============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 12 0.900 41.108 59.992 62.792 -99.200 -91.000 PHE 26 1.000 37.281 50.466 47.995 -99.200 -91.000 HIS 34 0.900 44.804 46.913 33.918 -99.200 -91.000 HIS 37 0.900 43.633 47.815 37.595 -99.200 -91.000 PHE 56 1.000 44.625 42.503 51.372 -99.200 -91.000 PHE 62 1.000 45.947 35.638 43.988 -99.200 -91.000 PHE 68 1.000 49.286 35.600 47.883 -99.200 -91.000 TYR 71 0.840 48.021 39.884 40.864 -99.200 -91.000 PHE 91 1.000 42.841 50.121 53.576 -99.200 -91.000 HIS 92 0.900 50.151 47.933 49.761 -99.200 -91.000 TYR 99 0.840 41.859 38.225 54.900 -99.200 -91.000 HIS 124 0.900 38.361 34.362 42.082 -99.200 -91.000 PHE 125 1.000 33.602 34.496 41.071 -99.200 -91.000 PHE 136 1.000 31.913 47.258 48.698 -99.200 -91.000 TYR 143 0.840 27.825 56.973 43.371 -99.200 -91.000 TYR 145 0.840 33.274 54.499 40.584 -99.200 -91.000 PHE 146 1.000 33.565 45.987 42.690 -99.200 -91.000 PHE 164 1.000 26.859 40.048 53.546 -99.200 -91.000 HIS 166 0.900 28.344 46.155 52.722 -99.200 -91.000 TYR 190 0.840 51.439 36.475 35.474 -99.200 -91.000 HIS 201 0.900 43.515 35.866 16.289 -99.200 -91.000 TYR 213 0.840 22.044 38.128 19.859 -99.200 -91.000 TYR 230 0.840 38.617 33.691 15.168 -99.200 -91.000 HIS 234 0.900 42.317 32.482 13.860 -99.200 -91.000 TYR 245 0.840 26.353 29.423 32.176 -99.200 -91.000 TYR 247 0.840 25.959 39.983 33.663 -99.200 -91.000 HIS 254 0.900 21.050 24.002 27.386 -99.200 -91.000 PHE 261 1.000 28.403 36.090 31.665 -99.200 -91.000 PHE 268 1.000 46.982 32.670 25.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x3fA1 THR 2 HA 0.02 0.12 0.27 -0.75 4.39 4.04 2x3fA1 THR 2 HB 0.01 -0.12 -0.01 -0.04 4.32 4.16 2x3fA1 THR 2 HG23 0.02 -0.01 -0.51 -0.04 1.22 0.67 2x3fA1 LYS 3 H 0.03 0.64 0.28 -0.55 8.42 8.81 2x3fA1 LYS 3 HA 0.02 0.04 0.17 -0.75 4.32 3.80 2x3fA1 LYS 3 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 2x3fA1 LYS 3 HB3 0.04 -0.02 0.17 -0.04 1.79 1.94 2x3fA1 LYS 3 HG2 0.03 -0.04 -0.11 -0.04 1.46 1.29 2x3fA1 LYS 3 HG3 0.04 0.02 -0.29 -0.04 1.46 1.18 2x3fA1 LYS 3 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2x3fA1 LYS 3 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2x3fA1 LYS 3 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 2x3fA1 LYS 3 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2x3fA1 LEU 4 H 0.03 0.18 0.20 -0.55 8.37 8.24 2x3fA1 LEU 4 HA 0.07 0.22 0.93 -0.75 4.35 4.81 2x3fA1 LEU 4 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 2x3fA1 LEU 4 HB3 0.04 -0.03 0.21 -0.04 1.64 1.81 2x3fA1 LEU 4 HG 0.09 -0.02 -0.26 -0.04 1.64 1.41 2x3fA1 LEU 4 HD13 0.02 0.05 -0.02 -0.04 0.93 0.93 2x3fA1 LEU 4 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 2x3fA1 ILE 5 H 0.14 0.78 0.30 -0.55 8.25 8.92 2x3fA1 ILE 5 HA 0.10 0.08 0.80 -0.75 4.18 4.40 2x3fA1 ILE 5 HB 0.25 0.01 0.08 -0.04 1.89 2.19 2x3fA1 ILE 5 HG12 0.09 0.09 -0.27 -0.04 1.49 1.36 2x3fA1 ILE 5 HG13 0.06 0.03 -0.13 -0.04 1.21 1.14 2x3fA1 ILE 5 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.86 2x3fA1 ILE 5 HD13 0.05 0.02 -0.17 -0.04 0.88 0.74 2x3fA1 THR 6 H 0.09 0.14 0.12 -0.55 8.28 8.09 2x3fA1 THR 6 HA 0.03 0.27 0.68 -0.75 4.39 4.61 2x3fA1 THR 6 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 2x3fA1 THR 6 HG23 0.11 0.05 -0.14 -0.04 1.22 1.20 2x3fA1 THR 7 H 0.14 0.14 -0.01 -0.55 8.28 8.00 2x3fA1 THR 7 HA 0.06 0.21 0.80 -0.75 4.39 4.71 2x3fA1 THR 7 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 2x3fA1 THR 7 HG23 0.03 0.04 -0.06 -0.04 1.22 1.18 2x3fA1 VAL 8 H 0.09 0.21 0.10 -0.55 8.24 8.09 2x3fA1 VAL 8 HA 0.16 0.12 0.44 -0.75 4.13 4.10 2x3fA1 VAL 8 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2x3fA1 VAL 8 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 2x3fA1 VAL 8 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 2x3fA1 LYS 9 H 0.03 0.09 -0.06 -0.55 8.42 7.92 2x3fA1 LYS 9 HA 0.01 0.15 0.39 -0.75 4.32 4.11 2x3fA1 LYS 9 HB2 0.02 0.05 0.10 -0.04 1.87 1.99 2x3fA1 LYS 9 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 2x3fA1 LYS 9 HG2 0.03 0.01 -0.23 -0.04 1.46 1.22 2x3fA1 LYS 9 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 2x3fA1 LYS 9 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2x3fA1 LYS 9 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2x3fA1 LYS 9 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 2x3fA1 LYS 9 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2x3fA1 GLU 10 H 0.03 0.04 -0.24 -0.55 8.60 7.88 2x3fA1 GLU 10 HA 0.02 0.11 0.49 -0.75 4.29 4.15 2x3fA1 GLU 10 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2x3fA1 GLU 10 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 2x3fA1 GLU 10 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 2x3fA1 GLU 10 HG3 -0.04 0.03 0.05 -0.04 2.34 2.33 2x3fA1 MET 11 H -0.01 0.35 -0.23 -0.55 8.47 8.03 2x3fA1 MET 11 HA -0.12 0.02 0.39 -0.75 4.52 4.07 2x3fA1 MET 11 HB2 -0.42 -0.03 0.04 -0.04 2.15 1.70 2x3fA1 MET 11 HB3 -0.46 0.11 0.09 -0.04 2.03 1.73 2x3fA1 MET 11 HG2 -1.47 -0.04 -0.14 -0.04 2.63 0.94 2x3fA1 MET 11 HG3 -0.47 0.12 -0.22 -0.04 2.56 1.94 2x3fA1 MET 11 HE3 -0.12 0.02 -0.04 -0.04 2.10 1.91 2x3fA1 GLN 12 H -0.08 0.49 -0.15 -0.55 8.47 8.18 2x3fA1 GLN 12 HA -0.10 0.21 0.42 -0.75 4.36 4.14 2x3fA1 GLN 12 HB2 -0.01 0.07 0.18 -0.04 2.15 2.34 2x3fA1 GLN 12 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.92 2x3fA1 GLN 12 HG2 -0.07 0.10 0.07 -0.04 2.40 2.46 2x3fA1 GLN 12 HG3 -0.09 0.07 0.06 -0.04 2.39 2.38 2x3fA1 GLN 12 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 2x3fA1 GLN 12 HE22 -0.04 0.08 -0.05 -0.04 7.69 7.65 2x3fA1 HIS 13 H 0.08 0.44 -0.12 -0.55 8.41 8.28 2x3fA1 HIS 13 HA -0.03 0.01 0.39 -0.75 4.63 4.25 2x3fA1 HIS 13 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 2x3fA1 HIS 13 HB3 -0.02 0.06 0.14 -0.04 3.20 3.33 2x3fA1 HIS 13 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2x3fA1 HIS 13 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2x3fA1 ILE 14 H 0.06 0.53 -0.19 -0.55 8.25 8.11 2x3fA1 ILE 14 HA 0.07 -0.01 0.39 -0.75 4.18 3.88 2x3fA1 ILE 14 HB -0.02 0.13 0.15 -0.04 1.89 2.12 2x3fA1 ILE 14 HG12 0.04 -0.02 0.00 -0.04 1.49 1.47 2x3fA1 ILE 14 HG13 0.06 -0.02 0.04 -0.04 1.21 1.25 2x3fA1 ILE 14 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 2x3fA1 ILE 14 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 2x3fA1 VAL 15 H -0.06 0.52 -0.14 -0.55 8.24 8.01 2x3fA1 VAL 15 HA -0.05 0.01 0.40 -0.75 4.13 3.74 2x3fA1 VAL 15 HB -0.09 0.09 0.19 -0.04 2.12 2.28 2x3fA1 VAL 15 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.60 2x3fA1 VAL 15 HG23 -0.13 0.02 0.06 -0.04 0.95 0.86 2x3fA1 LYS 16 H -0.08 0.66 -0.01 -0.55 8.42 8.43 2x3fA1 LYS 16 HA -0.07 0.01 0.44 -0.75 4.32 3.95 2x3fA1 LYS 16 HB2 -0.10 0.06 0.13 -0.04 1.87 1.92 2x3fA1 LYS 16 HB3 -0.18 0.08 0.13 -0.04 1.79 1.78 2x3fA1 LYS 16 HG2 -0.10 -0.03 -0.10 -0.04 1.46 1.20 2x3fA1 LYS 16 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 2x3fA1 LYS 16 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 2x3fA1 LYS 16 HD3 -0.19 0.00 -0.02 -0.04 1.68 1.43 2x3fA1 LYS 16 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.82 2x3fA1 LYS 16 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2x3fA1 ALA 17 H -0.09 0.51 -0.22 -0.55 8.40 8.04 2x3fA1 ALA 17 HA -0.06 -0.01 0.50 -0.75 4.34 4.02 2x3fA1 ALA 17 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 2x3fA1 ALA 18 H -0.03 0.55 -0.10 -0.55 8.40 8.27 2x3fA1 ALA 18 HA -0.01 -0.04 0.48 -0.75 4.34 4.02 2x3fA1 ALA 18 HB3 -0.01 0.07 0.11 -0.04 1.41 1.54 2x3fA1 LYS 19 H -0.03 0.57 -0.06 -0.55 8.42 8.34 2x3fA1 LYS 19 HA -0.02 0.03 0.39 -0.75 4.32 3.96 2x3fA1 LYS 19 HB2 -0.04 0.09 0.18 -0.04 1.87 2.07 2x3fA1 LYS 19 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 2x3fA1 LYS 19 HG2 -0.04 0.23 0.06 -0.04 1.46 1.67 2x3fA1 LYS 19 HG3 -0.04 -0.06 0.01 -0.04 1.46 1.32 2x3fA1 LYS 19 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.57 2x3fA1 LYS 19 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 2x3fA1 LYS 19 HE2 -0.04 0.05 0.02 -0.04 2.99 2.98 2x3fA1 LYS 19 HE3 -0.04 -0.09 0.01 -0.04 2.99 2.83 2x3fA1 ARG 20 H -0.03 0.46 -0.15 -0.55 8.46 8.19 2x3fA1 ARG 20 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 2x3fA1 ARG 20 HB2 -0.04 0.00 0.15 -0.04 1.90 1.97 2x3fA1 ARG 20 HB3 -0.03 0.16 0.15 -0.04 1.80 2.04 2x3fA1 ARG 20 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.55 2x3fA1 ARG 20 HG3 -0.02 0.01 -0.12 -0.04 1.67 1.51 2x3fA1 ARG 20 HD2 -0.02 0.02 0.11 -0.04 3.22 3.29 2x3fA1 ARG 20 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 2x3fA1 SER 21 H -0.01 0.36 -0.37 -0.55 8.46 7.89 2x3fA1 SER 21 HA -0.00 0.12 0.80 -0.75 4.49 4.64 2x3fA1 SER 21 HB2 0.00 -0.07 0.13 -0.04 3.95 3.97 2x3fA1 SER 21 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 2x3fA1 GLY 22 H -0.01 0.49 -0.21 -0.55 8.43 8.16 2x3fA1 GLY 22 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2x3fA1 GLY 22 HA3 0.00 -0.00 0.52 -0.51 4.01 4.02 2x3fA1 THR 23 H 0.00 0.55 -0.02 -0.55 8.28 8.25 2x3fA1 THR 23 HA 0.01 0.06 0.67 -0.75 4.39 4.37 2x3fA1 THR 23 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 2x3fA1 THR 23 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 2x3fA1 THR 24 H 0.03 0.12 0.23 -0.55 8.28 8.12 2x3fA1 THR 24 HA 0.04 0.13 0.50 -0.75 4.39 4.31 2x3fA1 THR 24 HB 0.11 0.01 0.08 -0.04 4.32 4.47 2x3fA1 THR 24 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 2x3fA1 ILE 25 H 0.06 0.12 0.26 -0.55 8.25 8.14 2x3fA1 ILE 25 HA 0.07 0.31 1.03 -0.75 4.18 4.83 2x3fA1 ILE 25 HB 0.02 -0.13 0.19 -0.04 1.89 1.93 2x3fA1 ILE 25 HG12 0.01 -0.03 -0.15 -0.04 1.49 1.27 2x3fA1 ILE 25 HG13 0.02 0.06 -0.35 -0.04 1.21 0.90 2x3fA1 ILE 25 HG23 0.05 0.02 -0.24 -0.04 0.93 0.71 2x3fA1 ILE 25 HD13 -0.03 0.06 -0.00 -0.04 0.88 0.87 2x3fA1 GLY 26 H 0.13 0.71 0.38 -0.55 8.43 9.10 2x3fA1 GLY 26 HA2 0.32 0.21 1.02 -0.51 4.01 5.06 2x3fA1 GLY 26 HA3 0.28 0.02 0.38 -0.51 4.01 4.18 2x3fA1 PHE 27 H 0.40 0.47 0.32 -0.55 8.34 8.98 2x3fA1 PHE 27 HA 0.10 0.32 1.08 -0.75 4.62 5.37 2x3fA1 PHE 27 HB2 0.08 0.04 -0.23 -0.04 3.15 2.99 2x3fA1 PHE 27 HB3 0.09 0.03 0.07 -0.04 3.06 3.22 2x3fA1 PHE 27 HD2 0.21 0.07 -0.10 -0.04 7.28 7.42 2x3fA1 PHE 27 HE2 0.21 -0.05 -0.16 -0.04 7.38 7.34 2x3fA1 PHE 27 HZ 0.15 -0.04 -0.07 -0.04 7.32 7.31 2x3fA1 ILE 28 H -0.15 0.64 0.33 -0.55 8.25 8.52 2x3fA1 ILE 28 HA -0.32 0.25 1.03 -0.75 4.18 4.40 2x3fA1 ILE 28 HB -0.11 -0.05 0.18 -0.04 1.89 1.87 2x3fA1 ILE 28 HG12 -0.12 -0.07 -0.30 -0.04 1.49 0.95 2x3fA1 ILE 28 HG13 0.00 0.07 -0.25 -0.04 1.21 0.99 2x3fA1 ILE 28 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.70 2x3fA1 ILE 28 HD13 -0.05 0.00 -0.27 -0.04 0.88 0.53 2x3fA1 PRO 29 HA -0.29 0.01 0.78 -0.51 4.44 4.43 2x3fA1 PRO 29 HB2 -0.07 -0.00 -0.01 -0.04 2.28 2.15 2x3fA1 PRO 29 HB3 -0.11 0.03 0.05 -0.04 2.02 1.94 2x3fA1 PRO 29 HG2 -0.70 -0.01 0.11 -0.04 2.03 1.39 2x3fA1 PRO 29 HG3 -0.22 0.04 0.00 -0.04 2.03 1.81 2x3fA1 PRO 29 HD2 -0.77 0.38 0.32 -0.04 3.68 3.57 2x3fA1 PRO 29 HD3 -0.96 0.13 -0.11 -0.04 3.65 2.68 2x3fA1 THR 30 H -0.03 0.46 0.32 -0.55 8.28 8.48 2x3fA1 THR 30 HA -0.02 0.14 0.77 -0.75 4.39 4.53 2x3fA1 THR 30 HB -0.34 -0.09 0.15 -0.04 4.32 3.99 2x3fA1 THR 30 HG23 -0.18 0.07 -0.25 -0.04 1.22 0.82 2x3fA1 MET 31 H 0.03 0.16 0.12 -0.55 8.47 8.23 2x3fA1 MET 31 HA 0.05 0.11 0.64 -0.75 4.52 4.56 2x3fA1 MET 31 HB2 0.03 0.00 0.08 -0.04 2.15 2.23 2x3fA1 MET 31 HB3 -0.14 -0.01 0.12 -0.04 2.03 1.96 2x3fA1 MET 31 HG2 0.04 0.28 -0.06 -0.04 2.63 2.86 2x3fA1 MET 31 HG3 0.03 -0.05 -0.06 -0.04 2.56 2.44 2x3fA1 MET 31 HE3 -0.35 0.01 -0.02 -0.04 2.10 1.70 2x3fA1 GLY 32 H -0.10 0.04 -0.20 -0.55 8.43 7.63 2x3fA1 GLY 32 HA2 -0.11 0.02 0.20 -0.51 4.01 3.61 2x3fA1 GLY 32 HA3 0.00 0.09 0.40 -0.51 4.01 3.99 2x3fA1 ALA 33 H -0.04 0.03 0.05 -0.55 8.40 7.90 2x3fA1 ALA 33 HA -0.04 -0.00 0.25 -0.75 4.34 3.79 2x3fA1 ALA 33 HB3 -0.07 0.08 0.04 -0.04 1.41 1.42 2x3fA1 LEU 34 H -0.07 0.02 -0.08 -0.55 8.37 7.69 2x3fA1 LEU 34 HA -0.16 0.05 0.11 -0.75 4.35 3.59 2x3fA1 LEU 34 HB2 -0.06 0.03 0.01 -0.04 1.64 1.57 2x3fA1 LEU 34 HB3 -0.07 0.04 -0.05 -0.04 1.64 1.51 2x3fA1 LEU 34 HG -0.15 -0.14 -0.07 -0.04 1.64 1.24 2x3fA1 LEU 34 HD13 -0.10 0.06 -0.08 -0.04 0.93 0.76 2x3fA1 LEU 34 HD23 -0.58 0.04 -0.17 -0.04 0.89 0.13 2x3fA1 HIS 35 H 0.03 0.06 0.18 -0.55 8.41 8.14 2x3fA1 HIS 35 HA 0.03 0.28 0.68 -0.75 4.63 4.87 2x3fA1 HIS 35 HB2 -0.02 -0.10 0.12 -0.04 3.26 3.23 2x3fA1 HIS 35 HB3 0.01 0.20 -0.10 -0.04 3.20 3.27 2x3fA1 HIS 35 HD2 0.02 0.18 -0.32 -0.04 6.97 6.81 2x3fA1 HIS 35 HE1 -0.48 0.08 -0.09 -0.04 7.75 7.21 2x3fA1 ASP 36 H 0.13 0.23 0.10 -0.55 8.40 8.31 2x3fA1 ASP 36 HA 0.05 0.11 0.21 -0.75 4.63 4.26 2x3fA1 ASP 36 HB2 0.02 -0.01 0.03 -0.04 2.71 2.70 2x3fA1 ASP 36 HB3 0.01 0.09 0.01 -0.04 2.70 2.77 2x3fA1 GLY 37 H 0.35 0.02 -0.34 -0.55 8.43 7.92 2x3fA1 GLY 37 HA2 0.01 0.14 0.54 -0.51 4.01 4.20 2x3fA1 GLY 37 HA3 0.06 0.04 0.27 -0.51 4.01 3.87 2x3fA1 HIS 38 H -0.27 0.09 -0.09 -0.55 8.41 7.60 2x3fA1 HIS 38 HA -0.05 0.10 0.42 -0.75 4.63 4.34 2x3fA1 HIS 38 HB2 -0.15 0.08 0.09 -0.04 3.26 3.24 2x3fA1 HIS 38 HB3 -0.11 0.08 -0.02 -0.04 3.20 3.10 2x3fA1 HIS 38 HD2 -0.09 0.11 -0.00 -0.04 6.97 6.94 2x3fA1 HIS 38 HE1 -0.49 0.16 -0.02 -0.04 7.75 7.35 2x3fA1 LEU 39 H 0.06 0.33 -0.19 -0.55 8.37 8.03 2x3fA1 LEU 39 HA -0.00 0.06 0.29 -0.75 4.35 3.95 2x3fA1 LEU 39 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.58 2x3fA1 LEU 39 HB3 -0.00 0.09 -0.04 -0.04 1.64 1.64 2x3fA1 LEU 39 HG 0.03 0.01 -0.21 -0.04 1.64 1.42 2x3fA1 LEU 39 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 2x3fA1 LEU 39 HD23 -0.01 0.00 -0.25 -0.04 0.89 0.59 2x3fA1 THR 40 H 0.01 0.37 -0.42 -0.55 8.28 7.69 2x3fA1 THR 40 HA -0.02 0.07 0.48 -0.75 4.39 4.17 2x3fA1 THR 40 HB -0.00 0.11 0.16 -0.04 4.32 4.54 2x3fA1 THR 40 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 2x3fA1 MET 41 H -0.02 0.31 -0.21 -0.55 8.47 8.00 2x3fA1 MET 41 HA -0.12 0.04 0.44 -0.75 4.52 4.13 2x3fA1 MET 41 HB2 -0.03 0.13 0.13 -0.04 2.15 2.34 2x3fA1 MET 41 HB3 -0.05 -0.01 -0.04 -0.04 2.03 1.89 2x3fA1 MET 41 HG2 0.06 -0.02 -0.07 -0.04 2.63 2.56 2x3fA1 MET 41 HG3 0.02 0.11 0.02 -0.04 2.56 2.67 2x3fA1 MET 41 HE3 0.05 0.00 -0.07 -0.04 2.10 2.04 2x3fA1 VAL 42 H -0.07 0.45 -0.15 -0.55 8.24 7.92 2x3fA1 VAL 42 HA -0.14 0.00 0.27 -0.75 4.13 3.51 2x3fA1 VAL 42 HB -0.04 0.04 0.07 -0.04 2.12 2.15 2x3fA1 VAL 42 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 2x3fA1 VAL 42 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.82 2x3fA1 ARG 43 H -0.08 0.57 -0.24 -0.55 8.46 8.16 2x3fA1 ARG 43 HA -0.06 0.13 0.36 -0.75 4.34 4.01 2x3fA1 ARG 43 HB2 -0.04 0.02 0.12 -0.04 1.90 1.96 2x3fA1 ARG 43 HB3 -0.05 0.06 0.17 -0.04 1.80 1.93 2x3fA1 ARG 43 HG2 -0.04 -0.02 -0.13 -0.04 1.67 1.44 2x3fA1 ARG 43 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 2x3fA1 ARG 43 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2x3fA1 ARG 43 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2x3fA1 GLU 44 H -0.15 0.40 -0.22 -0.55 8.60 8.08 2x3fA1 GLU 44 HA -0.09 0.03 0.35 -0.75 4.29 3.83 2x3fA1 GLU 44 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.03 2x3fA1 GLU 44 HB3 -0.24 0.06 0.13 -0.04 1.99 1.90 2x3fA1 GLU 44 HG2 -0.03 0.01 -0.28 -0.04 2.34 2.00 2x3fA1 GLU 44 HG3 -0.03 -0.00 -0.04 -0.04 2.34 2.23 2x3fA1 SER 45 H -0.51 0.55 -0.12 -0.55 8.46 7.83 2x3fA1 SER 45 HA -0.20 -0.03 0.44 -0.75 4.49 3.94 2x3fA1 SER 45 HB2 -0.78 -0.04 -0.01 -0.04 3.95 3.08 2x3fA1 SER 45 HB3 -0.24 0.14 0.04 -0.04 3.93 3.83 2x3fA1 VAL 46 H -0.11 0.60 -0.20 -0.55 8.24 7.98 2x3fA1 VAL 46 HA -0.02 0.06 0.32 -0.75 4.13 3.74 2x3fA1 VAL 46 HB -0.04 0.06 0.08 -0.04 2.12 2.17 2x3fA1 VAL 46 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.88 2x3fA1 VAL 46 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 2x3fA1 SER 47 H -0.06 0.35 -0.28 -0.55 8.46 7.92 2x3fA1 SER 47 HA -0.02 0.03 0.50 -0.75 4.49 4.25 2x3fA1 SER 47 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2x3fA1 SER 47 HB3 -0.05 0.12 0.15 -0.04 3.93 4.11 2x3fA1 THR 48 H -0.04 0.29 -0.21 -0.55 8.28 7.77 2x3fA1 THR 48 HA -0.03 0.06 0.44 -0.75 4.39 4.10 2x3fA1 THR 48 HB -0.03 0.01 0.07 -0.04 4.32 4.34 2x3fA1 THR 48 HG23 -0.26 -0.04 -0.14 -0.04 1.22 0.74 2x3fA1 ASN 49 H 0.01 0.62 0.02 -0.55 8.53 8.64 2x3fA1 ASN 49 HA 0.06 0.08 0.74 -0.75 4.76 4.89 2x3fA1 ASN 49 HB2 0.08 0.10 -0.09 -0.04 2.88 2.94 2x3fA1 ASN 49 HB3 0.11 -0.09 -0.30 -0.04 2.79 2.47 2x3fA1 ASN 49 HD21 0.43 -0.03 -0.18 -0.04 7.03 7.21 2x3fA1 ASN 49 HD22 0.22 -0.04 -0.22 -0.04 7.74 7.67 2x3fA1 ASP 50 H 0.05 0.00 0.17 -0.55 8.40 8.07 2x3fA1 ASP 50 HA 0.02 0.11 0.49 -0.75 4.63 4.50 2x3fA1 ASP 50 HB2 0.03 0.04 0.24 -0.04 2.71 2.98 2x3fA1 ASP 50 HB3 0.02 0.00 0.06 -0.04 2.70 2.74 2x3fA1 ILE 51 H 0.04 0.59 0.20 -0.55 8.25 8.53 2x3fA1 ILE 51 HA 0.03 0.25 0.73 -0.75 4.18 4.44 2x3fA1 ILE 51 HB 0.03 -0.09 0.08 -0.04 1.89 1.87 2x3fA1 ILE 51 HG12 0.03 0.13 -0.08 -0.04 1.49 1.53 2x3fA1 ILE 51 HG13 0.04 -0.10 -0.19 -0.04 1.21 0.93 2x3fA1 ILE 51 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2x3fA1 ILE 51 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.73 2x3fA1 THR 52 H 0.04 0.18 0.18 -0.55 8.28 8.13 2x3fA1 THR 52 HA 0.09 0.23 0.95 -0.75 4.39 4.91 2x3fA1 THR 52 HB 0.02 0.02 0.06 -0.04 4.32 4.37 2x3fA1 THR 52 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.93 2x3fA1 VAL 53 H 0.17 0.77 0.34 -0.55 8.24 8.97 2x3fA1 VAL 53 HA 0.12 0.19 0.99 -0.75 4.13 4.69 2x3fA1 VAL 53 HB 0.28 0.02 0.13 -0.04 2.12 2.51 2x3fA1 VAL 53 HG13 0.20 -0.03 -0.22 -0.04 0.97 0.87 2x3fA1 VAL 53 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 2x3fA1 VAL 54 H 0.13 0.76 0.34 -0.55 8.24 8.92 2x3fA1 VAL 54 HA 0.04 0.21 1.06 -0.75 4.13 4.68 2x3fA1 VAL 54 HB 0.03 -0.02 0.14 -0.04 2.12 2.24 2x3fA1 VAL 54 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 2x3fA1 VAL 54 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 2x3fA1 SER 55 H 0.10 0.34 0.19 -0.55 8.46 8.54 2x3fA1 SER 55 HA 0.26 0.28 1.09 -0.75 4.49 5.37 2x3fA1 SER 55 HB2 0.28 0.09 0.06 -0.04 3.95 4.34 2x3fA1 SER 55 HB3 0.68 -0.02 0.05 -0.04 3.93 4.60 2x3fA1 VAL 56 H 0.13 0.74 0.20 -0.55 8.24 8.76 2x3fA1 VAL 56 HA 0.06 0.07 0.56 -0.75 4.13 4.07 2x3fA1 VAL 56 HB 0.02 0.04 0.07 -0.04 2.12 2.21 2x3fA1 VAL 56 HG13 0.01 -0.04 -0.26 -0.04 0.97 0.64 2x3fA1 VAL 56 HG23 -0.05 -0.02 -0.24 -0.04 0.95 0.60 2x3fA1 PHE 57 H 0.17 0.49 0.08 -0.55 8.34 8.52 2x3fA1 PHE 57 HA 0.03 0.11 0.68 -0.75 4.62 4.68 2x3fA1 PHE 57 HB2 -0.07 0.08 -0.19 -0.04 3.15 2.93 2x3fA1 PHE 57 HB3 0.03 -0.02 0.01 -0.04 3.06 3.04 2x3fA1 PHE 57 HD2 -0.03 0.07 -0.08 -0.04 7.28 7.20 2x3fA1 PHE 57 HE2 0.05 -0.08 -0.23 -0.04 7.38 7.09 2x3fA1 PHE 57 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.32 2x3fA1 VAL 58 H -0.26 0.19 0.05 -0.55 8.24 7.66 2x3fA1 VAL 58 HA -0.11 0.04 0.63 -0.75 4.13 3.94 2x3fA1 VAL 58 HB -0.26 -0.02 0.16 -0.04 2.12 1.97 2x3fA1 VAL 58 HG13 -0.38 0.02 -0.08 -0.04 0.97 0.49 2x3fA1 VAL 58 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 2x3fA1 ASN 59 H 0.07 0.16 0.13 -0.55 8.53 8.35 2x3fA1 ASN 59 HA -0.20 0.15 0.27 -0.75 4.76 4.23 2x3fA1 ASN 59 HB2 0.26 0.11 -0.00 -0.04 2.88 3.21 2x3fA1 ASN 59 HB3 0.13 -0.04 0.14 -0.04 2.79 2.99 2x3fA1 ASN 59 HD21 0.13 0.27 -0.14 -0.04 7.03 7.24 2x3fA1 ASN 59 HD22 0.09 -0.02 -0.15 -0.04 7.74 7.62 2x3fA1 PRO 60 HA -0.30 0.05 0.26 -0.51 4.44 3.94 2x3fA1 PRO 60 HB2 -0.32 0.07 -0.01 -0.04 2.28 1.97 2x3fA1 PRO 60 HB3 -0.84 0.02 0.10 -0.04 2.02 1.26 2x3fA1 PRO 60 HG2 -0.04 0.05 0.09 -0.04 2.03 2.10 2x3fA1 PRO 60 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 2x3fA1 PRO 60 HD2 0.25 0.05 0.22 -0.04 3.68 4.16 2x3fA1 PRO 60 HD3 -0.04 0.40 0.36 -0.04 3.65 4.32 2x3fA1 LEU 61 H -0.00 0.09 -0.28 -0.55 8.37 7.62 2x3fA1 LEU 61 HA -0.10 0.15 0.33 -0.75 4.35 3.97 2x3fA1 LEU 61 HB2 -0.01 0.00 0.03 -0.04 1.64 1.63 2x3fA1 LEU 61 HB3 -0.08 0.02 0.10 -0.04 1.64 1.64 2x3fA1 LEU 61 HG -0.49 -0.04 0.02 -0.04 1.64 1.09 2x3fA1 LEU 61 HD13 -0.26 0.01 0.01 -0.04 0.93 0.65 2x3fA1 LEU 61 HD23 -0.33 0.01 -0.04 -0.04 0.89 0.49 2x3fA1 GLN 62 H 0.07 0.32 -0.34 -0.55 8.47 7.97 2x3fA1 GLN 62 HA -0.11 0.23 0.86 -0.75 4.36 4.58 2x3fA1 GLN 62 HB2 -0.45 -0.03 0.14 -0.04 2.15 1.77 2x3fA1 GLN 62 HB3 -0.17 -0.10 -0.13 -0.04 2.02 1.58 2x3fA1 GLN 62 HG2 -0.02 0.25 0.03 -0.04 2.40 2.62 2x3fA1 GLN 62 HG3 -0.39 -0.03 -0.15 -0.04 2.39 1.78 2x3fA1 GLN 62 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2x3fA1 GLN 62 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.53 2x3fA1 PHE 63 H 0.22 0.40 -0.24 -0.55 8.34 8.16 2x3fA1 PHE 63 HA 0.06 0.03 0.81 -0.75 4.62 4.77 2x3fA1 PHE 63 HB2 -0.05 0.15 0.11 -0.04 3.15 3.32 2x3fA1 PHE 63 HB3 0.08 -0.06 -0.04 -0.04 3.06 3.00 2x3fA1 PHE 63 HD2 0.12 -0.01 -0.10 -0.04 7.28 7.26 2x3fA1 PHE 63 HE2 0.06 -0.06 -0.19 -0.04 7.38 7.15 2x3fA1 PHE 63 HZ -0.73 0.00 -0.07 -0.04 7.32 6.48 2x3fA1 GLY 64 H 0.10 0.04 0.06 -0.55 8.43 8.08 2x3fA1 GLY 64 HA2 0.03 0.23 0.68 -0.51 4.01 4.44 2x3fA1 GLY 64 HA3 0.03 0.11 0.28 -0.51 4.01 3.91 2x3fA1 PRO 65 HA 0.03 0.01 0.51 -0.51 4.44 4.48 2x3fA1 PRO 65 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2x3fA1 PRO 65 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2x3fA1 PRO 65 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2x3fA1 PRO 65 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2x3fA1 PRO 65 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 2x3fA1 PRO 65 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2x3fA1 ASN 66 H 0.03 0.11 0.20 -0.55 8.53 8.32 2x3fA1 ASN 66 HA 0.03 0.02 0.38 -0.75 4.76 4.44 2x3fA1 ASN 66 HB2 0.02 0.18 -0.14 -0.04 2.88 2.90 2x3fA1 ASN 66 HB3 0.02 0.00 0.20 -0.04 2.79 2.98 2x3fA1 ASN 66 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 2x3fA1 ASN 66 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2x3fA1 GLU 67 H 0.10 0.24 -0.55 -0.55 8.60 7.84 2x3fA1 GLU 67 HA 0.11 0.22 0.77 -0.75 4.29 4.63 2x3fA1 GLU 67 HB2 0.23 0.06 0.06 -0.04 2.09 2.40 2x3fA1 GLU 67 HB3 0.23 -0.16 0.18 -0.04 1.99 2.20 2x3fA1 GLU 67 HG2 0.05 0.08 -0.03 -0.04 2.34 2.40 2x3fA1 GLU 67 HG3 0.06 0.19 -0.26 -0.04 2.34 2.29 2x3fA1 ASP 68 H 0.41 0.15 0.05 -0.55 8.40 8.46 2x3fA1 ASP 68 HA 0.11 0.22 0.58 -0.75 4.63 4.79 2x3fA1 ASP 68 HB2 0.16 -0.03 0.07 -0.04 2.71 2.87 2x3fA1 ASP 68 HB3 0.14 0.13 -0.07 -0.04 2.70 2.86 2x3fA1 PHE 69 H 0.18 0.25 -0.21 -0.55 8.34 8.00 2x3fA1 PHE 69 HA -1.16 0.07 0.25 -0.75 4.62 3.03 2x3fA1 PHE 69 HB2 -0.57 0.03 0.03 -0.04 3.15 2.60 2x3fA1 PHE 69 HB3 -0.23 -0.00 0.04 -0.04 3.06 2.82 2x3fA1 PHE 69 HD2 -0.93 -0.02 -0.17 -0.04 7.28 6.12 2x3fA1 PHE 69 HE2 -0.20 0.03 -0.21 -0.04 7.38 6.95 2x3fA1 PHE 69 HZ -0.16 -0.00 0.00 -0.04 7.32 7.12 2x3fA1 ASP 70 H 0.03 0.09 -0.11 -0.55 8.40 7.87 2x3fA1 ASP 70 HA -0.20 0.12 0.45 -0.75 4.63 4.25 2x3fA1 ASP 70 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 2x3fA1 ASP 70 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 2x3fA1 ALA 71 H -0.02 -0.00 -0.33 -0.55 8.40 7.51 2x3fA1 ALA 71 HA -0.03 0.11 0.46 -0.75 4.34 4.13 2x3fA1 ALA 71 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 2x3fA1 TYR 72 H 0.03 0.19 -0.48 -0.55 8.29 7.48 2x3fA1 TYR 72 HA 0.18 -0.05 0.20 -0.75 4.56 4.14 2x3fA1 TYR 72 HB2 -0.14 0.05 0.09 -0.04 3.06 3.02 2x3fA1 TYR 72 HB3 -0.21 0.01 0.01 -0.04 2.98 2.74 2x3fA1 TYR 72 HD2 0.18 0.04 -0.11 -0.04 7.15 7.22 2x3fA1 TYR 72 HE2 0.10 0.04 -0.10 -0.04 6.85 6.84 2x3fA1 PRO 73 HA -0.05 0.08 0.46 -0.51 4.44 4.42 2x3fA1 PRO 73 HB2 -0.13 -0.10 -0.01 -0.04 2.28 2.00 2x3fA1 PRO 73 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 2x3fA1 PRO 73 HG2 -0.44 -0.04 0.07 -0.04 2.03 1.58 2x3fA1 PRO 73 HG3 -0.32 0.07 0.08 -0.04 2.03 1.81 2x3fA1 PRO 73 HD2 -1.50 0.00 0.11 -0.04 3.68 2.25 2x3fA1 PRO 73 HD3 -0.28 0.13 0.12 -0.04 3.65 3.58 2x3fA1 ARG 74 H -0.03 0.26 0.23 -0.55 8.46 8.38 2x3fA1 ARG 74 HA 0.01 0.06 0.79 -0.75 4.34 4.45 2x3fA1 ARG 74 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 2x3fA1 ARG 74 HB3 0.00 -0.12 0.04 -0.04 1.80 1.69 2x3fA1 ARG 74 HG2 0.02 -0.08 -0.02 -0.04 1.67 1.55 2x3fA1 ARG 74 HG3 0.02 0.25 -0.51 -0.04 1.67 1.39 2x3fA1 ARG 74 HD2 -0.08 0.13 -0.02 -0.04 3.22 3.21 2x3fA1 ARG 74 HD3 -0.04 -0.10 0.00 -0.04 3.22 3.04 2x3fA1 GLN 75 H -0.03 0.12 0.01 -0.55 8.47 8.02 2x3fA1 GLN 75 HA -0.03 0.16 0.63 -0.75 4.36 4.37 2x3fA1 GLN 75 HB2 -0.03 -0.07 0.17 -0.04 2.15 2.18 2x3fA1 GLN 75 HB3 -0.03 0.25 -0.09 -0.04 2.02 2.11 2x3fA1 GLN 75 HG2 -0.04 0.03 -0.25 -0.04 2.40 2.10 2x3fA1 GLN 75 HG3 -0.04 -0.15 0.07 -0.04 2.39 2.23 2x3fA1 GLN 75 HE21 -0.02 0.17 -0.07 -0.04 6.97 7.00 2x3fA1 GLN 75 HE22 -0.03 -0.18 -0.03 -0.04 7.69 7.41 2x3fA1 ILE 76 H -0.06 0.28 0.11 -0.55 8.25 8.03 2x3fA1 ILE 76 HA -0.15 0.04 0.25 -0.75 4.18 3.57 2x3fA1 ILE 76 HB -0.27 0.04 0.11 -0.04 1.89 1.72 2x3fA1 ILE 76 HG12 -0.50 0.10 -0.03 -0.04 1.49 1.02 2x3fA1 ILE 76 HG13 -0.20 0.01 -0.13 -0.04 1.21 0.85 2x3fA1 ILE 76 HG23 -0.06 0.03 0.04 -0.04 0.93 0.90 2x3fA1 ILE 76 HD13 -0.51 0.00 -0.01 -0.04 0.88 0.32 2x3fA1 ASP 77 H -0.05 0.10 -0.07 -0.55 8.40 7.84 2x3fA1 ASP 77 HA -0.04 0.15 0.45 -0.75 4.63 4.44 2x3fA1 ASP 77 HB2 -0.02 -0.05 0.06 -0.04 2.71 2.65 2x3fA1 ASP 77 HB3 -0.02 0.09 -0.02 -0.04 2.70 2.71 2x3fA1 LYS 78 H -0.03 0.07 -0.20 -0.55 8.42 7.70 2x3fA1 LYS 78 HA -0.02 0.11 0.48 -0.75 4.32 4.14 2x3fA1 LYS 78 HB2 -0.02 0.00 0.09 -0.04 1.87 1.91 2x3fA1 LYS 78 HB3 -0.03 0.06 0.13 -0.04 1.79 1.91 2x3fA1 LYS 78 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.42 2x3fA1 LYS 78 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.25 2x3fA1 LYS 78 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 2x3fA1 LYS 78 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2x3fA1 LYS 78 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2x3fA1 LYS 78 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2x3fA1 ASP 79 H -0.05 0.57 -0.03 -0.55 8.40 8.34 2x3fA1 ASP 79 HA -0.05 -0.02 0.42 -0.75 4.63 4.23 2x3fA1 ASP 79 HB2 -0.09 0.12 0.12 -0.04 2.71 2.82 2x3fA1 ASP 79 HB3 -0.08 0.02 -0.04 -0.04 2.70 2.56 2x3fA1 LEU 80 H -0.06 0.64 -0.13 -0.55 8.37 8.28 2x3fA1 LEU 80 HA -0.03 0.01 0.33 -0.75 4.35 3.91 2x3fA1 LEU 80 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 2x3fA1 LEU 80 HB3 -0.03 0.07 0.15 -0.04 1.64 1.78 2x3fA1 LEU 80 HG -0.01 0.03 -0.22 -0.04 1.64 1.40 2x3fA1 LEU 80 HD13 0.00 0.05 -0.20 -0.04 0.93 0.75 2x3fA1 LEU 80 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2x3fA1 GLU 81 H -0.02 0.44 -0.20 -0.55 8.60 8.27 2x3fA1 GLU 81 HA -0.01 0.08 0.45 -0.75 4.29 4.06 2x3fA1 GLU 81 HB2 -0.01 0.06 0.14 -0.04 2.09 2.23 2x3fA1 GLU 81 HB3 -0.02 0.04 0.17 -0.04 1.99 2.14 2x3fA1 GLU 81 HG2 -0.01 -0.02 -0.13 -0.04 2.34 2.14 2x3fA1 GLU 81 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2x3fA1 LEU 82 H -0.02 0.60 -0.08 -0.55 8.37 8.32 2x3fA1 LEU 82 HA -0.01 0.02 0.32 -0.75 4.35 3.93 2x3fA1 LEU 82 HB2 -0.02 0.07 0.13 -0.04 1.64 1.77 2x3fA1 LEU 82 HB3 -0.01 -0.08 -0.10 -0.04 1.64 1.40 2x3fA1 LEU 82 HG -0.01 0.16 0.03 -0.04 1.64 1.78 2x3fA1 LEU 82 HD13 -0.01 -0.07 -0.13 -0.04 0.93 0.69 2x3fA1 LEU 82 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 2x3fA1 VAL 83 H -0.02 0.51 -0.18 -0.55 8.24 8.00 2x3fA1 VAL 83 HA -0.02 0.03 0.44 -0.75 4.13 3.84 2x3fA1 VAL 83 HB -0.01 -0.04 -0.04 -0.04 2.12 1.99 2x3fA1 VAL 83 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 2x3fA1 VAL 83 HG23 -0.01 0.06 -0.16 -0.04 0.95 0.80 2x3fA1 SER 84 H -0.01 0.44 -0.29 -0.55 8.46 8.05 2x3fA1 SER 84 HA -0.00 0.16 0.48 -0.75 4.49 4.37 2x3fA1 SER 84 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 2x3fA1 SER 84 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 2x3fA1 GLU 85 H -0.01 0.47 -0.20 -0.55 8.60 8.32 2x3fA1 GLU 85 HA -0.01 0.03 0.33 -0.75 4.29 3.89 2x3fA1 GLU 85 HB2 -0.01 0.13 0.10 -0.04 2.09 2.27 2x3fA1 GLU 85 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.91 2x3fA1 GLU 85 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2x3fA1 GLU 85 HG3 -0.01 0.35 0.07 -0.04 2.34 2.72 2x3fA1 VAL 86 H -0.01 0.18 -0.50 -0.55 8.24 7.36 2x3fA1 VAL 86 HA -0.01 0.11 0.56 -0.75 4.13 4.03 2x3fA1 VAL 86 HB -0.02 0.03 0.05 -0.04 2.12 2.14 2x3fA1 VAL 86 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2x3fA1 VAL 86 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.80 2x3fA1 GLY 87 H -0.01 0.42 -0.38 -0.55 8.43 7.92 2x3fA1 GLY 87 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 2x3fA1 GLY 87 HA3 -0.01 0.08 0.52 -0.51 4.01 4.10 2x3fA1 ALA 88 H -0.01 0.35 -0.06 -0.55 8.40 8.14 2x3fA1 ALA 88 HA 0.01 0.02 0.47 -0.75 4.34 4.08 2x3fA1 ALA 88 HB3 0.01 -0.04 -0.15 -0.04 1.41 1.19 2x3fA1 ASP 89 H 0.03 0.38 0.34 -0.55 8.40 8.61 2x3fA1 ASP 89 HA 0.02 0.20 0.69 -0.75 4.63 4.79 2x3fA1 ASP 89 HB2 0.03 -0.01 0.22 -0.04 2.71 2.90 2x3fA1 ASP 89 HB3 0.03 -0.03 0.07 -0.04 2.70 2.72 2x3fA1 ILE 90 H 0.05 0.41 0.32 -0.55 8.25 8.48 2x3fA1 ILE 90 HA 0.06 0.27 0.99 -0.75 4.18 4.74 2x3fA1 ILE 90 HB 0.07 -0.05 0.09 -0.04 1.89 1.97 2x3fA1 ILE 90 HG12 0.04 0.01 -0.08 -0.04 1.49 1.43 2x3fA1 ILE 90 HG13 0.04 -0.02 -0.52 -0.04 1.21 0.67 2x3fA1 ILE 90 HG23 0.11 -0.02 -0.28 -0.04 0.93 0.69 2x3fA1 ILE 90 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2x3fA1 VAL 91 H 0.07 0.69 0.20 -0.55 8.24 8.66 2x3fA1 VAL 91 HA 0.11 0.32 0.94 -0.75 4.13 4.75 2x3fA1 VAL 91 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 2x3fA1 VAL 91 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 2x3fA1 VAL 91 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 2x3fA1 PHE 92 H 0.28 0.55 0.11 -0.55 8.34 8.73 2x3fA1 PHE 92 HA 0.08 0.22 0.85 -0.75 4.62 5.01 2x3fA1 PHE 92 HB2 0.06 0.01 -0.06 -0.04 3.15 3.13 2x3fA1 PHE 92 HB3 0.14 -0.06 0.04 -0.04 3.06 3.14 2x3fA1 PHE 92 HD2 0.04 0.03 -0.08 -0.04 7.28 7.23 2x3fA1 PHE 92 HE2 -0.08 -0.02 -0.34 -0.04 7.38 6.90 2x3fA1 PHE 92 HZ -0.11 -0.06 -0.16 -0.04 7.32 6.95 2x3fA1 HIS 93 H -0.03 0.70 0.20 -0.55 8.41 8.73 2x3fA1 HIS 93 HA -0.15 0.35 0.87 -0.75 4.63 4.94 2x3fA1 HIS 93 HB2 -0.01 -0.06 -0.23 -0.04 3.26 2.92 2x3fA1 HIS 93 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.17 2x3fA1 HIS 93 HD2 -0.00 -0.03 -0.00 -0.04 6.97 6.90 2x3fA1 HIS 93 HE1 0.00 -0.08 -0.05 -0.04 7.75 7.59 2x3fA1 PRO 94 HA -0.24 0.17 0.47 -0.51 4.44 4.33 2x3fA1 PRO 94 HB2 -0.33 0.06 -0.10 -0.04 2.28 1.87 2x3fA1 PRO 94 HB3 -0.43 -0.06 -0.13 -0.04 2.02 1.36 2x3fA1 PRO 94 HG2 -0.83 0.02 -0.08 -0.04 2.03 1.09 2x3fA1 PRO 94 HG3 -0.85 0.05 -0.10 -0.04 2.03 1.09 2x3fA1 PRO 94 HD2 -0.54 0.20 -0.01 -0.04 3.68 3.29 2x3fA1 PRO 94 HD3 -2.22 0.05 -0.27 -0.04 3.65 1.16 2x3fA1 ALA 95 H -0.09 0.14 0.21 -0.55 8.40 8.11 2x3fA1 ALA 95 HA -0.03 0.16 0.66 -0.75 4.34 4.37 2x3fA1 ALA 95 HB3 -0.01 0.00 0.15 -0.04 1.41 1.51 2x3fA1 VAL 96 H 0.12 0.20 0.19 -0.55 8.24 8.20 2x3fA1 VAL 96 HA 0.49 0.10 0.39 -0.75 4.13 4.36 2x3fA1 VAL 96 HB 0.13 -0.04 0.18 -0.04 2.12 2.35 2x3fA1 VAL 96 HG13 0.25 0.02 -0.03 -0.04 0.97 1.17 2x3fA1 VAL 96 HG23 0.09 0.02 0.13 -0.04 0.95 1.15 2x3fA1 GLU 97 H 0.08 0.03 -0.21 -0.55 8.60 7.96 2x3fA1 GLU 97 HA 0.09 0.29 0.21 -0.75 4.29 4.13 2x3fA1 GLU 97 HB2 0.03 -0.05 0.01 -0.04 2.09 2.04 2x3fA1 GLU 97 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 2x3fA1 GLU 97 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 2x3fA1 GLU 97 HG3 0.06 0.08 0.02 -0.04 2.34 2.46 2x3fA1 ASP 98 H 0.00 0.10 -0.38 -0.55 8.40 7.58 2x3fA1 ASP 98 HA -0.01 0.10 0.49 -0.75 4.63 4.45 2x3fA1 ASP 98 HB2 -0.02 -0.07 0.14 -0.04 2.71 2.71 2x3fA1 ASP 98 HB3 -0.07 0.09 0.10 -0.04 2.70 2.78 2x3fA1 MET 99 H -0.14 0.37 -0.15 -0.55 8.47 8.01 2x3fA1 MET 99 HA -0.28 0.03 0.49 -0.75 4.52 4.01 2x3fA1 MET 99 HB2 -0.44 0.08 0.08 -0.04 2.15 1.82 2x3fA1 MET 99 HB3 -0.94 -0.03 -0.03 -0.04 2.03 1.00 2x3fA1 MET 99 HG2 -0.55 -0.04 -0.11 -0.04 2.63 1.88 2x3fA1 MET 99 HG3 -1.60 -0.02 -0.10 -0.04 2.56 0.80 2x3fA1 MET 99 HE3 -0.38 -0.01 -0.05 -0.04 2.10 1.62 2x3fA1 TYR 100 H 0.01 0.43 -0.23 -0.55 8.29 7.95 2x3fA1 TYR 100 HA 0.03 0.19 0.79 -0.75 4.56 4.82 2x3fA1 TYR 100 HB2 0.07 -0.02 0.14 -0.04 3.06 3.20 2x3fA1 TYR 100 HB3 0.04 0.05 0.07 -0.04 2.98 3.09 2x3fA1 TYR 100 HD2 0.12 0.04 -0.01 -0.04 7.15 7.26 2x3fA1 TYR 100 HE2 0.21 -0.04 -0.05 -0.04 6.85 6.93 2x3fA1 PRO 101 HA 0.06 0.02 0.63 -0.51 4.44 4.63 2x3fA1 PRO 101 HB2 0.03 -0.07 0.14 -0.04 2.28 2.34 2x3fA1 PRO 101 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2x3fA1 PRO 101 HG2 0.04 -0.02 0.06 -0.04 2.03 2.07 2x3fA1 PRO 101 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2x3fA1 PRO 101 HD2 0.07 0.09 -0.04 -0.04 3.68 3.76 2x3fA1 PRO 101 HD3 0.00 0.20 -0.58 -0.04 3.65 3.24 2x3fA1 GLY 102 H 0.06 0.20 0.18 -0.55 8.43 8.33 2x3fA1 GLY 102 HA2 0.03 -0.04 0.30 -0.51 4.01 3.79 2x3fA1 GLY 102 HA3 0.03 0.08 0.63 -0.51 4.01 4.24 2x3fA1 GLU 103 H 0.02 0.09 0.10 -0.55 8.60 8.26 2x3fA1 GLU 103 HA 0.01 0.05 0.41 -0.75 4.29 4.00 2x3fA1 GLU 103 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2x3fA1 GLU 103 HB3 0.01 0.14 -0.09 -0.04 1.99 2.01 2x3fA1 GLU 103 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.29 2x3fA1 GLU 103 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.18 2x3fA1 LEU 104 H 0.02 0.08 0.12 -0.55 8.37 8.04 2x3fA1 LEU 104 HA 0.05 0.07 0.51 -0.75 4.35 4.22 2x3fA1 LEU 104 HB2 0.02 -0.06 0.09 -0.04 1.64 1.66 2x3fA1 LEU 104 HB3 0.05 0.18 0.07 -0.04 1.64 1.90 2x3fA1 LEU 104 HG 0.08 -0.02 0.07 -0.04 1.64 1.73 2x3fA1 LEU 104 HD13 0.09 -0.00 0.05 -0.04 0.93 1.02 2x3fA1 LEU 104 HD23 0.16 0.02 0.02 -0.04 0.89 1.06 2x3fA1 GLY 105 H 0.03 0.12 0.18 -0.55 8.43 8.21 2x3fA1 GLY 105 HA2 0.01 0.13 0.62 -0.51 4.01 4.26 2x3fA1 GLY 105 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 2x3fA1 ILE 106 H 0.02 0.09 0.02 -0.55 8.25 7.83 2x3fA1 ILE 106 HA 0.01 0.18 0.78 -0.75 4.18 4.40 2x3fA1 ILE 106 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 2x3fA1 ILE 106 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.42 2x3fA1 ILE 106 HG13 -0.00 0.06 0.02 -0.04 1.21 1.24 2x3fA1 ILE 106 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 2x3fA1 ILE 106 HD13 0.00 -0.01 -0.39 -0.04 0.88 0.44 2x3fA1 ASP 107 H 0.03 0.22 0.07 -0.55 8.40 8.16 2x3fA1 ASP 107 HA 0.04 0.15 0.82 -0.75 4.63 4.88 2x3fA1 ASP 107 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 2x3fA1 ASP 107 HB3 0.03 0.02 -0.11 -0.04 2.70 2.59 2x3fA1 VAL 108 H 0.07 0.21 0.10 -0.55 8.24 8.07 2x3fA1 VAL 108 HA 0.11 0.18 0.85 -0.75 4.13 4.52 2x3fA1 VAL 108 HB 0.12 -0.01 0.06 -0.04 2.12 2.24 2x3fA1 VAL 108 HG13 0.18 -0.00 -0.21 -0.04 0.97 0.90 2x3fA1 VAL 108 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 2x3fA1 LYS 109 H 0.07 0.27 0.10 -0.55 8.42 8.32 2x3fA1 LYS 109 HA 0.04 0.10 0.92 -0.75 4.32 4.63 2x3fA1 LYS 109 HB2 0.04 0.01 -0.05 -0.04 1.87 1.83 2x3fA1 LYS 109 HB3 0.03 0.09 -0.12 -0.04 1.79 1.75 2x3fA1 LYS 109 HG2 0.03 0.03 -0.08 -0.04 1.46 1.40 2x3fA1 LYS 109 HG3 0.03 -0.03 -0.42 -0.04 1.46 1.00 2x3fA1 LYS 109 HD2 0.03 0.01 -0.09 -0.04 1.69 1.59 2x3fA1 LYS 109 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 2x3fA1 LYS 109 HE2 0.02 0.00 -0.11 -0.04 2.99 2.87 2x3fA1 LYS 109 HE3 0.02 0.01 -0.06 -0.04 2.99 2.91 2x3fA1 VAL 110 H 0.04 0.08 0.08 -0.55 8.24 7.89 2x3fA1 VAL 110 HA -0.01 0.11 0.63 -0.75 4.13 4.10 2x3fA1 VAL 110 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 2x3fA1 VAL 110 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.76 2x3fA1 VAL 110 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 2x3fA1 GLY 111 H -0.01 0.11 0.10 -0.55 8.43 8.08 2x3fA1 GLY 111 HA2 0.01 0.19 0.53 -0.51 4.01 4.23 2x3fA1 GLY 111 HA3 0.00 0.09 0.40 -0.51 4.01 3.99 2x3fA1 PRO 112 HA 0.02 0.07 0.30 -0.51 4.44 4.33 2x3fA1 PRO 112 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 2x3fA1 PRO 112 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2x3fA1 PRO 112 HG2 0.00 0.08 0.08 -0.04 2.03 2.15 2x3fA1 PRO 112 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2x3fA1 PRO 112 HD2 -0.01 0.11 0.18 -0.04 3.68 3.93 2x3fA1 PRO 112 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 2x3fA1 LEU 113 H -0.03 0.08 -0.36 -0.55 8.37 7.51 2x3fA1 LEU 113 HA -0.03 0.18 0.40 -0.75 4.35 4.15 2x3fA1 LEU 113 HB2 -0.11 -0.06 -0.05 -0.04 1.64 1.38 2x3fA1 LEU 113 HB3 -0.15 -0.00 0.00 -0.04 1.64 1.45 2x3fA1 LEU 113 HG -0.06 -0.06 -0.02 -0.04 1.64 1.46 2x3fA1 LEU 113 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 2x3fA1 LEU 113 HD23 -0.08 0.03 -0.06 -0.04 0.89 0.74 2x3fA1 ALA 114 H -0.00 0.58 -0.36 -0.55 8.40 8.07 2x3fA1 ALA 114 HA 0.06 0.10 0.83 -0.75 4.34 4.58 2x3fA1 ALA 114 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 2x3fA1 ASP 115 H 0.04 0.47 -0.26 -0.55 8.40 8.10 2x3fA1 ASP 115 HA 0.06 0.18 0.63 -0.75 4.63 4.75 2x3fA1 ASP 115 HB2 0.05 0.11 0.06 -0.04 2.71 2.89 2x3fA1 ASP 115 HB3 0.05 -0.02 0.09 -0.04 2.70 2.78 2x3fA1 VAL 116 H 0.05 0.18 -0.29 -0.55 8.24 7.64 2x3fA1 VAL 116 HA 0.05 0.23 0.84 -0.75 4.13 4.50 2x3fA1 VAL 116 HB 0.02 -0.09 0.05 -0.04 2.12 2.06 2x3fA1 VAL 116 HG13 0.18 0.03 -0.14 -0.04 0.97 1.00 2x3fA1 VAL 116 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 2x3fA1 LEU 117 H -0.07 0.21 0.08 -0.55 8.37 8.05 2x3fA1 LEU 117 HA -0.10 0.11 0.28 -0.75 4.35 3.89 2x3fA1 LEU 117 HB2 -0.07 0.13 -0.23 -0.04 1.64 1.43 2x3fA1 LEU 117 HB3 -0.08 -0.03 0.11 -0.04 1.64 1.60 2x3fA1 LEU 117 HG -0.86 -0.00 -0.14 -0.04 1.64 0.60 2x3fA1 LEU 117 HD13 -0.38 0.02 -0.11 -0.04 0.93 0.41 2x3fA1 LEU 117 HD23 -0.45 0.01 -0.06 -0.04 0.89 0.36 2x3fA1 GLU 118 H 0.11 0.14 0.18 -0.55 8.60 8.48 2x3fA1 GLU 118 HA 0.02 0.10 0.30 -0.75 4.29 3.96 2x3fA1 GLU 118 HB2 0.40 -0.03 0.09 -0.04 2.09 2.51 2x3fA1 GLU 118 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 2x3fA1 GLU 118 HG2 0.07 -0.06 0.01 -0.04 2.34 2.32 2x3fA1 GLU 118 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 2x3fA1 GLY 119 H 0.28 0.33 -0.16 -0.55 8.43 8.34 2x3fA1 GLY 119 HA2 0.25 -0.03 0.47 -0.51 4.01 4.18 2x3fA1 GLY 119 HA3 0.28 0.13 0.23 -0.51 4.01 4.14 2x3fA1 ALA 120 H 0.07 0.12 -0.81 -0.55 8.40 7.24 2x3fA1 ALA 120 HA 0.04 0.14 0.50 -0.75 4.34 4.28 2x3fA1 ALA 120 HB3 0.04 0.04 -0.15 -0.04 1.41 1.29 2x3fA1 LYS 121 H 0.02 0.39 -0.14 -0.55 8.42 8.14 2x3fA1 LYS 121 HA -0.00 0.08 0.43 -0.75 4.32 4.08 2x3fA1 LYS 121 HB2 -0.02 -0.07 0.02 -0.04 1.87 1.76 2x3fA1 LYS 121 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.66 2x3fA1 LYS 121 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.38 2x3fA1 LYS 121 HG3 -0.02 -0.10 -0.15 -0.04 1.46 1.15 2x3fA1 LYS 121 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2x3fA1 LYS 121 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 2x3fA1 LYS 121 HE2 -0.01 -0.11 -0.06 -0.04 2.99 2.77 2x3fA1 LYS 121 HE3 -0.01 0.00 -0.16 -0.04 2.99 2.78 2x3fA1 ARG 122 H -0.02 0.37 -0.47 -0.55 8.46 7.79 2x3fA1 ARG 122 HA -0.04 0.23 0.84 -0.75 4.34 4.61 2x3fA1 ARG 122 HB2 -0.22 -0.06 0.19 -0.04 1.90 1.76 2x3fA1 ARG 122 HB3 -0.15 -0.02 0.06 -0.04 1.80 1.65 2x3fA1 ARG 122 HG2 -0.12 0.11 -0.18 -0.04 1.67 1.44 2x3fA1 ARG 122 HG3 -0.13 -0.09 -0.27 -0.04 1.67 1.14 2x3fA1 ARG 122 HD2 -0.25 -0.04 -0.05 -0.04 3.22 2.83 2x3fA1 ARG 122 HD3 -0.61 -0.08 -0.01 -0.04 3.22 2.47 2x3fA1 PRO 123 HA 0.03 0.14 0.45 -0.51 4.44 4.55 2x3fA1 PRO 123 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 2x3fA1 PRO 123 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2x3fA1 PRO 123 HG2 0.01 -0.00 0.05 -0.04 2.03 2.04 2x3fA1 PRO 123 HG3 0.02 0.15 0.02 -0.04 2.03 2.17 2x3fA1 PRO 123 HD2 -0.00 0.06 0.08 -0.04 3.68 3.78 2x3fA1 PRO 123 HD3 -0.00 0.28 -0.55 -0.04 3.65 3.33 2x3fA1 GLY 124 H 0.04 0.16 0.26 -0.55 8.43 8.35 2x3fA1 GLY 124 HA2 0.02 -0.06 0.39 -0.51 4.01 3.85 2x3fA1 GLY 124 HA3 0.01 0.21 0.51 -0.51 4.01 4.23 2x3fA1 HIS 125 H 0.02 0.61 -0.20 -0.55 8.41 8.30 2x3fA1 HIS 125 HA -0.15 0.16 0.29 -0.75 4.63 4.18 2x3fA1 HIS 125 HB2 -0.23 0.07 0.04 -0.04 3.26 3.10 2x3fA1 HIS 125 HB3 -0.41 0.11 0.18 -0.04 3.20 3.03 2x3fA1 HIS 125 HD2 -2.15 -0.08 -0.15 -0.04 6.97 4.54 2x3fA1 HIS 125 HE1 -0.26 -0.04 -0.01 -0.04 7.75 7.40 2x3fA1 PHE 126 H -0.04 0.19 -0.01 -0.55 8.34 7.93 2x3fA1 PHE 126 HA -0.22 0.05 0.44 -0.75 4.62 4.14 2x3fA1 PHE 126 HB2 0.00 0.05 0.05 -0.04 3.15 3.22 2x3fA1 PHE 126 HB3 -0.03 -0.00 0.01 -0.04 3.06 2.99 2x3fA1 PHE 126 HD2 0.02 0.03 -0.00 -0.04 7.28 7.29 2x3fA1 PHE 126 HE2 0.10 -0.10 -0.11 -0.04 7.38 7.23 2x3fA1 PHE 126 HZ 0.10 -0.08 -0.08 -0.04 7.32 7.21 2x3fA1 ASP 127 H 0.05 0.10 -0.34 -0.55 8.40 7.66 2x3fA1 ASP 127 HA 0.04 -0.01 0.52 -0.75 4.63 4.42 2x3fA1 ASP 127 HB2 0.01 0.23 0.15 -0.04 2.71 3.05 2x3fA1 ASP 127 HB3 0.02 0.16 0.12 -0.04 2.70 2.96 2x3fA1 GLY 128 H -0.07 0.55 -0.20 -0.55 8.43 8.17 2x3fA1 GLY 128 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 2x3fA1 GLY 128 HA3 -0.07 0.17 -0.09 -0.51 4.01 3.52 2x3fA1 VAL 129 H -0.16 0.37 -0.15 -0.55 8.24 7.76 2x3fA1 VAL 129 HA -0.01 0.02 0.38 -0.75 4.13 3.77 2x3fA1 VAL 129 HB 0.03 0.04 0.16 -0.04 2.12 2.30 2x3fA1 VAL 129 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 2x3fA1 VAL 129 HG23 -0.31 0.04 -0.00 -0.04 0.95 0.63 2x3fA1 VAL 130 H 0.02 0.63 -0.07 -0.55 8.24 8.27 2x3fA1 VAL 130 HA -0.03 -0.01 0.35 -0.75 4.13 3.68 2x3fA1 VAL 130 HB -0.05 -0.01 -0.04 -0.04 2.12 1.97 2x3fA1 VAL 130 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.80 2x3fA1 VAL 130 HG23 0.02 0.08 -0.05 -0.04 0.95 0.95 2x3fA1 THR 131 H 0.05 0.47 -0.37 -0.55 8.28 7.89 2x3fA1 THR 131 HA 0.12 0.01 0.35 -0.75 4.39 4.11 2x3fA1 THR 131 HB 0.10 0.09 0.18 -0.04 4.32 4.66 2x3fA1 THR 131 HG23 0.20 -0.02 -0.06 -0.04 1.22 1.30 2x3fA1 VAL 132 H 0.12 0.52 -0.09 -0.55 8.24 8.24 2x3fA1 VAL 132 HA 0.12 0.05 0.34 -0.75 4.13 3.89 2x3fA1 VAL 132 HB 0.29 0.02 0.09 -0.04 2.12 2.48 2x3fA1 VAL 132 HG13 0.14 0.03 -0.03 -0.04 0.97 1.07 2x3fA1 VAL 132 HG23 0.23 -0.02 -0.02 -0.04 0.95 1.09 2x3fA1 VAL 133 H 0.01 0.63 -0.13 -0.55 8.24 8.20 2x3fA1 VAL 133 HA -0.11 -0.01 0.36 -0.75 4.13 3.61 2x3fA1 VAL 133 HB -0.16 0.03 0.05 -0.04 2.12 2.00 2x3fA1 VAL 133 HG13 -0.77 -0.01 -0.15 -0.04 0.97 -0.00 2x3fA1 VAL 133 HG23 0.09 0.04 -0.02 -0.04 0.95 1.01 2x3fA1 ASN 134 H -0.04 0.70 -0.13 -0.55 8.53 8.52 2x3fA1 ASN 134 HA 0.05 -0.00 0.43 -0.75 4.76 4.49 2x3fA1 ASN 134 HB2 0.24 -0.01 0.09 -0.04 2.88 3.16 2x3fA1 ASN 134 HB3 0.16 0.16 0.16 -0.04 2.79 3.23 2x3fA1 ASN 134 HD21 0.11 -0.01 -0.08 -0.04 7.03 7.00 2x3fA1 ASN 134 HD22 0.18 0.03 -0.05 -0.04 7.74 7.86 2x3fA1 LYS 135 H 0.04 0.45 -0.20 -0.55 8.42 8.15 2x3fA1 LYS 135 HA 0.04 0.04 0.36 -0.75 4.32 4.01 2x3fA1 LYS 135 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 2x3fA1 LYS 135 HB3 -0.05 -0.05 0.00 -0.04 1.79 1.66 2x3fA1 LYS 135 HG2 0.02 -0.03 0.03 -0.04 1.46 1.45 2x3fA1 LYS 135 HG3 0.07 0.06 0.08 -0.04 1.46 1.62 2x3fA1 LYS 135 HD2 0.12 -0.04 -0.02 -0.04 1.69 1.71 2x3fA1 LYS 135 HD3 0.06 -0.04 -0.11 -0.04 1.68 1.56 2x3fA1 LYS 135 HE2 -0.47 -0.00 -0.02 -0.04 2.99 2.46 2x3fA1 LYS 135 HE3 -0.23 -0.11 0.02 -0.04 2.99 2.63 2x3fA1 LEU 136 H -0.01 0.63 -0.04 -0.55 8.37 8.40 2x3fA1 LEU 136 HA -0.00 -0.02 0.42 -0.75 4.35 3.99 2x3fA1 LEU 136 HB2 0.10 0.10 0.14 -0.04 1.64 1.94 2x3fA1 LEU 136 HB3 0.23 -0.07 -0.02 -0.04 1.64 1.74 2x3fA1 LEU 136 HG 0.06 0.15 0.06 -0.04 1.64 1.88 2x3fA1 LEU 136 HD13 0.28 -0.03 -0.10 -0.04 0.93 1.03 2x3fA1 LEU 136 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.03 2x3fA1 PHE 137 H -0.04 0.65 -0.22 -0.55 8.34 8.18 2x3fA1 PHE 137 HA -0.16 -0.01 0.48 -0.75 4.62 4.17 2x3fA1 PHE 137 HB2 -0.36 0.17 0.13 -0.04 3.15 3.04 2x3fA1 PHE 137 HB3 -0.37 -0.05 -0.01 -0.04 3.06 2.59 2x3fA1 PHE 137 HD2 -0.26 -0.04 -0.14 -0.04 7.28 6.81 2x3fA1 PHE 137 HE2 0.23 -0.03 -0.13 -0.04 7.38 7.41 2x3fA1 PHE 137 HZ 0.39 -0.05 -0.15 -0.04 7.32 7.48 2x3fA1 ASN 138 H 0.10 0.44 -0.21 -0.55 8.53 8.31 2x3fA1 ASN 138 HA 0.09 0.06 0.47 -0.75 4.76 4.62 2x3fA1 ASN 138 HB2 0.07 0.09 0.15 -0.04 2.88 3.15 2x3fA1 ASN 138 HB3 0.04 -0.05 0.03 -0.04 2.79 2.78 2x3fA1 ASN 138 HD21 0.14 -0.03 -0.05 -0.04 7.03 7.05 2x3fA1 ASN 138 HD22 0.09 -0.04 -0.05 -0.04 7.74 7.70 2x3fA1 ILE 139 H -0.05 0.34 -0.24 -0.55 8.25 7.75 2x3fA1 ILE 139 HA -0.10 0.07 0.56 -0.75 4.18 3.96 2x3fA1 ILE 139 HB -0.18 0.03 0.13 -0.04 1.89 1.84 2x3fA1 ILE 139 HG12 -0.07 -0.07 -0.03 -0.04 1.49 1.29 2x3fA1 ILE 139 HG13 -0.05 0.15 -0.03 -0.04 1.21 1.25 2x3fA1 ILE 139 HG23 -0.42 -0.03 -0.17 -0.04 0.93 0.27 2x3fA1 ILE 139 HD13 0.04 -0.04 -0.14 -0.04 0.88 0.69 2x3fA1 VAL 140 H -0.24 0.58 -0.00 -0.55 8.24 8.03 2x3fA1 VAL 140 HA -0.27 0.09 0.28 -0.75 4.13 3.47 2x3fA1 VAL 140 HB -0.68 0.10 0.02 -0.04 2.12 1.51 2x3fA1 VAL 140 HG13 -0.32 -0.02 -0.15 -0.04 0.97 0.43 2x3fA1 VAL 140 HG23 -0.61 -0.03 -0.08 -0.04 0.95 0.19 2x3fA1 MET 141 H -0.12 0.29 -0.22 -0.55 8.47 7.88 2x3fA1 MET 141 HA -0.07 0.00 0.30 -0.75 4.52 4.00 2x3fA1 MET 141 HB2 -0.07 0.00 -0.17 -0.04 2.15 1.87 2x3fA1 MET 141 HB3 -0.05 0.00 0.10 -0.04 2.03 2.04 2x3fA1 MET 141 HG2 -0.05 0.00 -0.32 -0.04 2.63 2.21 2x3fA1 MET 141 HG3 -0.04 0.00 -0.08 -0.04 2.56 2.40 2x3fA1 MET 141 HE3 -0.00 -0.03 0.00 -0.04 2.10 2.03 2x3fA1 PRO 142 HA -0.02 0.11 0.38 -0.51 4.44 4.40 2x3fA1 PRO 142 HB2 0.06 0.15 -0.20 -0.04 2.28 2.25 2x3fA1 PRO 142 HB3 0.08 -0.02 -0.22 -0.04 2.02 1.82 2x3fA1 PRO 142 HG2 -0.23 -0.02 -0.22 -0.04 2.03 1.52 2x3fA1 PRO 142 HG3 0.08 -0.03 -0.14 -0.04 2.03 1.89 2x3fA1 PRO 142 HD2 -0.19 0.09 0.08 -0.04 3.68 3.63 2x3fA1 PRO 142 HD3 -0.18 0.01 -0.11 -0.04 3.65 3.34 2x3fA1 ASP 143 H 0.01 0.32 0.37 -0.55 8.40 8.55 2x3fA1 ASP 143 HA -0.17 0.13 0.72 -0.75 4.63 4.54 2x3fA1 ASP 143 HB2 0.11 0.03 0.19 -0.04 2.71 2.99 2x3fA1 ASP 143 HB3 -0.16 0.00 0.07 -0.04 2.70 2.57 2x3fA1 TYR 144 H 0.12 0.42 0.28 -0.55 8.29 8.56 2x3fA1 TYR 144 HA -0.14 0.33 0.94 -0.75 4.56 4.94 2x3fA1 TYR 144 HB2 0.03 -0.07 0.09 -0.04 3.06 3.07 2x3fA1 TYR 144 HB3 -0.47 -0.00 -0.03 -0.04 2.98 2.44 2x3fA1 TYR 144 HD2 -0.06 -0.01 -0.12 -0.04 7.15 6.92 2x3fA1 TYR 144 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2x3fA1 ALA 145 H -0.10 0.67 0.27 -0.55 8.40 8.69 2x3fA1 ALA 145 HA 0.13 0.28 1.03 -0.75 4.34 5.03 2x3fA1 ALA 145 HB3 0.21 -0.01 -0.06 -0.04 1.41 1.51 2x3fA1 TYR 146 H 0.05 0.66 0.42 -0.55 8.29 8.86 2x3fA1 TYR 146 HA 0.11 0.26 0.98 -0.75 4.56 5.17 2x3fA1 TYR 146 HB2 -0.09 -0.04 0.11 -0.04 3.06 3.00 2x3fA1 TYR 146 HB3 -0.01 -0.05 0.01 -0.04 2.98 2.89 2x3fA1 TYR 146 HD2 0.02 0.06 -0.10 -0.04 7.15 7.09 2x3fA1 TYR 146 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.72 2x3fA1 PHE 147 H 0.29 0.75 0.46 -0.55 8.34 9.29 2x3fA1 PHE 147 HA 0.09 0.15 0.87 -0.75 4.62 4.98 2x3fA1 PHE 147 HB2 0.07 0.03 -0.05 -0.04 3.15 3.16 2x3fA1 PHE 147 HB3 0.07 -0.06 -0.00 -0.04 3.06 3.03 2x3fA1 PHE 147 HD2 0.08 -0.01 -0.21 -0.04 7.28 7.10 2x3fA1 PHE 147 HE2 0.20 -0.01 -0.14 -0.04 7.38 7.40 2x3fA1 PHE 147 HZ 0.14 -0.00 -0.09 -0.04 7.32 7.32 2x3fA1 GLY 148 H 0.23 0.18 0.19 -0.55 8.43 8.48 2x3fA1 GLY 148 HA2 0.10 0.23 0.76 -0.51 4.01 4.59 2x3fA1 GLY 148 HA3 0.10 -0.02 0.33 -0.51 4.01 3.91 2x3fA1 LYS 149 H 0.06 0.84 0.23 -0.55 8.42 8.99 2x3fA1 LYS 149 HA 0.04 0.08 0.27 -0.75 4.32 3.96 2x3fA1 LYS 149 HB2 0.01 0.05 0.03 -0.04 1.87 1.93 2x3fA1 LYS 149 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.71 2x3fA1 LYS 149 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.31 2x3fA1 LYS 149 HG3 0.05 -0.01 -0.28 -0.04 1.46 1.18 2x3fA1 LYS 149 HD2 0.01 -0.03 -0.28 -0.04 1.69 1.35 2x3fA1 LYS 149 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 2x3fA1 LYS 149 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.87 2x3fA1 LYS 149 HE3 0.04 0.11 -0.22 -0.04 2.99 2.88 2x3fA1 LYS 150 H 0.05 0.05 -0.43 -0.55 8.42 7.54 2x3fA1 LYS 150 HA 0.03 0.09 0.51 -0.75 4.32 4.20 2x3fA1 LYS 150 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 2x3fA1 LYS 150 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 2x3fA1 LYS 150 HG2 0.05 -0.03 -0.14 -0.04 1.46 1.29 2x3fA1 LYS 150 HG3 0.02 -0.00 0.09 -0.04 1.46 1.53 2x3fA1 LYS 150 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2x3fA1 LYS 150 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 2x3fA1 LYS 150 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 2x3fA1 LYS 150 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 2x3fA1 ASP 151 H 0.10 0.32 -0.30 -0.55 8.40 7.97 2x3fA1 ASP 151 HA 0.13 0.13 0.75 -0.75 4.63 4.89 2x3fA1 ASP 151 HB2 0.17 0.10 0.20 -0.04 2.71 3.13 2x3fA1 ASP 151 HB3 0.21 -0.08 0.13 -0.04 2.70 2.91 2x3fA1 ALA 152 H 0.08 0.38 -0.30 -0.55 8.40 8.01 2x3fA1 ALA 152 HA -0.02 0.08 0.22 -0.75 4.34 3.86 2x3fA1 ALA 152 HB3 -0.33 0.06 -0.01 -0.04 1.41 1.09 2x3fA1 GLN 153 H 0.11 0.09 -0.16 -0.55 8.47 7.97 2x3fA1 GLN 153 HA -0.07 0.16 0.45 -0.75 4.36 4.14 2x3fA1 GLN 153 HB2 0.16 0.02 0.05 -0.04 2.15 2.35 2x3fA1 GLN 153 HB3 0.13 -0.06 0.05 -0.04 2.02 2.09 2x3fA1 GLN 153 HG2 -0.74 -0.02 -0.21 -0.04 2.40 1.39 2x3fA1 GLN 153 HG3 -0.19 0.11 0.03 -0.04 2.39 2.30 2x3fA1 GLN 153 HE21 0.07 0.29 0.14 -0.04 6.97 7.43 2x3fA1 GLN 153 HE22 -0.13 0.53 0.21 -0.04 7.69 8.26 2x3fA1 GLN 154 H 0.11 0.05 -0.29 -0.55 8.47 7.79 2x3fA1 GLN 154 HA -0.17 0.03 0.41 -0.75 4.36 3.89 2x3fA1 GLN 154 HB2 0.49 -0.03 0.06 -0.04 2.15 2.62 2x3fA1 GLN 154 HB3 0.19 0.16 0.11 -0.04 2.02 2.44 2x3fA1 GLN 154 HG2 0.07 0.04 -0.28 -0.04 2.40 2.18 2x3fA1 GLN 154 HG3 0.16 -0.03 -0.02 -0.04 2.39 2.45 2x3fA1 GLN 154 HE21 0.26 -0.00 0.02 -0.04 6.97 7.20 2x3fA1 GLN 154 HE22 0.33 0.02 -0.01 -0.04 7.69 7.99 2x3fA1 LEU 155 H 0.01 0.51 -0.23 -0.55 8.37 8.12 2x3fA1 LEU 155 HA -0.18 0.01 0.28 -0.75 4.35 3.71 2x3fA1 LEU 155 HB2 0.05 0.03 -0.08 -0.04 1.64 1.60 2x3fA1 LEU 155 HB3 0.05 0.10 0.08 -0.04 1.64 1.83 2x3fA1 LEU 155 HG 0.00 0.03 -0.31 -0.04 1.64 1.32 2x3fA1 LEU 155 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2x3fA1 LEU 155 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 2x3fA1 ALA 156 H -0.07 0.48 -0.15 -0.55 8.40 8.12 2x3fA1 ALA 156 HA -0.18 0.03 0.37 -0.75 4.34 3.80 2x3fA1 ALA 156 HB3 -0.29 0.04 0.10 -0.04 1.41 1.21 2x3fA1 ILE 157 H -0.21 0.43 -0.30 -0.55 8.25 7.62 2x3fA1 ILE 157 HA -0.18 0.02 0.45 -0.75 4.18 3.72 2x3fA1 ILE 157 HB -0.29 0.09 0.15 -0.04 1.89 1.79 2x3fA1 ILE 157 HG12 -0.23 -0.10 -0.08 -0.04 1.49 1.04 2x3fA1 ILE 157 HG13 -0.31 0.10 -0.03 -0.04 1.21 0.93 2x3fA1 ILE 157 HG23 -0.13 -0.03 -0.16 -0.04 0.93 0.57 2x3fA1 ILE 157 HD13 -0.81 -0.00 -0.21 -0.04 0.88 -0.19 2x3fA1 VAL 158 H -0.20 0.68 -0.07 -0.55 8.24 8.10 2x3fA1 VAL 158 HA -0.16 -0.02 0.35 -0.75 4.13 3.55 2x3fA1 VAL 158 HB -0.46 0.10 0.09 -0.04 2.12 1.82 2x3fA1 VAL 158 HG13 -0.41 0.00 -0.20 -0.04 0.97 0.33 2x3fA1 VAL 158 HG23 -0.29 0.01 -0.06 -0.04 0.95 0.56 2x3fA1 GLU 159 H -0.16 0.61 -0.14 -0.55 8.60 8.36 2x3fA1 GLU 159 HA -0.07 0.04 0.43 -0.75 4.29 3.95 2x3fA1 GLU 159 HB2 -0.12 0.09 0.12 -0.04 2.09 2.13 2x3fA1 GLU 159 HB3 -0.08 -0.01 -0.00 -0.04 1.99 1.86 2x3fA1 GLU 159 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.24 2x3fA1 GLU 159 HG3 -0.11 0.06 0.01 -0.04 2.34 2.25 2x3fA1 GLN 160 H -0.13 0.45 -0.30 -0.55 8.47 7.95 2x3fA1 GLN 160 HA -0.08 0.06 0.48 -0.75 4.36 4.06 2x3fA1 GLN 160 HB2 -0.12 0.11 0.14 -0.04 2.15 2.24 2x3fA1 GLN 160 HB3 -0.13 0.06 0.14 -0.04 2.02 2.05 2x3fA1 GLN 160 HG2 -0.08 -0.05 0.01 -0.04 2.40 2.23 2x3fA1 GLN 160 HG3 -0.09 -0.04 -0.07 -0.04 2.39 2.15 2x3fA1 GLN 160 HE21 -0.04 0.04 0.01 -0.04 6.97 6.94 2x3fA1 GLN 160 HE22 -0.05 -0.02 0.03 -0.04 7.69 7.60 2x3fA1 MET 161 H -0.14 0.54 -0.13 -0.55 8.47 8.19 2x3fA1 MET 161 HA -0.37 0.00 0.37 -0.75 4.52 3.77 2x3fA1 MET 161 HB2 -0.22 0.00 0.07 -0.04 2.15 1.96 2x3fA1 MET 161 HB3 -0.13 0.00 0.13 -0.04 2.03 1.99 2x3fA1 MET 161 HG2 -1.02 0.00 -0.00 -0.04 2.63 1.56 2x3fA1 MET 161 HG3 -0.29 0.00 -0.04 -0.04 2.56 2.19 2x3fA1 MET 161 HE3 -0.10 0.01 -0.13 -0.04 2.10 1.84 2x3fA1 VAL 162 H -0.01 0.59 -0.18 -0.55 8.24 8.09 2x3fA1 VAL 162 HA 0.28 -0.03 0.37 -0.75 4.13 3.99 2x3fA1 VAL 162 HB 0.02 0.07 0.14 -0.04 2.12 2.31 2x3fA1 VAL 162 HG13 0.04 0.04 -0.11 -0.04 0.97 0.90 2x3fA1 VAL 162 HG23 0.18 -0.01 -0.06 -0.04 0.95 1.03 2x3fA1 LYS 163 H -0.02 0.38 -0.23 -0.55 8.42 8.00 2x3fA1 LYS 163 HA 0.01 0.08 0.45 -0.75 4.32 4.10 2x3fA1 LYS 163 HB2 -0.04 0.07 0.23 -0.04 1.87 2.10 2x3fA1 LYS 163 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 2x3fA1 LYS 163 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.44 2x3fA1 LYS 163 HG3 -0.03 0.15 0.09 -0.04 1.46 1.63 2x3fA1 LYS 163 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.56 2x3fA1 LYS 163 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 2x3fA1 LYS 163 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2x3fA1 LYS 163 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2x3fA1 ASP 164 H -0.05 0.66 0.04 -0.55 8.40 8.49 2x3fA1 ASP 164 HA 0.04 0.01 0.37 -0.75 4.63 4.29 2x3fA1 ASP 164 HB2 -0.20 -0.01 0.12 -0.04 2.71 2.58 2x3fA1 ASP 164 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 2x3fA1 PHE 165 H 0.10 0.50 -0.26 -0.55 8.34 8.13 2x3fA1 PHE 165 HA -0.07 0.11 0.69 -0.75 4.62 4.59 2x3fA1 PHE 165 HB2 -0.07 0.10 0.05 -0.04 3.15 3.20 2x3fA1 PHE 165 HB3 -0.35 -0.03 0.05 -0.04 3.06 2.69 2x3fA1 PHE 165 HD2 0.06 0.04 -0.27 -0.04 7.28 7.06 2x3fA1 PHE 165 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 2x3fA1 PHE 165 HZ 0.02 -0.06 -0.06 -0.04 7.32 7.18 2x3fA1 ASN 166 H 0.07 0.33 -0.33 -0.55 8.53 8.05 2x3fA1 ASN 166 HA 0.02 0.10 0.31 -0.75 4.76 4.44 2x3fA1 ASN 166 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 2x3fA1 ASN 166 HB3 -0.01 -0.07 0.16 -0.04 2.79 2.83 2x3fA1 ASN 166 HD21 0.00 -0.06 0.00 -0.04 7.03 6.94 2x3fA1 ASN 166 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2x3fA1 HIS 167 H 0.10 0.20 -0.12 -0.55 8.41 8.05 2x3fA1 HIS 167 HA 0.05 0.05 0.55 -0.75 4.63 4.52 2x3fA1 HIS 167 HB2 0.09 -0.02 0.12 -0.04 3.26 3.41 2x3fA1 HIS 167 HB3 -0.00 -0.10 -0.05 -0.04 3.20 3.01 2x3fA1 HIS 167 HD2 0.28 -0.05 -0.14 -0.04 6.97 7.02 2x3fA1 HIS 167 HE1 0.18 0.03 -0.05 -0.04 7.75 7.87 2x3fA1 ALA 168 H 0.06 0.12 0.14 -0.55 8.40 8.18 2x3fA1 ALA 168 HA -0.02 0.09 0.33 -0.75 4.34 3.99 2x3fA1 ALA 168 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 2x3fA1 VAL 169 H -0.08 -0.11 -0.47 -0.55 8.24 7.04 2x3fA1 VAL 169 HA -0.22 0.21 0.22 -0.75 4.13 3.58 2x3fA1 VAL 169 HB -0.43 -0.10 -0.17 -0.04 2.12 1.38 2x3fA1 VAL 169 HG13 -0.39 0.00 -0.46 -0.04 0.97 0.08 2x3fA1 VAL 169 HG23 -0.41 0.05 -0.06 -0.04 0.95 0.48 2x3fA1 GLU 170 H -0.35 0.68 0.28 -0.55 8.60 8.67 2x3fA1 GLU 170 HA -0.12 0.12 0.92 -0.75 4.29 4.45 2x3fA1 GLU 170 HB2 -0.25 0.06 0.11 -0.04 2.09 1.97 2x3fA1 GLU 170 HB3 -0.59 0.03 0.22 -0.04 1.99 1.60 2x3fA1 GLU 170 HG2 0.15 -0.06 -0.18 -0.04 2.34 2.20 2x3fA1 GLU 170 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 2x3fA1 ILE 171 H -0.04 0.17 0.12 -0.55 8.25 7.95 2x3fA1 ILE 171 HA 0.04 0.23 0.76 -0.75 4.18 4.45 2x3fA1 ILE 171 HB -0.01 -0.02 0.09 -0.04 1.89 1.90 2x3fA1 ILE 171 HG12 -0.03 0.10 -0.12 -0.04 1.49 1.40 2x3fA1 ILE 171 HG13 -0.02 -0.05 -0.15 -0.04 1.21 0.94 2x3fA1 ILE 171 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 2x3fA1 ILE 171 HD13 0.14 -0.00 -0.20 -0.04 0.88 0.78 2x3fA1 ILE 172 H -0.02 0.72 0.37 -0.55 8.25 8.77 2x3fA1 ILE 172 HA 0.04 0.15 0.87 -0.75 4.18 4.49 2x3fA1 ILE 172 HB -0.28 -0.05 0.08 -0.04 1.89 1.60 2x3fA1 ILE 172 HG12 -0.04 0.01 -0.37 -0.04 1.49 1.05 2x3fA1 ILE 172 HG13 -0.35 -0.01 -0.11 -0.04 1.21 0.70 2x3fA1 ILE 172 HG23 0.15 -0.01 -0.18 -0.04 0.93 0.85 2x3fA1 ILE 172 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 2x3fA1 GLY 173 H 0.07 0.21 0.10 -0.55 8.43 8.27 2x3fA1 GLY 173 HA2 0.16 0.28 0.87 -0.51 4.01 4.81 2x3fA1 GLY 173 HA3 0.09 -0.04 0.22 -0.51 4.01 3.78 2x3fA1 ILE 174 H 0.12 0.55 0.41 -0.55 8.25 8.78 2x3fA1 ILE 174 HA 0.07 0.16 0.78 -0.75 4.18 4.44 2x3fA1 ILE 174 HB 0.08 -0.10 0.07 -0.04 1.89 1.89 2x3fA1 ILE 174 HG12 0.19 0.05 -0.17 -0.04 1.49 1.51 2x3fA1 ILE 174 HG13 0.10 -0.03 -0.09 -0.04 1.21 1.15 2x3fA1 ILE 174 HG23 0.03 0.06 -0.06 -0.04 0.93 0.91 2x3fA1 ILE 174 HD13 0.14 0.04 -0.15 -0.04 0.88 0.87 2x3fA1 ASP 175 H 0.03 0.18 0.13 -0.55 8.40 8.19 2x3fA1 ASP 175 HA 0.01 0.01 0.43 -0.75 4.63 4.33 2x3fA1 ASP 175 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 2x3fA1 ASP 175 HB3 0.00 0.08 0.03 -0.04 2.70 2.76 2x3fA1 ILE 176 H -0.00 0.12 0.14 -0.55 8.25 7.96 2x3fA1 ILE 176 HA 0.00 -0.08 0.40 -0.75 4.18 3.74 2x3fA1 ILE 176 HB -0.01 0.06 0.13 -0.04 1.89 2.03 2x3fA1 ILE 176 HG12 0.01 -0.14 -0.07 -0.04 1.49 1.25 2x3fA1 ILE 176 HG13 -0.00 -0.05 -0.05 -0.04 1.21 1.07 2x3fA1 ILE 176 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.79 2x3fA1 ILE 176 HD13 0.00 0.04 0.08 -0.04 0.88 0.97 2x3fA1 VAL 177 H -0.02 0.04 0.25 -0.55 8.24 7.96 2x3fA1 VAL 177 HA -0.02 0.21 0.79 -0.75 4.13 4.35 2x3fA1 VAL 177 HB -0.03 -0.20 0.16 -0.04 2.12 2.01 2x3fA1 VAL 177 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.73 2x3fA1 VAL 177 HG23 -0.00 0.07 0.04 -0.04 0.95 1.01 2x3fA1 ARG 178 H -0.03 0.26 0.14 -0.55 8.46 8.27 2x3fA1 ARG 178 HA -0.06 0.10 0.94 -0.75 4.34 4.55 2x3fA1 ARG 178 HB2 -0.03 0.03 -0.07 -0.04 1.90 1.79 2x3fA1 ARG 178 HB3 -0.04 -0.01 -0.30 -0.04 1.80 1.40 2x3fA1 ARG 178 HG2 -0.03 -0.05 -0.36 -0.04 1.67 1.19 2x3fA1 ARG 178 HG3 -0.03 -0.01 -0.44 -0.04 1.67 1.15 2x3fA1 ARG 178 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 2x3fA1 ARG 178 HD3 -0.03 0.16 -0.01 -0.04 3.22 3.30 2x3fA1 GLU 179 H -0.07 0.67 0.13 -0.55 8.60 8.79 2x3fA1 GLU 179 HA -0.05 0.09 0.60 -0.75 4.29 4.18 2x3fA1 GLU 179 HB2 -0.05 -0.15 0.06 -0.04 2.09 1.91 2x3fA1 GLU 179 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 2x3fA1 GLU 179 HG2 -0.08 0.11 -0.01 -0.04 2.34 2.32 2x3fA1 GLU 179 HG3 -0.07 0.02 0.00 -0.04 2.34 2.25 2x3fA1 ALA 180 H -0.03 0.15 0.13 -0.55 8.40 8.10 2x3fA1 ALA 180 HA -0.03 0.15 0.35 -0.75 4.34 4.06 2x3fA1 ALA 180 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2x3fA1 ASP 181 H -0.04 -0.01 -0.27 -0.55 8.40 7.53 2x3fA1 ASP 181 HA -0.04 0.21 0.49 -0.75 4.63 4.54 2x3fA1 ASP 181 HB2 -0.06 0.07 0.13 -0.04 2.71 2.81 2x3fA1 ASP 181 HB3 -0.04 0.02 0.05 -0.04 2.70 2.69 2x3fA1 GLY 182 H -0.04 0.45 -0.59 -0.55 8.43 7.70 2x3fA1 GLY 182 HA2 -0.03 0.08 0.18 -0.51 4.01 3.72 2x3fA1 GLY 182 HA3 -0.04 0.17 0.60 -0.51 4.01 4.22 2x3fA1 LEU 183 H -0.05 -0.00 -0.23 -0.55 8.37 7.54 2x3fA1 LEU 183 HA -0.03 0.06 0.33 -0.75 4.35 3.95 2x3fA1 LEU 183 HB2 -0.06 0.06 -0.03 -0.04 1.64 1.57 2x3fA1 LEU 183 HB3 -0.06 -0.13 0.06 -0.04 1.64 1.46 2x3fA1 LEU 183 HG -0.07 0.17 -0.29 -0.04 1.64 1.41 2x3fA1 LEU 183 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.77 2x3fA1 LEU 183 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2x3fA1 ALA 184 H -0.03 0.10 0.22 -0.55 8.40 8.14 2x3fA1 ALA 184 HA -0.06 0.11 0.55 -0.75 4.34 4.19 2x3fA1 ALA 184 HB3 -0.02 0.01 0.17 -0.04 1.41 1.52 2x3fA1 LYS 185 H -0.13 0.62 0.40 -0.55 8.42 8.76 2x3fA1 LYS 185 HA -0.28 0.03 0.44 -0.75 4.32 3.76 2x3fA1 LYS 185 HB2 -0.30 -0.00 0.13 -0.04 1.87 1.66 2x3fA1 LYS 185 HB3 -0.85 -0.14 0.01 -0.04 1.79 0.77 2x3fA1 LYS 185 HG2 -0.13 0.09 -0.21 -0.04 1.46 1.16 2x3fA1 LYS 185 HG3 -0.11 -0.07 -0.24 -0.04 1.46 1.00 2x3fA1 LYS 185 HD2 -0.19 -0.13 -0.02 -0.04 1.69 1.31 2x3fA1 LYS 185 HD3 -0.15 0.06 -0.07 -0.04 1.68 1.48 2x3fA1 LYS 185 HE2 -0.06 0.09 -0.32 -0.04 2.99 2.65 2x3fA1 LYS 185 HE3 -0.04 -0.01 -0.16 -0.04 2.99 2.73 2x3fA1 SER 186 H -0.37 0.27 0.21 -0.55 8.46 8.03 2x3fA1 SER 186 HA 0.01 0.09 0.57 -0.75 4.49 4.41 2x3fA1 SER 186 HB2 -0.04 0.22 -0.05 -0.04 3.95 4.04 2x3fA1 SER 186 HB3 -0.07 0.03 -0.01 -0.04 3.93 3.83 2x3fA1 SER 187 H 0.26 0.22 0.16 -0.55 8.46 8.55 2x3fA1 SER 187 HA 0.10 0.13 0.54 -0.75 4.49 4.50 2x3fA1 SER 187 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 2x3fA1 SER 187 HB3 -0.13 0.06 0.14 -0.04 3.93 3.95 2x3fA1 ARG 188 H -0.07 0.03 -0.28 -0.55 8.46 7.59 2x3fA1 ARG 188 HA -0.80 0.19 0.54 -0.75 4.34 3.52 2x3fA1 ARG 188 HB2 -0.04 0.02 0.03 -0.04 1.90 1.86 2x3fA1 ARG 188 HB3 -0.10 -0.03 0.08 -0.04 1.80 1.71 2x3fA1 ARG 188 HG2 -0.13 0.07 0.00 -0.04 1.67 1.57 2x3fA1 ARG 188 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.55 2x3fA1 ARG 188 HD2 0.11 0.01 0.06 -0.04 3.22 3.36 2x3fA1 ARG 188 HD3 0.16 0.01 0.09 -0.04 3.22 3.44 2x3fA1 ASN 189 H -0.13 0.40 -0.36 -0.55 8.53 7.89 2x3fA1 ASN 189 HA -0.08 0.02 0.38 -0.75 4.76 4.33 2x3fA1 ASN 189 HB2 -0.10 0.11 0.10 -0.04 2.88 2.94 2x3fA1 ASN 189 HB3 -0.09 0.00 0.03 -0.04 2.79 2.69 2x3fA1 ASN 189 HD21 -0.11 0.48 0.03 -0.04 7.03 7.40 2x3fA1 ASN 189 HD22 -0.13 -0.08 0.04 -0.04 7.74 7.53 2x3fA1 VAL 190 H -0.18 0.27 -0.37 -0.55 8.24 7.41 2x3fA1 VAL 190 HA -0.05 0.08 0.45 -0.75 4.13 3.86 2x3fA1 VAL 190 HB -0.09 -0.02 0.09 -0.04 2.12 2.07 2x3fA1 VAL 190 HG13 -0.16 0.05 -0.05 -0.04 0.97 0.77 2x3fA1 VAL 190 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 2x3fA1 TYR 191 H -0.12 0.33 -0.36 -0.55 8.29 7.58 2x3fA1 TYR 191 HA -0.02 0.12 0.46 -0.75 4.56 4.36 2x3fA1 TYR 191 HB2 0.01 0.05 -0.03 -0.04 3.06 3.05 2x3fA1 TYR 191 HB3 0.01 -0.14 -0.01 -0.04 2.98 2.80 2x3fA1 TYR 191 HD2 0.01 -0.03 -0.16 -0.04 7.15 6.93 2x3fA1 TYR 191 HE2 0.01 0.06 -0.05 -0.04 6.85 6.82 2x3fA1 LEU 192 H 0.01 0.41 -0.40 -0.55 8.37 7.85 2x3fA1 LEU 192 HA -0.02 -0.14 0.52 -0.75 4.35 3.96 2x3fA1 LEU 192 HB2 -0.08 0.23 0.13 -0.04 1.64 1.88 2x3fA1 LEU 192 HB3 -0.16 -0.08 -0.05 -0.04 1.64 1.31 2x3fA1 LEU 192 HG -0.06 -0.01 0.02 -0.04 1.64 1.55 2x3fA1 LEU 192 HD13 -0.15 0.01 0.01 -0.04 0.93 0.76 2x3fA1 LEU 192 HD23 -0.38 -0.03 -0.07 -0.04 0.89 0.36 2x3fA1 THR 193 H -0.03 -0.01 0.22 -0.55 8.28 7.91 2x3fA1 THR 193 HA -0.01 0.25 0.64 -0.75 4.39 4.52 2x3fA1 THR 193 HB -0.01 0.02 0.19 -0.04 4.32 4.48 2x3fA1 THR 193 HG23 0.01 0.04 0.12 -0.04 1.22 1.35 2x3fA1 GLU 194 H -0.02 0.21 0.17 -0.55 8.60 8.42 2x3fA1 GLU 194 HA -0.03 0.13 0.34 -0.75 4.29 3.98 2x3fA1 GLU 194 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 2x3fA1 GLU 194 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 2x3fA1 GLU 194 HG2 -0.01 0.06 0.08 -0.04 2.34 2.42 2x3fA1 GLU 194 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.42 2x3fA1 GLN 195 H -0.02 0.08 -0.11 -0.55 8.47 7.88 2x3fA1 GLN 195 HA -0.01 0.14 0.41 -0.75 4.36 4.15 2x3fA1 GLN 195 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 2x3fA1 GLN 195 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 2x3fA1 GLN 195 HG2 0.03 -0.02 -0.22 -0.04 2.40 2.14 2x3fA1 GLN 195 HG3 0.02 0.04 0.04 -0.04 2.39 2.45 2x3fA1 GLN 195 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 2x3fA1 GLN 195 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2x3fA1 GLU 196 H -0.05 0.04 -0.17 -0.55 8.60 7.88 2x3fA1 GLU 196 HA -0.12 0.07 0.59 -0.75 4.29 4.08 2x3fA1 GLU 196 HB2 -0.18 0.03 0.17 -0.04 2.09 2.06 2x3fA1 GLU 196 HB3 -0.64 0.02 0.07 -0.04 1.99 1.40 2x3fA1 GLU 196 HG2 0.12 0.06 0.09 -0.04 2.34 2.56 2x3fA1 GLU 196 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 2x3fA1 ARG 197 H -0.12 0.66 -0.22 -0.55 8.46 8.23 2x3fA1 ARG 197 HA -0.17 -0.03 0.41 -0.75 4.34 3.80 2x3fA1 ARG 197 HB2 -0.09 0.06 0.01 -0.04 1.90 1.83 2x3fA1 ARG 197 HB3 -0.07 0.26 0.14 -0.04 1.80 2.09 2x3fA1 ARG 197 HG2 -0.06 0.01 -0.03 -0.04 1.67 1.55 2x3fA1 ARG 197 HG3 -0.06 -0.00 -0.20 -0.04 1.67 1.36 2x3fA1 ARG 197 HD2 -0.09 -0.07 0.07 -0.04 3.22 3.09 2x3fA1 ARG 197 HD3 -0.08 0.07 0.01 -0.04 3.22 3.17 2x3fA1 GLN 198 H -0.05 0.30 -0.24 -0.55 8.47 7.94 2x3fA1 GLN 198 HA -0.03 0.03 0.48 -0.75 4.36 4.08 2x3fA1 GLN 198 HB2 0.01 0.13 0.17 -0.04 2.15 2.42 2x3fA1 GLN 198 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2x3fA1 GLN 198 HG2 -0.02 0.03 0.07 -0.04 2.40 2.43 2x3fA1 GLN 198 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 2x3fA1 GLN 198 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 2x3fA1 GLN 198 HE22 0.00 -0.00 0.00 -0.04 7.69 7.66 2x3fA1 GLU 199 H -0.00 0.38 -0.06 -0.55 8.60 8.37 2x3fA1 GLU 199 HA 0.27 0.17 0.64 -0.75 4.29 4.62 2x3fA1 GLU 199 HB2 0.08 -0.03 0.26 -0.04 2.09 2.36 2x3fA1 GLU 199 HB3 0.26 -0.07 0.16 -0.04 1.99 2.30 2x3fA1 GLU 199 HG2 0.12 0.28 0.18 -0.04 2.34 2.88 2x3fA1 GLU 199 HG3 0.07 0.13 0.15 -0.04 2.34 2.65 2x3fA1 ALA 200 H -0.13 0.68 -0.11 -0.55 8.40 8.29 2x3fA1 ALA 200 HA 0.20 -0.03 0.19 -0.75 4.34 3.95 2x3fA1 ALA 200 HB3 -0.24 0.00 0.08 -0.04 1.41 1.21 2x3fA1 VAL 201 H -0.05 0.36 -0.53 -0.55 8.24 7.47 2x3fA1 VAL 201 HA -0.05 -0.09 0.30 -0.75 4.13 3.53 2x3fA1 VAL 201 HB -0.24 0.18 0.04 -0.04 2.12 2.06 2x3fA1 VAL 201 HG13 -0.13 -0.04 0.02 -0.04 0.97 0.78 2x3fA1 VAL 201 HG23 -0.08 0.00 0.04 -0.04 0.95 0.87 2x3fA1 HIS 202 H 0.08 0.70 -0.33 -0.55 8.41 8.32 2x3fA1 HIS 202 HA 0.10 0.00 0.40 -0.75 4.63 4.37 2x3fA1 HIS 202 HB2 0.09 0.17 0.03 -0.04 3.26 3.51 2x3fA1 HIS 202 HB3 0.08 -0.03 0.02 -0.04 3.20 3.22 2x3fA1 HIS 202 HD2 0.06 0.09 0.18 -0.04 6.97 7.25 2x3fA1 HIS 202 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.58 2x3fA1 LEU 203 H 0.14 0.46 -0.28 -0.55 8.37 8.15 2x3fA1 LEU 203 HA 0.12 0.08 0.50 -0.75 4.35 4.29 2x3fA1 LEU 203 HB2 0.09 0.14 0.10 -0.04 1.64 1.93 2x3fA1 LEU 203 HB3 0.06 -0.04 -0.13 -0.04 1.64 1.49 2x3fA1 LEU 203 HG 0.09 -0.00 -0.09 -0.04 1.64 1.60 2x3fA1 LEU 203 HD13 0.23 0.01 -0.06 -0.04 0.93 1.07 2x3fA1 LEU 203 HD23 0.11 -0.01 -0.19 -0.04 0.89 0.76 2x3fA1 SER 204 H 0.03 0.23 -0.12 -0.55 8.46 8.04 2x3fA1 SER 204 HA -0.00 0.01 0.40 -0.75 4.49 4.14 2x3fA1 SER 204 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 2x3fA1 SER 204 HB3 -0.01 0.02 0.07 -0.04 3.93 3.96 2x3fA1 LYS 205 H 0.01 0.43 -0.14 -0.55 8.42 8.16 2x3fA1 LYS 205 HA -0.05 0.03 0.44 -0.75 4.32 3.99 2x3fA1 LYS 205 HB2 0.15 0.04 0.09 -0.04 1.87 2.11 2x3fA1 LYS 205 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2x3fA1 LYS 205 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2x3fA1 LYS 205 HG3 -0.07 0.12 0.02 -0.04 1.46 1.49 2x3fA1 LYS 205 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 2x3fA1 LYS 205 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2x3fA1 LYS 205 HE2 -0.08 -0.00 -0.01 -0.04 2.99 2.86 2x3fA1 LYS 205 HE3 -0.25 0.02 -0.09 -0.04 2.99 2.64 2x3fA1 SER 206 H 0.06 0.54 -0.35 -0.55 8.46 8.16 2x3fA1 SER 206 HA -0.38 0.02 0.43 -0.75 4.49 3.80 2x3fA1 SER 206 HB2 0.07 -0.06 0.11 -0.04 3.95 4.04 2x3fA1 SER 206 HB3 0.25 0.17 0.13 -0.04 3.93 4.44 2x3fA1 LEU 207 H -0.03 0.43 -0.26 -0.55 8.37 7.97 2x3fA1 LEU 207 HA -0.04 0.01 0.54 -0.75 4.35 4.11 2x3fA1 LEU 207 HB2 -0.02 0.19 0.08 -0.04 1.64 1.85 2x3fA1 LEU 207 HB3 -0.03 -0.07 -0.04 -0.04 1.64 1.46 2x3fA1 LEU 207 HG -0.00 0.19 -0.06 -0.04 1.64 1.72 2x3fA1 LEU 207 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.59 2x3fA1 LEU 207 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.65 2x3fA1 LEU 208 H -0.06 0.44 -0.17 -0.55 8.37 8.03 2x3fA1 LEU 208 HA -0.04 0.03 0.54 -0.75 4.35 4.12 2x3fA1 LEU 208 HB2 -0.07 0.15 0.14 -0.04 1.64 1.82 2x3fA1 LEU 208 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.56 2x3fA1 LEU 208 HG -0.04 0.14 0.02 -0.04 1.64 1.72 2x3fA1 LEU 208 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2x3fA1 LEU 208 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 2x3fA1 LEU 209 H -0.15 0.49 -0.21 -0.55 8.37 7.95 2x3fA1 LEU 209 HA -0.09 0.03 0.51 -0.75 4.35 4.04 2x3fA1 LEU 209 HB2 -0.35 0.04 0.10 -0.04 1.64 1.39 2x3fA1 LEU 209 HB3 -0.23 0.20 0.19 -0.04 1.64 1.76 2x3fA1 LEU 209 HG -0.08 -0.03 -0.27 -0.04 1.64 1.21 2x3fA1 LEU 209 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 2x3fA1 LEU 209 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.57 2x3fA1 ALA 210 H -0.06 0.54 -0.12 -0.55 8.40 8.21 2x3fA1 ALA 210 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 2x3fA1 ALA 210 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 2x3fA1 GLN 211 H -0.02 0.54 -0.26 -0.55 8.47 8.18 2x3fA1 GLN 211 HA 0.03 0.00 0.46 -0.75 4.36 4.09 2x3fA1 GLN 211 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 2x3fA1 GLN 211 HB3 -0.01 0.12 0.16 -0.04 2.02 2.25 2x3fA1 GLN 211 HG2 0.04 -0.00 -0.19 -0.04 2.40 2.20 2x3fA1 GLN 211 HG3 0.00 -0.05 0.03 -0.04 2.39 2.33 2x3fA1 GLN 211 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 2x3fA1 GLN 211 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 2x3fA1 ALA 212 H -0.00 0.57 -0.18 -0.55 8.40 8.25 2x3fA1 ALA 212 HA 0.03 0.02 0.46 -0.75 4.34 4.09 2x3fA1 ALA 212 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 2x3fA1 LEU 213 H 0.02 0.59 -0.13 -0.55 8.37 8.31 2x3fA1 LEU 213 HA 0.01 0.01 0.33 -0.75 4.35 3.95 2x3fA1 LEU 213 HB2 0.04 0.12 0.15 -0.04 1.64 1.91 2x3fA1 LEU 213 HB3 0.03 -0.10 -0.02 -0.04 1.64 1.51 2x3fA1 LEU 213 HG -0.00 0.23 0.05 -0.04 1.64 1.87 2x3fA1 LEU 213 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 2x3fA1 LEU 213 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2x3fA1 TYR 214 H 0.16 0.54 -0.20 -0.55 8.29 8.23 2x3fA1 TYR 214 HA 0.00 0.19 0.51 -0.75 4.56 4.51 2x3fA1 TYR 214 HB2 -0.00 -0.03 0.07 -0.04 3.06 3.06 2x3fA1 TYR 214 HB3 -0.00 0.09 0.16 -0.04 2.98 3.19 2x3fA1 TYR 214 HD2 0.00 0.04 -0.14 -0.04 7.15 7.01 2x3fA1 TYR 214 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 2x3fA1 GLN 215 H 0.15 0.73 -0.03 -0.55 8.47 8.77 2x3fA1 GLN 215 HA 0.04 -0.03 0.44 -0.75 4.36 4.06 2x3fA1 GLN 215 HB2 0.07 0.17 0.23 -0.04 2.15 2.58 2x3fA1 GLN 215 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 2x3fA1 GLN 215 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 2x3fA1 GLN 215 HG3 0.04 -0.02 0.07 -0.04 2.39 2.43 2x3fA1 GLN 215 HE21 0.14 -0.06 -0.00 -0.04 6.97 7.01 2x3fA1 GLN 215 HE22 0.15 0.02 0.02 -0.04 7.69 7.85 2x3fA1 ASP 216 H -0.00 0.66 -0.17 -0.55 8.40 8.34 2x3fA1 ASP 216 HA -0.02 0.05 0.51 -0.75 4.63 4.41 2x3fA1 ASP 216 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 2x3fA1 ASP 216 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 2x3fA1 GLY 217 H -0.11 0.33 -0.48 -0.55 8.43 7.62 2x3fA1 GLY 217 HA2 -0.16 0.04 0.18 -0.51 4.01 3.56 2x3fA1 GLY 217 HA3 -0.07 0.09 0.60 -0.51 4.01 4.11 2x3fA1 GLU 218 H -0.06 0.58 0.14 -0.55 8.60 8.72 2x3fA1 GLU 218 HA -0.02 -0.02 0.55 -0.75 4.29 4.04 2x3fA1 GLU 218 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 2x3fA1 GLU 218 HB3 0.02 -0.02 -0.25 -0.04 1.99 1.70 2x3fA1 GLU 218 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.19 2x3fA1 GLU 218 HG3 0.03 -0.04 -0.23 -0.04 2.34 2.06 2x3fA1 ARG 219 H -0.01 0.02 0.25 -0.55 8.46 8.17 2x3fA1 ARG 219 HA 0.05 0.22 0.73 -0.75 4.34 4.58 2x3fA1 ARG 219 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 2x3fA1 ARG 219 HB3 0.02 -0.05 0.20 -0.04 1.80 1.93 2x3fA1 ARG 219 HG2 -0.09 0.15 -0.43 -0.04 1.67 1.26 2x3fA1 ARG 219 HG3 -0.04 -0.01 -0.02 -0.04 1.67 1.56 2x3fA1 ARG 219 HD2 0.03 0.12 0.03 -0.04 3.22 3.36 2x3fA1 ARG 219 HD3 -0.04 0.10 0.04 -0.04 3.22 3.27 2x3fA1 GLN 220 H 0.02 0.05 0.15 -0.55 8.47 8.14 2x3fA1 GLN 220 HA 0.03 0.23 0.93 -0.75 4.36 4.80 2x3fA1 GLN 220 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 2x3fA1 GLN 220 HB3 0.02 -0.08 0.20 -0.04 2.02 2.12 2x3fA1 GLN 220 HG2 0.03 -0.24 -0.01 -0.04 2.40 2.14 2x3fA1 GLN 220 HG3 0.03 0.11 0.11 -0.04 2.39 2.60 2x3fA1 GLN 220 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 2x3fA1 GLN 220 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2x3fA1 SER 221 H 0.04 0.84 0.32 -0.55 8.46 9.12 2x3fA1 SER 221 HA 0.03 0.03 0.27 -0.75 4.49 4.07 2x3fA1 SER 221 HB2 0.02 0.06 0.24 -0.04 3.95 4.22 2x3fA1 SER 221 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 2x3fA1 LYS 222 H 0.04 0.17 -0.09 -0.55 8.42 7.98 2x3fA1 LYS 222 HA 0.03 0.08 0.31 -0.75 4.32 3.99 2x3fA1 LYS 222 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 2x3fA1 LYS 222 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 2x3fA1 LYS 222 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 2x3fA1 LYS 222 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 2x3fA1 LYS 222 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2x3fA1 LYS 222 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 2x3fA1 LYS 222 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2x3fA1 LYS 222 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2x3fA1 VAL 223 H 0.03 0.18 -0.33 -0.55 8.24 7.56 2x3fA1 VAL 223 HA 0.02 0.07 0.38 -0.75 4.13 3.85 2x3fA1 VAL 223 HB 0.02 0.10 0.11 -0.04 2.12 2.31 2x3fA1 VAL 223 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 2x3fA1 VAL 223 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 2x3fA1 ILE 224 H 0.03 0.39 -0.12 -0.55 8.25 8.00 2x3fA1 ILE 224 HA 0.02 0.03 0.41 -0.75 4.18 3.89 2x3fA1 ILE 224 HB 0.03 0.09 0.11 -0.04 1.89 2.08 2x3fA1 ILE 224 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.43 2x3fA1 ILE 224 HG13 0.05 0.02 -0.10 -0.04 1.21 1.13 2x3fA1 ILE 224 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2x3fA1 ILE 224 HD13 0.10 0.03 -0.17 -0.04 0.88 0.79 2x3fA1 ILE 225 H 0.02 0.69 -0.08 -0.55 8.25 8.34 2x3fA1 ILE 225 HA 0.02 -0.02 0.24 -0.75 4.18 3.67 2x3fA1 ILE 225 HB 0.02 0.06 0.09 -0.04 1.89 2.02 2x3fA1 ILE 225 HG12 0.01 -0.01 -0.20 -0.04 1.49 1.25 2x3fA1 ILE 225 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 2x3fA1 ILE 225 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 2x3fA1 ILE 225 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 2x3fA1 ASP 226 H 0.02 0.54 -0.18 -0.55 8.40 8.24 2x3fA1 ASP 226 HA 0.03 0.02 0.52 -0.75 4.63 4.44 2x3fA1 ASP 226 HB2 0.02 0.08 0.20 -0.04 2.71 2.96 2x3fA1 ASP 226 HB3 0.02 -0.04 0.04 -0.04 2.70 2.69 2x3fA1 LYS 227 H 0.03 0.61 -0.09 -0.55 8.42 8.42 2x3fA1 LYS 227 HA 0.05 0.00 0.33 -0.75 4.32 3.95 2x3fA1 LYS 227 HB2 0.02 0.10 0.18 -0.04 1.87 2.13 2x3fA1 LYS 227 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 2x3fA1 LYS 227 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 2x3fA1 LYS 227 HG3 0.03 0.06 0.08 -0.04 1.46 1.59 2x3fA1 LYS 227 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 2x3fA1 LYS 227 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2x3fA1 LYS 227 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 2x3fA1 LYS 227 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2x3fA1 VAL 228 H 0.03 0.70 -0.04 -0.55 8.24 8.38 2x3fA1 VAL 228 HA 0.06 0.02 0.52 -0.75 4.13 3.97 2x3fA1 VAL 228 HB 0.03 0.07 0.07 -0.04 2.12 2.24 2x3fA1 VAL 228 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 2x3fA1 VAL 228 HG23 -0.00 0.06 0.01 -0.04 0.95 0.97 2x3fA1 THR 229 H 0.04 0.61 -0.18 -0.55 8.28 8.21 2x3fA1 THR 229 HA 0.05 -0.03 0.39 -0.75 4.39 4.04 2x3fA1 THR 229 HB 0.03 0.06 0.21 -0.04 4.32 4.58 2x3fA1 THR 229 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2x3fA1 GLN 230 H 0.06 0.80 0.01 -0.55 8.47 8.79 2x3fA1 GLN 230 HA 0.03 -0.01 0.43 -0.75 4.36 4.05 2x3fA1 GLN 230 HB2 0.06 0.09 0.14 -0.04 2.15 2.40 2x3fA1 GLN 230 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.98 2x3fA1 GLN 230 HG2 0.02 -0.04 0.04 -0.04 2.40 2.38 2x3fA1 GLN 230 HG3 0.03 0.10 0.08 -0.04 2.39 2.56 2x3fA1 GLN 230 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2x3fA1 GLN 230 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2x3fA1 TYR 231 H 0.20 0.52 -0.23 -0.55 8.29 8.22 2x3fA1 TYR 231 HA 0.12 0.00 0.43 -0.75 4.56 4.36 2x3fA1 TYR 231 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 2x3fA1 TYR 231 HB3 0.04 0.11 0.20 -0.04 2.98 3.29 2x3fA1 TYR 231 HD2 0.06 0.02 -0.10 -0.04 7.15 7.09 2x3fA1 TYR 231 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.75 2x3fA1 LEU 232 H 0.18 0.61 -0.08 -0.55 8.37 8.53 2x3fA1 LEU 232 HA 0.05 -0.02 0.39 -0.75 4.35 4.02 2x3fA1 LEU 232 HB2 0.06 0.13 0.17 -0.04 1.64 1.96 2x3fA1 LEU 232 HB3 0.04 -0.08 -0.05 -0.04 1.64 1.51 2x3fA1 LEU 232 HG 0.18 0.16 0.04 -0.04 1.64 1.97 2x3fA1 LEU 232 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.82 2x3fA1 LEU 232 HD23 0.17 -0.02 -0.15 -0.04 0.89 0.85 2x3fA1 GLU 233 H 0.01 0.61 -0.09 -0.55 8.60 8.58 2x3fA1 GLU 233 HA -0.03 0.04 0.36 -0.75 4.29 3.91 2x3fA1 GLU 233 HB2 -0.02 0.10 0.17 -0.04 2.09 2.30 2x3fA1 GLU 233 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.88 2x3fA1 GLU 233 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 2x3fA1 GLU 233 HG3 -0.00 0.09 0.07 -0.04 2.34 2.45 2x3fA1 SER 234 H -0.10 0.44 -0.23 -0.55 8.46 8.03 2x3fA1 SER 234 HA -0.17 0.08 0.61 -0.75 4.49 4.25 2x3fA1 SER 234 HB2 -0.30 -0.08 0.14 -0.04 3.95 3.67 2x3fA1 SER 234 HB3 -0.15 -0.03 0.09 -0.04 3.93 3.80 2x3fA1 HIS 235 H -0.14 0.39 -0.38 -0.55 8.41 7.73 2x3fA1 HIS 235 HA -0.27 0.16 1.00 -0.75 4.63 4.76 2x3fA1 HIS 235 HB2 -0.57 0.10 0.09 -0.04 3.26 2.83 2x3fA1 HIS 235 HB3 -1.07 -0.11 0.08 -0.04 3.20 2.06 2x3fA1 HIS 235 HD2 -0.50 -0.05 0.02 -0.04 6.97 6.40 2x3fA1 HIS 235 HE1 -0.39 -0.06 -0.03 -0.04 7.75 7.23 2x3fA1 ILE 236 H -0.03 0.51 0.15 -0.55 8.25 8.34 2x3fA1 ILE 236 HA 0.12 0.12 1.04 -0.75 4.18 4.71 2x3fA1 ILE 236 HB 0.30 -0.22 0.05 -0.04 1.89 1.98 2x3fA1 ILE 236 HG12 0.00 0.26 -0.07 -0.04 1.49 1.64 2x3fA1 ILE 236 HG13 -0.05 0.05 -0.31 -0.04 1.21 0.85 2x3fA1 ILE 236 HG23 0.19 0.04 -0.21 -0.04 0.93 0.92 2x3fA1 ILE 236 HD13 -0.11 -0.04 -0.19 -0.04 0.88 0.49 2x3fA1 SER 237 H 0.19 0.04 0.15 -0.55 8.46 8.30 2x3fA1 SER 237 HA 0.02 0.26 0.73 -0.75 4.49 4.74 2x3fA1 SER 237 HB2 0.06 0.03 0.12 -0.04 3.95 4.11 2x3fA1 SER 237 HB3 0.07 0.03 0.06 -0.04 3.93 4.04 2x3fA1 GLY 238 H -0.07 -0.06 -0.18 -0.55 8.43 7.58 2x3fA1 GLY 238 HA2 -0.24 0.11 0.42 -0.51 4.01 3.79 2x3fA1 GLY 238 HA3 -0.95 -0.08 0.08 -0.51 4.01 2.55 2x3fA1 ARG 239 H -0.19 0.63 0.26 -0.55 8.46 8.60 2x3fA1 ARG 239 HA -0.09 0.12 0.64 -0.75 4.34 4.26 2x3fA1 ARG 239 HB2 -0.06 0.05 0.11 -0.04 1.90 1.96 2x3fA1 ARG 239 HB3 -0.08 0.00 0.24 -0.04 1.80 1.92 2x3fA1 ARG 239 HG2 -0.05 -0.08 -0.30 -0.04 1.67 1.20 2x3fA1 ARG 239 HG3 -0.04 0.04 -0.09 -0.04 1.67 1.53 2x3fA1 ARG 239 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2x3fA1 ARG 239 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.13 2x3fA1 ILE 240 H -0.07 0.23 0.11 -0.55 8.25 7.97 2x3fA1 ILE 240 HA -0.08 0.04 0.61 -0.75 4.18 4.01 2x3fA1 ILE 240 HB -0.03 0.01 0.17 -0.04 1.89 2.00 2x3fA1 ILE 240 HG12 -0.05 -0.04 -0.12 -0.04 1.49 1.24 2x3fA1 ILE 240 HG13 -0.06 0.11 -0.02 -0.04 1.21 1.20 2x3fA1 ILE 240 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2x3fA1 ILE 240 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 2x3fA1 GLU 241 H -0.05 0.42 0.40 -0.55 8.60 8.82 2x3fA1 GLU 241 HA -0.03 0.10 0.45 -0.75 4.29 4.07 2x3fA1 GLU 241 HB2 -0.03 -0.02 -0.06 -0.04 2.09 1.94 2x3fA1 GLU 241 HB3 -0.02 -0.03 -0.08 -0.04 1.99 1.82 2x3fA1 GLU 241 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 2x3fA1 GLU 241 HG3 -0.04 -0.01 -0.07 -0.04 2.34 2.19 2x3fA1 GLU 242 H -0.03 0.40 0.22 -0.55 8.60 8.65 2x3fA1 GLU 242 HA -0.01 0.18 0.60 -0.75 4.29 4.30 2x3fA1 GLU 242 HB2 -0.03 -0.11 -0.06 -0.04 2.09 1.85 2x3fA1 GLU 242 HB3 -0.05 -0.01 -0.18 -0.04 1.99 1.71 2x3fA1 GLU 242 HG2 -0.02 0.42 -0.05 -0.04 2.34 2.65 2x3fA1 GLU 242 HG3 -0.03 -0.06 -0.21 -0.04 2.34 2.00 2x3fA1 VAL 243 H -0.01 0.29 0.05 -0.55 8.24 8.03 2x3fA1 VAL 243 HA -0.03 0.29 0.63 -0.75 4.13 4.26 2x3fA1 VAL 243 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 2x3fA1 VAL 243 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 2x3fA1 VAL 243 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 2x3fA1 ALA 244 H -0.07 0.55 0.28 -0.55 8.40 8.61 2x3fA1 ALA 244 HA 0.03 0.20 0.99 -0.75 4.34 4.81 2x3fA1 ALA 244 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.28 2x3fA1 VAL 245 H 0.08 0.23 0.17 -0.55 8.24 8.17 2x3fA1 VAL 245 HA -0.03 0.32 1.04 -0.75 4.13 4.70 2x3fA1 VAL 245 HB -0.02 0.02 0.19 -0.04 2.12 2.26 2x3fA1 VAL 245 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.76 2x3fA1 VAL 245 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 2x3fA1 TYR 246 H 0.08 0.62 0.28 -0.55 8.29 8.72 2x3fA1 TYR 246 HA 0.00 0.14 0.88 -0.75 4.56 4.83 2x3fA1 TYR 246 HB2 0.00 -0.01 -0.05 -0.04 3.06 2.96 2x3fA1 TYR 246 HB3 0.23 0.08 -0.15 -0.04 2.98 3.09 2x3fA1 TYR 246 HD2 -0.01 -0.08 -0.64 -0.04 7.15 6.37 2x3fA1 TYR 246 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.80 2x3fA1 SER 247 H 0.08 0.61 0.24 -0.55 8.46 8.84 2x3fA1 SER 247 HA 0.14 0.28 0.69 -0.75 4.49 4.86 2x3fA1 SER 247 HB2 0.06 0.11 0.14 -0.04 3.95 4.21 2x3fA1 SER 247 HB3 0.04 0.10 0.15 -0.04 3.93 4.18 2x3fA1 TYR 248 H 0.16 0.78 0.21 -0.55 8.29 8.90 2x3fA1 TYR 248 HA -0.08 0.01 0.71 -0.75 4.56 4.45 2x3fA1 TYR 248 HB2 0.01 -0.01 -0.33 -0.04 3.06 2.69 2x3fA1 TYR 248 HB3 -0.03 0.08 -0.22 -0.04 2.98 2.76 2x3fA1 TYR 248 HD2 -0.61 0.03 -0.18 -0.04 7.15 6.35 2x3fA1 TYR 248 HE2 -0.35 0.01 -0.18 -0.04 6.85 6.29 2x3fA1 PRO 249 HA -1.51 0.04 0.27 -0.51 4.44 2.73 2x3fA1 PRO 249 HB2 -0.50 0.04 0.08 -0.04 2.28 1.86 2x3fA1 PRO 249 HB3 -0.95 0.03 0.05 -0.04 2.02 1.10 2x3fA1 PRO 249 HG2 -0.23 0.05 -0.07 -0.04 2.03 1.74 2x3fA1 PRO 249 HG3 -0.24 0.07 0.03 -0.04 2.03 1.85 2x3fA1 PRO 249 HD2 -0.14 0.09 0.22 -0.04 3.68 3.80 2x3fA1 PRO 249 HD3 -0.17 0.15 0.25 -0.04 3.65 3.83 2x3fA1 GLN 250 H -0.12 0.10 -0.28 -0.55 8.47 7.63 2x3fA1 GLN 250 HA -0.10 0.14 0.26 -0.75 4.36 3.91 2x3fA1 GLN 250 HB2 -0.01 -0.06 -0.10 -0.04 2.15 1.94 2x3fA1 GLN 250 HB3 -0.02 0.04 -0.04 -0.04 2.02 1.96 2x3fA1 GLN 250 HG2 -0.03 0.04 -0.05 -0.04 2.40 2.32 2x3fA1 GLN 250 HG3 -0.07 0.03 -0.09 -0.04 2.39 2.22 2x3fA1 GLN 250 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 2x3fA1 GLN 250 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.60 2x3fA1 LEU 251 H 0.07 0.25 -0.37 -0.55 8.37 7.77 2x3fA1 LEU 251 HA 0.37 0.10 0.22 -0.75 4.35 4.29 2x3fA1 LEU 251 HB2 0.02 0.15 -0.45 -0.04 1.64 1.32 2x3fA1 LEU 251 HB3 0.13 -0.05 0.16 -0.04 1.64 1.84 2x3fA1 LEU 251 HG 0.17 -0.10 -0.05 -0.04 1.64 1.62 2x3fA1 LEU 251 HD13 -0.01 0.07 -0.17 -0.04 0.93 0.78 2x3fA1 LEU 251 HD23 -0.09 0.04 -0.01 -0.04 0.89 0.79 2x3fA1 VAL 252 H 0.13 0.05 -0.04 -0.55 8.24 7.84 2x3fA1 VAL 252 HA 0.06 0.20 0.89 -0.75 4.13 4.52 2x3fA1 VAL 252 HB -0.01 -0.07 0.03 -0.04 2.12 2.03 2x3fA1 VAL 252 HG13 -0.05 0.05 -0.06 -0.04 0.97 0.87 2x3fA1 VAL 252 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 2x3fA1 GLU 253 H -0.36 0.15 0.11 -0.55 8.60 7.95 2x3fA1 GLU 253 HA -1.52 0.04 0.42 -0.75 4.29 2.47 2x3fA1 GLU 253 HB2 -0.65 -0.02 0.13 -0.04 2.09 1.51 2x3fA1 GLU 253 HB3 -0.40 -0.00 0.08 -0.04 1.99 1.62 2x3fA1 GLU 253 HG2 -0.56 0.18 -0.06 -0.04 2.34 1.85 2x3fA1 GLU 253 HG3 -0.52 -0.06 0.08 -0.04 2.34 1.80 2x3fA1 GLN 254 H -0.41 0.60 0.44 -0.55 8.47 8.56 2x3fA1 GLN 254 HA -0.24 0.15 0.89 -0.75 4.36 4.40 2x3fA1 GLN 254 HB2 -0.09 0.01 -0.10 -0.04 2.15 1.92 2x3fA1 GLN 254 HB3 -0.06 -0.00 -0.19 -0.04 2.02 1.73 2x3fA1 GLN 254 HG2 -0.09 -0.08 -0.06 -0.04 2.40 2.13 2x3fA1 GLN 254 HG3 -0.00 0.02 -0.22 -0.04 2.39 2.14 2x3fA1 GLN 254 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 2x3fA1 GLN 254 HE22 -0.12 0.21 -0.39 -0.04 7.69 7.35 2x3fA1 HIS 255 H -0.07 0.14 0.16 -0.55 8.41 8.09 2x3fA1 HIS 255 HA -0.02 0.12 0.92 -0.75 4.63 4.89 2x3fA1 HIS 255 HB2 -0.02 -0.01 0.18 -0.04 3.26 3.37 2x3fA1 HIS 255 HB3 -0.01 -0.01 0.07 -0.04 3.20 3.20 2x3fA1 HIS 255 HD2 -0.03 0.04 -0.00 -0.04 6.97 6.92 2x3fA1 HIS 255 HE1 -0.03 0.00 -0.05 -0.04 7.75 7.62 2x3fA1 GLU 256 H 0.09 0.15 0.21 -0.55 8.60 8.50 2x3fA1 GLU 256 HA 0.04 0.21 0.99 -0.75 4.29 4.78 2x3fA1 GLU 256 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 2x3fA1 GLU 256 HB3 0.03 0.09 0.02 -0.04 1.99 2.09 2x3fA1 GLU 256 HG2 0.06 -0.11 -0.09 -0.04 2.34 2.16 2x3fA1 GLU 256 HG3 0.03 0.05 0.01 -0.04 2.34 2.38 2x3fA1 ILE 257 H 0.04 0.69 0.27 -0.55 8.25 8.70 2x3fA1 ILE 257 HA 0.04 -0.02 0.17 -0.75 4.18 3.61 2x3fA1 ILE 257 HB 0.11 0.00 0.17 -0.04 1.89 2.12 2x3fA1 ILE 257 HG12 0.05 -0.03 -0.18 -0.04 1.49 1.28 2x3fA1 ILE 257 HG13 0.05 -0.01 -0.16 -0.04 1.21 1.05 2x3fA1 ILE 257 HG23 0.18 0.00 -0.27 -0.04 0.93 0.79 2x3fA1 ILE 257 HD13 0.12 -0.01 -0.19 -0.04 0.88 0.76 2x3fA1 THR 258 H 0.04 0.26 0.24 -0.55 8.28 8.28 2x3fA1 THR 258 HA 0.06 0.13 0.54 -0.75 4.39 4.37 2x3fA1 THR 258 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 2x3fA1 THR 258 HG23 0.03 0.02 -0.19 -0.04 1.22 1.03 2x3fA1 GLY 259 H 0.06 0.09 0.11 -0.55 8.43 8.15 2x3fA1 GLY 259 HA2 0.05 0.14 0.33 -0.51 4.01 4.02 2x3fA1 GLY 259 HA3 0.04 0.05 0.39 -0.51 4.01 3.97 2x3fA1 ARG 260 H 0.05 0.10 0.17 -0.55 8.46 8.22 2x3fA1 ARG 260 HA 0.05 0.22 0.64 -0.75 4.34 4.49 2x3fA1 ARG 260 HB2 0.05 -0.16 0.00 -0.04 1.90 1.75 2x3fA1 ARG 260 HB3 0.06 0.05 0.24 -0.04 1.80 2.11 2x3fA1 ARG 260 HG2 0.15 -0.04 -0.10 -0.04 1.67 1.64 2x3fA1 ARG 260 HG3 0.06 0.14 -0.07 -0.04 1.67 1.76 2x3fA1 ARG 260 HD2 0.05 0.02 -0.00 -0.04 3.22 3.24 2x3fA1 ARG 260 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 2x3fA1 ILE 261 H 0.03 0.75 0.41 -0.55 8.25 8.90 2x3fA1 ILE 261 HA 0.19 0.05 0.99 -0.75 4.18 4.67 2x3fA1 ILE 261 HB 0.08 -0.01 -0.07 -0.04 1.89 1.85 2x3fA1 ILE 261 HG12 -0.04 0.14 -0.07 -0.04 1.49 1.47 2x3fA1 ILE 261 HG13 -0.06 -0.11 -0.15 -0.04 1.21 0.86 2x3fA1 ILE 261 HG23 0.06 -0.00 -0.39 -0.04 0.93 0.56 2x3fA1 ILE 261 HD13 -0.04 -0.02 -0.18 -0.04 0.88 0.59 2x3fA1 PHE 262 H 0.45 0.72 0.27 -0.55 8.34 9.23 2x3fA1 PHE 262 HA -0.08 0.28 0.73 -0.75 4.62 4.79 2x3fA1 PHE 262 HB2 -0.18 0.04 -0.02 -0.04 3.15 2.94 2x3fA1 PHE 262 HB3 -0.24 -0.01 -0.04 -0.04 3.06 2.72 2x3fA1 PHE 262 HD2 0.00 0.11 -0.13 -0.04 7.28 7.22 2x3fA1 PHE 262 HE2 0.06 -0.04 -0.11 -0.04 7.38 7.25 2x3fA1 PHE 262 HZ -0.02 -0.05 -0.10 -0.04 7.32 7.11 2x3fA1 ILE 263 H -0.03 0.64 0.33 -0.55 8.25 8.64 2x3fA1 ILE 263 HA -0.16 0.39 1.13 -0.75 4.18 4.78 2x3fA1 ILE 263 HB -0.06 -0.05 0.19 -0.04 1.89 1.93 2x3fA1 ILE 263 HG12 -0.04 0.01 -0.04 -0.04 1.49 1.37 2x3fA1 ILE 263 HG13 -0.06 -0.06 -0.19 -0.04 1.21 0.86 2x3fA1 ILE 263 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.76 2x3fA1 ILE 263 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 2x3fA1 SER 264 H -0.24 0.52 0.33 -0.55 8.46 8.53 2x3fA1 SER 264 HA -0.11 0.28 1.16 -0.75 4.49 5.06 2x3fA1 SER 264 HB2 -0.14 0.04 0.06 -0.04 3.95 3.86 2x3fA1 SER 264 HB3 -0.65 -0.04 -0.17 -0.04 3.93 3.03 2x3fA1 LEU 265 H -0.04 0.63 0.44 -0.55 8.37 8.86 2x3fA1 LEU 265 HA -0.03 0.37 0.98 -0.75 4.35 4.92 2x3fA1 LEU 265 HB2 0.01 -0.11 -0.00 -0.04 1.64 1.49 2x3fA1 LEU 265 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 2x3fA1 LEU 265 HG -0.02 -0.03 -0.28 -0.04 1.64 1.27 2x3fA1 LEU 265 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 2x3fA1 LEU 265 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 2x3fA1 ALA 266 H -0.02 0.54 0.33 -0.55 8.40 8.71 2x3fA1 ALA 266 HA 0.00 0.29 0.76 -0.75 4.34 4.64 2x3fA1 ALA 266 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 2x3fA1 VAL 267 H 0.00 0.71 0.28 -0.55 8.24 8.68 2x3fA1 VAL 267 HA -0.11 0.21 1.07 -0.75 4.13 4.55 2x3fA1 VAL 267 HB -0.03 -0.07 0.02 -0.04 2.12 2.00 2x3fA1 VAL 267 HG13 -0.58 0.01 -0.39 -0.04 0.97 -0.03 2x3fA1 VAL 267 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.62 2x3fA1 LYS 268 H -0.15 0.79 0.28 -0.55 8.42 8.78 2x3fA1 LYS 268 HA 0.00 0.14 1.02 -0.75 4.32 4.73 2x3fA1 LYS 268 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.79 2x3fA1 LYS 268 HB3 -0.06 -0.03 0.21 -0.04 1.79 1.88 2x3fA1 LYS 268 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.36 2x3fA1 LYS 268 HG3 -0.00 0.07 -0.17 -0.04 1.46 1.32 2x3fA1 LYS 268 HD2 0.06 0.05 -0.26 -0.04 1.69 1.50 2x3fA1 LYS 268 HD3 0.03 -0.10 -0.09 -0.04 1.68 1.49 2x3fA1 LYS 268 HE2 0.03 0.12 -0.16 -0.04 2.99 2.94 2x3fA1 LYS 268 HE3 0.05 0.01 -0.30 -0.04 2.99 2.71 2x3fA1 PHE 269 H 0.18 0.58 0.22 -0.55 8.34 8.77 2x3fA1 PHE 269 HA 0.02 0.08 0.72 -0.75 4.62 4.69 2x3fA1 PHE 269 HB2 0.05 0.10 0.13 -0.04 3.15 3.38 2x3fA1 PHE 269 HB3 0.03 -0.21 0.20 -0.04 3.06 3.04 2x3fA1 PHE 269 HD2 0.03 0.05 -0.01 -0.04 7.28 7.30 2x3fA1 PHE 269 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.31 2x3fA1 PHE 269 HZ 0.05 0.07 -0.18 -0.04 7.32 7.22 2x3fA1 SER 270 H 0.23 0.02 0.12 -0.55 8.46 8.28 2x3fA1 SER 270 HA 0.06 0.12 0.29 -0.75 4.49 4.21 2x3fA1 SER 270 HB2 0.08 -0.03 0.16 -0.04 3.95 4.12 2x3fA1 SER 270 HB3 0.07 -0.10 0.16 -0.04 3.93 4.01 2x3fA1 LYS 271 H 0.10 -0.13 -0.07 -0.55 8.42 7.76 2x3fA1 LYS 271 HA 0.00 0.29 0.82 -0.75 4.32 4.67 2x3fA1 LYS 271 HB2 -0.07 0.01 -0.04 -0.04 1.87 1.73 2x3fA1 LYS 271 HB3 -0.05 0.01 0.04 -0.04 1.79 1.75 2x3fA1 LYS 271 HG2 -0.62 -0.05 -0.11 -0.04 1.46 0.63 2x3fA1 LYS 271 HG3 -0.20 0.05 0.06 -0.04 1.46 1.34 2x3fA1 LYS 271 HD2 -0.20 0.01 -0.01 -0.04 1.69 1.45 2x3fA1 LYS 271 HD3 -0.45 0.01 -0.02 -0.04 1.68 1.17 2x3fA1 LYS 271 HE2 -0.84 -0.01 -0.05 -0.04 2.99 2.04 2x3fA1 LYS 271 HE3 -0.30 -0.00 -0.03 -0.04 2.99 2.62 2x3fA1 ALA 272 H 0.19 -0.11 -0.09 -0.55 8.40 7.84 2x3fA1 ALA 272 HA 0.39 0.10 0.42 -0.75 4.34 4.50 2x3fA1 ALA 272 HB3 0.18 -0.02 -0.07 -0.04 1.41 1.46 2x3fA1 ARG 273 H 0.19 0.19 0.19 -0.55 8.46 8.48 2x3fA1 ARG 273 HA 0.10 0.25 1.05 -0.75 4.34 4.99 2x3fA1 ARG 273 HB2 0.08 0.09 0.06 -0.04 1.90 2.09 2x3fA1 ARG 273 HB3 0.08 -0.07 0.17 -0.04 1.80 1.94 2x3fA1 ARG 273 HG2 0.02 -0.03 -0.22 -0.04 1.67 1.40 2x3fA1 ARG 273 HG3 0.02 0.02 -0.12 -0.04 1.67 1.54 2x3fA1 ARG 273 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 2x3fA1 ARG 273 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 2x3fA1 LEU 274 H 0.13 0.64 0.26 -0.55 8.37 8.85 2x3fA1 LEU 274 HA 0.07 0.10 0.80 -0.75 4.35 4.57 2x3fA1 LEU 274 HB2 0.19 -0.01 0.04 -0.04 1.64 1.82 2x3fA1 LEU 274 HB3 0.09 0.06 0.02 -0.04 1.64 1.78 2x3fA1 LEU 274 HG 0.27 0.01 -0.19 -0.04 1.64 1.69 2x3fA1 LEU 274 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 2x3fA1 LEU 274 HD23 0.05 0.02 -0.32 -0.04 0.89 0.60 2x3fA1 ILE 275 H 0.04 0.17 0.23 -0.55 8.25 8.15 2x3fA1 ILE 275 HA 0.03 0.27 0.87 -0.75 4.18 4.59 2x3fA1 ILE 275 HB 0.03 0.08 0.28 -0.04 1.89 2.24 2x3fA1 ILE 275 HG12 0.04 -0.06 0.04 -0.04 1.49 1.47 2x3fA1 ILE 275 HG13 0.05 0.03 -0.17 -0.04 1.21 1.07 2x3fA1 ILE 275 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2x3fA1 ILE 275 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.87 2x3fA1 ASP 276 H 0.02 0.54 0.40 -0.55 8.40 8.81 2x3fA1 ASP 276 HA 0.02 0.06 0.53 -0.75 4.63 4.49 2x3fA1 ASP 276 HB2 0.02 0.03 -0.25 -0.04 2.71 2.48 2x3fA1 ASP 276 HB3 0.02 0.01 -0.11 -0.04 2.70 2.57 2x3fA1 ASN 277 H 0.01 0.29 0.30 -0.55 8.53 8.58 2x3fA1 ASN 277 HA -0.01 0.28 0.70 -0.75 4.76 4.97 2x3fA1 ASN 277 HB2 0.11 0.06 0.03 -0.04 2.88 3.04 2x3fA1 ASN 277 HB3 0.08 -0.03 -0.09 -0.04 2.79 2.71 2x3fA1 ASN 277 HD21 0.03 0.44 0.11 -0.04 7.03 7.56 2x3fA1 ASN 277 HD22 0.09 0.02 -0.04 -0.04 7.74 7.77 2x3fA1 ILE 278 H -0.01 0.57 0.36 -0.55 8.25 8.62 2x3fA1 ILE 278 HA -0.02 0.10 0.64 -0.75 4.18 4.15 2x3fA1 ILE 278 HB -0.03 0.02 0.00 -0.04 1.89 1.84 2x3fA1 ILE 278 HG12 -0.05 0.10 -0.15 -0.04 1.49 1.35 2x3fA1 ILE 278 HG13 -0.03 -0.02 0.13 -0.04 1.21 1.25 2x3fA1 ILE 278 HG23 -0.05 0.02 0.01 -0.04 0.93 0.86 2x3fA1 ILE 278 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.77 2x3fA1 ILE 279 H -0.05 0.19 0.16 -0.55 8.25 8.00 2x3fA1 ILE 279 HA -0.01 0.24 1.11 -0.75 4.18 4.77 2x3fA1 ILE 279 HB -0.08 -0.03 0.13 -0.04 1.89 1.87 2x3fA1 ILE 279 HG12 -0.42 0.01 -0.07 -0.04 1.49 0.97 2x3fA1 ILE 279 HG13 -0.16 -0.11 -0.13 -0.04 1.21 0.77 2x3fA1 ILE 279 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.80 2x3fA1 ILE 279 HD13 -0.39 -0.00 -0.05 -0.04 0.88 0.39 2x3fA1 ILE 280 H -0.05 0.71 0.36 -0.55 8.25 8.71 2x3fA1 ILE 280 HA -0.11 0.16 0.96 -0.75 4.18 4.44 2x3fA1 ILE 280 HB -0.40 -0.02 -0.05 -0.04 1.89 1.38 2x3fA1 ILE 280 HG12 -0.16 0.08 -0.20 -0.04 1.49 1.16 2x3fA1 ILE 280 HG13 -0.15 -0.10 -0.53 -0.04 1.21 0.40 2x3fA1 ILE 280 HG23 -0.72 0.01 -0.04 -0.04 0.93 0.14 2x3fA1 ILE 280 HD13 -0.28 0.00 -0.12 -0.04 0.88 0.44 2x3fA1 GLY 281 H -0.05 0.10 0.12 -0.55 8.43 8.05 2x3fA1 GLY 281 HA2 0.08 0.01 0.31 -0.51 4.01 3.90 2x3fA1 GLY 281 HA3 0.03 0.30 0.49 -0.51 4.01 4.32 2x3fA1 ALA 282 H 0.07 0.17 -0.04 -0.55 8.40 8.05 2x3fA1 ALA 282 HA 0.03 0.24 0.46 -0.75 4.34 4.32 2x3fA1 ALA 282 HB3 0.04 0.03 0.03 -0.04 1.41 1.46