============================================================================= 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 4.034 9.361 2.327 -99.200 -91.000 HIS 9 0.900 -0.959 5.439 4.383 -99.200 -91.000 PHE 22 1.000 4.184 -0.529 1.250 -99.200 -91.000 PHE 23 1.000 3.671 -3.991 -8.386 -99.200 -91.000 HIS 25 0.900 10.237 2.409 -0.739 -99.200 -91.000 HIS 26 0.900 8.066 -5.885 -0.352 -99.200 -91.000 HIS 32 0.900 16.750 -13.046 -3.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA22 ALA 1 HA 0.01 -0.09 0.20 -0.75 4.34 3.70 1bzgA22 ALA 1 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 1bzgA22 VAL 2 H 0.02 0.09 0.08 -0.55 8.24 7.88 1bzgA22 VAL 2 HA 0.02 0.05 0.33 -0.75 4.13 3.78 1bzgA22 VAL 2 HB 0.02 -0.00 0.14 -0.04 2.12 2.24 1bzgA22 VAL 2 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1bzgA22 VAL 2 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 1bzgA22 SER 3 H 0.04 0.03 -0.68 -0.55 8.46 7.30 1bzgA22 SER 3 HA 0.05 0.18 0.79 -0.75 4.49 4.76 1bzgA22 SER 3 HB2 0.07 0.11 -0.11 -0.04 3.95 3.98 1bzgA22 SER 3 HB3 0.08 -0.06 -0.08 -0.04 3.93 3.83 1bzgA22 GLU 4 H 0.06 0.14 0.12 -0.55 8.60 8.37 1bzgA22 GLU 4 HA 0.02 0.20 0.52 -0.75 4.29 4.28 1bzgA22 GLU 4 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 1bzgA22 GLU 4 HB3 0.04 -0.11 0.17 -0.04 1.99 2.06 1bzgA22 GLU 4 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1bzgA22 GLU 4 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1bzgA22 HIS 5 H 0.15 0.08 0.07 -0.55 8.41 8.16 1bzgA22 HIS 5 HA 0.03 0.08 0.35 -0.75 4.63 4.33 1bzgA22 HIS 5 HB2 0.01 -0.04 0.11 -0.04 3.26 3.30 1bzgA22 HIS 5 HB3 0.02 0.00 -0.11 -0.04 3.20 3.07 1bzgA22 HIS 5 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1bzgA22 HIS 5 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.70 1bzgA22 GLN 6 H 0.13 -0.09 -1.19 -0.55 8.47 6.78 1bzgA22 GLN 6 HA 0.17 0.02 0.12 -0.75 4.36 3.91 1bzgA22 GLN 6 HB2 0.07 0.33 -0.09 -0.04 2.15 2.42 1bzgA22 GLN 6 HB3 0.04 0.00 -0.03 -0.04 2.02 1.99 1bzgA22 GLN 6 HG2 0.14 -0.01 -0.07 -0.04 2.40 2.41 1bzgA22 GLN 6 HG3 0.05 -0.02 -0.02 -0.04 2.39 2.36 1bzgA22 GLN 6 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1bzgA22 GLN 6 HE22 -0.05 -0.05 0.05 -0.04 7.69 7.59 1bzgA22 LEU 7 H 0.01 0.08 -0.07 -0.55 8.37 7.84 1bzgA22 LEU 7 HA -0.00 -0.02 0.36 -0.75 4.35 3.94 1bzgA22 LEU 7 HB2 0.01 0.21 -0.51 -0.04 1.64 1.31 1bzgA22 LEU 7 HB3 -0.00 0.02 0.15 -0.04 1.64 1.77 1bzgA22 LEU 7 HG -0.00 -0.07 -0.01 -0.04 1.64 1.52 1bzgA22 LEU 7 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 1bzgA22 LEU 7 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1bzgA22 LEU 8 H 0.02 0.96 0.20 -0.55 8.37 9.01 1bzgA22 LEU 8 HA 0.02 0.01 0.45 -0.75 4.35 4.07 1bzgA22 LEU 8 HB2 -0.04 -0.05 0.13 -0.04 1.64 1.63 1bzgA22 LEU 8 HB3 -0.02 0.22 0.19 -0.04 1.64 1.98 1bzgA22 LEU 8 HG 0.18 0.00 -0.25 -0.04 1.64 1.53 1bzgA22 LEU 8 HD13 0.02 -0.02 0.11 -0.04 0.93 1.00 1bzgA22 LEU 8 HD23 -0.10 -0.01 0.01 -0.04 0.89 0.75 1bzgA22 HIS 9 H 0.18 0.51 -0.51 -0.55 8.41 8.04 1bzgA22 HIS 9 HA 0.04 0.17 0.50 -0.75 4.63 4.60 1bzgA22 HIS 9 HB2 0.17 0.02 -0.18 -0.04 3.26 3.23 1bzgA22 HIS 9 HB3 0.09 -0.12 -0.44 -0.04 3.20 2.69 1bzgA22 HIS 9 HD2 -0.02 0.08 -0.12 -0.04 6.97 6.87 1bzgA22 HIS 9 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 1bzgA22 ASP 10 H -0.00 0.47 -0.90 -0.55 8.40 7.41 1bzgA22 ASP 10 HA -0.08 -0.08 0.23 -0.75 4.63 3.94 1bzgA22 ASP 10 HB2 -0.04 0.16 0.07 -0.04 2.71 2.86 1bzgA22 ASP 10 HB3 -0.06 0.00 0.00 -0.04 2.70 2.61 1bzgA22 LYS 11 H -0.21 -0.02 0.12 -0.55 8.42 7.76 1bzgA22 LYS 11 HA -0.39 0.05 0.36 -0.75 4.32 3.58 1bzgA22 LYS 11 HB2 -0.15 -0.02 0.18 -0.04 1.87 1.84 1bzgA22 LYS 11 HB3 -0.09 -0.03 0.23 -0.04 1.79 1.86 1bzgA22 LYS 11 HG2 -0.10 0.03 0.04 -0.04 1.46 1.39 1bzgA22 LYS 11 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1bzgA22 LYS 11 HD2 -0.05 -0.03 -0.16 -0.04 1.69 1.41 1bzgA22 LYS 11 HD3 -0.07 0.02 -0.17 -0.04 1.68 1.42 1bzgA22 LYS 11 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1bzgA22 LYS 11 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1bzgA22 GLY 12 H -0.13 0.30 0.17 -0.55 8.43 8.22 1bzgA22 GLY 12 HA2 -0.04 -0.06 0.34 -0.51 4.01 3.73 1bzgA22 GLY 12 HA3 -0.05 0.11 0.70 -0.51 4.01 4.26 1bzgA22 LYS 13 H -0.05 0.20 -0.04 -0.55 8.42 7.98 1bzgA22 LYS 13 HA -0.04 0.02 0.29 -0.75 4.32 3.84 1bzgA22 LYS 13 HB2 -0.06 0.14 -0.33 -0.04 1.87 1.58 1bzgA22 LYS 13 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.81 1bzgA22 LYS 13 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.39 1bzgA22 LYS 13 HG3 -0.04 0.06 -0.01 -0.04 1.46 1.43 1bzgA22 LYS 13 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 1bzgA22 LYS 13 HD3 -0.05 -0.02 0.07 -0.04 1.68 1.64 1bzgA22 LYS 13 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1bzgA22 LYS 13 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1bzgA22 SER 14 H -0.03 -0.04 -0.75 -0.55 8.46 7.08 1bzgA22 SER 14 HA -0.02 -0.02 0.36 -0.75 4.49 4.06 1bzgA22 SER 14 HB2 -0.04 -0.05 0.23 -0.04 3.95 4.06 1bzgA22 SER 14 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 1bzgA22 ILE 15 H -0.02 0.13 0.11 -0.55 8.25 7.92 1bzgA22 ILE 15 HA -0.02 0.04 0.39 -0.75 4.18 3.83 1bzgA22 ILE 15 HB 0.02 0.04 -0.01 -0.04 1.89 1.91 1bzgA22 ILE 15 HG12 0.01 0.07 0.04 -0.04 1.49 1.58 1bzgA22 ILE 15 HG13 -0.00 0.01 0.16 -0.04 1.21 1.34 1bzgA22 ILE 15 HG23 0.04 0.03 0.07 -0.04 0.93 1.02 1bzgA22 ILE 15 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 1bzgA22 GLN 16 H -0.02 -0.08 -1.03 -0.55 8.47 6.80 1bzgA22 GLN 16 HA -0.01 -0.00 0.32 -0.75 4.36 3.92 1bzgA22 GLN 16 HB2 -0.04 0.15 0.04 -0.04 2.15 2.25 1bzgA22 GLN 16 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.03 1bzgA22 GLN 16 HG2 -0.02 -0.19 -0.01 -0.04 2.40 2.14 1bzgA22 GLN 16 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 1bzgA22 GLN 16 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 1bzgA22 GLN 16 HE22 0.00 0.04 -0.01 -0.04 7.69 7.69 1bzgA22 ASP 17 H -0.06 1.67 -0.19 -0.55 8.40 9.27 1bzgA22 ASP 17 HA -0.13 -0.01 0.78 -0.75 4.63 4.52 1bzgA22 ASP 17 HB2 -0.08 0.12 0.15 -0.04 2.71 2.86 1bzgA22 ASP 17 HB3 -0.10 -0.11 0.07 -0.04 2.70 2.52 1bzgA22 LEU 18 H -0.08 0.12 0.06 -0.55 8.37 7.93 1bzgA22 LEU 18 HA -0.32 0.01 0.30 -0.75 4.35 3.59 1bzgA22 LEU 18 HB2 -0.02 -0.10 0.25 -0.04 1.64 1.74 1bzgA22 LEU 18 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 1bzgA22 LEU 18 HG 0.14 -0.03 0.01 -0.04 1.64 1.72 1bzgA22 LEU 18 HD13 -0.07 0.01 0.01 -0.04 0.93 0.83 1bzgA22 LEU 18 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 1bzgA22 ARG 19 H -0.08 0.61 -0.81 -0.55 8.46 7.63 1bzgA22 ARG 19 HA 0.18 0.03 0.38 -0.75 4.34 4.18 1bzgA22 ARG 19 HB2 0.06 -0.06 0.00 -0.04 1.90 1.86 1bzgA22 ARG 19 HB3 0.00 0.31 0.06 -0.04 1.80 2.13 1bzgA22 ARG 19 HG2 0.16 0.02 -0.24 -0.04 1.67 1.57 1bzgA22 ARG 19 HG3 0.15 -0.04 -0.07 -0.04 1.67 1.68 1bzgA22 ARG 19 HD2 0.05 0.08 0.10 -0.04 3.22 3.41 1bzgA22 ARG 19 HD3 0.15 -0.03 0.00 -0.04 3.22 3.30 1bzgA22 ARG 20 H -0.09 0.35 0.16 -0.55 8.46 8.32 1bzgA22 ARG 20 HA 0.07 -0.04 0.48 -0.75 4.34 4.10 1bzgA22 ARG 20 HB2 -0.35 0.08 0.29 -0.04 1.90 1.88 1bzgA22 ARG 20 HB3 -0.21 0.04 0.17 -0.04 1.80 1.76 1bzgA22 ARG 20 HG2 -1.34 -0.06 0.14 -0.04 1.67 0.37 1bzgA22 ARG 20 HG3 -0.65 0.00 0.07 -0.04 1.67 1.05 1bzgA22 ARG 20 HD2 -0.10 0.05 -0.31 -0.04 3.22 2.82 1bzgA22 ARG 20 HD3 -0.13 -0.03 -0.01 -0.04 3.22 3.01 1bzgA22 ARG 21 H -0.23 1.30 -0.23 -0.55 8.46 8.75 1bzgA22 ARG 21 HA -0.12 -0.04 0.31 -0.75 4.34 3.74 1bzgA22 ARG 21 HB2 -0.55 0.04 0.07 -0.04 1.90 1.42 1bzgA22 ARG 21 HB3 -0.52 -0.03 -0.03 -0.04 1.80 1.18 1bzgA22 ARG 21 HG2 -0.10 -0.01 -0.00 -0.04 1.67 1.52 1bzgA22 ARG 21 HG3 -0.13 -0.04 -0.08 -0.04 1.67 1.38 1bzgA22 ARG 21 HD2 -0.14 -0.02 -0.07 -0.04 3.22 2.95 1bzgA22 ARG 21 HD3 0.01 0.06 -0.07 -0.04 3.22 3.18 1bzgA22 PHE 22 H -0.32 0.44 -0.66 -0.55 8.34 7.26 1bzgA22 PHE 22 HA 0.19 0.02 0.63 -0.75 4.62 4.71 1bzgA22 PHE 22 HB2 -0.01 0.16 0.18 -0.04 3.15 3.44 1bzgA22 PHE 22 HB3 0.06 -0.10 -0.01 -0.04 3.06 2.97 1bzgA22 PHE 22 HD2 0.05 -0.06 -0.09 -0.04 7.28 7.14 1bzgA22 PHE 22 HE2 0.00 -0.09 -0.10 -0.04 7.38 7.15 1bzgA22 PHE 22 HZ -0.03 -0.08 -0.04 -0.04 7.32 7.12 1bzgA22 PHE 23 H 0.28 0.46 0.24 -0.55 8.34 8.77 1bzgA22 PHE 23 HA 0.10 -0.04 0.33 -0.75 4.62 4.26 1bzgA22 PHE 23 HB2 0.02 0.16 0.40 -0.04 3.15 3.69 1bzgA22 PHE 23 HB3 0.05 -0.12 0.16 -0.04 3.06 3.10 1bzgA22 PHE 23 HD2 0.03 0.01 -0.01 -0.04 7.28 7.27 1bzgA22 PHE 23 HE2 0.03 -0.01 0.01 -0.04 7.38 7.36 1bzgA22 PHE 23 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 1bzgA22 LEU 24 H 0.28 0.20 -0.09 -0.55 8.37 8.21 1bzgA22 LEU 24 HA 0.05 0.05 0.57 -0.75 4.35 4.27 1bzgA22 LEU 24 HB2 0.13 0.02 0.11 -0.04 1.64 1.86 1bzgA22 LEU 24 HB3 0.09 0.01 0.01 -0.04 1.64 1.71 1bzgA22 LEU 24 HG 0.12 -0.04 -0.02 -0.04 1.64 1.66 1bzgA22 LEU 24 HD13 0.14 0.01 0.02 -0.04 0.93 1.06 1bzgA22 LEU 24 HD23 0.06 0.00 0.00 -0.04 0.89 0.91 1bzgA22 HIS 25 H 0.28 0.11 -0.07 -0.55 8.41 8.20 1bzgA22 HIS 25 HA 0.09 -0.02 0.38 -0.75 4.63 4.32 1bzgA22 HIS 25 HB2 0.21 0.11 0.26 -0.04 3.26 3.81 1bzgA22 HIS 25 HB3 0.28 -0.02 0.05 -0.04 3.20 3.46 1bzgA22 HIS 25 HD2 0.20 -0.01 -0.01 -0.04 6.97 7.11 1bzgA22 HIS 25 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 1bzgA22 HIS 26 H 0.32 1.02 -0.50 -0.55 8.41 8.71 1bzgA22 HIS 26 HA -0.03 0.04 0.51 -0.75 4.63 4.40 1bzgA22 HIS 26 HB2 0.16 -0.03 -0.22 -0.04 3.26 3.12 1bzgA22 HIS 26 HB3 0.02 0.03 -0.05 -0.04 3.20 3.15 1bzgA22 HIS 26 HD2 0.01 -0.03 -0.04 -0.04 6.97 6.86 1bzgA22 HIS 26 HE1 -0.10 -0.05 -0.01 -0.04 7.75 7.55 1bzgA22 LEU 27 H 0.07 0.37 0.02 -0.55 8.37 8.28 1bzgA22 LEU 27 HA -0.09 0.15 0.70 -0.75 4.35 4.36 1bzgA22 LEU 27 HB2 -0.04 0.01 0.13 -0.04 1.64 1.70 1bzgA22 LEU 27 HB3 -0.05 -0.08 0.18 -0.04 1.64 1.65 1bzgA22 LEU 27 HG -0.06 0.24 0.13 -0.04 1.64 1.91 1bzgA22 LEU 27 HD13 -0.17 -0.04 0.02 -0.04 0.93 0.70 1bzgA22 LEU 27 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.71 1bzgA22 ILE 28 H 0.02 0.30 -0.57 -0.55 8.25 7.45 1bzgA22 ILE 28 HA 0.00 0.07 0.72 -0.75 4.18 4.22 1bzgA22 ILE 28 HB 0.09 0.09 -0.02 -0.04 1.89 2.01 1bzgA22 ILE 28 HG12 0.08 -0.06 0.04 -0.04 1.49 1.51 1bzgA22 ILE 28 HG13 0.03 -0.02 0.18 -0.04 1.21 1.37 1bzgA22 ILE 28 HG23 0.15 0.03 -0.05 -0.04 0.93 1.02 1bzgA22 ILE 28 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 1bzgA22 ALA 29 H -0.09 0.34 -0.54 -0.55 8.40 7.57 1bzgA22 ALA 29 HA -0.08 -0.06 0.26 -0.75 4.34 3.71 1bzgA22 ALA 29 HB3 -0.09 -0.02 -0.13 -0.04 1.41 1.14 1bzgA22 GLU 30 H -0.11 0.06 0.06 -0.55 8.60 8.06 1bzgA22 GLU 30 HA -0.15 -0.06 0.38 -0.75 4.29 3.71 1bzgA22 GLU 30 HB2 -0.23 0.08 0.21 -0.04 2.09 2.10 1bzgA22 GLU 30 HB3 -0.14 -0.05 0.03 -0.04 1.99 1.79 1bzgA22 GLU 30 HG2 -0.13 -0.12 -0.30 -0.04 2.34 1.74 1bzgA22 GLU 30 HG3 -0.19 0.32 -0.58 -0.04 2.34 1.85 1bzgA22 ILE 31 H -0.26 0.13 -0.01 -0.55 8.25 7.56 1bzgA22 ILE 31 HA -0.30 0.25 0.92 -0.75 4.18 4.29 1bzgA22 ILE 31 HB -0.83 -0.01 0.06 -0.04 1.89 1.07 1bzgA22 ILE 31 HG12 -0.21 -0.16 -0.18 -0.04 1.49 0.90 1bzgA22 ILE 31 HG13 -0.14 0.02 -0.12 -0.04 1.21 0.92 1bzgA22 ILE 31 HG23 -0.11 0.02 -0.03 -0.04 0.93 0.77 1bzgA22 ILE 31 HD13 -0.14 0.03 -0.60 -0.04 0.88 0.13 1bzgA22 HIS 32 H -0.16 0.24 0.03 -0.55 8.41 7.98 1bzgA22 HIS 32 HA -0.03 0.02 0.30 -0.75 4.63 4.17 1bzgA22 HIS 32 HB2 -0.02 -0.01 0.21 -0.04 3.26 3.40 1bzgA22 HIS 32 HB3 -0.03 -0.00 0.06 -0.04 3.20 3.19 1bzgA22 HIS 32 HD2 -0.03 0.00 -0.15 -0.04 6.97 6.75 1bzgA22 HIS 32 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.60 1bzgA22 THR 33 H -0.10 0.06 -0.47 -0.55 8.28 7.22 1bzgA22 THR 33 HA 0.02 0.19 0.80 -0.75 4.39 4.65 1bzgA22 THR 33 HB -0.05 -0.03 0.19 -0.04 4.32 4.38 1bzgA22 THR 33 HG23 -0.01 0.05 0.01 -0.04 1.22 1.22 1bzgA22 ALA 34 H 0.00 0.23 -0.22 -0.55 8.40 7.87 1bzgA22 ALA 34 HA -0.02 0.13 0.22 -0.75 4.34 3.92 1bzgA22 ALA 34 HB3 -0.03 0.00 -0.17 -0.04 1.41 1.17