============================================================================= 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 -17.254 2.505 6.780 -99.200 -91.000 HIS 9 0.900 -11.078 4.409 6.329 -99.200 -91.000 PHE 22 1.000 4.287 0.559 1.199 -99.200 -91.000 PHE 23 1.000 2.913 -4.273 -7.206 -99.200 -91.000 HIS 25 0.900 10.052 2.172 -0.608 -99.200 -91.000 HIS 26 0.900 9.015 -6.597 -0.439 -99.200 -91.000 HIS 32 0.900 12.512 1.684 10.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA21 ALA 1 HA 0.00 -0.06 0.14 -0.75 4.34 3.67 1bzgA21 ALA 1 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 1bzgA21 VAL 2 H 0.01 0.04 0.04 -0.55 8.24 7.78 1bzgA21 VAL 2 HA 0.01 -0.05 0.32 -0.75 4.13 3.66 1bzgA21 VAL 2 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1bzgA21 VAL 2 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 1bzgA21 VAL 2 HG23 0.02 0.01 -0.13 -0.04 0.95 0.80 1bzgA21 SER 3 H 0.03 -0.00 0.12 -0.55 8.46 8.06 1bzgA21 SER 3 HA 0.03 0.08 0.39 -0.75 4.49 4.24 1bzgA21 SER 3 HB2 0.08 -0.08 -0.06 -0.04 3.95 3.84 1bzgA21 SER 3 HB3 0.05 0.06 0.11 -0.04 3.93 4.11 1bzgA21 GLU 4 H 0.02 0.14 0.17 -0.55 8.60 8.38 1bzgA21 GLU 4 HA -0.01 0.09 0.33 -0.75 4.29 3.95 1bzgA21 GLU 4 HB2 -0.02 0.09 0.15 -0.04 2.09 2.27 1bzgA21 GLU 4 HB3 -0.02 -0.20 0.20 -0.04 1.99 1.93 1bzgA21 GLU 4 HG2 -0.10 0.04 -0.20 -0.04 2.34 2.04 1bzgA21 GLU 4 HG3 -0.05 0.02 0.01 -0.04 2.34 2.28 1bzgA21 HIS 5 H 0.07 0.05 -0.00 -0.55 8.41 7.98 1bzgA21 HIS 5 HA 0.02 0.05 0.35 -0.75 4.63 4.30 1bzgA21 HIS 5 HB2 -0.04 -0.01 0.16 -0.04 3.26 3.33 1bzgA21 HIS 5 HB3 0.06 -0.11 0.18 -0.04 3.20 3.30 1bzgA21 HIS 5 HD2 -0.04 0.00 0.05 -0.04 6.97 6.94 1bzgA21 HIS 5 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1bzgA21 GLN 6 H 0.30 0.06 -0.02 -0.55 8.47 8.26 1bzgA21 GLN 6 HA 0.18 -0.13 0.17 -0.75 4.36 3.83 1bzgA21 GLN 6 HB2 0.10 0.30 -0.53 -0.04 2.15 1.98 1bzgA21 GLN 6 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 1bzgA21 GLN 6 HG2 0.13 -0.00 0.03 -0.04 2.40 2.52 1bzgA21 GLN 6 HG3 0.07 0.10 0.01 -0.04 2.39 2.52 1bzgA21 GLN 6 HE21 0.02 0.21 -0.05 -0.04 6.97 7.11 1bzgA21 GLN 6 HE22 -0.01 -0.13 -0.19 -0.04 7.69 7.32 1bzgA21 LEU 7 H 0.03 -0.02 0.14 -0.55 8.37 7.97 1bzgA21 LEU 7 HA 0.01 -0.02 0.43 -0.75 4.35 4.02 1bzgA21 LEU 7 HB2 0.04 0.26 -0.03 -0.04 1.64 1.86 1bzgA21 LEU 7 HB3 0.02 0.04 0.11 -0.04 1.64 1.77 1bzgA21 LEU 7 HG 0.01 -0.19 0.14 -0.04 1.64 1.56 1bzgA21 LEU 7 HD13 0.01 0.04 0.03 -0.04 0.93 0.97 1bzgA21 LEU 7 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1bzgA21 LEU 8 H 0.08 0.38 0.41 -0.55 8.37 8.70 1bzgA21 LEU 8 HA 0.05 0.06 0.47 -0.75 4.35 4.18 1bzgA21 LEU 8 HB2 0.08 -0.00 0.14 -0.04 1.64 1.82 1bzgA21 LEU 8 HB3 0.20 0.05 0.18 -0.04 1.64 2.04 1bzgA21 LEU 8 HG 0.20 -0.02 -0.32 -0.04 1.64 1.47 1bzgA21 LEU 8 HD13 0.06 -0.00 0.05 -0.04 0.93 0.99 1bzgA21 LEU 8 HD23 0.18 -0.00 -0.00 -0.04 0.89 1.02 1bzgA21 HIS 9 H 0.23 0.78 -0.26 -0.55 8.41 8.61 1bzgA21 HIS 9 HA -0.02 0.18 0.37 -0.75 4.63 4.41 1bzgA21 HIS 9 HB2 -0.10 0.06 0.05 -0.04 3.26 3.23 1bzgA21 HIS 9 HB3 0.07 -0.17 0.05 -0.04 3.20 3.10 1bzgA21 HIS 9 HD2 0.02 -0.15 0.01 -0.04 6.97 6.80 1bzgA21 HIS 9 HE1 -0.03 0.07 0.02 -0.04 7.75 7.76 1bzgA21 ASP 10 H -0.01 0.38 -1.50 -0.55 8.40 6.73 1bzgA21 ASP 10 HA -0.08 -0.20 0.20 -0.75 4.63 3.79 1bzgA21 ASP 10 HB2 -0.05 0.16 0.03 -0.04 2.71 2.80 1bzgA21 ASP 10 HB3 -0.10 0.11 -0.26 -0.04 2.70 2.41 1bzgA21 LYS 11 H -0.23 -0.15 -0.44 -0.55 8.42 7.05 1bzgA21 LYS 11 HA -0.45 0.22 0.45 -0.75 4.32 3.79 1bzgA21 LYS 11 HB2 0.04 -0.01 0.06 -0.04 1.87 1.91 1bzgA21 LYS 11 HB3 0.00 -0.17 0.01 -0.04 1.79 1.60 1bzgA21 LYS 11 HG2 0.00 0.09 0.08 -0.04 1.46 1.59 1bzgA21 LYS 11 HG3 0.24 0.03 0.04 -0.04 1.46 1.73 1bzgA21 LYS 11 HD2 0.09 0.01 -0.02 -0.04 1.69 1.73 1bzgA21 LYS 11 HD3 0.04 -0.13 -0.11 -0.04 1.68 1.44 1bzgA21 LYS 11 HE2 0.02 0.00 -0.13 -0.04 2.99 2.84 1bzgA21 LYS 11 HE3 0.04 0.06 -0.01 -0.04 2.99 3.03 1bzgA21 GLY 12 H -0.08 -0.21 -0.31 -0.55 8.43 7.28 1bzgA21 GLY 12 HA2 -0.07 0.24 0.28 -0.51 4.01 3.95 1bzgA21 GLY 12 HA3 -0.04 0.01 0.23 -0.51 4.01 3.70 1bzgA21 LYS 13 H -0.07 0.13 -0.17 -0.55 8.42 7.75 1bzgA21 LYS 13 HA -0.04 -0.01 0.36 -0.75 4.32 3.87 1bzgA21 LYS 13 HB2 -0.06 0.01 -0.43 -0.04 1.87 1.35 1bzgA21 LYS 13 HB3 -0.06 0.05 0.19 -0.04 1.79 1.94 1bzgA21 LYS 13 HG2 -0.05 -0.05 0.09 -0.04 1.46 1.41 1bzgA21 LYS 13 HG3 -0.05 0.07 -0.03 -0.04 1.46 1.41 1bzgA21 LYS 13 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.61 1bzgA21 LYS 13 HD3 -0.04 0.04 0.01 -0.04 1.68 1.66 1bzgA21 LYS 13 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1bzgA21 LYS 13 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1bzgA21 SER 14 H -0.02 -0.09 -0.12 -0.55 8.46 7.69 1bzgA21 SER 14 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 1bzgA21 SER 14 HB2 -0.02 0.01 -0.36 -0.04 3.95 3.54 1bzgA21 SER 14 HB3 -0.03 0.01 0.29 -0.04 3.93 4.16 1bzgA21 ILE 15 H 0.00 0.12 0.01 -0.55 8.25 7.83 1bzgA21 ILE 15 HA -0.01 0.09 0.31 -0.75 4.18 3.83 1bzgA21 ILE 15 HB 0.02 -0.03 0.12 -0.04 1.89 1.95 1bzgA21 ILE 15 HG12 0.02 -0.03 0.01 -0.04 1.49 1.44 1bzgA21 ILE 15 HG13 0.03 0.02 0.00 -0.04 1.21 1.22 1bzgA21 ILE 15 HG23 0.04 0.03 -0.17 -0.04 0.93 0.79 1bzgA21 ILE 15 HD13 0.06 0.02 -0.02 -0.04 0.88 0.90 1bzgA21 GLN 16 H -0.01 -0.11 -0.94 -0.55 8.47 6.87 1bzgA21 GLN 16 HA 0.00 0.00 0.30 -0.75 4.36 3.92 1bzgA21 GLN 16 HB2 -0.04 0.17 0.08 -0.04 2.15 2.32 1bzgA21 GLN 16 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1bzgA21 GLN 16 HG2 -0.01 -0.24 -0.00 -0.04 2.40 2.11 1bzgA21 GLN 16 HG3 -0.01 0.05 0.04 -0.04 2.39 2.44 1bzgA21 GLN 16 HE21 0.01 -0.16 -0.01 -0.04 6.97 6.77 1bzgA21 GLN 16 HE22 0.02 0.07 -0.02 -0.04 7.69 7.72 1bzgA21 ASP 17 H -0.06 1.49 -0.16 -0.55 8.40 9.12 1bzgA21 ASP 17 HA -0.20 0.00 0.82 -0.75 4.63 4.50 1bzgA21 ASP 17 HB2 -0.09 0.42 0.24 -0.04 2.71 3.25 1bzgA21 ASP 17 HB3 -0.12 -0.10 0.02 -0.04 2.70 2.45 1bzgA21 LEU 18 H -0.07 0.28 0.09 -0.55 8.37 8.13 1bzgA21 LEU 18 HA -0.19 0.01 0.36 -0.75 4.35 3.78 1bzgA21 LEU 18 HB2 -0.01 -0.08 0.22 -0.04 1.64 1.73 1bzgA21 LEU 18 HB3 0.10 0.00 -0.01 -0.04 1.64 1.69 1bzgA21 LEU 18 HG 0.04 0.00 0.05 -0.04 1.64 1.69 1bzgA21 LEU 18 HD13 -0.05 0.00 0.09 -0.04 0.93 0.94 1bzgA21 LEU 18 HD23 -0.07 0.04 0.07 -0.04 0.89 0.89 1bzgA21 ARG 19 H -0.03 0.82 -0.77 -0.55 8.46 7.93 1bzgA21 ARG 19 HA 0.30 0.02 0.41 -0.75 4.34 4.31 1bzgA21 ARG 19 HB2 0.11 -0.08 -0.06 -0.04 1.90 1.82 1bzgA21 ARG 19 HB3 0.01 0.29 -0.01 -0.04 1.80 2.05 1bzgA21 ARG 19 HG2 0.19 0.02 -0.36 -0.04 1.67 1.48 1bzgA21 ARG 19 HG3 0.29 -0.07 -0.09 -0.04 1.67 1.76 1bzgA21 ARG 19 HD2 0.19 0.08 0.05 -0.04 3.22 3.50 1bzgA21 ARG 19 HD3 0.29 -0.03 -0.03 -0.04 3.22 3.41 1bzgA21 ARG 20 H -0.25 0.36 0.10 -0.55 8.46 8.12 1bzgA21 ARG 20 HA -0.70 -0.05 0.49 -0.75 4.34 3.33 1bzgA21 ARG 20 HB2 -0.74 -0.06 0.18 -0.04 1.90 1.24 1bzgA21 ARG 20 HB3 -0.80 0.06 0.27 -0.04 1.80 1.29 1bzgA21 ARG 20 HG2 -0.26 -0.01 0.28 -0.04 1.67 1.63 1bzgA21 ARG 20 HG3 -0.25 0.03 -0.27 -0.04 1.67 1.14 1bzgA21 ARG 20 HD2 -0.28 -0.02 0.05 -0.04 3.22 2.93 1bzgA21 ARG 20 HD3 -0.17 -0.02 0.01 -0.04 3.22 2.99 1bzgA21 ARG 21 H -0.31 0.42 -0.79 -0.55 8.46 7.23 1bzgA21 ARG 21 HA -0.21 0.04 0.48 -0.75 4.34 3.90 1bzgA21 ARG 21 HB2 -0.53 0.09 0.13 -0.04 1.90 1.55 1bzgA21 ARG 21 HB3 -0.99 -0.01 0.00 -0.04 1.80 0.76 1bzgA21 ARG 21 HG2 -0.27 -0.02 0.02 -0.04 1.67 1.36 1bzgA21 ARG 21 HG3 -0.21 -0.01 0.06 -0.04 1.67 1.47 1bzgA21 ARG 21 HD2 -0.14 -0.02 -0.06 -0.04 3.22 2.95 1bzgA21 ARG 21 HD3 -0.21 0.04 -0.14 -0.04 3.22 2.87 1bzgA21 PHE 22 H -0.30 0.40 -0.25 -0.55 8.34 7.64 1bzgA21 PHE 22 HA 0.13 0.08 0.68 -0.75 4.62 4.75 1bzgA21 PHE 22 HB2 0.06 0.12 0.12 -0.04 3.15 3.41 1bzgA21 PHE 22 HB3 0.07 -0.09 0.02 -0.04 3.06 3.01 1bzgA21 PHE 22 HD2 -0.13 -0.04 -0.02 -0.04 7.28 7.04 1bzgA21 PHE 22 HE2 -0.12 -0.05 -0.06 -0.04 7.38 7.11 1bzgA21 PHE 22 HZ -0.07 -0.02 -0.02 -0.04 7.32 7.17 1bzgA21 PHE 23 H 0.28 0.49 0.04 -0.55 8.34 8.59 1bzgA21 PHE 23 HA 0.11 0.00 0.29 -0.75 4.62 4.27 1bzgA21 PHE 23 HB2 0.02 0.34 0.29 -0.04 3.15 3.76 1bzgA21 PHE 23 HB3 0.04 -0.04 0.11 -0.04 3.06 3.13 1bzgA21 PHE 23 HD2 0.04 0.03 -0.06 -0.04 7.28 7.24 1bzgA21 PHE 23 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 1bzgA21 PHE 23 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 1bzgA21 LEU 24 H 0.27 0.23 -0.14 -0.55 8.37 8.19 1bzgA21 LEU 24 HA 0.07 0.05 0.42 -0.75 4.35 4.14 1bzgA21 LEU 24 HB2 0.11 0.03 0.02 -0.04 1.64 1.77 1bzgA21 LEU 24 HB3 0.06 0.03 -0.02 -0.04 1.64 1.66 1bzgA21 LEU 24 HG 0.15 -0.07 0.02 -0.04 1.64 1.70 1bzgA21 LEU 24 HD13 0.10 0.03 0.02 -0.04 0.93 1.04 1bzgA21 LEU 24 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 1bzgA21 HIS 25 H 0.28 0.08 -0.32 -0.55 8.41 7.91 1bzgA21 HIS 25 HA 0.12 -0.01 0.29 -0.75 4.63 4.27 1bzgA21 HIS 25 HB2 0.24 0.10 0.24 -0.04 3.26 3.81 1bzgA21 HIS 25 HB3 0.33 -0.03 0.05 -0.04 3.20 3.51 1bzgA21 HIS 25 HD2 0.13 -0.12 -0.05 -0.04 6.97 6.88 1bzgA21 HIS 25 HE1 0.10 -0.01 0.01 -0.04 7.75 7.80 1bzgA21 HIS 26 H 0.35 1.01 -0.42 -0.55 8.41 8.81 1bzgA21 HIS 26 HA 0.10 -0.06 0.53 -0.75 4.63 4.45 1bzgA21 HIS 26 HB2 0.16 -0.01 -0.05 -0.04 3.26 3.32 1bzgA21 HIS 26 HB3 0.05 0.07 0.01 -0.04 3.20 3.29 1bzgA21 HIS 26 HD2 0.06 -0.04 0.03 -0.04 6.97 6.98 1bzgA21 HIS 26 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1bzgA21 LEU 27 H 0.10 0.46 0.09 -0.55 8.37 8.47 1bzgA21 LEU 27 HA -0.08 0.05 0.56 -0.75 4.35 4.13 1bzgA21 LEU 27 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 1bzgA21 LEU 27 HB3 -0.04 -0.05 0.16 -0.04 1.64 1.67 1bzgA21 LEU 27 HG 0.00 0.08 0.09 -0.04 1.64 1.77 1bzgA21 LEU 27 HD13 -0.18 -0.05 -0.08 -0.04 0.93 0.59 1bzgA21 LEU 27 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 1bzgA21 ILE 28 H -0.00 0.21 -0.69 -0.55 8.25 7.23 1bzgA21 ILE 28 HA -0.03 0.13 0.89 -0.75 4.18 4.42 1bzgA21 ILE 28 HB -0.05 -0.07 -0.03 -0.04 1.89 1.70 1bzgA21 ILE 28 HG12 -0.06 0.16 0.07 -0.04 1.49 1.63 1bzgA21 ILE 28 HG13 -0.13 0.09 -0.17 -0.04 1.21 0.96 1bzgA21 ILE 28 HG23 -0.00 -0.10 -0.33 -0.04 0.93 0.46 1bzgA21 ILE 28 HD13 -0.24 -0.05 -0.16 -0.04 0.88 0.39 1bzgA21 ALA 29 H -0.04 0.31 -0.09 -0.55 8.40 8.03 1bzgA21 ALA 29 HA -0.04 -0.02 0.32 -0.75 4.34 3.84 1bzgA21 ALA 29 HB3 -0.04 -0.03 -0.02 -0.04 1.41 1.29 1bzgA21 GLU 30 H -0.03 0.13 0.20 -0.55 8.60 8.35 1bzgA21 GLU 30 HA 0.21 0.04 0.40 -0.75 4.29 4.18 1bzgA21 GLU 30 HB2 0.14 -0.09 0.05 -0.04 2.09 2.15 1bzgA21 GLU 30 HB3 0.20 0.05 0.18 -0.04 1.99 2.37 1bzgA21 GLU 30 HG2 0.00 -0.02 0.15 -0.04 2.34 2.43 1bzgA21 GLU 30 HG3 0.05 -0.06 -0.06 -0.04 2.34 2.24 1bzgA21 ILE 31 H 0.18 0.11 0.03 -0.55 8.25 8.02 1bzgA21 ILE 31 HA 0.08 0.08 0.69 -0.75 4.18 4.28 1bzgA21 ILE 31 HB 0.10 -0.04 0.08 -0.04 1.89 1.98 1bzgA21 ILE 31 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.49 1bzgA21 ILE 31 HG13 0.08 0.32 -0.09 -0.04 1.21 1.47 1bzgA21 ILE 31 HG23 0.04 0.03 -0.06 -0.04 0.93 0.89 1bzgA21 ILE 31 HD13 0.32 -0.04 0.07 -0.04 0.88 1.19 1bzgA21 HIS 32 H 0.13 0.15 0.03 -0.55 8.41 8.18 1bzgA21 HIS 32 HA 0.00 0.02 0.30 -0.75 4.63 4.20 1bzgA21 HIS 32 HB2 0.02 -0.04 -0.22 -0.04 3.26 2.98 1bzgA21 HIS 32 HB3 0.02 0.13 0.26 -0.04 3.20 3.57 1bzgA21 HIS 32 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1bzgA21 HIS 32 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1bzgA21 THR 33 H -0.03 0.06 -0.09 -0.55 8.28 7.67 1bzgA21 THR 33 HA -0.14 0.18 0.81 -0.75 4.39 4.48 1bzgA21 THR 33 HB -0.12 -0.03 0.06 -0.04 4.32 4.19 1bzgA21 THR 33 HG23 -0.61 0.01 -0.15 -0.04 1.22 0.43 1bzgA21 ALA 34 H -0.21 0.17 0.04 -0.55 8.40 7.86 1bzgA21 ALA 34 HA -0.22 0.07 0.17 -0.75 4.34 3.60 1bzgA21 ALA 34 HB3 -0.18 0.00 -0.18 -0.04 1.41 1.01