============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 9 0.900 -37.133 -27.816 -1.937 -99.200 -91.000 HIS 11 0.900 -42.859 -24.812 6.287 -99.200 -91.000 HIS 23 0.900 -60.089 -12.338 -0.710 -99.200 -91.000 HIS 27 0.900 -70.030 -9.941 -2.275 -99.200 -91.000 HIS 36 0.900 -59.500 5.727 -16.823 -99.200 -91.000 PHE 39 1.000 -64.841 1.613 -18.020 -99.200 -91.000 TYR 42 0.840 -63.361 -4.900 -11.963 -99.200 -91.000 HIS 47 0.900 -55.219 -10.898 -25.623 -99.200 -91.000 TYR 59 0.840 -40.551 -21.163 -17.031 -99.200 -91.000 HIS 60 0.900 -44.897 -28.160 -15.933 -99.200 -91.000 TRP 67 1.040 -58.256 -33.912 -23.045 -99.200 -91.000 TRP6 67 1.020 -58.472 -31.555 -23.153 -99.200 -91.000 PHE 72 1.000 -53.019 -27.456 -33.297 -99.200 -91.000 TRP 80 1.040 -58.652 -26.975 -44.812 -99.200 -91.000 TRP6 80 1.020 -58.147 -29.280 -44.623 -99.200 -91.000 TRP 84 1.040 -62.635 -21.065 -35.937 -99.200 -91.000 TRP6 84 1.020 -62.916 -21.206 -33.588 -99.200 -91.000 TYR 102 0.840 -56.083 -15.809 -20.366 -99.200 -91.000 TYR 107 0.840 -52.442 -23.691 -24.966 -99.200 -91.000 TYR 108 0.840 -54.137 -27.868 -26.766 -99.200 -91.000 TRP 111 1.040 -56.200 -23.730 -27.627 -99.200 -91.000 TRP6 111 1.020 -55.480 -23.653 -29.880 -99.200 -91.000 PHE 124 1.000 -71.720 -22.684 -38.994 -99.200 -91.000 HIS 131 0.900 -77.017 -27.142 -22.777 -99.200 -91.000 TYR 150 0.840 -61.001 -39.090 -26.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxbH1 SER 2 HA 0.00 0.08 0.19 -0.75 4.49 4.01 2dxbH1 SER 2 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 2dxbH1 SER 2 HB3 -0.00 0.12 0.10 -0.04 3.93 4.11 2dxbH1 SER 3 H 0.01 0.19 0.13 -0.55 8.46 8.24 2dxbH1 SER 3 HA 0.02 0.10 0.41 -0.75 4.49 4.27 2dxbH1 SER 3 HB2 0.01 0.05 0.15 -0.04 3.95 4.11 2dxbH1 SER 3 HB3 0.01 -0.03 0.12 -0.04 3.93 4.00 2dxbH1 SER 4 H 0.01 0.07 -0.19 -0.55 8.46 7.81 2dxbH1 SER 4 HA 0.01 0.12 0.47 -0.75 4.49 4.34 2dxbH1 SER 4 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 2dxbH1 SER 4 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2dxbH1 ILE 5 H -0.00 0.10 -0.26 -0.55 8.25 7.54 2dxbH1 ILE 5 HA -0.01 0.05 0.47 -0.75 4.18 3.93 2dxbH1 ILE 5 HB -0.01 0.29 0.18 -0.04 1.89 2.30 2dxbH1 ILE 5 HG12 -0.01 -0.15 0.06 -0.04 1.49 1.35 2dxbH1 ILE 5 HG13 -0.01 0.08 0.05 -0.04 1.21 1.29 2dxbH1 ILE 5 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2dxbH1 ILE 5 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 2dxbH1 ARG 6 H 0.00 0.93 0.06 -0.55 8.46 8.90 2dxbH1 ARG 6 HA -0.07 0.00 0.39 -0.75 4.34 3.91 2dxbH1 ARG 6 HB2 0.06 0.06 0.10 -0.04 1.90 2.08 2dxbH1 ARG 6 HB3 0.11 -0.04 0.03 -0.04 1.80 1.87 2dxbH1 ARG 6 HG2 0.01 0.23 -0.01 -0.04 1.67 1.87 2dxbH1 ARG 6 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.59 2dxbH1 ARG 6 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 2dxbH1 ARG 6 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 2dxbH1 GLU 7 H 0.04 0.40 -0.39 -0.55 8.60 8.10 2dxbH1 GLU 7 HA 0.11 0.02 0.43 -0.75 4.29 4.10 2dxbH1 GLU 7 HB2 0.03 0.11 0.19 -0.04 2.09 2.38 2dxbH1 GLU 7 HB3 0.04 -0.04 0.00 -0.04 1.99 1.95 2dxbH1 GLU 7 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 2dxbH1 GLU 7 HG3 0.05 0.12 0.11 -0.04 2.34 2.58 2dxbH1 GLU 8 H 0.01 0.45 -0.15 -0.55 8.60 8.36 2dxbH1 GLU 8 HA 0.03 0.02 0.49 -0.75 4.29 4.08 2dxbH1 GLU 8 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 2dxbH1 GLU 8 HB3 -0.02 0.13 0.21 -0.04 1.99 2.27 2dxbH1 GLU 8 HG2 -0.03 -0.00 -0.12 -0.04 2.34 2.15 2dxbH1 GLU 8 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2dxbH1 VAL 9 H -0.05 0.58 -0.12 -0.55 8.24 8.11 2dxbH1 VAL 9 HA -0.05 0.01 0.41 -0.75 4.13 3.75 2dxbH1 VAL 9 HB -0.24 0.14 0.23 -0.04 2.12 2.20 2dxbH1 VAL 9 HG13 -0.26 -0.01 -0.14 -0.04 0.97 0.52 2dxbH1 VAL 9 HG23 -0.09 0.03 -0.00 -0.04 0.95 0.84 2dxbH1 HIS 10 H -0.08 0.66 -0.02 -0.55 8.41 8.43 2dxbH1 HIS 10 HA 0.03 0.01 0.47 -0.75 4.63 4.38 2dxbH1 HIS 10 HB2 0.01 0.09 0.15 -0.04 3.26 3.47 2dxbH1 HIS 10 HB3 0.01 -0.03 0.05 -0.04 3.20 3.19 2dxbH1 HIS 10 HD2 0.01 0.00 -0.08 -0.04 6.97 6.86 2dxbH1 HIS 10 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2dxbH1 ARG 11 H 0.09 0.46 -0.31 -0.55 8.46 8.15 2dxbH1 ARG 11 HA 0.06 0.02 0.47 -0.75 4.34 4.12 2dxbH1 ARG 11 HB2 0.05 0.14 0.18 -0.04 1.90 2.23 2dxbH1 ARG 11 HB3 0.06 0.10 0.19 -0.04 1.80 2.10 2dxbH1 ARG 11 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.59 2dxbH1 ARG 11 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 2dxbH1 ARG 11 HD2 0.03 -0.01 0.00 -0.04 3.22 3.21 2dxbH1 ARG 11 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.18 2dxbH1 HIS 12 H 0.13 0.60 -0.15 -0.55 8.41 8.44 2dxbH1 HIS 12 HA 0.00 -0.02 0.42 -0.75 4.63 4.28 2dxbH1 HIS 12 HB2 -0.01 0.04 0.16 -0.04 3.26 3.41 2dxbH1 HIS 12 HB3 -0.03 0.20 0.27 -0.04 3.20 3.60 2dxbH1 HIS 12 HD2 -0.02 0.01 -0.09 -0.04 6.97 6.83 2dxbH1 HIS 12 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 2dxbH1 LEU 13 H 0.09 0.62 0.02 -0.55 8.37 8.55 2dxbH1 LEU 13 HA -0.06 -0.01 0.37 -0.75 4.35 3.90 2dxbH1 LEU 13 HB2 0.08 0.09 0.13 -0.04 1.64 1.90 2dxbH1 LEU 13 HB3 0.04 -0.03 0.04 -0.04 1.64 1.64 2dxbH1 LEU 13 HG 0.05 0.17 0.08 -0.04 1.64 1.89 2dxbH1 LEU 13 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.90 2dxbH1 LEU 13 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 2dxbH1 GLY 14 H 0.02 0.36 -0.48 -0.55 8.43 7.78 2dxbH1 GLY 14 HA2 -0.01 0.04 0.54 -0.51 4.01 4.07 2dxbH1 GLY 14 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2dxbH1 THR 15 H -0.05 0.55 0.03 -0.55 8.28 8.27 2dxbH1 THR 15 HA -0.03 0.02 0.48 -0.75 4.39 4.11 2dxbH1 THR 15 HB -0.07 0.07 0.18 -0.04 4.32 4.45 2dxbH1 THR 15 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 2dxbH1 VAL 16 H -0.19 0.54 -0.13 -0.55 8.24 7.91 2dxbH1 VAL 16 HA -0.10 0.03 0.39 -0.75 4.13 3.70 2dxbH1 VAL 16 HB -0.11 -0.03 0.03 -0.04 2.12 1.97 2dxbH1 VAL 16 HG13 -0.43 0.04 0.01 -0.04 0.97 0.55 2dxbH1 VAL 16 HG23 -0.13 0.03 -0.04 -0.04 0.95 0.78 2dxbH1 ALA 17 H -0.05 0.33 -0.49 -0.55 8.40 7.63 2dxbH1 ALA 17 HA -0.03 0.02 0.42 -0.75 4.34 4.00 2dxbH1 ALA 17 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 2dxbH1 LEU 18 H -0.03 0.36 -0.27 -0.55 8.37 7.88 2dxbH1 LEU 18 HA -0.02 0.03 0.40 -0.75 4.35 4.01 2dxbH1 LEU 18 HB2 -0.02 0.18 0.12 -0.04 1.64 1.88 2dxbH1 LEU 18 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.57 2dxbH1 LEU 18 HG -0.02 0.05 0.12 -0.04 1.64 1.76 2dxbH1 LEU 18 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2dxbH1 LEU 18 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 2dxbH1 MET 19 H -0.03 0.28 -0.50 -0.55 8.47 7.66 2dxbH1 MET 19 HA -0.02 0.13 0.67 -0.75 4.52 4.55 2dxbH1 MET 19 HB2 -0.03 0.08 0.05 -0.04 2.15 2.21 2dxbH1 MET 19 HB3 -0.02 -0.07 0.12 -0.04 2.03 2.02 2dxbH1 MET 19 HG2 -0.02 -0.01 -0.10 -0.04 2.63 2.46 2dxbH1 MET 19 HG3 -0.03 0.06 -0.03 -0.04 2.56 2.52 2dxbH1 MET 19 HE3 -0.01 -0.01 -0.05 -0.04 2.10 2.00 2dxbH1 GLN 20 H -0.02 0.38 -0.38 -0.55 8.47 7.91 2dxbH1 GLN 20 HA -0.01 -0.02 0.43 -0.75 4.36 4.01 2dxbH1 GLN 20 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.20 2dxbH1 GLN 20 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 2dxbH1 GLN 20 HG2 0.00 -0.09 -0.00 -0.04 2.40 2.27 2dxbH1 GLN 20 HG3 0.00 0.16 -0.26 -0.04 2.39 2.25 2dxbH1 GLN 20 HE21 0.00 -0.14 0.02 -0.04 6.97 6.81 2dxbH1 GLN 20 HE22 0.01 0.45 0.01 -0.04 7.69 8.11 2dxbH1 PRO 21 HA 0.00 0.04 0.45 -0.51 4.44 4.42 2dxbH1 PRO 21 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 2dxbH1 PRO 21 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2dxbH1 PRO 21 HG2 0.00 -0.05 0.10 -0.04 2.03 2.05 2dxbH1 PRO 21 HG3 -0.00 0.09 0.14 -0.04 2.03 2.22 2dxbH1 PRO 21 HD2 0.00 0.01 0.22 -0.04 3.68 3.86 2dxbH1 PRO 21 HD3 -0.00 0.18 0.29 -0.04 3.65 4.08 2dxbH1 ALA 22 H 0.02 0.26 0.24 -0.55 8.40 8.37 2dxbH1 ALA 22 HA 0.02 0.08 0.49 -0.75 4.34 4.18 2dxbH1 ALA 22 HB3 0.05 0.05 -0.14 -0.04 1.41 1.32 2dxbH1 LEU 23 H 0.04 0.24 0.06 -0.55 8.37 8.15 2dxbH1 LEU 23 HA 0.05 0.13 0.76 -0.75 4.35 4.53 2dxbH1 LEU 23 HB2 0.02 -0.00 0.21 -0.04 1.64 1.82 2dxbH1 LEU 23 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 2dxbH1 LEU 23 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 2dxbH1 LEU 23 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2dxbH1 LEU 23 HD23 0.02 0.03 -0.04 -0.04 0.89 0.87 2dxbH1 HIS 24 H 0.14 0.25 -0.04 -0.55 8.41 8.20 2dxbH1 HIS 24 HA 0.01 0.11 0.66 -0.75 4.63 4.65 2dxbH1 HIS 24 HB2 0.01 0.05 -0.03 -0.04 3.26 3.24 2dxbH1 HIS 24 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 2dxbH1 HIS 24 HD2 0.02 -0.06 -0.12 -0.04 6.97 6.76 2dxbH1 HIS 24 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 2dxbH1 GLN 25 H -0.17 0.25 0.09 -0.55 8.47 8.09 2dxbH1 GLN 25 HA -0.03 0.14 0.86 -0.75 4.36 4.58 2dxbH1 GLN 25 HB2 -0.02 -0.01 -0.06 -0.04 2.15 2.02 2dxbH1 GLN 25 HB3 -0.06 -0.01 0.15 -0.04 2.02 2.06 2dxbH1 GLN 25 HG2 -0.03 0.17 -0.26 -0.04 2.40 2.24 2dxbH1 GLN 25 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.31 2dxbH1 GLN 25 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2dxbH1 GLN 25 HE22 0.00 0.05 -0.08 -0.04 7.69 7.62 2dxbH1 GLN 26 H -0.02 0.16 0.07 -0.55 8.47 8.13 2dxbH1 GLN 26 HA -0.19 0.06 0.43 -0.75 4.36 3.91 2dxbH1 GLN 26 HB2 0.05 -0.02 0.01 -0.04 2.15 2.15 2dxbH1 GLN 26 HB3 -0.23 0.03 -0.01 -0.04 2.02 1.77 2dxbH1 GLN 26 HG2 0.08 0.01 -0.05 -0.04 2.40 2.40 2dxbH1 GLN 26 HG3 0.13 0.03 0.03 -0.04 2.39 2.54 2dxbH1 GLN 26 HE21 0.13 -0.00 -0.01 -0.04 6.97 7.04 2dxbH1 GLN 26 HE22 0.21 0.01 -0.03 -0.04 7.69 7.84 2dxbH1 THR 27 H -0.24 0.17 0.18 -0.55 8.28 7.84 2dxbH1 THR 27 HA -0.10 0.16 0.89 -0.75 4.39 4.58 2dxbH1 THR 27 HB -0.06 -0.03 0.02 -0.04 4.32 4.21 2dxbH1 THR 27 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 2dxbH1 HIS 28 H 0.00 0.21 -0.05 -0.55 8.41 8.03 2dxbH1 HIS 28 HA -0.01 0.19 0.87 -0.75 4.63 4.93 2dxbH1 HIS 28 HB2 0.00 0.00 0.10 -0.04 3.26 3.32 2dxbH1 HIS 28 HB3 -0.00 0.02 0.07 -0.04 3.20 3.25 2dxbH1 HIS 28 HD2 0.01 0.05 -0.18 -0.04 6.97 6.81 2dxbH1 HIS 28 HE1 0.02 0.00 -0.07 -0.04 7.75 7.66 2dxbH1 ALA 29 H -0.02 0.15 -0.12 -0.55 8.40 7.86 2dxbH1 ALA 29 HA -0.04 0.04 0.30 -0.75 4.34 3.89 2dxbH1 ALA 29 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 2dxbH1 PRO 30 HA 0.02 0.06 0.38 -0.51 4.44 4.38 2dxbH1 PRO 30 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2dxbH1 PRO 30 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2dxbH1 PRO 30 HG2 -0.04 0.06 -0.10 -0.04 2.03 1.91 2dxbH1 PRO 30 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.98 2dxbH1 PRO 30 HD2 -0.08 0.07 0.08 -0.04 3.68 3.71 2dxbH1 PRO 30 HD3 -0.03 -0.03 -0.08 -0.04 3.65 3.47 2dxbH1 ALA 31 H 0.01 0.06 0.14 -0.55 8.40 8.06 2dxbH1 ALA 31 HA 0.01 0.21 0.49 -0.75 4.34 4.29 2dxbH1 ALA 31 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2dxbH1 PRO 32 HA 0.03 0.12 0.41 -0.51 4.44 4.49 2dxbH1 PRO 32 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 2dxbH1 PRO 32 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2dxbH1 PRO 32 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 2dxbH1 PRO 32 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2dxbH1 PRO 32 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2dxbH1 PRO 32 HD3 0.01 0.20 0.24 -0.04 3.65 4.06 2dxbH1 THR 33 H 0.01 0.08 -0.31 -0.55 8.28 7.52 2dxbH1 THR 33 HA 0.02 0.13 0.40 -0.75 4.39 4.18 2dxbH1 THR 33 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2dxbH1 THR 33 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 2dxbH1 GLU 34 H 0.02 0.59 -0.54 -0.55 8.60 8.13 2dxbH1 GLU 34 HA 0.03 0.13 0.69 -0.75 4.29 4.38 2dxbH1 GLU 34 HB2 0.02 0.19 -0.02 -0.04 2.09 2.24 2dxbH1 GLU 34 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 2dxbH1 GLU 34 HG2 0.02 -0.10 -0.09 -0.04 2.34 2.13 2dxbH1 GLU 34 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 2dxbH1 ILE 35 H 0.05 0.44 -0.26 -0.55 8.25 7.93 2dxbH1 ILE 35 HA 0.10 0.07 0.85 -0.75 4.18 4.44 2dxbH1 ILE 35 HB 0.10 0.10 0.17 -0.04 1.89 2.22 2dxbH1 ILE 35 HG12 0.04 0.05 -0.17 -0.04 1.49 1.36 2dxbH1 ILE 35 HG13 0.04 0.00 -0.09 -0.04 1.21 1.12 2dxbH1 ILE 35 HG23 0.23 0.01 -0.16 -0.04 0.93 0.96 2dxbH1 ILE 35 HD13 0.05 0.02 -0.17 -0.04 0.88 0.73 2dxbH1 THR 36 H 0.09 0.11 0.13 -0.55 8.28 8.06 2dxbH1 THR 36 HA 0.07 0.22 0.56 -0.75 4.39 4.49 2dxbH1 THR 36 HB 0.07 -0.08 0.18 -0.04 4.32 4.44 2dxbH1 THR 36 HG23 0.04 0.07 -0.00 -0.04 1.22 1.29 2dxbH1 HIS 37 H 0.15 0.20 0.17 -0.55 8.41 8.38 2dxbH1 HIS 37 HA 0.06 0.16 0.44 -0.75 4.63 4.53 2dxbH1 HIS 37 HB2 -0.01 0.07 0.13 -0.04 3.26 3.41 2dxbH1 HIS 37 HB3 0.02 -0.03 0.13 -0.04 3.20 3.28 2dxbH1 HIS 37 HD2 0.02 0.00 -0.10 -0.04 6.97 6.85 2dxbH1 HIS 37 HE1 0.07 0.04 -0.02 -0.04 7.75 7.80 2dxbH1 THR 38 H 0.06 0.08 -0.09 -0.55 8.28 7.78 2dxbH1 THR 38 HA -0.11 0.12 0.38 -0.75 4.39 4.03 2dxbH1 THR 38 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 2dxbH1 THR 38 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 2dxbH1 LEU 39 H 0.04 0.00 -0.32 -0.55 8.37 7.55 2dxbH1 LEU 39 HA -0.07 0.10 0.43 -0.75 4.35 4.06 2dxbH1 LEU 39 HB2 0.10 -0.19 0.16 -0.04 1.64 1.67 2dxbH1 LEU 39 HB3 0.22 0.09 -0.04 -0.04 1.64 1.87 2dxbH1 LEU 39 HG 0.20 0.05 0.04 -0.04 1.64 1.89 2dxbH1 LEU 39 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 2dxbH1 LEU 39 HD23 0.07 0.03 0.10 -0.04 0.89 1.05 2dxbH1 PHE 40 H 0.18 0.46 -0.24 -0.55 8.34 8.19 2dxbH1 PHE 40 HA 0.10 0.04 0.37 -0.75 4.62 4.38 2dxbH1 PHE 40 HB2 0.04 0.07 0.04 -0.04 3.15 3.26 2dxbH1 PHE 40 HB3 -0.04 0.06 0.15 -0.04 3.06 3.19 2dxbH1 PHE 40 HD2 0.02 0.01 -0.13 -0.04 7.28 7.15 2dxbH1 PHE 40 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 2dxbH1 PHE 40 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2dxbH1 ARG 41 H -0.05 0.55 -0.12 -0.55 8.46 8.28 2dxbH1 ARG 41 HA -0.03 0.04 0.38 -0.75 4.34 3.97 2dxbH1 ARG 41 HB2 -0.21 -0.03 0.08 -0.04 1.90 1.69 2dxbH1 ARG 41 HB3 -0.15 0.08 0.12 -0.04 1.80 1.80 2dxbH1 ARG 41 HG2 -0.05 0.04 -0.23 -0.04 1.67 1.38 2dxbH1 ARG 41 HG3 -0.02 -0.02 0.00 -0.04 1.67 1.60 2dxbH1 ARG 41 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2dxbH1 ARG 41 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2dxbH1 ALA 42 H -0.10 0.36 -0.24 -0.55 8.40 7.87 2dxbH1 ALA 42 HA -0.12 0.04 0.41 -0.75 4.34 3.92 2dxbH1 ALA 42 HB3 -0.22 0.00 0.10 -0.04 1.41 1.25 2dxbH1 TYR 43 H -0.08 0.49 -0.17 -0.55 8.29 7.98 2dxbH1 TYR 43 HA -0.09 0.05 0.56 -0.75 4.56 4.33 2dxbH1 TYR 43 HB2 -0.18 0.09 0.15 -0.04 3.06 3.08 2dxbH1 TYR 43 HB3 -0.14 -0.05 0.01 -0.04 2.98 2.76 2dxbH1 TYR 43 HD2 -0.05 0.04 -0.02 -0.04 7.15 7.08 2dxbH1 TYR 43 HE2 -0.03 -0.04 -0.01 -0.04 6.85 6.73 2dxbH1 THR 44 H -0.18 0.44 -0.15 -0.55 8.28 7.84 2dxbH1 THR 44 HA -0.13 0.13 0.74 -0.75 4.39 4.38 2dxbH1 THR 44 HB -0.19 -0.08 0.16 -0.04 4.32 4.18 2dxbH1 THR 44 HG23 -0.66 -0.01 0.00 -0.04 1.22 0.51 2dxbH1 ARG 45 H -0.08 0.16 -0.62 -0.55 8.46 7.37 2dxbH1 ARG 45 HA -0.05 -0.03 0.41 -0.75 4.34 3.92 2dxbH1 ARG 45 HB2 -0.04 -0.07 0.05 -0.04 1.90 1.79 2dxbH1 ARG 45 HB3 -0.07 0.10 0.11 -0.04 1.80 1.91 2dxbH1 ARG 45 HG2 -0.07 0.24 -0.05 -0.04 1.67 1.74 2dxbH1 ARG 45 HG3 -0.07 -0.13 -0.61 -0.04 1.67 0.83 2dxbH1 ARG 45 HD2 -0.07 -0.02 0.03 -0.04 3.22 3.12 2dxbH1 ARG 45 HD3 -0.06 -0.09 -0.05 -0.04 3.22 2.98 2dxbH1 VAL 46 H -0.03 0.11 0.14 -0.55 8.24 7.91 2dxbH1 VAL 46 HA -0.15 0.22 0.77 -0.75 4.13 4.22 2dxbH1 VAL 46 HB -0.37 -0.06 0.05 -0.04 2.12 1.70 2dxbH1 VAL 46 HG13 -0.09 0.02 0.00 -0.04 0.97 0.86 2dxbH1 VAL 46 HG23 0.13 -0.03 0.13 -0.04 0.95 1.14 2dxbH1 PRO 47 HA -0.15 0.07 0.31 -0.51 4.44 4.16 2dxbH1 PRO 47 HB2 -0.71 0.21 0.02 -0.04 2.28 1.76 2dxbH1 PRO 47 HB3 -0.31 -0.01 -0.05 -0.04 2.02 1.61 2dxbH1 PRO 47 HG2 -0.15 0.01 0.01 -0.04 2.03 1.86 2dxbH1 PRO 47 HG3 -0.11 -0.01 0.03 -0.04 2.03 1.90 2dxbH1 PRO 47 HD2 -0.26 0.02 0.32 -0.04 3.68 3.72 2dxbH1 PRO 47 HD3 -0.14 0.40 0.28 -0.04 3.65 4.15 2dxbH1 HIS 48 H -0.32 0.08 -0.29 -0.55 8.41 7.34 2dxbH1 HIS 48 HA -0.29 0.12 0.42 -0.75 4.63 4.12 2dxbH1 HIS 48 HB2 -0.02 -0.07 0.10 -0.04 3.26 3.22 2dxbH1 HIS 48 HB3 -0.23 0.19 0.06 -0.04 3.20 3.18 2dxbH1 HIS 48 HD2 -0.07 -0.04 -0.10 -0.04 6.97 6.72 2dxbH1 HIS 48 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 2dxbH1 ASP 49 H 0.15 0.50 -0.34 -0.55 8.40 8.16 2dxbH1 ASP 49 HA -0.09 -0.02 0.61 -0.75 4.63 4.37 2dxbH1 ASP 49 HB2 0.06 -0.08 0.09 -0.04 2.71 2.74 2dxbH1 ASP 49 HB3 0.04 0.14 0.23 -0.04 2.70 3.07 2dxbH1 VAL 50 H 0.01 0.25 0.17 -0.55 8.24 8.12 2dxbH1 VAL 50 HA 0.02 0.26 0.87 -0.75 4.13 4.53 2dxbH1 VAL 50 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 2dxbH1 VAL 50 HG13 0.14 0.02 -0.19 -0.04 0.97 0.90 2dxbH1 VAL 50 HG23 0.06 0.00 -0.07 -0.04 0.95 0.90 2dxbH1 GLY 51 H -0.01 0.03 0.02 -0.55 8.43 7.92 2dxbH1 GLY 51 HA2 0.00 0.01 0.41 -0.51 4.01 3.91 2dxbH1 GLY 51 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2dxbH1 GLY 52 H 0.01 0.13 0.19 -0.55 8.43 8.21 2dxbH1 GLY 52 HA2 0.00 -0.04 0.33 -0.51 4.01 3.80 2dxbH1 GLY 52 HA3 0.00 0.14 0.68 -0.51 4.01 4.32 2dxbH1 GLU 53 H 0.01 0.47 -0.17 -0.55 8.60 8.37 2dxbH1 GLU 53 HA 0.00 -0.01 0.49 -0.75 4.29 4.02 2dxbH1 GLU 53 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 2dxbH1 GLU 53 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 2dxbH1 GLU 53 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 2dxbH1 GLU 53 HG3 0.01 0.10 -0.08 -0.04 2.34 2.33 2dxbH1 ALA 54 H 0.00 0.06 0.18 -0.55 8.40 8.10 2dxbH1 ALA 54 HA 0.01 0.05 0.47 -0.75 4.34 4.12 2dxbH1 ALA 54 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 2dxbH1 ASP 55 H 0.01 0.28 0.26 -0.55 8.40 8.40 2dxbH1 ASP 55 HA 0.01 0.10 0.55 -0.75 4.63 4.53 2dxbH1 ASP 55 HB2 0.02 0.09 -0.26 -0.04 2.71 2.52 2dxbH1 ASP 55 HB3 0.01 0.01 -0.05 -0.04 2.70 2.64 2dxbH1 VAL 56 H -0.01 0.11 0.11 -0.55 8.24 7.91 2dxbH1 VAL 56 HA -0.01 0.16 0.73 -0.75 4.13 4.26 2dxbH1 VAL 56 HB -0.02 0.07 0.14 -0.04 2.12 2.27 2dxbH1 VAL 56 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 2dxbH1 VAL 56 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.72 2dxbH1 PRO 57 HA -0.10 0.09 0.62 -0.51 4.44 4.54 2dxbH1 PRO 57 HB2 -0.06 -0.01 0.03 -0.04 2.28 2.20 2dxbH1 PRO 57 HB3 -0.06 0.02 0.08 -0.04 2.02 2.01 2dxbH1 PRO 57 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 2dxbH1 PRO 57 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 2dxbH1 PRO 57 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 2dxbH1 PRO 57 HD3 -0.02 0.12 0.24 -0.04 3.65 3.95 2dxbH1 ILE 58 H -0.33 0.25 0.21 -0.55 8.25 7.83 2dxbH1 ILE 58 HA -0.13 0.19 0.77 -0.75 4.18 4.25 2dxbH1 ILE 58 HB -0.12 0.01 0.02 -0.04 1.89 1.76 2dxbH1 ILE 58 HG12 -0.42 -0.01 -0.62 -0.04 1.49 0.40 2dxbH1 ILE 58 HG13 -0.16 0.02 -0.13 -0.04 1.21 0.90 2dxbH1 ILE 58 HG23 -0.09 0.06 -0.27 -0.04 0.93 0.59 2dxbH1 ILE 58 HD13 -0.53 -0.01 0.05 -0.04 0.88 0.35 2dxbH1 GLU 59 H -0.12 0.16 0.07 -0.55 8.60 8.17 2dxbH1 GLU 59 HA -0.15 0.04 0.60 -0.75 4.29 4.03 2dxbH1 GLU 59 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.06 2dxbH1 GLU 59 HB3 -0.05 -0.01 0.17 -0.04 1.99 2.06 2dxbH1 GLU 59 HG2 0.01 0.07 -0.19 -0.04 2.34 2.18 2dxbH1 GLU 59 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 2dxbH1 TYR 60 H -0.16 0.13 0.23 -0.55 8.29 7.93 2dxbH1 TYR 60 HA -0.16 0.04 0.40 -0.75 4.56 4.08 2dxbH1 TYR 60 HB2 -0.06 -0.05 0.12 -0.04 3.06 3.04 2dxbH1 TYR 60 HB3 -0.11 0.03 0.01 -0.04 2.98 2.87 2dxbH1 TYR 60 HD2 -0.10 -0.02 0.06 -0.04 7.15 7.04 2dxbH1 TYR 60 HE2 -0.05 -0.01 0.02 -0.04 6.85 6.78 2dxbH1 HIS 61 H -0.34 0.18 0.22 -0.55 8.41 7.93 2dxbH1 HIS 61 HA 0.03 0.14 0.91 -0.75 4.63 4.95 2dxbH1 HIS 61 HB2 0.00 0.03 0.14 -0.04 3.26 3.39 2dxbH1 HIS 61 HB3 0.01 0.06 -0.07 -0.04 3.20 3.16 2dxbH1 HIS 61 HD2 0.00 0.07 -0.00 -0.04 6.97 7.00 2dxbH1 HIS 61 HE1 -0.01 -0.06 -0.07 -0.04 7.75 7.57 2dxbH1 GLU 62 H 0.11 0.10 0.16 -0.55 8.60 8.44 2dxbH1 GLU 62 HA 0.02 0.14 0.67 -0.75 4.29 4.37 2dxbH1 GLU 62 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 2dxbH1 GLU 62 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.01 2dxbH1 GLU 62 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2dxbH1 GLU 62 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.31 2dxbH1 LYS 63 H 0.00 0.24 0.13 -0.55 8.42 8.24 2dxbH1 LYS 63 HA 0.00 0.12 0.68 -0.75 4.32 4.37 2dxbH1 LYS 63 HB2 0.10 0.09 -0.20 -0.04 1.87 1.82 2dxbH1 LYS 63 HB3 0.00 -0.05 -0.00 -0.04 1.79 1.70 2dxbH1 LYS 63 HG2 -0.02 0.23 -0.08 -0.04 1.46 1.55 2dxbH1 LYS 63 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 2dxbH1 LYS 63 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2dxbH1 LYS 63 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 2dxbH1 LYS 63 HE2 0.02 -0.09 0.00 -0.04 2.99 2.88 2dxbH1 LYS 63 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2dxbH1 GLU 64 H -0.03 0.13 0.10 -0.55 8.60 8.26 2dxbH1 GLU 64 HA -0.04 0.05 0.46 -0.75 4.29 4.00 2dxbH1 GLU 64 HB2 -0.03 -0.01 0.00 -0.04 2.09 2.01 2dxbH1 GLU 64 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 2dxbH1 GLU 64 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 2dxbH1 GLU 64 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.32 2dxbH1 GLU 65 H -0.08 0.12 0.18 -0.55 8.60 8.28 2dxbH1 GLU 65 HA -0.15 0.07 0.61 -0.75 4.29 4.07 2dxbH1 GLU 65 HB2 -0.12 0.05 0.11 -0.04 2.09 2.09 2dxbH1 GLU 65 HB3 -0.12 -0.00 0.13 -0.04 1.99 1.96 2dxbH1 GLU 65 HG2 -0.24 0.13 -0.14 -0.04 2.34 2.05 2dxbH1 GLU 65 HG3 -0.29 -0.06 0.04 -0.04 2.34 1.99 2dxbH1 GLU 66 H -0.33 0.10 0.19 -0.55 8.60 8.01 2dxbH1 GLU 66 HA -0.11 0.20 0.58 -0.75 4.29 4.20 2dxbH1 GLU 66 HB2 -1.01 -0.14 0.12 -0.04 2.09 1.02 2dxbH1 GLU 66 HB3 -0.32 -0.03 0.11 -0.04 1.99 1.70 2dxbH1 GLU 66 HG2 -0.14 0.10 0.02 -0.04 2.34 2.28 2dxbH1 GLU 66 HG3 -0.18 0.02 0.05 -0.04 2.34 2.19 2dxbH1 ILE 67 H 0.04 0.26 0.18 -0.55 8.25 8.18 2dxbH1 ILE 67 HA -0.01 0.12 0.41 -0.75 4.18 3.95 2dxbH1 ILE 67 HB 0.32 0.00 0.12 -0.04 1.89 2.29 2dxbH1 ILE 67 HG12 0.02 0.02 0.06 -0.04 1.49 1.54 2dxbH1 ILE 67 HG13 0.06 -0.01 0.12 -0.04 1.21 1.34 2dxbH1 ILE 67 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2dxbH1 ILE 67 HD13 0.04 0.03 0.03 -0.04 0.88 0.94 2dxbH1 TRP 68 H 0.27 0.13 -0.13 -0.55 7.97 7.69 2dxbH1 TRP 68 HA 0.23 0.12 0.36 -0.75 4.62 4.57 2dxbH1 TRP 68 HB2 -0.05 0.07 0.05 -0.04 3.23 3.25 2dxbH1 TRP 68 HB3 -0.23 0.05 0.06 -0.04 3.23 3.07 2dxbH1 TRP 68 HD1 -0.07 0.02 0.02 -0.04 7.22 7.15 2dxbH1 TRP 68 HE1 -0.01 0.06 -0.01 -0.04 10.20 10.20 2dxbH1 TRP 68 HE3 0.01 -0.02 -0.29 -0.04 7.59 7.25 2dxbH1 TRP 68 HZ2 0.06 0.05 -0.05 -0.04 7.44 7.45 2dxbH1 TRP 68 HZ3 0.13 0.13 -0.22 -0.04 7.13 7.13 2dxbH1 TRP 68 HH2 0.15 -0.08 -0.33 -0.04 7.19 6.89 2dxbH1 GLU 69 H -0.78 0.13 -0.54 -0.55 8.60 6.86 2dxbH1 GLU 69 HA -0.97 0.09 0.46 -0.75 4.29 3.11 2dxbH1 GLU 69 HB2 -0.70 0.16 0.18 -0.04 2.09 1.69 2dxbH1 GLU 69 HB3 -1.28 0.03 0.04 -0.04 1.99 0.73 2dxbH1 GLU 69 HG2 -1.71 0.01 -0.01 -0.04 2.34 0.59 2dxbH1 GLU 69 HG3 -1.83 -0.07 0.04 -0.04 2.34 0.44 2dxbH1 LEU 70 H -0.30 0.48 -0.05 -0.55 8.37 7.96 2dxbH1 LEU 70 HA -0.18 0.03 0.41 -0.75 4.35 3.85 2dxbH1 LEU 70 HB2 -0.13 0.01 0.09 -0.04 1.64 1.56 2dxbH1 LEU 70 HB3 -0.06 0.12 0.15 -0.04 1.64 1.81 2dxbH1 LEU 70 HG 0.01 0.00 -0.20 -0.04 1.64 1.42 2dxbH1 LEU 70 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2dxbH1 LEU 70 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2dxbH1 ASN 71 H 0.02 0.49 -0.21 -0.55 8.53 8.27 2dxbH1 ASN 71 HA 0.07 0.05 0.43 -0.75 4.76 4.55 2dxbH1 ASN 71 HB2 0.22 0.04 0.08 -0.04 2.88 3.18 2dxbH1 ASN 71 HB3 0.15 -0.00 -0.02 -0.04 2.79 2.87 2dxbH1 ASN 71 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 2dxbH1 ASN 71 HD22 0.25 -0.04 -0.11 -0.04 7.74 7.80 2dxbH1 THR 72 H 0.05 0.39 -0.33 -0.55 8.28 7.85 2dxbH1 THR 72 HA 0.22 0.04 0.45 -0.75 4.39 4.34 2dxbH1 THR 72 HB -0.02 0.07 0.23 -0.04 4.32 4.56 2dxbH1 THR 72 HG23 0.46 -0.00 -0.16 -0.04 1.22 1.48 2dxbH1 PHE 73 H -0.04 0.63 -0.08 -0.55 8.34 8.29 2dxbH1 PHE 73 HA 0.08 0.00 0.39 -0.75 4.62 4.33 2dxbH1 PHE 73 HB2 -0.34 -0.01 0.11 -0.04 3.15 2.86 2dxbH1 PHE 73 HB3 -0.16 0.12 0.18 -0.04 3.06 3.16 2dxbH1 PHE 73 HD2 -0.26 0.01 -0.02 -0.04 7.28 6.96 2dxbH1 PHE 73 HE2 0.13 0.01 -0.03 -0.04 7.38 7.44 2dxbH1 PHE 73 HZ 0.08 0.01 -0.02 -0.04 7.32 7.35 2dxbH1 ALA 74 H 0.11 0.56 -0.12 -0.55 8.40 8.40 2dxbH1 ALA 74 HA -0.10 -0.00 0.40 -0.75 4.34 3.89 2dxbH1 ALA 74 HB3 0.08 0.03 0.09 -0.04 1.41 1.56 2dxbH1 THR 75 H 0.11 0.55 -0.25 -0.55 8.28 8.15 2dxbH1 THR 75 HA 0.09 0.01 0.42 -0.75 4.39 4.15 2dxbH1 THR 75 HB 0.17 0.11 0.19 -0.04 4.32 4.75 2dxbH1 THR 75 HG23 0.09 -0.02 -0.15 -0.04 1.22 1.10 2dxbH1 CYS 76 H 0.24 0.57 -0.14 -0.55 8.50 8.62 2dxbH1 CYS 76 HA 0.51 0.02 0.41 -0.75 4.58 4.77 2dxbH1 CYS 76 HB2 0.51 0.12 0.16 -0.04 2.97 3.72 2dxbH1 CYS 76 HB3 0.47 -0.08 -0.02 -0.04 2.97 3.30 2dxbH1 GLU 77 H -0.01 0.55 -0.11 -0.55 8.60 8.48 2dxbH1 GLU 77 HA 0.11 0.01 0.51 -0.75 4.29 4.16 2dxbH1 GLU 77 HB2 -0.19 0.10 0.14 -0.04 2.09 2.10 2dxbH1 GLU 77 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 2dxbH1 GLU 77 HG2 -0.62 0.09 0.03 -0.04 2.34 1.79 2dxbH1 GLU 77 HG3 -0.52 -0.02 -0.00 -0.04 2.34 1.76 2dxbH1 CYS 78 H 0.14 0.63 -0.13 -0.55 8.50 8.60 2dxbH1 CYS 78 HA 0.45 0.01 0.50 -0.75 4.58 4.78 2dxbH1 CYS 78 HB2 0.11 0.12 0.19 -0.04 2.97 3.35 2dxbH1 CYS 78 HB3 0.06 -0.04 0.01 -0.04 2.97 2.96 2dxbH1 LEU 79 H 0.18 0.62 -0.13 -0.55 8.37 8.48 2dxbH1 LEU 79 HA -0.06 0.04 0.37 -0.75 4.35 3.95 2dxbH1 LEU 79 HB2 0.21 0.12 0.12 -0.04 1.64 2.05 2dxbH1 LEU 79 HB3 -0.52 -0.08 -0.04 -0.04 1.64 0.97 2dxbH1 LEU 79 HG -0.03 0.15 0.05 -0.04 1.64 1.77 2dxbH1 LEU 79 HD13 -0.28 -0.02 -0.07 -0.04 0.93 0.52 2dxbH1 LEU 79 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.57 2dxbH1 ALA 80 H 0.42 0.33 -0.41 -0.55 8.40 8.19 2dxbH1 ALA 80 HA 0.54 0.27 0.63 -0.75 4.34 5.02 2dxbH1 ALA 80 HB3 0.19 -0.02 0.06 -0.04 1.41 1.60 2dxbH1 TRP 81 H 0.37 0.63 0.02 -0.55 7.97 8.45 2dxbH1 TRP 81 HA 0.04 -0.03 0.45 -0.75 4.62 4.32 2dxbH1 TRP 81 HB2 0.03 0.00 0.16 -0.04 3.23 3.38 2dxbH1 TRP 81 HB3 0.03 0.09 0.29 -0.04 3.23 3.59 2dxbH1 TRP 81 HD1 0.02 0.01 0.10 -0.04 7.22 7.30 2dxbH1 TRP 81 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 2dxbH1 TRP 81 HE3 0.01 -0.01 0.01 -0.04 7.59 7.55 2dxbH1 TRP 81 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 2dxbH1 TRP 81 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.06 2dxbH1 TRP 81 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2dxbH1 ARG 82 H 0.09 0.60 -0.23 -0.55 8.46 8.37 2dxbH1 ARG 82 HA -0.13 0.12 0.63 -0.75 4.34 4.20 2dxbH1 ARG 82 HB2 -0.16 0.03 0.08 -0.04 1.90 1.81 2dxbH1 ARG 82 HB3 -0.20 -0.03 0.17 -0.04 1.80 1.69 2dxbH1 ARG 82 HG2 -0.45 0.08 0.03 -0.04 1.67 1.29 2dxbH1 ARG 82 HG3 -0.38 -0.05 0.01 -0.04 1.67 1.21 2dxbH1 ARG 82 HD2 -0.42 0.00 -0.00 -0.04 3.22 2.76 2dxbH1 ARG 82 HD3 -0.84 0.04 -0.29 -0.04 3.22 2.09 2dxbH1 GLY 83 H 0.13 0.50 -0.62 -0.55 8.43 7.91 2dxbH1 GLY 83 HA2 0.12 0.01 0.29 -0.51 4.01 3.92 2dxbH1 GLY 83 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 2dxbH1 VAL 84 H 0.02 0.69 0.02 -0.55 8.24 8.42 2dxbH1 VAL 84 HA -0.00 0.09 0.53 -0.75 4.13 4.00 2dxbH1 VAL 84 HB -0.34 0.02 0.04 -0.04 2.12 1.79 2dxbH1 VAL 84 HG13 -0.25 -0.03 -0.12 -0.04 0.97 0.54 2dxbH1 VAL 84 HG23 -0.43 0.00 -0.00 -0.04 0.95 0.48 2dxbH1 TRP 85 H 0.38 0.31 -0.05 -0.55 7.97 8.06 2dxbH1 TRP 85 HA 0.05 0.10 0.34 -0.75 4.62 4.35 2dxbH1 TRP 85 HB2 0.02 -0.13 0.09 -0.04 3.23 3.18 2dxbH1 TRP 85 HB3 0.05 0.20 -0.10 -0.04 3.23 3.34 2dxbH1 TRP 85 HD1 0.04 -0.02 -0.29 -0.04 7.22 6.90 2dxbH1 TRP 85 HE1 0.04 0.21 -0.06 -0.04 10.20 10.35 2dxbH1 TRP 85 HE3 0.01 0.02 -0.15 -0.04 7.59 7.42 2dxbH1 TRP 85 HZ2 0.06 -0.04 -0.01 -0.04 7.44 7.41 2dxbH1 TRP 85 HZ3 -0.01 0.06 -0.11 -0.04 7.13 7.03 2dxbH1 TRP 85 HH2 0.01 -0.00 -0.24 -0.04 7.19 6.92 2dxbH1 THR 86 H 0.14 0.09 0.17 -0.55 8.28 8.14 2dxbH1 THR 86 HA 0.05 0.29 0.82 -0.75 4.39 4.79 2dxbH1 THR 86 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 2dxbH1 THR 86 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 2dxbH1 ALA 87 H -0.10 0.24 0.15 -0.55 8.40 8.15 2dxbH1 ALA 87 HA -0.46 0.12 0.39 -0.75 4.34 3.64 2dxbH1 ALA 87 HB3 -0.12 0.04 0.09 -0.04 1.41 1.38 2dxbH1 GLU 88 H -0.11 0.10 -0.19 -0.55 8.60 7.84 2dxbH1 GLU 88 HA -0.12 0.10 0.43 -0.75 4.29 3.95 2dxbH1 GLU 88 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 2dxbH1 GLU 88 HB3 -0.05 0.08 -0.06 -0.04 1.99 1.91 2dxbH1 GLU 88 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.24 2dxbH1 GLU 88 HG3 -0.03 0.06 0.01 -0.04 2.34 2.34 2dxbH1 GLU 89 H -0.12 0.10 -0.25 -0.55 8.60 7.78 2dxbH1 GLU 89 HA -0.04 0.08 0.43 -0.75 4.29 4.02 2dxbH1 GLU 89 HB2 0.03 0.01 0.19 -0.04 2.09 2.29 2dxbH1 GLU 89 HB3 0.16 0.08 -0.01 -0.04 1.99 2.18 2dxbH1 GLU 89 HG2 0.06 0.06 0.05 -0.04 2.34 2.47 2dxbH1 GLU 89 HG3 0.03 -0.07 0.05 -0.04 2.34 2.30 2dxbH1 ARG 90 H -0.60 0.36 -0.21 -0.55 8.46 7.46 2dxbH1 ARG 90 HA -0.68 0.05 0.33 -0.75 4.34 3.30 2dxbH1 ARG 90 HB2 -2.55 0.03 0.01 -0.04 1.90 -0.65 2dxbH1 ARG 90 HB3 -0.90 0.11 0.15 -0.04 1.80 1.12 2dxbH1 ARG 90 HG2 -0.77 -0.01 -0.31 -0.04 1.67 0.53 2dxbH1 ARG 90 HG3 -0.83 -0.01 -0.05 -0.04 1.67 0.75 2dxbH1 ARG 90 HD2 -0.60 -0.02 -0.06 -0.04 3.22 2.50 2dxbH1 ARG 90 HD3 -0.61 0.03 -0.06 -0.04 3.22 2.54 2dxbH1 ARG 91 H -0.35 0.61 -0.06 -0.55 8.46 8.10 2dxbH1 ARG 91 HA -0.29 -0.00 0.36 -0.75 4.34 3.65 2dxbH1 ARG 91 HB2 -0.13 0.07 0.13 -0.04 1.90 1.93 2dxbH1 ARG 91 HB3 -0.08 -0.01 -0.01 -0.04 1.80 1.66 2dxbH1 ARG 91 HG2 -0.25 -0.04 0.01 -0.04 1.67 1.36 2dxbH1 ARG 91 HG3 -0.22 0.22 0.03 -0.04 1.67 1.65 2dxbH1 ARG 91 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.06 2dxbH1 ARG 91 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2dxbH1 ARG 92 H -0.14 0.53 -0.17 -0.55 8.46 8.14 2dxbH1 ARG 92 HA -0.15 0.01 0.40 -0.75 4.34 3.84 2dxbH1 ARG 92 HB2 -0.07 0.01 0.12 -0.04 1.90 1.92 2dxbH1 ARG 92 HB3 -0.06 0.12 0.17 -0.04 1.80 1.98 2dxbH1 ARG 92 HG2 -0.09 -0.05 0.04 -0.04 1.67 1.52 2dxbH1 ARG 92 HG3 -0.05 -0.00 0.01 -0.04 1.67 1.58 2dxbH1 ARG 92 HD2 -0.04 -0.00 -0.47 -0.04 3.22 2.67 2dxbH1 ARG 92 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.07 2dxbH1 LYS 93 H -0.08 0.55 -0.12 -0.55 8.42 8.21 2dxbH1 LYS 93 HA -0.02 0.01 0.52 -0.75 4.32 4.08 2dxbH1 LYS 93 HB2 0.07 0.07 0.14 -0.04 1.87 2.11 2dxbH1 LYS 93 HB3 0.09 -0.03 0.01 -0.04 1.79 1.81 2dxbH1 LYS 93 HG2 0.06 -0.03 0.02 -0.04 1.46 1.46 2dxbH1 LYS 93 HG3 0.05 0.11 0.08 -0.04 1.46 1.65 2dxbH1 LYS 93 HD2 0.19 -0.02 -0.05 -0.04 1.69 1.77 2dxbH1 LYS 93 HD3 0.39 -0.02 -0.11 -0.04 1.68 1.90 2dxbH1 LYS 93 HE2 0.19 -0.04 -0.10 -0.04 2.99 3.00 2dxbH1 LYS 93 HE3 0.18 0.00 -0.06 -0.04 2.99 3.07 2dxbH1 GLN 94 H -0.14 0.74 -0.02 -0.55 8.47 8.51 2dxbH1 GLN 94 HA -0.02 0.08 0.50 -0.75 4.36 4.17 2dxbH1 GLN 94 HB2 -0.21 -0.04 0.03 -0.04 2.15 1.88 2dxbH1 GLN 94 HB3 -0.32 0.03 0.06 -0.04 2.02 1.74 2dxbH1 GLN 94 HG2 -0.23 0.04 -0.39 -0.04 2.40 1.78 2dxbH1 GLN 94 HG3 -0.20 0.02 -0.39 -0.04 2.39 1.79 2dxbH1 GLN 94 HE21 -1.57 -0.05 -0.09 -0.04 6.97 5.22 2dxbH1 GLN 94 HE22 -0.51 0.06 -0.14 -0.04 7.69 7.05 2dxbH1 ASN 95 H -0.13 0.77 0.08 -0.55 8.53 8.71 2dxbH1 ASN 95 HA 0.15 0.22 0.79 -0.75 4.76 5.16 2dxbH1 ASN 95 HB2 -0.03 0.05 0.03 -0.04 2.88 2.89 2dxbH1 ASN 95 HB3 0.14 -0.03 0.11 -0.04 2.79 2.97 2dxbH1 ASN 95 HD21 -0.14 -0.05 -0.02 -0.04 7.03 6.77 2dxbH1 ASN 95 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2dxbH1 CYS 96 H -0.14 0.17 -0.26 -0.55 8.50 7.72 2dxbH1 CYS 96 HA -0.31 0.13 1.00 -0.75 4.58 4.64 2dxbH1 CYS 96 HB2 -0.23 0.25 0.24 -0.04 2.97 3.20 2dxbH1 CYS 96 HB3 -0.25 0.01 0.06 -0.04 2.97 2.75 2dxbH1 ASP 97 H -0.09 0.57 0.27 -0.55 8.40 8.59 2dxbH1 ASP 97 HA -0.05 0.06 0.42 -0.75 4.63 4.30 2dxbH1 ASP 97 HB2 -0.02 0.17 0.28 -0.04 2.71 3.10 2dxbH1 ASP 97 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 2dxbH1 VAL 98 H -0.01 0.12 -0.43 -0.55 8.24 7.37 2dxbH1 VAL 98 HA 0.03 0.03 0.39 -0.75 4.13 3.82 2dxbH1 VAL 98 HB 0.08 -0.11 -0.00 -0.04 2.12 2.05 2dxbH1 VAL 98 HG13 0.05 0.03 0.06 -0.04 0.97 1.07 2dxbH1 VAL 98 HG23 0.13 0.01 -0.26 -0.04 0.95 0.80 2dxbH1 GLY 99 H -0.02 0.38 -0.47 -0.55 8.43 7.76 2dxbH1 GLY 99 HA2 -0.01 0.11 0.35 -0.51 4.01 3.95 2dxbH1 GLY 99 HA3 0.02 0.09 0.53 -0.51 4.01 4.14 2dxbH1 GLN 100 H 0.02 0.22 0.15 -0.55 8.47 8.31 2dxbH1 GLN 100 HA 0.09 0.10 0.32 -0.75 4.36 4.11 2dxbH1 GLN 100 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 2dxbH1 GLN 100 HB3 0.05 -0.07 0.16 -0.04 2.02 2.11 2dxbH1 GLN 100 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 2dxbH1 GLN 100 HG3 0.06 -0.02 -0.25 -0.04 2.39 2.13 2dxbH1 GLN 100 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 2dxbH1 GLN 100 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 2dxbH1 THR 101 H 0.06 0.10 -0.08 -0.55 8.28 7.81 2dxbH1 THR 101 HA 0.06 0.10 0.38 -0.75 4.39 4.18 2dxbH1 THR 101 HB 0.05 -0.01 0.10 -0.04 4.32 4.41 2dxbH1 THR 101 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 2dxbH1 VAL 102 H 0.07 0.21 -0.12 -0.55 8.24 7.85 2dxbH1 VAL 102 HA 0.06 0.01 0.45 -0.75 4.13 3.89 2dxbH1 VAL 102 HB 0.08 0.25 0.02 -0.04 2.12 2.42 2dxbH1 VAL 102 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 2dxbH1 VAL 102 HG23 0.05 -0.02 0.03 -0.04 0.95 0.97 2dxbH1 TYR 103 H 0.19 0.57 -0.31 -0.55 8.29 8.19 2dxbH1 TYR 103 HA 0.04 -0.02 0.21 -0.75 4.56 4.05 2dxbH1 TYR 103 HB2 0.01 0.04 -0.15 -0.04 3.06 2.92 2dxbH1 TYR 103 HB3 0.02 0.10 -0.00 -0.04 2.98 3.06 2dxbH1 TYR 103 HD2 0.02 0.01 -0.11 -0.04 7.15 7.03 2dxbH1 TYR 103 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 2dxbH1 LEU 104 H 0.09 0.31 -0.27 -0.55 8.37 7.95 2dxbH1 LEU 104 HA -0.14 0.18 0.91 -0.75 4.35 4.55 2dxbH1 LEU 104 HB2 0.06 0.05 0.06 -0.04 1.64 1.77 2dxbH1 LEU 104 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 2dxbH1 LEU 104 HG 0.21 -0.01 -0.19 -0.04 1.64 1.61 2dxbH1 LEU 104 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 2dxbH1 LEU 104 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2dxbH1 GLY 105 H 0.04 0.36 -0.03 -0.55 8.43 8.26 2dxbH1 GLY 105 HA2 0.03 0.03 0.55 -0.51 4.01 4.12 2dxbH1 GLY 105 HA3 0.04 -0.02 0.34 -0.51 4.01 3.86 2dxbH1 MET 106 H 0.04 0.54 -0.03 -0.55 8.47 8.47 2dxbH1 MET 106 HA 0.06 0.12 0.79 -0.75 4.52 4.74 2dxbH1 MET 106 HB2 0.07 0.17 0.02 -0.04 2.15 2.37 2dxbH1 MET 106 HB3 0.10 -0.08 0.02 -0.04 2.03 2.02 2dxbH1 MET 106 HG2 0.05 -0.04 -0.10 -0.04 2.63 2.49 2dxbH1 MET 106 HG3 0.06 -0.04 -0.03 -0.04 2.56 2.51 2dxbH1 MET 106 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.06 2dxbH1 PRO 107 HA 0.13 0.18 0.52 -0.51 4.44 4.76 2dxbH1 PRO 107 HB2 0.32 -0.23 0.01 -0.04 2.28 2.33 2dxbH1 PRO 107 HB3 0.20 0.05 0.10 -0.04 2.02 2.33 2dxbH1 PRO 107 HG2 0.20 0.01 0.07 -0.04 2.03 2.27 2dxbH1 PRO 107 HG3 0.13 0.15 0.05 -0.04 2.03 2.32 2dxbH1 PRO 107 HD2 0.16 -0.01 0.18 -0.04 3.68 3.97 2dxbH1 PRO 107 HD3 0.10 0.22 0.23 -0.04 3.65 4.16 2dxbH1 TYR 108 H 0.22 0.19 0.16 -0.55 8.29 8.31 2dxbH1 TYR 108 HA 0.07 0.21 0.39 -0.75 4.56 4.47 2dxbH1 TYR 108 HB2 -0.04 0.13 0.17 -0.04 3.06 3.28 2dxbH1 TYR 108 HB3 -0.08 -0.14 0.19 -0.04 2.98 2.91 2dxbH1 TYR 108 HD2 -0.52 -0.02 -0.01 -0.04 7.15 6.56 2dxbH1 TYR 108 HE2 -0.73 0.01 -0.03 -0.04 6.85 6.05 2dxbH1 TYR 109 H 0.31 0.13 -0.04 -0.55 8.29 8.14 2dxbH1 TYR 109 HA 0.03 0.08 0.47 -0.75 4.56 4.39 2dxbH1 TYR 109 HB2 -0.15 0.00 0.07 -0.04 3.06 2.94 2dxbH1 TYR 109 HB3 -0.12 0.01 0.00 -0.04 2.98 2.83 2dxbH1 TYR 109 HD2 -0.31 -0.02 0.04 -0.04 7.15 6.81 2dxbH1 TYR 109 HE2 -0.75 0.02 -0.02 -0.04 6.85 6.06 2dxbH1 GLY 110 H 0.42 0.17 -0.61 -0.55 8.43 7.86 2dxbH1 GLY 110 HA2 0.39 -0.00 0.42 -0.51 4.01 4.31 2dxbH1 GLY 110 HA3 0.28 0.12 0.26 -0.51 4.01 4.16 2dxbH1 ARG 111 H 0.25 0.55 -0.23 -0.55 8.46 8.47 2dxbH1 ARG 111 HA 0.15 0.04 0.45 -0.75 4.34 4.22 2dxbH1 ARG 111 HB2 0.11 0.12 0.10 -0.04 1.90 2.19 2dxbH1 ARG 111 HB3 0.07 0.08 0.02 -0.04 1.80 1.94 2dxbH1 ARG 111 HG2 0.10 -0.09 -0.12 -0.04 1.67 1.53 2dxbH1 ARG 111 HG3 0.11 0.11 -0.14 -0.04 1.67 1.71 2dxbH1 ARG 111 HD2 0.15 0.02 -0.05 -0.04 3.22 3.29 2dxbH1 ARG 111 HD3 0.02 0.16 -0.11 -0.04 3.22 3.25 2dxbH1 TRP 112 H 0.55 0.23 -0.15 -0.55 7.97 8.05 2dxbH1 TRP 112 HA 0.11 0.05 0.36 -0.75 4.62 4.39 2dxbH1 TRP 112 HB2 0.36 0.07 0.16 -0.04 3.23 3.77 2dxbH1 TRP 112 HB3 0.29 -0.01 -0.08 -0.04 3.23 3.39 2dxbH1 TRP 112 HD1 -0.50 0.35 -0.04 -0.04 7.22 6.99 2dxbH1 TRP 112 HE1 -1.41 0.02 -0.09 -0.04 10.20 8.68 2dxbH1 TRP 112 HE3 0.26 0.02 -0.05 -0.04 7.59 7.78 2dxbH1 TRP 112 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.40 2dxbH1 TRP 112 HZ3 0.19 0.01 -0.02 -0.04 7.13 7.26 2dxbH1 TRP 112 HH2 0.30 -0.00 -0.03 -0.04 7.19 7.42 2dxbH1 LEU 113 H 0.50 0.58 -0.19 -0.55 8.37 8.71 2dxbH1 LEU 113 HA 0.32 0.01 0.40 -0.75 4.35 4.33 2dxbH1 LEU 113 HB2 0.46 -0.02 0.10 -0.04 1.64 2.14 2dxbH1 LEU 113 HB3 0.26 0.13 0.14 -0.04 1.64 2.13 2dxbH1 LEU 113 HG 0.08 0.02 -0.22 -0.04 1.64 1.47 2dxbH1 LEU 113 HD13 0.17 -0.02 0.02 -0.04 0.93 1.06 2dxbH1 LEU 113 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.69 2dxbH1 LEU 114 H 0.19 0.61 -0.09 -0.55 8.37 8.54 2dxbH1 LEU 114 HA 0.09 -0.00 0.42 -0.75 4.35 4.10 2dxbH1 LEU 114 HB2 0.12 0.11 0.16 -0.04 1.64 1.98 2dxbH1 LEU 114 HB3 0.08 -0.03 -0.00 -0.04 1.64 1.65 2dxbH1 LEU 114 HG 0.09 0.12 0.10 -0.04 1.64 1.91 2dxbH1 LEU 114 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 2dxbH1 LEU 114 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2dxbH1 THR 115 H 0.18 0.55 -0.33 -0.55 8.28 8.12 2dxbH1 THR 115 HA 0.14 0.03 0.43 -0.75 4.39 4.24 2dxbH1 THR 115 HB 0.19 0.10 0.09 -0.04 4.32 4.66 2dxbH1 THR 115 HG23 0.27 -0.02 -0.09 -0.04 1.22 1.34 2dxbH1 ALA 116 H 0.25 0.47 -0.17 -0.55 8.40 8.41 2dxbH1 ALA 116 HA -0.03 0.01 0.44 -0.75 4.34 4.01 2dxbH1 ALA 116 HB3 0.20 0.03 0.07 -0.04 1.41 1.67 2dxbH1 ALA 117 H 0.09 0.50 -0.19 -0.55 8.40 8.25 2dxbH1 ALA 117 HA 0.00 0.02 0.41 -0.75 4.34 4.02 2dxbH1 ALA 117 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2dxbH1 ARG 118 H 0.06 0.35 -0.33 -0.55 8.46 7.99 2dxbH1 ARG 118 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 2dxbH1 ARG 118 HB2 0.07 0.16 0.13 -0.04 1.90 2.21 2dxbH1 ARG 118 HB3 0.09 0.14 0.18 -0.04 1.80 2.17 2dxbH1 ARG 118 HG2 0.06 0.03 -0.03 -0.04 1.67 1.68 2dxbH1 ARG 118 HG3 0.04 -0.07 -0.12 -0.04 1.67 1.49 2dxbH1 ARG 118 HD2 0.02 -0.05 0.05 -0.04 3.22 3.21 2dxbH1 ARG 118 HD3 0.04 0.04 -0.01 -0.04 3.22 3.24 2dxbH1 ILE 119 H -0.05 0.58 -0.13 -0.55 8.25 8.10 2dxbH1 ILE 119 HA -0.01 0.00 0.38 -0.75 4.18 3.80 2dxbH1 ILE 119 HB -0.24 0.02 0.06 -0.04 1.89 1.70 2dxbH1 ILE 119 HG12 -0.47 -0.00 -0.13 -0.04 1.49 0.84 2dxbH1 ILE 119 HG13 -0.12 -0.00 -0.07 -0.04 1.21 0.98 2dxbH1 ILE 119 HG23 -0.89 0.05 -0.03 -0.04 0.93 0.02 2dxbH1 ILE 119 HD13 0.18 -0.01 0.00 -0.04 0.88 1.02 2dxbH1 LEU 120 H -0.09 0.36 -0.37 -0.55 8.37 7.73 2dxbH1 LEU 120 HA 0.11 0.04 0.36 -0.75 4.35 4.10 2dxbH1 LEU 120 HB2 -0.02 0.16 0.07 -0.04 1.64 1.80 2dxbH1 LEU 120 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 2dxbH1 LEU 120 HG -0.10 0.34 0.10 -0.04 1.64 1.94 2dxbH1 LEU 120 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2dxbH1 LEU 120 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 2dxbH1 VAL 121 H -0.02 0.36 -0.28 -0.55 8.24 7.74 2dxbH1 VAL 121 HA -0.04 0.26 0.61 -0.75 4.13 4.21 2dxbH1 VAL 121 HB -0.02 0.12 0.16 -0.04 2.12 2.33 2dxbH1 VAL 121 HG13 -0.05 -0.04 -0.10 -0.04 0.97 0.75 2dxbH1 VAL 121 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 2dxbH1 ASP 122 H -0.03 0.74 0.14 -0.55 8.40 8.71 2dxbH1 ASP 122 HA -0.04 0.02 0.43 -0.75 4.63 4.28 2dxbH1 ASP 122 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 2dxbH1 ASP 122 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 2dxbH1 LYS 123 H -0.09 0.48 -0.27 -0.55 8.42 7.98 2dxbH1 LYS 123 HA -0.19 0.15 0.81 -0.75 4.32 4.34 2dxbH1 LYS 123 HB2 -0.13 0.16 0.12 -0.04 1.87 1.98 2dxbH1 LYS 123 HB3 -0.56 -0.02 0.19 -0.04 1.79 1.36 2dxbH1 LYS 123 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.36 2dxbH1 LYS 123 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.27 2dxbH1 LYS 123 HD2 0.13 0.09 0.09 -0.04 1.69 1.95 2dxbH1 LYS 123 HD3 0.08 -0.00 0.09 -0.04 1.68 1.81 2dxbH1 LYS 123 HE2 0.05 -0.05 0.03 -0.04 2.99 2.99 2dxbH1 LYS 123 HE3 0.09 -0.08 0.02 -0.04 2.99 2.97 2dxbH1 GLN 124 H -0.15 0.39 -0.63 -0.55 8.47 7.53 2dxbH1 GLN 124 HA -0.12 0.14 0.35 -0.75 4.36 3.98 2dxbH1 GLN 124 HB2 -0.21 0.11 -0.23 -0.04 2.15 1.78 2dxbH1 GLN 124 HB3 -0.12 -0.09 0.16 -0.04 2.02 1.92 2dxbH1 GLN 124 HG2 -0.08 -0.05 0.05 -0.04 2.40 2.28 2dxbH1 GLN 124 HG3 -0.11 0.12 -0.11 -0.04 2.39 2.25 2dxbH1 GLN 124 HE21 -0.05 -0.04 0.01 -0.04 6.97 6.85 2dxbH1 GLN 124 HE22 -0.06 -0.05 0.02 -0.04 7.69 7.56 2dxbH1 PHE 125 H -0.13 0.39 -0.10 -0.55 8.34 7.95 2dxbH1 PHE 125 HA -0.05 0.09 0.62 -0.75 4.62 4.53 2dxbH1 PHE 125 HB2 -0.08 0.00 0.12 -0.04 3.15 3.15 2dxbH1 PHE 125 HB3 -0.07 -0.08 0.08 -0.04 3.06 2.95 2dxbH1 PHE 125 HD2 -0.09 -0.03 0.02 -0.04 7.28 7.14 2dxbH1 PHE 125 HE2 -0.07 -0.00 0.03 -0.04 7.38 7.30 2dxbH1 PHE 125 HZ -0.04 0.01 0.04 -0.04 7.32 7.29 2dxbH1 VAL 126 H 0.01 0.48 -0.02 -0.55 8.24 8.16 2dxbH1 VAL 126 HA 0.01 0.11 0.60 -0.75 4.13 4.09 2dxbH1 VAL 126 HB -0.00 -0.09 0.02 -0.04 2.12 2.01 2dxbH1 VAL 126 HG13 0.03 0.02 -0.26 -0.04 0.97 0.71 2dxbH1 VAL 126 HG23 -0.01 0.02 -0.39 -0.04 0.95 0.52 2dxbH1 THR 127 H -0.02 0.07 0.12 -0.55 8.28 7.90 2dxbH1 THR 127 HA -0.05 0.27 0.68 -0.75 4.39 4.53 2dxbH1 THR 127 HB -0.05 -0.03 0.18 -0.04 4.32 4.38 2dxbH1 THR 127 HG23 -0.03 0.06 0.03 -0.04 1.22 1.25 2dxbH1 LEU 128 H -0.09 0.25 0.19 -0.55 8.37 8.18 2dxbH1 LEU 128 HA -0.18 0.14 0.44 -0.75 4.35 4.00 2dxbH1 LEU 128 HB2 -0.13 0.10 0.14 -0.04 1.64 1.71 2dxbH1 LEU 128 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.52 2dxbH1 LEU 128 HG -0.92 -0.05 -0.07 -0.04 1.64 0.56 2dxbH1 LEU 128 HD13 -0.18 0.01 0.05 -0.04 0.93 0.77 2dxbH1 LEU 128 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 2dxbH1 THR 129 H -0.10 0.08 -0.15 -0.55 8.28 7.56 2dxbH1 THR 129 HA -0.06 0.11 0.38 -0.75 4.39 4.06 2dxbH1 THR 129 HB -0.03 -0.03 0.05 -0.04 4.32 4.27 2dxbH1 THR 129 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2dxbH1 GLU 130 H -0.05 0.08 -0.29 -0.55 8.60 7.79 2dxbH1 GLU 130 HA -0.00 0.07 0.40 -0.75 4.29 4.00 2dxbH1 GLU 130 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 2dxbH1 GLU 130 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 2dxbH1 GLU 130 HG2 -0.01 0.05 0.03 -0.04 2.34 2.38 2dxbH1 GLU 130 HG3 -0.02 -0.11 0.07 -0.04 2.34 2.24 2dxbH1 LEU 131 H -0.06 0.37 -0.27 -0.55 8.37 7.85 2dxbH1 LEU 131 HA 0.01 0.05 0.40 -0.75 4.35 4.06 2dxbH1 LEU 131 HB2 -0.03 0.04 0.04 -0.04 1.64 1.65 2dxbH1 LEU 131 HB3 -0.11 0.10 0.16 -0.04 1.64 1.75 2dxbH1 LEU 131 HG 0.08 -0.01 -0.23 -0.04 1.64 1.44 2dxbH1 LEU 131 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2dxbH1 LEU 131 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 2dxbH1 HIS 132 H -0.05 0.63 -0.04 -0.55 8.41 8.40 2dxbH1 HIS 132 HA -0.01 0.03 0.42 -0.75 4.63 4.32 2dxbH1 HIS 132 HB2 -0.00 0.07 0.17 -0.04 3.26 3.46 2dxbH1 HIS 132 HB3 -0.00 -0.03 0.00 -0.04 3.20 3.13 2dxbH1 HIS 132 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.83 2dxbH1 HIS 132 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2dxbH1 ASN 133 H 0.07 0.63 -0.12 -0.55 8.53 8.56 2dxbH1 ASN 133 HA 0.04 0.01 0.45 -0.75 4.76 4.51 2dxbH1 ASN 133 HB2 0.02 0.08 0.14 -0.04 2.88 3.08 2dxbH1 ASN 133 HB3 0.02 -0.04 0.02 -0.04 2.79 2.76 2dxbH1 ASN 133 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.92 2dxbH1 ASN 133 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2dxbH1 LYS 134 H 0.03 0.56 -0.26 -0.55 8.42 8.20 2dxbH1 LYS 134 HA 0.02 -0.00 0.45 -0.75 4.32 4.03 2dxbH1 LYS 134 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2dxbH1 LYS 134 HB3 0.02 0.15 0.20 -0.04 1.79 2.12 2dxbH1 LYS 134 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.41 2dxbH1 LYS 134 HG3 0.02 -0.02 -0.17 -0.04 1.46 1.24 2dxbH1 LYS 134 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 2dxbH1 LYS 134 HD3 0.01 -0.06 0.13 -0.04 1.68 1.72 2dxbH1 LYS 134 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 2dxbH1 LYS 134 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2dxbH1 ILE 135 H 0.04 0.47 -0.24 -0.55 8.25 7.97 2dxbH1 ILE 135 HA 0.01 0.01 0.42 -0.75 4.18 3.86 2dxbH1 ILE 135 HB 0.02 0.16 0.18 -0.04 1.89 2.21 2dxbH1 ILE 135 HG12 0.06 0.43 0.10 -0.04 1.49 2.05 2dxbH1 ILE 135 HG13 0.05 -0.06 -0.01 -0.04 1.21 1.16 2dxbH1 ILE 135 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2dxbH1 ILE 135 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 2dxbH1 VAL 136 H 0.02 0.51 -0.07 -0.55 8.24 8.15 2dxbH1 VAL 136 HA -0.01 0.01 0.42 -0.75 4.13 3.80 2dxbH1 VAL 136 HB 0.01 0.13 0.17 -0.04 2.12 2.40 2dxbH1 VAL 136 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2dxbH1 VAL 136 HG23 -0.00 0.06 0.06 -0.04 0.95 1.03 2dxbH1 GLU 137 H 0.01 0.59 -0.20 -0.55 8.60 8.45 2dxbH1 GLU 137 HA 0.01 -0.01 0.38 -0.75 4.29 3.91 2dxbH1 GLU 137 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 2dxbH1 GLU 137 HB3 0.01 0.14 0.15 -0.04 1.99 2.25 2dxbH1 GLU 137 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 2dxbH1 GLU 137 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 2dxbH1 MET 138 H 0.01 0.56 -0.13 -0.55 8.47 8.36 2dxbH1 MET 138 HA 0.02 0.01 0.41 -0.75 4.52 4.20 2dxbH1 MET 138 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 2dxbH1 MET 138 HB3 0.01 -0.07 0.02 -0.04 2.03 1.95 2dxbH1 MET 138 HG2 0.02 0.32 0.12 -0.04 2.63 3.04 2dxbH1 MET 138 HG3 0.02 -0.07 0.01 -0.04 2.56 2.48 2dxbH1 MET 138 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2dxbH1 ARG 139 H -0.00 0.51 -0.21 -0.55 8.46 8.20 2dxbH1 ARG 139 HA -0.01 0.00 0.45 -0.75 4.34 4.03 2dxbH1 ARG 139 HB2 -0.01 0.15 0.20 -0.04 1.90 2.20 2dxbH1 ARG 139 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 2dxbH1 ARG 139 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 2dxbH1 ARG 139 HG3 -0.02 0.17 0.07 -0.04 1.67 1.85 2dxbH1 ARG 139 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2dxbH1 ARG 139 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2dxbH1 GLU 140 H 0.00 0.65 -0.03 -0.55 8.60 8.67 2dxbH1 GLU 140 HA 0.00 -0.00 0.45 -0.75 4.29 3.98 2dxbH1 GLU 140 HB2 0.00 0.10 0.12 -0.04 2.09 2.27 2dxbH1 GLU 140 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2dxbH1 GLU 140 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 2dxbH1 GLU 140 HG3 0.00 0.48 0.12 -0.04 2.34 2.89 2dxbH1 ARG 141 H 0.01 0.57 -0.20 -0.55 8.46 8.28 2dxbH1 ARG 141 HA 0.01 -0.02 0.37 -0.75 4.34 3.95 2dxbH1 ARG 141 HB2 0.01 0.08 0.13 -0.04 1.90 2.08 2dxbH1 ARG 141 HB3 0.02 0.13 0.11 -0.04 1.80 2.02 2dxbH1 ARG 141 HG2 0.02 0.21 -0.09 -0.04 1.67 1.76 2dxbH1 ARG 141 HG3 0.01 -0.09 0.04 -0.04 1.67 1.59 2dxbH1 ARG 141 HD2 0.03 -0.06 0.06 -0.04 3.22 3.21 2dxbH1 ARG 141 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 2dxbH1 VAL 142 H 0.01 0.40 -0.33 -0.55 8.24 7.77 2dxbH1 VAL 142 HA 0.02 -0.03 0.43 -0.75 4.13 3.79 2dxbH1 VAL 142 HB 0.00 0.13 0.16 -0.04 2.12 2.38 2dxbH1 VAL 142 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2dxbH1 VAL 142 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2dxbH1 ALA 143 H 0.00 0.60 0.06 -0.55 8.40 8.52 2dxbH1 ALA 143 HA 0.00 0.02 0.42 -0.75 4.34 4.03 2dxbH1 ALA 143 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2dxbH1 SER 144 H 0.00 0.53 -0.31 -0.55 8.46 8.14 2dxbH1 SER 144 HA 0.00 0.05 0.52 -0.75 4.49 4.32 2dxbH1 SER 144 HB2 0.00 -0.06 0.08 -0.04 3.95 3.94 2dxbH1 SER 144 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 2dxbH1 GLY 145 H 0.01 0.32 -0.40 -0.55 8.43 7.81 2dxbH1 GLY 145 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 2dxbH1 GLY 145 HA3 0.01 0.14 0.69 -0.51 4.01 4.33 2dxbH1 GLN 146 H 0.01 0.42 0.07 -0.55 8.47 8.42 2dxbH1 GLN 146 HA 0.01 0.07 0.59 -0.75 4.36 4.28 2dxbH1 GLN 146 HB2 0.01 0.12 0.14 -0.04 2.15 2.38 2dxbH1 GLN 146 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 2dxbH1 GLN 146 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.34 2dxbH1 GLN 146 HG3 0.01 -0.01 -0.06 -0.04 2.39 2.29 2dxbH1 GLN 146 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 2dxbH1 GLN 146 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 2dxbH1 GLY 147 H 0.02 0.01 -0.29 -0.55 8.43 7.62 2dxbH1 GLY 147 HA2 0.03 0.01 0.02 -0.51 4.01 3.56 2dxbH1 GLY 147 HA3 0.02 0.14 0.23 -0.51 4.01 3.89 2dxbH1 LEU 148 H 0.05 0.53 0.12 -0.55 8.37 8.53 2dxbH1 LEU 148 HA 0.06 0.16 0.82 -0.75 4.35 4.64 2dxbH1 LEU 148 HB2 0.07 0.06 -0.16 -0.04 1.64 1.57 2dxbH1 LEU 148 HB3 0.14 -0.08 0.13 -0.04 1.64 1.78 2dxbH1 LEU 148 HG 0.23 -0.08 -0.15 -0.04 1.64 1.59 2dxbH1 LEU 148 HD13 0.06 0.04 0.02 -0.04 0.93 1.01 2dxbH1 LEU 148 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2dxbH1 GLY 149 H 0.02 0.21 0.01 -0.55 8.43 8.13 2dxbH1 GLY 149 HA2 -0.03 0.09 0.30 -0.51 4.01 3.86 2dxbH1 GLY 149 HA3 -0.07 -0.05 0.37 -0.51 4.01 3.75 2dxbH1 GLU 150 H -0.31 0.09 0.16 -0.55 8.60 7.99 2dxbH1 GLU 150 HA -0.09 0.18 0.49 -0.75 4.29 4.12 2dxbH1 GLU 150 HB2 -0.12 0.03 0.14 -0.04 2.09 2.09 2dxbH1 GLU 150 HB3 -0.14 0.00 0.08 -0.04 1.99 1.89 2dxbH1 GLU 150 HG2 -0.61 -0.06 0.04 -0.04 2.34 1.67 2dxbH1 GLU 150 HG3 -0.43 -0.01 -0.17 -0.04 2.34 1.69 2dxbH1 TYR 151 H -0.14 0.37 -0.23 -0.55 8.29 7.74 2dxbH1 TYR 151 HA 0.04 0.05 0.66 -0.75 4.56 4.57 2dxbH1 TYR 151 HB2 0.03 0.17 0.09 -0.04 3.06 3.31 2dxbH1 TYR 151 HB3 0.04 -0.04 0.04 -0.04 2.98 2.98 2dxbH1 TYR 151 HD2 0.07 0.07 -0.05 -0.04 7.15 7.20 2dxbH1 TYR 151 HE2 0.12 -0.09 -0.11 -0.04 6.85 6.72 2dxbH1 LEU 152 H 0.09 0.39 -0.16 -0.55 8.37 8.14 2dxbH1 LEU 152 HA 0.06 0.19 0.65 -0.75 4.35 4.50 2dxbH1 LEU 152 HB2 0.08 0.02 -0.21 -0.04 1.64 1.49 2dxbH1 LEU 152 HB3 0.07 -0.22 0.06 -0.04 1.64 1.51 2dxbH1 LEU 152 HG 0.03 0.23 -0.17 -0.04 1.64 1.69 2dxbH1 LEU 152 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 2dxbH1 LEU 152 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.80 2dxbH1 PRO 153 HA 0.01 0.15 0.55 -0.51 4.44 4.64 2dxbH1 PRO 153 HB2 0.01 0.13 0.00 -0.04 2.28 2.38 2dxbH1 PRO 153 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 2dxbH1 PRO 153 HG2 0.02 0.06 -0.03 -0.04 2.03 2.04 2dxbH1 PRO 153 HG3 0.01 -0.01 0.01 -0.04 2.03 2.01 2dxbH1 PRO 153 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 2dxbH1 PRO 153 HD3 0.03 0.13 -0.02 -0.04 3.65 3.74 2dxbH1 PRO 154 HA 0.01 0.08 0.16 -0.51 4.44 4.18 2dxbH1 PRO 154 HB2 0.01 -0.05 0.01 -0.04 2.28 2.20 2dxbH1 PRO 154 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 2dxbH1 PRO 154 HG2 0.00 -0.06 0.07 -0.04 2.03 2.01 2dxbH1 PRO 154 HG3 0.01 0.35 0.03 -0.04 2.03 2.37 2dxbH1 PRO 154 HD2 0.01 0.03 0.15 -0.04 3.68 3.83 2dxbH1 PRO 154 HD3 0.01 0.09 0.19 -0.04 3.65 3.90 2dxbH1 LYS 155 H 0.01 0.44 0.28 -0.55 8.42 8.60 2dxbH1 LYS 155 HA 0.01 -0.03 0.44 -0.75 4.32 3.99 2dxbH1 LYS 155 HB2 0.01 -0.04 0.21 -0.04 1.87 2.01 2dxbH1 LYS 155 HB3 0.01 0.03 0.18 -0.04 1.79 1.97 2dxbH1 LYS 155 HG2 0.01 0.21 -0.04 -0.04 1.46 1.60 2dxbH1 LYS 155 HG3 0.01 -0.09 0.09 -0.04 1.46 1.42 2dxbH1 LYS 155 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2dxbH1 LYS 155 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 2dxbH1 LYS 155 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 2dxbH1 LYS 155 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 2dxbH1 ALA 156 H 0.01 0.03 0.12 -0.55 8.40 8.02 2dxbH1 ALA 156 HA 0.00 0.20 0.78 -0.75 4.34 4.57 2dxbH1 ALA 156 HB3 0.00 -0.03 0.11 -0.04 1.41 1.45 2dxbH1 LYS 157 H 0.00 0.08 0.05 -0.55 8.42 8.00 2dxbH1 LYS 157 HA 0.00 0.27 0.65 -0.75 4.32 4.48 2dxbH1 LYS 157 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 2dxbH1 LYS 157 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 2dxbH1 LYS 157 HG2 0.00 0.02 0.04 -0.04 1.46 1.47 2dxbH1 LYS 157 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 2dxbH1 LYS 157 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 2dxbH1 LYS 157 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2dxbH1 LYS 157 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2dxbH1 LYS 157 HE3 0.00 0.00 0.02 -0.04 2.99 2.97