============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 2 0.900 -13.319 4.967 -7.862 -99.200 -91.000 HIS 16 0.900 11.228 8.522 0.282 -99.200 -91.000 PHE 53 1.000 1.162 0.965 2.169 -99.200 -91.000 HIS 54 0.900 -0.934 -1.209 9.841 -99.200 -91.000 PHE 55 1.000 -5.912 -4.994 3.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqkA4 ARG 9 H -0.01 0.18 0.08 -0.55 8.46 8.16 1oqkA4 ARG 9 HA 0.10 -0.15 0.24 -0.75 4.34 3.78 1oqkA4 ARG 9 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.84 1oqkA4 ARG 9 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 1oqkA4 ARG 9 HG2 -0.04 -0.03 0.09 -0.04 1.67 1.64 1oqkA4 ARG 9 HG3 -0.08 0.06 0.08 -0.04 1.67 1.69 1oqkA4 ARG 9 HD2 -0.03 0.02 0.01 -0.04 3.22 3.17 1oqkA4 ARG 9 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1oqkA4 HIS 10 H 0.19 0.03 0.06 -0.55 8.41 8.14 1oqkA4 HIS 10 HA -0.00 0.26 0.85 -0.75 4.63 4.98 1oqkA4 HIS 10 HB2 -0.00 -0.18 0.14 -0.04 3.26 3.19 1oqkA4 HIS 10 HB3 0.00 -0.07 -0.40 -0.04 3.20 2.69 1oqkA4 HIS 10 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 1oqkA4 HIS 10 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.63 1oqkA4 GLU 11 H 0.12 -0.03 0.13 -0.55 8.60 8.28 1oqkA4 GLU 11 HA 0.05 -0.12 0.58 -0.75 4.29 4.04 1oqkA4 GLU 11 HB2 0.03 -0.01 -0.18 -0.04 2.09 1.90 1oqkA4 GLU 11 HB3 0.03 0.03 -0.41 -0.04 1.99 1.61 1oqkA4 GLU 11 HG2 0.03 -0.15 0.12 -0.04 2.34 2.30 1oqkA4 GLU 11 HG3 0.03 -0.06 0.15 -0.04 2.34 2.41 1oqkA4 LEU 12 H 0.03 -0.39 0.61 -0.55 8.37 8.07 1oqkA4 LEU 12 HA 0.01 -0.16 0.47 -0.75 4.35 3.91 1oqkA4 LEU 12 HB2 0.01 -0.01 -0.57 -0.04 1.64 1.02 1oqkA4 LEU 12 HB3 -0.10 -0.12 -0.14 -0.04 1.64 1.24 1oqkA4 LEU 12 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 1oqkA4 LEU 12 HD13 -0.19 0.04 -0.19 -0.04 0.93 0.55 1oqkA4 LEU 12 HD23 -0.10 0.07 -0.03 -0.04 0.89 0.79 1oqkA4 ILE 13 H -0.13 0.10 0.04 -0.55 8.25 7.71 1oqkA4 ILE 13 HA -0.04 0.29 0.87 -0.75 4.18 4.54 1oqkA4 ILE 13 HB -0.08 -0.03 0.02 -0.04 1.89 1.76 1oqkA4 ILE 13 HG12 -0.05 -0.03 0.00 -0.04 1.49 1.37 1oqkA4 ILE 13 HG13 -0.05 0.02 -0.07 -0.04 1.21 1.07 1oqkA4 ILE 13 HG23 -0.15 -0.02 0.10 -0.04 0.93 0.83 1oqkA4 ILE 13 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.81 1oqkA4 GLY 14 H -0.02 0.39 -0.05 -0.55 8.43 8.21 1oqkA4 GLY 14 HA2 0.01 -0.12 0.34 -0.51 4.01 3.73 1oqkA4 GLY 14 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 1oqkA4 LEU 15 H -0.06 -0.08 -1.35 -0.55 8.37 6.33 1oqkA4 LEU 15 HA 0.01 0.17 0.83 -0.75 4.35 4.60 1oqkA4 LEU 15 HB2 -0.18 -0.09 -0.20 -0.04 1.64 1.13 1oqkA4 LEU 15 HB3 -0.03 0.08 -0.04 -0.04 1.64 1.60 1oqkA4 LEU 15 HG -0.23 0.01 -0.05 -0.04 1.64 1.33 1oqkA4 LEU 15 HD13 -1.07 -0.03 -0.08 -0.04 0.93 -0.29 1oqkA4 LEU 15 HD23 -0.09 -0.01 -0.26 -0.04 0.89 0.49 1oqkA4 SER 16 H 0.09 0.57 0.28 -0.55 8.46 8.85 1oqkA4 SER 16 HA 0.05 0.03 1.02 -0.75 4.49 4.83 1oqkA4 SER 16 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 1oqkA4 SER 16 HB3 0.04 0.04 0.12 -0.04 3.93 4.08 1oqkA4 VAL 17 H 0.05 0.54 0.45 -0.55 8.24 8.72 1oqkA4 VAL 17 HA 0.16 0.17 1.09 -0.75 4.13 4.79 1oqkA4 VAL 17 HB 0.00 0.14 -0.09 -0.04 2.12 2.14 1oqkA4 VAL 17 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 1oqkA4 VAL 17 HG23 0.18 -0.05 -0.31 -0.04 0.95 0.74 1oqkA4 ARG 18 H 0.03 0.29 0.15 -0.55 8.46 8.38 1oqkA4 ARG 18 HA -0.07 -0.01 0.86 -0.75 4.34 4.36 1oqkA4 ARG 18 HB2 -0.01 -0.01 -0.07 -0.04 1.90 1.77 1oqkA4 ARG 18 HB3 0.02 0.10 0.18 -0.04 1.80 2.06 1oqkA4 ARG 18 HG2 -0.10 0.02 -0.32 -0.04 1.67 1.24 1oqkA4 ARG 18 HG3 -0.06 0.00 -0.03 -0.04 1.67 1.54 1oqkA4 ARG 18 HD2 -0.07 0.02 -0.07 -0.04 3.22 3.05 1oqkA4 ARG 18 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 1oqkA4 ILE 19 H -0.16 0.33 0.00 -0.55 8.25 7.87 1oqkA4 ILE 19 HA -0.14 0.15 0.84 -0.75 4.18 4.28 1oqkA4 ILE 19 HB -0.16 0.14 0.08 -0.04 1.89 1.91 1oqkA4 ILE 19 HG12 -1.34 -0.08 -0.09 -0.04 1.49 -0.06 1oqkA4 ILE 19 HG13 -0.49 -0.04 -0.02 -0.04 1.21 0.62 1oqkA4 ILE 19 HG23 -0.05 -0.05 -0.05 -0.04 0.93 0.73 1oqkA4 ILE 19 HD13 -0.29 0.02 -0.08 -0.04 0.88 0.49 1oqkA4 ALA 20 H 0.03 0.38 0.30 -0.55 8.40 8.55 1oqkA4 ALA 20 HA -0.08 0.23 0.92 -0.75 4.34 4.66 1oqkA4 ALA 20 HB3 -0.16 0.01 0.01 -0.04 1.41 1.24 1oqkA4 ARG 21 H 0.05 0.19 0.26 -0.55 8.46 8.41 1oqkA4 ARG 21 HA 0.03 0.12 0.66 -0.75 4.34 4.39 1oqkA4 ARG 21 HB2 0.06 -0.14 0.07 -0.04 1.90 1.85 1oqkA4 ARG 21 HB3 0.04 0.08 0.04 -0.04 1.80 1.92 1oqkA4 ARG 21 HG2 0.02 0.14 0.13 -0.04 1.67 1.92 1oqkA4 ARG 21 HG3 0.02 -0.09 -0.60 -0.04 1.67 0.96 1oqkA4 ARG 21 HD2 0.04 -0.08 -0.04 -0.04 3.22 3.10 1oqkA4 ARG 21 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 1oqkA4 SER 22 H 0.04 0.26 0.17 -0.55 8.46 8.39 1oqkA4 SER 22 HA 0.08 0.21 0.99 -0.75 4.49 5.02 1oqkA4 SER 22 HB2 0.05 0.06 -0.25 -0.04 3.95 3.76 1oqkA4 SER 22 HB3 0.06 -0.05 0.01 -0.04 3.93 3.91 1oqkA4 VAL 23 H 0.01 0.17 0.11 -0.55 8.24 7.98 1oqkA4 VAL 23 HA 0.05 0.10 0.45 -0.75 4.13 3.98 1oqkA4 VAL 23 HB -0.02 0.05 0.10 -0.04 2.12 2.21 1oqkA4 VAL 23 HG13 -0.31 0.00 0.03 -0.04 0.97 0.65 1oqkA4 VAL 23 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.95 1oqkA4 HIS 24 H 0.03 0.06 -0.05 -0.55 8.41 7.90 1oqkA4 HIS 24 HA 0.02 0.19 0.76 -0.75 4.63 4.85 1oqkA4 HIS 24 HB2 0.03 0.01 0.07 -0.04 3.26 3.33 1oqkA4 HIS 24 HB3 0.02 -0.06 0.05 -0.04 3.20 3.16 1oqkA4 HIS 24 HD2 0.02 0.02 -0.00 -0.04 6.97 6.97 1oqkA4 HIS 24 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 1oqkA4 ARG 25 H 0.07 0.22 0.18 -0.55 8.46 8.37 1oqkA4 ARG 25 HA 0.04 0.14 0.45 -0.75 4.34 4.22 1oqkA4 ARG 25 HB2 0.02 -0.02 0.12 -0.04 1.90 1.97 1oqkA4 ARG 25 HB3 0.02 0.07 0.05 -0.04 1.80 1.90 1oqkA4 ARG 25 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 1oqkA4 ARG 25 HG3 0.02 0.04 0.04 -0.04 1.67 1.74 1oqkA4 ARG 25 HD2 0.06 -0.02 0.00 -0.04 3.22 3.21 1oqkA4 ARG 25 HD3 0.02 -0.04 0.13 -0.04 3.22 3.29 1oqkA4 ASP 26 H 0.06 0.03 -0.19 -0.55 8.40 7.75 1oqkA4 ASP 26 HA 0.02 0.18 0.46 -0.75 4.63 4.54 1oqkA4 ASP 26 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 1oqkA4 ASP 26 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1oqkA4 ILE 27 H 0.07 0.13 -0.69 -0.55 8.25 7.21 1oqkA4 ILE 27 HA 0.03 0.25 0.80 -0.75 4.18 4.51 1oqkA4 ILE 27 HB 0.05 0.01 0.09 -0.04 1.89 1.99 1oqkA4 ILE 27 HG12 0.11 -0.05 -0.04 -0.04 1.49 1.47 1oqkA4 ILE 27 HG13 0.06 0.01 -0.28 -0.04 1.21 0.95 1oqkA4 ILE 27 HG23 0.07 -0.03 -0.20 -0.04 0.93 0.73 1oqkA4 ILE 27 HD13 -0.01 -0.04 0.02 -0.04 0.88 0.81 1oqkA4 GLN 28 H 0.04 0.11 -0.17 -0.55 8.47 7.90 1oqkA4 GLN 28 HA 0.02 -0.01 0.52 -0.75 4.36 4.13 1oqkA4 GLN 28 HB2 0.04 0.11 0.00 -0.04 2.15 2.26 1oqkA4 GLN 28 HB3 0.02 0.08 0.10 -0.04 2.02 2.19 1oqkA4 GLN 28 HG2 0.01 0.13 -0.23 -0.04 2.40 2.27 1oqkA4 GLN 28 HG3 0.02 -0.30 0.07 -0.04 2.39 2.14 1oqkA4 GLN 28 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 1oqkA4 GLN 28 HE22 0.04 0.25 0.11 -0.04 7.69 8.05 1oqkA4 GLY 29 H -0.01 0.01 -0.23 -0.55 8.43 7.65 1oqkA4 GLY 29 HA2 -0.04 0.15 0.20 -0.51 4.01 3.81 1oqkA4 GLY 29 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 1oqkA4 ILE 30 H -0.04 0.06 -0.70 -0.55 8.25 7.02 1oqkA4 ILE 30 HA -0.03 0.14 0.84 -0.75 4.18 4.37 1oqkA4 ILE 30 HB -0.03 0.02 -0.10 -0.04 1.89 1.73 1oqkA4 ILE 30 HG12 -0.01 0.01 -0.24 -0.04 1.49 1.21 1oqkA4 ILE 30 HG13 -0.01 0.13 -0.64 -0.04 1.21 0.66 1oqkA4 ILE 30 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1oqkA4 ILE 30 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.69 1oqkA4 SER 31 H -0.04 0.15 0.17 -0.55 8.46 8.20 1oqkA4 SER 31 HA -0.09 -0.10 0.79 -0.75 4.49 4.34 1oqkA4 SER 31 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 1oqkA4 SER 31 HB3 -0.03 0.13 0.27 -0.04 3.93 4.27 1oqkA4 GLY 32 H -0.04 0.83 0.32 -0.55 8.43 8.99 1oqkA4 GLY 32 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1oqkA4 GLY 32 HA3 -0.01 0.14 0.40 -0.51 4.01 4.03 1oqkA4 ARG 33 H 0.02 0.16 0.03 -0.55 8.46 8.12 1oqkA4 ARG 33 HA 0.04 0.04 1.15 -0.75 4.34 4.82 1oqkA4 ARG 33 HB2 0.04 -0.16 0.18 -0.04 1.90 1.92 1oqkA4 ARG 33 HB3 0.04 0.18 0.57 -0.04 1.80 2.55 1oqkA4 ARG 33 HG2 0.04 -0.12 0.21 -0.04 1.67 1.76 1oqkA4 ARG 33 HG3 0.04 -0.00 0.26 -0.04 1.67 1.93 1oqkA4 ARG 33 HD2 0.02 -0.15 -0.47 -0.04 3.22 2.57 1oqkA4 ARG 33 HD3 0.02 -0.06 0.03 -0.04 3.22 3.17 1oqkA4 VAL 34 H 0.04 -0.20 0.49 -0.55 8.24 8.02 1oqkA4 VAL 34 HA 0.06 0.18 1.06 -0.75 4.13 4.66 1oqkA4 VAL 34 HB 0.03 -0.16 0.14 -0.04 2.12 2.09 1oqkA4 VAL 34 HG13 -0.00 0.01 -0.34 -0.04 0.97 0.59 1oqkA4 VAL 34 HG23 0.13 0.02 -0.15 -0.04 0.95 0.92 1oqkA4 VAL 35 H 0.02 0.72 0.45 -0.55 8.24 8.89 1oqkA4 VAL 35 HA -0.02 0.35 0.92 -0.75 4.13 4.63 1oqkA4 VAL 35 HB -0.00 -0.06 -0.31 -0.04 2.12 1.71 1oqkA4 VAL 35 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.79 1oqkA4 VAL 35 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 1oqkA4 ASP 36 H 0.00 0.41 0.35 -0.55 8.40 8.62 1oqkA4 ASP 36 HA -0.02 0.13 0.52 -0.75 4.63 4.50 1oqkA4 ASP 36 HB2 -0.02 0.18 -0.10 -0.04 2.71 2.73 1oqkA4 ASP 36 HB3 -0.01 -0.08 -0.09 -0.04 2.70 2.48 1oqkA4 GLU 37 H -0.02 0.20 0.18 -0.55 8.60 8.41 1oqkA4 GLU 37 HA -0.03 0.10 1.02 -0.75 4.29 4.63 1oqkA4 GLU 37 HB2 -0.03 0.01 0.09 -0.04 2.09 2.11 1oqkA4 GLU 37 HB3 -0.05 0.11 0.07 -0.04 1.99 2.08 1oqkA4 GLU 37 HG2 -0.03 -0.06 -0.07 -0.04 2.34 2.13 1oqkA4 GLU 37 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.28 1oqkA4 THR 38 H -0.03 0.66 0.47 -0.55 8.28 8.83 1oqkA4 THR 38 HA -0.02 0.21 0.96 -0.75 4.39 4.78 1oqkA4 THR 38 HB -0.02 -0.07 -0.02 -0.04 4.32 4.18 1oqkA4 THR 38 HG23 -0.01 -0.06 0.01 -0.04 1.22 1.12 1oqkA4 ARG 39 H -0.02 0.16 0.17 -0.55 8.46 8.22 1oqkA4 ARG 39 HA -0.02 0.13 0.43 -0.75 4.34 4.12 1oqkA4 ARG 39 HB2 -0.01 0.01 0.19 -0.04 1.90 2.05 1oqkA4 ARG 39 HB3 -0.01 -0.11 0.15 -0.04 1.80 1.79 1oqkA4 ARG 39 HG2 -0.02 0.03 -0.10 -0.04 1.67 1.54 1oqkA4 ARG 39 HG3 -0.02 0.10 0.17 -0.04 1.67 1.89 1oqkA4 ARG 39 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.17 1oqkA4 ARG 39 HD3 -0.01 -0.05 0.09 -0.04 3.22 3.21 1oqkA4 ASN 40 H -0.02 -0.02 -0.24 -0.55 8.53 7.70 1oqkA4 ASN 40 HA -0.04 0.25 0.88 -0.75 4.76 5.10 1oqkA4 ASN 40 HB2 -0.02 -0.04 0.19 -0.04 2.88 2.97 1oqkA4 ASN 40 HB3 -0.02 0.09 -0.08 -0.04 2.79 2.74 1oqkA4 ASN 40 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1oqkA4 ASN 40 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.72 1oqkA4 THR 41 H -0.03 0.43 -0.14 -0.55 8.28 7.99 1oqkA4 THR 41 HA -0.04 -0.16 0.66 -0.75 4.39 4.10 1oqkA4 THR 41 HB -0.00 -0.04 -0.08 -0.04 4.32 4.16 1oqkA4 THR 41 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 1oqkA4 LEU 42 H 0.01 0.35 0.08 -0.55 8.37 8.26 1oqkA4 LEU 42 HA -0.01 0.10 1.07 -0.75 4.35 4.76 1oqkA4 LEU 42 HB2 0.10 0.11 0.15 -0.04 1.64 1.95 1oqkA4 LEU 42 HB3 0.04 0.05 -0.00 -0.04 1.64 1.69 1oqkA4 LEU 42 HG -0.18 -0.15 -0.19 -0.04 1.64 1.07 1oqkA4 LEU 42 HD13 -0.64 0.01 -0.08 -0.04 0.93 0.19 1oqkA4 LEU 42 HD23 -0.10 0.04 -0.00 -0.04 0.89 0.78 1oqkA4 ARG 43 H 0.01 0.43 0.21 -0.55 8.46 8.55 1oqkA4 ARG 43 HA 0.03 0.02 0.71 -0.75 4.34 4.34 1oqkA4 ARG 43 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 1oqkA4 ARG 43 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 1oqkA4 ARG 43 HG2 0.01 0.05 -0.21 -0.04 1.67 1.48 1oqkA4 ARG 43 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.48 1oqkA4 ARG 43 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.07 1oqkA4 ARG 43 HD3 -0.00 0.02 -0.11 -0.04 3.22 3.08 1oqkA4 ILE 44 H 0.04 0.67 0.52 -0.55 8.25 8.93 1oqkA4 ILE 44 HA 0.06 -0.09 1.02 -0.75 4.18 4.42 1oqkA4 ILE 44 HB 0.05 0.19 0.19 -0.04 1.89 2.27 1oqkA4 ILE 44 HG12 0.09 0.02 -0.21 -0.04 1.49 1.36 1oqkA4 ILE 44 HG13 0.13 -0.02 -0.17 -0.04 1.21 1.10 1oqkA4 ILE 44 HG23 0.03 -0.11 -0.24 -0.04 0.93 0.56 1oqkA4 ILE 44 HD13 0.03 -0.03 -0.21 -0.04 0.88 0.63 1oqkA4 GLU 45 H 0.03 -0.12 -0.58 -0.55 8.60 7.38 1oqkA4 GLU 45 HA 0.03 0.22 1.01 -0.75 4.29 4.80 1oqkA4 GLU 45 HB2 -0.01 -0.10 -0.10 -0.04 2.09 1.83 1oqkA4 GLU 45 HB3 -0.00 0.36 -0.07 -0.04 1.99 2.24 1oqkA4 GLU 45 HG2 0.07 -0.16 -0.43 -0.04 2.34 1.77 1oqkA4 GLU 45 HG3 0.02 0.09 0.00 -0.04 2.34 2.41 1oqkA4 MET 46 H 0.05 0.71 0.17 -0.55 8.47 8.85 1oqkA4 MET 46 HA 0.05 0.09 0.85 -0.75 4.52 4.75 1oqkA4 MET 46 HB2 0.03 0.01 0.09 -0.04 2.15 2.25 1oqkA4 MET 46 HB3 0.03 -0.05 0.04 -0.04 2.03 2.00 1oqkA4 MET 46 HG2 0.02 -0.03 0.03 -0.04 2.63 2.61 1oqkA4 MET 46 HG3 0.03 0.09 -0.37 -0.04 2.56 2.27 1oqkA4 MET 46 HE3 0.02 0.03 -0.14 -0.04 2.10 1.97 1oqkA4 ASP 47 H 0.05 0.19 0.11 -0.55 8.40 8.21 1oqkA4 ASP 47 HA -0.08 0.11 0.35 -0.75 4.63 4.26 1oqkA4 ASP 47 HB2 -0.02 -0.09 0.18 -0.04 2.71 2.75 1oqkA4 ASP 47 HB3 -0.03 0.02 0.08 -0.04 2.70 2.73 1oqkA4 ASP 48 H 0.01 -0.04 -0.57 -0.55 8.40 7.25 1oqkA4 ASP 48 HA -0.02 0.09 0.34 -0.75 4.63 4.29 1oqkA4 ASP 48 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.69 1oqkA4 ASP 48 HB3 0.01 -0.06 -0.05 -0.04 2.70 2.57 1oqkA4 GLY 49 H 0.05 0.55 -0.45 -0.55 8.43 8.03 1oqkA4 GLY 49 HA2 0.11 0.02 0.26 -0.51 4.01 3.88 1oqkA4 GLY 49 HA3 0.04 0.15 0.79 -0.51 4.01 4.47 1oqkA4 ARG 50 H 0.05 0.11 0.09 -0.55 8.46 8.16 1oqkA4 ARG 50 HA 0.03 0.24 0.85 -0.75 4.34 4.70 1oqkA4 ARG 50 HB2 0.02 -0.12 0.02 -0.04 1.90 1.78 1oqkA4 ARG 50 HB3 0.02 0.03 0.03 -0.04 1.80 1.84 1oqkA4 ARG 50 HG2 0.01 0.09 -0.11 -0.04 1.67 1.62 1oqkA4 ARG 50 HG3 0.02 -0.03 -0.32 -0.04 1.67 1.29 1oqkA4 ARG 50 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1oqkA4 ARG 50 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16 1oqkA4 GLU 51 H 0.02 0.23 0.15 -0.55 8.60 8.46 1oqkA4 GLU 51 HA 0.02 0.28 0.85 -0.75 4.29 4.69 1oqkA4 GLU 51 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 1oqkA4 GLU 51 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.88 1oqkA4 GLU 51 HG2 0.01 0.02 -0.01 -0.04 2.34 2.33 1oqkA4 GLU 51 HG3 0.02 -0.03 -0.77 -0.04 2.34 1.52 1oqkA4 ILE 52 H 0.02 0.90 0.35 -0.55 8.25 8.98 1oqkA4 ILE 52 HA 0.02 0.08 0.67 -0.75 4.18 4.19 1oqkA4 ILE 52 HB 0.02 0.05 -0.12 -0.04 1.89 1.80 1oqkA4 ILE 52 HG12 0.03 0.25 0.02 -0.04 1.49 1.75 1oqkA4 ILE 52 HG13 0.02 -0.06 0.17 -0.04 1.21 1.30 1oqkA4 ILE 52 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1oqkA4 ILE 52 HD13 0.02 -0.00 0.01 -0.04 0.88 0.86 1oqkA4 THR 53 H 0.03 0.15 0.18 -0.55 8.28 8.09 1oqkA4 THR 53 HA 0.04 0.05 0.88 -0.75 4.39 4.60 1oqkA4 THR 53 HB 0.03 0.03 0.06 -0.04 4.32 4.40 1oqkA4 THR 53 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1oqkA4 VAL 54 H 0.06 0.33 0.15 -0.55 8.24 8.22 1oqkA4 VAL 54 HA 0.06 0.16 0.68 -0.75 4.13 4.27 1oqkA4 VAL 54 HB 0.20 -0.01 0.05 -0.04 2.12 2.32 1oqkA4 VAL 54 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 1oqkA4 VAL 54 HG23 0.05 0.06 -0.31 -0.04 0.95 0.72 1oqkA4 PRO 55 HA -0.03 -0.01 0.59 -0.51 4.44 4.48 1oqkA4 PRO 55 HB2 -0.15 -0.03 0.07 -0.04 2.28 2.13 1oqkA4 PRO 55 HB3 -0.09 0.11 0.16 -0.04 2.02 2.16 1oqkA4 PRO 55 HG2 -0.22 -0.04 0.13 -0.04 2.03 1.85 1oqkA4 PRO 55 HG3 -0.19 0.08 0.08 -0.04 2.03 1.95 1oqkA4 PRO 55 HD2 0.02 0.17 0.18 -0.04 3.68 4.00 1oqkA4 PRO 55 HD3 0.01 0.14 0.06 -0.04 3.65 3.81 1oqkA4 LYS 56 H -0.06 0.11 0.19 -0.55 8.42 8.11 1oqkA4 LYS 56 HA -0.03 0.18 0.76 -0.75 4.32 4.47 1oqkA4 LYS 56 HB2 -0.62 0.04 0.10 -0.04 1.87 1.35 1oqkA4 LYS 56 HB3 -0.36 0.06 -0.01 -0.04 1.79 1.43 1oqkA4 LYS 56 HG2 -0.19 0.04 -0.35 -0.04 1.46 0.93 1oqkA4 LYS 56 HG3 -0.28 0.02 -0.12 -0.04 1.46 1.04 1oqkA4 LYS 56 HD2 -0.11 -0.15 -0.39 -0.04 1.69 1.00 1oqkA4 LYS 56 HD3 -0.09 -0.10 -0.29 -0.04 1.68 1.16 1oqkA4 LYS 56 HE2 -0.09 0.04 -0.09 -0.04 2.99 2.80 1oqkA4 LYS 56 HE3 -0.06 -0.12 -0.24 -0.04 2.99 2.52 1oqkA4 GLY 57 H -0.06 0.09 -0.14 -0.55 8.43 7.77 1oqkA4 GLY 57 HA2 -0.05 0.04 0.28 -0.51 4.01 3.77 1oqkA4 GLY 57 HA3 -0.04 0.02 0.29 -0.51 4.01 3.77 1oqkA4 ILE 58 H -0.03 -0.07 -0.91 -0.55 8.25 6.69 1oqkA4 ILE 58 HA -0.00 0.20 0.33 -0.75 4.18 3.95 1oqkA4 ILE 58 HB -0.00 -0.13 0.06 -0.04 1.89 1.78 1oqkA4 ILE 58 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.38 1oqkA4 ILE 58 HG13 -0.01 0.38 -0.04 -0.04 1.21 1.51 1oqkA4 ILE 58 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 1oqkA4 ILE 58 HD13 -0.02 -0.01 -0.29 -0.04 0.88 0.52 1oqkA4 ALA 59 H 0.01 0.45 -0.26 -0.55 8.40 8.05 1oqkA4 ALA 59 HA 0.12 0.30 0.94 -0.75 4.34 4.95 1oqkA4 ALA 59 HB3 0.26 0.00 0.05 -0.04 1.41 1.68 1oqkA4 VAL 60 H 0.15 0.46 0.29 -0.55 8.24 8.58 1oqkA4 VAL 60 HA 0.15 -0.18 0.82 -0.75 4.13 4.16 1oqkA4 VAL 60 HB 0.22 0.15 0.18 -0.04 2.12 2.63 1oqkA4 VAL 60 HG13 0.09 -0.02 0.09 -0.04 0.97 1.08 1oqkA4 VAL 60 HG23 0.15 0.02 0.22 -0.04 0.95 1.30 1oqkA4 PHE 61 H 0.23 0.39 0.35 -0.55 8.34 8.77 1oqkA4 PHE 61 HA 0.14 0.16 0.94 -0.75 4.62 5.10 1oqkA4 PHE 61 HB2 0.04 -0.05 0.05 -0.04 3.15 3.15 1oqkA4 PHE 61 HB3 0.10 -0.02 -0.11 -0.04 3.06 2.99 1oqkA4 PHE 61 HD2 0.07 -0.06 -0.54 -0.04 7.28 6.70 1oqkA4 PHE 61 HE2 0.03 -0.01 -0.17 -0.04 7.38 7.18 1oqkA4 PHE 61 HZ 0.02 0.05 -0.18 -0.04 7.32 7.17 1oqkA4 HIS 62 H 0.16 0.22 0.10 -0.55 8.41 8.35 1oqkA4 HIS 62 HA -0.07 0.33 1.07 -0.75 4.63 5.20 1oqkA4 HIS 62 HB2 -0.03 0.20 0.24 -0.04 3.26 3.63 1oqkA4 HIS 62 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.12 1oqkA4 HIS 62 HD2 -0.04 -0.00 -0.07 -0.04 6.97 6.81 1oqkA4 HIS 62 HE1 0.02 -0.08 -0.10 -0.04 7.75 7.55 1oqkA4 PHE 63 H -0.29 0.41 0.22 -0.55 8.34 8.12 1oqkA4 PHE 63 HA 0.05 0.17 1.22 -0.75 4.62 5.31 1oqkA4 PHE 63 HB2 0.05 0.20 0.09 -0.04 3.15 3.45 1oqkA4 PHE 63 HB3 0.09 -0.15 -0.02 -0.04 3.06 2.94 1oqkA4 PHE 63 HD2 0.05 0.00 -0.37 -0.04 7.28 6.93 1oqkA4 PHE 63 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 1oqkA4 PHE 63 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 1oqkA4 ARG 64 H 0.20 0.32 0.25 -0.55 8.46 8.68 1oqkA4 ARG 64 HA 0.11 0.29 1.13 -0.75 4.34 5.10 1oqkA4 ARG 64 HB2 0.07 -0.08 0.05 -0.04 1.90 1.90 1oqkA4 ARG 64 HB3 0.06 0.07 0.04 -0.04 1.80 1.93 1oqkA4 ARG 64 HG2 0.03 0.00 -0.08 -0.04 1.67 1.58 1oqkA4 ARG 64 HG3 0.03 0.02 -0.07 -0.04 1.67 1.61 1oqkA4 ARG 64 HD2 0.03 0.02 -0.18 -0.04 3.22 3.06 1oqkA4 ARG 64 HD3 0.07 -0.19 -0.59 -0.04 3.22 2.47 1oqkA4 THR 65 H 0.11 0.68 0.35 -0.55 8.28 8.87 1oqkA4 THR 65 HA 0.09 0.27 0.98 -0.75 4.39 4.98 1oqkA4 THR 65 HB 0.08 -0.11 0.13 -0.04 4.32 4.38 1oqkA4 THR 65 HG23 0.05 -0.01 -0.00 -0.04 1.22 1.22 1oqkA4 PRO 66 HA 0.03 0.08 0.36 -0.51 4.44 4.39 1oqkA4 PRO 66 HB2 0.02 0.02 0.06 -0.04 2.28 2.33 1oqkA4 PRO 66 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 1oqkA4 PRO 66 HG2 0.02 0.10 0.16 -0.04 2.03 2.27 1oqkA4 PRO 66 HG3 0.02 0.01 0.14 -0.04 2.03 2.16 1oqkA4 PRO 66 HD2 0.03 0.11 0.28 -0.04 3.68 4.06 1oqkA4 PRO 66 HD3 0.04 0.19 0.35 -0.04 3.65 4.19 1oqkA4 GLN 67 H 0.03 0.06 -0.38 -0.55 8.47 7.64 1oqkA4 GLN 67 HA 0.02 0.08 0.36 -0.75 4.36 4.07 1oqkA4 GLN 67 HB2 0.03 -0.04 -0.07 -0.04 2.15 2.03 1oqkA4 GLN 67 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 1oqkA4 GLN 67 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1oqkA4 GLN 67 HG3 0.02 -0.05 0.02 -0.04 2.39 2.34 1oqkA4 GLN 67 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1oqkA4 GLN 67 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 1oqkA4 GLY 68 H 0.03 0.60 -0.40 -0.55 8.43 8.12 1oqkA4 GLY 68 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 1oqkA4 GLY 68 HA3 0.02 0.16 0.86 -0.51 4.01 4.54 1oqkA4 GLU 69 H 0.05 0.24 0.26 -0.55 8.60 8.60 1oqkA4 GLU 69 HA 0.02 0.25 0.94 -0.75 4.29 4.75 1oqkA4 GLU 69 HB2 0.07 -0.10 0.02 -0.04 2.09 2.04 1oqkA4 GLU 69 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 1oqkA4 GLU 69 HG2 0.02 0.12 -0.15 -0.04 2.34 2.30 1oqkA4 GLU 69 HG3 0.03 -0.09 -0.48 -0.04 2.34 1.77 1oqkA4 LEU 70 H -0.01 0.23 0.19 -0.55 8.37 8.24 1oqkA4 LEU 70 HA -0.04 0.23 1.01 -0.75 4.35 4.80 1oqkA4 LEU 70 HB2 -0.00 0.02 -0.13 -0.04 1.64 1.48 1oqkA4 LEU 70 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 1oqkA4 LEU 70 HG -0.05 -0.02 -0.31 -0.04 1.64 1.23 1oqkA4 LEU 70 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 1oqkA4 LEU 70 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.76 1oqkA4 VAL 71 H -0.34 0.56 0.25 -0.55 8.24 8.15 1oqkA4 VAL 71 HA -0.27 0.12 0.94 -0.75 4.13 4.17 1oqkA4 VAL 71 HB -2.51 -0.02 0.09 -0.04 2.12 -0.36 1oqkA4 VAL 71 HG13 -0.28 -0.02 -0.01 -0.04 0.97 0.62 1oqkA4 VAL 71 HG23 -0.05 0.00 -0.24 -0.04 0.95 0.63 1oqkA4 GLU 72 H -0.23 0.14 0.18 -0.55 8.60 8.15 1oqkA4 GLU 72 HA -0.54 0.19 0.91 -0.75 4.29 4.10 1oqkA4 GLU 72 HB2 -0.15 -0.01 0.10 -0.04 2.09 1.99 1oqkA4 GLU 72 HB3 -0.26 -0.00 0.05 -0.04 1.99 1.73 1oqkA4 GLU 72 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.27 1oqkA4 GLU 72 HG3 -0.07 0.04 -0.04 -0.04 2.34 2.23 1oqkA4 ILE 73 H -0.44 0.48 0.41 -0.55 8.25 8.14 1oqkA4 ILE 73 HA -0.06 0.12 0.80 -0.75 4.18 4.28 1oqkA4 ILE 73 HB 0.12 -0.07 0.15 -0.04 1.89 2.06 1oqkA4 ILE 73 HG12 0.07 0.09 -0.09 -0.04 1.49 1.53 1oqkA4 ILE 73 HG13 -0.06 -0.01 -0.70 -0.04 1.21 0.40 1oqkA4 ILE 73 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.70 1oqkA4 ILE 73 HD13 0.42 -0.02 -0.15 -0.04 0.88 1.09 1oqkA4 ASP 74 H -0.03 0.26 0.10 -0.55 8.40 8.18 1oqkA4 ASP 74 HA 0.02 0.13 1.04 -0.75 4.63 5.07 1oqkA4 ASP 74 HB2 -0.01 0.06 0.19 -0.04 2.71 2.91 1oqkA4 ASP 74 HB3 0.00 -0.06 0.08 -0.04 2.70 2.68 1oqkA4 GLY 75 H 0.05 0.23 -0.27 -0.55 8.43 7.90 1oqkA4 GLY 75 HA2 -0.10 0.11 0.43 -0.51 4.01 3.94 1oqkA4 GLY 75 HA3 -0.04 0.25 0.39 -0.51 4.01 4.11 1oqkA4 ARG 76 H 0.01 -0.00 -0.51 -0.55 8.46 7.40 1oqkA4 ARG 76 HA 0.00 0.14 0.60 -0.75 4.34 4.33 1oqkA4 ARG 76 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 1oqkA4 ARG 76 HB3 0.01 0.09 -0.00 -0.04 1.80 1.85 1oqkA4 ARG 76 HG2 0.02 0.04 -0.15 -0.04 1.67 1.55 1oqkA4 ARG 76 HG3 0.03 -0.12 -0.10 -0.04 1.67 1.44 1oqkA4 ARG 76 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 1oqkA4 ARG 76 HD3 0.03 0.01 -0.07 -0.04 3.22 3.15 1oqkA4 ALA 77 H -0.01 0.07 -0.16 -0.55 8.40 7.75 1oqkA4 ALA 77 HA -0.01 0.23 0.79 -0.75 4.34 4.60 1oqkA4 ALA 77 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1oqkA4 LEU 78 H -0.03 0.08 -0.43 -0.55 8.37 7.44 1oqkA4 LEU 78 HA -0.04 0.08 0.41 -0.75 4.35 4.05 1oqkA4 LEU 78 HB2 -0.07 0.14 0.09 -0.04 1.64 1.76 1oqkA4 LEU 78 HB3 -0.10 0.07 -0.07 -0.04 1.64 1.50 1oqkA4 LEU 78 HG -0.12 -0.06 -0.06 -0.04 1.64 1.35 1oqkA4 LEU 78 HD13 -0.07 -0.00 0.04 -0.04 0.93 0.86 1oqkA4 LEU 78 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 1oqkA4 VAL 79 H -0.03 0.10 -0.73 -0.55 8.24 7.04 1oqkA4 VAL 79 HA -0.04 -0.05 0.34 -0.75 4.13 3.63 1oqkA4 VAL 79 HB -0.02 -0.00 0.11 -0.04 2.12 2.17 1oqkA4 VAL 79 HG13 -0.02 -0.04 -0.07 -0.04 0.97 0.81 1oqkA4 VAL 79 HG23 -0.02 0.02 0.13 -0.04 0.95 1.04 1oqkA4 ALA 80 H -0.04 0.21 0.33 -0.55 8.40 8.36 1oqkA4 ALA 80 HA -0.02 -0.02 0.92 -0.75 4.34 4.46 1oqkA4 ALA 80 HB3 -0.03 0.03 0.17 -0.04 1.41 1.53 1oqkA4 ARG 81 H -0.01 0.07 0.19 -0.55 8.46 8.16 1oqkA4 ARG 81 HA -0.01 0.30 1.00 -0.75 4.34 4.88 1oqkA4 ARG 81 HB2 -0.01 0.09 -0.08 -0.04 1.90 1.86 1oqkA4 ARG 81 HB3 -0.01 -0.25 0.13 -0.04 1.80 1.63 1oqkA4 ARG 81 HG2 -0.01 -0.20 0.03 -0.04 1.67 1.46 1oqkA4 ARG 81 HG3 -0.01 0.09 0.08 -0.04 1.67 1.79 1oqkA4 ARG 81 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 1oqkA4 ARG 81 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1oqkA4 PRO 82 HA -0.01 0.31 0.31 -0.51 4.44 4.54 1oqkA4 PRO 82 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.21 1oqkA4 PRO 82 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1oqkA4 PRO 82 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 1oqkA4 PRO 82 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1oqkA4 PRO 82 HD2 -0.01 0.04 0.21 -0.04 3.68 3.87 1oqkA4 PRO 82 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 1oqkA4 GLU 83 H -0.01 -0.06 -0.33 -0.55 8.60 7.66 1oqkA4 GLU 83 HA -0.00 0.27 0.84 -0.75 4.29 4.64 1oqkA4 GLU 83 HB2 -0.00 -0.05 -0.03 -0.04 2.09 1.96 1oqkA4 GLU 83 HB3 -0.00 0.04 0.04 -0.04 1.99 2.02 1oqkA4 GLU 83 HG2 -0.00 -0.10 -0.17 -0.04 2.34 2.02 1oqkA4 GLU 83 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.25 1oqkA4 GLU 84 H -0.01 -0.14 -0.19 -0.55 8.60 7.72 1oqkA4 GLU 84 HA -0.01 0.17 0.67 -0.75 4.29 4.37 1oqkA4 GLU 84 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 1oqkA4 GLU 84 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.96 1oqkA4 GLU 84 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1oqkA4 GLU 84 HG3 -0.01 0.07 -0.16 -0.04 2.34 2.20 1oqkA4 ARG 85 H -0.01 0.17 0.07 -0.55 8.46 8.13 1oqkA4 ARG 85 HA -0.01 0.21 0.81 -0.75 4.34 4.60 1oqkA4 ARG 85 HB2 -0.01 0.06 -0.09 -0.04 1.90 1.82 1oqkA4 ARG 85 HB3 -0.01 -0.13 0.27 -0.04 1.80 1.88 1oqkA4 ARG 85 HG2 -0.01 -0.05 -0.16 -0.04 1.67 1.41 1oqkA4 ARG 85 HG3 -0.01 0.00 0.01 -0.04 1.67 1.64 1oqkA4 ARG 85 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1oqkA4 ARG 85 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1oqkA4 ILE 86 H -0.01 -0.05 0.13 -0.55 8.25 7.77 1oqkA4 ILE 86 HA -0.01 0.15 0.26 -0.75 4.18 3.82 1oqkA4 ILE 86 HB -0.02 -0.07 -0.08 -0.04 1.89 1.68 1oqkA4 ILE 86 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.44 1oqkA4 ILE 86 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.20 1oqkA4 ILE 86 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.86 1oqkA4 ILE 86 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83