============================================================================= 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 -22.522 1.230 5.247 -99.200 -91.000 HIS 9 0.900 -16.449 -2.014 5.599 -99.200 -91.000 PHE 22 1.000 3.724 -0.551 1.293 -99.200 -91.000 PHE 23 1.000 3.026 -4.535 -7.399 -99.200 -91.000 HIS 25 0.900 9.350 2.362 -0.319 -99.200 -91.000 HIS 26 0.900 9.202 -6.180 -0.609 -99.200 -91.000 HIS 32 0.900 17.200 -8.395 3.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA15 ALA 1 HA 0.00 0.03 0.20 -0.75 4.34 3.82 1bzgA15 ALA 1 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1bzgA15 VAL 2 H 0.01 0.16 0.07 -0.55 8.24 7.93 1bzgA15 VAL 2 HA 0.01 0.03 0.31 -0.75 4.13 3.72 1bzgA15 VAL 2 HB 0.01 0.00 0.12 -0.04 2.12 2.20 1bzgA15 VAL 2 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.74 1bzgA15 VAL 2 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 1bzgA15 SER 3 H 0.01 0.06 -0.81 -0.55 8.46 7.18 1bzgA15 SER 3 HA 0.02 -0.06 0.31 -0.75 4.49 4.01 1bzgA15 SER 3 HB2 0.01 -0.07 0.04 -0.04 3.95 3.90 1bzgA15 SER 3 HB3 0.00 0.24 -0.08 -0.04 3.93 4.05 1bzgA15 GLU 4 H 0.02 0.10 0.02 -0.55 8.60 8.20 1bzgA15 GLU 4 HA 0.01 0.08 0.29 -0.75 4.29 3.91 1bzgA15 GLU 4 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 1bzgA15 GLU 4 HB3 -0.02 -0.06 0.10 -0.04 1.99 1.96 1bzgA15 GLU 4 HG2 -0.07 0.04 -0.25 -0.04 2.34 2.02 1bzgA15 GLU 4 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1bzgA15 HIS 5 H 0.08 -0.00 -0.26 -0.55 8.41 7.69 1bzgA15 HIS 5 HA 0.02 0.00 0.35 -0.75 4.63 4.25 1bzgA15 HIS 5 HB2 -0.03 -0.06 0.05 -0.04 3.26 3.18 1bzgA15 HIS 5 HB3 -0.02 0.02 -0.09 -0.04 3.20 3.06 1bzgA15 HIS 5 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 1bzgA15 HIS 5 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 1bzgA15 GLN 6 H 0.10 0.64 -0.48 -0.55 8.47 8.19 1bzgA15 GLN 6 HA 0.21 -0.10 0.29 -0.75 4.36 4.00 1bzgA15 GLN 6 HB2 0.06 0.60 0.26 -0.04 2.15 3.03 1bzgA15 GLN 6 HB3 0.06 -0.16 0.12 -0.04 2.02 2.00 1bzgA15 GLN 6 HG2 0.09 0.02 0.06 -0.04 2.40 2.52 1bzgA15 GLN 6 HG3 0.06 0.02 0.07 -0.04 2.39 2.50 1bzgA15 GLN 6 HE21 0.06 0.07 0.13 -0.04 6.97 7.19 1bzgA15 GLN 6 HE22 0.06 -0.26 0.07 -0.04 7.69 7.52 1bzgA15 LEU 7 H 0.06 0.03 0.12 -0.55 8.37 8.03 1bzgA15 LEU 7 HA 0.01 -0.06 0.47 -0.75 4.35 4.01 1bzgA15 LEU 7 HB2 0.02 0.13 -0.50 -0.04 1.64 1.25 1bzgA15 LEU 7 HB3 0.01 0.04 0.28 -0.04 1.64 1.94 1bzgA15 LEU 7 HG 0.01 -0.09 0.08 -0.04 1.64 1.59 1bzgA15 LEU 7 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1bzgA15 LEU 7 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1bzgA15 LEU 8 H 0.06 1.03 0.16 -0.55 8.37 9.07 1bzgA15 LEU 8 HA 0.03 0.03 0.51 -0.75 4.35 4.17 1bzgA15 LEU 8 HB2 0.01 -0.07 0.14 -0.04 1.64 1.68 1bzgA15 LEU 8 HB3 0.06 0.24 0.24 -0.04 1.64 2.14 1bzgA15 LEU 8 HG 0.22 0.02 -0.29 -0.04 1.64 1.55 1bzgA15 LEU 8 HD13 0.05 -0.01 0.07 -0.04 0.93 1.00 1bzgA15 LEU 8 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.79 1bzgA15 HIS 9 H 0.21 0.86 -0.08 -0.55 8.41 8.86 1bzgA15 HIS 9 HA 0.06 0.09 0.31 -0.75 4.63 4.33 1bzgA15 HIS 9 HB2 0.08 -0.02 -0.16 -0.04 3.26 3.12 1bzgA15 HIS 9 HB3 0.06 -0.13 -0.28 -0.04 3.20 2.80 1bzgA15 HIS 9 HD2 -0.04 0.02 -0.00 -0.04 6.97 6.91 1bzgA15 HIS 9 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 1bzgA15 ASP 10 H 0.00 0.20 -1.22 -0.55 8.40 6.83 1bzgA15 ASP 10 HA -0.07 -0.14 0.30 -0.75 4.63 3.97 1bzgA15 ASP 10 HB2 -0.05 0.09 0.01 -0.04 2.71 2.73 1bzgA15 ASP 10 HB3 -0.09 0.15 -0.34 -0.04 2.70 2.37 1bzgA15 LYS 11 H -0.10 -0.01 -0.06 -0.55 8.42 7.70 1bzgA15 LYS 11 HA -0.27 0.16 0.31 -0.75 4.32 3.76 1bzgA15 LYS 11 HB2 0.05 0.03 0.09 -0.04 1.87 2.00 1bzgA15 LYS 11 HB3 -0.02 -0.15 0.08 -0.04 1.79 1.66 1bzgA15 LYS 11 HG2 -0.01 0.10 0.11 -0.04 1.46 1.61 1bzgA15 LYS 11 HG3 0.03 0.02 0.03 -0.04 1.46 1.51 1bzgA15 LYS 11 HD2 -0.02 -0.13 -0.23 -0.04 1.69 1.26 1bzgA15 LYS 11 HD3 -0.01 0.04 -0.10 -0.04 1.68 1.57 1bzgA15 LYS 11 HE2 0.00 0.03 -0.03 -0.04 2.99 2.96 1bzgA15 LYS 11 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1bzgA15 GLY 12 H -0.09 -0.31 -0.68 -0.55 8.43 6.81 1bzgA15 GLY 12 HA2 -0.06 0.19 0.40 -0.51 4.01 4.03 1bzgA15 GLY 12 HA3 -0.05 -0.03 0.31 -0.51 4.01 3.73 1bzgA15 LYS 13 H -0.06 -0.13 0.04 -0.55 8.42 7.72 1bzgA15 LYS 13 HA -0.05 -0.08 0.45 -0.75 4.32 3.89 1bzgA15 LYS 13 HB2 -0.05 0.29 -0.47 -0.04 1.87 1.60 1bzgA15 LYS 13 HB3 -0.04 0.04 0.01 -0.04 1.79 1.76 1bzgA15 LYS 13 HG2 -0.05 -0.22 0.02 -0.04 1.46 1.17 1bzgA15 LYS 13 HG3 -0.04 0.15 -0.02 -0.04 1.46 1.52 1bzgA15 LYS 13 HD2 -0.03 0.05 0.06 -0.04 1.69 1.73 1bzgA15 LYS 13 HD3 -0.04 -0.14 0.15 -0.04 1.68 1.61 1bzgA15 LYS 13 HE2 -0.02 -0.10 0.14 -0.04 2.99 2.96 1bzgA15 LYS 13 HE3 -0.02 0.17 0.09 -0.04 2.99 3.19 1bzgA15 SER 14 H -0.06 0.16 0.15 -0.55 8.46 8.16 1bzgA15 SER 14 HA -0.09 -0.05 0.34 -0.75 4.49 3.92 1bzgA15 SER 14 HB2 -0.08 0.19 0.11 -0.04 3.95 4.12 1bzgA15 SER 14 HB3 -0.10 -0.01 0.11 -0.04 3.93 3.89 1bzgA15 ILE 15 H -0.07 -0.09 -0.78 -0.55 8.25 6.76 1bzgA15 ILE 15 HA -0.07 0.32 0.59 -0.75 4.18 4.26 1bzgA15 ILE 15 HB -0.04 0.04 -0.08 -0.04 1.89 1.76 1bzgA15 ILE 15 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.28 1bzgA15 ILE 15 HG13 -0.05 0.10 -0.91 -0.04 1.21 0.30 1bzgA15 ILE 15 HG23 -0.03 0.11 -0.01 -0.04 0.93 0.95 1bzgA15 ILE 15 HD13 -0.04 0.01 -0.00 -0.04 0.88 0.81 1bzgA15 GLN 16 H -0.07 0.02 0.00 -0.55 8.47 7.88 1bzgA15 GLN 16 HA -0.06 0.18 0.35 -0.75 4.36 4.08 1bzgA15 GLN 16 HB2 -0.07 -0.06 0.02 -0.04 2.15 1.99 1bzgA15 GLN 16 HB3 -0.06 0.09 0.06 -0.04 2.02 2.07 1bzgA15 GLN 16 HG2 -0.04 0.01 0.01 -0.04 2.40 2.34 1bzgA15 GLN 16 HG3 -0.04 -0.04 0.04 -0.04 2.39 2.31 1bzgA15 GLN 16 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1bzgA15 GLN 16 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.68 1bzgA15 ASP 17 H -0.12 -0.18 -1.05 -0.55 8.40 6.50 1bzgA15 ASP 17 HA -0.26 0.13 0.69 -0.75 4.63 4.44 1bzgA15 ASP 17 HB2 -0.14 0.07 0.08 -0.04 2.71 2.67 1bzgA15 ASP 17 HB3 -0.17 0.07 0.04 -0.04 2.70 2.60 1bzgA15 LEU 18 H -0.18 0.30 -0.39 -0.55 8.37 7.56 1bzgA15 LEU 18 HA -0.51 0.00 0.37 -0.75 4.35 3.47 1bzgA15 LEU 18 HB2 -0.18 -0.02 0.14 -0.04 1.64 1.54 1bzgA15 LEU 18 HB3 -0.13 0.15 0.35 -0.04 1.64 1.96 1bzgA15 LEU 18 HG -0.13 -0.03 -0.00 -0.04 1.64 1.44 1bzgA15 LEU 18 HD13 0.13 -0.02 -0.28 -0.04 0.93 0.72 1bzgA15 LEU 18 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.89 1bzgA15 ARG 19 H -0.23 0.13 -1.04 -0.55 8.46 6.77 1bzgA15 ARG 19 HA 0.01 0.10 0.37 -0.75 4.34 4.06 1bzgA15 ARG 19 HB2 -0.01 0.00 0.02 -0.04 1.90 1.87 1bzgA15 ARG 19 HB3 -0.13 0.27 0.01 -0.04 1.80 1.91 1bzgA15 ARG 19 HG2 0.09 -0.03 -0.41 -0.04 1.67 1.28 1bzgA15 ARG 19 HG3 0.20 -0.00 -0.05 -0.04 1.67 1.77 1bzgA15 ARG 19 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.18 1bzgA15 ARG 19 HD3 0.23 -0.02 -0.02 -0.04 3.22 3.38 1bzgA15 ARG 20 H -0.37 0.13 0.03 -0.55 8.46 7.70 1bzgA15 ARG 20 HA -0.67 0.02 0.55 -0.75 4.34 3.48 1bzgA15 ARG 20 HB2 -0.74 -0.01 0.12 -0.04 1.90 1.24 1bzgA15 ARG 20 HB3 -0.79 0.03 0.21 -0.04 1.80 1.20 1bzgA15 ARG 20 HG2 -0.30 -0.00 0.25 -0.04 1.67 1.58 1bzgA15 ARG 20 HG3 -0.23 0.05 -0.24 -0.04 1.67 1.21 1bzgA15 ARG 20 HD2 -0.30 0.01 0.03 -0.04 3.22 2.92 1bzgA15 ARG 20 HD3 -0.19 -0.08 0.02 -0.04 3.22 2.93 1bzgA15 ARG 21 H -0.36 1.22 -0.10 -0.55 8.46 8.66 1bzgA15 ARG 21 HA -0.08 -0.03 0.32 -0.75 4.34 3.80 1bzgA15 ARG 21 HB2 -0.59 0.04 0.06 -0.04 1.90 1.38 1bzgA15 ARG 21 HB3 -0.31 0.02 -0.02 -0.04 1.80 1.45 1bzgA15 ARG 21 HG2 -0.10 0.01 0.00 -0.04 1.67 1.54 1bzgA15 ARG 21 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.56 1bzgA15 ARG 21 HD2 -0.11 -0.04 -0.06 -0.04 3.22 2.97 1bzgA15 ARG 21 HD3 -0.20 -0.02 -0.13 -0.04 3.22 2.82 1bzgA15 PHE 22 H -0.30 0.20 -0.97 -0.55 8.34 6.72 1bzgA15 PHE 22 HA 0.21 0.07 0.69 -0.75 4.62 4.84 1bzgA15 PHE 22 HB2 0.05 0.14 0.15 -0.04 3.15 3.46 1bzgA15 PHE 22 HB3 0.05 -0.07 0.03 -0.04 3.06 3.03 1bzgA15 PHE 22 HD2 0.05 -0.02 -0.24 -0.04 7.28 7.03 1bzgA15 PHE 22 HE2 0.01 -0.07 -0.07 -0.04 7.38 7.21 1bzgA15 PHE 22 HZ -0.00 -0.06 0.01 -0.04 7.32 7.22 1bzgA15 PHE 23 H 0.28 0.29 0.22 -0.55 8.34 8.58 1bzgA15 PHE 23 HA 0.08 -0.02 0.36 -0.75 4.62 4.28 1bzgA15 PHE 23 HB2 0.02 0.27 0.37 -0.04 3.15 3.77 1bzgA15 PHE 23 HB3 0.04 -0.04 0.11 -0.04 3.06 3.13 1bzgA15 PHE 23 HD2 0.02 0.08 -0.05 -0.04 7.28 7.28 1bzgA15 PHE 23 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1bzgA15 PHE 23 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1bzgA15 LEU 24 H 0.27 0.18 -0.09 -0.55 8.37 8.18 1bzgA15 LEU 24 HA 0.09 -0.02 0.43 -0.75 4.35 4.10 1bzgA15 LEU 24 HB2 0.09 0.02 0.05 -0.04 1.64 1.75 1bzgA15 LEU 24 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 1bzgA15 LEU 24 HG 0.14 -0.08 0.02 -0.04 1.64 1.68 1bzgA15 LEU 24 HD13 0.08 0.00 0.00 -0.04 0.93 0.97 1bzgA15 LEU 24 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1bzgA15 HIS 25 H 0.27 0.01 -0.28 -0.55 8.41 7.86 1bzgA15 HIS 25 HA 0.09 -0.07 0.34 -0.75 4.63 4.23 1bzgA15 HIS 25 HB2 0.24 0.08 0.27 -0.04 3.26 3.80 1bzgA15 HIS 25 HB3 0.20 -0.01 0.08 -0.04 3.20 3.43 1bzgA15 HIS 25 HD2 0.04 0.07 0.11 -0.04 6.97 7.15 1bzgA15 HIS 25 HE1 0.05 -0.05 0.01 -0.04 7.75 7.72 1bzgA15 HIS 26 H 0.35 0.93 -0.34 -0.55 8.41 8.80 1bzgA15 HIS 26 HA 0.03 -0.07 0.50 -0.75 4.63 4.33 1bzgA15 HIS 26 HB2 0.14 -0.00 -0.01 -0.04 3.26 3.34 1bzgA15 HIS 26 HB3 0.03 -0.07 0.12 -0.04 3.20 3.23 1bzgA15 HIS 26 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.82 1bzgA15 HIS 26 HE1 -0.03 -0.15 -0.12 -0.04 7.75 7.40 1bzgA15 LEU 27 H 0.12 0.26 0.13 -0.55 8.37 8.34 1bzgA15 LEU 27 HA -0.06 0.01 0.38 -0.75 4.35 3.92 1bzgA15 LEU 27 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1bzgA15 LEU 27 HB3 -0.03 -0.18 0.20 -0.04 1.64 1.59 1bzgA15 LEU 27 HG 0.00 0.21 0.17 -0.04 1.64 1.98 1bzgA15 LEU 27 HD13 -0.09 -0.04 0.01 -0.04 0.93 0.76 1bzgA15 LEU 27 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 1bzgA15 ILE 28 H -0.02 0.00 0.10 -0.55 8.25 7.78 1bzgA15 ILE 28 HA -0.01 -0.10 0.42 -0.75 4.18 3.73 1bzgA15 ILE 28 HB 0.02 0.47 0.09 -0.04 1.89 2.42 1bzgA15 ILE 28 HG12 0.00 -0.08 0.00 -0.04 1.49 1.37 1bzgA15 ILE 28 HG13 0.01 -0.10 -0.20 -0.04 1.21 0.87 1bzgA15 ILE 28 HG23 -0.00 -0.05 -0.08 -0.04 0.93 0.76 1bzgA15 ILE 28 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1bzgA15 ALA 29 H -0.01 1.32 0.16 -0.55 8.40 9.32 1bzgA15 ALA 29 HA -0.05 0.01 0.63 -0.75 4.34 4.18 1bzgA15 ALA 29 HB3 -0.00 -0.04 -0.01 -0.04 1.41 1.31 1bzgA15 GLU 30 H -0.07 -0.01 0.09 -0.55 8.60 8.06 1bzgA15 GLU 30 HA -0.15 -0.14 0.41 -0.75 4.29 3.65 1bzgA15 GLU 30 HB2 -0.15 0.32 0.32 -0.04 2.09 2.54 1bzgA15 GLU 30 HB3 -0.09 -0.15 0.07 -0.04 1.99 1.78 1bzgA15 GLU 30 HG2 -0.02 -0.12 -0.06 -0.04 2.34 2.11 1bzgA15 GLU 30 HG3 -0.00 0.11 -0.67 -0.04 2.34 1.73 1bzgA15 ILE 31 H -0.79 0.08 0.01 -0.55 8.25 7.00 1bzgA15 ILE 31 HA -0.40 0.29 0.76 -0.75 4.18 4.08 1bzgA15 ILE 31 HB -0.52 -0.04 0.05 -0.04 1.89 1.34 1bzgA15 ILE 31 HG12 -0.25 -0.15 -0.76 -0.04 1.49 0.28 1bzgA15 ILE 31 HG13 -0.15 -0.04 -0.16 -0.04 1.21 0.81 1bzgA15 ILE 31 HG23 -0.13 -0.01 0.08 -0.04 0.93 0.83 1bzgA15 ILE 31 HD13 -0.18 0.04 -0.18 -0.04 0.88 0.52 1bzgA15 HIS 32 H -0.31 0.14 -0.20 -0.55 8.41 7.49 1bzgA15 HIS 32 HA -0.00 0.01 0.30 -0.75 4.63 4.19 1bzgA15 HIS 32 HB2 -0.01 -0.04 0.19 -0.04 3.26 3.36 1bzgA15 HIS 32 HB3 -0.01 0.17 0.38 -0.04 3.20 3.69 1bzgA15 HIS 32 HD2 -0.02 0.08 -0.05 -0.04 6.97 6.93 1bzgA15 HIS 32 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.68 1bzgA15 THR 33 H 0.07 0.20 -0.03 -0.55 8.28 7.97 1bzgA15 THR 33 HA 0.06 0.16 0.64 -0.75 4.39 4.49 1bzgA15 THR 33 HB -0.01 0.06 0.22 -0.04 4.32 4.55 1bzgA15 THR 33 HG23 0.05 0.05 0.08 -0.04 1.22 1.36 1bzgA15 ALA 34 H 0.05 0.11 -0.08 -0.55 8.40 7.94 1bzgA15 ALA 34 HA -0.01 0.27 0.64 -0.75 4.34 4.49 1bzgA15 ALA 34 HB3 0.03 0.02 -0.03 -0.04 1.41 1.40