============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 2.879 17.042 2.087 -99.200 -91.000 TYR 13 0.840 -3.909 9.019 6.348 -99.200 -91.000 TRP 15 1.040 -6.237 0.774 8.478 -99.200 -91.000 TRP6 15 1.020 -7.093 2.723 7.350 -99.200 -91.000 HIS 19 0.900 -12.305 -4.335 11.188 -99.200 -91.000 PHE 27 1.000 -3.439 -9.403 20.820 -99.200 -91.000 PHE 42 1.000 5.001 -1.870 3.648 -99.200 -91.000 HIS 44 0.900 12.863 -5.688 9.507 -99.200 -91.000 PHE 46 1.000 3.073 -6.986 3.927 -99.200 -91.000 HIS 61 0.900 -10.550 -18.186 -0.152 -99.200 -91.000 PHE 65 1.000 -3.038 -6.146 3.002 -99.200 -91.000 TRP 67 1.040 -7.443 1.034 -0.877 -99.200 -91.000 TRP6 67 1.020 -5.822 0.569 -2.580 -99.200 -91.000 TYR 75 0.840 -2.303 10.699 -3.085 -99.200 -91.000 PHE 76 1.000 -6.466 5.924 -11.894 -99.200 -91.000 TYR 77 0.840 -6.596 0.852 -7.080 -99.200 -91.000 PHE 79 1.000 -4.339 -4.043 -6.647 -99.200 -91.000 HIS 105 0.900 -11.478 11.650 -0.772 -99.200 -91.000 PHE 114 1.000 -4.171 -14.244 0.975 -99.200 -91.000 PHE 126 1.000 -0.226 -13.365 -1.438 -99.200 -91.000 PHE 149 1.000 0.703 -10.640 1.899 -99.200 -91.000 PHE 150 1.000 7.093 -16.441 1.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3jA8 GLY 1 HA2 -0.05 -0.09 0.10 -0.51 4.01 3.46 2d3jA8 GLY 1 HA3 -0.13 -0.09 0.14 -0.51 4.01 3.42 2d3jA8 SER 2 H -0.12 0.01 0.08 -0.55 8.46 7.89 2d3jA8 SER 2 HA -0.08 0.08 0.69 -0.75 4.49 4.42 2d3jA8 SER 2 HB2 -0.07 -0.05 0.11 -0.04 3.95 3.90 2d3jA8 SER 2 HB3 -0.03 0.02 0.08 -0.04 3.93 3.95 2d3jA8 HIS 3 H 0.03 0.23 0.20 -0.55 8.41 8.32 2d3jA8 HIS 3 HA 0.02 0.08 0.64 -0.75 4.63 4.61 2d3jA8 HIS 3 HB2 0.01 0.02 -0.06 -0.04 3.26 3.19 2d3jA8 HIS 3 HB3 0.01 0.04 0.09 -0.04 3.20 3.30 2d3jA8 HIS 3 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 2d3jA8 HIS 3 HE1 0.04 -0.01 -0.09 -0.04 7.75 7.64 2d3jA8 MET 4 H 0.14 0.36 0.17 -0.55 8.47 8.59 2d3jA8 MET 4 HA 0.05 0.12 0.44 -0.75 4.52 4.38 2d3jA8 MET 4 HB2 0.04 0.07 -0.05 -0.04 2.15 2.17 2d3jA8 MET 4 HB3 0.05 -0.02 -0.10 -0.04 2.03 1.92 2d3jA8 MET 4 HG2 0.02 0.00 0.00 -0.04 2.63 2.61 2d3jA8 MET 4 HG3 0.02 0.22 -0.03 -0.04 2.56 2.73 2d3jA8 MET 4 HE3 0.01 0.03 0.07 -0.04 2.10 2.17 2d3jA8 LEU 5 H 0.02 0.16 0.11 -0.55 8.37 8.11 2d3jA8 LEU 5 HA -0.01 0.13 0.83 -0.75 4.35 4.55 2d3jA8 LEU 5 HB2 0.01 -0.00 0.16 -0.04 1.64 1.76 2d3jA8 LEU 5 HB3 0.01 -0.02 0.19 -0.04 1.64 1.77 2d3jA8 LEU 5 HG -0.01 0.03 0.06 -0.04 1.64 1.69 2d3jA8 LEU 5 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2d3jA8 LEU 5 HD23 -0.00 0.01 -0.18 -0.04 0.89 0.67 2d3jA8 ASP 6 H -0.02 0.49 0.27 -0.55 8.40 8.59 2d3jA8 ASP 6 HA 0.00 0.06 0.41 -0.75 4.63 4.35 2d3jA8 ASP 6 HB2 0.03 0.02 -0.57 -0.04 2.71 2.14 2d3jA8 ASP 6 HB3 0.04 0.02 -0.17 -0.04 2.70 2.54 2d3jA8 GLN 7 H 0.01 0.21 0.07 -0.55 8.47 8.22 2d3jA8 GLN 7 HA -0.05 0.16 0.84 -0.75 4.36 4.56 2d3jA8 GLN 7 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 2d3jA8 GLN 7 HB3 -0.01 0.05 0.02 -0.04 2.02 2.05 2d3jA8 GLN 7 HG2 -0.03 0.12 0.03 -0.04 2.40 2.48 2d3jA8 GLN 7 HG3 -0.01 -0.07 -0.27 -0.04 2.39 2.00 2d3jA8 GLN 7 HE21 -0.01 0.05 0.00 -0.04 6.97 6.97 2d3jA8 GLN 7 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.61 2d3jA8 GLN 8 H -0.03 0.26 0.10 -0.55 8.47 8.25 2d3jA8 GLN 8 HA 0.06 0.10 0.69 -0.75 4.36 4.45 2d3jA8 GLN 8 HB2 0.28 0.08 0.02 -0.04 2.15 2.49 2d3jA8 GLN 8 HB3 0.18 0.00 0.15 -0.04 2.02 2.31 2d3jA8 GLN 8 HG2 0.13 0.07 0.01 -0.04 2.40 2.56 2d3jA8 GLN 8 HG3 0.08 -0.01 0.04 -0.04 2.39 2.46 2d3jA8 GLN 8 HE21 0.05 0.22 -0.27 -0.04 6.97 6.92 2d3jA8 GLN 8 HE22 0.05 -0.14 -0.20 -0.04 7.69 7.37 2d3jA8 GLU 9 H 0.08 0.09 0.15 -0.55 8.60 8.38 2d3jA8 GLU 9 HA 0.06 0.02 0.57 -0.75 4.29 4.19 2d3jA8 GLU 9 HB2 0.08 0.07 0.11 -0.04 2.09 2.32 2d3jA8 GLU 9 HB3 0.08 -0.06 0.14 -0.04 1.99 2.11 2d3jA8 GLU 9 HG2 0.03 0.00 0.05 -0.04 2.34 2.39 2d3jA8 GLU 9 HG3 0.04 -0.02 0.09 -0.04 2.34 2.41 2d3jA8 GLU 10 H 0.10 -0.00 0.15 -0.55 8.60 8.31 2d3jA8 GLU 10 HA 0.13 0.20 0.48 -0.75 4.29 4.35 2d3jA8 GLU 10 HB2 0.22 -0.06 0.09 -0.04 2.09 2.30 2d3jA8 GLU 10 HB3 0.23 0.00 0.19 -0.04 1.99 2.37 2d3jA8 GLU 10 HG2 0.15 0.02 0.06 -0.04 2.34 2.53 2d3jA8 GLU 10 HG3 0.10 0.07 0.06 -0.04 2.34 2.52 2d3jA8 SER 11 H -0.03 0.15 0.19 -0.55 8.46 8.22 2d3jA8 SER 11 HA 0.20 0.10 0.70 -0.75 4.49 4.74 2d3jA8 SER 11 HB2 -0.06 0.13 -0.04 -0.04 3.95 3.94 2d3jA8 SER 11 HB3 -0.18 -0.14 0.00 -0.04 3.93 3.57 2d3jA8 LEU 12 H -0.59 0.19 0.09 -0.55 8.37 7.50 2d3jA8 LEU 12 HA -0.11 0.13 0.37 -0.75 4.35 3.99 2d3jA8 LEU 12 HB2 -1.04 0.03 0.11 -0.04 1.64 0.71 2d3jA8 LEU 12 HB3 -0.61 -0.06 0.03 -0.04 1.64 0.96 2d3jA8 LEU 12 HG -0.23 0.02 -0.11 -0.04 1.64 1.29 2d3jA8 LEU 12 HD13 -0.27 0.00 -0.10 -0.04 0.93 0.52 2d3jA8 LEU 12 HD23 -0.02 0.02 -0.41 -0.04 0.89 0.44 2d3jA8 TYR 13 H 0.20 0.83 0.39 -0.55 8.29 9.15 2d3jA8 TYR 13 HA 0.14 0.16 0.70 -0.75 4.56 4.82 2d3jA8 TYR 13 HB2 0.40 0.06 0.11 -0.04 3.06 3.59 2d3jA8 TYR 13 HB3 0.34 -0.01 0.06 -0.04 2.98 3.33 2d3jA8 TYR 13 HD2 0.07 0.06 -0.01 -0.04 7.15 7.23 2d3jA8 TYR 13 HE2 0.03 -0.04 -0.01 -0.04 6.85 6.79 2d3jA8 LEU 14 H 0.41 0.73 0.32 -0.55 8.37 9.28 2d3jA8 LEU 14 HA 0.32 0.21 0.95 -0.75 4.35 5.08 2d3jA8 LEU 14 HB2 0.28 0.01 -0.20 -0.04 1.64 1.69 2d3jA8 LEU 14 HB3 0.15 -0.15 0.16 -0.04 1.64 1.76 2d3jA8 LEU 14 HG 0.42 0.01 -0.03 -0.04 1.64 2.00 2d3jA8 LEU 14 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 2d3jA8 LEU 14 HD23 0.09 0.04 -0.10 -0.04 0.89 0.87 2d3jA8 TRP 15 H -0.03 0.87 0.45 -0.55 7.97 8.72 2d3jA8 TRP 15 HA -0.04 0.10 0.91 -0.75 4.62 4.83 2d3jA8 TRP 15 HB2 -0.04 -0.00 -0.09 -0.04 3.23 3.06 2d3jA8 TRP 15 HB3 0.02 -0.01 -0.08 -0.04 3.23 3.12 2d3jA8 TRP 15 HD1 -0.06 -0.00 -0.29 -0.04 7.22 6.82 2d3jA8 TRP 15 HE1 -0.02 -0.04 -0.11 -0.04 10.20 9.99 2d3jA8 TRP 15 HE3 0.13 -0.14 -0.30 -0.04 7.59 7.24 2d3jA8 TRP 15 HZ2 0.03 0.01 -0.11 -0.04 7.44 7.33 2d3jA8 TRP 15 HZ3 0.16 0.03 -0.22 -0.04 7.13 7.06 2d3jA8 TRP 15 HH2 0.04 0.04 -0.15 -0.04 7.19 7.08 2d3jA8 ILE 16 H 0.07 0.63 0.32 -0.55 8.25 8.72 2d3jA8 ILE 16 HA -0.50 0.10 1.03 -0.75 4.18 4.06 2d3jA8 ILE 16 HB -0.21 -0.07 0.17 -0.04 1.89 1.73 2d3jA8 ILE 16 HG12 -1.21 0.01 -0.05 -0.04 1.49 0.21 2d3jA8 ILE 16 HG13 -0.21 0.06 0.07 -0.04 1.21 1.09 2d3jA8 ILE 16 HG23 -0.72 0.03 0.10 -0.04 0.93 0.30 2d3jA8 ILE 16 HD13 -0.21 0.02 -0.05 -0.04 0.88 0.60 2d3jA8 ASP 17 H -0.19 0.19 -0.08 -0.55 8.40 7.78 2d3jA8 ASP 17 HA 0.15 0.06 0.63 -0.75 4.63 4.71 2d3jA8 ASP 17 HB2 -0.04 -0.03 -0.05 -0.04 2.71 2.55 2d3jA8 ASP 17 HB3 -0.08 0.07 -0.07 -0.04 2.70 2.58 2d3jA8 ALA 18 H -0.08 0.17 0.12 -0.55 8.40 8.07 2d3jA8 ALA 18 HA -0.07 0.39 0.09 -0.75 4.34 4.00 2d3jA8 ALA 18 HB3 -0.14 -0.00 -0.17 -0.04 1.41 1.05 2d3jA8 HIS 19 H -0.48 0.09 -0.44 -0.55 8.41 7.03 2d3jA8 HIS 19 HA 0.01 0.08 0.33 -0.75 4.63 4.30 2d3jA8 HIS 19 HB2 0.00 0.03 -0.02 -0.04 3.26 3.23 2d3jA8 HIS 19 HB3 0.01 0.08 0.01 -0.04 3.20 3.25 2d3jA8 HIS 19 HD2 0.02 0.05 -0.04 -0.04 6.97 6.95 2d3jA8 HIS 19 HE1 0.08 0.03 -0.07 -0.04 7.75 7.75 2d3jA8 GLN 20 H 0.06 0.32 -0.15 -0.55 8.47 8.16 2d3jA8 GLN 20 HA 0.05 0.09 0.44 -0.75 4.36 4.19 2d3jA8 GLN 20 HB2 0.04 -0.08 0.15 -0.04 2.15 2.22 2d3jA8 GLN 20 HB3 0.02 0.14 0.12 -0.04 2.02 2.25 2d3jA8 GLN 20 HG2 0.06 -0.20 0.15 -0.04 2.40 2.37 2d3jA8 GLN 20 HG3 0.05 0.09 -0.18 -0.04 2.39 2.30 2d3jA8 GLN 20 HE21 0.05 -0.05 0.08 -0.04 6.97 7.01 2d3jA8 GLN 20 HE22 0.03 0.03 0.05 -0.04 7.69 7.76 2d3jA8 ALA 21 H 0.01 0.11 -0.20 -0.55 8.40 7.78 2d3jA8 ALA 21 HA 0.05 0.10 0.51 -0.75 4.34 4.24 2d3jA8 ALA 21 HB3 0.03 -0.04 0.14 -0.04 1.41 1.50 2d3jA8 ARG 22 H 0.03 0.49 -0.14 -0.55 8.46 8.28 2d3jA8 ARG 22 HA 0.07 0.13 0.17 -0.75 4.34 3.96 2d3jA8 ARG 22 HB2 0.03 -0.07 -0.09 -0.04 1.90 1.73 2d3jA8 ARG 22 HB3 0.06 0.11 0.11 -0.04 1.80 2.03 2d3jA8 ARG 22 HG2 0.05 -0.00 -0.16 -0.04 1.67 1.52 2d3jA8 ARG 22 HG3 0.05 0.05 -0.40 -0.04 1.67 1.33 2d3jA8 ARG 22 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 2d3jA8 ARG 22 HD3 0.04 0.03 -0.05 -0.04 3.22 3.20 2d3jA8 VAL 23 H 0.05 0.41 -0.13 -0.55 8.24 8.02 2d3jA8 VAL 23 HA 0.04 -0.02 0.27 -0.75 4.13 3.66 2d3jA8 VAL 23 HB 0.04 0.15 0.18 -0.04 2.12 2.44 2d3jA8 VAL 23 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 2d3jA8 VAL 23 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 2d3jA8 LEU 24 H 0.06 0.16 -0.80 -0.55 8.37 7.24 2d3jA8 LEU 24 HA 0.05 0.05 0.64 -0.75 4.35 4.33 2d3jA8 LEU 24 HB2 0.06 0.07 0.21 -0.04 1.64 1.94 2d3jA8 LEU 24 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 2d3jA8 LEU 24 HG 0.06 0.04 -0.04 -0.04 1.64 1.66 2d3jA8 LEU 24 HD13 0.06 -0.05 -0.15 -0.04 0.93 0.76 2d3jA8 LEU 24 HD23 0.06 0.00 0.02 -0.04 0.89 0.94 2d3jA8 ILE 25 H 0.07 0.50 0.15 -0.55 8.25 8.42 2d3jA8 ILE 25 HA 0.04 0.14 0.67 -0.75 4.18 4.27 2d3jA8 ILE 25 HB 0.01 -0.06 0.21 -0.04 1.89 2.01 2d3jA8 ILE 25 HG12 0.10 0.01 -0.08 -0.04 1.49 1.48 2d3jA8 ILE 25 HG13 0.19 -0.01 0.00 -0.04 1.21 1.35 2d3jA8 ILE 25 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 2d3jA8 ILE 25 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 2d3jA8 GLY 26 H 0.07 0.66 0.25 -0.55 8.43 8.86 2d3jA8 GLY 26 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 2d3jA8 GLY 26 HA3 0.07 0.03 0.47 -0.51 4.01 4.06 2d3jA8 PHE 27 H 0.19 0.21 -0.41 -0.55 8.34 7.77 2d3jA8 PHE 27 HA 0.01 0.08 0.64 -0.75 4.62 4.60 2d3jA8 PHE 27 HB2 0.01 0.07 -0.05 -0.04 3.15 3.14 2d3jA8 PHE 27 HB3 0.01 0.02 -0.05 -0.04 3.06 3.00 2d3jA8 PHE 27 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.10 2d3jA8 PHE 27 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.27 2d3jA8 PHE 27 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2d3jA8 GLU 28 H -0.40 0.20 0.07 -0.55 8.60 7.92 2d3jA8 GLU 28 HA -0.06 0.12 0.55 -0.75 4.29 4.14 2d3jA8 GLU 28 HB2 -0.08 0.05 -0.06 -0.04 2.09 1.96 2d3jA8 GLU 28 HB3 -0.18 0.01 0.08 -0.04 1.99 1.87 2d3jA8 GLU 28 HG2 -0.12 -0.06 -0.16 -0.04 2.34 1.97 2d3jA8 GLU 28 HG3 -0.09 0.06 -0.25 -0.04 2.34 2.03 2d3jA8 GLU 29 H -0.06 0.22 0.11 -0.55 8.60 8.33 2d3jA8 GLU 29 HA -0.11 0.14 0.78 -0.75 4.29 4.34 2d3jA8 GLU 29 HB2 0.04 -0.03 0.06 -0.04 2.09 2.11 2d3jA8 GLU 29 HB3 0.04 0.08 -0.02 -0.04 1.99 2.04 2d3jA8 GLU 29 HG2 0.16 0.06 -0.23 -0.04 2.34 2.29 2d3jA8 GLU 29 HG3 0.16 -0.03 -0.57 -0.04 2.34 1.86 2d3jA8 ASP 30 H -0.05 0.19 0.14 -0.55 8.40 8.13 2d3jA8 ASP 30 HA 0.01 0.24 0.83 -0.75 4.63 4.95 2d3jA8 ASP 30 HB2 0.14 0.03 0.14 -0.04 2.71 2.98 2d3jA8 ASP 30 HB3 -0.02 -0.09 0.10 -0.04 2.70 2.66 2d3jA8 ILE 31 H 0.07 0.49 0.24 -0.55 8.25 8.51 2d3jA8 ILE 31 HA 0.05 0.15 0.65 -0.75 4.18 4.27 2d3jA8 ILE 31 HB -0.03 -0.07 0.11 -0.04 1.89 1.87 2d3jA8 ILE 31 HG12 0.00 0.03 -0.11 -0.04 1.49 1.38 2d3jA8 ILE 31 HG13 0.02 0.17 -0.15 -0.04 1.21 1.21 2d3jA8 ILE 31 HG23 0.12 0.02 -0.18 -0.04 0.93 0.85 2d3jA8 ILE 31 HD13 -0.04 -0.02 -0.30 -0.04 0.88 0.48 2d3jA8 LEU 32 H 0.06 0.19 0.03 -0.55 8.37 8.11 2d3jA8 LEU 32 HA 0.18 0.01 0.56 -0.75 4.35 4.35 2d3jA8 LEU 32 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 2d3jA8 LEU 32 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 2d3jA8 LEU 32 HG 0.01 0.02 -0.09 -0.04 1.64 1.54 2d3jA8 LEU 32 HD13 0.15 0.01 -0.28 -0.04 0.93 0.77 2d3jA8 LEU 32 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.55 2d3jA8 ILE 33 H 0.13 0.42 0.51 -0.55 8.25 8.75 2d3jA8 ILE 33 HA -0.19 0.08 0.72 -0.75 4.18 4.03 2d3jA8 ILE 33 HB -0.10 0.06 0.12 -0.04 1.89 1.92 2d3jA8 ILE 33 HG12 -0.14 -0.01 -0.17 -0.04 1.49 1.13 2d3jA8 ILE 33 HG13 -0.01 0.03 -0.05 -0.04 1.21 1.14 2d3jA8 ILE 33 HG23 -1.34 -0.01 -0.10 -0.04 0.93 -0.56 2d3jA8 ILE 33 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 2d3jA8 VAL 34 H 0.08 0.62 0.39 -0.55 8.24 8.78 2d3jA8 VAL 34 HA 0.02 0.13 0.81 -0.75 4.13 4.34 2d3jA8 VAL 34 HB 0.07 -0.08 0.00 -0.04 2.12 2.08 2d3jA8 VAL 34 HG13 -0.06 0.04 -0.16 -0.04 0.97 0.75 2d3jA8 VAL 34 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 2d3jA8 SER 35 H -0.00 0.34 -0.06 -0.55 8.46 8.19 2d3jA8 SER 35 HA -0.07 0.07 0.69 -0.75 4.49 4.43 2d3jA8 SER 35 HB2 0.18 0.05 0.01 -0.04 3.95 4.14 2d3jA8 SER 35 HB3 0.22 0.01 -0.01 -0.04 3.93 4.10 2d3jA8 GLU 36 H -1.10 0.26 -0.10 -0.55 8.60 7.12 2d3jA8 GLU 36 HA -0.43 -0.04 -0.08 -0.75 4.29 2.99 2d3jA8 GLU 36 HB2 -0.00 0.20 0.16 -0.04 2.09 2.40 2d3jA8 GLU 36 HB3 -0.17 -0.11 0.07 -0.04 1.99 1.73 2d3jA8 GLU 36 HG2 -0.03 -0.12 -0.48 -0.04 2.34 1.67 2d3jA8 GLU 36 HG3 -0.02 0.09 -0.03 -0.04 2.34 2.34 2d3jA8 GLY 37 H -0.25 0.33 -0.48 -0.55 8.43 7.49 2d3jA8 GLY 37 HA2 -0.15 -0.07 0.24 -0.51 4.01 3.52 2d3jA8 GLY 37 HA3 -0.16 0.12 0.54 -0.51 4.01 4.00 2d3jA8 LYS 38 H -0.06 0.43 -0.48 -0.55 8.42 7.76 2d3jA8 LYS 38 HA 0.02 0.09 0.42 -0.75 4.32 4.10 2d3jA8 LYS 38 HB2 0.03 0.11 0.04 -0.04 1.87 2.01 2d3jA8 LYS 38 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2d3jA8 LYS 38 HG2 0.03 -0.05 0.09 -0.04 1.46 1.49 2d3jA8 LYS 38 HG3 0.04 0.02 0.06 -0.04 1.46 1.53 2d3jA8 LYS 38 HD2 0.04 -0.05 0.01 -0.04 1.69 1.64 2d3jA8 LYS 38 HD3 0.07 0.08 0.01 -0.04 1.68 1.80 2d3jA8 LYS 38 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2d3jA8 LYS 38 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.92 2d3jA8 MET 39 H 0.02 0.43 -0.48 -0.55 8.47 7.90 2d3jA8 MET 39 HA 0.08 -0.06 0.51 -0.75 4.52 4.29 2d3jA8 MET 39 HB2 0.12 0.00 0.06 -0.04 2.15 2.29 2d3jA8 MET 39 HB3 0.23 0.07 0.09 -0.04 2.03 2.38 2d3jA8 MET 39 HG2 0.04 -0.16 -0.00 -0.04 2.63 2.46 2d3jA8 MET 39 HG3 0.04 0.23 0.07 -0.04 2.56 2.86 2d3jA8 MET 39 HE3 0.08 0.03 0.10 -0.04 2.10 2.27 2d3jA8 ALA 40 H 0.15 0.31 0.32 -0.55 8.40 8.63 2d3jA8 ALA 40 HA 0.09 0.15 0.62 -0.75 4.34 4.45 2d3jA8 ALA 40 HB3 0.14 0.01 0.15 -0.04 1.41 1.67 2d3jA8 PRO 41 HA -0.05 0.15 0.50 -0.51 4.44 4.53 2d3jA8 PRO 41 HB2 -0.03 -0.02 0.21 -0.04 2.28 2.40 2d3jA8 PRO 41 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2d3jA8 PRO 41 HG2 0.03 0.00 0.05 -0.04 2.03 2.08 2d3jA8 PRO 41 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2d3jA8 PRO 41 HD2 0.07 0.09 0.21 -0.04 3.68 4.00 2d3jA8 PRO 41 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 2d3jA8 PHE 42 H 0.24 0.60 -0.83 -0.55 8.34 7.80 2d3jA8 PHE 42 HA 0.08 0.03 0.20 -0.75 4.62 4.17 2d3jA8 PHE 42 HB2 0.11 -0.01 0.04 -0.04 3.15 3.25 2d3jA8 PHE 42 HB3 0.06 0.13 0.13 -0.04 3.06 3.34 2d3jA8 PHE 42 HD2 -0.00 0.14 -0.08 -0.04 7.28 7.30 2d3jA8 PHE 42 HE2 -0.56 0.03 -0.03 -0.04 7.38 6.78 2d3jA8 PHE 42 HZ -0.21 0.03 0.01 -0.04 7.32 7.11 2d3jA8 THR 43 H -1.19 0.16 -0.40 -0.55 8.28 6.30 2d3jA8 THR 43 HA -0.76 0.03 0.13 -0.75 4.39 3.05 2d3jA8 THR 43 HB -0.40 0.05 -0.07 -0.04 4.32 3.86 2d3jA8 THR 43 HG23 -0.36 0.03 -0.20 -0.04 1.22 0.65 2d3jA8 HIS 44 H -0.07 0.36 -0.26 -0.55 8.41 7.90 2d3jA8 HIS 44 HA -0.06 0.07 0.42 -0.75 4.63 4.31 2d3jA8 HIS 44 HB2 -0.07 -0.01 0.11 -0.04 3.26 3.26 2d3jA8 HIS 44 HB3 -0.04 0.05 0.15 -0.04 3.20 3.31 2d3jA8 HIS 44 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 2d3jA8 HIS 44 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.66 2d3jA8 ASP 45 H 0.06 0.12 -0.04 -0.55 8.40 7.99 2d3jA8 ASP 45 HA -0.22 0.42 0.54 -0.75 4.63 4.61 2d3jA8 ASP 45 HB2 0.08 -0.03 0.09 -0.04 2.71 2.81 2d3jA8 ASP 45 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2d3jA8 PHE 46 H 0.19 0.57 -0.10 -0.55 8.34 8.45 2d3jA8 PHE 46 HA 0.02 -0.05 0.29 -0.75 4.62 4.13 2d3jA8 PHE 46 HB2 0.27 -0.04 -0.05 -0.04 3.15 3.28 2d3jA8 PHE 46 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.01 2d3jA8 PHE 46 HD2 -0.01 0.06 -0.24 -0.04 7.28 7.05 2d3jA8 PHE 46 HE2 -0.39 -0.01 -0.18 -0.04 7.38 6.76 2d3jA8 PHE 46 HZ -0.11 -0.01 -0.15 -0.04 7.32 7.02 2d3jA8 ARG 47 H 0.14 0.44 -0.19 -0.55 8.46 8.30 2d3jA8 ARG 47 HA 0.12 0.19 0.50 -0.75 4.34 4.40 2d3jA8 ARG 47 HB2 0.06 -0.07 0.18 -0.04 1.90 2.04 2d3jA8 ARG 47 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 2d3jA8 ARG 47 HG2 0.19 0.06 0.19 -0.04 1.67 2.08 2d3jA8 ARG 47 HG3 0.06 0.07 0.23 -0.04 1.67 1.99 2d3jA8 ARG 47 HD2 0.05 -0.02 0.00 -0.04 3.22 3.21 2d3jA8 ARG 47 HD3 0.10 -0.04 -0.05 -0.04 3.22 3.20 2d3jA8 LYS 48 H -0.06 0.39 -0.25 -0.55 8.42 7.95 2d3jA8 LYS 48 HA -0.06 0.06 0.69 -0.75 4.32 4.26 2d3jA8 LYS 48 HB2 -0.08 -0.02 -0.01 -0.04 1.87 1.72 2d3jA8 LYS 48 HB3 -0.22 0.16 0.18 -0.04 1.79 1.88 2d3jA8 LYS 48 HG2 -0.10 -0.02 -0.30 -0.04 1.46 1.01 2d3jA8 LYS 48 HG3 -0.07 -0.04 -0.03 -0.04 1.46 1.28 2d3jA8 LYS 48 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.50 2d3jA8 LYS 48 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 2d3jA8 LYS 48 HE2 -0.15 -0.03 -0.07 -0.04 2.99 2.70 2d3jA8 LYS 48 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76 2d3jA8 ALA 49 H -0.04 0.29 0.08 -0.55 8.40 8.18 2d3jA8 ALA 49 HA -0.05 0.01 0.54 -0.75 4.34 4.09 2d3jA8 ALA 49 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 2d3jA8 GLN 50 H -0.02 0.21 0.12 -0.55 8.47 8.23 2d3jA8 GLN 50 HA -0.02 0.14 0.84 -0.75 4.36 4.57 2d3jA8 GLN 50 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 2d3jA8 GLN 50 HB3 -0.02 -0.02 0.18 -0.04 2.02 2.13 2d3jA8 GLN 50 HG2 -0.02 0.07 -0.14 -0.04 2.40 2.26 2d3jA8 GLN 50 HG3 -0.02 -0.00 -0.01 -0.04 2.39 2.32 2d3jA8 GLN 50 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.88 2d3jA8 GLN 50 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 2d3jA8 GLN 51 H -0.00 0.25 -0.20 -0.55 8.47 7.97 2d3jA8 GLN 51 HA 0.00 0.08 0.36 -0.75 4.36 4.05 2d3jA8 GLN 51 HB2 0.02 0.17 0.17 -0.04 2.15 2.47 2d3jA8 GLN 51 HB3 0.01 -0.10 -0.17 -0.04 2.02 1.72 2d3jA8 GLN 51 HG2 0.05 0.06 -0.04 -0.04 2.40 2.43 2d3jA8 GLN 51 HG3 0.06 0.00 -0.03 -0.04 2.39 2.38 2d3jA8 GLN 51 HE21 0.06 0.01 -0.08 -0.04 6.97 6.92 2d3jA8 GLN 51 HE22 0.03 0.00 -0.10 -0.04 7.69 7.58 2d3jA8 ARG 52 H 0.01 -0.07 0.11 -0.55 8.46 7.96 2d3jA8 ARG 52 HA 0.03 0.19 0.41 -0.75 4.34 4.22 2d3jA8 ARG 52 HB2 0.04 0.09 -0.25 -0.04 1.90 1.74 2d3jA8 ARG 52 HB3 0.05 -0.07 -0.14 -0.04 1.80 1.60 2d3jA8 ARG 52 HG2 0.07 -0.06 0.03 -0.04 1.67 1.67 2d3jA8 ARG 52 HG3 0.06 0.11 0.07 -0.04 1.67 1.87 2d3jA8 ARG 52 HD2 0.04 0.05 0.25 -0.04 3.22 3.51 2d3jA8 ARG 52 HD3 0.03 0.07 0.29 -0.04 3.22 3.57 2d3jA8 MET 53 H -0.00 -0.15 0.06 -0.55 8.47 7.83 2d3jA8 MET 53 HA 0.00 -0.02 0.14 -0.75 4.52 3.89 2d3jA8 MET 53 HB2 -0.08 -0.01 0.11 -0.04 2.15 2.12 2d3jA8 MET 53 HB3 -0.30 0.26 0.06 -0.04 2.03 2.00 2d3jA8 MET 53 HG2 -0.06 -0.12 -0.00 -0.04 2.63 2.40 2d3jA8 MET 53 HG3 -0.16 -0.02 -0.03 -0.04 2.56 2.31 2d3jA8 MET 53 HE3 -1.09 0.01 -0.07 -0.04 2.10 0.92 2d3jA8 PRO 54 HA 0.18 0.11 0.75 -0.51 4.44 4.97 2d3jA8 PRO 54 HB2 0.02 -0.06 0.10 -0.04 2.28 2.31 2d3jA8 PRO 54 HB3 0.09 0.34 0.16 -0.04 2.02 2.57 2d3jA8 PRO 54 HG2 -0.00 -0.12 0.14 -0.04 2.03 2.01 2d3jA8 PRO 54 HG3 -0.02 -0.18 0.12 -0.04 2.03 1.91 2d3jA8 PRO 54 HD2 -0.01 -0.11 -0.07 -0.04 3.68 3.46 2d3jA8 PRO 54 HD3 -0.03 0.25 0.04 -0.04 3.65 3.88 2d3jA8 ALA 55 H 0.05 0.05 0.03 -0.55 8.40 7.98 2d3jA8 ALA 55 HA 0.14 0.17 0.64 -0.75 4.34 4.54 2d3jA8 ALA 55 HB3 0.01 -0.04 0.06 -0.04 1.41 1.41 2d3jA8 ILE 56 H 0.09 0.82 0.52 -0.55 8.25 9.13 2d3jA8 ILE 56 HA 0.07 0.12 0.67 -0.75 4.18 4.29 2d3jA8 ILE 56 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2d3jA8 ILE 56 HG12 0.12 -0.08 -0.19 -0.04 1.49 1.30 2d3jA8 ILE 56 HG13 0.10 0.20 -0.35 -0.04 1.21 1.12 2d3jA8 ILE 56 HG23 0.13 0.01 -0.13 -0.04 0.93 0.89 2d3jA8 ILE 56 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.70 2d3jA8 PRO 57 HA 0.04 0.07 0.72 -0.51 4.44 4.76 2d3jA8 PRO 57 HB2 0.04 -0.11 0.04 -0.04 2.28 2.21 2d3jA8 PRO 57 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2d3jA8 PRO 57 HG2 0.05 -0.11 0.09 -0.04 2.03 2.03 2d3jA8 PRO 57 HG3 0.04 0.09 0.11 -0.04 2.03 2.24 2d3jA8 PRO 57 HD2 0.07 0.10 0.28 -0.04 3.68 4.09 2d3jA8 PRO 57 HD3 0.05 0.23 0.27 -0.04 3.65 4.15 2d3jA8 VAL 58 H 0.04 0.34 0.28 -0.55 8.24 8.34 2d3jA8 VAL 58 HA 0.03 0.12 0.37 -0.75 4.13 3.90 2d3jA8 VAL 58 HB 0.03 0.10 0.25 -0.04 2.12 2.46 2d3jA8 VAL 58 HG13 0.03 -0.02 0.01 -0.04 0.97 0.95 2d3jA8 VAL 58 HG23 0.03 -0.01 0.06 -0.04 0.95 0.99 2d3jA8 ASN 59 H 0.04 -0.00 -0.34 -0.55 8.53 7.68 2d3jA8 ASN 59 HA 0.05 0.00 0.24 -0.75 4.76 4.29 2d3jA8 ASN 59 HB2 0.03 -0.06 0.06 -0.04 2.88 2.87 2d3jA8 ASN 59 HB3 0.04 0.05 -0.01 -0.04 2.79 2.83 2d3jA8 ASN 59 HD21 0.04 0.01 0.08 -0.04 7.03 7.12 2d3jA8 ASN 59 HD22 0.03 -0.03 0.01 -0.04 7.74 7.71 2d3jA8 ILE 60 H 0.07 0.54 -0.23 -0.55 8.25 8.08 2d3jA8 ILE 60 HA 0.07 -0.03 0.74 -0.75 4.18 4.21 2d3jA8 ILE 60 HB 0.12 0.12 0.12 -0.04 1.89 2.21 2d3jA8 ILE 60 HG12 0.07 -0.04 -0.02 -0.04 1.49 1.45 2d3jA8 ILE 60 HG13 0.08 0.00 0.04 -0.04 1.21 1.30 2d3jA8 ILE 60 HG23 0.19 0.04 -0.23 -0.04 0.93 0.89 2d3jA8 ILE 60 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.87 2d3jA8 HIS 61 H 0.10 0.14 0.20 -0.55 8.41 8.31 2d3jA8 HIS 61 HA 0.01 0.25 0.56 -0.75 4.63 4.69 2d3jA8 HIS 61 HB2 -0.03 0.07 0.10 -0.04 3.26 3.36 2d3jA8 HIS 61 HB3 -0.07 -0.07 0.11 -0.04 3.20 3.12 2d3jA8 HIS 61 HD2 -0.03 0.05 0.02 -0.04 6.97 6.97 2d3jA8 HIS 61 HE1 -0.11 -0.03 -0.11 -0.04 7.75 7.45 2d3jA8 SER 62 H -0.03 0.17 0.06 -0.55 8.46 8.11 2d3jA8 SER 62 HA -1.09 0.23 0.80 -0.75 4.49 3.68 2d3jA8 SER 62 HB2 -0.12 -0.07 -0.16 -0.04 3.95 3.55 2d3jA8 SER 62 HB3 -0.31 0.11 -0.20 -0.04 3.93 3.49 2d3jA8 MET 63 H -0.51 0.71 0.30 -0.55 8.47 8.43 2d3jA8 MET 63 HA 0.02 0.12 0.74 -0.75 4.52 4.65 2d3jA8 MET 63 HB2 0.36 0.03 -0.01 -0.04 2.15 2.49 2d3jA8 MET 63 HB3 0.20 -0.02 0.04 -0.04 2.03 2.22 2d3jA8 MET 63 HG2 0.14 0.04 -0.01 -0.04 2.63 2.75 2d3jA8 MET 63 HG3 0.37 0.03 -0.36 -0.04 2.56 2.56 2d3jA8 MET 63 HE3 0.41 0.01 -0.11 -0.04 2.10 2.37 2d3jA8 ASN 64 H 0.06 0.16 0.19 -0.55 8.53 8.38 2d3jA8 ASN 64 HA 0.03 0.15 0.80 -0.75 4.76 4.98 2d3jA8 ASN 64 HB2 0.02 -0.06 0.08 -0.04 2.88 2.88 2d3jA8 ASN 64 HB3 -0.01 0.02 -0.03 -0.04 2.79 2.73 2d3jA8 ASN 64 HD21 0.09 -0.10 -0.06 -0.04 7.03 6.92 2d3jA8 ASN 64 HD22 0.01 0.05 -0.07 -0.04 7.74 7.69 2d3jA8 PHE 65 H 0.05 0.58 0.34 -0.55 8.34 8.76 2d3jA8 PHE 65 HA -0.14 -0.01 0.83 -0.75 4.62 4.54 2d3jA8 PHE 65 HB2 -0.24 0.14 0.12 -0.04 3.15 3.13 2d3jA8 PHE 65 HB3 -0.29 -0.00 0.07 -0.04 3.06 2.80 2d3jA8 PHE 65 HD2 -0.02 -0.05 -0.37 -0.04 7.28 6.80 2d3jA8 PHE 65 HE2 0.33 0.00 -0.12 -0.04 7.38 7.55 2d3jA8 PHE 65 HZ 0.53 0.04 -0.11 -0.04 7.32 7.75 2d3jA8 THR 66 H -0.38 0.87 0.44 -0.55 8.28 8.66 2d3jA8 THR 66 HA -0.35 0.30 1.07 -0.75 4.39 4.65 2d3jA8 THR 66 HB -1.18 -0.11 -0.05 -0.04 4.32 2.94 2d3jA8 THR 66 HG23 -1.06 0.01 -0.23 -0.04 1.22 -0.10 2d3jA8 TRP 67 H -0.01 0.68 0.41 -0.55 7.97 8.50 2d3jA8 TRP 67 HA -0.26 0.10 0.80 -0.75 4.62 4.51 2d3jA8 TRP 67 HB2 -0.04 0.12 0.25 -0.04 3.23 3.51 2d3jA8 TRP 67 HB3 -0.11 -0.06 -0.10 -0.04 3.23 2.92 2d3jA8 TRP 67 HD1 -0.12 0.06 0.13 -0.04 7.22 7.24 2d3jA8 TRP 67 HE1 -0.10 0.03 -0.09 -0.04 10.20 9.99 2d3jA8 TRP 67 HE3 -0.13 -0.02 -0.12 -0.04 7.59 7.28 2d3jA8 TRP 67 HZ2 -0.90 0.05 -0.20 -0.04 7.44 6.35 2d3jA8 TRP 67 HZ3 -0.37 -0.00 -0.16 -0.04 7.13 6.55 2d3jA8 TRP 67 HH2 -1.57 0.01 -0.23 -0.04 7.19 5.36 2d3jA8 GLN 68 H 0.27 0.72 0.35 -0.55 8.47 9.26 2d3jA8 GLN 68 HA -0.04 0.20 0.25 -0.75 4.36 4.02 2d3jA8 GLN 68 HB2 0.18 0.10 -0.11 -0.04 2.15 2.28 2d3jA8 GLN 68 HB3 0.14 0.11 -0.22 -0.04 2.02 2.01 2d3jA8 GLN 68 HG2 0.38 -0.10 -0.25 -0.04 2.40 2.40 2d3jA8 GLN 68 HG3 0.55 -0.14 -0.30 -0.04 2.39 2.46 2d3jA8 GLN 68 HE21 0.22 0.42 0.06 -0.04 6.97 7.63 2d3jA8 GLN 68 HE22 0.16 -0.12 0.01 -0.04 7.69 7.70 2d3jA8 ALA 69 H -0.03 0.32 -0.68 -0.55 8.40 7.46 2d3jA8 ALA 69 HA 0.14 0.06 0.52 -0.75 4.34 4.31 2d3jA8 ALA 69 HB3 -0.01 -0.01 -0.23 -0.04 1.41 1.12 2d3jA8 ALA 70 H 0.32 0.28 -0.17 -0.55 8.40 8.29 2d3jA8 ALA 70 HA 0.25 0.19 0.78 -0.75 4.34 4.82 2d3jA8 ALA 70 HB3 0.25 0.07 -0.10 -0.04 1.41 1.58 2d3jA8 GLY 71 H 0.13 0.29 0.01 -0.55 8.43 8.31 2d3jA8 GLY 71 HA2 -0.28 0.08 0.34 -0.51 4.01 3.64 2d3jA8 GLY 71 HA3 -0.13 0.06 0.17 -0.51 4.01 3.60 2d3jA8 GLN 72 H -0.11 0.31 0.47 -0.55 8.47 8.59 2d3jA8 GLN 72 HA -0.17 0.18 0.86 -0.75 4.36 4.48 2d3jA8 GLN 72 HB2 -0.02 0.01 0.12 -0.04 2.15 2.23 2d3jA8 GLN 72 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 2d3jA8 GLN 72 HG2 -0.03 0.02 0.00 -0.04 2.40 2.35 2d3jA8 GLN 72 HG3 -0.07 0.07 -0.05 -0.04 2.39 2.29 2d3jA8 GLN 72 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 2d3jA8 GLN 72 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 2d3jA8 ALA 73 H 0.11 0.31 0.24 -0.55 8.40 8.51 2d3jA8 ALA 73 HA 0.03 0.10 0.30 -0.75 4.34 4.03 2d3jA8 ALA 73 HB3 0.16 -0.03 0.19 -0.04 1.41 1.68 2d3jA8 GLU 74 H 0.18 0.41 0.02 -0.55 8.60 8.66 2d3jA8 GLU 74 HA -0.08 0.08 0.60 -0.75 4.29 4.14 2d3jA8 GLU 74 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 2d3jA8 GLU 74 HB3 -0.11 0.03 -0.08 -0.04 1.99 1.79 2d3jA8 GLU 74 HG2 -0.72 -0.12 -0.02 -0.04 2.34 1.44 2d3jA8 GLU 74 HG3 0.03 0.07 -0.04 -0.04 2.34 2.36 2d3jA8 TYR 75 H 0.12 0.17 0.31 -0.55 8.29 8.34 2d3jA8 TYR 75 HA -0.01 0.11 0.77 -0.75 4.56 4.68 2d3jA8 TYR 75 HB2 -0.12 -0.08 0.16 -0.04 3.06 2.98 2d3jA8 TYR 75 HB3 -0.06 0.10 0.02 -0.04 2.98 3.00 2d3jA8 TYR 75 HD2 -0.02 0.09 0.07 -0.04 7.15 7.24 2d3jA8 TYR 75 HE2 -0.02 0.03 0.05 -0.04 6.85 6.87 2d3jA8 PHE 76 H 0.17 0.72 0.36 -0.55 8.34 9.03 2d3jA8 PHE 76 HA -0.11 0.11 0.83 -0.75 4.62 4.70 2d3jA8 PHE 76 HB2 -0.07 -0.10 -0.28 -0.04 3.15 2.65 2d3jA8 PHE 76 HB3 -0.05 -0.11 -0.16 -0.04 3.06 2.70 2d3jA8 PHE 76 HD2 -0.11 -0.05 -0.14 -0.04 7.28 6.95 2d3jA8 PHE 76 HE2 -0.11 -0.02 -0.02 -0.04 7.38 7.19 2d3jA8 PHE 76 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 2d3jA8 TYR 77 H -0.56 0.81 0.35 -0.55 8.29 8.33 2d3jA8 TYR 77 HA 0.05 0.21 1.00 -0.75 4.56 5.08 2d3jA8 TYR 77 HB2 -0.07 0.05 -0.03 -0.04 3.06 2.97 2d3jA8 TYR 77 HB3 -0.34 -0.06 -0.28 -0.04 2.98 2.27 2d3jA8 TYR 77 HD2 -0.30 -0.03 -0.63 -0.04 7.15 6.15 2d3jA8 TYR 77 HE2 0.29 0.16 -0.40 -0.04 6.85 6.86 2d3jA8 GLU 78 H 0.22 0.63 0.26 -0.55 8.60 9.17 2d3jA8 GLU 78 HA 0.27 0.20 0.66 -0.75 4.29 4.66 2d3jA8 GLU 78 HB2 0.18 0.05 -0.11 -0.04 2.09 2.17 2d3jA8 GLU 78 HB3 0.13 -0.07 -0.01 -0.04 1.99 2.00 2d3jA8 GLU 78 HG2 0.19 0.19 0.15 -0.04 2.34 2.82 2d3jA8 GLU 78 HG3 0.12 -0.04 0.00 -0.04 2.34 2.39 2d3jA8 PHE 79 H 0.48 0.83 0.32 -0.55 8.34 9.41 2d3jA8 PHE 79 HA 0.16 0.01 0.93 -0.75 4.62 4.97 2d3jA8 PHE 79 HB2 0.13 0.05 0.24 -0.04 3.15 3.53 2d3jA8 PHE 79 HB3 0.09 0.03 -0.10 -0.04 3.06 3.03 2d3jA8 PHE 79 HD2 0.21 0.10 -0.12 -0.04 7.28 7.43 2d3jA8 PHE 79 HE2 -0.03 0.03 -0.17 -0.04 7.38 7.17 2d3jA8 PHE 79 HZ -0.36 -0.05 -0.15 -0.04 7.32 6.71 2d3jA8 LEU 80 H 0.14 0.17 0.30 -0.55 8.37 8.44 2d3jA8 LEU 80 HA 0.11 0.05 0.29 -0.75 4.35 4.04 2d3jA8 LEU 80 HB2 0.09 -0.07 0.04 -0.04 1.64 1.66 2d3jA8 LEU 80 HB3 0.08 0.01 -0.02 -0.04 1.64 1.67 2d3jA8 LEU 80 HG 0.06 -0.01 0.00 -0.04 1.64 1.66 2d3jA8 LEU 80 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2d3jA8 LEU 80 HD23 0.06 0.00 -0.08 -0.04 0.89 0.82 2d3jA8 SER 81 H 0.16 0.66 0.19 -0.55 8.46 8.93 2d3jA8 SER 81 HA 0.10 0.15 0.73 -0.75 4.49 4.72 2d3jA8 SER 81 HB2 0.10 -0.11 -0.14 -0.04 3.95 3.76 2d3jA8 SER 81 HB3 0.09 0.02 -0.14 -0.04 3.93 3.85 2d3jA8 LEU 82 H 0.09 0.22 -0.15 -0.55 8.37 7.99 2d3jA8 LEU 82 HA 0.17 0.26 0.52 -0.75 4.35 4.53 2d3jA8 LEU 82 HB2 0.16 0.00 -0.17 -0.04 1.64 1.59 2d3jA8 LEU 82 HB3 -0.04 0.00 0.09 -0.04 1.64 1.66 2d3jA8 LEU 82 HG -0.23 -0.06 -0.13 -0.04 1.64 1.18 2d3jA8 LEU 82 HD13 -0.06 0.05 -0.23 -0.04 0.93 0.65 2d3jA8 LEU 82 HD23 0.16 -0.01 0.00 -0.04 0.89 1.00 2d3jA8 ARG 83 H 0.15 0.56 0.27 -0.55 8.46 8.88 2d3jA8 ARG 83 HA 0.00 0.15 0.73 -0.75 4.34 4.47 2d3jA8 ARG 83 HB2 0.06 -0.10 -0.06 -0.04 1.90 1.76 2d3jA8 ARG 83 HB3 0.03 0.15 0.07 -0.04 1.80 2.01 2d3jA8 ARG 83 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 2d3jA8 ARG 83 HG3 0.01 0.14 0.17 -0.04 1.67 1.95 2d3jA8 ARG 83 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 2d3jA8 ARG 83 HD3 0.05 -0.24 -0.30 -0.04 3.22 2.69 2d3jA8 SER 84 H 0.01 0.17 0.31 -0.55 8.46 8.40 2d3jA8 SER 84 HA 0.12 0.10 1.09 -0.75 4.49 5.05 2d3jA8 SER 84 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 2d3jA8 SER 84 HB3 0.01 0.06 0.32 -0.04 3.93 4.28 2d3jA8 LEU 85 H 0.03 0.66 0.33 -0.55 8.37 8.85 2d3jA8 LEU 85 HA 0.02 0.17 0.76 -0.75 4.35 4.55 2d3jA8 LEU 85 HB2 -0.00 -0.03 -0.05 -0.04 1.64 1.52 2d3jA8 LEU 85 HB3 0.02 -0.02 0.07 -0.04 1.64 1.68 2d3jA8 LEU 85 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2d3jA8 LEU 85 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 2d3jA8 LEU 85 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 2d3jA8 ASP 86 H 0.02 0.24 0.18 -0.55 8.40 8.30 2d3jA8 ASP 86 HA 0.03 0.23 0.95 -0.75 4.63 5.09 2d3jA8 ASP 86 HB2 0.04 -0.03 0.20 -0.04 2.71 2.88 2d3jA8 ASP 86 HB3 0.03 0.05 -0.06 -0.04 2.70 2.67 2d3jA8 LYS 87 H 0.02 -0.07 0.19 -0.55 8.42 8.01 2d3jA8 LYS 87 HA 0.01 0.23 0.75 -0.75 4.32 4.56 2d3jA8 LYS 87 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.78 2d3jA8 LYS 87 HB3 0.01 0.05 -0.08 -0.04 1.79 1.73 2d3jA8 LYS 87 HG2 0.01 0.06 -0.59 -0.04 1.46 0.89 2d3jA8 LYS 87 HG3 0.01 0.01 -0.12 -0.04 1.46 1.33 2d3jA8 LYS 87 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2d3jA8 LYS 87 HD3 0.00 -0.06 0.11 -0.04 1.68 1.70 2d3jA8 LYS 87 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 2d3jA8 LYS 87 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2d3jA8 GLY 88 H 0.02 0.05 0.17 -0.55 8.43 8.12 2d3jA8 GLY 88 HA2 0.01 0.19 0.65 -0.51 4.01 4.35 2d3jA8 GLY 88 HA3 0.01 0.07 0.36 -0.51 4.01 3.95 2d3jA8 ILE 89 H 0.02 0.04 -0.11 -0.55 8.25 7.64 2d3jA8 ILE 89 HA 0.01 0.16 0.27 -0.75 4.18 3.87 2d3jA8 ILE 89 HB 0.03 -0.05 -0.14 -0.04 1.89 1.68 2d3jA8 ILE 89 HG12 0.02 0.10 -0.58 -0.04 1.49 0.99 2d3jA8 ILE 89 HG13 0.02 -0.07 -0.37 -0.04 1.21 0.75 2d3jA8 ILE 89 HG23 0.03 0.01 -0.32 -0.04 0.93 0.60 2d3jA8 ILE 89 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 2d3jA8 MET 90 H 0.01 -0.03 -1.28 -0.55 8.47 6.63 2d3jA8 MET 90 HA 0.00 0.08 0.08 -0.75 4.52 3.93 2d3jA8 MET 90 HB2 0.00 0.07 0.10 -0.04 2.15 2.28 2d3jA8 MET 90 HB3 0.00 -0.01 0.00 -0.04 2.03 1.98 2d3jA8 MET 90 HG2 -0.01 -0.06 -0.30 -0.04 2.63 2.23 2d3jA8 MET 90 HG3 -0.01 0.11 -0.04 -0.04 2.56 2.58 2d3jA8 MET 90 HE3 0.00 0.04 0.04 -0.04 2.10 2.14 2d3jA8 ALA 91 H -0.01 0.55 0.30 -0.55 8.40 8.69 2d3jA8 ALA 91 HA -0.03 0.11 0.67 -0.75 4.34 4.33 2d3jA8 ALA 91 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.23 2d3jA8 ASP 92 H -0.06 0.65 0.12 -0.55 8.40 8.56 2d3jA8 ASP 92 HA -0.07 0.06 0.71 -0.75 4.63 4.57 2d3jA8 ASP 92 HB2 -0.04 -0.04 0.04 -0.04 2.71 2.63 2d3jA8 ASP 92 HB3 -0.05 0.07 0.12 -0.04 2.70 2.80 2d3jA8 PRO 93 HA -0.22 0.18 0.55 -0.51 4.44 4.44 2d3jA8 PRO 93 HB2 -0.44 0.06 -0.08 -0.04 2.28 1.77 2d3jA8 PRO 93 HB3 -0.93 0.00 0.00 -0.04 2.02 1.05 2d3jA8 PRO 93 HG2 -0.17 0.05 -0.24 -0.04 2.03 1.63 2d3jA8 PRO 93 HG3 -0.34 0.03 -0.20 -0.04 2.03 1.47 2d3jA8 PRO 93 HD2 -0.10 -0.06 0.17 -0.04 3.68 3.66 2d3jA8 PRO 93 HD3 -0.22 0.12 -0.04 -0.04 3.65 3.47 2d3jA8 THR 94 H -0.23 0.69 0.35 -0.55 8.28 8.54 2d3jA8 THR 94 HA -0.17 0.16 0.78 -0.75 4.39 4.39 2d3jA8 THR 94 HB -0.13 0.02 0.12 -0.04 4.32 4.28 2d3jA8 THR 94 HG23 -0.09 0.04 -0.14 -0.04 1.22 0.99 2d3jA8 VAL 95 H -0.21 0.26 0.24 -0.55 8.24 7.98 2d3jA8 VAL 95 HA -0.23 0.25 0.94 -0.75 4.13 4.34 2d3jA8 VAL 95 HB -0.29 -0.06 0.04 -0.04 2.12 1.76 2d3jA8 VAL 95 HG13 -0.32 0.01 -0.16 -0.04 0.97 0.46 2d3jA8 VAL 95 HG23 -0.69 0.06 -0.04 -0.04 0.95 0.24 2d3jA8 ASN 96 H -0.16 0.42 0.21 -0.55 8.53 8.45 2d3jA8 ASN 96 HA -0.08 0.09 0.50 -0.75 4.76 4.52 2d3jA8 ASN 96 HB2 -0.10 0.06 0.26 -0.04 2.88 3.07 2d3jA8 ASN 96 HB3 -0.09 -0.07 0.26 -0.04 2.79 2.85 2d3jA8 ASN 96 HD21 -0.04 0.41 0.28 -0.04 7.03 7.63 2d3jA8 ASN 96 HD22 -0.03 -0.05 0.13 -0.04 7.74 7.75 2d3jA8 VAL 97 H -0.09 0.20 -0.65 -0.55 8.24 7.15 2d3jA8 VAL 97 HA 0.06 0.15 0.72 -0.75 4.13 4.31 2d3jA8 VAL 97 HB 0.32 0.09 0.05 -0.04 2.12 2.54 2d3jA8 VAL 97 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 2d3jA8 VAL 97 HG23 0.15 -0.02 -0.18 -0.04 0.95 0.86 2d3jA8 PRO 98 HA 0.04 0.09 0.59 -0.51 4.44 4.65 2d3jA8 PRO 98 HB2 0.10 0.17 0.09 -0.04 2.28 2.60 2d3jA8 PRO 98 HB3 0.05 -0.00 0.16 -0.04 2.02 2.19 2d3jA8 PRO 98 HG2 0.07 0.05 0.13 -0.04 2.03 2.24 2d3jA8 PRO 98 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 2d3jA8 PRO 98 HD2 0.24 0.12 0.19 -0.04 3.68 4.19 2d3jA8 PRO 98 HD3 0.11 0.13 0.22 -0.04 3.65 4.06 2d3jA8 LEU 99 H 0.06 0.13 0.18 -0.55 8.37 8.20 2d3jA8 LEU 99 HA 0.16 0.09 0.32 -0.75 4.35 4.16 2d3jA8 LEU 99 HB2 0.08 -0.03 0.14 -0.04 1.64 1.79 2d3jA8 LEU 99 HB3 0.16 0.01 0.13 -0.04 1.64 1.90 2d3jA8 LEU 99 HG 0.02 0.01 0.08 -0.04 1.64 1.71 2d3jA8 LEU 99 HD13 -0.02 0.04 0.06 -0.04 0.93 0.96 2d3jA8 LEU 99 HD23 -0.09 0.01 0.06 -0.04 0.89 0.83 2d3jA8 LEU 100 H 0.17 0.22 -0.47 -0.55 8.37 7.74 2d3jA8 LEU 100 HA -0.04 0.13 0.55 -0.75 4.35 4.23 2d3jA8 LEU 100 HB2 0.16 0.12 0.24 -0.04 1.64 2.11 2d3jA8 LEU 100 HB3 0.13 -0.02 -0.05 -0.04 1.64 1.67 2d3jA8 LEU 100 HG 0.05 0.02 -0.27 -0.04 1.64 1.40 2d3jA8 LEU 100 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.99 2d3jA8 LEU 100 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2d3jA8 GLY 101 H -1.10 0.64 0.29 -0.55 8.43 7.71 2d3jA8 GLY 101 HA2 -0.60 0.01 0.33 -0.51 4.01 3.25 2d3jA8 GLY 101 HA3 -0.53 0.13 0.45 -0.51 4.01 3.55 2d3jA8 THR 102 H -0.31 0.23 0.16 -0.55 8.28 7.81 2d3jA8 THR 102 HA -0.45 0.18 0.98 -0.75 4.39 4.35 2d3jA8 THR 102 HB -0.20 0.06 -0.12 -0.04 4.32 4.02 2d3jA8 THR 102 HG23 -0.39 -0.01 -0.19 -0.04 1.22 0.58 2d3jA8 VAL 103 H -0.23 0.86 0.21 -0.55 8.24 8.53 2d3jA8 VAL 103 HA -0.76 0.19 0.69 -0.75 4.13 3.50 2d3jA8 VAL 103 HB -0.31 -0.11 0.09 -0.04 2.12 1.75 2d3jA8 VAL 103 HG13 -0.75 -0.02 -0.26 -0.04 0.97 -0.11 2d3jA8 VAL 103 HG23 -1.10 0.02 -0.21 -0.04 0.95 -0.37 2d3jA8 PRO 104 HA -0.37 0.09 0.44 -0.51 4.44 4.10 2d3jA8 PRO 104 HB2 -0.07 -0.03 0.02 -0.04 2.28 2.16 2d3jA8 PRO 104 HB3 -0.10 0.06 -0.03 -0.04 2.02 1.90 2d3jA8 PRO 104 HG2 -0.01 0.25 0.09 -0.04 2.03 2.32 2d3jA8 PRO 104 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2d3jA8 PRO 104 HD2 -0.22 0.10 0.15 -0.04 3.68 3.68 2d3jA8 PRO 104 HD3 -0.13 0.42 0.21 -0.04 3.65 4.10 2d3jA8 HIS 105 H -0.93 0.21 0.01 -0.55 8.41 7.15 2d3jA8 HIS 105 HA 0.09 0.12 0.01 -0.75 4.63 4.10 2d3jA8 HIS 105 HB2 0.06 0.07 -0.12 -0.04 3.26 3.23 2d3jA8 HIS 105 HB3 0.08 -0.14 -0.11 -0.04 3.20 2.99 2d3jA8 HIS 105 HD2 0.03 0.00 -0.03 -0.04 6.97 6.93 2d3jA8 HIS 105 HE1 0.03 -0.07 -0.98 -0.04 7.75 6.69 2d3jA8 LYS 106 H 0.03 0.03 -0.83 -0.55 8.42 7.10 2d3jA8 LYS 106 HA 0.11 0.05 0.51 -0.75 4.32 4.24 2d3jA8 LYS 106 HB2 0.05 0.02 0.02 -0.04 1.87 1.92 2d3jA8 LYS 106 HB3 0.07 0.05 -0.01 -0.04 1.79 1.86 2d3jA8 LYS 106 HG2 0.07 0.05 -0.02 -0.04 1.46 1.52 2d3jA8 LYS 106 HG3 0.12 -0.02 -0.11 -0.04 1.46 1.40 2d3jA8 LYS 106 HD2 0.03 -0.20 -0.04 -0.04 1.69 1.45 2d3jA8 LYS 106 HD3 0.04 0.07 -0.01 -0.04 1.68 1.74 2d3jA8 LYS 106 HE2 0.09 0.06 -0.01 -0.04 2.99 3.09 2d3jA8 LYS 106 HE3 0.25 0.00 -0.02 -0.04 2.99 3.18 2d3jA8 ALA 107 H 0.13 0.09 0.13 -0.55 8.40 8.21 2d3jA8 ALA 107 HA 0.10 0.17 0.33 -0.75 4.34 4.19 2d3jA8 ALA 107 HB3 0.18 -0.02 0.05 -0.04 1.41 1.58 2d3jA8 SER 108 H 0.10 0.61 0.46 -0.55 8.46 9.08 2d3jA8 SER 108 HA 0.05 0.09 0.90 -0.75 4.49 4.77 2d3jA8 SER 108 HB2 0.27 -0.01 0.15 -0.04 3.95 4.32 2d3jA8 SER 108 HB3 0.13 -0.01 0.04 -0.04 3.93 4.04 2d3jA8 VAL 109 H -0.00 0.19 0.16 -0.55 8.24 8.04 2d3jA8 VAL 109 HA -0.14 0.18 0.82 -0.75 4.13 4.24 2d3jA8 VAL 109 HB -0.04 0.02 0.16 -0.04 2.12 2.21 2d3jA8 VAL 109 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.73 2d3jA8 VAL 109 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.80 2d3jA8 VAL 110 H -0.23 0.68 0.30 -0.55 8.24 8.44 2d3jA8 VAL 110 HA -0.15 0.12 0.77 -0.75 4.13 4.12 2d3jA8 VAL 110 HB -0.52 -0.05 0.07 -0.04 2.12 1.57 2d3jA8 VAL 110 HG13 -0.29 -0.01 -0.16 -0.04 0.97 0.47 2d3jA8 VAL 110 HG23 -0.78 0.02 -0.15 -0.04 0.95 0.00 2d3jA8 GLN 111 H -0.11 0.23 0.10 -0.55 8.47 8.14 2d3jA8 GLN 111 HA -0.07 0.17 0.97 -0.75 4.36 4.67 2d3jA8 GLN 111 HB2 -0.08 -0.03 -0.02 -0.04 2.15 1.98 2d3jA8 GLN 111 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 2d3jA8 GLN 111 HG2 -0.17 0.02 -0.45 -0.04 2.40 1.76 2d3jA8 GLN 111 HG3 -0.11 0.08 -0.31 -0.04 2.39 2.01 2d3jA8 GLN 111 HE21 -0.05 -0.06 -0.17 -0.04 6.97 6.65 2d3jA8 GLN 111 HE22 -0.05 0.01 -0.11 -0.04 7.69 7.49 2d3jA8 VAL 112 H -0.15 0.77 0.30 -0.55 8.24 8.61 2d3jA8 VAL 112 HA -0.27 0.21 0.98 -0.75 4.13 4.29 2d3jA8 VAL 112 HB -0.16 -0.05 0.13 -0.04 2.12 1.99 2d3jA8 VAL 112 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.80 2d3jA8 VAL 112 HG23 -0.35 -0.00 -0.09 -0.04 0.95 0.46 2d3jA8 GLY 113 H -0.32 0.57 0.15 -0.55 8.43 8.27 2d3jA8 GLY 113 HA2 -0.52 0.07 0.71 -0.51 4.01 3.77 2d3jA8 GLY 113 HA3 -0.23 -0.01 0.22 -0.51 4.01 3.47 2d3jA8 PHE 114 H -0.64 0.67 0.19 -0.55 8.34 8.01 2d3jA8 PHE 114 HA -0.40 0.06 0.71 -0.75 4.62 4.24 2d3jA8 PHE 114 HB2 -0.28 0.19 0.11 -0.04 3.15 3.12 2d3jA8 PHE 114 HB3 -0.29 -0.09 -0.08 -0.04 3.06 2.56 2d3jA8 PHE 114 HD2 -0.49 0.13 -0.34 -0.04 7.28 6.54 2d3jA8 PHE 114 HE2 -0.27 -0.03 -0.25 -0.04 7.38 6.78 2d3jA8 PHE 114 HZ -0.17 -0.06 -0.12 -0.04 7.32 6.92 2d3jA8 PRO 115 HA -0.15 0.09 0.62 -0.51 4.44 4.49 2d3jA8 PRO 115 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2d3jA8 PRO 115 HB3 0.11 -0.01 0.07 -0.04 2.02 2.15 2d3jA8 PRO 115 HG2 -0.06 0.09 0.16 -0.04 2.03 2.18 2d3jA8 PRO 115 HG3 -0.03 -0.01 0.03 -0.04 2.03 1.97 2d3jA8 PRO 115 HD2 -0.14 0.20 -0.01 -0.04 3.68 3.68 2d3jA8 PRO 115 HD3 -0.13 -0.02 -0.17 -0.04 3.65 3.28 2d3jA8 CYS 116 H -0.03 0.23 0.26 -0.55 8.50 8.41 2d3jA8 CYS 116 HA -0.02 0.08 1.03 -0.75 4.58 4.91 2d3jA8 CYS 116 HB2 -0.02 0.13 0.03 -0.04 2.97 3.07 2d3jA8 CYS 116 HB3 0.00 -0.02 0.04 -0.04 2.97 2.94 2d3jA8 LEU 117 H -0.00 0.79 0.34 -0.55 8.37 8.95 2d3jA8 LEU 117 HA 0.00 0.13 0.55 -0.75 4.35 4.28 2d3jA8 LEU 117 HB2 0.00 -0.05 0.01 -0.04 1.64 1.56 2d3jA8 LEU 117 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 2d3jA8 LEU 117 HG -0.00 0.10 -0.18 -0.04 1.64 1.52 2d3jA8 LEU 117 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2d3jA8 LEU 117 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.62 2d3jA8 GLY 118 H 0.01 0.12 -0.19 -0.55 8.43 7.82 2d3jA8 GLY 118 HA2 0.01 0.02 0.17 -0.51 4.01 3.70 2d3jA8 GLY 118 HA3 0.01 0.08 0.19 -0.51 4.01 3.79 2d3jA8 LYS 119 H 0.01 0.06 -0.45 -0.55 8.42 7.48 2d3jA8 LYS 119 HA 0.01 0.21 0.63 -0.75 4.32 4.42 2d3jA8 LYS 119 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 2d3jA8 LYS 119 HB3 0.01 -0.04 0.08 -0.04 1.79 1.79 2d3jA8 LYS 119 HG2 0.01 0.15 -0.19 -0.04 1.46 1.39 2d3jA8 LYS 119 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 2d3jA8 LYS 119 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 2d3jA8 LYS 119 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 2d3jA8 LYS 119 HE2 0.01 0.03 -0.07 -0.04 2.99 2.91 2d3jA8 LYS 119 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2d3jA8 GLN 120 H 0.01 0.08 -0.07 -0.55 8.47 7.94 2d3jA8 GLN 120 HA 0.01 0.16 0.78 -0.75 4.36 4.55 2d3jA8 GLN 120 HB2 0.01 0.06 -0.01 -0.04 2.15 2.16 2d3jA8 GLN 120 HB3 0.01 -0.01 -0.17 -0.04 2.02 1.82 2d3jA8 GLN 120 HG2 0.01 -0.13 -0.23 -0.04 2.40 2.01 2d3jA8 GLN 120 HG3 0.01 0.14 -0.29 -0.04 2.39 2.21 2d3jA8 GLN 120 HE21 0.01 -0.00 0.05 -0.04 6.97 6.98 2d3jA8 GLN 120 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 2d3jA8 ASP 121 H 0.01 0.20 0.11 -0.55 8.40 8.18 2d3jA8 ASP 121 HA 0.01 0.19 0.63 -0.75 4.63 4.71 2d3jA8 ASP 121 HB2 0.01 -0.01 0.08 -0.04 2.71 2.74 2d3jA8 ASP 121 HB3 0.01 0.07 0.10 -0.04 2.70 2.83 2d3jA8 GLY 122 H 0.02 0.73 0.33 -0.55 8.43 8.97 2d3jA8 GLY 122 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 2d3jA8 GLY 122 HA3 0.02 0.07 0.66 -0.51 4.01 4.25 2d3jA8 VAL 123 H 0.04 0.20 0.10 -0.55 8.24 8.04 2d3jA8 VAL 123 HA 0.06 0.26 0.94 -0.75 4.13 4.64 2d3jA8 VAL 123 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 2d3jA8 VAL 123 HG13 0.15 0.04 -0.30 -0.04 0.97 0.82 2d3jA8 VAL 123 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 2d3jA8 ALA 124 H 0.06 0.78 0.27 -0.55 8.40 8.96 2d3jA8 ALA 124 HA 0.06 0.03 0.79 -0.75 4.34 4.47 2d3jA8 ALA 124 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.38 2d3jA8 ALA 125 H 0.02 0.03 0.23 -0.55 8.40 8.13 2d3jA8 ALA 125 HA -0.32 0.32 1.09 -0.75 4.34 4.68 2d3jA8 ALA 125 HB3 -0.28 0.01 0.03 -0.04 1.41 1.13 2d3jA8 PHE 126 H -0.44 0.68 0.38 -0.55 8.34 8.41 2d3jA8 PHE 126 HA -0.08 0.01 0.73 -0.75 4.62 4.53 2d3jA8 PHE 126 HB2 -0.08 0.11 -0.11 -0.04 3.15 3.03 2d3jA8 PHE 126 HB3 -0.14 -0.02 -0.18 -0.04 3.06 2.67 2d3jA8 PHE 126 HD2 -0.21 0.05 -0.31 -0.04 7.28 6.77 2d3jA8 PHE 126 HE2 -0.93 0.01 -0.23 -0.04 7.38 6.20 2d3jA8 PHE 126 HZ -1.75 -0.00 -0.18 -0.04 7.32 5.35 2d3jA8 GLU 127 H 0.19 0.70 0.36 -0.55 8.60 9.30 2d3jA8 GLU 127 HA 0.01 0.23 0.87 -0.75 4.29 4.64 2d3jA8 GLU 127 HB2 0.05 0.01 -0.08 -0.04 2.09 2.03 2d3jA8 GLU 127 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 2d3jA8 GLU 127 HG2 0.07 0.08 -0.03 -0.04 2.34 2.41 2d3jA8 GLU 127 HG3 0.11 -0.17 0.01 -0.04 2.34 2.24 2d3jA8 VAL 128 H 0.10 0.65 0.28 -0.55 8.24 8.72 2d3jA8 VAL 128 HA 0.20 0.26 0.57 -0.75 4.13 4.41 2d3jA8 VAL 128 HB 0.24 0.01 0.01 -0.04 2.12 2.33 2d3jA8 VAL 128 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.97 2d3jA8 VAL 128 HG23 0.46 0.01 -0.28 -0.04 0.95 1.10 2d3jA8 ASP 129 H 0.15 0.78 0.23 -0.55 8.40 9.01 2d3jA8 ASP 129 HA 0.06 0.08 0.46 -0.75 4.63 4.47 2d3jA8 ASP 129 HB2 0.05 0.07 -0.09 -0.04 2.71 2.71 2d3jA8 ASP 129 HB3 0.08 -0.08 0.04 -0.04 2.70 2.69 2d3jA8 VAL 130 H 0.04 0.27 0.19 -0.55 8.24 8.19 2d3jA8 VAL 130 HA 0.02 0.04 1.10 -0.75 4.13 4.53 2d3jA8 VAL 130 HB -0.08 -0.05 0.06 -0.04 2.12 2.01 2d3jA8 VAL 130 HG13 -0.25 0.05 -0.19 -0.04 0.97 0.54 2d3jA8 VAL 130 HG23 -0.36 0.00 -0.18 -0.04 0.95 0.37 2d3jA8 ILE 131 H 0.07 0.58 0.42 -0.55 8.25 8.77 2d3jA8 ILE 131 HA 0.06 0.11 1.06 -0.75 4.18 4.65 2d3jA8 ILE 131 HB 0.05 0.04 0.21 -0.04 1.89 2.15 2d3jA8 ILE 131 HG12 0.09 -0.03 -0.16 -0.04 1.49 1.35 2d3jA8 ILE 131 HG13 0.05 0.02 -0.04 -0.04 1.21 1.21 2d3jA8 ILE 131 HG23 0.05 -0.01 0.01 -0.04 0.93 0.94 2d3jA8 ILE 131 HD13 0.09 -0.02 0.02 -0.04 0.88 0.93 2d3jA8 VAL 132 H 0.07 0.55 0.42 -0.55 8.24 8.74 2d3jA8 VAL 132 HA 0.14 0.23 1.04 -0.75 4.13 4.79 2d3jA8 VAL 132 HB 0.06 -0.02 0.02 -0.04 2.12 2.15 2d3jA8 VAL 132 HG13 0.15 -0.00 -0.06 -0.04 0.97 1.02 2d3jA8 VAL 132 HG23 0.05 0.00 -0.29 -0.04 0.95 0.68 2d3jA8 MET 133 H 0.17 0.71 0.29 -0.55 8.47 9.08 2d3jA8 MET 133 HA 0.05 0.12 0.85 -0.75 4.52 4.79 2d3jA8 MET 133 HB2 -0.04 0.06 -0.13 -0.04 2.15 1.99 2d3jA8 MET 133 HB3 -0.04 -0.12 -0.55 -0.04 2.03 1.27 2d3jA8 MET 133 HG2 -0.02 0.20 -0.30 -0.04 2.63 2.47 2d3jA8 MET 133 HG3 0.04 -0.08 -0.66 -0.04 2.56 1.82 2d3jA8 MET 133 HE3 0.22 0.00 -0.41 -0.04 2.10 1.87 2d3jA8 ASN 134 H -0.03 0.43 0.19 -0.55 8.53 8.57 2d3jA8 ASN 134 HA -0.07 0.22 0.93 -0.75 4.76 5.09 2d3jA8 ASN 134 HB2 -0.10 0.03 0.22 -0.04 2.88 2.98 2d3jA8 ASN 134 HB3 -0.09 0.12 0.14 -0.04 2.79 2.92 2d3jA8 ASN 134 HD21 -0.06 0.09 0.05 -0.04 7.03 7.07 2d3jA8 ASN 134 HD22 -0.05 0.02 0.04 -0.04 7.74 7.70 2d3jA8 SER 135 H -0.03 0.23 0.15 -0.55 8.46 8.27 2d3jA8 SER 135 HA 0.01 0.13 0.34 -0.75 4.49 4.21 2d3jA8 SER 135 HB2 0.05 0.05 0.12 -0.04 3.95 4.14 2d3jA8 SER 135 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 2d3jA8 GLU 136 H -0.09 -0.06 -0.55 -0.55 8.60 7.36 2d3jA8 GLU 136 HA -0.09 0.20 0.72 -0.75 4.29 4.37 2d3jA8 GLU 136 HB2 -0.07 -0.13 -0.01 -0.04 2.09 1.84 2d3jA8 GLU 136 HB3 -0.06 0.07 0.08 -0.04 1.99 2.04 2d3jA8 GLU 136 HG2 -0.05 0.07 -0.01 -0.04 2.34 2.31 2d3jA8 GLU 136 HG3 -0.05 -0.09 -0.01 -0.04 2.34 2.14 2d3jA8 GLY 137 H -0.17 0.37 -0.14 -0.55 8.43 7.94 2d3jA8 GLY 137 HA2 -0.23 0.05 0.20 -0.51 4.01 3.52 2d3jA8 GLY 137 HA3 -0.16 0.19 0.65 -0.51 4.01 4.17 2d3jA8 ASN 138 H -0.07 -0.07 -0.12 -0.55 8.53 7.71 2d3jA8 ASN 138 HA -0.03 0.11 0.58 -0.75 4.76 4.66 2d3jA8 ASN 138 HB2 -0.04 -0.13 0.15 -0.04 2.88 2.82 2d3jA8 ASN 138 HB3 -0.02 0.15 0.02 -0.04 2.79 2.90 2d3jA8 ASN 138 HD21 -0.04 -0.07 0.00 -0.04 7.03 6.88 2d3jA8 ASN 138 HD22 -0.03 0.05 -0.02 -0.04 7.74 7.70 2d3jA8 THR 139 H -0.01 0.14 0.25 -0.55 8.28 8.11 2d3jA8 THR 139 HA 0.02 0.08 0.51 -0.75 4.39 4.25 2d3jA8 THR 139 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 2d3jA8 THR 139 HG23 0.03 -0.01 0.01 -0.04 1.22 1.22 2d3jA8 ILE 140 H 0.06 0.57 0.48 -0.55 8.25 8.82 2d3jA8 ILE 140 HA 0.03 0.14 0.84 -0.75 4.18 4.44 2d3jA8 ILE 140 HB 0.11 -0.01 -0.01 -0.04 1.89 1.93 2d3jA8 ILE 140 HG12 0.13 0.04 -0.13 -0.04 1.49 1.49 2d3jA8 ILE 140 HG13 0.31 -0.00 -0.16 -0.04 1.21 1.32 2d3jA8 ILE 140 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 2d3jA8 ILE 140 HD13 0.00 0.02 -0.21 -0.04 0.88 0.65 2d3jA8 LEU 141 H 0.07 0.33 0.33 -0.55 8.37 8.56 2d3jA8 LEU 141 HA 0.02 0.22 0.81 -0.75 4.35 4.64 2d3jA8 LEU 141 HB2 -0.02 0.06 -0.07 -0.04 1.64 1.57 2d3jA8 LEU 141 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 2d3jA8 LEU 141 HG -0.11 -0.07 -0.03 -0.04 1.64 1.39 2d3jA8 LEU 141 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.62 2d3jA8 LEU 141 HD23 -0.01 0.02 0.12 -0.04 0.89 0.97 2d3jA8 GLN 142 H 0.03 0.35 0.15 -0.55 8.47 8.46 2d3jA8 GLN 142 HA 0.05 0.06 0.80 -0.75 4.36 4.52 2d3jA8 GLN 142 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 2d3jA8 GLN 142 HB3 0.03 -0.00 -0.02 -0.04 2.02 1.98 2d3jA8 GLN 142 HG2 0.04 0.11 -0.06 -0.04 2.40 2.45 2d3jA8 GLN 142 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.32 2d3jA8 GLN 142 HE21 0.03 0.50 -0.02 -0.04 6.97 7.44 2d3jA8 GLN 142 HE22 0.01 -0.11 -0.03 -0.04 7.69 7.52 2d3jA8 THR 143 H 0.05 0.42 0.24 -0.55 8.28 8.45 2d3jA8 THR 143 HA 0.11 0.09 0.59 -0.75 4.39 4.42 2d3jA8 THR 143 HB 0.05 -0.30 0.22 -0.04 4.32 4.25 2d3jA8 THR 143 HG23 0.09 0.05 -0.02 -0.04 1.22 1.31 2d3jA8 PRO 144 HA 0.01 0.09 0.52 -0.51 4.44 4.54 2d3jA8 PRO 144 HB2 -0.08 0.07 -0.14 -0.04 2.28 2.10 2d3jA8 PRO 144 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2d3jA8 PRO 144 HG2 -0.19 -0.05 0.02 -0.04 2.03 1.77 2d3jA8 PRO 144 HG3 -0.10 0.05 0.06 -0.04 2.03 1.99 2d3jA8 PRO 144 HD2 0.27 0.02 0.23 -0.04 3.68 4.16 2d3jA8 PRO 144 HD3 0.17 0.21 0.27 -0.04 3.65 4.25 2d3jA8 GLN 145 H -0.01 0.15 0.13 -0.55 8.47 8.18 2d3jA8 GLN 145 HA -0.01 0.11 0.39 -0.75 4.36 4.10 2d3jA8 GLN 145 HB2 -0.00 -0.01 0.18 -0.04 2.15 2.28 2d3jA8 GLN 145 HB3 0.00 0.03 0.03 -0.04 2.02 2.05 2d3jA8 GLN 145 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 2d3jA8 GLN 145 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 2d3jA8 GLN 145 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 2d3jA8 GLN 145 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 2d3jA8 ASN 146 H -0.05 0.09 0.33 -0.55 8.53 8.35 2d3jA8 ASN 146 HA -0.04 0.01 0.15 -0.75 4.76 4.13 2d3jA8 ASN 146 HB2 -0.10 -0.01 0.07 -0.04 2.88 2.81 2d3jA8 ASN 146 HB3 -0.07 0.01 0.10 -0.04 2.79 2.80 2d3jA8 ASN 146 HD21 -0.04 0.35 0.24 -0.04 7.03 7.54 2d3jA8 ASN 146 HD22 -0.02 -0.09 0.02 -0.04 7.74 7.61 2d3jA8 ALA 147 H -0.12 0.11 0.23 -0.55 8.40 8.07 2d3jA8 ALA 147 HA -0.37 0.07 0.56 -0.75 4.34 3.85 2d3jA8 ALA 147 HB3 -0.23 0.05 0.15 -0.04 1.41 1.33 2d3jA8 ILE 148 H -0.06 0.36 0.37 -0.55 8.25 8.38 2d3jA8 ILE 148 HA -0.17 0.22 0.95 -0.75 4.18 4.43 2d3jA8 ILE 148 HB -0.05 0.06 0.05 -0.04 1.89 1.91 2d3jA8 ILE 148 HG12 -0.06 0.05 -0.22 -0.04 1.49 1.22 2d3jA8 ILE 148 HG13 -0.04 -0.01 -0.38 -0.04 1.21 0.75 2d3jA8 ILE 148 HG23 -0.54 -0.00 -0.06 -0.04 0.93 0.29 2d3jA8 ILE 148 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 2d3jA8 PHE 149 H -0.54 0.52 0.39 -0.55 8.34 8.16 2d3jA8 PHE 149 HA -0.24 0.25 0.90 -0.75 4.62 4.78 2d3jA8 PHE 149 HB2 -1.14 -0.10 -0.07 -0.04 3.15 1.80 2d3jA8 PHE 149 HB3 -0.34 0.24 0.20 -0.04 3.06 3.11 2d3jA8 PHE 149 HD2 -0.69 0.15 -0.10 -0.04 7.28 6.60 2d3jA8 PHE 149 HE2 0.18 -0.05 -0.18 -0.04 7.38 7.28 2d3jA8 PHE 149 HZ 0.33 -0.07 -0.15 -0.04 7.32 7.39 2d3jA8 PHE 150 H 0.10 0.85 0.35 -0.55 8.34 9.08 2d3jA8 PHE 150 HA -0.02 0.13 1.05 -0.75 4.62 5.03 2d3jA8 PHE 150 HB2 -0.01 0.03 -0.14 -0.04 3.15 2.98 2d3jA8 PHE 150 HB3 -0.01 -0.04 -0.08 -0.04 3.06 2.88 2d3jA8 PHE 150 HD2 -0.02 0.03 -0.16 -0.04 7.28 7.09 2d3jA8 PHE 150 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 2d3jA8 PHE 150 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 2d3jA8 LYS 151 H 0.04 0.54 0.19 -0.55 8.42 8.64 2d3jA8 LYS 151 HA 0.03 0.29 1.00 -0.75 4.32 4.87 2d3jA8 LYS 151 HB2 -0.10 -0.00 -0.12 -0.04 1.87 1.60 2d3jA8 LYS 151 HB3 -0.01 -0.11 -0.05 -0.04 1.79 1.58 2d3jA8 LYS 151 HG2 0.01 -0.09 -0.46 -0.04 1.46 0.88 2d3jA8 LYS 151 HG3 0.03 0.11 -0.24 -0.04 1.46 1.31 2d3jA8 LYS 151 HD2 0.08 0.01 -0.13 -0.04 1.69 1.60 2d3jA8 LYS 151 HD3 -0.00 -0.10 -0.16 -0.04 1.68 1.38 2d3jA8 LYS 151 HE2 0.01 -0.22 -0.03 -0.04 2.99 2.71 2d3jA8 LYS 151 HE3 0.05 0.05 -0.18 -0.04 2.99 2.87 2d3jA8 THR 152 H 0.05 0.87 0.37 -0.55 8.28 9.02 2d3jA8 THR 152 HA 0.05 0.13 0.94 -0.75 4.39 4.74 2d3jA8 THR 152 HB 0.04 -0.18 0.33 -0.04 4.32 4.47 2d3jA8 THR 152 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 2d3jA8 CYS 153 H 0.03 0.57 0.39 -0.55 8.50 8.95 2d3jA8 CYS 153 HA 0.02 0.12 0.87 -0.75 4.58 4.84 2d3jA8 CYS 153 HB2 0.02 -0.00 -0.03 -0.04 2.97 2.91 2d3jA8 CYS 153 HB3 0.01 -0.04 0.09 -0.04 2.97 2.99 2d3jA8 LEU 154 H 0.02 0.38 0.23 -0.55 8.37 8.45 2d3jA8 LEU 154 HA 0.01 0.00 0.62 -0.75 4.35 4.24 2d3jA8 LEU 154 HB2 0.01 -0.03 0.11 -0.04 1.64 1.70 2d3jA8 LEU 154 HB3 0.02 0.04 -0.14 -0.04 1.64 1.51 2d3jA8 LEU 154 HG 0.02 -0.04 -0.03 -0.04 1.64 1.54 2d3jA8 LEU 154 HD13 0.01 0.05 -0.21 -0.04 0.93 0.74 2d3jA8 LEU 154 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2d3jA8 GLN 155 H 0.01 0.00 0.01 -0.55 8.47 7.94 2d3jA8 GLN 155 HA 0.01 0.26 0.29 -0.75 4.36 4.17 2d3jA8 GLN 155 HB2 0.01 -0.03 0.05 -0.04 2.15 2.13 2d3jA8 GLN 155 HB3 0.01 -0.08 0.10 -0.04 2.02 2.01 2d3jA8 GLN 155 HG2 0.01 0.15 -0.17 -0.04 2.40 2.34 2d3jA8 GLN 155 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 2d3jA8 GLN 155 HE21 0.01 0.06 -0.25 -0.04 6.97 6.74 2d3jA8 GLN 155 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.53 2d3jA8 ALA 156 H 0.01 0.68 0.38 -0.55 8.40 8.92 2d3jA8 ALA 156 HA 0.01 0.03 0.68 -0.75 4.34 4.31 2d3jA8 ALA 156 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 2d3jA8 GLU 157 H 0.01 0.08 0.06 -0.55 8.60 8.20 2d3jA8 GLU 157 HA 0.00 0.22 0.61 -0.75 4.29 4.37 2d3jA8 GLU 157 HB2 0.00 0.03 -0.09 -0.04 2.09 1.99 2d3jA8 GLU 157 HB3 0.00 -0.00 0.07 -0.04 1.99 2.01 2d3jA8 GLU 157 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2d3jA8 GLU 157 HG3 0.00 0.00 0.05 -0.04 2.34 2.35