============================================================================= 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 2.341 10.652 6.367 -99.200 -91.000 HIS 9 0.900 -0.496 4.721 4.249 -99.200 -91.000 PHE 22 1.000 4.541 0.065 1.001 -99.200 -91.000 PHE 23 1.000 2.705 -3.904 -7.806 -99.200 -91.000 HIS 25 0.900 10.491 2.201 -0.669 -99.200 -91.000 HIS 26 0.900 7.659 -5.744 0.011 -99.200 -91.000 HIS 32 0.900 7.559 -3.410 7.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA14 ALA 1 HA 0.00 -0.06 0.14 -0.75 4.34 3.67 1bzgA14 ALA 1 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1bzgA14 VAL 2 H 0.00 0.02 0.07 -0.55 8.24 7.79 1bzgA14 VAL 2 HA -0.00 0.03 0.36 -0.75 4.13 3.76 1bzgA14 VAL 2 HB -0.00 0.00 0.11 -0.04 2.12 2.19 1bzgA14 VAL 2 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.87 1bzgA14 VAL 2 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 1bzgA14 SER 3 H 0.00 0.19 0.18 -0.55 8.46 8.28 1bzgA14 SER 3 HA 0.02 0.19 0.79 -0.75 4.49 4.73 1bzgA14 SER 3 HB2 0.03 0.25 -0.09 -0.04 3.95 4.10 1bzgA14 SER 3 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 1bzgA14 GLU 4 H 0.03 0.21 0.12 -0.55 8.60 8.42 1bzgA14 GLU 4 HA 0.00 0.14 0.42 -0.75 4.29 4.10 1bzgA14 GLU 4 HB2 0.00 0.07 0.12 -0.04 2.09 2.24 1bzgA14 GLU 4 HB3 0.01 -0.06 0.18 -0.04 1.99 2.08 1bzgA14 GLU 4 HG2 -0.07 -0.02 -0.21 -0.04 2.34 2.00 1bzgA14 GLU 4 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1bzgA14 HIS 5 H 0.12 0.15 0.02 -0.55 8.41 8.15 1bzgA14 HIS 5 HA 0.04 0.04 0.35 -0.75 4.63 4.30 1bzgA14 HIS 5 HB2 0.04 -0.01 0.11 -0.04 3.26 3.36 1bzgA14 HIS 5 HB3 0.08 0.08 -0.09 -0.04 3.20 3.23 1bzgA14 HIS 5 HD2 0.02 0.01 0.03 -0.04 6.97 6.99 1bzgA14 HIS 5 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 1bzgA14 GLN 6 H 0.08 0.06 -1.19 -0.55 8.47 6.88 1bzgA14 GLN 6 HA -0.03 0.18 0.33 -0.75 4.36 4.08 1bzgA14 GLN 6 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 1bzgA14 GLN 6 HB3 -0.03 0.00 0.17 -0.04 2.02 2.12 1bzgA14 GLN 6 HG2 -0.12 0.07 0.03 -0.04 2.40 2.34 1bzgA14 GLN 6 HG3 0.00 -0.01 -0.03 -0.04 2.39 2.31 1bzgA14 GLN 6 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 1bzgA14 GLN 6 HE22 -0.04 0.05 0.05 -0.04 7.69 7.71 1bzgA14 LEU 7 H 0.03 0.25 -0.80 -0.55 8.37 7.31 1bzgA14 LEU 7 HA -0.02 0.17 0.80 -0.75 4.35 4.56 1bzgA14 LEU 7 HB2 -0.01 0.20 0.22 -0.04 1.64 2.00 1bzgA14 LEU 7 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.59 1bzgA14 LEU 7 HG -0.01 0.04 -0.04 -0.04 1.64 1.59 1bzgA14 LEU 7 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 1bzgA14 LEU 7 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1bzgA14 LEU 8 H -0.00 0.14 0.08 -0.55 8.37 8.04 1bzgA14 LEU 8 HA 0.00 0.09 0.42 -0.75 4.35 4.11 1bzgA14 LEU 8 HB2 -0.02 0.02 0.12 -0.04 1.64 1.71 1bzgA14 LEU 8 HB3 -0.01 -0.04 0.19 -0.04 1.64 1.73 1bzgA14 LEU 8 HG -0.00 -0.00 -0.01 -0.04 1.64 1.59 1bzgA14 LEU 8 HD13 0.12 -0.03 -0.23 -0.04 0.93 0.74 1bzgA14 LEU 8 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1bzgA14 HIS 9 H 0.15 0.22 -0.18 -0.55 8.41 8.06 1bzgA14 HIS 9 HA -0.01 0.15 0.57 -0.75 4.63 4.58 1bzgA14 HIS 9 HB2 0.09 -0.03 0.04 -0.04 3.26 3.32 1bzgA14 HIS 9 HB3 0.15 0.34 0.18 -0.04 3.20 3.82 1bzgA14 HIS 9 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.91 1bzgA14 HIS 9 HE1 0.05 -0.05 -0.04 -0.04 7.75 7.66 1bzgA14 ASP 10 H -0.01 0.46 -1.00 -0.55 8.40 7.30 1bzgA14 ASP 10 HA -0.10 0.40 0.21 -0.75 4.63 4.39 1bzgA14 ASP 10 HB2 -0.04 0.18 0.10 -0.04 2.71 2.91 1bzgA14 ASP 10 HB3 -0.05 -0.08 0.10 -0.04 2.70 2.63 1bzgA14 LYS 11 H -0.27 0.12 0.28 -0.55 8.42 8.00 1bzgA14 LYS 11 HA -0.28 -0.04 0.44 -0.75 4.32 3.68 1bzgA14 LYS 11 HB2 -0.27 0.03 0.22 -0.04 1.87 1.82 1bzgA14 LYS 11 HB3 -0.11 -0.01 0.18 -0.04 1.79 1.81 1bzgA14 LYS 11 HG2 -0.21 0.03 0.05 -0.04 1.46 1.29 1bzgA14 LYS 11 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.41 1bzgA14 LYS 11 HD2 -0.03 0.01 -0.14 -0.04 1.69 1.48 1bzgA14 LYS 11 HD3 -0.04 -0.09 -0.01 -0.04 1.68 1.50 1bzgA14 LYS 11 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 1bzgA14 LYS 11 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1bzgA14 GLY 12 H -0.07 0.11 0.22 -0.55 8.43 8.15 1bzgA14 GLY 12 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.74 1bzgA14 GLY 12 HA3 -0.04 0.24 0.70 -0.51 4.01 4.40 1bzgA14 LYS 13 H -0.06 0.53 0.08 -0.55 8.42 8.41 1bzgA14 LYS 13 HA -0.03 0.09 0.45 -0.75 4.32 4.08 1bzgA14 LYS 13 HB2 -0.04 0.12 0.17 -0.04 1.87 2.08 1bzgA14 LYS 13 HB3 -0.04 -0.03 0.21 -0.04 1.79 1.88 1bzgA14 LYS 13 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.36 1bzgA14 LYS 13 HG3 -0.04 0.05 0.05 -0.04 1.46 1.48 1bzgA14 LYS 13 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 1bzgA14 LYS 13 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 1bzgA14 LYS 13 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1bzgA14 LYS 13 HE3 -0.03 0.00 -0.07 -0.04 2.99 2.85 1bzgA14 SER 14 H -0.02 1.04 0.22 -0.55 8.46 9.14 1bzgA14 SER 14 HA -0.02 0.03 0.40 -0.75 4.49 4.15 1bzgA14 SER 14 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 1bzgA14 SER 14 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.92 1bzgA14 ILE 15 H -0.01 0.22 -0.01 -0.55 8.25 7.90 1bzgA14 ILE 15 HA 0.01 0.01 0.26 -0.75 4.18 3.70 1bzgA14 ILE 15 HB 0.01 0.00 0.10 -0.04 1.89 1.97 1bzgA14 ILE 15 HG12 0.03 -0.07 0.01 -0.04 1.49 1.42 1bzgA14 ILE 15 HG13 0.03 0.07 0.01 -0.04 1.21 1.28 1bzgA14 ILE 15 HG23 0.03 0.02 -0.16 -0.04 0.93 0.79 1bzgA14 ILE 15 HD13 0.09 0.01 -0.02 -0.04 0.88 0.91 1bzgA14 GLN 16 H -0.01 -0.06 -0.91 -0.55 8.47 6.94 1bzgA14 GLN 16 HA -0.01 0.01 0.29 -0.75 4.36 3.91 1bzgA14 GLN 16 HB2 -0.04 0.12 0.04 -0.04 2.15 2.23 1bzgA14 GLN 16 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 1bzgA14 GLN 16 HG2 -0.01 -0.23 -0.04 -0.04 2.40 2.08 1bzgA14 GLN 16 HG3 -0.01 0.06 0.03 -0.04 2.39 2.42 1bzgA14 GLN 16 HE21 -0.00 -0.08 0.01 -0.04 6.97 6.86 1bzgA14 GLN 16 HE22 0.01 0.06 -0.01 -0.04 7.69 7.70 1bzgA14 ASP 17 H -0.06 1.46 -0.09 -0.55 8.40 9.17 1bzgA14 ASP 17 HA -0.18 0.06 0.81 -0.75 4.63 4.56 1bzgA14 ASP 17 HB2 -0.08 0.15 0.20 -0.04 2.71 2.94 1bzgA14 ASP 17 HB3 -0.09 -0.01 0.09 -0.04 2.70 2.65 1bzgA14 LEU 18 H -0.06 0.22 0.03 -0.55 8.37 8.01 1bzgA14 LEU 18 HA -0.22 0.04 0.36 -0.75 4.35 3.77 1bzgA14 LEU 18 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 1bzgA14 LEU 18 HB3 0.03 -0.04 0.10 -0.04 1.64 1.69 1bzgA14 LEU 18 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 1bzgA14 LEU 18 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 1bzgA14 LEU 18 HD23 0.31 -0.00 -0.04 -0.04 0.89 1.11 1bzgA14 ARG 19 H -0.07 0.98 -0.70 -0.55 8.46 8.12 1bzgA14 ARG 19 HA 0.15 -0.00 0.37 -0.75 4.34 4.11 1bzgA14 ARG 19 HB2 0.07 -0.10 -0.08 -0.04 1.90 1.75 1bzgA14 ARG 19 HB3 -0.02 0.25 -0.06 -0.04 1.80 1.93 1bzgA14 ARG 19 HG2 0.07 0.04 -0.37 -0.04 1.67 1.37 1bzgA14 ARG 19 HG3 0.29 -0.07 -0.10 -0.04 1.67 1.76 1bzgA14 ARG 19 HD2 0.09 0.10 0.06 -0.04 3.22 3.44 1bzgA14 ARG 19 HD3 0.29 -0.03 -0.03 -0.04 3.22 3.41 1bzgA14 ARG 20 H -0.26 0.42 0.01 -0.55 8.46 8.09 1bzgA14 ARG 20 HA -0.66 -0.01 0.57 -0.75 4.34 3.49 1bzgA14 ARG 20 HB2 -0.85 -0.05 0.18 -0.04 1.90 1.13 1bzgA14 ARG 20 HB3 -0.75 0.08 0.26 -0.04 1.80 1.35 1bzgA14 ARG 20 HG2 -0.26 -0.00 0.22 -0.04 1.67 1.59 1bzgA14 ARG 20 HG3 -0.24 0.02 -0.31 -0.04 1.67 1.10 1bzgA14 ARG 20 HD2 -0.15 -0.02 -0.03 -0.04 3.22 2.98 1bzgA14 ARG 20 HD3 -0.27 -0.03 0.04 -0.04 3.22 2.91 1bzgA14 ARG 21 H -0.31 0.40 -0.63 -0.55 8.46 7.36 1bzgA14 ARG 21 HA -0.19 0.05 0.48 -0.75 4.34 3.93 1bzgA14 ARG 21 HB2 -0.48 -0.02 0.18 -0.04 1.90 1.54 1bzgA14 ARG 21 HB3 -1.02 0.01 0.01 -0.04 1.80 0.76 1bzgA14 ARG 21 HG2 -0.26 -0.03 0.01 -0.04 1.67 1.35 1bzgA14 ARG 21 HG3 -0.19 -0.01 0.08 -0.04 1.67 1.51 1bzgA14 ARG 21 HD2 -0.11 -0.00 -0.03 -0.04 3.22 3.04 1bzgA14 ARG 21 HD3 -0.18 0.02 -0.10 -0.04 3.22 2.91 1bzgA14 PHE 22 H -0.34 0.35 -0.30 -0.55 8.34 7.50 1bzgA14 PHE 22 HA 0.17 0.08 0.66 -0.75 4.62 4.78 1bzgA14 PHE 22 HB2 -0.01 0.14 0.12 -0.04 3.15 3.37 1bzgA14 PHE 22 HB3 0.11 -0.05 0.01 -0.04 3.06 3.08 1bzgA14 PHE 22 HD2 -0.04 -0.02 -0.08 -0.04 7.28 7.09 1bzgA14 PHE 22 HE2 -0.11 -0.05 -0.08 -0.04 7.38 7.10 1bzgA14 PHE 22 HZ -0.14 -0.04 -0.04 -0.04 7.32 7.06 1bzgA14 PHE 23 H 0.27 0.34 -0.07 -0.55 8.34 8.32 1bzgA14 PHE 23 HA 0.10 0.00 0.36 -0.75 4.62 4.33 1bzgA14 PHE 23 HB2 0.02 0.30 0.29 -0.04 3.15 3.71 1bzgA14 PHE 23 HB3 0.04 -0.01 0.00 -0.04 3.06 3.06 1bzgA14 PHE 23 HD2 0.03 0.06 -0.05 -0.04 7.28 7.28 1bzgA14 PHE 23 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.33 1bzgA14 PHE 23 HZ 0.01 -0.02 0.01 -0.04 7.32 7.29 1bzgA14 LEU 24 H 0.26 0.17 -0.40 -0.55 8.37 7.85 1bzgA14 LEU 24 HA 0.09 0.13 0.75 -0.75 4.35 4.56 1bzgA14 LEU 24 HB2 0.13 0.04 -0.02 -0.04 1.64 1.75 1bzgA14 LEU 24 HB3 0.08 0.00 0.05 -0.04 1.64 1.74 1bzgA14 LEU 24 HG 0.19 0.02 -0.00 -0.04 1.64 1.80 1bzgA14 LEU 24 HD13 0.08 0.00 -0.01 -0.04 0.93 0.97 1bzgA14 LEU 24 HD23 0.11 0.02 -0.13 -0.04 0.89 0.85 1bzgA14 HIS 25 H 0.32 0.04 -0.13 -0.55 8.41 8.09 1bzgA14 HIS 25 HA 0.12 0.06 0.50 -0.75 4.63 4.55 1bzgA14 HIS 25 HB2 0.22 0.08 0.20 -0.04 3.26 3.72 1bzgA14 HIS 25 HB3 0.43 -0.04 0.10 -0.04 3.20 3.64 1bzgA14 HIS 25 HD2 0.10 0.01 -0.06 -0.04 6.97 6.98 1bzgA14 HIS 25 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 1bzgA14 HIS 26 H 0.36 1.21 -0.13 -0.55 8.41 9.30 1bzgA14 HIS 26 HA 0.08 0.15 0.60 -0.75 4.63 4.70 1bzgA14 HIS 26 HB2 0.23 -0.02 -0.13 -0.04 3.26 3.30 1bzgA14 HIS 26 HB3 0.08 0.02 -0.05 -0.04 3.20 3.20 1bzgA14 HIS 26 HD2 0.04 -0.00 -0.08 -0.04 6.97 6.88 1bzgA14 HIS 26 HE1 -0.06 -0.07 -0.01 -0.04 7.75 7.57 1bzgA14 LEU 27 H 0.11 0.30 -0.12 -0.55 8.37 8.11 1bzgA14 LEU 27 HA -0.07 0.08 0.47 -0.75 4.35 4.07 1bzgA14 LEU 27 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 1bzgA14 LEU 27 HB3 -0.04 -0.04 0.16 -0.04 1.64 1.68 1bzgA14 LEU 27 HG 0.03 0.18 0.15 -0.04 1.64 1.97 1bzgA14 LEU 27 HD13 -0.09 -0.01 0.06 -0.04 0.93 0.85 1bzgA14 LEU 27 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1bzgA14 ILE 28 H -0.03 0.10 -1.07 -0.55 8.25 6.70 1bzgA14 ILE 28 HA -0.05 0.14 0.89 -0.75 4.18 4.40 1bzgA14 ILE 28 HB -0.03 0.12 -0.01 -0.04 1.89 1.92 1bzgA14 ILE 28 HG12 -0.07 -0.07 0.02 -0.04 1.49 1.34 1bzgA14 ILE 28 HG13 -0.07 -0.03 0.18 -0.04 1.21 1.25 1bzgA14 ILE 28 HG23 -0.20 0.02 -0.06 -0.04 0.93 0.65 1bzgA14 ILE 28 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.83 1bzgA14 ALA 29 H -0.09 0.29 -0.10 -0.55 8.40 7.96 1bzgA14 ALA 29 HA -0.07 -0.02 0.34 -0.75 4.34 3.83 1bzgA14 ALA 29 HB3 -0.12 -0.04 -0.07 -0.04 1.41 1.14 1bzgA14 GLU 30 H -0.03 0.20 0.14 -0.55 8.60 8.35 1bzgA14 GLU 30 HA 0.07 0.06 0.50 -0.75 4.29 4.17 1bzgA14 GLU 30 HB2 0.04 -0.13 0.04 -0.04 2.09 2.00 1bzgA14 GLU 30 HB3 -0.12 0.32 0.01 -0.04 1.99 2.17 1bzgA14 GLU 30 HG2 -0.08 -0.05 -0.11 -0.04 2.34 2.06 1bzgA14 GLU 30 HG3 -0.03 -0.18 -0.06 -0.04 2.34 2.03 1bzgA14 ILE 31 H 0.06 0.22 0.06 -0.55 8.25 8.03 1bzgA14 ILE 31 HA -0.03 0.20 0.92 -0.75 4.18 4.51 1bzgA14 ILE 31 HB -0.13 0.03 0.17 -0.04 1.89 1.91 1bzgA14 ILE 31 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.43 1bzgA14 ILE 31 HG13 -0.01 -0.04 -0.58 -0.04 1.21 0.55 1bzgA14 ILE 31 HG23 -0.05 -0.00 0.10 -0.04 0.93 0.94 1bzgA14 ILE 31 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1bzgA14 HIS 32 H 0.10 0.17 -0.28 -0.55 8.41 7.85 1bzgA14 HIS 32 HA -0.01 0.24 0.83 -0.75 4.63 4.93 1bzgA14 HIS 32 HB2 0.00 -0.01 0.05 -0.04 3.26 3.26 1bzgA14 HIS 32 HB3 -0.00 0.07 0.14 -0.04 3.20 3.36 1bzgA14 HIS 32 HD2 -0.07 -0.09 -0.07 -0.04 6.97 6.70 1bzgA14 HIS 32 HE1 -0.04 0.00 -0.03 -0.04 7.75 7.64 1bzgA14 THR 33 H -0.02 0.19 -0.45 -0.55 8.28 7.46 1bzgA14 THR 33 HA 0.00 -0.00 0.26 -0.75 4.39 3.89 1bzgA14 THR 33 HB 0.02 0.02 0.22 -0.04 4.32 4.54 1bzgA14 THR 33 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 1bzgA14 ALA 34 H 0.01 0.01 -0.28 -0.55 8.40 7.59 1bzgA14 ALA 34 HA 0.01 0.16 0.34 -0.75 4.34 4.10 1bzgA14 ALA 34 HB3 0.03 0.01 -0.17 -0.04 1.41 1.24