============================================================================= 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 -7.678 -8.347 -16.864 -99.200 -91.000 HIS 9 0.900 -10.335 -5.515 -13.915 -99.200 -91.000 PHE 22 1.000 3.679 -0.732 1.236 -99.200 -91.000 PHE 23 1.000 3.469 -4.188 -8.108 -99.200 -91.000 HIS 25 0.900 9.132 2.964 -1.050 -99.200 -91.000 HIS 26 0.900 8.486 -5.961 -0.492 -99.200 -91.000 HIS 32 0.900 10.613 4.967 2.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzgA19 ALA 1 HA -0.00 -0.02 0.16 -0.75 4.34 3.72 1bzgA19 ALA 1 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1bzgA19 VAL 2 H -0.00 0.10 0.08 -0.55 8.24 7.86 1bzgA19 VAL 2 HA -0.01 -0.02 0.36 -0.75 4.13 3.71 1bzgA19 VAL 2 HB -0.00 0.01 0.13 -0.04 2.12 2.21 1bzgA19 VAL 2 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 1bzgA19 VAL 2 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 1bzgA19 SER 3 H -0.01 0.11 0.21 -0.55 8.46 8.22 1bzgA19 SER 3 HA 0.01 0.23 0.90 -0.75 4.49 4.87 1bzgA19 SER 3 HB2 -0.00 0.14 0.03 -0.04 3.95 4.08 1bzgA19 SER 3 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 1bzgA19 GLU 4 H 0.03 0.14 0.14 -0.55 8.60 8.36 1bzgA19 GLU 4 HA 0.00 0.17 0.56 -0.75 4.29 4.27 1bzgA19 GLU 4 HB2 0.00 0.04 0.11 -0.04 2.09 2.21 1bzgA19 GLU 4 HB3 0.01 -0.12 0.21 -0.04 1.99 2.04 1bzgA19 GLU 4 HG2 -0.07 -0.01 -0.09 -0.04 2.34 2.14 1bzgA19 GLU 4 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.31 1bzgA19 HIS 5 H 0.11 0.07 0.11 -0.55 8.41 8.16 1bzgA19 HIS 5 HA 0.11 0.06 0.36 -0.75 4.63 4.40 1bzgA19 HIS 5 HB2 0.07 -0.04 0.14 -0.04 3.26 3.39 1bzgA19 HIS 5 HB3 0.17 0.00 -0.09 -0.04 3.20 3.25 1bzgA19 HIS 5 HD2 0.06 -0.00 0.04 -0.04 6.97 7.03 1bzgA19 HIS 5 HE1 -0.05 0.03 -0.01 -0.04 7.75 7.68 1bzgA19 GLN 6 H 0.03 -0.09 -0.78 -0.55 8.47 7.07 1bzgA19 GLN 6 HA -0.21 -0.05 0.28 -0.75 4.36 3.62 1bzgA19 GLN 6 HB2 -0.03 0.07 -0.04 -0.04 2.15 2.11 1bzgA19 GLN 6 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.98 1bzgA19 GLN 6 HG2 -0.11 -0.06 0.08 -0.04 2.40 2.26 1bzgA19 GLN 6 HG3 -0.10 -0.00 0.02 -0.04 2.39 2.26 1bzgA19 GLN 6 HE21 -0.04 -0.05 0.04 -0.04 6.97 6.88 1bzgA19 GLN 6 HE22 -0.03 0.04 0.02 -0.04 7.69 7.68 1bzgA19 LEU 7 H -0.02 0.10 0.14 -0.55 8.37 8.05 1bzgA19 LEU 7 HA 0.02 -0.01 0.43 -0.75 4.35 4.04 1bzgA19 LEU 7 HB2 0.02 0.15 -0.54 -0.04 1.64 1.22 1bzgA19 LEU 7 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 1bzgA19 LEU 7 HG 0.01 -0.07 0.07 -0.04 1.64 1.61 1bzgA19 LEU 7 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1bzgA19 LEU 7 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1bzgA19 LEU 8 H 0.13 1.10 -0.26 -0.55 8.37 8.79 1bzgA19 LEU 8 HA 0.06 0.02 0.40 -0.75 4.35 4.07 1bzgA19 LEU 8 HB2 0.04 -0.01 0.14 -0.04 1.64 1.77 1bzgA19 LEU 8 HB3 0.25 0.36 0.21 -0.04 1.64 2.42 1bzgA19 LEU 8 HG 0.06 -0.03 -0.22 -0.04 1.64 1.41 1bzgA19 LEU 8 HD13 0.00 -0.01 0.14 -0.04 0.93 1.02 1bzgA19 LEU 8 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.78 1bzgA19 HIS 9 H 0.39 0.08 -0.59 -0.55 8.41 7.74 1bzgA19 HIS 9 HA 0.02 0.17 0.52 -0.75 4.63 4.59 1bzgA19 HIS 9 HB2 0.01 -0.10 -0.03 -0.04 3.26 3.10 1bzgA19 HIS 9 HB3 -0.01 0.03 -0.02 -0.04 3.20 3.16 1bzgA19 HIS 9 HD2 0.13 0.09 -0.12 -0.04 6.97 7.03 1bzgA19 HIS 9 HE1 -0.20 0.01 -0.07 -0.04 7.75 7.44 1bzgA19 ASP 10 H 0.11 0.12 -0.30 -0.55 8.40 7.78 1bzgA19 ASP 10 HA 0.02 0.13 0.58 -0.75 4.63 4.60 1bzgA19 ASP 10 HB2 0.02 -0.01 0.09 -0.04 2.71 2.78 1bzgA19 ASP 10 HB3 0.03 0.09 0.18 -0.04 2.70 2.96 1bzgA19 LYS 11 H 0.01 0.27 -0.90 -0.55 8.42 7.26 1bzgA19 LYS 11 HA -0.03 0.02 0.43 -0.75 4.32 3.99 1bzgA19 LYS 11 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1bzgA19 LYS 11 HB3 -0.06 0.10 0.12 -0.04 1.79 1.90 1bzgA19 LYS 11 HG2 -0.04 -0.02 0.10 -0.04 1.46 1.46 1bzgA19 LYS 11 HG3 -0.15 -0.03 0.19 -0.04 1.46 1.42 1bzgA19 LYS 11 HD2 -0.07 0.08 0.19 -0.04 1.69 1.84 1bzgA19 LYS 11 HD3 -0.07 -0.24 0.01 -0.04 1.68 1.34 1bzgA19 LYS 11 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1bzgA19 LYS 11 HE3 -0.02 -0.09 0.04 -0.04 2.99 2.89 1bzgA19 GLY 12 H -0.04 0.46 -0.73 -0.55 8.43 7.57 1bzgA19 GLY 12 HA2 -0.11 -0.02 0.26 -0.51 4.01 3.63 1bzgA19 GLY 12 HA3 -0.08 0.17 0.20 -0.51 4.01 3.78 1bzgA19 LYS 13 H -0.04 0.32 0.15 -0.55 8.42 8.29 1bzgA19 LYS 13 HA -0.03 0.15 0.37 -0.75 4.32 4.05 1bzgA19 LYS 13 HB2 -0.03 -0.11 0.18 -0.04 1.87 1.87 1bzgA19 LYS 13 HB3 -0.02 0.09 0.22 -0.04 1.79 2.04 1bzgA19 LYS 13 HG2 -0.02 0.08 0.28 -0.04 1.46 1.76 1bzgA19 LYS 13 HG3 -0.01 0.03 0.16 -0.04 1.46 1.60 1bzgA19 LYS 13 HD2 -0.01 0.02 0.07 -0.04 1.69 1.74 1bzgA19 LYS 13 HD3 -0.02 0.03 0.07 -0.04 1.68 1.73 1bzgA19 LYS 13 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1bzgA19 LYS 13 HE3 -0.00 -0.08 0.13 -0.04 2.99 2.99 1bzgA19 SER 14 H -0.06 1.10 0.06 -0.55 8.46 9.01 1bzgA19 SER 14 HA -0.07 0.02 0.33 -0.75 4.49 4.02 1bzgA19 SER 14 HB2 -0.03 0.01 0.05 -0.04 3.95 3.93 1bzgA19 SER 14 HB3 -0.03 0.20 -0.36 -0.04 3.93 3.70 1bzgA19 ILE 15 H -0.10 -0.26 -0.35 -0.55 8.25 6.99 1bzgA19 ILE 15 HA -0.09 0.12 0.34 -0.75 4.18 3.80 1bzgA19 ILE 15 HB -0.04 0.01 -0.03 -0.04 1.89 1.79 1bzgA19 ILE 15 HG12 -0.03 0.32 -0.26 -0.04 1.49 1.49 1bzgA19 ILE 15 HG13 -0.05 -0.47 -1.22 -0.04 1.21 -0.57 1bzgA19 ILE 15 HG23 -0.02 0.00 0.18 -0.04 0.93 1.05 1bzgA19 ILE 15 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1bzgA19 GLN 16 H -0.06 0.30 -0.17 -0.55 8.47 8.00 1bzgA19 GLN 16 HA -0.06 0.17 0.28 -0.75 4.36 3.99 1bzgA19 GLN 16 HB2 -0.06 -0.40 0.06 -0.04 2.15 1.70 1bzgA19 GLN 16 HB3 -0.05 0.07 0.15 -0.04 2.02 2.15 1bzgA19 GLN 16 HG2 -0.03 -0.04 0.07 -0.04 2.40 2.36 1bzgA19 GLN 16 HG3 -0.03 0.00 0.18 -0.04 2.39 2.50 1bzgA19 GLN 16 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1bzgA19 GLN 16 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.67 1bzgA19 ASP 17 H -0.12 -0.39 -0.80 -0.55 8.40 6.55 1bzgA19 ASP 17 HA -0.21 0.33 0.81 -0.75 4.63 4.81 1bzgA19 ASP 17 HB2 -0.12 -0.11 0.15 -0.04 2.71 2.60 1bzgA19 ASP 17 HB3 -0.16 0.07 -0.04 -0.04 2.70 2.53 1bzgA19 LEU 18 H -0.19 -0.28 -0.18 -0.55 8.37 7.17 1bzgA19 LEU 18 HA -0.53 0.05 0.29 -0.75 4.35 3.41 1bzgA19 LEU 18 HB2 -0.18 -0.04 0.01 -0.04 1.64 1.39 1bzgA19 LEU 18 HB3 -0.22 0.14 0.07 -0.04 1.64 1.58 1bzgA19 LEU 18 HG -1.34 -0.00 0.03 -0.04 1.64 0.28 1bzgA19 LEU 18 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1bzgA19 LEU 18 HD23 0.15 0.01 -0.06 -0.04 0.89 0.96 1bzgA19 ARG 19 H -0.24 0.34 -0.95 -0.55 8.46 7.06 1bzgA19 ARG 19 HA -0.09 0.07 0.38 -0.75 4.34 3.95 1bzgA19 ARG 19 HB2 -0.04 -0.02 0.01 -0.04 1.90 1.81 1bzgA19 ARG 19 HB3 -0.11 0.27 0.02 -0.04 1.80 1.94 1bzgA19 ARG 19 HG2 0.08 -0.00 -0.35 -0.04 1.67 1.36 1bzgA19 ARG 19 HG3 0.13 -0.03 -0.05 -0.04 1.67 1.68 1bzgA19 ARG 19 HD2 0.00 0.07 0.05 -0.04 3.22 3.30 1bzgA19 ARG 19 HD3 0.14 -0.03 -0.01 -0.04 3.22 3.28 1bzgA19 ARG 20 H -0.27 0.20 0.05 -0.55 8.46 7.89 1bzgA19 ARG 20 HA -0.36 0.02 0.60 -0.75 4.34 3.85 1bzgA19 ARG 20 HB2 -1.02 -0.01 0.17 -0.04 1.90 0.99 1bzgA19 ARG 20 HB3 -0.57 0.11 0.28 -0.04 1.80 1.58 1bzgA19 ARG 20 HG2 -0.27 -0.01 0.11 -0.04 1.67 1.46 1bzgA19 ARG 20 HG3 -0.24 0.10 -0.12 -0.04 1.67 1.38 1bzgA19 ARG 20 HD2 -0.14 -0.01 -0.19 -0.04 3.22 2.84 1bzgA19 ARG 20 HD3 -0.28 -0.03 -0.00 -0.04 3.22 2.86 1bzgA19 ARG 21 H -0.31 1.21 -0.12 -0.55 8.46 8.69 1bzgA19 ARG 21 HA -0.11 0.01 0.34 -0.75 4.34 3.83 1bzgA19 ARG 21 HB2 -0.53 -0.05 0.05 -0.04 1.90 1.33 1bzgA19 ARG 21 HB3 -0.22 0.03 -0.04 -0.04 1.80 1.53 1bzgA19 ARG 21 HG2 -0.12 0.01 -0.04 -0.04 1.67 1.48 1bzgA19 ARG 21 HG3 -0.13 0.01 -0.02 -0.04 1.67 1.50 1bzgA19 ARG 21 HD2 -0.13 0.02 -0.12 -0.04 3.22 2.94 1bzgA19 ARG 21 HD3 -0.22 0.11 -0.56 -0.04 3.22 2.51 1bzgA19 PHE 22 H -0.24 0.25 -0.76 -0.55 8.34 7.04 1bzgA19 PHE 22 HA 0.17 0.05 0.57 -0.75 4.62 4.66 1bzgA19 PHE 22 HB2 0.04 0.16 0.12 -0.04 3.15 3.44 1bzgA19 PHE 22 HB3 0.13 -0.09 -0.04 -0.04 3.06 3.02 1bzgA19 PHE 22 HD2 0.04 -0.00 -0.33 -0.04 7.28 6.95 1bzgA19 PHE 22 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 1bzgA19 PHE 22 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.25 1bzgA19 PHE 23 H 0.28 0.24 0.00 -0.55 8.34 8.30 1bzgA19 PHE 23 HA 0.07 0.00 0.37 -0.75 4.62 4.31 1bzgA19 PHE 23 HB2 0.01 0.32 0.39 -0.04 3.15 3.82 1bzgA19 PHE 23 HB3 0.04 -0.08 0.15 -0.04 3.06 3.12 1bzgA19 PHE 23 HD2 0.01 0.06 -0.03 -0.04 7.28 7.28 1bzgA19 PHE 23 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 1bzgA19 PHE 23 HZ -0.00 -0.00 0.02 -0.04 7.32 7.29 1bzgA19 LEU 24 H 0.27 0.22 -0.09 -0.55 8.37 8.23 1bzgA19 LEU 24 HA 0.09 0.03 0.52 -0.75 4.35 4.23 1bzgA19 LEU 24 HB2 0.11 0.04 0.06 -0.04 1.64 1.81 1bzgA19 LEU 24 HB3 0.10 0.02 0.01 -0.04 1.64 1.73 1bzgA19 LEU 24 HG 0.11 -0.03 0.00 -0.04 1.64 1.68 1bzgA19 LEU 24 HD13 0.13 0.01 0.03 -0.04 0.93 1.07 1bzgA19 LEU 24 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1bzgA19 HIS 25 H 0.28 0.09 -0.31 -0.55 8.41 7.91 1bzgA19 HIS 25 HA 0.09 0.03 0.18 -0.75 4.63 4.18 1bzgA19 HIS 25 HB2 0.22 0.10 0.22 -0.04 3.26 3.76 1bzgA19 HIS 25 HB3 0.12 -0.08 -0.09 -0.04 3.20 3.11 1bzgA19 HIS 25 HD2 -0.06 -0.01 -0.02 -0.04 6.97 6.83 1bzgA19 HIS 25 HE1 -0.18 -0.02 0.00 -0.04 7.75 7.51 1bzgA19 HIS 26 H 0.33 0.77 -0.60 -0.55 8.41 8.36 1bzgA19 HIS 26 HA 0.04 0.06 0.48 -0.75 4.63 4.46 1bzgA19 HIS 26 HB2 0.16 0.06 -0.10 -0.04 3.26 3.34 1bzgA19 HIS 26 HB3 0.04 -0.04 0.06 -0.04 3.20 3.22 1bzgA19 HIS 26 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.89 1bzgA19 HIS 26 HE1 0.01 -0.07 0.01 -0.04 7.75 7.66 1bzgA19 LEU 27 H 0.12 0.37 0.13 -0.55 8.37 8.44 1bzgA19 LEU 27 HA -0.02 0.02 0.47 -0.75 4.35 4.06 1bzgA19 LEU 27 HB2 0.01 0.01 0.12 -0.04 1.64 1.73 1bzgA19 LEU 27 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.65 1bzgA19 LEU 27 HG 0.00 0.16 0.19 -0.04 1.64 1.95 1bzgA19 LEU 27 HD13 -0.11 -0.03 0.01 -0.04 0.93 0.76 1bzgA19 LEU 27 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1bzgA19 ILE 28 H 0.07 0.64 -0.33 -0.55 8.25 8.08 1bzgA19 ILE 28 HA 0.01 0.13 0.86 -0.75 4.18 4.43 1bzgA19 ILE 28 HB 0.08 0.01 0.09 -0.04 1.89 2.03 1bzgA19 ILE 28 HG12 0.04 -0.05 -0.15 -0.04 1.49 1.29 1bzgA19 ILE 28 HG13 0.04 -0.08 -0.02 -0.04 1.21 1.11 1bzgA19 ILE 28 HG23 0.03 -0.03 0.08 -0.04 0.93 0.97 1bzgA19 ILE 28 HD13 0.01 0.07 -0.15 -0.04 0.88 0.77 1bzgA19 ALA 29 H -0.03 0.43 -0.32 -0.55 8.40 7.94 1bzgA19 ALA 29 HA -0.06 -0.10 0.31 -0.75 4.34 3.74 1bzgA19 ALA 29 HB3 -0.12 -0.11 0.02 -0.04 1.41 1.17 1bzgA19 GLU 30 H -0.12 0.12 0.13 -0.55 8.60 8.17 1bzgA19 GLU 30 HA -0.08 0.03 0.43 -0.75 4.29 3.92 1bzgA19 GLU 30 HB2 -0.10 -0.08 -0.01 -0.04 2.09 1.86 1bzgA19 GLU 30 HB3 -0.19 0.28 0.23 -0.04 1.99 2.26 1bzgA19 GLU 30 HG2 -0.10 -0.01 -0.59 -0.04 2.34 1.61 1bzgA19 GLU 30 HG3 -0.09 -0.05 -0.08 -0.04 2.34 2.08 1bzgA19 ILE 31 H -0.07 0.17 0.09 -0.55 8.25 7.90 1bzgA19 ILE 31 HA -0.07 0.06 0.22 -0.75 4.18 3.64 1bzgA19 ILE 31 HB -0.07 0.16 -0.06 -0.04 1.89 1.89 1bzgA19 ILE 31 HG12 -0.05 -0.09 -0.24 -0.04 1.49 1.07 1bzgA19 ILE 31 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.04 1bzgA19 ILE 31 HG23 -0.04 -0.01 -0.00 -0.04 0.93 0.83 1bzgA19 ILE 31 HD13 -0.02 0.01 0.00 -0.04 0.88 0.83 1bzgA19 HIS 32 H -0.07 -0.01 -0.42 -0.55 8.41 7.37 1bzgA19 HIS 32 HA -0.14 -0.01 0.30 -0.75 4.63 4.02 1bzgA19 HIS 32 HB2 -0.42 -0.01 0.04 -0.04 3.26 2.83 1bzgA19 HIS 32 HB3 -0.05 0.02 0.09 -0.04 3.20 3.21 1bzgA19 HIS 32 HD2 0.06 0.02 -0.22 -0.04 6.97 6.79 1bzgA19 HIS 32 HE1 0.10 -0.00 0.00 -0.04 7.75 7.81 1bzgA19 THR 33 H -0.27 0.07 0.22 -0.55 8.28 7.74 1bzgA19 THR 33 HA -0.09 -0.08 0.43 -0.75 4.39 3.90 1bzgA19 THR 33 HB 0.10 0.20 0.07 -0.04 4.32 4.64 1bzgA19 THR 33 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1bzgA19 ALA 34 H -0.04 0.07 0.03 -0.55 8.40 7.91 1bzgA19 ALA 34 HA -0.02 0.12 0.15 -0.75 4.34 3.83 1bzgA19 ALA 34 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42