.29 1bzgA6 GLU 4 HB3 0.03 -0.11 0.21 -0.04 1.99 2.08 1bzgA6 GLU 4 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 1bzgA6 GLU 4 HG3 -0.04 -0.05 -0.24 -0.04 2.34 1.97 1bzgA6 HIS 5 H 0.13 0.15 0.06 -0.55 8.41 8.20 1bzgA6 HIS 5 HA 0.04 0.04 0.34 -0.75 4.63 4.30 1bzgA6 HIS 5 HB2 0.03 0.00 0.12 -0.04 3.26 3.38 1bzgA6 HIS 5 HB3 0.06 0.07 -0.10 -0.04 3.20 3.19 1bzgA6 HIS 5 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 1bzgA6 HIS 5 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 1bzgA6 GLN 6 H 0.09 0.02 -1.30 -0.55 8.47 6.74 1bzgA6 GLN 6 HA 0.01 0.14 0.27 -0.75 4.36 4.02 1bzgA6 GLN 6 HB2 0.02 -0.05 -0.20 -0.04 2.15 1.88 1bzgA6 GLN 6 HB3 -0.03 0.02 0.01 -0.04 2.02 1.98 1bzgA6 GLN 6 HG2 -0.14 0.05 0.01 -0.04 2.40 2.27 1bzgA6 GLN 6 HG3 0.01 -0.03 -0.11 -0.04 2.39 2.22 1bzgA6 GLN 6 HE21 -0.01 -0.11 -0.06 -0.04 6.97 6.76 1bzgA6 GLN 6 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 1bzgA6 LEU 7 H 0.04 0.29 -0.81 -0.55 8.37 7.34 1bzgA6 LEU 7 HA -0.01 0.16 0.69 -0.75 4.35 4.43 1bzgA6 LEU 7 HB2 -0.01 0.09 0.19 -0.04 1.64 1.86 1bzgA6 LEU 7 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 1bzgA6 LEU 7 HG -0.00 0.10 -0.09 -0.04 1.64 1.61 1bzgA6 LEU 7 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 1bzgA6 LEU 7 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1bzgA6 LEU 8 H 0.00 0.14 0.06 -0.55 8.37 8.02 1bzgA6 LEU 8 HA 0.02 0.10 0.43 -0.75 4.35 4.14 1bzgA6 LEU 8 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 1bzgA6 LEU 8 HB3 -0.00 -0.02 0.16 -0.04 1.64 1.73 1bzgA6 LEU 8 HG 0.07 0.02 -0.31 -0.04 1.64 1.39 1bzgA6 LEU 8 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 1bzgA6 LEU 8 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1bzgA6 HIS 9 H 0.17 0.24 -0.19 -0.55 8.41 8.09 1bzgA6 HIS 9 HA 0.04 0.12 0.49 -0.75 4.63 4.53 1bzgA6 HIS 9 HB2 0.12 -0.03 0.05 -0.04 3.26 3.35 1bzgA6 HIS 9 HB3 0.15 0.29 0.14 -0.04 3.20 3.74 1bzgA6 HIS 9 HD2 0.02 -0.01 -0.04 -0.04 6.97 6.90 1bzgA6 HIS 9 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1bzgA6 ASP 10 H 0.02 0.45 -1.20 -0.55 8.40 7.11 1bzgA6 ASP 10 HA -0.09 0.38 0.25 -0.75 4.63 4.43 1bzgA6 ASP 10 HB2 -0.02 0.25 0.12 -0.04 2.71 3.03 1bzgA6 ASP 10 HB3 -0.02 -0.15 0.11 -0.04 2.70 2.60 1bzgA6 LYS 11 H -0.30 0.13 0.30 -0.55 8.42 8.00 1bzgA6 LYS 11 HA -0.24 -0.08 0.40 -0.75 4.32 3.65 1bzgA6 LYS 11 HB2 -0.32 0.04 0.20 -0.04 1.87 1.75 1bzgA6 LYS 11 HB3 -0.12 -0.02 0.24 -0.04 1.79 1.85 1bzgA6 LYS 11 HG2 -0.04 0.00 0.03 -0.04 1.46 1.41 1bzgA6 LYS 11 HG3 -0.05 -0.01 -0.13 -0.04 1.46 1.24 1bzgA6 LYS 11 HD2 -0.00 -0.11 0.02 -0.04 1.69 1.56 1bzgA6 LYS 11 HD3 -0.03 0.05 0.04 -0.04 1.68 1.69 1bzgA6 LYS 11 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 1bzgA6 LYS 11 HE3 0.06 -0.05 -0.06 -0.04 2.99 2.90 1bzgA6 GLY 12 H -0.05 -0.04 0.38 -0.55 8.43 8.18 1bzgA6 GLY 12 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.82 1bzgA6 GLY 12 HA3 -0.04 0.17 0.60 -0.51 4.01 4.23 1bzgA6 LYS 13 H -0.02 0.30 0.26 -0.55 8.42 8.40 1bzgA6 LYS 13 HA -0.02 0.17 0.47 -0.75 4.32 4.19 1bzgA6 LYS 13 HB2 0.01 -0.05 0.11 -0.04 1.87 1.89 1bzgA6 LYS 13 HB3 -0.01 0.04 0.20 -0.04 1.79 1.98 1bzgA6 LYS 13 HG2 0.01 0.05 0.08 -0.04 1.46 1.55 1bzgA6 LYS 13 HG3 -0.02 0.09 0.16 -0.04 1.46 1.65 1bzgA6 LYS 13 HD2 0.00 -0.09 0.03 -0.04 1.69 1.59 1bzgA6 LYS 13 HD3 0.05 -0.10 -0.05 -0.04 1.68 1.54 1bzgA6 LYS 13 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 1bzgA6 LYS 13 HE3 0.07 -0.12 -0.78 -0.04 2.99 2.12 1bzgA6 SER 14 H -0.02 0.24 0.12 -0.55 8.46 8.26 1bzgA6 SER 14 HA -0.05 0.07 0.55 -0.75 4.49 4.30 1bzgA6 SER 14 HB2 -0.04 0.07 0.23 -0.04 3.95 4.17 1bzgA6 SER 14 HB3 -0.07 0.01 0.15 -0.04 3.93 3.98 1bzgA6 ILE 15 H -0.02 0.81 -0.38 -0.55 8.25 8.11 1bzgA6 ILE 15 HA 0.01 0.24 0.83 -0.75 4.18 4.50 1bzgA6 ILE 15 HB 0.05 0.06 -0.02 -0.04 1.89 1.94 1bzgA6 ILE 15 HG12 0.01 0.00 -0.24 -0.04 1.49 1.23 1bzgA6 ILE 15 HG13 0.07 0.11 -0.08 -0.04 1.21 1.27 1bzgA6 ILE 15 HG23 0.08 0.04 -0.03 -0.04 0.93 0.99 1bzgA6 ILE 15 HD13 0.03 0.03 -0.47 -0.04 0.88 0.43 1bzgA6 GLN 16 H -0.02 0.26 0.15 -0.55 8.47 8.32 1bzgA6 GLN 16 HA -0.01 0.13 0.42 -0.75 4.36 4.14 1bzgA6 GLN 16 HB2 -0.04 0.16 0.17 -0.04 2.15 2.40 1bzgA6 GLN 16 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1bzgA6 GLN 16 HG2 -0.02 0.10 0.07 -0.04 2.40 2.51 1bzgA6 GLN 16 HG3 -0.00 0.03 0.04 -0.04 2.39 2.43 1bzgA6 GLN 16 HE21 0.02 0.09 -0.09 -0.04 6.97 6.95 1bzgA6 GLN 16 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.59 1bzgA6 ASP 17 H -0.07 0.03 -0.26 -0.55 8.40 7.55 1bzgA6 ASP 17 HA -0.22 0.17 0.66 -0.75 4.63 4.49 1bzgA6 ASP 17 HB2 -0.09 -0.04 0.09 -0.04 2.71 2.64 1bzgA6 ASP 17 HB3 -0.13 0.07 -0.08 -0.04 2.70 2.52 1bzgA6 LEU 18 H -0.09 -0.03 -0.90 -0.55 8.37 6.80 1bzgA6 LEU 18 HA -0.28 0.03 0.31 -0.75 4.35 3.65 1bzgA6 LEU 18 HB2 -0.06 0.27 0.28 -0.04 1.64 2.09 1bzgA6 LEU 18 HB3 -0.01 -0.03 0.20 -0.04 1.64 1.76 1bzgA6 LEU 18 HG 0.05 -0.01 -0.16 -0.04 1.64 1.48 1bzgA6 LEU 18 HD13 -0.10 -0.00 0.06 -0.04 0.93 0.85 1bzgA6 LEU 18 HD23 0.17 -0.01 0.00 -0.04 0.89 1.02 1bzgA6 ARG 19 H -0.09 0.20 -1.09 -0.55 8.46 6.92 1bzgA6 ARG 19 HA 0.21 0.05 0.37 -0.75 4.34 4.22 1bzgA6 ARG 19 HB2 0.07 -0.02 0.05 -0.04 1.90 1.96 1bzgA6 ARG 19 HB3 -0.04 0.24 0.01 -0.04 1.80 1.98 1bzgA6 ARG 19 HG2 0.07 -0.02 -0.41 -0.04 1.67 1.26 1bzgA6 ARG 19 HG3 0.22 -0.04 -0.07 -0.04 1.67 1.74 1bzgA6 ARG 19 HD2 0.10 0.01 0.05 -0.04 3.22 3.34 1bzgA6 ARG 19 HD3 0.25 -0.04 0.00 -0.04 3.22 3.39 1bzgA6 ARG 20 H -0.31 0.25 -0.07 -0.55 8.46 7.78 1bzgA6 ARG 20 HA -0.54 -0.00 0.51 -0.75 4.34 3.56 1bzgA6 ARG 20 HB2 -0.84 -0.02 0.13 -0.04 1.90 1.13 1bzgA6 ARG 20 HB3 -0.74 0.04 0.23 -0.04 1.80 1.29 1bzgA6 ARG 20 HG2 -0.27 -0.02 0.12 -0.04 1.67 1.45 1bzgA6 ARG 20 HG3 -0.24 0.06 -0.34 -0.04 1.67 1.12 1bzgA6 ARG 20 HD2 -0.14 0.00 -0.07 -0.04 3.22 2.97 1bzgA6 ARG 20 HD3 -0.27 -0.01 0.01 -0.04 3.22 2.91 1bzgA6 ARG 21 H -0.35 0.58 -0.35 -0.55 8.46 7.79 1bzgA6 ARG 21 HA -0.21 -0.01 0.33 -0.75 4.34 3.70 1bzgA6 ARG 21 HB2 -0.55 0.01 0.13 -0.04 1.90 1.45 1bzgA6 ARG 21 HB3 -0.93 0.03 -0.02 -0.04 1.80 0.84 1bzgA6 ARG 21 HG2 -0.26 -0.00 0.04 -0.04 1.67 1.40 1bzgA6 ARG 21 HG3 -0.20 -0.02 0.06 -0.04 1.67 1.46 1bzgA6 ARG 21 HD2 -0.14 -0.01 -0.01 -0.04 3.22 3.01 1bzgA6 ARG 21 HD3 -0.21 -0.03 -0.08 -0.04 3.22 2.86 1bzgA6 PHE 22 H -0.36 0.28 -0.81 -0.55 8.34 6.90 1bzgA6 PHE 22 HA 0.12 0.05 0.68 -0.75 4.62 4.72 1bzgA6 PHE 22 HB2 0.00 0.18 0.14 -0.04 3.15 3.42 1bzgA6 PHE 22 HB3 0.11 -0.07 -0.02 -0.04 3.06 3.04 1bzgA6 PHE 22 HD2 -0.02 -0.03 -0.07 -0.04 7.28 7.11 1bzgA6 PHE 22 HE2 -0.04 -0.06 -0.08 -0.04 7.38 7.16 1bzgA6 PHE 22 HZ -0.02 -0.05 -0.02 -0.04 7.32 7.19 1bzgA6 PHE 23 H 0.27 0.42 0.26 -0.55 8.34 8.73 1bzgA6 PHE 23 HA 0.09 -0.02 0.36 -0.75 4.62 4.29 1bzgA6 PHE 23 HB2 0.02 0.25 0.36 -0.04 3.15 3.74 1bzgA6 PHE 23 HB3 0.05 -0.01 0.03 -0.04 3.06 3.09 1bzgA6 PHE 23 HD2 0.02 0.04 -0.05 -0.04 7.28 7.25 1bzgA6 PHE 23 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1bzgA6 PHE 23 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1bzgA6 LEU 24 H 0.29 0.24 -0.28 -0.55 8.37 8.06 1bzgA6 LEU 24 HA 0.11 0.04 0.60 -0.75 4.35 4.35 1bzgA6 LEU 24 HB2 0.22 0.04 0.08 -0.04 1.64 1.94 1bzgA6 LEU 24 HB3 0.10 -0.01 0.05 -0.04 1.64 1.74 1bzgA6 LEU 24 HG 0.20 -0.07 0.02 -0.04 1.64 1.75 1bzgA6 LEU 24 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 1bzgA6 LEU 24 HD23 0.09 0.00 0.00 -0.04 0.89 0.94 1bzgA6 HIS 25 H 0.41 0.12 -0.02 -0.55 8.41 8.37 1bzgA6 HIS 25 HA 0.11 -0.02 0.39 -0.75 4.63 4.36 1bzgA6 HIS 25 HB2 0.32 0.04 0.26 -0.04 3.26 3.85 1bzgA6 HIS 25 HB3 0.21 -0.04 0.08 -0.04 3.20 3.40 1bzgA6 HIS 25 HD2 0.10 -0.04 0.05 -0.04 6.97 7.04 1bzgA6 HIS 25 HE1 0.07 -0.03 0.01 -0.04 7.75 7.76 1bzgA6 HIS 26 H 0.34 0.60 -0.77 -0.55 8.41 8.04 1bzgA6 HIS 26 HA 0.09 0.25 0.68 -0.75 4.63 4.90 1bzgA6 HIS 26 HB2 0.20 0.02 -0.26 -0.04 3.26 3.19 1bzgA6 HIS 26 HB3 0.05 -0.07 0.08 -0.04 3.20 3.22 1bzgA6 HIS 26 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.87 1bzgA6 HIS 26 HE1 -0.00 -0.10 0.01 -0.04 7.75 7.61 1bzgA6 LEU 27 H 0.13 0.39 0.13 -0.55 8.37 8.47 1bzgA6 LEU 27 HA -0.04 -0.02 0.33 -0.75 4.35 3.86 1bzgA6 LEU 27 HB2 0.00 0.02 0.15 -0.04 1.64 1.77 1bzgA6 LEU 27 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.60 1bzgA6 LEU 27 HG -0.00 0.35 0.28 -0.04 1.64 2.22 1bzgA6 LEU 27 HD13 -0.08 -0.03 0.04 -0.04 0.93 0.83 1bzgA6 LEU 27 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.82 1bzgA6 ILE 28 H 0.01 0.37 -0.33 -0.55 8.25 7.75 1bzgA6 ILE 28 HA -0.04 -0.00 0.44 -0.75 4.18 3.83 1bzgA6 ILE 28 HB -0.06 0.07 -0.03 -0.04 1.89 1.83 1bzgA6 ILE 28 HG12 -0.01 0.13 0.10 -0.04 1.49 1.67 1bzgA6 ILE 28 HG13 -0.04 -0.07 -0.00 -0.04 1.21 1.06 1bzgA6 ILE 28 HG23 -0.06 -0.03 0.06 -0.04 0.93 0.86 1bzgA6 ILE 28 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1bzgA6 ALA 29 H -0.04 0.64 -0.57 -0.55 8.40 7.89 1bzgA6 ALA 29 HA -0.08 -0.07 0.39 -0.75 4.34 3.83 1bzgA6 ALA 29 HB3 -0.03 -0.05 -0.14 -0.04 1.41 1.15 1bzgA6 GLU 30 H -0.09 0.03 0.14 -0.55 8.60 8.14 1bzgA6 GLU 30 HA -0.08 0.14 0.74 -0.75 4.29 4.34 1bzgA6 GLU 30 HB2 -0.26 -0.03 -0.05 -0.04 2.09 1.71 1bzgA6 GLU 30 HB3 -1.13 0.13 -0.05 -0.04 1.99 0.90 1bzgA6 GLU 30 HG2 -0.26 0.18 -0.23 -0.04 2.34 1.99 1bzgA6 GLU 30 HG3 -0.14 -0.15 0.13 -0.04 2.34 2.13 1bzgA6 ILE 31 H 0.03 0.23 0.10 -0.55 8.25 8.07 1bzgA6 ILE 31 HA 0.03 0.06 0.31 -0.75 4.18 3.83 1bzgA6 ILE 31 HB 0.02 -0.03 0.03 -0.04 1.89 1.87 1bzgA6 ILE 31 HG12 0.05 -0.14 -0.32 -0.04 1.49 1.04 1bzgA6 ILE 31 HG13 0.04 0.05 -0.09 -0.04 1.21 1.16 1bzgA6 ILE 31 HG23 0.01 0.03 0.07 -0.04 0.93 1.01 1bzgA6 ILE 31 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 1bzgA6 HIS 32 H 0.10 0.03 -0.43 -0.55 8.41 7.57 1bzgA6 HIS 32 HA -0.02 0.01 0.22 -0.75 4.63 4.09 1bzgA6 HIS 32 HB2 -0.01 -0.08 -0.44 -0.04 3.26 2.69 1bzgA6 HIS 32 HB3 -0.01 0.09 0.20 -0.04 3.20 3.43 1bzgA6 HIS 32 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1bzgA6 HIS 32 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1bzgA6 THR 33 H -0.03 -0.01 -0.17 -0.55 8.28 7.51 1bzgA6 THR 33 HA -0.05 -0.01 0.31 -0.75 4.39 3.89 1bzgA6 THR 33 HB -0.08 -0.04 0.03 -0.04 4.32 4.18 1bzgA6 THR 33 HG23 -0.11 -0.02 -0.24 -0.04 1.22 0.81 1bzgA6 ALA 34 H 0.01 0.22 -0.42 -0.55 8.40 7.67 1bzgA6 ALA 34 HA 0.00 0.12 0.55 -0.75 4.34 4.26 1bzgA6 ALA 34 HB3 0.04 0.03 0.00 -0.04 1.41 1.44