============================================================================= 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 -12.622 6.853 -8.673 -99.200 -91.000 HIS 16 0.900 9.122 11.282 0.052 -99.200 -91.000 PHE 53 1.000 1.328 -0.191 2.499 -99.200 -91.000 HIS 54 0.900 -1.359 -2.406 10.136 -99.200 -91.000 PHE 55 1.000 -3.402 -2.429 1.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqkA6 ARG 9 H -0.07 -0.02 0.06 -0.55 8.46 7.89 1oqkA6 ARG 9 HA -0.22 -0.04 0.13 -0.75 4.34 3.46 1oqkA6 ARG 9 HB2 -0.10 -0.19 0.14 -0.04 1.90 1.71 1oqkA6 ARG 9 HB3 -0.08 0.02 0.07 -0.04 1.80 1.77 1oqkA6 ARG 9 HG2 -0.05 -0.06 -0.04 -0.04 1.67 1.47 1oqkA6 ARG 9 HG3 -0.04 0.06 -0.32 -0.04 1.67 1.33 1oqkA6 ARG 9 HD2 -0.02 -0.09 0.02 -0.04 3.22 3.09 1oqkA6 ARG 9 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 1oqkA6 HIS 10 H -0.16 0.01 0.06 -0.55 8.41 7.78 1oqkA6 HIS 10 HA -0.03 0.16 0.46 -0.75 4.63 4.47 1oqkA6 HIS 10 HB2 -0.03 -0.18 0.01 -0.04 3.26 3.03 1oqkA6 HIS 10 HB3 -0.03 0.04 -0.43 -0.04 3.20 2.74 1oqkA6 HIS 10 HD2 -0.02 -0.01 0.08 -0.04 6.97 6.98 1oqkA6 HIS 10 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1oqkA6 GLU 11 H 0.05 -0.12 -0.01 -0.55 8.60 7.98 1oqkA6 GLU 11 HA -0.02 -0.03 0.55 -0.75 4.29 4.03 1oqkA6 GLU 11 HB2 -0.03 0.08 -0.06 -0.04 2.09 2.04 1oqkA6 GLU 11 HB3 -0.05 0.01 0.17 -0.04 1.99 2.09 1oqkA6 GLU 11 HG2 -0.00 -0.28 0.20 -0.04 2.34 2.22 1oqkA6 GLU 11 HG3 0.02 -0.06 0.16 -0.04 2.34 2.41 1oqkA6 LEU 12 H -0.11 -0.09 0.49 -0.55 8.37 8.12 1oqkA6 LEU 12 HA -0.16 0.03 0.56 -0.75 4.35 4.03 1oqkA6 LEU 12 HB2 -0.40 -0.06 0.05 -0.04 1.64 1.19 1oqkA6 LEU 12 HB3 -0.28 0.09 -0.23 -0.04 1.64 1.18 1oqkA6 LEU 12 HG -0.27 -0.05 -0.41 -0.04 1.64 0.86 1oqkA6 LEU 12 HD13 -0.31 -0.05 -0.08 -0.04 0.93 0.46 1oqkA6 LEU 12 HD23 -1.40 0.00 -0.36 -0.04 0.89 -0.91 1oqkA6 ILE 13 H -0.10 0.03 0.00 -0.55 8.25 7.63 1oqkA6 ILE 13 HA -0.05 0.14 0.32 -0.75 4.18 3.84 1oqkA6 ILE 13 HB -0.03 0.01 0.08 -0.04 1.89 1.91 1oqkA6 ILE 13 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.33 1oqkA6 ILE 13 HG13 -0.02 0.06 0.03 -0.04 1.21 1.23 1oqkA6 ILE 13 HG23 -0.01 -0.03 0.01 -0.04 0.93 0.86 1oqkA6 ILE 13 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1oqkA6 GLY 14 H -0.04 0.11 0.09 -0.55 8.43 8.04 1oqkA6 GLY 14 HA2 -0.03 -0.09 0.38 -0.51 4.01 3.76 1oqkA6 GLY 14 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.83 1oqkA6 LEU 15 H -0.07 0.25 -1.53 -0.55 8.37 6.47 1oqkA6 LEU 15 HA -0.03 0.16 0.98 -0.75 4.35 4.71 1oqkA6 LEU 15 HB2 -0.15 -0.03 -0.06 -0.04 1.64 1.36 1oqkA6 LEU 15 HB3 0.03 -0.03 -0.04 -0.04 1.64 1.55 1oqkA6 LEU 15 HG -0.06 0.16 -0.19 -0.04 1.64 1.50 1oqkA6 LEU 15 HD13 0.21 -0.05 -0.12 -0.04 0.93 0.94 1oqkA6 LEU 15 HD23 0.03 -0.04 -0.22 -0.04 0.89 0.62 1oqkA6 SER 16 H -0.05 0.70 0.44 -0.55 8.46 9.01 1oqkA6 SER 16 HA -0.14 -0.05 1.04 -0.75 4.49 4.59 1oqkA6 SER 16 HB2 -0.02 0.02 0.10 -0.04 3.95 4.02 1oqkA6 SER 16 HB3 -0.04 0.03 0.12 -0.04 3.93 3.99 1oqkA6 VAL 17 H -0.12 0.50 0.39 -0.55 8.24 8.47 1oqkA6 VAL 17 HA 0.03 0.21 1.10 -0.75 4.13 4.73 1oqkA6 VAL 17 HB -0.19 0.14 -0.06 -0.04 2.12 1.97 1oqkA6 VAL 17 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.72 1oqkA6 VAL 17 HG23 -0.90 -0.06 -0.32 -0.04 0.95 -0.37 1oqkA6 ARG 18 H 0.22 0.42 0.13 -0.55 8.46 8.68 1oqkA6 ARG 18 HA 0.07 -0.00 0.86 -0.75 4.34 4.51 1oqkA6 ARG 18 HB2 0.18 0.03 0.17 -0.04 1.90 2.23 1oqkA6 ARG 18 HB3 0.11 0.05 0.04 -0.04 1.80 1.95 1oqkA6 ARG 18 HG2 0.06 0.04 -0.03 -0.04 1.67 1.69 1oqkA6 ARG 18 HG3 0.08 -0.06 -0.54 -0.04 1.67 1.11 1oqkA6 ARG 18 HD2 0.09 0.00 -0.11 -0.04 3.22 3.16 1oqkA6 ARG 18 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 1oqkA6 ILE 19 H 0.09 0.18 -0.03 -0.55 8.25 7.93 1oqkA6 ILE 19 HA 0.21 0.01 0.63 -0.75 4.18 4.28 1oqkA6 ILE 19 HB 0.08 0.15 -0.19 -0.04 1.89 1.89 1oqkA6 ILE 19 HG12 0.12 0.11 -0.03 -0.04 1.49 1.65 1oqkA6 ILE 19 HG13 0.36 -0.06 -0.12 -0.04 1.21 1.35 1oqkA6 ILE 19 HG23 0.09 0.00 -0.26 -0.04 0.93 0.73 1oqkA6 ILE 19 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 1oqkA6 ALA 20 H 0.03 0.54 0.43 -0.55 8.40 8.85 1oqkA6 ALA 20 HA 0.04 0.22 0.92 -0.75 4.34 4.77 1oqkA6 ALA 20 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1oqkA6 ARG 21 H -0.01 0.37 0.33 -0.55 8.46 8.60 1oqkA6 ARG 21 HA 0.01 0.11 0.68 -0.75 4.34 4.38 1oqkA6 ARG 21 HB2 -0.04 -0.13 0.07 -0.04 1.90 1.75 1oqkA6 ARG 21 HB3 -0.01 0.08 0.06 -0.04 1.80 1.89 1oqkA6 ARG 21 HG2 -0.00 0.16 0.06 -0.04 1.67 1.85 1oqkA6 ARG 21 HG3 -0.01 -0.13 -0.65 -0.04 1.67 0.84 1oqkA6 ARG 21 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.02 1oqkA6 ARG 21 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1oqkA6 SER 22 H 0.02 0.25 0.20 -0.55 8.46 8.38 1oqkA6 SER 22 HA 0.03 0.20 1.00 -0.75 4.49 4.96 1oqkA6 SER 22 HB2 0.05 0.05 -0.13 -0.04 3.95 3.89 1oqkA6 SER 22 HB3 0.09 -0.10 0.04 -0.04 3.93 3.92 1oqkA6 VAL 23 H 0.05 0.10 0.07 -0.55 8.24 7.91 1oqkA6 VAL 23 HA 0.03 0.16 0.56 -0.75 4.13 4.12 1oqkA6 VAL 23 HB 0.03 0.06 0.05 -0.04 2.12 2.22 1oqkA6 VAL 23 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1oqkA6 VAL 23 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1oqkA6 HIS 24 H 0.14 0.03 0.02 -0.55 8.41 8.05 1oqkA6 HIS 24 HA 0.01 0.18 0.72 -0.75 4.63 4.79 1oqkA6 HIS 24 HB2 0.02 0.04 0.08 -0.04 3.26 3.36 1oqkA6 HIS 24 HB3 0.02 -0.00 0.09 -0.04 3.20 3.26 1oqkA6 HIS 24 HD2 0.01 0.08 -0.06 -0.04 6.97 6.96 1oqkA6 HIS 24 HE1 0.01 0.07 0.05 -0.04 7.75 7.84 1oqkA6 ARG 25 H -0.34 0.20 0.19 -0.55 8.46 7.96 1oqkA6 ARG 25 HA -0.10 0.15 0.44 -0.75 4.34 4.07 1oqkA6 ARG 25 HB2 -0.11 0.08 0.03 -0.04 1.90 1.86 1oqkA6 ARG 25 HB3 -0.11 0.06 0.13 -0.04 1.80 1.84 1oqkA6 ARG 25 HG2 -0.38 -0.08 0.17 -0.04 1.67 1.33 1oqkA6 ARG 25 HG3 -0.27 0.04 -0.02 -0.04 1.67 1.38 1oqkA6 ARG 25 HD2 -0.07 0.03 0.05 -0.04 3.22 3.19 1oqkA6 ARG 25 HD3 -0.07 0.00 0.03 -0.04 3.22 3.14 1oqkA6 ASP 26 H -0.86 0.04 -0.05 -0.55 8.40 6.98 1oqkA6 ASP 26 HA -0.09 0.13 0.34 -0.75 4.63 4.26 1oqkA6 ASP 26 HB2 0.14 -0.04 -0.00 -0.04 2.71 2.77 1oqkA6 ASP 26 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 1oqkA6 ILE 27 H -0.04 -0.04 -0.80 -0.55 8.25 6.82 1oqkA6 ILE 27 HA 0.04 0.25 0.83 -0.75 4.18 4.55 1oqkA6 ILE 27 HB 0.08 0.02 0.02 -0.04 1.89 1.97 1oqkA6 ILE 27 HG12 0.15 -0.08 -0.02 -0.04 1.49 1.49 1oqkA6 ILE 27 HG13 0.09 0.03 -0.22 -0.04 1.21 1.06 1oqkA6 ILE 27 HG23 0.13 -0.03 -0.07 -0.04 0.93 0.92 1oqkA6 ILE 27 HD13 0.13 -0.05 0.04 -0.04 0.88 0.96 1oqkA6 GLN 28 H -0.02 0.12 -0.07 -0.55 8.47 7.96 1oqkA6 GLN 28 HA 0.03 -0.15 0.32 -0.75 4.36 3.80 1oqkA6 GLN 28 HB2 -0.00 0.07 -0.01 -0.04 2.15 2.17 1oqkA6 GLN 28 HB3 -0.03 0.11 0.18 -0.04 2.02 2.23 1oqkA6 GLN 28 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.33 1oqkA6 GLN 28 HG3 -0.00 0.07 -0.31 -0.04 2.39 2.10 1oqkA6 GLN 28 HE21 0.00 0.08 0.06 -0.04 6.97 7.07 1oqkA6 GLN 28 HE22 0.00 -0.08 0.20 -0.04 7.69 7.77 1oqkA6 GLY 29 H 0.03 0.01 -0.05 -0.55 8.43 7.87 1oqkA6 GLY 29 HA2 0.03 0.08 0.17 -0.51 4.01 3.78 1oqkA6 GLY 29 HA3 0.02 0.05 0.33 -0.51 4.01 3.89 1oqkA6 ILE 30 H 0.03 0.33 -0.54 -0.55 8.25 7.53 1oqkA6 ILE 30 HA 0.02 0.10 0.87 -0.75 4.18 4.42 1oqkA6 ILE 30 HB 0.03 0.07 0.11 -0.04 1.89 2.06 1oqkA6 ILE 30 HG12 0.01 0.24 -0.60 -0.04 1.49 1.10 1oqkA6 ILE 30 HG13 0.01 0.14 -0.10 -0.04 1.21 1.21 1oqkA6 ILE 30 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1oqkA6 ILE 30 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1oqkA6 SER 31 H 0.02 0.18 0.16 -0.55 8.46 8.27 1oqkA6 SER 31 HA 0.03 -0.16 0.71 -0.75 4.49 4.32 1oqkA6 SER 31 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1oqkA6 SER 31 HB3 0.03 0.19 0.34 -0.04 3.93 4.45 1oqkA6 GLY 32 H -0.02 0.60 0.19 -0.55 8.43 8.66 1oqkA6 GLY 32 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 1oqkA6 GLY 32 HA3 -0.04 0.16 0.48 -0.51 4.01 4.10 1oqkA6 ARG 33 H -0.06 0.15 0.02 -0.55 8.46 8.02 1oqkA6 ARG 33 HA -0.15 0.01 1.04 -0.75 4.34 4.48 1oqkA6 ARG 33 HB2 -0.05 -0.13 0.08 -0.04 1.90 1.76 1oqkA6 ARG 33 HB3 -0.07 0.21 0.56 -0.04 1.80 2.45 1oqkA6 ARG 33 HG2 -0.04 -0.11 0.25 -0.04 1.67 1.73 1oqkA6 ARG 33 HG3 -0.08 0.03 0.30 -0.04 1.67 1.88 1oqkA6 ARG 33 HD2 -0.05 -0.09 -0.44 -0.04 3.22 2.59 1oqkA6 ARG 33 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.18 1oqkA6 VAL 34 H -0.17 0.09 0.32 -0.55 8.24 7.93 1oqkA6 VAL 34 HA -0.14 0.17 1.02 -0.75 4.13 4.43 1oqkA6 VAL 34 HB -0.28 -0.12 0.15 -0.04 2.12 1.83 1oqkA6 VAL 34 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.59 1oqkA6 VAL 34 HG23 -0.27 0.04 -0.15 -0.04 0.95 0.52 1oqkA6 VAL 35 H -0.06 0.83 0.48 -0.55 8.24 8.93 1oqkA6 VAL 35 HA -0.02 0.39 0.96 -0.75 4.13 4.71 1oqkA6 VAL 35 HB -0.02 -0.04 -0.36 -0.04 2.12 1.66 1oqkA6 VAL 35 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.81 1oqkA6 VAL 35 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 1oqkA6 ASP 36 H -0.03 0.37 0.35 -0.55 8.40 8.54 1oqkA6 ASP 36 HA -0.01 0.12 0.58 -0.75 4.63 4.57 1oqkA6 ASP 36 HB2 0.00 0.02 0.04 -0.04 2.71 2.72 1oqkA6 ASP 36 HB3 -0.01 0.18 -0.11 -0.04 2.70 2.72 1oqkA6 GLU 37 H 0.01 0.23 0.16 -0.55 8.60 8.46 1oqkA6 GLU 37 HA 0.04 0.15 1.13 -0.75 4.29 4.86 1oqkA6 GLU 37 HB2 0.06 -0.03 -0.02 -0.04 2.09 2.05 1oqkA6 GLU 37 HB3 0.06 0.01 0.13 -0.04 1.99 2.14 1oqkA6 GLU 37 HG2 0.13 0.05 0.06 -0.04 2.34 2.54 1oqkA6 GLU 37 HG3 0.17 -0.01 -0.05 -0.04 2.34 2.41 1oqkA6 THR 38 H 0.05 0.68 0.40 -0.55 8.28 8.85 1oqkA6 THR 38 HA 0.03 0.22 0.99 -0.75 4.39 4.88 1oqkA6 THR 38 HB 0.03 -0.07 0.10 -0.04 4.32 4.34 1oqkA6 THR 38 HG23 0.02 -0.02 0.04 -0.04 1.22 1.21 1oqkA6 ARG 39 H 0.03 0.20 0.17 -0.55 8.46 8.30 1oqkA6 ARG 39 HA 0.03 0.13 0.36 -0.75 4.34 4.11 1oqkA6 ARG 39 HB2 0.02 -0.06 0.11 -0.04 1.90 1.93 1oqkA6 ARG 39 HB3 0.02 0.12 0.17 -0.04 1.80 2.07 1oqkA6 ARG 39 HG2 0.02 0.07 0.09 -0.04 1.67 1.81 1oqkA6 ARG 39 HG3 0.02 -0.05 0.12 -0.04 1.67 1.72 1oqkA6 ARG 39 HD2 0.01 0.08 0.14 -0.04 3.22 3.41 1oqkA6 ARG 39 HD3 0.01 0.02 0.07 -0.04 3.22 3.28 1oqkA6 ASN 40 H 0.03 -0.10 -0.65 -0.55 8.53 7.26 1oqkA6 ASN 40 HA 0.02 0.27 0.85 -0.75 4.76 5.15 1oqkA6 ASN 40 HB2 0.01 0.01 0.09 -0.04 2.88 2.96 1oqkA6 ASN 40 HB3 0.01 0.02 -0.13 -0.04 2.79 2.65 1oqkA6 ASN 40 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 1oqkA6 ASN 40 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1oqkA6 THR 41 H 0.04 0.28 -0.02 -0.55 8.28 8.03 1oqkA6 THR 41 HA 0.05 -0.10 0.64 -0.75 4.39 4.22 1oqkA6 THR 41 HB 0.02 0.14 -0.21 -0.04 4.32 4.23 1oqkA6 THR 41 HG23 0.02 -0.02 -0.18 -0.04 1.22 1.00 1oqkA6 LEU 42 H 0.06 0.30 0.05 -0.55 8.37 8.24 1oqkA6 LEU 42 HA 0.04 0.11 1.01 -0.75 4.35 4.75 1oqkA6 LEU 42 HB2 0.18 -0.02 -0.12 -0.04 1.64 1.64 1oqkA6 LEU 42 HB3 0.10 0.23 0.13 -0.04 1.64 2.06 1oqkA6 LEU 42 HG -0.33 -0.01 -0.10 -0.04 1.64 1.16 1oqkA6 LEU 42 HD13 -0.18 0.01 -0.46 -0.04 0.93 0.26 1oqkA6 LEU 42 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1oqkA6 ARG 43 H -0.01 0.48 0.26 -0.55 8.46 8.64 1oqkA6 ARG 43 HA -0.01 0.06 1.08 -0.75 4.34 4.72 1oqkA6 ARG 43 HB2 -0.00 -0.07 0.02 -0.04 1.90 1.81 1oqkA6 ARG 43 HB3 -0.01 -0.05 0.18 -0.04 1.80 1.87 1oqkA6 ARG 43 HG2 -0.01 0.04 -0.23 -0.04 1.67 1.43 1oqkA6 ARG 43 HG3 -0.01 -0.02 -0.29 -0.04 1.67 1.31 1oqkA6 ARG 43 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.04 1oqkA6 ARG 43 HD3 -0.00 -0.00 -0.11 -0.04 3.22 3.06 1oqkA6 ILE 44 H -0.04 0.59 0.38 -0.55 8.25 8.63 1oqkA6 ILE 44 HA -0.10 -0.08 0.95 -0.75 4.18 4.19 1oqkA6 ILE 44 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 1oqkA6 ILE 44 HG12 -0.17 0.00 -0.31 -0.04 1.49 0.98 1oqkA6 ILE 44 HG13 -0.12 -0.06 -0.25 -0.04 1.21 0.74 1oqkA6 ILE 44 HG23 -0.06 -0.09 -0.32 -0.04 0.93 0.42 1oqkA6 ILE 44 HD13 -0.08 -0.02 -0.24 -0.04 0.88 0.49 1oqkA6 GLU 45 H -0.07 -0.13 -0.61 -0.55 8.60 7.24 1oqkA6 GLU 45 HA -0.03 0.27 0.93 -0.75 4.29 4.71 1oqkA6 GLU 45 HB2 -0.00 -0.16 -0.20 -0.04 2.09 1.68 1oqkA6 GLU 45 HB3 -0.01 0.40 -0.14 -0.04 1.99 2.21 1oqkA6 GLU 45 HG2 0.06 -0.06 -0.50 -0.04 2.34 1.80 1oqkA6 GLU 45 HG3 0.01 -0.10 -0.24 -0.04 2.34 1.97 1oqkA6 MET 46 H -0.03 0.62 0.09 -0.55 8.47 8.61 1oqkA6 MET 46 HA -0.02 0.10 0.83 -0.75 4.52 4.68 1oqkA6 MET 46 HB2 -0.03 -0.04 0.10 -0.04 2.15 2.15 1oqkA6 MET 46 HB3 -0.04 -0.12 0.02 -0.04 2.03 1.85 1oqkA6 MET 46 HG2 -0.04 0.34 0.20 -0.04 2.63 3.09 1oqkA6 MET 46 HG3 -0.03 -0.20 -0.06 -0.04 2.56 2.22 1oqkA6 MET 46 HE3 -0.03 0.00 -0.04 -0.04 2.10 1.99 1oqkA6 ASP 47 H 0.01 0.19 0.13 -0.55 8.40 8.18 1oqkA6 ASP 47 HA 0.11 0.04 0.36 -0.75 4.63 4.38 1oqkA6 ASP 47 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 1oqkA6 ASP 47 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 1oqkA6 ASP 48 H -0.03 -0.02 -0.70 -0.55 8.40 7.10 1oqkA6 ASP 48 HA -0.05 0.12 0.41 -0.75 4.63 4.36 1oqkA6 ASP 48 HB2 -0.04 -0.03 -0.00 -0.04 2.71 2.60 1oqkA6 ASP 48 HB3 -0.03 0.07 0.13 -0.04 2.70 2.82 1oqkA6 GLY 49 H -0.17 0.19 -0.86 -0.55 8.43 7.05 1oqkA6 GLY 49 HA2 -0.30 -0.01 0.22 -0.51 4.01 3.42 1oqkA6 GLY 49 HA3 -0.17 0.06 0.41 -0.51 4.01 3.81 1oqkA6 ARG 50 H -0.07 0.14 -0.31 -0.55 8.46 7.66 1oqkA6 ARG 50 HA -0.04 0.20 0.90 -0.75 4.34 4.64 1oqkA6 ARG 50 HB2 -0.03 -0.14 0.06 -0.04 1.90 1.74 1oqkA6 ARG 50 HB3 -0.03 0.07 -0.05 -0.04 1.80 1.75 1oqkA6 ARG 50 HG2 -0.03 0.06 -0.10 -0.04 1.67 1.57 1oqkA6 ARG 50 HG3 -0.04 0.12 -0.28 -0.04 1.67 1.43 1oqkA6 ARG 50 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1oqkA6 ARG 50 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.03 1oqkA6 GLU 51 H -0.03 0.23 0.15 -0.55 8.60 8.41 1oqkA6 GLU 51 HA -0.02 0.35 1.10 -0.75 4.29 4.96 1oqkA6 GLU 51 HB2 -0.01 -0.02 -0.07 -0.04 2.09 1.95 1oqkA6 GLU 51 HB3 -0.01 -0.02 -0.11 -0.04 1.99 1.81 1oqkA6 GLU 51 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 1oqkA6 GLU 51 HG3 -0.02 0.01 0.12 -0.04 2.34 2.41 1oqkA6 ILE 52 H -0.02 0.76 0.30 -0.55 8.25 8.74 1oqkA6 ILE 52 HA -0.00 0.05 0.61 -0.75 4.18 4.08 1oqkA6 ILE 52 HB -0.00 0.08 -0.18 -0.04 1.89 1.75 1oqkA6 ILE 52 HG12 0.02 0.22 0.00 -0.04 1.49 1.69 1oqkA6 ILE 52 HG13 0.01 -0.08 0.15 -0.04 1.21 1.25 1oqkA6 ILE 52 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 1oqkA6 ILE 52 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 1oqkA6 THR 53 H 0.00 0.16 0.16 -0.55 8.28 8.05 1oqkA6 THR 53 HA -0.00 0.04 0.85 -0.75 4.39 4.52 1oqkA6 THR 53 HB -0.00 0.02 0.07 -0.04 4.32 4.37 1oqkA6 THR 53 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 1oqkA6 VAL 54 H 0.01 0.18 0.07 -0.55 8.24 7.96 1oqkA6 VAL 54 HA 0.06 0.08 0.70 -0.75 4.13 4.21 1oqkA6 VAL 54 HB 0.02 0.14 0.14 -0.04 2.12 2.38 1oqkA6 VAL 54 HG13 0.12 0.01 -0.10 -0.04 0.97 0.95 1oqkA6 VAL 54 HG23 0.02 0.03 -0.28 -0.04 0.95 0.67 1oqkA6 PRO 55 HA 0.04 0.02 0.49 -0.51 4.44 4.47 1oqkA6 PRO 55 HB2 0.05 -0.06 0.06 -0.04 2.28 2.29 1oqkA6 PRO 55 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1oqkA6 PRO 55 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 1oqkA6 PRO 55 HG3 -0.03 0.08 0.08 -0.04 2.03 2.13 1oqkA6 PRO 55 HD2 0.07 0.08 0.17 -0.04 3.68 3.97 1oqkA6 PRO 55 HD3 0.01 0.17 0.02 -0.04 3.65 3.80 1oqkA6 LYS 56 H 0.06 0.25 0.17 -0.55 8.42 8.34 1oqkA6 LYS 56 HA 0.13 0.18 0.77 -0.75 4.32 4.65 1oqkA6 LYS 56 HB2 0.07 0.00 -0.32 -0.04 1.87 1.58 1oqkA6 LYS 56 HB3 0.08 0.04 0.01 -0.04 1.79 1.88 1oqkA6 LYS 56 HG2 0.32 0.05 -0.12 -0.04 1.46 1.66 1oqkA6 LYS 56 HG3 0.14 -0.17 -0.40 -0.04 1.46 1.00 1oqkA6 LYS 56 HD2 0.16 -0.05 -0.21 -0.04 1.69 1.55 1oqkA6 LYS 56 HD3 0.09 0.15 -0.13 -0.04 1.68 1.75 1oqkA6 LYS 56 HE2 0.09 -0.01 -0.12 -0.04 2.99 2.90 1oqkA6 LYS 56 HE3 0.22 -0.05 -0.11 -0.04 2.99 3.02 1oqkA6 GLY 57 H 0.03 -0.03 -0.09 -0.55 8.43 7.79 1oqkA6 GLY 57 HA2 0.01 0.12 0.40 -0.51 4.01 4.02 1oqkA6 GLY 57 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 1oqkA6 ILE 58 H 0.01 -0.06 -0.50 -0.55 8.25 7.15 1oqkA6 ILE 58 HA -0.04 0.24 0.33 -0.75 4.18 3.95 1oqkA6 ILE 58 HB 0.00 -0.11 0.04 -0.04 1.89 1.78 1oqkA6 ILE 58 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 1oqkA6 ILE 58 HG13 -0.01 0.42 0.01 -0.04 1.21 1.59 1oqkA6 ILE 58 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1oqkA6 ILE 58 HD13 0.00 -0.02 -0.28 -0.04 0.88 0.55 1oqkA6 ALA 59 H -0.08 0.41 -0.32 -0.55 8.40 7.86 1oqkA6 ALA 59 HA -0.04 0.29 1.15 -0.75 4.34 4.99 1oqkA6 ALA 59 HB3 0.14 0.02 0.07 -0.04 1.41 1.60 1oqkA6 VAL 60 H -0.14 0.65 0.30 -0.55 8.24 8.51 1oqkA6 VAL 60 HA -0.53 -0.08 1.01 -0.75 4.13 3.77 1oqkA6 VAL 60 HB -0.18 -0.07 0.11 -0.04 2.12 1.94 1oqkA6 VAL 60 HG13 -0.10 0.07 0.17 -0.04 0.97 1.06 1oqkA6 VAL 60 HG23 -0.27 0.01 -0.07 -0.04 0.95 0.58 1oqkA6 PHE 61 H -0.68 0.58 0.39 -0.55 8.34 8.08 1oqkA6 PHE 61 HA -0.16 0.10 0.79 -0.75 4.62 4.60 1oqkA6 PHE 61 HB2 0.15 -0.02 -0.26 -0.04 3.15 2.97 1oqkA6 PHE 61 HB3 0.03 0.00 -0.14 -0.04 3.06 2.91 1oqkA6 PHE 61 HD2 -0.02 -0.04 -0.19 -0.04 7.28 6.99 1oqkA6 PHE 61 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.26 1oqkA6 PHE 61 HZ 0.08 -0.03 -0.06 -0.04 7.32 7.27 1oqkA6 HIS 62 H 0.13 0.71 0.29 -0.55 8.41 8.99 1oqkA6 HIS 62 HA 0.07 0.04 1.11 -0.75 4.63 5.09 1oqkA6 HIS 62 HB2 0.10 0.02 0.16 -0.04 3.26 3.50 1oqkA6 HIS 62 HB3 0.08 0.16 0.10 -0.04 3.20 3.50 1oqkA6 HIS 62 HD2 0.05 0.06 -0.02 -0.04 6.97 7.01 1oqkA6 HIS 62 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.58 1oqkA6 PHE 63 H 0.24 0.51 0.25 -0.55 8.34 8.79 1oqkA6 PHE 63 HA 0.06 0.24 0.99 -0.75 4.62 5.16 1oqkA6 PHE 63 HB2 0.08 -0.10 -0.00 -0.04 3.15 3.09 1oqkA6 PHE 63 HB3 0.04 0.03 0.03 -0.04 3.06 3.11 1oqkA6 PHE 63 HD2 0.07 -0.03 -0.45 -0.04 7.28 6.83 1oqkA6 PHE 63 HE2 -0.22 -0.01 -0.18 -0.04 7.38 6.92 1oqkA6 PHE 63 HZ -0.10 -0.00 -0.14 -0.04 7.32 7.04 1oqkA6 ARG 64 H 0.10 0.71 0.39 -0.55 8.46 9.11 1oqkA6 ARG 64 HA 0.09 0.25 1.06 -0.75 4.34 4.99 1oqkA6 ARG 64 HB2 0.04 -0.07 0.00 -0.04 1.90 1.84 1oqkA6 ARG 64 HB3 0.04 0.02 -0.03 -0.04 1.80 1.78 1oqkA6 ARG 64 HG2 0.11 0.00 -0.48 -0.04 1.67 1.26 1oqkA6 ARG 64 HG3 0.06 -0.01 -0.13 -0.04 1.67 1.54 1oqkA6 ARG 64 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.22 1oqkA6 ARG 64 HD3 0.07 0.13 0.18 -0.04 3.22 3.56 1oqkA6 THR 65 H 0.05 0.69 0.33 -0.55 8.28 8.79 1oqkA6 THR 65 HA 0.02 0.30 1.10 -0.75 4.39 5.05 1oqkA6 THR 65 HB 0.03 -0.12 0.18 -0.04 4.32 4.38 1oqkA6 THR 65 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1oqkA6 PRO 66 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1oqkA6 PRO 66 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1oqkA6 PRO 66 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1oqkA6 PRO 66 HG2 -0.00 0.08 0.11 -0.04 2.03 2.17 1oqkA6 PRO 66 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1oqkA6 PRO 66 HD2 0.00 0.22 0.31 -0.04 3.68 4.17 1oqkA6 PRO 66 HD3 0.00 0.18 0.24 -0.04 3.65 4.03 1oqkA6 GLN 67 H 0.01 0.05 -0.51 -0.55 8.47 7.47 1oqkA6 GLN 67 HA 0.01 0.09 0.39 -0.75 4.36 4.09 1oqkA6 GLN 67 HB2 0.01 -0.04 -0.05 -0.04 2.15 2.03 1oqkA6 GLN 67 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1oqkA6 GLN 67 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1oqkA6 GLN 67 HG3 0.01 -0.05 0.02 -0.04 2.39 2.33 1oqkA6 GLN 67 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1oqkA6 GLN 67 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1oqkA6 GLY 68 H 0.01 0.62 -0.30 -0.55 8.43 8.21 1oqkA6 GLY 68 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1oqkA6 GLY 68 HA3 0.01 0.17 0.85 -0.51 4.01 4.53 1oqkA6 GLU 69 H 0.02 0.25 0.24 -0.55 8.60 8.56 1oqkA6 GLU 69 HA 0.02 0.24 0.95 -0.75 4.29 4.74 1oqkA6 GLU 69 HB2 0.03 -0.09 -0.00 -0.04 2.09 1.99 1oqkA6 GLU 69 HB3 0.03 0.04 -0.02 -0.04 1.99 1.99 1oqkA6 GLU 69 HG2 0.02 -0.07 -0.45 -0.04 2.34 1.80 1oqkA6 GLU 69 HG3 0.02 -0.00 -0.12 -0.04 2.34 2.20 1oqkA6 LEU 70 H 0.02 0.23 0.15 -0.55 8.37 8.23 1oqkA6 LEU 70 HA 0.06 0.24 1.09 -0.75 4.35 4.99 1oqkA6 LEU 70 HB2 0.01 -0.01 -0.09 -0.04 1.64 1.52 1oqkA6 LEU 70 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 1oqkA6 LEU 70 HG 0.03 0.11 0.05 -0.04 1.64 1.79 1oqkA6 LEU 70 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1oqkA6 LEU 70 HD23 -0.04 0.03 -0.30 -0.04 0.89 0.54 1oqkA6 VAL 71 H 0.12 0.65 0.24 -0.55 8.24 8.69 1oqkA6 VAL 71 HA 0.03 0.20 0.97 -0.75 4.13 4.58 1oqkA6 VAL 71 HB 0.15 -0.05 -0.03 -0.04 2.12 2.14 1oqkA6 VAL 71 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 1oqkA6 VAL 71 HG23 0.08 -0.02 -0.31 -0.04 0.95 0.66 1oqkA6 GLU 72 H -0.01 0.23 0.22 -0.55 8.60 8.49 1oqkA6 GLU 72 HA 0.13 0.15 1.09 -0.75 4.29 4.91 1oqkA6 GLU 72 HB2 0.14 -0.04 -0.00 -0.04 2.09 2.15 1oqkA6 GLU 72 HB3 0.20 0.06 -0.08 -0.04 1.99 2.13 1oqkA6 GLU 72 HG2 0.03 0.04 -0.02 -0.04 2.34 2.34 1oqkA6 GLU 72 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 1oqkA6 ILE 73 H -0.18 0.42 0.19 -0.55 8.25 8.12 1oqkA6 ILE 73 HA -0.18 0.12 0.76 -0.75 4.18 4.13 1oqkA6 ILE 73 HB -0.14 0.07 0.15 -0.04 1.89 1.93 1oqkA6 ILE 73 HG12 -0.73 -0.15 -0.73 -0.04 1.49 -0.15 1oqkA6 ILE 73 HG13 -0.91 -0.01 -0.15 -0.04 1.21 0.09 1oqkA6 ILE 73 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.71 1oqkA6 ILE 73 HD13 -0.14 0.00 0.07 -0.04 0.88 0.77 1oqkA6 ASP 74 H -0.16 0.24 0.06 -0.55 8.40 7.98 1oqkA6 ASP 74 HA -0.30 0.05 0.69 -0.75 4.63 4.31 1oqkA6 ASP 74 HB2 -0.11 0.08 0.18 -0.04 2.71 2.82 1oqkA6 ASP 74 HB3 -0.12 -0.16 0.11 -0.04 2.70 2.48 1oqkA6 GLY 75 H -0.54 0.37 0.15 -0.55 8.43 7.87 1oqkA6 GLY 75 HA2 -0.19 0.09 0.40 -0.51 4.01 3.80 1oqkA6 GLY 75 HA3 -0.30 0.21 0.44 -0.51 4.01 3.86 1oqkA6 ARG 76 H -0.16 -0.12 -0.65 -0.55 8.46 6.98 1oqkA6 ARG 76 HA -0.05 0.41 0.92 -0.75 4.34 4.86 1oqkA6 ARG 76 HB2 -0.05 0.11 -0.03 -0.04 1.90 1.89 1oqkA6 ARG 76 HB3 -0.07 -0.04 -0.15 -0.04 1.80 1.51 1oqkA6 ARG 76 HG2 -0.11 -0.17 -0.04 -0.04 1.67 1.31 1oqkA6 ARG 76 HG3 -0.06 0.06 -0.06 -0.04 1.67 1.57 1oqkA6 ARG 76 HD2 -0.04 0.08 -0.07 -0.04 3.22 3.14 1oqkA6 ARG 76 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 1oqkA6 ALA 77 H -0.08 -0.13 -0.03 -0.55 8.40 7.61 1oqkA6 ALA 77 HA -0.04 0.28 0.78 -0.75 4.34 4.61 1oqkA6 ALA 77 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 1oqkA6 LEU 78 H -0.09 0.34 0.04 -0.55 8.37 8.11 1oqkA6 LEU 78 HA -0.04 0.17 0.80 -0.75 4.35 4.53 1oqkA6 LEU 78 HB2 -0.08 -0.21 0.12 -0.04 1.64 1.42 1oqkA6 LEU 78 HB3 -0.10 0.13 0.01 -0.04 1.64 1.64 1oqkA6 LEU 78 HG -0.06 -0.07 0.02 -0.04 1.64 1.48 1oqkA6 LEU 78 HD13 -0.02 0.01 -0.19 -0.04 0.93 0.69 1oqkA6 LEU 78 HD23 -0.03 0.01 0.06 -0.04 0.89 0.88 1oqkA6 VAL 79 H -0.06 0.12 -0.14 -0.55 8.24 7.62 1oqkA6 VAL 79 HA -0.01 -0.06 0.29 -0.75 4.13 3.61 1oqkA6 VAL 79 HB -0.02 0.02 0.10 -0.04 2.12 2.18 1oqkA6 VAL 79 HG13 -0.02 0.05 0.00 -0.04 0.97 0.96 1oqkA6 VAL 79 HG23 0.01 -0.06 -0.20 -0.04 0.95 0.66 1oqkA6 ALA 80 H -0.00 0.13 0.26 -0.55 8.40 8.24 1oqkA6 ALA 80 HA -0.00 0.15 0.85 -0.75 4.34 4.58 1oqkA6 ALA 80 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1oqkA6 ARG 81 H 0.00 0.25 0.02 -0.55 8.46 8.17 1oqkA6 ARG 81 HA 0.01 0.20 0.69 -0.75 4.34 4.48 1oqkA6 ARG 81 HB2 0.00 0.02 0.12 -0.04 1.90 2.01 1oqkA6 ARG 81 HB3 0.00 -0.11 0.03 -0.04 1.80 1.68 1oqkA6 ARG 81 HG2 0.01 0.16 -0.06 -0.04 1.67 1.74 1oqkA6 ARG 81 HG3 0.00 0.10 -0.05 -0.04 1.67 1.68 1oqkA6 ARG 81 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1oqkA6 ARG 81 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.11 1oqkA6 PRO 82 HA 0.00 0.09 0.43 -0.51 4.44 4.45 1oqkA6 PRO 82 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 1oqkA6 PRO 82 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 1oqkA6 PRO 82 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 1oqkA6 PRO 82 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1oqkA6 PRO 82 HD2 0.01 0.01 0.28 -0.04 3.68 3.93 1oqkA6 PRO 82 HD3 0.01 0.47 0.34 -0.04 3.65 4.43 1oqkA6 GLU 83 H 0.00 0.06 -0.34 -0.55 8.60 7.78 1oqkA6 GLU 83 HA 0.00 0.17 0.57 -0.75 4.29 4.28 1oqkA6 GLU 83 HB2 0.00 -0.02 -0.01 -0.04 2.09 2.03 1oqkA6 GLU 83 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 1oqkA6 GLU 83 HG2 0.01 -0.07 -0.00 -0.04 2.34 2.23 1oqkA6 GLU 83 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1oqkA6 GLU 84 H 0.00 0.07 -0.28 -0.55 8.60 7.84 1oqkA6 GLU 84 HA 0.00 0.19 0.82 -0.75 4.29 4.55 1oqkA6 GLU 84 HB2 0.00 0.02 0.01 -0.04 2.09 2.08 1oqkA6 GLU 84 HB3 0.00 0.05 0.13 -0.04 1.99 2.12 1oqkA6 GLU 84 HG2 0.00 0.05 -0.08 -0.04 2.34 2.28 1oqkA6 GLU 84 HG3 0.00 -0.15 -0.15 -0.04 2.34 2.00 1oqkA6 ARG 85 H 0.00 -0.05 -0.33 -0.55 8.46 7.53 1oqkA6 ARG 85 HA 0.00 -0.08 0.35 -0.75 4.34 3.85 1oqkA6 ARG 85 HB2 -0.00 0.23 0.03 -0.04 1.90 2.12 1oqkA6 ARG 85 HB3 -0.00 0.02 -0.00 -0.04 1.80 1.78 1oqkA6 ARG 85 HG2 0.00 -0.00 -0.05 -0.04 1.67 1.57 1oqkA6 ARG 85 HG3 0.00 -0.01 -0.43 -0.04 1.67 1.18 1oqkA6 ARG 85 HD2 0.00 0.02 -0.10 -0.04 3.22 3.10 1oqkA6 ARG 85 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1oqkA6 ILE 86 H -0.00 0.04 0.00 -0.55 8.25 7.75 1oqkA6 ILE 86 HA -0.00 0.18 0.35 -0.75 4.18 3.95 1oqkA6 ILE 86 HB -0.00 -0.01 0.07 -0.04 1.89 1.90 1oqkA6 ILE 86 HG12 -0.00 -0.06 -0.08 -0.04 1.49 1.31 1oqkA6 ILE 86 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.17 1oqkA6 ILE 86 HG23 -0.01 0.02 0.02 -0.04 0.93 0.93 1oqkA6 ILE 86 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74