============================================================================= 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 -19.489 -2.410 10.152 -99.200 -91.000 HIS 9 0.900 -14.719 2.153 6.988 -99.200 -91.000 PHE 22 1.000 4.127 -0.613 1.299 -99.200 -91.000 PHE 23 1.000 3.121 -3.774 -8.051 -99.200 -91.000 HIS 25 0.900 9.071 3.358 -1.588 -99.200 -91.000 HIS 26 0.900 8.584 -5.705 -0.153 -99.200 -91.000 HIS 32 0.900 10.556 -6.681 6.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA16 ALA 1 HA 0.01 -0.09 0.21 -0.75 4.34 3.71 1bzgA16 ALA 1 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1bzgA16 VAL 2 H 0.01 0.03 0.08 -0.55 8.24 7.81 1bzgA16 VAL 2 HA 0.01 -0.05 0.37 -0.75 4.13 3.70 1bzgA16 VAL 2 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 1bzgA16 VAL 2 HG13 0.02 0.03 -0.01 -0.04 0.97 0.96 1bzgA16 VAL 2 HG23 0.02 -0.06 0.05 -0.04 0.95 0.92 1bzgA16 SER 3 H 0.01 -0.01 0.17 -0.55 8.46 8.09 1bzgA16 SER 3 HA 0.02 0.15 0.40 -0.75 4.49 4.30 1bzgA16 SER 3 HB2 0.04 -0.07 0.20 -0.04 3.95 4.09 1bzgA16 SER 3 HB3 0.02 0.07 0.18 -0.04 3.93 4.15 1bzgA16 GLU 4 H 0.04 0.04 0.21 -0.55 8.60 8.34 1bzgA16 GLU 4 HA 0.02 0.28 0.81 -0.75 4.29 4.64 1bzgA16 GLU 4 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 1bzgA16 GLU 4 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1bzgA16 GLU 4 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.19 1bzgA16 GLU 4 HG3 -0.00 0.05 0.08 -0.04 2.34 2.42 1bzgA16 HIS 5 H 0.11 -0.00 0.14 -0.55 8.41 8.11 1bzgA16 HIS 5 HA 0.03 0.06 0.37 -0.75 4.63 4.35 1bzgA16 HIS 5 HB2 -0.00 -0.04 0.15 -0.04 3.26 3.33 1bzgA16 HIS 5 HB3 0.01 -0.00 -0.07 -0.04 3.20 3.10 1bzgA16 HIS 5 HD2 0.08 -0.08 0.04 -0.04 6.97 6.96 1bzgA16 HIS 5 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 1bzgA16 GLN 6 H 0.12 -0.05 -0.98 -0.55 8.47 7.01 1bzgA16 GLN 6 HA 0.26 -0.08 0.22 -0.75 4.36 4.01 1bzgA16 GLN 6 HB2 0.07 0.12 -0.12 -0.04 2.15 2.18 1bzgA16 GLN 6 HB3 0.07 0.05 -0.05 -0.04 2.02 2.05 1bzgA16 GLN 6 HG2 0.13 -0.06 -0.03 -0.04 2.40 2.39 1bzgA16 GLN 6 HG3 0.07 0.05 -0.02 -0.04 2.39 2.45 1bzgA16 GLN 6 HE21 0.06 0.08 0.00 -0.04 6.97 7.07 1bzgA16 GLN 6 HE22 0.05 0.04 0.03 -0.04 7.69 7.77 1bzgA16 LEU 7 H 0.06 0.08 0.03 -0.55 8.37 7.99 1bzgA16 LEU 7 HA 0.00 0.08 0.29 -0.75 4.35 3.97 1bzgA16 LEU 7 HB2 0.03 -0.05 -0.46 -0.04 1.64 1.12 1bzgA16 LEU 7 HB3 0.02 0.04 0.24 -0.04 1.64 1.90 1bzgA16 LEU 7 HG 0.01 -0.02 0.02 -0.04 1.64 1.60 1bzgA16 LEU 7 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1bzgA16 LEU 7 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 1bzgA16 LEU 8 H 0.05 0.86 0.18 -0.55 8.37 8.91 1bzgA16 LEU 8 HA 0.03 -0.00 0.35 -0.75 4.35 3.97 1bzgA16 LEU 8 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 1bzgA16 LEU 8 HB3 0.03 0.16 0.23 -0.04 1.64 2.02 1bzgA16 LEU 8 HG 0.17 0.01 -0.37 -0.04 1.64 1.42 1bzgA16 LEU 8 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 1bzgA16 LEU 8 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.71 1bzgA16 HIS 9 H 0.26 1.29 -0.01 -0.55 8.41 9.40 1bzgA16 HIS 9 HA 0.11 -0.01 0.28 -0.75 4.63 4.26 1bzgA16 HIS 9 HB2 0.07 -0.05 -0.13 -0.04 3.26 3.12 1bzgA16 HIS 9 HB3 0.08 -0.04 -0.25 -0.04 3.20 2.95 1bzgA16 HIS 9 HD2 -0.02 0.01 -0.14 -0.04 6.97 6.78 1bzgA16 HIS 9 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 1bzgA16 ASP 10 H -0.31 -0.01 -0.36 -0.55 8.40 7.17 1bzgA16 ASP 10 HA -0.39 0.07 0.72 -0.75 4.63 4.27 1bzgA16 ASP 10 HB2 -0.77 -0.01 0.03 -0.04 2.71 1.92 1bzgA16 ASP 10 HB3 -0.23 0.00 0.15 -0.04 2.70 2.58 1bzgA16 LYS 11 H -0.08 0.45 -0.18 -0.55 8.42 8.05 1bzgA16 LYS 11 HA -0.02 0.19 0.36 -0.75 4.32 4.09 1bzgA16 LYS 11 HB2 -0.01 0.13 0.16 -0.04 1.87 2.12 1bzgA16 LYS 11 HB3 -0.02 -0.17 0.08 -0.04 1.79 1.63 1bzgA16 LYS 11 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1bzgA16 LYS 11 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1bzgA16 LYS 11 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1bzgA16 LYS 11 HD3 -0.01 -0.06 -0.19 -0.04 1.68 1.38 1bzgA16 LYS 11 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1bzgA16 LYS 11 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1bzgA16 GLY 12 H -0.07 -0.21 -0.40 -0.55 8.43 7.21 1bzgA16 GLY 12 HA2 -0.04 0.11 0.23 -0.51 4.01 3.80 1bzgA16 GLY 12 HA3 -0.02 0.09 0.56 -0.51 4.01 4.12 1bzgA16 LYS 13 H -0.07 -0.02 0.03 -0.55 8.42 7.80 1bzgA16 LYS 13 HA -0.04 -0.06 0.38 -0.75 4.32 3.84 1bzgA16 LYS 13 HB2 -0.05 0.07 -0.02 -0.04 1.87 1.83 1bzgA16 LYS 13 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 1bzgA16 LYS 13 HG2 -0.11 -0.06 0.13 -0.04 1.46 1.37 1bzgA16 LYS 13 HG3 -0.06 0.07 0.05 -0.04 1.46 1.48 1bzgA16 LYS 13 HD2 -0.03 -0.03 0.12 -0.04 1.69 1.70 1bzgA16 LYS 13 HD3 -0.05 -0.09 0.12 -0.04 1.68 1.62 1bzgA16 LYS 13 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 1bzgA16 LYS 13 HE3 -0.01 0.03 0.08 -0.04 2.99 3.04 1bzgA16 SER 14 H -0.04 0.14 0.20 -0.55 8.46 8.21 1bzgA16 SER 14 HA -0.07 -0.03 0.38 -0.75 4.49 4.03 1bzgA16 SER 14 HB2 -0.07 0.20 0.15 -0.04 3.95 4.18 1bzgA16 SER 14 HB3 -0.08 -0.01 0.14 -0.04 3.93 3.94 1bzgA16 ILE 15 H -0.04 -0.10 -0.37 -0.55 8.25 7.18 1bzgA16 ILE 15 HA -0.03 0.27 0.60 -0.75 4.18 4.27 1bzgA16 ILE 15 HB -0.01 -0.03 -0.04 -0.04 1.89 1.77 1bzgA16 ILE 15 HG12 -0.02 0.00 -0.36 -0.04 1.49 1.07 1bzgA16 ILE 15 HG13 -0.03 -0.07 -0.71 -0.04 1.21 0.35 1bzgA16 ILE 15 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1bzgA16 ILE 15 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 1bzgA16 GLN 16 H -0.03 0.09 0.04 -0.55 8.47 8.02 1bzgA16 GLN 16 HA -0.02 0.14 0.33 -0.75 4.36 4.05 1bzgA16 GLN 16 HB2 -0.05 -0.07 0.05 -0.04 2.15 2.04 1bzgA16 GLN 16 HB3 -0.04 0.07 0.05 -0.04 2.02 2.06 1bzgA16 GLN 16 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 1bzgA16 GLN 16 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1bzgA16 GLN 16 HE21 0.01 0.00 -0.01 -0.04 6.97 6.92 1bzgA16 GLN 16 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 1bzgA16 ASP 17 H -0.08 -0.16 -1.33 -0.55 8.40 6.28 1bzgA16 ASP 17 HA -0.20 0.11 0.64 -0.75 4.63 4.43 1bzgA16 ASP 17 HB2 -0.10 -0.21 0.05 -0.04 2.71 2.40 1bzgA16 ASP 17 HB3 -0.13 0.23 0.04 -0.04 2.70 2.80 1bzgA16 LEU 18 H -0.11 0.59 0.04 -0.55 8.37 8.34 1bzgA16 LEU 18 HA -0.37 -0.01 0.41 -0.75 4.35 3.63 1bzgA16 LEU 18 HB2 -0.04 0.09 0.42 -0.04 1.64 2.06 1bzgA16 LEU 18 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 1bzgA16 LEU 18 HG 0.03 -0.00 0.08 -0.04 1.64 1.71 1bzgA16 LEU 18 HD13 -0.25 -0.03 0.08 -0.04 0.93 0.69 1bzgA16 LEU 18 HD23 -0.10 0.02 0.09 -0.04 0.89 0.86 1bzgA16 ARG 19 H -0.08 0.32 -0.89 -0.55 8.46 7.25 1bzgA16 ARG 19 HA 0.20 0.07 0.41 -0.75 4.34 4.26 1bzgA16 ARG 19 HB2 0.07 -0.02 0.03 -0.04 1.90 1.94 1bzgA16 ARG 19 HB3 -0.03 0.22 0.02 -0.04 1.80 1.98 1bzgA16 ARG 19 HG2 0.06 0.01 -0.35 -0.04 1.67 1.34 1bzgA16 ARG 19 HG3 0.21 -0.03 -0.06 -0.04 1.67 1.75 1bzgA16 ARG 19 HD2 0.03 0.03 0.04 -0.04 3.22 3.29 1bzgA16 ARG 19 HD3 0.17 -0.02 -0.01 -0.04 3.22 3.31 1bzgA16 ARG 20 H -0.25 0.25 -0.02 -0.55 8.46 7.89 1bzgA16 ARG 20 HA -0.68 0.00 0.55 -0.75 4.34 3.46 1bzgA16 ARG 20 HB2 -1.05 -0.03 0.16 -0.04 1.90 0.94 1bzgA16 ARG 20 HB3 -0.69 0.04 0.21 -0.04 1.80 1.32 1bzgA16 ARG 20 HG2 -0.28 -0.11 0.08 -0.04 1.67 1.31 1bzgA16 ARG 20 HG3 -0.28 0.26 -0.16 -0.04 1.67 1.45 1bzgA16 ARG 20 HD2 -0.19 0.01 -0.15 -0.04 3.22 2.86 1bzgA16 ARG 20 HD3 -0.29 -0.03 0.02 -0.04 3.22 2.88 1bzgA16 ARG 21 H -0.33 0.43 -0.74 -0.55 8.46 7.27 1bzgA16 ARG 21 HA -0.26 0.03 0.50 -0.75 4.34 3.86 1bzgA16 ARG 21 HB2 -0.65 0.04 0.22 -0.04 1.90 1.46 1bzgA16 ARG 21 HB3 -0.77 -0.01 0.00 -0.04 1.80 0.98 1bzgA16 ARG 21 HG2 -0.25 -0.02 0.02 -0.04 1.67 1.37 1bzgA16 ARG 21 HG3 -0.24 -0.04 -0.11 -0.04 1.67 1.23 1bzgA16 ARG 21 HD2 -0.32 0.03 0.02 -0.04 3.22 2.91 1bzgA16 ARG 21 HD3 -0.17 -0.03 -0.02 -0.04 3.22 2.96 1bzgA16 PHE 22 H -0.36 0.35 -0.27 -0.55 8.34 7.51 1bzgA16 PHE 22 HA 0.16 0.07 0.56 -0.75 4.62 4.65 1bzgA16 PHE 22 HB2 0.01 0.12 0.12 -0.04 3.15 3.35 1bzgA16 PHE 22 HB3 0.04 -0.06 -0.05 -0.04 3.06 2.95 1bzgA16 PHE 22 HD2 0.06 -0.06 -0.10 -0.04 7.28 7.14 1bzgA16 PHE 22 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 1bzgA16 PHE 22 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1bzgA16 PHE 23 H 0.25 0.40 -0.09 -0.55 8.34 8.35 1bzgA16 PHE 23 HA 0.09 0.01 0.34 -0.75 4.62 4.31 1bzgA16 PHE 23 HB2 -0.01 0.33 0.23 -0.04 3.15 3.66 1bzgA16 PHE 23 HB3 0.03 -0.07 0.11 -0.04 3.06 3.09 1bzgA16 PHE 23 HD2 0.03 0.06 -0.03 -0.04 7.28 7.30 1bzgA16 PHE 23 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 1bzgA16 PHE 23 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 1bzgA16 LEU 24 H 0.25 0.20 -0.13 -0.55 8.37 8.15 1bzgA16 LEU 24 HA 0.09 0.04 0.59 -0.75 4.35 4.31 1bzgA16 LEU 24 HB2 0.13 0.04 0.09 -0.04 1.64 1.85 1bzgA16 LEU 24 HB3 0.13 -0.01 0.01 -0.04 1.64 1.73 1bzgA16 LEU 24 HG 0.05 -0.00 0.06 -0.04 1.64 1.71 1bzgA16 LEU 24 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.00 1bzgA16 LEU 24 HD23 0.06 0.01 0.02 -0.04 0.89 0.93 1bzgA16 HIS 25 H 0.30 0.06 -0.33 -0.55 8.41 7.90 1bzgA16 HIS 25 HA 0.12 -0.09 0.37 -0.75 4.63 4.27 1bzgA16 HIS 25 HB2 0.27 0.10 0.22 -0.04 3.26 3.81 1bzgA16 HIS 25 HB3 0.30 -0.06 -0.05 -0.04 3.20 3.34 1bzgA16 HIS 25 HD2 0.09 -0.05 -0.08 -0.04 6.97 6.88 1bzgA16 HIS 25 HE1 0.08 -0.02 0.00 -0.04 7.75 7.78 1bzgA16 HIS 26 H 0.35 0.79 -0.50 -0.55 8.41 8.51 1bzgA16 HIS 26 HA 0.07 -0.01 0.49 -0.75 4.63 4.43 1bzgA16 HIS 26 HB2 0.21 -0.02 -0.16 -0.04 3.26 3.25 1bzgA16 HIS 26 HB3 0.07 -0.11 0.07 -0.04 3.20 3.19 1bzgA16 HIS 26 HD2 0.03 -0.03 -0.06 -0.04 6.97 6.87 1bzgA16 HIS 26 HE1 0.01 -0.06 -0.05 -0.04 7.75 7.60 1bzgA16 LEU 27 H 0.13 0.20 0.06 -0.55 8.37 8.22 1bzgA16 LEU 27 HA -0.07 -0.03 0.36 -0.75 4.35 3.86 1bzgA16 LEU 27 HB2 -0.01 -0.12 0.19 -0.04 1.64 1.66 1bzgA16 LEU 27 HB3 -0.04 -0.04 0.08 -0.04 1.64 1.61 1bzgA16 LEU 27 HG -0.01 0.29 0.22 -0.04 1.64 2.10 1bzgA16 LEU 27 HD13 -0.11 -0.03 0.03 -0.04 0.93 0.78 1bzgA16 LEU 27 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 1bzgA16 ILE 28 H 0.03 0.04 -0.05 -0.55 8.25 7.73 1bzgA16 ILE 28 HA -0.01 -0.03 0.44 -0.75 4.18 3.84 1bzgA16 ILE 28 HB 0.06 0.17 0.25 -0.04 1.89 2.34 1bzgA16 ILE 28 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1bzgA16 ILE 28 HG13 0.01 -0.06 0.08 -0.04 1.21 1.20 1bzgA16 ILE 28 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 1bzgA16 ILE 28 HD13 0.04 -0.02 0.05 -0.04 0.88 0.90 1bzgA16 ALA 29 H 0.05 0.05 0.05 -0.55 8.40 8.01 1bzgA16 ALA 29 HA -0.04 -0.06 0.34 -0.75 4.34 3.82 1bzgA16 ALA 29 HB3 -0.14 -0.04 0.11 -0.04 1.41 1.30 1bzgA16 GLU 30 H -0.06 -0.01 0.06 -0.55 8.60 8.04 1bzgA16 GLU 30 HA -0.01 0.19 0.71 -0.75 4.29 4.43 1bzgA16 GLU 30 HB2 -0.05 -0.15 0.13 -0.04 2.09 1.97 1bzgA16 GLU 30 HB3 -0.08 0.33 -0.01 -0.04 1.99 2.19 1bzgA16 GLU 30 HG2 -0.04 -0.09 0.08 -0.04 2.34 2.25 1bzgA16 GLU 30 HG3 -0.03 -0.09 0.19 -0.04 2.34 2.37 1bzgA16 ILE 31 H 0.04 0.28 -0.02 -0.55 8.25 8.00 1bzgA16 ILE 31 HA 0.00 0.23 0.81 -0.75 4.18 4.46 1bzgA16 ILE 31 HB 0.01 -0.02 0.15 -0.04 1.89 2.00 1bzgA16 ILE 31 HG12 -0.06 0.08 -0.02 -0.04 1.49 1.45 1bzgA16 ILE 31 HG13 -0.06 0.00 -0.01 -0.04 1.21 1.10 1bzgA16 ILE 31 HG23 0.01 0.01 0.05 -0.04 0.93 0.95 1bzgA16 ILE 31 HD13 -0.10 0.00 -0.22 -0.04 0.88 0.53 1bzgA16 HIS 32 H 0.11 0.21 -0.49 -0.55 8.41 7.69 1bzgA16 HIS 32 HA -0.03 -0.00 0.31 -0.75 4.63 4.15 1bzgA16 HIS 32 HB2 -0.01 0.04 0.08 -0.04 3.26 3.33 1bzgA16 HIS 32 HB3 -0.02 0.02 0.19 -0.04 3.20 3.35 1bzgA16 HIS 32 HD2 0.06 0.00 -0.03 -0.04 6.97 6.95 1bzgA16 HIS 32 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1bzgA16 THR 33 H -0.10 0.35 0.33 -0.55 8.28 8.31 1bzgA16 THR 33 HA -0.09 0.17 0.83 -0.75 4.39 4.55 1bzgA16 THR 33 HB -0.03 0.02 0.18 -0.04 4.32 4.44 1bzgA16 THR 33 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 1bzgA16 ALA 34 H -0.25 0.16 -0.16 -0.55 8.40 7.60 1bzgA16 ALA 34 HA -0.10 0.17 0.43 -0.75 4.34 4.09 1bzgA16 ALA 34 HB3 -0.17 0.01 0.04 -0.04 1.41 1.25