============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 7 0.840 -18.498 -4.884 14.806 -99.200 -91.000 HIS 10 0.900 -17.216 -1.659 8.140 -99.200 -91.000 PHE 20 1.000 -5.882 -7.576 7.928 -99.200 -91.000 HIS 21 0.900 -2.444 -7.929 10.412 -99.200 -91.000 TRP 23 1.040 -7.940 -2.370 15.154 -99.200 -91.000 TRP6 23 1.020 -8.726 -0.275 14.388 -99.200 -91.000 HIS 28 0.900 -17.779 -12.136 2.089 -99.200 -91.000 TYR 29 0.840 -18.864 -4.619 3.461 -99.200 -91.000 HIS 36 0.900 -10.697 -7.549 -8.510 -99.200 -91.000 HIS 37 0.900 -17.750 -6.120 -12.610 -99.200 -91.000 PHE 46 1.000 -11.528 -1.537 -0.858 -99.200 -91.000 HIS 50 0.900 -7.238 -1.512 8.863 -99.200 -91.000 PHE 64 1.000 12.319 11.992 11.847 -99.200 -91.000 TYR 67 0.840 19.312 9.498 9.968 -99.200 -91.000 TYR 84 0.840 5.187 2.566 -1.877 -99.200 -91.000 TYR 101 0.840 -0.930 11.679 2.273 -99.200 -91.000 TYR 102 0.840 5.718 20.609 1.305 -99.200 -91.000 PHE 103 1.000 -0.553 17.828 5.038 -99.200 -91.000 PHE 107 1.000 0.425 19.332 9.336 -99.200 -91.000 PHE 108 1.000 7.427 17.248 5.136 -99.200 -91.000 TRP 123 1.040 12.961 3.175 12.499 -99.200 -91.000 TRP6 123 1.020 14.863 1.943 13.222 -99.200 -91.000 HIS 127 0.900 15.811 5.836 14.368 -99.200 -91.000 PHE 131 1.000 16.986 14.621 12.778 -99.200 -91.000 PHE 159 1.000 -15.312 15.653 -1.556 -99.200 -91.000 PHE 173 1.000 0.903 8.305 -4.656 -99.200 -91.000 PHE 174 1.000 -0.267 17.446 -5.734 -99.200 -91.000 PHE 182 1.000 -5.014 14.244 4.200 -99.200 -91.000 TYR 188 0.840 -2.491 -1.955 -0.695 -99.200 -91.000 TYR 194 0.840 -11.372 12.511 -4.296 -99.200 -91.000 PHE 206 1.000 -17.565 11.455 3.753 -99.200 -91.000 TRP 207 1.040 -19.808 2.438 5.349 -99.200 -91.000 TRP6 207 1.020 -17.713 1.660 4.605 -99.200 -91.000 TYR 235 0.840 6.668 -4.754 6.653 -99.200 -91.000 TRP 252 1.040 8.909 1.560 -7.736 -99.200 -91.000 TRP6 252 1.020 7.579 3.448 -7.155 -99.200 -91.000 TRP 256 1.040 19.798 4.384 -5.786 -99.200 -91.000 TRP6 256 1.020 20.861 3.357 -3.951 -99.200 -91.000 PHE 263 1.000 18.480 6.131 1.872 -99.200 -91.000 HIS 275 0.900 28.932 -7.771 -2.066 -99.200 -91.000 PHE 299 1.000 15.208 -19.748 -12.359 -99.200 -91.000 HIS 307 0.900 19.708 -21.366 -10.592 -99.200 -91.000 PHE 316 1.000 -9.983 -16.531 -10.532 -99.200 -91.000 TYR 322 0.840 -5.788 -17.022 -17.752 -99.200 -91.000 PHE 355 1.000 0.490 -10.110 -11.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a8iA1 ALA 1 HA 0.07 -0.05 0.16 -0.75 4.34 3.78 3a8iA1 ALA 1 HB3 0.05 -0.05 -0.17 -0.04 1.41 1.20 3a8iA1 GLN 2 H 0.03 1.01 0.33 -0.55 8.47 9.30 3a8iA1 GLN 2 HA -0.25 0.13 0.63 -0.75 4.36 4.11 3a8iA1 GLN 2 HB2 -1.17 0.01 0.20 -0.04 2.15 1.15 3a8iA1 GLN 2 HB3 -0.66 -0.07 0.26 -0.04 2.02 1.51 3a8iA1 GLN 2 HG2 0.07 0.09 0.14 -0.04 2.40 2.65 3a8iA1 GLN 2 HG3 0.03 -0.03 0.08 -0.04 2.39 2.42 3a8iA1 GLN 2 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 3a8iA1 GLN 2 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 3a8iA1 GLN 3 H -0.64 0.30 0.27 -0.55 8.47 7.85 3a8iA1 GLN 3 HA -0.26 0.11 0.52 -0.75 4.36 3.98 3a8iA1 GLN 3 HB2 0.02 -0.10 0.23 -0.04 2.15 2.25 3a8iA1 GLN 3 HB3 -0.16 0.11 0.10 -0.04 2.02 2.03 3a8iA1 GLN 3 HG2 -0.29 -0.02 -0.03 -0.04 2.40 2.01 3a8iA1 GLN 3 HG3 -0.22 0.03 -0.14 -0.04 2.39 2.02 3a8iA1 GLN 3 HE21 -0.40 -0.01 -0.02 -0.04 6.97 6.49 3a8iA1 GLN 3 HE22 -0.18 -0.00 -0.03 -0.04 7.69 7.44 3a8iA1 THR 4 H -0.00 0.12 0.22 -0.55 8.28 8.08 3a8iA1 THR 4 HA -0.20 0.31 0.72 -0.75 4.39 4.47 3a8iA1 THR 4 HB 0.41 0.11 0.11 -0.04 4.32 4.91 3a8iA1 THR 4 HG23 0.39 0.03 0.03 -0.04 1.22 1.63 3a8iA1 PRO 5 HA -0.02 0.14 0.63 -0.51 4.44 4.68 3a8iA1 PRO 5 HB2 0.03 -0.04 0.01 -0.04 2.28 2.24 3a8iA1 PRO 5 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 3a8iA1 PRO 5 HG2 0.09 0.02 0.15 -0.04 2.03 2.25 3a8iA1 PRO 5 HG3 0.04 0.07 0.12 -0.04 2.03 2.23 3a8iA1 PRO 5 HD2 0.06 0.14 0.28 -0.04 3.68 4.13 3a8iA1 PRO 5 HD3 -0.04 0.22 0.07 -0.04 3.65 3.87 3a8iA1 LEU 6 H -0.03 0.05 -0.44 -0.55 8.37 7.41 3a8iA1 LEU 6 HA -0.23 0.17 0.67 -0.75 4.35 4.20 3a8iA1 LEU 6 HB2 -0.36 0.01 0.03 -0.04 1.64 1.28 3a8iA1 LEU 6 HB3 -1.14 0.00 0.09 -0.04 1.64 0.56 3a8iA1 LEU 6 HG -0.07 -0.05 -0.17 -0.04 1.64 1.31 3a8iA1 LEU 6 HD13 -0.15 0.02 -0.06 -0.04 0.93 0.69 3a8iA1 LEU 6 HD23 -0.15 0.04 -0.28 -0.04 0.89 0.46 3a8iA1 TYR 7 H 0.05 0.43 -0.27 -0.55 8.29 7.95 3a8iA1 TYR 7 HA 0.04 0.04 0.29 -0.75 4.56 4.18 3a8iA1 TYR 7 HB2 -0.07 0.06 0.17 -0.04 3.06 3.18 3a8iA1 TYR 7 HB3 -0.07 0.01 0.07 -0.04 2.98 2.95 3a8iA1 TYR 7 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.96 3a8iA1 TYR 7 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 3a8iA1 GLU 8 H 0.05 0.15 -0.24 -0.55 8.60 8.02 3a8iA1 GLU 8 HA 0.04 0.10 0.47 -0.75 4.29 4.14 3a8iA1 GLU 8 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 3a8iA1 GLU 8 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 3a8iA1 GLU 8 HG2 0.01 0.02 -0.10 -0.04 2.34 2.24 3a8iA1 GLU 8 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.24 3a8iA1 GLN 9 H -0.16 0.09 -0.07 -0.55 8.47 7.78 3a8iA1 GLN 9 HA -0.02 0.08 0.52 -0.75 4.36 4.18 3a8iA1 GLN 9 HB2 -0.50 -0.00 0.17 -0.04 2.15 1.78 3a8iA1 GLN 9 HB3 -0.38 0.04 -0.01 -0.04 2.02 1.63 3a8iA1 GLN 9 HG2 -0.04 -0.06 0.08 -0.04 2.40 2.33 3a8iA1 GLN 9 HG3 -0.00 0.01 0.14 -0.04 2.39 2.50 3a8iA1 GLN 9 HE21 0.08 0.05 -0.00 -0.04 6.97 7.06 3a8iA1 GLN 9 HE22 0.05 -0.05 -0.03 -0.04 7.69 7.62 3a8iA1 HIS 10 H -0.51 0.61 -0.23 -0.55 8.41 7.73 3a8iA1 HIS 10 HA 0.09 0.04 0.33 -0.75 4.63 4.35 3a8iA1 HIS 10 HB2 -0.37 0.21 0.08 -0.04 3.26 3.15 3a8iA1 HIS 10 HB3 -0.23 -0.09 -0.05 -0.04 3.20 2.79 3a8iA1 HIS 10 HD2 -0.22 -0.03 -0.20 -0.04 6.97 6.48 3a8iA1 HIS 10 HE1 -1.03 -0.02 -0.01 -0.04 7.75 6.64 3a8iA1 THR 11 H -0.13 0.38 -0.12 -0.55 8.28 7.86 3a8iA1 THR 11 HA -0.07 0.02 0.37 -0.75 4.39 3.96 3a8iA1 THR 11 HB -0.05 0.01 0.10 -0.04 4.32 4.34 3a8iA1 THR 11 HG23 -0.29 0.08 0.09 -0.04 1.22 1.06 3a8iA1 LEU 12 H 0.01 0.59 -0.08 -0.55 8.37 8.35 3a8iA1 LEU 12 HA 0.04 0.03 0.49 -0.75 4.35 4.16 3a8iA1 LEU 12 HB2 0.03 -0.05 0.10 -0.04 1.64 1.69 3a8iA1 LEU 12 HB3 0.06 0.07 0.17 -0.04 1.64 1.89 3a8iA1 LEU 12 HG 0.07 0.05 -0.13 -0.04 1.64 1.59 3a8iA1 LEU 12 HD13 0.04 -0.00 0.11 -0.04 0.93 1.03 3a8iA1 LEU 12 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 3a8iA1 CYS 13 H 0.16 0.27 -0.51 -0.55 8.50 7.87 3a8iA1 CYS 13 HA 0.14 0.12 0.65 -0.75 4.58 4.74 3a8iA1 CYS 13 HB2 0.45 0.01 0.11 -0.04 2.97 3.50 3a8iA1 CYS 13 HB3 0.21 -0.05 0.15 -0.04 2.97 3.23 3a8iA1 GLY 14 H 0.11 0.33 -0.44 -0.55 8.43 7.88 3a8iA1 GLY 14 HA2 0.05 0.06 0.27 -0.51 4.01 3.88 3a8iA1 GLY 14 HA3 0.11 0.08 0.40 -0.51 4.01 4.09 3a8iA1 ALA 15 H 0.01 0.41 0.08 -0.55 8.40 8.35 3a8iA1 ALA 15 HA -0.56 0.05 0.29 -0.75 4.34 3.37 3a8iA1 ALA 15 HB3 -0.39 -0.05 -0.13 -0.04 1.41 0.80 3a8iA1 ARG 16 H -0.45 0.50 0.34 -0.55 8.46 8.30 3a8iA1 ARG 16 HA -0.17 0.19 0.77 -0.75 4.34 4.37 3a8iA1 ARG 16 HB2 -0.70 -0.17 0.26 -0.04 1.90 1.24 3a8iA1 ARG 16 HB3 -0.27 0.04 0.09 -0.04 1.80 1.62 3a8iA1 ARG 16 HG2 -0.17 -0.06 0.01 -0.04 1.67 1.40 3a8iA1 ARG 16 HG3 -0.10 0.06 0.06 -0.04 1.67 1.64 3a8iA1 ARG 16 HD2 -0.10 0.23 -0.38 -0.04 3.22 2.93 3a8iA1 ARG 16 HD3 -0.18 -0.13 -0.14 -0.04 3.22 2.73 3a8iA1 MET 17 H -0.13 0.22 -0.02 -0.55 8.47 7.99 3a8iA1 MET 17 HA -0.16 0.09 0.39 -0.75 4.52 4.08 3a8iA1 MET 17 HB2 -0.01 0.02 0.01 -0.04 2.15 2.13 3a8iA1 MET 17 HB3 0.00 0.01 -0.08 -0.04 2.03 1.93 3a8iA1 MET 17 HG2 -0.20 0.05 -0.15 -0.04 2.63 2.29 3a8iA1 MET 17 HG3 -0.25 0.04 -0.10 -0.04 2.56 2.21 3a8iA1 MET 17 HE3 -0.17 -0.02 -0.31 -0.04 2.10 1.55 3a8iA1 VAL 18 H -0.05 0.62 0.39 -0.55 8.24 8.65 3a8iA1 VAL 18 HA 0.01 0.17 0.57 -0.75 4.13 4.12 3a8iA1 VAL 18 HB 0.03 0.02 0.09 -0.04 2.12 2.22 3a8iA1 VAL 18 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 3a8iA1 VAL 18 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 3a8iA1 ASP 19 H 0.05 0.16 0.12 -0.55 8.40 8.19 3a8iA1 ASP 19 HA 0.12 0.15 0.51 -0.75 4.63 4.65 3a8iA1 ASP 19 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 3a8iA1 ASP 19 HB3 0.05 0.00 0.19 -0.04 2.70 2.90 3a8iA1 PHE 20 H 0.24 1.17 0.28 -0.55 8.34 9.48 3a8iA1 PHE 20 HA -0.10 0.15 1.01 -0.75 4.62 4.93 3a8iA1 PHE 20 HB2 -0.01 -0.01 -0.10 -0.04 3.15 2.99 3a8iA1 PHE 20 HB3 0.03 0.03 0.16 -0.04 3.06 3.24 3a8iA1 PHE 20 HD2 -0.02 0.02 0.00 -0.04 7.28 7.24 3a8iA1 PHE 20 HE2 0.15 -0.01 -0.01 -0.04 7.38 7.47 3a8iA1 PHE 20 HZ 0.22 0.01 -0.01 -0.04 7.32 7.50 3a8iA1 HIS 21 H -0.30 0.22 0.03 -0.55 8.41 7.82 3a8iA1 HIS 21 HA -0.09 0.05 0.34 -0.75 4.63 4.17 3a8iA1 HIS 21 HB2 -0.31 0.16 0.05 -0.04 3.26 3.12 3a8iA1 HIS 21 HB3 -0.16 0.04 0.16 -0.04 3.20 3.20 3a8iA1 HIS 21 HD2 -0.14 0.05 0.07 -0.04 6.97 6.90 3a8iA1 HIS 21 HE1 -0.33 0.03 0.00 -0.04 7.75 7.41 3a8iA1 GLY 22 H 0.10 0.07 -0.16 -0.55 8.43 7.89 3a8iA1 GLY 22 HA2 0.15 0.05 0.27 -0.51 4.01 3.97 3a8iA1 GLY 22 HA3 0.22 0.12 0.35 -0.51 4.01 4.18 3a8iA1 TRP 23 H 0.35 0.27 -0.60 -0.55 7.97 7.43 3a8iA1 TRP 23 HA 0.06 0.20 0.53 -0.75 4.62 4.67 3a8iA1 TRP 23 HB2 0.13 0.14 -0.03 -0.04 3.23 3.43 3a8iA1 TRP 23 HB3 0.07 -0.02 -0.23 -0.04 3.23 3.01 3a8iA1 TRP 23 HD1 0.07 0.12 -0.57 -0.04 7.22 6.80 3a8iA1 TRP 23 HE1 0.07 -0.00 0.00 -0.04 10.20 10.22 3a8iA1 TRP 23 HE3 0.10 -0.05 -0.17 -0.04 7.59 7.43 3a8iA1 TRP 23 HZ2 0.07 0.01 0.01 -0.04 7.44 7.49 3a8iA1 TRP 23 HZ3 0.15 -0.18 -0.26 -0.04 7.13 6.80 3a8iA1 TRP 23 HH2 0.10 0.11 -0.05 -0.04 7.19 7.31 3a8iA1 MET 24 H 0.10 0.83 0.13 -0.55 8.47 8.98 3a8iA1 MET 24 HA 0.13 0.22 0.67 -0.75 4.52 4.78 3a8iA1 MET 24 HB2 0.22 -0.03 0.22 -0.04 2.15 2.51 3a8iA1 MET 24 HB3 0.24 -0.06 -0.00 -0.04 2.03 2.17 3a8iA1 MET 24 HG2 0.03 0.20 -0.09 -0.04 2.63 2.73 3a8iA1 MET 24 HG3 0.05 -0.00 -0.05 -0.04 2.56 2.52 3a8iA1 MET 24 HE3 0.07 -0.01 -0.27 -0.04 2.10 1.84 3a8iA1 MET 25 H 0.07 0.66 0.40 -0.55 8.47 9.05 3a8iA1 MET 25 HA -0.05 0.14 0.84 -0.75 4.52 4.68 3a8iA1 MET 25 HB2 -0.03 -0.01 -0.01 -0.04 2.15 2.06 3a8iA1 MET 25 HB3 -0.12 0.03 0.03 -0.04 2.03 1.93 3a8iA1 MET 25 HG2 0.22 -0.01 -0.65 -0.04 2.63 2.15 3a8iA1 MET 25 HG3 0.03 0.01 -0.08 -0.04 2.56 2.48 3a8iA1 MET 25 HE3 -0.09 0.02 0.08 -0.04 2.10 2.07 3a8iA1 PRO 26 HA -0.35 0.16 0.36 -0.51 4.44 4.10 3a8iA1 PRO 26 HB2 -0.55 -0.06 -0.11 -0.04 2.28 1.52 3a8iA1 PRO 26 HB3 -0.80 0.08 -0.02 -0.04 2.02 1.23 3a8iA1 PRO 26 HG2 -0.28 0.05 0.11 -0.04 2.03 1.86 3a8iA1 PRO 26 HG3 -1.17 0.06 0.04 -0.04 2.03 0.92 3a8iA1 PRO 26 HD2 -0.28 0.11 0.23 -0.04 3.68 3.71 3a8iA1 PRO 26 HD3 -0.55 0.15 0.18 -0.04 3.65 3.39 3a8iA1 LEU 27 H -0.26 0.79 0.44 -0.55 8.37 8.80 3a8iA1 LEU 27 HA -0.09 -0.01 0.79 -0.75 4.35 4.28 3a8iA1 LEU 27 HB2 -0.10 0.08 0.15 -0.04 1.64 1.72 3a8iA1 LEU 27 HB3 -0.24 0.09 0.20 -0.04 1.64 1.65 3a8iA1 LEU 27 HG 0.12 -0.14 -0.05 -0.04 1.64 1.53 3a8iA1 LEU 27 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.94 3a8iA1 LEU 27 HD23 0.05 0.02 0.00 -0.04 0.89 0.93 3a8iA1 HIS 28 H -0.42 0.47 0.26 -0.55 8.41 8.19 3a8iA1 HIS 28 HA 0.05 -0.01 0.34 -0.75 4.63 4.25 3a8iA1 HIS 28 HB2 0.06 -0.08 -0.01 -0.04 3.26 3.19 3a8iA1 HIS 28 HB3 0.03 0.15 -0.07 -0.04 3.20 3.27 3a8iA1 HIS 28 HD2 -0.01 0.04 -0.13 -0.04 6.97 6.82 3a8iA1 HIS 28 HE1 -0.01 0.19 -0.06 -0.04 7.75 7.83 3a8iA1 TYR 29 H 0.40 0.12 0.01 -0.55 8.29 8.26 3a8iA1 TYR 29 HA 0.05 0.28 0.63 -0.75 4.56 4.77 3a8iA1 TYR 29 HB2 0.08 0.00 0.07 -0.04 3.06 3.17 3a8iA1 TYR 29 HB3 0.08 0.32 0.16 -0.04 2.98 3.50 3a8iA1 TYR 29 HD2 0.09 0.03 -0.37 -0.04 7.15 6.86 3a8iA1 TYR 29 HE2 0.17 0.05 -0.42 -0.04 6.85 6.60 3a8iA1 GLY 30 H 1.06 -0.02 -0.25 -0.55 8.43 8.67 3a8iA1 GLY 30 HA2 0.16 0.09 0.40 -0.51 4.01 4.15 3a8iA1 GLY 30 HA3 0.13 0.33 0.84 -0.51 4.01 4.80 3a8iA1 SER 31 H 0.07 0.20 -0.13 -0.55 8.46 8.06 3a8iA1 SER 31 HA -0.21 0.15 0.66 -0.75 4.49 4.33 3a8iA1 SER 31 HB2 -0.05 0.24 -0.01 -0.04 3.95 4.10 3a8iA1 SER 31 HB3 -0.00 0.09 0.03 -0.04 3.93 4.01 3a8iA1 GLN 32 H -0.21 0.27 0.10 -0.55 8.47 8.09 3a8iA1 GLN 32 HA 0.10 0.03 0.62 -0.75 4.36 4.36 3a8iA1 GLN 32 HB2 0.11 -0.06 0.08 -0.04 2.15 2.24 3a8iA1 GLN 32 HB3 0.05 0.03 0.15 -0.04 2.02 2.21 3a8iA1 GLN 32 HG2 -0.04 0.01 0.07 -0.04 2.40 2.40 3a8iA1 GLN 32 HG3 0.03 0.07 -0.19 -0.04 2.39 2.26 3a8iA1 GLN 32 HE21 0.07 0.11 0.01 -0.04 6.97 7.12 3a8iA1 GLN 32 HE22 0.08 -0.01 -0.15 -0.04 7.69 7.57 3a8iA1 ILE 33 H -0.01 0.11 -0.18 -0.55 8.25 7.61 3a8iA1 ILE 33 HA 0.06 0.12 0.31 -0.75 4.18 3.92 3a8iA1 ILE 33 HB -0.02 -0.04 0.05 -0.04 1.89 1.84 3a8iA1 ILE 33 HG12 -0.04 -0.13 0.05 -0.04 1.49 1.33 3a8iA1 ILE 33 HG13 -0.06 0.09 0.01 -0.04 1.21 1.21 3a8iA1 ILE 33 HG23 0.01 0.04 -0.13 -0.04 0.93 0.80 3a8iA1 ILE 33 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 3a8iA1 ASP 34 H 0.02 0.04 -0.15 -0.55 8.40 7.76 3a8iA1 ASP 34 HA 0.08 0.13 0.59 -0.75 4.63 4.67 3a8iA1 ASP 34 HB2 0.02 -0.11 0.12 -0.04 2.71 2.70 3a8iA1 ASP 34 HB3 0.05 0.09 -0.12 -0.04 2.70 2.68 3a8iA1 GLU 35 H 0.09 0.32 -0.27 -0.55 8.60 8.19 3a8iA1 GLU 35 HA 0.04 0.16 0.50 -0.75 4.29 4.23 3a8iA1 GLU 35 HB2 0.13 -0.01 0.25 -0.04 2.09 2.42 3a8iA1 GLU 35 HB3 0.06 -0.05 0.12 -0.04 1.99 2.08 3a8iA1 GLU 35 HG2 0.05 0.32 0.12 -0.04 2.34 2.79 3a8iA1 GLU 35 HG3 0.09 0.08 0.08 -0.04 2.34 2.55 3a8iA1 HIS 36 H 0.22 0.48 -0.08 -0.55 8.41 8.48 3a8iA1 HIS 36 HA 0.12 0.02 0.33 -0.75 4.63 4.34 3a8iA1 HIS 36 HB2 0.10 -0.04 0.17 -0.04 3.26 3.44 3a8iA1 HIS 36 HB3 0.09 0.17 0.21 -0.04 3.20 3.63 3a8iA1 HIS 36 HD2 0.07 0.08 -0.35 -0.04 6.97 6.72 3a8iA1 HIS 36 HE1 0.01 0.15 -0.28 -0.04 7.75 7.58 3a8iA1 HIS 37 H 0.27 0.37 -0.32 -0.55 8.41 8.18 3a8iA1 HIS 37 HA 0.13 0.03 0.26 -0.75 4.63 4.30 3a8iA1 HIS 37 HB2 0.08 0.02 0.09 -0.04 3.26 3.41 3a8iA1 HIS 37 HB3 0.05 0.09 0.14 -0.04 3.20 3.43 3a8iA1 HIS 37 HD2 0.01 0.02 -0.14 -0.04 6.97 6.81 3a8iA1 HIS 37 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 3a8iA1 ALA 38 H 0.10 0.45 -0.30 -0.55 8.40 8.10 3a8iA1 ALA 38 HA -0.06 0.03 0.41 -0.75 4.34 3.96 3a8iA1 ALA 38 HB3 -0.02 0.05 0.07 -0.04 1.41 1.46 3a8iA1 VAL 39 H -0.02 0.39 -0.26 -0.55 8.24 7.80 3a8iA1 VAL 39 HA -0.02 0.12 0.52 -0.75 4.13 4.00 3a8iA1 VAL 39 HB -0.03 0.08 0.06 -0.04 2.12 2.20 3a8iA1 VAL 39 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.61 3a8iA1 VAL 39 HG23 0.19 0.02 -0.07 -0.04 0.95 1.05 3a8iA1 ARG 40 H -0.11 0.48 -0.12 -0.55 8.46 8.15 3a8iA1 ARG 40 HA -0.08 0.03 0.41 -0.75 4.34 3.94 3a8iA1 ARG 40 HB2 -0.07 0.06 0.07 -0.04 1.90 1.92 3a8iA1 ARG 40 HB3 -0.05 0.03 -0.01 -0.04 1.80 1.73 3a8iA1 ARG 40 HG2 -0.24 -0.05 -0.04 -0.04 1.67 1.30 3a8iA1 ARG 40 HG3 -0.03 -0.09 -0.07 -0.04 1.67 1.44 3a8iA1 ARG 40 HD2 0.02 0.05 -0.07 -0.04 3.22 3.19 3a8iA1 ARG 40 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.08 3a8iA1 THR 41 H -0.19 0.26 -0.33 -0.55 8.28 7.47 3a8iA1 THR 41 HA -0.11 0.25 1.08 -0.75 4.39 4.85 3a8iA1 THR 41 HB -0.16 -0.06 0.12 -0.04 4.32 4.18 3a8iA1 THR 41 HG23 -0.30 -0.01 -0.10 -0.04 1.22 0.77 3a8iA1 ASP 42 H -0.09 0.34 -0.16 -0.55 8.40 7.95 3a8iA1 ASP 42 HA -0.06 0.06 0.84 -0.75 4.63 4.71 3a8iA1 ASP 42 HB2 -0.06 0.04 -0.32 -0.04 2.71 2.33 3a8iA1 ASP 42 HB3 -0.06 -0.02 0.16 -0.04 2.70 2.74 3a8iA1 ALA 43 H -0.07 0.28 0.18 -0.55 8.40 8.24 3a8iA1 ALA 43 HA -0.05 0.13 0.46 -0.75 4.34 4.12 3a8iA1 ALA 43 HB3 -0.08 0.01 -0.27 -0.04 1.41 1.03 3a8iA1 GLY 44 H -0.04 0.53 0.35 -0.55 8.43 8.73 3a8iA1 GLY 44 HA2 -0.19 0.26 0.82 -0.51 4.01 4.39 3a8iA1 GLY 44 HA3 -0.14 -0.06 0.24 -0.51 4.01 3.54 3a8iA1 MET 45 H -0.42 0.50 0.30 -0.55 8.47 8.30 3a8iA1 MET 45 HA -0.00 0.33 1.13 -0.75 4.52 5.22 3a8iA1 MET 45 HB2 -0.09 -0.03 -0.07 -0.04 2.15 1.92 3a8iA1 MET 45 HB3 -0.18 0.00 -0.31 -0.04 2.03 1.50 3a8iA1 MET 45 HG2 -0.57 0.08 -0.43 -0.04 2.63 1.67 3a8iA1 MET 45 HG3 -0.95 -0.11 -0.28 -0.04 2.56 1.18 3a8iA1 MET 45 HE3 -1.41 0.00 -0.20 -0.04 2.10 0.45 3a8iA1 PHE 46 H 0.38 0.55 0.36 -0.55 8.34 9.08 3a8iA1 PHE 46 HA 0.38 0.29 0.95 -0.75 4.62 5.48 3a8iA1 PHE 46 HB2 0.20 -0.07 -0.01 -0.04 3.15 3.23 3a8iA1 PHE 46 HB3 0.22 0.03 -0.12 -0.04 3.06 3.14 3a8iA1 PHE 46 HD2 0.14 0.08 -0.19 -0.04 7.28 7.26 3a8iA1 PHE 46 HE2 0.08 -0.01 -0.24 -0.04 7.38 7.16 3a8iA1 PHE 46 HZ 0.04 0.02 -0.25 -0.04 7.32 7.08 3a8iA1 ASP 47 H 0.46 0.23 0.20 -0.55 8.40 8.74 3a8iA1 ASP 47 HA 0.45 0.12 0.73 -0.75 4.63 5.17 3a8iA1 ASP 47 HB2 0.14 0.05 0.11 -0.04 2.71 2.97 3a8iA1 ASP 47 HB3 0.20 0.03 0.25 -0.04 2.70 3.14 3a8iA1 VAL 48 H 0.32 0.71 0.43 -0.55 8.24 9.15 3a8iA1 VAL 48 HA 0.42 0.19 0.91 -0.75 4.13 4.90 3a8iA1 VAL 48 HB 0.08 -0.02 0.11 -0.04 2.12 2.25 3a8iA1 VAL 48 HG13 0.23 -0.00 -0.27 -0.04 0.97 0.89 3a8iA1 VAL 48 HG23 0.19 0.00 -0.22 -0.04 0.95 0.88 3a8iA1 SER 49 H 0.36 0.07 -0.13 -0.55 8.46 8.21 3a8iA1 SER 49 HA 0.19 0.10 0.30 -0.75 4.49 4.33 3a8iA1 SER 49 HB2 0.44 -0.04 0.10 -0.04 3.95 4.41 3a8iA1 SER 49 HB3 0.36 0.14 0.19 -0.04 3.93 4.58 3a8iA1 HIS 50 H 0.65 -0.01 -0.44 -0.55 8.41 8.06 3a8iA1 HIS 50 HA -1.23 0.18 0.58 -0.75 4.63 3.40 3a8iA1 HIS 50 HB2 -1.25 0.04 0.06 -0.04 3.26 2.07 3a8iA1 HIS 50 HB3 -0.94 -0.04 -0.02 -0.04 3.20 2.15 3a8iA1 HIS 50 HD2 0.06 0.02 -0.06 -0.04 6.97 6.94 3a8iA1 HIS 50 HE1 0.12 0.09 0.06 -0.04 7.75 7.96 3a8iA1 MET 51 H -0.28 0.33 -0.28 -0.55 8.47 7.69 3a8iA1 MET 51 HA -0.31 -0.04 0.50 -0.75 4.52 3.91 3a8iA1 MET 51 HB2 -0.09 0.08 -0.00 -0.04 2.15 2.09 3a8iA1 MET 51 HB3 -0.11 0.13 -0.01 -0.04 2.03 2.00 3a8iA1 MET 51 HG2 -0.31 -0.15 0.00 -0.04 2.63 2.13 3a8iA1 MET 51 HG3 -0.34 -0.04 -0.00 -0.04 2.56 2.13 3a8iA1 MET 51 HE3 0.00 0.02 -0.12 -0.04 2.10 1.95 3a8iA1 THR 52 H -0.12 0.28 0.02 -0.55 8.28 7.91 3a8iA1 THR 52 HA -0.03 0.21 0.88 -0.75 4.39 4.69 3a8iA1 THR 52 HB -0.06 -0.03 0.05 -0.04 4.32 4.23 3a8iA1 THR 52 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.94 3a8iA1 ILE 53 H 0.01 0.21 0.11 -0.55 8.25 8.03 3a8iA1 ILE 53 HA 0.02 0.31 1.04 -0.75 4.18 4.80 3a8iA1 ILE 53 HB 0.01 -0.01 0.14 -0.04 1.89 1.98 3a8iA1 ILE 53 HG12 0.02 0.01 -0.20 -0.04 1.49 1.27 3a8iA1 ILE 53 HG13 0.01 0.02 -0.43 -0.04 1.21 0.77 3a8iA1 ILE 53 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 3a8iA1 ILE 53 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 3a8iA1 VAL 54 H 0.05 0.69 0.29 -0.55 8.24 8.72 3a8iA1 VAL 54 HA 0.06 0.24 0.92 -0.75 4.13 4.59 3a8iA1 VAL 54 HB 0.07 -0.06 0.09 -0.04 2.12 2.18 3a8iA1 VAL 54 HG13 0.09 0.01 -0.22 -0.04 0.97 0.80 3a8iA1 VAL 54 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 3a8iA1 ASP 55 H 0.09 0.53 0.33 -0.55 8.40 8.80 3a8iA1 ASP 55 HA 0.28 0.26 1.07 -0.75 4.63 5.48 3a8iA1 ASP 55 HB2 0.11 -0.04 0.18 -0.04 2.71 2.92 3a8iA1 ASP 55 HB3 0.24 0.03 0.03 -0.04 2.70 2.96 3a8iA1 LEU 56 H 0.37 0.70 0.35 -0.55 8.37 9.24 3a8iA1 LEU 56 HA 0.13 0.28 0.95 -0.75 4.35 4.96 3a8iA1 LEU 56 HB2 0.25 -0.07 0.06 -0.04 1.64 1.85 3a8iA1 LEU 56 HB3 0.17 0.00 -0.07 -0.04 1.64 1.70 3a8iA1 LEU 56 HG 0.17 -0.01 -0.42 -0.04 1.64 1.34 3a8iA1 LEU 56 HD13 0.22 -0.00 -0.17 -0.04 0.93 0.93 3a8iA1 LEU 56 HD23 0.13 0.03 -0.17 -0.04 0.89 0.84 3a8iA1 ARG 57 H 0.08 0.60 0.31 -0.55 8.46 8.90 3a8iA1 ARG 57 HA 0.19 0.43 1.12 -0.75 4.34 5.32 3a8iA1 ARG 57 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 3a8iA1 ARG 57 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.86 3a8iA1 ARG 57 HG2 -0.23 0.04 0.07 -0.04 1.67 1.51 3a8iA1 ARG 57 HG3 -0.08 -0.08 -0.37 -0.04 1.67 1.10 3a8iA1 ARG 57 HD2 -0.17 -0.01 -0.07 -0.04 3.22 2.93 3a8iA1 ARG 57 HD3 -0.24 -0.01 -0.02 -0.04 3.22 2.92 3a8iA1 GLY 58 H 0.12 0.45 0.31 -0.55 8.43 8.77 3a8iA1 GLY 58 HA2 0.05 0.04 0.38 -0.51 4.01 3.98 3a8iA1 GLY 58 HA3 0.05 0.25 0.87 -0.51 4.01 4.67 3a8iA1 SER 59 H 0.06 0.24 0.18 -0.55 8.46 8.40 3a8iA1 SER 59 HA 0.11 0.06 0.25 -0.75 4.49 4.15 3a8iA1 SER 59 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 3a8iA1 SER 59 HB3 0.06 0.00 0.12 -0.04 3.93 4.07 3a8iA1 ARG 60 H 0.09 0.11 -0.48 -0.55 8.46 7.63 3a8iA1 ARG 60 HA 0.11 0.18 0.96 -0.75 4.34 4.84 3a8iA1 ARG 60 HB2 0.14 0.26 0.04 -0.04 1.90 2.30 3a8iA1 ARG 60 HB3 0.28 -0.05 0.16 -0.04 1.80 2.16 3a8iA1 ARG 60 HG2 0.12 -0.00 -0.04 -0.04 1.67 1.71 3a8iA1 ARG 60 HG3 0.09 -0.10 -0.11 -0.04 1.67 1.50 3a8iA1 ARG 60 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 3a8iA1 ARG 60 HD3 0.11 0.22 0.05 -0.04 3.22 3.56 3a8iA1 THR 61 H 0.12 0.51 -0.27 -0.55 8.28 8.09 3a8iA1 THR 61 HA 0.08 0.06 0.21 -0.75 4.39 3.98 3a8iA1 THR 61 HB 0.25 0.08 -0.02 -0.04 4.32 4.58 3a8iA1 THR 61 HG23 0.04 0.00 -0.20 -0.04 1.22 1.02 3a8iA1 ARG 62 H 0.07 0.25 -0.11 -0.55 8.46 8.12 3a8iA1 ARG 62 HA -0.51 0.06 0.18 -0.75 4.34 3.31 3a8iA1 ARG 62 HB2 0.23 0.11 0.10 -0.04 1.90 2.31 3a8iA1 ARG 62 HB3 0.06 -0.02 0.04 -0.04 1.80 1.85 3a8iA1 ARG 62 HG2 -0.03 -0.05 -0.23 -0.04 1.67 1.32 3a8iA1 ARG 62 HG3 0.09 0.02 -0.10 -0.04 1.67 1.64 3a8iA1 ARG 62 HD2 0.06 -0.02 -0.06 -0.04 3.22 3.17 3a8iA1 ARG 62 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 3a8iA1 GLU 63 H 0.01 0.09 -0.27 -0.55 8.60 7.89 3a8iA1 GLU 63 HA -0.02 0.05 0.33 -0.75 4.29 3.90 3a8iA1 GLU 63 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 3a8iA1 GLU 63 HB3 0.10 0.07 0.07 -0.04 1.99 2.19 3a8iA1 GLU 63 HG2 0.18 0.04 -0.34 -0.04 2.34 2.18 3a8iA1 GLU 63 HG3 0.12 -0.01 -0.01 -0.04 2.34 2.39 3a8iA1 PHE 64 H -0.09 0.54 -0.24 -0.55 8.34 8.00 3a8iA1 PHE 64 HA -1.25 0.04 0.41 -0.75 4.62 3.07 3a8iA1 PHE 64 HB2 -0.74 0.01 0.07 -0.04 3.15 2.44 3a8iA1 PHE 64 HB3 -0.33 0.11 0.13 -0.04 3.06 2.94 3a8iA1 PHE 64 HD2 -0.43 0.02 -0.06 -0.04 7.28 6.77 3a8iA1 PHE 64 HE2 0.01 -0.02 -0.29 -0.04 7.38 7.04 3a8iA1 PHE 64 HZ -0.01 0.01 -0.06 -0.04 7.32 7.21 3a8iA1 LEU 65 H -0.32 0.57 -0.14 -0.55 8.37 7.94 3a8iA1 LEU 65 HA -0.70 -0.04 0.34 -0.75 4.35 3.20 3a8iA1 LEU 65 HB2 -0.52 0.10 0.08 -0.04 1.64 1.26 3a8iA1 LEU 65 HB3 -0.39 -0.06 -0.04 -0.04 1.64 1.12 3a8iA1 LEU 65 HG -0.30 0.07 -0.04 -0.04 1.64 1.32 3a8iA1 LEU 65 HD13 -0.59 -0.02 -0.16 -0.04 0.93 0.12 3a8iA1 LEU 65 HD23 -0.37 -0.02 -0.13 -0.04 0.89 0.33 3a8iA1 ARG 66 H -0.23 0.56 -0.12 -0.55 8.46 8.11 3a8iA1 ARG 66 HA -0.15 0.01 0.65 -0.75 4.34 4.09 3a8iA1 ARG 66 HB2 -0.04 0.11 0.05 -0.04 1.90 1.97 3a8iA1 ARG 66 HB3 -0.02 0.02 0.03 -0.04 1.80 1.79 3a8iA1 ARG 66 HG2 -0.10 -0.21 0.02 -0.04 1.67 1.34 3a8iA1 ARG 66 HG3 -0.11 0.23 -0.01 -0.04 1.67 1.74 3a8iA1 ARG 66 HD2 -0.03 -0.05 -0.11 -0.04 3.22 2.99 3a8iA1 ARG 66 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 3a8iA1 TYR 67 H -0.10 0.29 -0.34 -0.55 8.29 7.59 3a8iA1 TYR 67 HA 0.00 0.29 0.96 -0.75 4.56 5.05 3a8iA1 TYR 67 HB2 0.02 -0.01 0.10 -0.04 3.06 3.13 3a8iA1 TYR 67 HB3 -0.19 0.12 0.18 -0.04 2.98 3.05 3a8iA1 TYR 67 HD2 0.12 0.13 -0.08 -0.04 7.15 7.28 3a8iA1 TYR 67 HE2 0.13 -0.03 -0.09 -0.04 6.85 6.82 3a8iA1 LEU 68 H -0.46 0.37 0.14 -0.55 8.37 7.88 3a8iA1 LEU 68 HA -0.43 -0.04 0.33 -0.75 4.35 3.45 3a8iA1 LEU 68 HB2 -1.06 0.02 0.03 -0.04 1.64 0.59 3a8iA1 LEU 68 HB3 -0.61 0.00 0.10 -0.04 1.64 1.09 3a8iA1 LEU 68 HG -0.18 -0.04 -0.19 -0.04 1.64 1.19 3a8iA1 LEU 68 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.81 3a8iA1 LEU 68 HD23 -0.22 -0.02 -0.12 -0.04 0.89 0.48 3a8iA1 LEU 69 H -0.30 0.54 -0.11 -0.55 8.37 7.94 3a8iA1 LEU 69 HA -0.30 0.06 0.72 -0.75 4.35 4.07 3a8iA1 LEU 69 HB2 -0.31 0.16 0.00 -0.04 1.64 1.45 3a8iA1 LEU 69 HB3 -0.33 -0.11 -0.01 -0.04 1.64 1.15 3a8iA1 LEU 69 HG -0.33 -0.04 -0.05 -0.04 1.64 1.18 3a8iA1 LEU 69 HD13 -0.22 -0.03 -0.17 -0.04 0.93 0.47 3a8iA1 LEU 69 HD23 -0.22 0.00 -0.27 -0.04 0.89 0.36 3a8iA1 ALA 70 H -0.49 0.32 0.26 -0.55 8.40 7.94 3a8iA1 ALA 70 HA -2.09 0.17 0.53 -0.75 4.34 2.19 3a8iA1 ALA 70 HB3 -0.61 -0.05 0.01 -0.04 1.41 0.72 3a8iA1 ASN 71 H -0.49 -0.08 0.08 -0.55 8.53 7.49 3a8iA1 ASN 71 HA -0.41 0.11 0.92 -0.75 4.76 4.62 3a8iA1 ASN 71 HB2 -0.42 -0.06 0.25 -0.04 2.88 2.61 3a8iA1 ASN 71 HB3 -0.30 -0.10 -0.11 -0.04 2.79 2.24 3a8iA1 ASN 71 HD21 -0.20 -0.06 0.10 -0.04 7.03 6.83 3a8iA1 ASN 71 HD22 -0.34 0.40 0.23 -0.04 7.74 7.99 3a8iA1 ASP 72 H -0.20 0.20 0.02 -0.55 8.40 7.87 3a8iA1 ASP 72 HA -0.19 0.33 0.82 -0.75 4.63 4.84 3a8iA1 ASP 72 HB2 -0.13 0.23 -0.12 -0.04 2.71 2.65 3a8iA1 ASP 72 HB3 -0.10 -0.04 0.16 -0.04 2.70 2.68 3a8iA1 VAL 73 H -0.16 0.31 -0.01 -0.55 8.24 7.83 3a8iA1 VAL 73 HA -0.06 0.08 0.24 -0.75 4.13 3.63 3a8iA1 VAL 73 HB 0.14 0.02 0.01 -0.04 2.12 2.25 3a8iA1 VAL 73 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.69 3a8iA1 VAL 73 HG23 -0.23 0.01 -0.13 -0.04 0.95 0.57 3a8iA1 ALA 74 H -0.07 0.09 -0.57 -0.55 8.40 7.30 3a8iA1 ALA 74 HA -0.04 0.10 0.38 -0.75 4.34 4.02 3a8iA1 ALA 74 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 3a8iA1 LYS 75 H -0.07 0.52 -0.22 -0.55 8.42 8.09 3a8iA1 LYS 75 HA -0.05 0.02 0.36 -0.75 4.32 3.89 3a8iA1 LYS 75 HB2 -0.08 0.05 0.03 -0.04 1.87 1.83 3a8iA1 LYS 75 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.69 3a8iA1 LYS 75 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 3a8iA1 LYS 75 HG3 -0.07 0.09 0.13 -0.04 1.46 1.57 3a8iA1 LYS 75 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 3a8iA1 LYS 75 HD3 -0.04 -0.01 0.04 -0.04 1.68 1.63 3a8iA1 LYS 75 HE2 -0.12 -0.12 0.10 -0.04 2.99 2.82 3a8iA1 LYS 75 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 3a8iA1 LEU 76 H -0.10 0.47 -0.58 -0.55 8.37 7.62 3a8iA1 LEU 76 HA -0.12 0.05 0.61 -0.75 4.35 4.13 3a8iA1 LEU 76 HB2 -0.18 0.07 0.14 -0.04 1.64 1.62 3a8iA1 LEU 76 HB3 -0.11 0.01 0.00 -0.04 1.64 1.50 3a8iA1 LEU 76 HG -0.05 -0.08 -0.10 -0.04 1.64 1.38 3a8iA1 LEU 76 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 3a8iA1 LEU 76 HD23 -0.09 -0.00 -0.46 -0.04 0.89 0.29 3a8iA1 THR 77 H -0.07 0.10 0.20 -0.55 8.28 7.96 3a8iA1 THR 77 HA -0.26 0.28 0.99 -0.75 4.39 4.65 3a8iA1 THR 77 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 3a8iA1 THR 77 HG23 -0.07 0.02 -0.20 -0.04 1.22 0.93 3a8iA1 LYS 78 H 0.06 0.06 0.13 -0.55 8.42 8.12 3a8iA1 LYS 78 HA 0.19 0.14 0.91 -0.75 4.32 4.80 3a8iA1 LYS 78 HB2 0.20 -0.03 0.07 -0.04 1.87 2.07 3a8iA1 LYS 78 HB3 0.44 0.05 0.04 -0.04 1.79 2.29 3a8iA1 LYS 78 HG2 0.17 -0.05 0.14 -0.04 1.46 1.68 3a8iA1 LYS 78 HG3 0.14 -0.01 0.06 -0.04 1.46 1.60 3a8iA1 LYS 78 HD2 0.20 -0.01 0.01 -0.04 1.69 1.85 3a8iA1 LYS 78 HD3 0.13 0.11 -0.02 -0.04 1.68 1.86 3a8iA1 LYS 78 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 3a8iA1 LYS 78 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 3a8iA1 SER 79 H 0.22 0.10 0.12 -0.55 8.46 8.36 3a8iA1 SER 79 HA 0.05 0.07 0.36 -0.75 4.49 4.22 3a8iA1 SER 79 HB2 0.11 -0.06 0.22 -0.04 3.95 4.18 3a8iA1 SER 79 HB3 0.11 0.03 0.12 -0.04 3.93 4.14 3a8iA1 GLY 80 H -0.00 0.46 0.42 -0.55 8.43 8.76 3a8iA1 GLY 80 HA2 0.24 -0.03 0.51 -0.51 4.01 4.22 3a8iA1 GLY 80 HA3 0.35 0.15 0.77 -0.51 4.01 4.77 3a8iA1 LYS 81 H 0.19 0.50 -0.03 -0.55 8.42 8.52 3a8iA1 LYS 81 HA -0.90 0.16 0.53 -0.75 4.32 3.36 3a8iA1 LYS 81 HB2 -0.15 0.01 0.19 -0.04 1.87 1.87 3a8iA1 LYS 81 HB3 -0.06 -0.13 0.17 -0.04 1.79 1.73 3a8iA1 LYS 81 HG2 -0.16 -0.09 0.09 -0.04 1.46 1.26 3a8iA1 LYS 81 HG3 -0.22 0.10 -0.06 -0.04 1.46 1.23 3a8iA1 LYS 81 HD2 -1.43 0.11 0.23 -0.04 1.69 0.55 3a8iA1 LYS 81 HD3 -0.42 -0.11 0.10 -0.04 1.68 1.21 3a8iA1 LYS 81 HE2 -0.14 -0.12 0.09 -0.04 2.99 2.77 3a8iA1 LYS 81 HE3 -0.18 0.32 0.28 -0.04 2.99 3.37 3a8iA1 ALA 82 H -0.24 0.69 0.37 -0.55 8.40 8.68 3a8iA1 ALA 82 HA -0.14 0.29 1.12 -0.75 4.34 4.86 3a8iA1 ALA 82 HB3 -0.21 -0.06 -0.15 -0.04 1.41 0.95 3a8iA1 LEU 83 H -0.07 0.41 0.33 -0.55 8.37 8.49 3a8iA1 LEU 83 HA -0.09 0.17 0.38 -0.75 4.35 4.06 3a8iA1 LEU 83 HB2 -0.12 0.05 0.13 -0.04 1.64 1.67 3a8iA1 LEU 83 HB3 -0.10 0.11 0.02 -0.04 1.64 1.63 3a8iA1 LEU 83 HG -0.08 -0.01 -0.11 -0.04 1.64 1.41 3a8iA1 LEU 83 HD13 -0.15 -0.00 -0.39 -0.04 0.93 0.34 3a8iA1 LEU 83 HD23 -0.12 -0.01 -0.26 -0.04 0.89 0.45 3a8iA1 TYR 84 H 0.01 0.18 0.16 -0.55 8.29 8.09 3a8iA1 TYR 84 HA -0.01 0.25 1.05 -0.75 4.56 5.09 3a8iA1 TYR 84 HB2 0.17 -0.01 0.08 -0.04 3.06 3.25 3a8iA1 TYR 84 HB3 -0.04 0.01 0.15 -0.04 2.98 3.05 3a8iA1 TYR 84 HD2 -0.10 0.06 -0.03 -0.04 7.15 7.05 3a8iA1 TYR 84 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 3a8iA1 SER 85 H -0.44 0.58 0.36 -0.55 8.46 8.42 3a8iA1 SER 85 HA -0.59 0.19 0.94 -0.75 4.49 4.28 3a8iA1 SER 85 HB2 -0.30 0.03 -0.36 -0.04 3.95 3.28 3a8iA1 SER 85 HB3 -0.29 -0.04 -0.18 -0.04 3.93 3.38 3a8iA1 GLY 86 H -0.51 0.16 0.15 -0.55 8.43 7.69 3a8iA1 GLY 86 HA2 -0.31 0.20 1.02 -0.51 4.01 4.42 3a8iA1 GLY 86 HA3 -0.31 0.02 0.36 -0.51 4.01 3.57 3a8iA1 MET 87 H -0.22 0.61 0.24 -0.55 8.47 8.55 3a8iA1 MET 87 HA -0.21 0.25 0.78 -0.75 4.52 4.58 3a8iA1 MET 87 HB2 -0.18 0.01 -0.17 -0.04 2.15 1.77 3a8iA1 MET 87 HB3 -0.21 -0.15 0.10 -0.04 2.03 1.73 3a8iA1 MET 87 HG2 -0.16 -0.01 -0.18 -0.04 2.63 2.24 3a8iA1 MET 87 HG3 -0.04 0.22 -0.04 -0.04 2.56 2.66 3a8iA1 MET 87 HE3 -0.08 -0.03 -0.12 -0.04 2.10 1.83 3a8iA1 LEU 88 H -0.14 0.38 0.13 -0.55 8.37 8.19 3a8iA1 LEU 88 HA -0.18 0.09 0.75 -0.75 4.35 4.25 3a8iA1 LEU 88 HB2 -0.02 0.28 -0.06 -0.04 1.64 1.80 3a8iA1 LEU 88 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.48 3a8iA1 LEU 88 HG -0.15 -0.03 -0.12 -0.04 1.64 1.30 3a8iA1 LEU 88 HD13 0.04 0.02 -0.08 -0.04 0.93 0.86 3a8iA1 LEU 88 HD23 -0.14 -0.02 -0.32 -0.04 0.89 0.37 3a8iA1 ASN 89 H -0.21 0.43 0.10 -0.55 8.53 8.30 3a8iA1 ASN 89 HA -0.28 0.25 0.81 -0.75 4.76 4.79 3a8iA1 ASN 89 HB2 -0.15 -0.09 0.16 -0.04 2.88 2.77 3a8iA1 ASN 89 HB3 -0.45 0.07 0.05 -0.04 2.79 2.41 3a8iA1 ASN 89 HD21 -0.08 0.29 0.00 -0.04 7.03 7.20 3a8iA1 ASN 89 HD22 -0.17 0.00 -0.06 -0.04 7.74 7.47 3a8iA1 ALA 90 H 0.12 0.19 0.12 -0.55 8.40 8.29 3a8iA1 ALA 90 HA 0.05 0.01 0.43 -0.75 4.34 4.08 3a8iA1 ALA 90 HB3 0.11 0.04 0.12 -0.04 1.41 1.64 3a8iA1 SER 91 H -0.00 0.05 -0.26 -0.55 8.46 7.70 3a8iA1 SER 91 HA 0.00 0.20 0.72 -0.75 4.49 4.66 3a8iA1 SER 91 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 3a8iA1 SER 91 HB3 -0.01 0.08 0.12 -0.04 3.93 4.08 3a8iA1 GLY 92 H -0.02 0.47 -0.46 -0.55 8.43 7.88 3a8iA1 GLY 92 HA2 -0.01 0.07 0.28 -0.51 4.01 3.85 3a8iA1 GLY 92 HA3 0.00 0.09 0.41 -0.51 4.01 4.01 3a8iA1 GLY 93 H -0.04 -0.08 -0.44 -0.55 8.43 7.32 3a8iA1 GLY 93 HA2 -0.04 0.25 0.31 -0.51 4.01 4.02 3a8iA1 GLY 93 HA3 -0.05 0.28 0.10 -0.51 4.01 3.83 3a8iA1 VAL 94 H -0.03 0.48 0.07 -0.55 8.24 8.21 3a8iA1 VAL 94 HA -0.09 0.13 0.59 -0.75 4.13 4.00 3a8iA1 VAL 94 HB 0.08 -0.07 -0.09 -0.04 2.12 2.00 3a8iA1 VAL 94 HG13 0.07 -0.02 -0.35 -0.04 0.97 0.63 3a8iA1 VAL 94 HG23 -0.05 0.06 -0.16 -0.04 0.95 0.76 3a8iA1 ILE 95 H -0.23 0.56 0.35 -0.55 8.25 8.38 3a8iA1 ILE 95 HA -0.21 0.00 0.62 -0.75 4.18 3.84 3a8iA1 ILE 95 HB -0.49 0.16 0.00 -0.04 1.89 1.52 3a8iA1 ILE 95 HG12 -0.59 -0.06 -0.09 -0.04 1.49 0.71 3a8iA1 ILE 95 HG13 -0.53 -0.08 -0.20 -0.04 1.21 0.35 3a8iA1 ILE 95 HG23 -0.44 -0.02 -0.15 -0.04 0.93 0.28 3a8iA1 ILE 95 HD13 -2.06 0.01 -0.20 -0.04 0.88 -1.41 3a8iA1 ASP 96 H -0.27 0.47 0.24 -0.55 8.40 8.29 3a8iA1 ASP 96 HA -0.86 0.03 0.33 -0.75 4.63 3.38 3a8iA1 ASP 96 HB2 -0.39 0.01 -0.29 -0.04 2.71 2.01 3a8iA1 ASP 96 HB3 -0.25 0.04 -0.09 -0.04 2.70 2.35 3a8iA1 ASP 97 H -0.10 0.08 0.16 -0.55 8.40 7.99 3a8iA1 ASP 97 HA -0.21 0.30 0.68 -0.75 4.63 4.64 3a8iA1 ASP 97 HB2 -0.08 0.10 0.10 -0.04 2.71 2.78 3a8iA1 ASP 97 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 3a8iA1 LEU 98 H -0.15 0.52 0.33 -0.55 8.37 8.53 3a8iA1 LEU 98 HA 0.00 0.12 0.73 -0.75 4.35 4.45 3a8iA1 LEU 98 HB2 -0.04 0.07 -0.01 -0.04 1.64 1.63 3a8iA1 LEU 98 HB3 -0.08 -0.03 -0.26 -0.04 1.64 1.22 3a8iA1 LEU 98 HG -0.16 0.00 -0.36 -0.04 1.64 1.08 3a8iA1 LEU 98 HD13 -0.12 0.00 -0.45 -0.04 0.93 0.32 3a8iA1 LEU 98 HD23 -0.10 -0.01 -0.28 -0.04 0.89 0.46 3a8iA1 ILE 99 H 0.02 0.44 0.34 -0.55 8.25 8.50 3a8iA1 ILE 99 HA 0.01 0.34 1.08 -0.75 4.18 4.87 3a8iA1 ILE 99 HB -0.00 -0.05 0.05 -0.04 1.89 1.84 3a8iA1 ILE 99 HG12 0.24 0.09 -0.17 -0.04 1.49 1.62 3a8iA1 ILE 99 HG13 0.10 -0.06 -0.20 -0.04 1.21 1.00 3a8iA1 ILE 99 HG23 -0.49 0.02 -0.22 -0.04 0.93 0.19 3a8iA1 ILE 99 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 3a8iA1 VAL 100 H -0.14 0.58 0.34 -0.55 8.24 8.47 3a8iA1 VAL 100 HA 0.01 0.37 1.14 -0.75 4.13 4.90 3a8iA1 VAL 100 HB -0.04 -0.04 -0.13 -0.04 2.12 1.87 3a8iA1 VAL 100 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 3a8iA1 VAL 100 HG23 0.13 -0.00 -0.22 -0.04 0.95 0.81 3a8iA1 TYR 101 H 0.10 0.57 0.39 -0.55 8.29 8.80 3a8iA1 TYR 101 HA -0.12 0.32 0.88 -0.75 4.56 4.89 3a8iA1 TYR 101 HB2 -0.51 -0.13 -0.04 -0.04 3.06 2.34 3a8iA1 TYR 101 HB3 -0.30 0.14 -0.14 -0.04 2.98 2.64 3a8iA1 TYR 101 HD2 0.05 0.10 -0.26 -0.04 7.15 7.01 3a8iA1 TYR 101 HE2 0.06 -0.01 -0.29 -0.04 6.85 6.57 3a8iA1 TYR 102 H -0.13 0.77 0.18 -0.55 8.29 8.55 3a8iA1 TYR 102 HA -1.18 0.05 0.84 -0.75 4.56 3.52 3a8iA1 TYR 102 HB2 -0.39 -0.00 -0.01 -0.04 3.06 2.61 3a8iA1 TYR 102 HB3 -0.25 0.15 0.14 -0.04 2.98 2.97 3a8iA1 TYR 102 HD2 -0.70 0.04 -0.20 -0.04 7.15 6.24 3a8iA1 TYR 102 HE2 -0.05 -0.10 -0.58 -0.04 6.85 6.08 3a8iA1 PHE 103 H -0.95 0.58 0.37 -0.55 8.34 7.78 3a8iA1 PHE 103 HA -0.46 0.10 1.03 -0.75 4.62 4.54 3a8iA1 PHE 103 HB2 -0.67 0.08 0.16 -0.04 3.15 2.67 3a8iA1 PHE 103 HB3 -0.33 -0.05 0.02 -0.04 3.06 2.66 3a8iA1 PHE 103 HD2 -1.23 0.02 -0.16 -0.04 7.28 5.86 3a8iA1 PHE 103 HE2 -0.25 0.03 -0.26 -0.04 7.38 6.86 3a8iA1 PHE 103 HZ -0.40 -0.02 -0.23 -0.04 7.32 6.63 3a8iA1 THR 104 H -0.33 0.52 0.41 -0.55 8.28 8.33 3a8iA1 THR 104 HA -0.20 0.21 0.78 -0.75 4.39 4.43 3a8iA1 THR 104 HB 0.05 -0.00 0.14 -0.04 4.32 4.47 3a8iA1 THR 104 HG23 0.05 0.03 -0.21 -0.04 1.22 1.06 3a8iA1 GLU 105 H 0.13 0.21 0.14 -0.55 8.60 8.53 3a8iA1 GLU 105 HA 0.38 0.14 0.42 -0.75 4.29 4.47 3a8iA1 GLU 105 HB2 0.18 0.07 0.15 -0.04 2.09 2.45 3a8iA1 GLU 105 HB3 0.14 -0.04 0.13 -0.04 1.99 2.18 3a8iA1 GLU 105 HG2 0.12 0.02 0.04 -0.04 2.34 2.49 3a8iA1 GLU 105 HG3 0.16 -0.01 -0.07 -0.04 2.34 2.38 3a8iA1 ASP 106 H 0.17 -0.02 -0.58 -0.55 8.40 7.42 3a8iA1 ASP 106 HA 0.26 0.30 0.81 -0.75 4.63 5.24 3a8iA1 ASP 106 HB2 0.13 0.02 -0.02 -0.04 2.71 2.79 3a8iA1 ASP 106 HB3 0.12 -0.15 0.10 -0.04 2.70 2.73 3a8iA1 PHE 107 H 0.26 0.63 -0.13 -0.55 8.34 8.55 3a8iA1 PHE 107 HA 0.19 0.37 0.93 -0.75 4.62 5.36 3a8iA1 PHE 107 HB2 0.08 0.02 -0.13 -0.04 3.15 3.08 3a8iA1 PHE 107 HB3 0.08 -0.15 0.13 -0.04 3.06 3.07 3a8iA1 PHE 107 HD2 0.08 0.09 0.05 -0.04 7.28 7.45 3a8iA1 PHE 107 HE2 -0.08 -0.01 -0.06 -0.04 7.38 7.19 3a8iA1 PHE 107 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.05 3a8iA1 PHE 108 H 0.57 0.59 0.37 -0.55 8.34 9.32 3a8iA1 PHE 108 HA -0.29 0.22 1.05 -0.75 4.62 4.84 3a8iA1 PHE 108 HB2 0.08 -0.06 -0.03 -0.04 3.15 3.09 3a8iA1 PHE 108 HB3 -0.03 0.06 0.01 -0.04 3.06 3.06 3a8iA1 PHE 108 HD2 0.06 -0.04 -0.29 -0.04 7.28 6.97 3a8iA1 PHE 108 HE2 0.09 0.10 -0.10 -0.04 7.38 7.44 3a8iA1 PHE 108 HZ 0.09 0.04 -0.08 -0.04 7.32 7.33 3a8iA1 ARG 109 H -0.08 0.59 0.37 -0.55 8.46 8.79 3a8iA1 ARG 109 HA 0.16 0.32 1.17 -0.75 4.34 5.24 3a8iA1 ARG 109 HB2 0.14 -0.02 -0.11 -0.04 1.90 1.87 3a8iA1 ARG 109 HB3 -0.08 -0.03 -0.00 -0.04 1.80 1.65 3a8iA1 ARG 109 HG2 0.12 -0.03 -0.40 -0.04 1.67 1.32 3a8iA1 ARG 109 HG3 0.04 0.07 -0.09 -0.04 1.67 1.64 3a8iA1 ARG 109 HD2 -0.61 -0.01 -0.19 -0.04 3.22 2.37 3a8iA1 ARG 109 HD3 -0.35 -0.01 -0.20 -0.04 3.22 2.62 3a8iA1 LEU 110 H 0.11 0.63 0.36 -0.55 8.37 8.92 3a8iA1 LEU 110 HA 0.09 0.35 1.12 -0.75 4.35 5.15 3a8iA1 LEU 110 HB2 0.05 -0.08 -0.02 -0.04 1.64 1.55 3a8iA1 LEU 110 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 3a8iA1 LEU 110 HG 0.08 -0.01 -0.17 -0.04 1.64 1.50 3a8iA1 LEU 110 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.75 3a8iA1 LEU 110 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.67 3a8iA1 VAL 111 H 0.08 0.58 0.30 -0.55 8.24 8.66 3a8iA1 VAL 111 HA 0.05 0.30 1.04 -0.75 4.13 4.76 3a8iA1 VAL 111 HB 0.17 -0.06 0.09 -0.04 2.12 2.27 3a8iA1 VAL 111 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 3a8iA1 VAL 111 HG23 0.21 -0.01 -0.27 -0.04 0.95 0.84 3a8iA1 VAL 112 H -0.03 0.64 0.25 -0.55 8.24 8.55 3a8iA1 VAL 112 HA -0.06 0.20 0.94 -0.75 4.13 4.45 3a8iA1 VAL 112 HB -0.11 -0.07 0.06 -0.04 2.12 1.97 3a8iA1 VAL 112 HG13 -0.03 0.01 -0.27 -0.04 0.97 0.63 3a8iA1 VAL 112 HG23 -0.07 0.08 -0.14 -0.04 0.95 0.77 3a8iA1 ASN 113 H -0.14 0.15 0.17 -0.55 8.53 8.16 3a8iA1 ASN 113 HA -0.16 0.14 0.50 -0.75 4.76 4.49 3a8iA1 ASN 113 HB2 -0.17 0.00 0.11 -0.04 2.88 2.79 3a8iA1 ASN 113 HB3 -0.12 -0.13 0.11 -0.04 2.79 2.61 3a8iA1 ASN 113 HD21 0.01 0.04 0.06 -0.04 7.03 7.10 3a8iA1 ASN 113 HD22 -0.13 -0.02 0.16 -0.04 7.74 7.71 3a8iA1 SER 114 H -0.20 0.12 0.16 -0.55 8.46 8.00 3a8iA1 SER 114 HA -0.26 0.25 0.49 -0.75 4.49 4.22 3a8iA1 SER 114 HB2 -0.31 0.11 0.03 -0.04 3.95 3.74 3a8iA1 SER 114 HB3 -0.47 0.00 -0.16 -0.04 3.93 3.26 3a8iA1 ALA 115 H -0.29 0.05 0.05 -0.55 8.40 7.66 3a8iA1 ALA 115 HA -0.39 0.16 0.41 -0.75 4.34 3.77 3a8iA1 ALA 115 HB3 -0.85 0.02 0.10 -0.04 1.41 0.64 3a8iA1 THR 116 H -0.19 0.10 -0.68 -0.55 8.28 6.96 3a8iA1 THR 116 HA -0.13 0.18 0.37 -0.75 4.39 4.06 3a8iA1 THR 116 HB -0.26 -0.01 0.09 -0.04 4.32 4.10 3a8iA1 THR 116 HG23 -0.42 0.01 -0.05 -0.04 1.22 0.72 3a8iA1 ARG 117 H -0.12 0.47 -0.40 -0.55 8.46 7.85 3a8iA1 ARG 117 HA -0.08 0.05 0.16 -0.75 4.34 3.72 3a8iA1 ARG 117 HB2 -0.10 0.14 0.14 -0.04 1.90 2.03 3a8iA1 ARG 117 HB3 -0.06 0.04 0.13 -0.04 1.80 1.86 3a8iA1 ARG 117 HG2 -0.00 -0.06 -0.38 -0.04 1.67 1.19 3a8iA1 ARG 117 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.54 3a8iA1 ARG 117 HD2 -0.01 0.08 -0.01 -0.04 3.22 3.24 3a8iA1 ARG 117 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 3a8iA1 GLU 118 H -0.03 0.17 -0.18 -0.55 8.60 8.01 3a8iA1 GLU 118 HA 0.02 0.09 0.22 -0.75 4.29 3.86 3a8iA1 GLU 118 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 3a8iA1 GLU 118 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 3a8iA1 GLU 118 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 3a8iA1 GLU 118 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 3a8iA1 LYS 119 H -0.02 0.10 -0.08 -0.55 8.42 7.87 3a8iA1 LYS 119 HA 0.05 0.06 0.37 -0.75 4.32 4.04 3a8iA1 LYS 119 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 3a8iA1 LYS 119 HB3 -0.06 0.06 0.09 -0.04 1.79 1.84 3a8iA1 LYS 119 HG2 -0.08 0.02 -0.23 -0.04 1.46 1.13 3a8iA1 LYS 119 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 3a8iA1 LYS 119 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.57 3a8iA1 LYS 119 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 3a8iA1 LYS 119 HE2 -0.16 -0.07 0.03 -0.04 2.99 2.75 3a8iA1 LYS 119 HE3 -0.22 -0.00 -0.05 -0.04 2.99 2.68 3a8iA1 ASP 120 H -0.03 0.53 -0.32 -0.55 8.40 8.04 3a8iA1 ASP 120 HA 0.05 0.04 0.26 -0.75 4.63 4.23 3a8iA1 ASP 120 HB2 -0.03 0.11 0.00 -0.04 2.71 2.75 3a8iA1 ASP 120 HB3 0.00 -0.04 -0.16 -0.04 2.70 2.46 3a8iA1 LEU 121 H 0.04 0.59 -0.06 -0.55 8.37 8.39 3a8iA1 LEU 121 HA 0.07 -0.00 0.38 -0.75 4.35 4.04 3a8iA1 LEU 121 HB2 0.04 0.11 0.16 -0.04 1.64 1.90 3a8iA1 LEU 121 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 3a8iA1 LEU 121 HG 0.02 0.14 0.07 -0.04 1.64 1.83 3a8iA1 LEU 121 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 3a8iA1 LEU 121 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 3a8iA1 SER 122 H 0.09 0.50 -0.29 -0.55 8.46 8.21 3a8iA1 SER 122 HA 0.06 0.05 0.29 -0.75 4.49 4.14 3a8iA1 SER 122 HB2 0.13 0.06 0.07 -0.04 3.95 4.17 3a8iA1 SER 122 HB3 0.08 -0.03 0.01 -0.04 3.93 3.95 3a8iA1 TRP 123 H 0.31 0.51 -0.11 -0.55 7.97 8.14 3a8iA1 TRP 123 HA 0.13 0.01 0.44 -0.75 4.62 4.45 3a8iA1 TRP 123 HB2 0.03 0.06 0.11 -0.04 3.23 3.39 3a8iA1 TRP 123 HB3 0.03 0.09 0.09 -0.04 3.23 3.39 3a8iA1 TRP 123 HD1 -0.04 0.01 -0.20 -0.04 7.22 6.94 3a8iA1 TRP 123 HE1 -0.29 0.13 -0.04 -0.04 10.20 9.96 3a8iA1 TRP 123 HE3 0.10 0.01 0.01 -0.04 7.59 7.66 3a8iA1 TRP 123 HZ2 -0.22 0.07 0.05 -0.04 7.44 7.30 3a8iA1 TRP 123 HZ3 0.11 -0.01 0.01 -0.04 7.13 7.20 3a8iA1 TRP 123 HH2 0.08 -0.11 0.05 -0.04 7.19 7.17 3a8iA1 ILE 124 H 0.24 0.61 -0.23 -0.55 8.25 8.32 3a8iA1 ILE 124 HA 0.26 0.03 0.45 -0.75 4.18 4.16 3a8iA1 ILE 124 HB 0.13 0.06 0.12 -0.04 1.89 2.16 3a8iA1 ILE 124 HG12 0.18 -0.03 -0.08 -0.04 1.49 1.53 3a8iA1 ILE 124 HG13 0.24 0.04 -0.04 -0.04 1.21 1.41 3a8iA1 ILE 124 HG23 0.20 -0.02 -0.17 -0.04 0.93 0.90 3a8iA1 ILE 124 HD13 0.08 -0.03 -0.20 -0.04 0.88 0.68 3a8iA1 THR 125 H 0.06 0.71 -0.02 -0.55 8.28 8.49 3a8iA1 THR 125 HA -0.02 -0.00 0.30 -0.75 4.39 3.90 3a8iA1 THR 125 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 3a8iA1 THR 125 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 3a8iA1 GLN 126 H -0.05 0.54 -0.25 -0.55 8.47 8.16 3a8iA1 GLN 126 HA -0.15 0.01 0.60 -0.75 4.36 4.06 3a8iA1 GLN 126 HB2 -0.16 -0.01 0.13 -0.04 2.15 2.07 3a8iA1 GLN 126 HB3 -0.37 0.09 0.18 -0.04 2.02 1.88 3a8iA1 GLN 126 HG2 -0.64 0.02 -0.27 -0.04 2.40 1.46 3a8iA1 GLN 126 HG3 -0.27 -0.05 0.03 -0.04 2.39 2.05 3a8iA1 GLN 126 HE21 -0.27 -0.05 -0.01 -0.04 6.97 6.59 3a8iA1 GLN 126 HE22 -0.42 0.00 -0.04 -0.04 7.69 7.19 3a8iA1 HIS 127 H -0.09 0.48 -0.10 -0.55 8.41 8.15 3a8iA1 HIS 127 HA -0.01 0.10 0.46 -0.75 4.63 4.43 3a8iA1 HIS 127 HB2 0.07 0.06 0.07 -0.04 3.26 3.43 3a8iA1 HIS 127 HB3 0.27 -0.03 0.06 -0.04 3.20 3.46 3a8iA1 HIS 127 HD2 0.02 -0.01 0.00 -0.04 6.97 6.94 3a8iA1 HIS 127 HE1 -3.46 -0.08 0.02 -0.04 7.75 4.19 3a8iA1 ALA 128 H -0.07 0.44 -0.18 -0.55 8.40 8.05 3a8iA1 ALA 128 HA -1.19 0.04 0.46 -0.75 4.34 2.89 3a8iA1 ALA 128 HB3 -0.53 -0.01 0.01 -0.04 1.41 0.85 3a8iA1 GLU 129 H -0.10 0.33 -0.30 -0.55 8.60 7.98 3a8iA1 GLU 129 HA -0.09 -0.03 0.21 -0.75 4.29 3.63 3a8iA1 GLU 129 HB2 -0.08 0.19 0.17 -0.04 2.09 2.32 3a8iA1 GLU 129 HB3 -0.09 0.07 0.08 -0.04 1.99 2.02 3a8iA1 GLU 129 HG2 -0.07 -0.03 -0.13 -0.04 2.34 2.06 3a8iA1 GLU 129 HG3 -0.06 -0.05 0.07 -0.04 2.34 2.26 3a8iA1 PRO 130 HA -0.14 0.09 0.60 -0.51 4.44 4.47 3a8iA1 PRO 130 HB2 -0.39 0.02 -0.04 -0.04 2.28 1.83 3a8iA1 PRO 130 HB3 -0.18 -0.01 0.09 -0.04 2.02 1.88 3a8iA1 PRO 130 HG2 -0.17 0.11 -0.04 -0.04 2.03 1.89 3a8iA1 PRO 130 HG3 -0.11 0.00 0.02 -0.04 2.03 1.91 3a8iA1 PRO 130 HD2 0.00 0.15 -0.47 -0.04 3.68 3.32 3a8iA1 PRO 130 HD3 -0.08 0.14 0.06 -0.04 3.65 3.73 3a8iA1 PHE 131 H 0.05 0.46 -0.31 -0.55 8.34 7.98 3a8iA1 PHE 131 HA -0.05 0.10 0.73 -0.75 4.62 4.64 3a8iA1 PHE 131 HB2 -0.27 0.13 0.08 -0.04 3.15 3.05 3a8iA1 PHE 131 HB3 -0.04 -0.10 0.05 -0.04 3.06 2.93 3a8iA1 PHE 131 HD2 -0.01 0.06 0.04 -0.04 7.28 7.32 3a8iA1 PHE 131 HE2 0.13 0.02 -0.05 -0.04 7.38 7.44 3a8iA1 PHE 131 HZ -0.18 -0.00 -0.04 -0.04 7.32 7.05 3a8iA1 GLY 132 H -0.04 0.45 -0.32 -0.55 8.43 7.97 3a8iA1 GLY 132 HA2 -0.04 0.08 0.30 -0.51 4.01 3.84 3a8iA1 GLY 132 HA3 -0.01 -0.03 0.43 -0.51 4.01 3.89 3a8iA1 ILE 133 H -0.09 0.19 -0.20 -0.55 8.25 7.61 3a8iA1 ILE 133 HA -0.01 0.11 0.44 -0.75 4.18 3.97 3a8iA1 ILE 133 HB -0.22 -0.05 -0.08 -0.04 1.89 1.50 3a8iA1 ILE 133 HG12 -0.26 0.10 -0.16 -0.04 1.49 1.14 3a8iA1 ILE 133 HG13 -0.34 -0.03 -0.16 -0.04 1.21 0.65 3a8iA1 ILE 133 HG23 -0.00 -0.01 -0.31 -0.04 0.93 0.57 3a8iA1 ILE 133 HD13 0.04 0.03 -0.51 -0.04 0.88 0.40 3a8iA1 GLU 134 H 0.01 0.69 0.36 -0.55 8.60 9.11 3a8iA1 GLU 134 HA -0.02 0.11 0.81 -0.75 4.29 4.44 3a8iA1 GLU 134 HB2 -0.01 0.03 0.13 -0.04 2.09 2.19 3a8iA1 GLU 134 HB3 -0.01 -0.08 0.22 -0.04 1.99 2.09 3a8iA1 GLU 134 HG2 -0.01 0.02 -0.23 -0.04 2.34 2.08 3a8iA1 GLU 134 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 3a8iA1 ILE 135 H -0.01 0.22 0.13 -0.55 8.25 8.04 3a8iA1 ILE 135 HA 0.04 0.27 0.89 -0.75 4.18 4.63 3a8iA1 ILE 135 HB 0.00 -0.02 0.11 -0.04 1.89 1.95 3a8iA1 ILE 135 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.28 3a8iA1 ILE 135 HG13 -0.03 -0.03 -0.44 -0.04 1.21 0.66 3a8iA1 ILE 135 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 3a8iA1 ILE 135 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.68 3a8iA1 THR 136 H 0.05 0.75 0.30 -0.55 8.28 8.83 3a8iA1 THR 136 HA 0.02 0.19 1.01 -0.75 4.39 4.85 3a8iA1 THR 136 HB 0.03 -0.09 0.14 -0.04 4.32 4.36 3a8iA1 THR 136 HG23 0.01 -0.00 -0.22 -0.04 1.22 0.96 3a8iA1 VAL 137 H 0.02 0.21 0.15 -0.55 8.24 8.07 3a8iA1 VAL 137 HA 0.04 0.19 0.78 -0.75 4.13 4.37 3a8iA1 VAL 137 HB 0.03 -0.01 0.22 -0.04 2.12 2.31 3a8iA1 VAL 137 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 3a8iA1 VAL 137 HG23 0.03 0.02 -0.04 -0.04 0.95 0.91 3a8iA1 ARG 138 H 0.03 0.76 0.33 -0.55 8.46 9.03 3a8iA1 ARG 138 HA 0.02 0.07 0.65 -0.75 4.34 4.33 3a8iA1 ARG 138 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 3a8iA1 ARG 138 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 3a8iA1 ARG 138 HG2 0.03 0.08 -0.08 -0.04 1.67 1.66 3a8iA1 ARG 138 HG3 0.01 0.01 -0.10 -0.04 1.67 1.55 3a8iA1 ARG 138 HD2 0.01 -0.00 -0.23 -0.04 3.22 2.96 3a8iA1 ARG 138 HD3 0.02 0.02 -0.10 -0.04 3.22 3.11 3a8iA1 ASP 139 H 0.05 0.39 -0.11 -0.55 8.40 8.18 3a8iA1 ASP 139 HA 0.09 0.22 0.59 -0.75 4.63 4.79 3a8iA1 ASP 139 HB2 0.06 0.00 0.09 -0.04 2.71 2.82 3a8iA1 ASP 139 HB3 0.10 0.02 0.13 -0.04 2.70 2.91 3a8iA1 ASP 140 H 0.04 0.05 -0.28 -0.55 8.40 7.66 3a8iA1 ASP 140 HA 0.04 0.07 0.51 -0.75 4.63 4.50 3a8iA1 ASP 140 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 3a8iA1 ASP 140 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 3a8iA1 LEU 141 H 0.05 0.40 -0.41 -0.55 8.37 7.86 3a8iA1 LEU 141 HA 0.04 0.09 1.04 -0.75 4.35 4.77 3a8iA1 LEU 141 HB2 0.03 0.10 0.04 -0.04 1.64 1.76 3a8iA1 LEU 141 HB3 0.03 0.08 -0.01 -0.04 1.64 1.70 3a8iA1 LEU 141 HG 0.01 -0.14 -0.21 -0.04 1.64 1.25 3a8iA1 LEU 141 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.73 3a8iA1 LEU 141 HD23 -0.00 -0.01 -0.31 -0.04 0.89 0.53 3a8iA1 SER 142 H 0.07 0.51 0.27 -0.55 8.46 8.76 3a8iA1 SER 142 HA 0.15 0.22 0.89 -0.75 4.49 4.99 3a8iA1 SER 142 HB2 0.10 0.07 -0.02 -0.04 3.95 4.06 3a8iA1 SER 142 HB3 0.15 -0.10 0.05 -0.04 3.93 3.98 3a8iA1 MET 143 H 0.18 0.09 0.15 -0.55 8.47 8.35 3a8iA1 MET 143 HA 0.12 0.43 1.05 -0.75 4.52 5.36 3a8iA1 MET 143 HB2 0.10 0.07 -0.49 -0.04 2.15 1.79 3a8iA1 MET 143 HB3 0.13 -0.04 -0.30 -0.04 2.03 1.78 3a8iA1 MET 143 HG2 0.15 -0.06 -0.39 -0.04 2.63 2.28 3a8iA1 MET 143 HG3 0.13 0.07 -0.45 -0.04 2.56 2.26 3a8iA1 MET 143 HE3 0.11 -0.01 -0.21 -0.04 2.10 1.94 3a8iA1 ILE 144 H 0.17 0.70 0.31 -0.55 8.25 8.88 3a8iA1 ILE 144 HA 0.36 0.15 1.16 -0.75 4.18 5.10 3a8iA1 ILE 144 HB 0.28 0.04 0.07 -0.04 1.89 2.25 3a8iA1 ILE 144 HG12 0.58 -0.04 -0.14 -0.04 1.49 1.86 3a8iA1 ILE 144 HG13 0.30 -0.12 -0.30 -0.04 1.21 1.06 3a8iA1 ILE 144 HG23 0.30 0.01 -0.28 -0.04 0.93 0.92 3a8iA1 ILE 144 HD13 0.52 0.02 -0.14 -0.04 0.88 1.25 3a8iA1 ALA 145 H 0.35 0.57 0.34 -0.55 8.40 9.11 3a8iA1 ALA 145 HA 0.21 0.23 1.14 -0.75 4.34 5.16 3a8iA1 ALA 145 HB3 0.25 -0.02 0.05 -0.04 1.41 1.65 3a8iA1 VAL 146 H 0.19 0.92 0.42 -0.55 8.24 9.22 3a8iA1 VAL 146 HA 0.10 0.22 0.97 -0.75 4.13 4.66 3a8iA1 VAL 146 HB 0.16 -0.07 0.14 -0.04 2.12 2.30 3a8iA1 VAL 146 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 3a8iA1 VAL 146 HG23 0.17 0.01 -0.20 -0.04 0.95 0.89 3a8iA1 GLN 147 H 0.07 0.66 0.40 -0.55 8.47 9.05 3a8iA1 GLN 147 HA 0.03 0.26 1.12 -0.75 4.36 5.02 3a8iA1 GLN 147 HB2 0.27 -0.01 -0.06 -0.04 2.15 2.32 3a8iA1 GLN 147 HB3 0.09 -0.01 -0.17 -0.04 2.02 1.88 3a8iA1 GLN 147 HG2 0.21 -0.07 -0.74 -0.04 2.40 1.76 3a8iA1 GLN 147 HG3 0.16 -0.09 -0.25 -0.04 2.39 2.17 3a8iA1 GLN 147 HE21 0.05 0.11 -0.32 -0.04 6.97 6.76 3a8iA1 GLN 147 HE22 0.10 0.15 -0.26 -0.04 7.69 7.64 3a8iA1 GLY 148 H -0.02 0.62 0.23 -0.55 8.43 8.71 3a8iA1 GLY 148 HA2 -0.03 0.31 0.45 -0.51 4.01 4.22 3a8iA1 GLY 148 HA3 -0.04 0.13 0.58 -0.51 4.01 4.18 3a8iA1 PRO 149 HA -0.05 -0.02 0.48 -0.51 4.44 4.35 3a8iA1 PRO 149 HB2 -0.04 0.04 -0.06 -0.04 2.28 2.17 3a8iA1 PRO 149 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.03 3a8iA1 PRO 149 HG2 -0.06 0.12 -0.34 -0.04 2.03 1.71 3a8iA1 PRO 149 HG3 -0.05 0.15 -0.04 -0.04 2.03 2.05 3a8iA1 PRO 149 HD2 -0.06 0.04 -0.11 -0.04 3.68 3.50 3a8iA1 PRO 149 HD3 -0.05 0.14 0.06 -0.04 3.65 3.76 3a8iA1 ASN 150 H -0.06 0.75 -0.10 -0.55 8.53 8.58 3a8iA1 ASN 150 HA -0.06 0.12 0.80 -0.75 4.76 4.87 3a8iA1 ASN 150 HB2 -0.06 0.06 -0.12 -0.04 2.88 2.72 3a8iA1 ASN 150 HB3 -0.05 -0.06 0.10 -0.04 2.79 2.74 3a8iA1 ASN 150 HD21 -0.04 0.05 0.03 -0.04 7.03 7.03 3a8iA1 ASN 150 HD22 -0.05 -0.02 0.02 -0.04 7.74 7.65 3a8iA1 ALA 151 H -0.07 0.54 -0.32 -0.55 8.40 8.00 3a8iA1 ALA 151 HA -0.06 0.07 0.31 -0.75 4.34 3.91 3a8iA1 ALA 151 HB3 -0.05 0.02 -0.23 -0.04 1.41 1.11 3a8iA1 GLN 152 H -0.16 0.21 -0.19 -0.55 8.47 7.78 3a8iA1 GLN 152 HA -0.28 0.06 0.30 -0.75 4.36 3.68 3a8iA1 GLN 152 HB2 -0.19 0.03 0.01 -0.04 2.15 1.96 3a8iA1 GLN 152 HB3 -0.18 0.06 -0.09 -0.04 2.02 1.76 3a8iA1 GLN 152 HG2 -2.00 0.02 -0.16 -0.04 2.40 0.22 3a8iA1 GLN 152 HG3 -0.55 -0.14 -0.07 -0.04 2.39 1.59 3a8iA1 GLN 152 HE21 -0.12 0.06 0.05 -0.04 6.97 6.93 3a8iA1 GLN 152 HE22 -0.31 -0.00 0.20 -0.04 7.69 7.53 3a8iA1 ALA 153 H -0.07 0.09 -0.36 -0.55 8.40 7.52 3a8iA1 ALA 153 HA -0.03 0.05 0.34 -0.75 4.34 3.94 3a8iA1 ALA 153 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 3a8iA1 LYS 154 H -0.07 0.56 -0.15 -0.55 8.42 8.20 3a8iA1 LYS 154 HA -0.10 0.06 0.50 -0.75 4.32 4.03 3a8iA1 LYS 154 HB2 -0.09 -0.03 0.03 -0.04 1.87 1.74 3a8iA1 LYS 154 HB3 -0.11 0.02 -0.10 -0.04 1.79 1.56 3a8iA1 LYS 154 HG2 -0.08 0.01 -0.00 -0.04 1.46 1.35 3a8iA1 LYS 154 HG3 -0.07 0.07 0.06 -0.04 1.46 1.48 3a8iA1 LYS 154 HD2 -0.08 -0.09 -0.26 -0.04 1.69 1.22 3a8iA1 LYS 154 HD3 -0.09 0.01 -0.38 -0.04 1.68 1.18 3a8iA1 LYS 154 HE2 -0.06 0.04 0.01 -0.04 2.99 2.93 3a8iA1 LYS 154 HE3 -0.06 -0.10 -0.05 -0.04 2.99 2.74 3a8iA1 ALA 155 H -0.05 0.76 -0.10 -0.55 8.40 8.46 3a8iA1 ALA 155 HA -0.13 -0.02 0.33 -0.75 4.34 3.77 3a8iA1 ALA 155 HB3 0.18 -0.01 -0.01 -0.04 1.41 1.53 3a8iA1 ALA 156 H -0.20 0.56 -0.27 -0.55 8.40 7.94 3a8iA1 ALA 156 HA -1.60 -0.07 0.31 -0.75 4.34 2.22 3a8iA1 ALA 156 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 3a8iA1 THR 157 H -0.21 0.48 -0.44 -0.55 8.28 7.56 3a8iA1 THR 157 HA -0.09 0.01 0.45 -0.75 4.39 4.01 3a8iA1 THR 157 HB -0.08 -0.10 0.09 -0.04 4.32 4.18 3a8iA1 THR 157 HG23 -0.08 0.04 0.06 -0.04 1.22 1.19 3a8iA1 LEU 158 H -0.28 0.56 -0.27 -0.55 8.37 7.83 3a8iA1 LEU 158 HA -0.07 0.11 0.74 -0.75 4.35 4.38 3a8iA1 LEU 158 HB2 -0.12 0.05 -0.01 -0.04 1.64 1.52 3a8iA1 LEU 158 HB3 -0.17 -0.13 0.07 -0.04 1.64 1.36 3a8iA1 LEU 158 HG -0.27 0.14 -0.05 -0.04 1.64 1.42 3a8iA1 LEU 158 HD13 -0.77 -0.04 -0.18 -0.04 0.93 -0.10 3a8iA1 LEU 158 HD23 -0.18 0.02 -0.21 -0.04 0.89 0.48 3a8iA1 PHE 159 H -0.15 0.36 -0.32 -0.55 8.34 7.68 3a8iA1 PHE 159 HA 0.06 -0.03 0.56 -0.75 4.62 4.45 3a8iA1 PHE 159 HB2 0.01 0.16 0.04 -0.04 3.15 3.33 3a8iA1 PHE 159 HB3 0.00 -0.16 -0.08 -0.04 3.06 2.78 3a8iA1 PHE 159 HD2 0.06 0.00 -0.23 -0.04 7.28 7.07 3a8iA1 PHE 159 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.13 3a8iA1 PHE 159 HZ -0.36 -0.04 -0.19 -0.04 7.32 6.69 3a8iA1 ASN 160 H 0.14 0.02 0.14 -0.55 8.53 8.28 3a8iA1 ASN 160 HA 0.07 0.23 0.57 -0.75 4.76 4.88 3a8iA1 ASN 160 HB2 0.04 -0.08 0.19 -0.04 2.88 2.99 3a8iA1 ASN 160 HB3 0.05 0.12 0.12 -0.04 2.79 3.05 3a8iA1 ASN 160 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 3a8iA1 ASN 160 HD22 0.03 0.09 0.05 -0.04 7.74 7.86 3a8iA1 ASP 161 H 0.03 0.15 0.13 -0.55 8.40 8.17 3a8iA1 ASP 161 HA 0.04 0.18 0.38 -0.75 4.63 4.47 3a8iA1 ASP 161 HB2 0.02 -0.04 0.14 -0.04 2.71 2.78 3a8iA1 ASP 161 HB3 0.01 0.04 -0.01 -0.04 2.70 2.71 3a8iA1 ALA 162 H 0.01 0.07 -0.08 -0.55 8.40 7.85 3a8iA1 ALA 162 HA -0.01 0.13 0.39 -0.75 4.34 4.09 3a8iA1 ALA 162 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3a8iA1 GLN 163 H -0.03 0.01 -0.30 -0.55 8.47 7.61 3a8iA1 GLN 163 HA -0.18 0.05 0.37 -0.75 4.36 3.84 3a8iA1 GLN 163 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.13 3a8iA1 GLN 163 HB3 -0.54 0.08 -0.05 -0.04 2.02 1.47 3a8iA1 GLN 163 HG2 -0.30 0.13 0.04 -0.04 2.40 2.23 3a8iA1 GLN 163 HG3 -0.12 -0.14 -0.07 -0.04 2.39 2.02 3a8iA1 GLN 163 HE21 -0.00 -0.05 0.04 -0.04 6.97 6.92 3a8iA1 GLN 163 HE22 -0.09 0.42 0.11 -0.04 7.69 8.09 3a8iA1 ARG 164 H 0.06 0.48 -0.27 -0.55 8.46 8.18 3a8iA1 ARG 164 HA 0.17 0.04 0.38 -0.75 4.34 4.18 3a8iA1 ARG 164 HB2 0.08 0.03 0.07 -0.04 1.90 2.04 3a8iA1 ARG 164 HB3 0.08 -0.04 -0.05 -0.04 1.80 1.75 3a8iA1 ARG 164 HG2 0.20 -0.06 -0.01 -0.04 1.67 1.77 3a8iA1 ARG 164 HG3 0.23 0.09 -0.08 -0.04 1.67 1.86 3a8iA1 ARG 164 HD2 0.06 -0.09 -0.07 -0.04 3.22 3.08 3a8iA1 ARG 164 HD3 0.06 -0.07 -0.06 -0.04 3.22 3.11 3a8iA1 GLN 165 H 0.01 0.57 -0.14 -0.55 8.47 8.36 3a8iA1 GLN 165 HA 0.00 0.01 0.47 -0.75 4.36 4.09 3a8iA1 GLN 165 HB2 -0.01 0.08 0.25 -0.04 2.15 2.43 3a8iA1 GLN 165 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.92 3a8iA1 GLN 165 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 3a8iA1 GLN 165 HG3 -0.00 -0.10 -0.02 -0.04 2.39 2.23 3a8iA1 GLN 165 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 3a8iA1 GLN 165 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3a8iA1 ALA 166 H -0.05 0.53 -0.09 -0.55 8.40 8.24 3a8iA1 ALA 166 HA -0.05 0.00 0.40 -0.75 4.34 3.94 3a8iA1 ALA 166 HB3 -0.11 0.00 0.02 -0.04 1.41 1.28 3a8iA1 VAL 167 H -0.04 0.36 -0.38 -0.55 8.24 7.63 3a8iA1 VAL 167 HA -0.03 0.14 0.65 -0.75 4.13 4.13 3a8iA1 VAL 167 HB 0.06 -0.07 0.06 -0.04 2.12 2.13 3a8iA1 VAL 167 HG13 -0.28 0.00 -0.14 -0.04 0.97 0.51 3a8iA1 VAL 167 HG23 0.14 0.03 -0.07 -0.04 0.95 1.01 3a8iA1 GLU 168 H 0.00 0.39 -0.24 -0.55 8.60 8.21 3a8iA1 GLU 168 HA 0.06 -0.04 0.16 -0.75 4.29 3.71 3a8iA1 GLU 168 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 3a8iA1 GLU 168 HB3 0.01 0.08 0.18 -0.04 1.99 2.22 3a8iA1 GLU 168 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.21 3a8iA1 GLU 168 HG3 0.01 0.02 -0.38 -0.04 2.34 1.95 3a8iA1 GLY 169 H 0.04 0.09 0.20 -0.55 8.43 8.22 3a8iA1 GLY 169 HA2 0.01 -0.04 0.28 -0.51 4.01 3.75 3a8iA1 GLY 169 HA3 -0.01 0.08 0.51 -0.51 4.01 4.07 3a8iA1 MET 170 H 0.04 0.48 -0.18 -0.55 8.47 8.25 3a8iA1 MET 170 HA -0.12 -0.04 0.07 -0.75 4.52 3.68 3a8iA1 MET 170 HB2 0.02 0.05 0.00 -0.04 2.15 2.18 3a8iA1 MET 170 HB3 0.12 -0.08 0.07 -0.04 2.03 2.11 3a8iA1 MET 170 HG2 0.12 0.10 -0.11 -0.04 2.63 2.70 3a8iA1 MET 170 HG3 -0.17 -0.03 -0.03 -0.04 2.56 2.29 3a8iA1 MET 170 HE3 0.07 -0.00 -0.16 -0.04 2.10 1.97 3a8iA1 LYS 171 H -0.10 0.05 0.17 -0.55 8.42 7.98 3a8iA1 LYS 171 HA 0.09 0.07 0.60 -0.75 4.32 4.33 3a8iA1 LYS 171 HB2 0.16 -0.04 0.12 -0.04 1.87 2.06 3a8iA1 LYS 171 HB3 0.22 0.07 0.12 -0.04 1.79 2.16 3a8iA1 LYS 171 HG2 0.01 0.11 0.09 -0.04 1.46 1.63 3a8iA1 LYS 171 HG3 0.07 -0.05 0.07 -0.04 1.46 1.51 3a8iA1 LYS 171 HD2 0.07 -0.04 0.07 -0.04 1.69 1.74 3a8iA1 LYS 171 HD3 0.07 0.04 0.11 -0.04 1.68 1.86 3a8iA1 LYS 171 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 3a8iA1 LYS 171 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3a8iA1 PRO 172 HA 0.17 0.09 0.58 -0.51 4.44 4.77 3a8iA1 PRO 172 HB2 0.21 0.01 0.05 -0.04 2.28 2.52 3a8iA1 PRO 172 HB3 0.21 0.01 0.12 -0.04 2.02 2.32 3a8iA1 PRO 172 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 3a8iA1 PRO 172 HG3 0.09 0.02 0.10 -0.04 2.03 2.20 3a8iA1 PRO 172 HD2 0.14 0.09 0.20 -0.04 3.68 4.07 3a8iA1 PRO 172 HD3 0.10 0.12 0.24 -0.04 3.65 4.06 3a8iA1 PHE 173 H 0.07 0.65 0.33 -0.55 8.34 8.84 3a8iA1 PHE 173 HA 0.04 -0.06 0.29 -0.75 4.62 4.15 3a8iA1 PHE 173 HB2 -0.02 0.08 -0.26 -0.04 3.15 2.91 3a8iA1 PHE 173 HB3 -0.12 0.10 0.28 -0.04 3.06 3.28 3a8iA1 PHE 173 HD2 -0.04 -0.03 -0.21 -0.04 7.28 6.96 3a8iA1 PHE 173 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 3a8iA1 PHE 173 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 3a8iA1 PHE 174 H 0.24 0.10 0.08 -0.55 8.34 8.20 3a8iA1 PHE 174 HA 0.15 0.27 0.62 -0.75 4.62 4.91 3a8iA1 PHE 174 HB2 0.08 0.11 -0.05 -0.04 3.15 3.26 3a8iA1 PHE 174 HB3 0.07 0.02 -0.07 -0.04 3.06 3.04 3a8iA1 PHE 174 HD2 0.10 0.11 -0.28 -0.04 7.28 7.17 3a8iA1 PHE 174 HE2 0.08 -0.01 -0.12 -0.04 7.38 7.29 3a8iA1 PHE 174 HZ 0.06 -0.08 -0.00 -0.04 7.32 7.26 3a8iA1 GLY 175 H 0.33 0.75 0.34 -0.55 8.43 9.30 3a8iA1 GLY 175 HA2 -0.18 0.24 0.97 -0.51 4.01 4.54 3a8iA1 GLY 175 HA3 0.02 -0.09 0.25 -0.51 4.01 3.68 3a8iA1 VAL 176 H -0.50 0.52 0.24 -0.55 8.24 7.95 3a8iA1 VAL 176 HA 0.05 0.10 0.82 -0.75 4.13 4.35 3a8iA1 VAL 176 HB -0.01 0.10 -0.19 -0.04 2.12 1.98 3a8iA1 VAL 176 HG13 -0.17 0.03 -0.10 -0.04 0.97 0.69 3a8iA1 VAL 176 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.72 3a8iA1 GLN 177 H -0.08 0.15 0.11 -0.55 8.47 8.11 3a8iA1 GLN 177 HA 0.02 0.19 0.95 -0.75 4.36 4.77 3a8iA1 GLN 177 HB2 -0.14 -0.04 0.04 -0.04 2.15 1.96 3a8iA1 GLN 177 HB3 -0.11 -0.03 0.13 -0.04 2.02 1.96 3a8iA1 GLN 177 HG2 -0.07 -0.08 -0.08 -0.04 2.40 2.13 3a8iA1 GLN 177 HG3 -0.05 0.12 -0.26 -0.04 2.39 2.16 3a8iA1 GLN 177 HE21 -0.01 -0.07 -0.38 -0.04 6.97 6.47 3a8iA1 GLN 177 HE22 -0.03 0.57 -0.09 -0.04 7.69 8.10 3a8iA1 ALA 178 H -0.11 0.92 0.17 -0.55 8.40 8.84 3a8iA1 ALA 178 HA -0.09 0.09 0.85 -0.75 4.34 4.44 3a8iA1 ALA 178 HB3 -0.18 -0.01 -0.04 -0.04 1.41 1.14 3a8iA1 GLY 179 H -0.06 0.17 0.04 -0.55 8.43 8.03 3a8iA1 GLY 179 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 3a8iA1 GLY 179 HA3 -0.04 0.01 0.55 -0.51 4.01 4.02 3a8iA1 ASP 180 H -0.03 0.12 0.17 -0.55 8.40 8.12 3a8iA1 ASP 180 HA -0.03 0.18 0.56 -0.75 4.63 4.59 3a8iA1 ASP 180 HB2 -0.01 -0.02 0.22 -0.04 2.71 2.85 3a8iA1 ASP 180 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 3a8iA1 LEU 181 H -0.08 0.37 -0.34 -0.55 8.37 7.77 3a8iA1 LEU 181 HA -0.10 0.28 0.97 -0.75 4.35 4.75 3a8iA1 LEU 181 HB2 -0.23 0.04 0.06 -0.04 1.64 1.47 3a8iA1 LEU 181 HB3 -0.23 0.02 -0.11 -0.04 1.64 1.29 3a8iA1 LEU 181 HG -0.07 -0.10 -0.06 -0.04 1.64 1.37 3a8iA1 LEU 181 HD13 0.03 0.00 -0.09 -0.04 0.93 0.84 3a8iA1 LEU 181 HD23 -0.25 0.02 -0.15 -0.04 0.89 0.46 3a8iA1 PHE 182 H 0.04 0.73 0.29 -0.55 8.34 8.86 3a8iA1 PHE 182 HA -0.16 0.26 1.01 -0.75 4.62 4.98 3a8iA1 PHE 182 HB2 -0.13 -0.01 -0.05 -0.04 3.15 2.92 3a8iA1 PHE 182 HB3 -0.11 -0.08 0.18 -0.04 3.06 3.01 3a8iA1 PHE 182 HD2 -0.17 -0.05 -0.26 -0.04 7.28 6.76 3a8iA1 PHE 182 HE2 -0.23 0.01 -0.30 -0.04 7.38 6.81 3a8iA1 PHE 182 HZ -1.01 0.02 -0.22 -0.04 7.32 6.07 3a8iA1 ILE 183 H -0.52 0.69 0.29 -0.55 8.25 8.16 3a8iA1 ILE 183 HA -0.33 0.22 0.98 -0.75 4.18 4.30 3a8iA1 ILE 183 HB -0.44 0.03 0.05 -0.04 1.89 1.49 3a8iA1 ILE 183 HG12 -0.41 -0.00 -0.22 -0.04 1.49 0.81 3a8iA1 ILE 183 HG13 -0.38 -0.09 -0.47 -0.04 1.21 0.23 3a8iA1 ILE 183 HG23 -0.72 0.00 -0.13 -0.04 0.93 0.04 3a8iA1 ILE 183 HD13 -1.05 0.00 -0.10 -0.04 0.88 -0.31 3a8iA1 ALA 184 H -0.15 0.50 0.41 -0.55 8.40 8.61 3a8iA1 ALA 184 HA -0.11 0.36 1.28 -0.75 4.34 5.11 3a8iA1 ALA 184 HB3 -0.10 -0.04 -0.08 -0.04 1.41 1.15 3a8iA1 THR 185 H 0.12 0.64 0.28 -0.55 8.28 8.78 3a8iA1 THR 185 HA 0.16 0.29 0.72 -0.75 4.39 4.80 3a8iA1 THR 185 HB 0.10 -0.11 0.24 -0.04 4.32 4.50 3a8iA1 THR 185 HG23 0.19 0.07 -0.08 -0.04 1.22 1.36 3a8iA1 THR 186 H 0.03 0.36 -0.08 -0.55 8.28 8.03 3a8iA1 THR 186 HA -0.44 0.17 0.79 -0.75 4.39 4.16 3a8iA1 THR 186 HB -0.24 -0.02 -0.05 -0.04 4.32 3.97 3a8iA1 THR 186 HG23 -0.73 0.01 -0.22 -0.04 1.22 0.23 3a8iA1 GLY 187 H -0.09 0.35 0.14 -0.55 8.43 8.28 3a8iA1 GLY 187 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 3a8iA1 GLY 187 HA3 0.03 0.10 0.05 -0.51 4.01 3.68 3a8iA1 TYR 188 H 0.07 0.17 -0.03 -0.55 8.29 7.96 3a8iA1 TYR 188 HA -0.03 0.22 0.74 -0.75 4.56 4.73 3a8iA1 TYR 188 HB2 -0.05 -0.02 -0.25 -0.04 3.06 2.71 3a8iA1 TYR 188 HB3 -0.13 -0.01 -0.02 -0.04 2.98 2.77 3a8iA1 TYR 188 HD2 -0.06 0.01 -0.01 -0.04 7.15 7.04 3a8iA1 TYR 188 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 3a8iA1 THR 189 H 0.01 -0.00 -0.07 -0.55 8.28 7.67 3a8iA1 THR 189 HA -0.12 0.32 0.90 -0.75 4.39 4.74 3a8iA1 THR 189 HB -0.04 0.07 -0.11 -0.04 4.32 4.19 3a8iA1 THR 189 HG23 -0.06 -0.03 -0.26 -0.04 1.22 0.83 3a8iA1 GLY 190 H -0.01 -0.05 -0.03 -0.55 8.43 7.80 3a8iA1 GLY 190 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 3a8iA1 GLY 190 HA3 -0.03 0.25 0.56 -0.51 4.01 4.28 3a8iA1 GLU 191 H -0.01 -0.07 -0.24 -0.55 8.60 7.74 3a8iA1 GLU 191 HA -0.02 0.19 0.74 -0.75 4.29 4.44 3a8iA1 GLU 191 HB2 -0.01 -0.09 -0.12 -0.04 2.09 1.84 3a8iA1 GLU 191 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 3a8iA1 GLU 191 HG2 -0.04 -0.03 -0.40 -0.04 2.34 1.83 3a8iA1 GLU 191 HG3 -0.04 0.18 -0.27 -0.04 2.34 2.17 3a8iA1 ALA 192 H -0.03 0.12 0.04 -0.55 8.40 7.99 3a8iA1 ALA 192 HA -0.02 0.12 0.53 -0.75 4.34 4.21 3a8iA1 ALA 192 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 3a8iA1 GLY 193 H -0.12 0.33 0.19 -0.55 8.43 8.28 3a8iA1 GLY 193 HA2 -0.22 -0.14 0.17 -0.51 4.01 3.30 3a8iA1 GLY 193 HA3 -0.05 0.27 0.95 -0.51 4.01 4.66 3a8iA1 TYR 194 H 0.08 0.47 0.36 -0.55 8.29 8.65 3a8iA1 TYR 194 HA 0.04 0.31 1.08 -0.75 4.56 5.23 3a8iA1 TYR 194 HB2 0.12 -0.09 0.00 -0.04 3.06 3.05 3a8iA1 TYR 194 HB3 0.07 0.03 0.01 -0.04 2.98 3.05 3a8iA1 TYR 194 HD2 0.09 0.03 -0.15 -0.04 7.15 7.08 3a8iA1 TYR 194 HE2 0.08 0.10 -0.07 -0.04 6.85 6.92 3a8iA1 GLU 195 H 0.15 0.53 0.42 -0.55 8.60 9.16 3a8iA1 GLU 195 HA 0.17 0.16 0.83 -0.75 4.29 4.70 3a8iA1 GLU 195 HB2 0.12 -0.02 0.09 -0.04 2.09 2.23 3a8iA1 GLU 195 HB3 0.14 -0.03 -0.14 -0.04 1.99 1.91 3a8iA1 GLU 195 HG2 0.14 -0.08 0.00 -0.04 2.34 2.36 3a8iA1 GLU 195 HG3 0.10 0.25 -0.16 -0.04 2.34 2.49 3a8iA1 ILE 196 H 0.14 0.69 0.26 -0.55 8.25 8.79 3a8iA1 ILE 196 HA -0.04 0.45 1.05 -0.75 4.18 4.89 3a8iA1 ILE 196 HB 0.05 -0.06 0.14 -0.04 1.89 1.97 3a8iA1 ILE 196 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.35 3a8iA1 ILE 196 HG13 0.16 -0.13 -0.42 -0.04 1.21 0.79 3a8iA1 ILE 196 HG23 -0.32 -0.01 -0.19 -0.04 0.93 0.38 3a8iA1 ILE 196 HD13 0.39 0.00 -0.12 -0.04 0.88 1.11 3a8iA1 ALA 197 H 0.11 0.56 0.34 -0.55 8.40 8.87 3a8iA1 ALA 197 HA 0.06 0.30 1.22 -0.75 4.34 5.17 3a8iA1 ALA 197 HB3 0.11 -0.02 0.01 -0.04 1.41 1.46 3a8iA1 LEU 198 H 0.02 0.58 0.34 -0.55 8.37 8.76 3a8iA1 LEU 198 HA -0.03 0.29 0.74 -0.75 4.35 4.60 3a8iA1 LEU 198 HB2 -0.07 0.10 0.14 -0.04 1.64 1.76 3a8iA1 LEU 198 HB3 -0.17 -0.00 -0.30 -0.04 1.64 1.12 3a8iA1 LEU 198 HG -0.00 0.08 -0.36 -0.04 1.64 1.31 3a8iA1 LEU 198 HD13 -0.20 0.00 -0.20 -0.04 0.93 0.50 3a8iA1 LEU 198 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.61 3a8iA1 PRO 199 HA 0.02 0.26 0.55 -0.51 4.44 4.76 3a8iA1 PRO 199 HB2 0.02 -0.10 0.05 -0.04 2.28 2.21 3a8iA1 PRO 199 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 3a8iA1 PRO 199 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 3a8iA1 PRO 199 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 3a8iA1 PRO 199 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 3a8iA1 PRO 199 HD3 -0.01 0.41 0.32 -0.04 3.65 4.33 3a8iA1 ASN 200 H 0.04 0.65 0.38 -0.55 8.53 9.05 3a8iA1 ASN 200 HA 0.06 -0.01 0.37 -0.75 4.76 4.42 3a8iA1 ASN 200 HB2 0.04 -0.01 0.19 -0.04 2.88 3.06 3a8iA1 ASN 200 HB3 0.04 -0.04 0.09 -0.04 2.79 2.84 3a8iA1 ASN 200 HD21 0.08 0.54 0.16 -0.04 7.03 7.76 3a8iA1 ASN 200 HD22 0.04 -0.10 0.09 -0.04 7.74 7.73 3a8iA1 GLU 201 H 0.03 0.13 -0.18 -0.55 8.60 8.03 3a8iA1 GLU 201 HA 0.03 0.09 0.34 -0.75 4.29 4.00 3a8iA1 GLU 201 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 3a8iA1 GLU 201 HB3 0.02 0.01 0.10 -0.04 1.99 2.09 3a8iA1 GLU 201 HG2 0.03 0.04 -0.20 -0.04 2.34 2.17 3a8iA1 GLU 201 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 3a8iA1 LYS 202 H 0.05 0.68 -0.42 -0.55 8.42 8.17 3a8iA1 LYS 202 HA 0.08 0.18 0.91 -0.75 4.32 4.73 3a8iA1 LYS 202 HB2 0.05 0.12 0.00 -0.04 1.87 2.00 3a8iA1 LYS 202 HB3 0.09 -0.02 0.09 -0.04 1.79 1.91 3a8iA1 LYS 202 HG2 0.05 0.06 -0.23 -0.04 1.46 1.30 3a8iA1 LYS 202 HG3 0.03 -0.06 -0.11 -0.04 1.46 1.29 3a8iA1 LYS 202 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 3a8iA1 LYS 202 HD3 0.06 0.01 -0.00 -0.04 1.68 1.71 3a8iA1 LYS 202 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 3a8iA1 LYS 202 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 3a8iA1 ALA 203 H 0.08 0.46 -0.10 -0.55 8.40 8.29 3a8iA1 ALA 203 HA 0.17 0.10 0.09 -0.75 4.34 3.94 3a8iA1 ALA 203 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 3a8iA1 ALA 204 H 0.07 0.23 -0.06 -0.55 8.40 8.09 3a8iA1 ALA 204 HA 0.06 -0.01 0.41 -0.75 4.34 4.05 3a8iA1 ALA 204 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3a8iA1 ASP 205 H 0.11 0.16 -0.32 -0.55 8.40 7.81 3a8iA1 ASP 205 HA 0.09 0.06 0.48 -0.75 4.63 4.51 3a8iA1 ASP 205 HB2 0.10 0.02 0.05 -0.04 2.71 2.85 3a8iA1 ASP 205 HB3 0.10 0.07 -0.09 -0.04 2.70 2.75 3a8iA1 PHE 206 H 0.30 0.42 -0.14 -0.55 8.34 8.36 3a8iA1 PHE 206 HA 0.07 0.08 0.50 -0.75 4.62 4.52 3a8iA1 PHE 206 HB2 0.10 0.10 0.08 -0.04 3.15 3.39 3a8iA1 PHE 206 HB3 0.15 0.01 0.03 -0.04 3.06 3.21 3a8iA1 PHE 206 HD2 0.10 -0.02 -0.14 -0.04 7.28 7.18 3a8iA1 PHE 206 HE2 0.12 0.02 -0.10 -0.04 7.38 7.38 3a8iA1 PHE 206 HZ 0.25 0.05 -0.11 -0.04 7.32 7.46 3a8iA1 TRP 207 H 0.42 0.61 -0.11 -0.55 7.97 8.34 3a8iA1 TRP 207 HA 0.10 0.01 0.20 -0.75 4.62 4.18 3a8iA1 TRP 207 HB2 0.08 -0.04 0.03 -0.04 3.23 3.26 3a8iA1 TRP 207 HB3 0.02 0.11 0.14 -0.04 3.23 3.46 3a8iA1 TRP 207 HD1 -0.02 0.04 -0.23 -0.04 7.22 6.98 3a8iA1 TRP 207 HE1 -0.01 0.09 -0.14 -0.04 10.20 10.10 3a8iA1 TRP 207 HE3 0.14 0.00 -0.13 -0.04 7.59 7.56 3a8iA1 TRP 207 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 3a8iA1 TRP 207 HZ3 0.20 -0.05 -0.43 -0.04 7.13 6.81 3a8iA1 TRP 207 HH2 0.15 0.05 -0.10 -0.04 7.19 7.25 3a8iA1 ARG 208 H 0.25 0.50 -0.10 -0.55 8.46 8.56 3a8iA1 ARG 208 HA 0.10 0.00 0.40 -0.75 4.34 4.08 3a8iA1 ARG 208 HB2 0.12 -0.03 0.11 -0.04 1.90 2.06 3a8iA1 ARG 208 HB3 0.07 0.08 0.17 -0.04 1.80 2.07 3a8iA1 ARG 208 HG2 0.01 0.01 -0.25 -0.04 1.67 1.40 3a8iA1 ARG 208 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.65 3a8iA1 ARG 208 HD2 0.01 0.00 -0.06 -0.04 3.22 3.14 3a8iA1 ARG 208 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.14 3a8iA1 ALA 209 H -0.05 0.58 -0.12 -0.55 8.40 8.27 3a8iA1 ALA 209 HA -0.11 -0.01 0.42 -0.75 4.34 3.88 3a8iA1 ALA 209 HB3 -0.22 0.02 0.08 -0.04 1.41 1.25 3a8iA1 LEU 210 H -0.25 0.56 -0.27 -0.55 8.37 7.86 3a8iA1 LEU 210 HA -0.25 0.06 0.43 -0.75 4.35 3.83 3a8iA1 LEU 210 HB2 -0.32 0.10 0.10 -0.04 1.64 1.47 3a8iA1 LEU 210 HB3 -0.30 -0.07 -0.13 -0.04 1.64 1.10 3a8iA1 LEU 210 HG -0.50 0.07 -0.07 -0.04 1.64 1.10 3a8iA1 LEU 210 HD13 0.25 -0.04 -0.19 -0.04 0.93 0.90 3a8iA1 LEU 210 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.65 3a8iA1 VAL 211 H -0.32 0.56 -0.03 -0.55 8.24 7.91 3a8iA1 VAL 211 HA -0.28 0.24 0.46 -0.75 4.13 3.79 3a8iA1 VAL 211 HB -0.12 0.11 0.21 -0.04 2.12 2.28 3a8iA1 VAL 211 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 3a8iA1 VAL 211 HG23 -0.35 0.01 0.01 -0.04 0.95 0.58 3a8iA1 GLU 212 H -0.12 0.52 -0.12 -0.55 8.60 8.33 3a8iA1 GLU 212 HA -0.07 -0.01 0.28 -0.75 4.29 3.73 3a8iA1 GLU 212 HB2 -0.08 0.09 0.12 -0.04 2.09 2.17 3a8iA1 GLU 212 HB3 -0.06 -0.05 0.06 -0.04 1.99 1.90 3a8iA1 GLU 212 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 3a8iA1 GLU 212 HG3 -0.05 0.09 0.06 -0.04 2.34 2.39 3a8iA1 ALA 213 H -0.15 0.28 -0.56 -0.55 8.40 7.43 3a8iA1 ALA 213 HA -0.10 0.08 0.65 -0.75 4.34 4.22 3a8iA1 ALA 213 HB3 -0.14 -0.01 0.07 -0.04 1.41 1.29 3a8iA1 GLY 214 H -0.12 0.60 -0.32 -0.55 8.43 8.05 3a8iA1 GLY 214 HA2 -0.09 -0.01 0.24 -0.51 4.01 3.63 3a8iA1 GLY 214 HA3 -0.08 0.06 0.65 -0.51 4.01 4.13 3a8iA1 VAL 215 H -0.17 0.48 -0.06 -0.55 8.24 7.94 3a8iA1 VAL 215 HA -0.14 0.15 0.71 -0.75 4.13 4.10 3a8iA1 VAL 215 HB -0.26 -0.00 -0.22 -0.04 2.12 1.59 3a8iA1 VAL 215 HG13 -0.20 -0.04 -0.51 -0.04 0.97 0.17 3a8iA1 VAL 215 HG23 -0.13 0.01 -0.23 -0.04 0.95 0.55 3a8iA1 LYS 216 H -0.15 0.52 0.18 -0.55 8.42 8.42 3a8iA1 LYS 216 HA -0.19 0.15 0.59 -0.75 4.32 4.12 3a8iA1 LYS 216 HB2 -0.09 0.06 0.15 -0.04 1.87 1.94 3a8iA1 LYS 216 HB3 -0.13 -0.08 0.18 -0.04 1.79 1.72 3a8iA1 LYS 216 HG2 -0.14 0.18 -0.18 -0.04 1.46 1.28 3a8iA1 LYS 216 HG3 -0.09 0.02 0.04 -0.04 1.46 1.39 3a8iA1 LYS 216 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 3a8iA1 LYS 216 HD3 -0.02 -0.11 -0.08 -0.04 1.68 1.44 3a8iA1 LYS 216 HE2 -0.01 0.09 -0.02 -0.04 2.99 3.00 3a8iA1 LYS 216 HE3 0.01 0.00 -0.06 -0.04 2.99 2.89 3a8iA1 PRO 217 HA -0.42 0.08 0.52 -0.51 4.44 4.11 3a8iA1 PRO 217 HB2 -1.28 -0.02 0.08 -0.04 2.28 1.02 3a8iA1 PRO 217 HB3 -0.59 -0.04 0.03 -0.04 2.02 1.38 3a8iA1 PRO 217 HG2 -0.17 0.07 0.10 -0.04 2.03 1.98 3a8iA1 PRO 217 HG3 -0.37 0.03 0.04 -0.04 2.03 1.69 3a8iA1 PRO 217 HD2 -0.23 0.07 0.24 -0.04 3.68 3.72 3a8iA1 PRO 217 HD3 -0.27 0.38 0.34 -0.04 3.65 4.06 3a8iA1 CYS 218 H -0.28 0.79 0.44 -0.55 8.50 8.91 3a8iA1 CYS 218 HA 0.02 -0.00 0.82 -0.75 4.58 4.67 3a8iA1 CYS 218 HB2 -1.55 0.05 -0.04 -0.04 2.97 1.38 3a8iA1 CYS 218 HB3 -0.22 -0.12 -0.02 -0.04 2.97 2.57 3a8iA1 GLY 219 H 0.25 -0.02 0.07 -0.55 8.43 8.18 3a8iA1 GLY 219 HA2 0.23 0.26 0.74 -0.51 4.01 4.72 3a8iA1 GLY 219 HA3 0.11 -0.03 -0.19 -0.51 4.01 3.39 3a8iA1 LEU 220 H -0.00 0.58 0.31 -0.55 8.37 8.72 3a8iA1 LEU 220 HA 0.04 0.06 0.32 -0.75 4.35 4.02 3a8iA1 LEU 220 HB2 -0.14 -0.01 0.18 -0.04 1.64 1.62 3a8iA1 LEU 220 HB3 -0.30 0.00 0.06 -0.04 1.64 1.37 3a8iA1 LEU 220 HG -0.16 0.24 0.10 -0.04 1.64 1.78 3a8iA1 LEU 220 HD13 -0.68 -0.01 -0.07 -0.04 0.93 0.13 3a8iA1 LEU 220 HD23 -0.25 -0.01 -0.01 -0.04 0.89 0.59 3a8iA1 GLY 221 H 0.08 0.52 0.00 -0.55 8.43 8.49 3a8iA1 GLY 221 HA2 0.07 0.09 0.45 -0.51 4.01 4.10 3a8iA1 GLY 221 HA3 0.11 0.03 0.38 -0.51 4.01 4.01 3a8iA1 ALA 222 H 0.21 0.13 -0.11 -0.55 8.40 8.09 3a8iA1 ALA 222 HA 0.23 0.05 0.37 -0.75 4.34 4.24 3a8iA1 ALA 222 HB3 0.29 0.03 -0.00 -0.04 1.41 1.69 3a8iA1 ARG 223 H 0.30 0.39 -0.25 -0.55 8.46 8.35 3a8iA1 ARG 223 HA -0.16 0.03 0.33 -0.75 4.34 3.79 3a8iA1 ARG 223 HB2 0.03 0.02 -0.03 -0.04 1.90 1.89 3a8iA1 ARG 223 HB3 0.07 0.09 0.14 -0.04 1.80 2.05 3a8iA1 ARG 223 HG2 0.16 0.01 -0.19 -0.04 1.67 1.61 3a8iA1 ARG 223 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 3a8iA1 ARG 223 HD2 -0.19 -0.01 -0.10 -0.04 3.22 2.87 3a8iA1 ARG 223 HD3 0.07 -0.02 -0.07 -0.04 3.22 3.16 3a8iA1 ASP 224 H 0.07 0.57 -0.12 -0.55 8.40 8.38 3a8iA1 ASP 224 HA 0.03 0.03 0.52 -0.75 4.63 4.46 3a8iA1 ASP 224 HB2 0.06 0.02 0.15 -0.04 2.71 2.89 3a8iA1 ASP 224 HB3 0.06 0.09 0.14 -0.04 2.70 2.95 3a8iA1 THR 225 H 0.11 0.33 -0.01 -0.55 8.28 8.17 3a8iA1 THR 225 HA 0.04 0.06 0.50 -0.75 4.39 4.24 3a8iA1 THR 225 HB 0.05 -0.01 0.15 -0.04 4.32 4.46 3a8iA1 THR 225 HG23 0.06 0.01 0.10 -0.04 1.22 1.35 3a8iA1 LEU 226 H 0.12 0.60 -0.03 -0.55 8.37 8.51 3a8iA1 LEU 226 HA -0.01 0.01 0.51 -0.75 4.35 4.11 3a8iA1 LEU 226 HB2 -0.08 0.08 0.13 -0.04 1.64 1.72 3a8iA1 LEU 226 HB3 -0.10 0.01 0.02 -0.04 1.64 1.53 3a8iA1 LEU 226 HG -0.04 -0.01 0.12 -0.04 1.64 1.66 3a8iA1 LEU 226 HD13 0.17 -0.03 -0.17 -0.04 0.93 0.86 3a8iA1 LEU 226 HD23 -0.59 0.02 -0.00 -0.04 0.89 0.27 3a8iA1 ARG 227 H -0.15 0.57 -0.01 -0.55 8.46 8.32 3a8iA1 ARG 227 HA -0.30 0.04 0.42 -0.75 4.34 3.74 3a8iA1 ARG 227 HB2 -1.11 -0.10 0.02 -0.04 1.90 0.66 3a8iA1 ARG 227 HB3 -0.91 0.15 0.19 -0.04 1.80 1.18 3a8iA1 ARG 227 HG2 -0.23 -0.13 -0.07 -0.04 1.67 1.19 3a8iA1 ARG 227 HG3 -0.15 0.09 0.19 -0.04 1.67 1.76 3a8iA1 ARG 227 HD2 -0.17 0.07 -0.56 -0.04 3.22 2.52 3a8iA1 ARG 227 HD3 -0.17 -0.02 -0.32 -0.04 3.22 2.67 3a8iA1 LEU 228 H -0.06 0.47 -0.27 -0.55 8.37 7.97 3a8iA1 LEU 228 HA 0.01 0.09 0.32 -0.75 4.35 4.01 3a8iA1 LEU 228 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 3a8iA1 LEU 228 HB3 -0.04 0.02 0.04 -0.04 1.64 1.62 3a8iA1 LEU 228 HG -0.14 -0.01 -0.29 -0.04 1.64 1.16 3a8iA1 LEU 228 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 3a8iA1 LEU 228 HD23 -0.02 -0.01 -0.35 -0.04 0.89 0.46 3a8iA1 GLU 229 H 0.02 0.49 -0.16 -0.55 8.60 8.40 3a8iA1 GLU 229 HA 0.12 -0.04 0.37 -0.75 4.29 3.99 3a8iA1 GLU 229 HB2 0.08 0.21 0.16 -0.04 2.09 2.50 3a8iA1 GLU 229 HB3 0.10 -0.06 -0.08 -0.04 1.99 1.91 3a8iA1 GLU 229 HG2 -0.03 -0.09 0.01 -0.04 2.34 2.20 3a8iA1 GLU 229 HG3 0.03 0.20 0.12 -0.04 2.34 2.64 3a8iA1 ALA 230 H 0.01 0.44 -0.37 -0.55 8.40 7.93 3a8iA1 ALA 230 HA 0.02 0.19 0.58 -0.75 4.34 4.37 3a8iA1 ALA 230 HB3 -0.05 0.02 -0.14 -0.04 1.41 1.20 3a8iA1 GLY 231 H 0.10 0.40 -0.42 -0.55 8.43 7.96 3a8iA1 GLY 231 HA2 0.11 -0.00 0.21 -0.51 4.01 3.81 3a8iA1 GLY 231 HA3 -0.00 0.13 0.54 -0.51 4.01 4.17 3a8iA1 MET 232 H -0.04 0.49 -0.06 -0.55 8.47 8.32 3a8iA1 MET 232 HA 0.06 0.13 0.76 -0.75 4.52 4.72 3a8iA1 MET 232 HB2 -0.28 0.03 0.02 -0.04 2.15 1.87 3a8iA1 MET 232 HB3 0.01 -0.04 0.01 -0.04 2.03 1.96 3a8iA1 MET 232 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.47 3a8iA1 MET 232 HG3 -0.04 0.16 -0.39 -0.04 2.56 2.25 3a8iA1 MET 232 HE3 0.01 -0.05 -0.14 -0.04 2.10 1.88 3a8iA1 ASN 233 H 0.17 0.12 0.10 -0.55 8.53 8.37 3a8iA1 ASN 233 HA 0.12 0.11 0.42 -0.75 4.76 4.66 3a8iA1 ASN 233 HB2 0.23 -0.04 -0.02 -0.04 2.88 3.02 3a8iA1 ASN 233 HB3 0.15 -0.14 -0.20 -0.04 2.79 2.56 3a8iA1 ASN 233 HD21 0.13 0.58 -0.00 -0.04 7.03 7.69 3a8iA1 ASN 233 HD22 0.15 -0.18 -0.11 -0.04 7.74 7.56 3a8iA1 LEU 234 H 0.12 0.14 0.12 -0.55 8.37 8.20 3a8iA1 LEU 234 HA 0.27 0.16 0.87 -0.75 4.35 4.89 3a8iA1 LEU 234 HB2 0.19 0.11 -0.05 -0.04 1.64 1.85 3a8iA1 LEU 234 HB3 0.12 -0.06 0.13 -0.04 1.64 1.79 3a8iA1 LEU 234 HG 0.15 0.10 -0.23 -0.04 1.64 1.63 3a8iA1 LEU 234 HD13 0.26 -0.03 0.04 -0.04 0.93 1.16 3a8iA1 LEU 234 HD23 0.18 0.00 -0.02 -0.04 0.89 1.00 3a8iA1 TYR 235 H 0.24 0.16 0.07 -0.55 8.29 8.20 3a8iA1 TYR 235 HA 0.03 0.05 0.37 -0.75 4.56 4.25 3a8iA1 TYR 235 HB2 -0.00 -0.03 0.08 -0.04 3.06 3.07 3a8iA1 TYR 235 HB3 -0.02 -0.05 0.09 -0.04 2.98 2.96 3a8iA1 TYR 235 HD2 -0.05 -0.06 -0.27 -0.04 7.15 6.73 3a8iA1 TYR 235 HE2 -0.08 -0.01 -0.34 -0.04 6.85 6.37 3a8iA1 GLY 236 H -1.05 0.55 0.26 -0.55 8.43 7.64 3a8iA1 GLY 236 HA2 -0.34 -0.03 0.41 -0.51 4.01 3.54 3a8iA1 GLY 236 HA3 -0.09 0.12 0.86 -0.51 4.01 4.39 3a8iA1 GLN 237 H -0.09 0.33 -0.07 -0.55 8.47 8.09 3a8iA1 GLN 237 HA -0.02 0.24 0.91 -0.75 4.36 4.73 3a8iA1 GLN 237 HB2 0.04 -0.06 0.08 -0.04 2.15 2.18 3a8iA1 GLN 237 HB3 0.03 0.17 -0.05 -0.04 2.02 2.13 3a8iA1 GLN 237 HG2 0.03 0.08 -0.01 -0.04 2.40 2.46 3a8iA1 GLN 237 HG3 0.04 -0.10 -0.36 -0.04 2.39 1.93 3a8iA1 GLN 237 HE21 0.07 -0.07 0.05 -0.04 6.97 6.98 3a8iA1 GLN 237 HE22 0.06 0.04 0.00 -0.04 7.69 7.75 3a8iA1 GLU 238 H 0.01 0.25 0.19 -0.55 8.60 8.50 3a8iA1 GLU 238 HA 0.01 0.11 0.45 -0.75 4.29 4.10 3a8iA1 GLU 238 HB2 0.06 -0.16 0.08 -0.04 2.09 2.03 3a8iA1 GLU 238 HB3 0.05 0.11 -0.02 -0.04 1.99 2.10 3a8iA1 GLU 238 HG2 0.08 0.11 -0.06 -0.04 2.34 2.43 3a8iA1 GLU 238 HG3 0.06 0.04 -0.05 -0.04 2.34 2.35 3a8iA1 MET 239 H -0.15 0.08 -0.14 -0.55 8.47 7.71 3a8iA1 MET 239 HA -0.08 0.17 0.45 -0.75 4.52 4.30 3a8iA1 MET 239 HB2 -0.04 0.06 -0.06 -0.04 2.15 2.07 3a8iA1 MET 239 HB3 -0.02 0.15 -0.41 -0.04 2.03 1.71 3a8iA1 MET 239 HG2 -0.06 -0.04 -0.38 -0.04 2.63 2.11 3a8iA1 MET 239 HG3 0.05 0.03 -0.24 -0.04 2.56 2.36 3a8iA1 MET 239 HE3 0.19 0.02 -0.21 -0.04 2.10 2.06 3a8iA1 ASP 240 H -0.11 0.29 0.19 -0.55 8.40 8.22 3a8iA1 ASP 240 HA -0.49 0.13 0.20 -0.75 4.63 3.72 3a8iA1 ASP 240 HB2 -0.16 -0.03 0.24 -0.04 2.71 2.71 3a8iA1 ASP 240 HB3 -0.36 0.17 0.11 -0.04 2.70 2.58 3a8iA1 GLU 241 H 0.01 0.16 0.15 -0.55 8.60 8.36 3a8iA1 GLU 241 HA -0.03 0.11 0.02 -0.75 4.29 3.64 3a8iA1 GLU 241 HB2 -0.02 0.01 0.06 -0.04 2.09 2.09 3a8iA1 GLU 241 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 3a8iA1 GLU 241 HG2 -0.02 0.28 -0.08 -0.04 2.34 2.47 3a8iA1 GLU 241 HG3 0.03 -0.01 0.10 -0.04 2.34 2.41 3a8iA1 THR 242 H -0.04 0.02 -0.54 -0.55 8.28 7.17 3a8iA1 THR 242 HA -0.02 0.17 0.67 -0.75 4.39 4.45 3a8iA1 THR 242 HB -0.01 0.05 0.07 -0.04 4.32 4.38 3a8iA1 THR 242 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 3a8iA1 ILE 243 H -0.04 0.44 -0.10 -0.55 8.25 8.00 3a8iA1 ILE 243 HA -0.01 0.22 0.85 -0.75 4.18 4.48 3a8iA1 ILE 243 HB -0.05 -0.28 0.12 -0.04 1.89 1.65 3a8iA1 ILE 243 HG12 -0.05 -0.20 -0.20 -0.04 1.49 1.00 3a8iA1 ILE 243 HG13 -0.04 0.15 -0.16 -0.04 1.21 1.11 3a8iA1 ILE 243 HG23 -0.01 0.12 -0.13 -0.04 0.93 0.88 3a8iA1 ILE 243 HD13 -0.01 0.07 -0.24 -0.04 0.88 0.66 3a8iA1 SER 244 H 0.00 0.16 0.12 -0.55 8.46 8.19 3a8iA1 SER 244 HA -0.01 0.42 0.59 -0.75 4.49 4.73 3a8iA1 SER 244 HB2 0.02 0.14 0.02 -0.04 3.95 4.09 3a8iA1 SER 244 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 3a8iA1 PRO 245 HA -0.03 0.10 0.28 -0.51 4.44 4.28 3a8iA1 PRO 245 HB2 -0.12 0.01 -0.30 -0.04 2.28 1.83 3a8iA1 PRO 245 HB3 -0.14 0.01 -0.04 -0.04 2.02 1.81 3a8iA1 PRO 245 HG2 -0.08 0.05 -0.04 -0.04 2.03 1.92 3a8iA1 PRO 245 HG3 -0.13 0.04 -0.07 -0.04 2.03 1.83 3a8iA1 PRO 245 HD2 -0.02 0.24 0.24 -0.04 3.68 4.10 3a8iA1 PRO 245 HD3 -0.05 0.15 0.07 -0.04 3.65 3.77 3a8iA1 LEU 246 H 0.03 0.17 -0.41 -0.55 8.37 7.61 3a8iA1 LEU 246 HA 0.05 -0.07 0.30 -0.75 4.35 3.88 3a8iA1 LEU 246 HB2 0.08 0.05 -0.08 -0.04 1.64 1.65 3a8iA1 LEU 246 HB3 0.10 0.07 0.06 -0.04 1.64 1.83 3a8iA1 LEU 246 HG 0.10 -0.06 -0.03 -0.04 1.64 1.61 3a8iA1 LEU 246 HD13 0.21 0.03 -0.06 -0.04 0.93 1.07 3a8iA1 LEU 246 HD23 0.21 -0.00 -0.00 -0.04 0.89 1.05 3a8iA1 ALA 247 H 0.03 0.14 -0.38 -0.55 8.40 7.65 3a8iA1 ALA 247 HA 0.04 0.32 0.70 -0.75 4.34 4.64 3a8iA1 ALA 247 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 3a8iA1 ALA 248 H 0.03 0.34 -0.46 -0.55 8.40 7.76 3a8iA1 ALA 248 HA 0.04 0.24 0.78 -0.75 4.34 4.64 3a8iA1 ALA 248 HB3 0.02 -0.02 -0.12 -0.04 1.41 1.25 3a8iA1 ASN 249 H 0.07 0.14 -0.12 -0.55 8.53 8.07 3a8iA1 ASN 249 HA 0.14 0.00 0.37 -0.75 4.76 4.52 3a8iA1 ASN 249 HB2 0.09 0.06 0.05 -0.04 2.88 3.03 3a8iA1 ASN 249 HB3 0.14 0.15 0.02 -0.04 2.79 3.05 3a8iA1 ASN 249 HD21 0.05 -0.00 0.09 -0.04 7.03 7.13 3a8iA1 ASN 249 HD22 0.13 0.10 0.12 -0.04 7.74 8.05 3a8iA1 MET 250 H 0.04 0.37 -0.12 -0.55 8.47 8.21 3a8iA1 MET 250 HA -0.23 0.23 0.79 -0.75 4.52 4.56 3a8iA1 MET 250 HB2 -0.12 -0.01 -0.05 -0.04 2.15 1.93 3a8iA1 MET 250 HB3 -0.32 -0.08 0.05 -0.04 2.03 1.65 3a8iA1 MET 250 HG2 0.04 0.04 -0.10 -0.04 2.63 2.57 3a8iA1 MET 250 HG3 0.05 0.27 -0.37 -0.04 2.56 2.47 3a8iA1 MET 250 HE3 -0.32 -0.02 -0.08 -0.04 2.10 1.64 3a8iA1 GLY 251 H 0.05 0.11 -0.00 -0.55 8.43 8.04 3a8iA1 GLY 251 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 3a8iA1 GLY 251 HA3 0.11 0.10 0.30 -0.51 4.01 4.01 3a8iA1 TRP 252 H 0.23 0.11 -0.41 -0.55 7.97 7.35 3a8iA1 TRP 252 HA 0.01 0.11 0.23 -0.75 4.62 4.21 3a8iA1 TRP 252 HB2 -0.01 0.03 0.05 -0.04 3.23 3.25 3a8iA1 TRP 252 HB3 0.00 -0.02 0.02 -0.04 3.23 3.19 3a8iA1 TRP 252 HD1 0.01 -0.03 -0.12 -0.04 7.22 7.04 3a8iA1 TRP 252 HE1 0.06 0.17 0.11 -0.04 10.20 10.50 3a8iA1 TRP 252 HE3 -0.05 0.00 -0.16 -0.04 7.59 7.35 3a8iA1 TRP 252 HZ2 0.08 -0.01 -0.01 -0.04 7.44 7.45 3a8iA1 TRP 252 HZ3 -0.10 -0.01 -0.02 -0.04 7.13 6.96 3a8iA1 TRP 252 HH2 -0.03 -0.05 -0.01 -0.04 7.19 7.06 3a8iA1 THR 253 H -0.80 0.46 -0.45 -0.55 8.28 6.95 3a8iA1 THR 253 HA -0.74 0.13 0.56 -0.75 4.39 3.59 3a8iA1 THR 253 HB -0.77 -0.01 0.15 -0.04 4.32 3.65 3a8iA1 THR 253 HG23 -1.85 -0.03 -0.05 -0.04 1.22 -0.75 3a8iA1 ILE 254 H -0.35 0.41 -0.33 -0.55 8.25 7.43 3a8iA1 ILE 254 HA -0.61 0.10 0.28 -0.75 4.18 3.19 3a8iA1 ILE 254 HB -0.60 0.08 0.17 -0.04 1.89 1.50 3a8iA1 ILE 254 HG12 -0.31 0.05 -0.04 -0.04 1.49 1.15 3a8iA1 ILE 254 HG13 -0.32 -0.07 -0.06 -0.04 1.21 0.71 3a8iA1 ILE 254 HG23 -1.66 -0.01 -0.18 -0.04 0.93 -0.96 3a8iA1 ILE 254 HD13 -0.40 -0.03 -0.19 -0.04 0.88 0.22 3a8iA1 ALA 255 H -0.49 0.56 0.36 -0.55 8.40 8.29 3a8iA1 ALA 255 HA -0.13 0.06 0.74 -0.75 4.34 4.25 3a8iA1 ALA 255 HB3 -0.16 0.03 0.10 -0.04 1.41 1.34 3a8iA1 TRP 256 H 0.10 0.23 0.06 -0.55 7.97 7.82 3a8iA1 TRP 256 HA 0.10 0.10 0.21 -0.75 4.62 4.28 3a8iA1 TRP 256 HB2 0.02 -0.05 0.08 -0.04 3.23 3.24 3a8iA1 TRP 256 HB3 0.03 -0.04 -0.00 -0.04 3.23 3.18 3a8iA1 TRP 256 HD1 0.02 0.02 0.05 -0.04 7.22 7.27 3a8iA1 TRP 256 HE1 0.01 -0.01 0.02 -0.04 10.20 10.18 3a8iA1 TRP 256 HE3 0.06 0.04 -0.00 -0.04 7.59 7.65 3a8iA1 TRP 256 HZ2 0.03 -0.04 -0.04 -0.04 7.44 7.34 3a8iA1 TRP 256 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 3a8iA1 TRP 256 HH2 0.04 -0.08 -0.30 -0.04 7.19 6.80 3a8iA1 GLU 257 H 0.18 0.04 -0.14 -0.55 8.60 8.14 3a8iA1 GLU 257 HA 0.12 -0.05 0.55 -0.75 4.29 4.16 3a8iA1 GLU 257 HB2 0.08 0.02 0.04 -0.04 2.09 2.20 3a8iA1 GLU 257 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 3a8iA1 GLU 257 HG2 0.13 -0.01 -0.04 -0.04 2.34 2.38 3a8iA1 GLU 257 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 3a8iA1 PRO 258 HA 0.06 -0.03 0.41 -0.51 4.44 4.36 3a8iA1 PRO 258 HB2 0.04 -0.10 -0.04 -0.04 2.28 2.14 3a8iA1 PRO 258 HB3 0.03 0.03 0.08 -0.04 2.02 2.13 3a8iA1 PRO 258 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 3a8iA1 PRO 258 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 3a8iA1 PRO 258 HD2 0.02 0.19 0.24 -0.04 3.68 4.09 3a8iA1 PRO 258 HD3 0.02 0.06 0.19 -0.04 3.65 3.88 3a8iA1 ALA 259 H 0.07 0.07 0.17 -0.55 8.40 8.15 3a8iA1 ALA 259 HA 0.13 0.40 0.44 -0.75 4.34 4.55 3a8iA1 ALA 259 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 3a8iA1 ASP 260 H 0.05 -0.02 -0.30 -0.55 8.40 7.57 3a8iA1 ASP 260 HA 0.04 0.17 0.68 -0.75 4.63 4.76 3a8iA1 ASP 260 HB2 0.03 0.00 0.14 -0.04 2.71 2.84 3a8iA1 ASP 260 HB3 0.03 -0.04 0.04 -0.04 2.70 2.68 3a8iA1 ARG 261 H 0.08 0.46 -0.45 -0.55 8.46 8.00 3a8iA1 ARG 261 HA 0.07 0.04 0.79 -0.75 4.34 4.49 3a8iA1 ARG 261 HB2 0.06 -0.15 0.01 -0.04 1.90 1.79 3a8iA1 ARG 261 HB3 0.12 0.16 0.08 -0.04 1.80 2.12 3a8iA1 ARG 261 HG2 0.15 0.24 -0.22 -0.04 1.67 1.80 3a8iA1 ARG 261 HG3 0.06 -0.13 -0.03 -0.04 1.67 1.53 3a8iA1 ARG 261 HD2 -0.02 -0.00 0.06 -0.04 3.22 3.22 3a8iA1 ARG 261 HD3 0.00 -0.17 -0.02 -0.04 3.22 2.99 3a8iA1 ASP 262 H 0.07 0.11 0.03 -0.55 8.40 8.06 3a8iA1 ASP 262 HA -0.08 0.08 0.70 -0.75 4.63 4.58 3a8iA1 ASP 262 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 3a8iA1 ASP 262 HB3 0.10 -0.01 0.07 -0.04 2.70 2.81 3a8iA1 PHE 263 H -0.57 0.14 0.23 -0.55 8.34 7.59 3a8iA1 PHE 263 HA -0.05 0.20 0.60 -0.75 4.62 4.61 3a8iA1 PHE 263 HB2 -0.21 0.05 -0.24 -0.04 3.15 2.71 3a8iA1 PHE 263 HB3 -0.12 0.32 -0.03 -0.04 3.06 3.19 3a8iA1 PHE 263 HD2 -0.14 0.24 -0.36 -0.04 7.28 6.99 3a8iA1 PHE 263 HE2 -0.23 0.02 -0.16 -0.04 7.38 6.96 3a8iA1 PHE 263 HZ -0.55 -0.07 -0.08 -0.04 7.32 6.58 3a8iA1 ILE 264 H -0.32 0.55 0.13 -0.55 8.25 8.06 3a8iA1 ILE 264 HA -0.10 -0.12 0.46 -0.75 4.18 3.66 3a8iA1 ILE 264 HB -0.09 0.18 0.14 -0.04 1.89 2.08 3a8iA1 ILE 264 HG12 -0.52 -0.09 0.02 -0.04 1.49 0.86 3a8iA1 ILE 264 HG13 -1.12 0.20 0.10 -0.04 1.21 0.35 3a8iA1 ILE 264 HG23 0.15 -0.03 -0.22 -0.04 0.93 0.79 3a8iA1 ILE 264 HD13 -0.58 -0.01 0.02 -0.04 0.88 0.28 3a8iA1 GLY 265 H -0.05 0.06 0.20 -0.55 8.43 8.10 3a8iA1 GLY 265 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 3a8iA1 GLY 265 HA3 0.02 0.20 0.52 -0.51 4.01 4.24 3a8iA1 ARG 266 H -0.49 0.62 -0.13 -0.55 8.46 7.91 3a8iA1 ARG 266 HA -0.47 0.08 0.28 -0.75 4.34 3.47 3a8iA1 ARG 266 HB2 -2.50 0.13 0.12 -0.04 1.90 -0.39 3a8iA1 ARG 266 HB3 -0.63 -0.06 0.23 -0.04 1.80 1.30 3a8iA1 ARG 266 HG2 -0.11 -0.09 -0.20 -0.04 1.67 1.23 3a8iA1 ARG 266 HG3 -0.08 -0.04 0.04 -0.04 1.67 1.55 3a8iA1 ARG 266 HD2 -0.39 0.20 0.10 -0.04 3.22 3.09 3a8iA1 ARG 266 HD3 -0.16 -0.07 0.05 -0.04 3.22 3.00 3a8iA1 GLU 267 H -0.14 0.09 -0.07 -0.55 8.60 7.93 3a8iA1 GLU 267 HA -0.01 0.12 0.24 -0.75 4.29 3.89 3a8iA1 GLU 267 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 3a8iA1 GLU 267 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 3a8iA1 GLU 267 HG2 0.00 0.00 -0.15 -0.04 2.34 2.16 3a8iA1 GLU 267 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 3a8iA1 ALA 268 H -0.01 0.09 -0.17 -0.55 8.40 7.76 3a8iA1 ALA 268 HA 0.01 0.04 0.51 -0.75 4.34 4.14 3a8iA1 ALA 268 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38 3a8iA1 LEU 269 H 0.05 0.60 -0.21 -0.55 8.37 8.27 3a8iA1 LEU 269 HA 0.13 -0.01 0.47 -0.75 4.35 4.19 3a8iA1 LEU 269 HB2 0.10 0.24 0.13 -0.04 1.64 2.06 3a8iA1 LEU 269 HB3 0.41 0.09 -0.02 -0.04 1.64 2.07 3a8iA1 LEU 269 HG 0.29 -0.06 -0.03 -0.04 1.64 1.80 3a8iA1 LEU 269 HD13 0.06 -0.03 0.05 -0.04 0.93 0.96 3a8iA1 LEU 269 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.65 3a8iA1 GLU 270 H 0.17 0.60 -0.12 -0.55 8.60 8.71 3a8iA1 GLU 270 HA 0.05 0.01 0.36 -0.75 4.29 3.95 3a8iA1 GLU 270 HB2 0.16 0.03 0.13 -0.04 2.09 2.37 3a8iA1 GLU 270 HB3 0.06 0.15 0.21 -0.04 1.99 2.37 3a8iA1 GLU 270 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 3a8iA1 GLU 270 HG3 -0.03 -0.02 -0.17 -0.04 2.34 2.08 3a8iA1 VAL 271 H 0.06 0.39 -0.25 -0.55 8.24 7.89 3a8iA1 VAL 271 HA 0.09 0.02 0.43 -0.75 4.13 3.92 3a8iA1 VAL 271 HB 0.01 0.09 0.17 -0.04 2.12 2.35 3a8iA1 VAL 271 HG13 -0.06 -0.01 -0.03 -0.04 0.97 0.83 3a8iA1 VAL 271 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 3a8iA1 GLN 272 H 0.07 0.49 -0.15 -0.55 8.47 8.34 3a8iA1 GLN 272 HA 0.07 0.04 0.40 -0.75 4.36 4.11 3a8iA1 GLN 272 HB2 0.10 0.05 0.17 -0.04 2.15 2.42 3a8iA1 GLN 272 HB3 0.07 -0.07 -0.08 -0.04 2.02 1.89 3a8iA1 GLN 272 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 3a8iA1 GLN 272 HG3 0.02 0.16 0.09 -0.04 2.39 2.61 3a8iA1 GLN 272 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.80 3a8iA1 GLN 272 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 3a8iA1 ARG 273 H 0.11 0.85 -0.03 -0.55 8.46 8.84 3a8iA1 ARG 273 HA 0.07 -0.04 0.49 -0.75 4.34 4.11 3a8iA1 ARG 273 HB2 0.10 -0.03 0.10 -0.04 1.90 2.03 3a8iA1 ARG 273 HB3 -0.11 0.13 0.13 -0.04 1.80 1.90 3a8iA1 ARG 273 HG2 -0.11 0.02 -0.11 -0.04 1.67 1.43 3a8iA1 ARG 273 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.66 3a8iA1 ARG 273 HD2 -0.29 -0.03 -0.01 -0.04 3.22 2.86 3a8iA1 ARG 273 HD3 -0.19 -0.03 0.01 -0.04 3.22 2.97 3a8iA1 GLU 274 H 0.04 0.36 -0.36 -0.55 8.60 8.09 3a8iA1 GLU 274 HA -0.04 0.02 0.45 -0.75 4.29 3.97 3a8iA1 GLU 274 HB2 0.09 0.10 0.14 -0.04 2.09 2.38 3a8iA1 GLU 274 HB3 -0.04 -0.08 0.06 -0.04 1.99 1.89 3a8iA1 GLU 274 HG2 -0.07 -0.08 0.01 -0.04 2.34 2.16 3a8iA1 GLU 274 HG3 -0.04 0.37 0.13 -0.04 2.34 2.75 3a8iA1 HIS 275 H 0.21 0.46 0.06 -0.55 8.41 8.60 3a8iA1 HIS 275 HA -0.00 0.05 0.78 -0.75 4.63 4.71 3a8iA1 HIS 275 HB2 0.01 0.03 0.13 -0.04 3.26 3.39 3a8iA1 HIS 275 HB3 0.01 -0.05 0.14 -0.04 3.20 3.26 3a8iA1 HIS 275 HD2 -0.00 0.19 0.05 -0.04 6.97 7.17 3a8iA1 HIS 275 HE1 0.00 -0.05 0.01 -0.04 7.75 7.66 3a8iA1 GLY 276 H 0.07 0.27 -0.39 -0.55 8.43 7.84 3a8iA1 GLY 276 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 3a8iA1 GLY 276 HA3 0.03 0.03 0.46 -0.51 4.01 4.02 3a8iA1 THR 277 H 0.04 0.21 0.20 -0.55 8.28 8.19 3a8iA1 THR 277 HA 0.05 0.14 0.75 -0.75 4.39 4.57 3a8iA1 THR 277 HB 0.04 -0.11 0.07 -0.04 4.32 4.28 3a8iA1 THR 277 HG23 0.06 -0.01 -0.28 -0.04 1.22 0.95 3a8iA1 GLU 278 H 0.04 0.06 0.11 -0.55 8.60 8.27 3a8iA1 GLU 278 HA 0.04 -0.01 0.57 -0.75 4.29 4.14 3a8iA1 GLU 278 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 3a8iA1 GLU 278 HB3 0.04 0.04 -0.03 -0.04 1.99 2.00 3a8iA1 GLU 278 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 3a8iA1 GLU 278 HG3 0.04 -0.02 0.05 -0.04 2.34 2.36 3a8iA1 LYS 279 H 0.03 0.57 0.30 -0.55 8.42 8.78 3a8iA1 LYS 279 HA 0.03 0.11 0.86 -0.75 4.32 4.57 3a8iA1 LYS 279 HB2 0.02 -0.00 0.07 -0.04 1.87 1.92 3a8iA1 LYS 279 HB3 0.02 0.09 -0.18 -0.04 1.79 1.69 3a8iA1 LYS 279 HG2 0.01 -0.00 -0.10 -0.04 1.46 1.32 3a8iA1 LYS 279 HG3 -0.00 -0.00 -0.19 -0.04 1.46 1.23 3a8iA1 LYS 279 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.60 3a8iA1 LYS 279 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3a8iA1 LYS 279 HE2 -0.05 -0.13 0.04 -0.04 2.99 2.82 3a8iA1 LYS 279 HE3 -0.06 0.05 -0.09 -0.04 2.99 2.85 3a8iA1 LEU 280 H 0.04 0.06 0.09 -0.55 8.37 8.01 3a8iA1 LEU 280 HA 0.04 0.25 0.80 -0.75 4.35 4.67 3a8iA1 LEU 280 HB2 0.05 0.05 -0.06 -0.04 1.64 1.64 3a8iA1 LEU 280 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 3a8iA1 LEU 280 HG 0.05 0.10 -0.15 -0.04 1.64 1.61 3a8iA1 LEU 280 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 3a8iA1 LEU 280 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.74 3a8iA1 VAL 281 H 0.03 0.74 0.44 -0.55 8.24 8.90 3a8iA1 VAL 281 HA -0.02 0.20 1.04 -0.75 4.13 4.60 3a8iA1 VAL 281 HB -0.03 0.21 0.15 -0.04 2.12 2.41 3a8iA1 VAL 281 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 3a8iA1 VAL 281 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 3a8iA1 GLY 282 H -0.06 0.54 -0.05 -0.55 8.43 8.31 3a8iA1 GLY 282 HA2 0.25 0.22 0.88 -0.51 4.01 4.85 3a8iA1 GLY 282 HA3 -0.10 0.16 0.19 -0.51 4.01 3.74 3a8iA1 LEU 283 H 0.29 0.78 0.38 -0.55 8.37 9.27 3a8iA1 LEU 283 HA 0.07 0.36 0.83 -0.75 4.35 4.85 3a8iA1 LEU 283 HB2 0.06 -0.12 -0.04 -0.04 1.64 1.49 3a8iA1 LEU 283 HB3 0.04 -0.01 -0.13 -0.04 1.64 1.50 3a8iA1 LEU 283 HG 0.07 0.00 -0.45 -0.04 1.64 1.22 3a8iA1 LEU 283 HD13 0.04 -0.02 -0.30 -0.04 0.93 0.61 3a8iA1 LEU 283 HD23 0.03 0.06 -0.22 -0.04 0.89 0.71 3a8iA1 VAL 284 H 0.04 0.74 0.25 -0.55 8.24 8.72 3a8iA1 VAL 284 HA 0.00 0.24 0.95 -0.75 4.13 4.57 3a8iA1 VAL 284 HB -0.00 -0.05 0.08 -0.04 2.12 2.11 3a8iA1 VAL 284 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 3a8iA1 VAL 284 HG23 0.23 0.01 -0.19 -0.04 0.95 0.95 3a8iA1 MET 285 H -0.06 0.78 0.13 -0.55 8.47 8.78 3a8iA1 MET 285 HA -0.07 0.11 0.96 -0.75 4.52 4.77 3a8iA1 MET 285 HB2 -0.01 -0.04 -0.11 -0.04 2.15 1.95 3a8iA1 MET 285 HB3 -0.00 -0.03 0.11 -0.04 2.03 2.07 3a8iA1 MET 285 HG2 0.01 0.20 -0.23 -0.04 2.63 2.56 3a8iA1 MET 285 HG3 -0.02 0.10 0.02 -0.04 2.56 2.62 3a8iA1 MET 285 HE3 0.04 0.01 -0.45 -0.04 2.10 1.66 3a8iA1 THR 286 H -0.21 0.15 0.07 -0.55 8.28 7.75 3a8iA1 THR 286 HA -0.84 0.12 0.56 -0.75 4.39 3.47 3a8iA1 THR 286 HB -0.49 0.02 0.07 -0.04 4.32 3.87 3a8iA1 THR 286 HG23 -0.81 0.01 -0.06 -0.04 1.22 0.31 3a8iA1 GLU 287 H -0.05 0.02 -0.11 -0.55 8.60 7.91 3a8iA1 GLU 287 HA 0.04 0.09 0.55 -0.75 4.29 4.21 3a8iA1 GLU 287 HB2 0.02 -0.04 0.14 -0.04 2.09 2.16 3a8iA1 GLU 287 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 3a8iA1 GLU 287 HG2 0.02 0.10 -0.21 -0.04 2.34 2.20 3a8iA1 GLU 287 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 3a8iA1 LYS 288 H 0.05 0.03 0.14 -0.55 8.42 8.09 3a8iA1 LYS 288 HA 0.09 0.07 0.39 -0.75 4.32 4.13 3a8iA1 LYS 288 HB2 0.04 -0.01 0.17 -0.04 1.87 2.04 3a8iA1 LYS 288 HB3 0.03 -0.03 0.09 -0.04 1.79 1.85 3a8iA1 LYS 288 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 3a8iA1 LYS 288 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 3a8iA1 LYS 288 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3a8iA1 LYS 288 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.59 3a8iA1 LYS 288 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3a8iA1 LYS 288 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 3a8iA1 GLY 289 H 0.09 0.18 0.23 -0.55 8.43 8.38 3a8iA1 GLY 289 HA2 0.04 -0.04 0.27 -0.51 4.01 3.76 3a8iA1 GLY 289 HA3 0.04 0.21 0.81 -0.51 4.01 4.56 3a8iA1 VAL 290 H 0.04 0.24 0.08 -0.55 8.24 8.06 3a8iA1 VAL 290 HA 0.09 0.14 0.83 -0.75 4.13 4.44 3a8iA1 VAL 290 HB 0.04 -0.03 -0.05 -0.04 2.12 2.04 3a8iA1 VAL 290 HG13 0.08 0.07 -0.29 -0.04 0.97 0.80 3a8iA1 VAL 290 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.75 3a8iA1 LEU 291 H 0.03 0.16 0.05 -0.55 8.37 8.07 3a8iA1 LEU 291 HA 0.02 0.09 0.45 -0.75 4.35 4.15 3a8iA1 LEU 291 HB2 -0.00 0.06 -0.04 -0.04 1.64 1.61 3a8iA1 LEU 291 HB3 0.01 0.04 -0.12 -0.04 1.64 1.54 3a8iA1 LEU 291 HG 0.01 -0.05 -0.16 -0.04 1.64 1.40 3a8iA1 LEU 291 HD13 -0.01 -0.01 -0.43 -0.04 0.93 0.45 3a8iA1 LEU 291 HD23 0.02 0.02 -0.20 -0.04 0.89 0.68 3a8iA1 ARG 292 H 0.02 0.22 0.14 -0.55 8.46 8.30 3a8iA1 ARG 292 HA 0.03 0.16 0.80 -0.75 4.34 4.57 3a8iA1 ARG 292 HB2 0.02 0.04 0.01 -0.04 1.90 1.94 3a8iA1 ARG 292 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 3a8iA1 ARG 292 HG2 0.02 0.15 -0.23 -0.04 1.67 1.58 3a8iA1 ARG 292 HG3 0.02 -0.03 -0.06 -0.04 1.67 1.56 3a8iA1 ARG 292 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.10 3a8iA1 ARG 292 HD3 0.03 0.23 -0.49 -0.04 3.22 2.95 3a8iA1 ASN 293 H 0.03 0.11 0.12 -0.55 8.53 8.24 3a8iA1 ASN 293 HA 0.03 -0.01 0.19 -0.75 4.76 4.22 3a8iA1 ASN 293 HB2 0.03 -0.03 0.09 -0.04 2.88 2.92 3a8iA1 ASN 293 HB3 0.03 0.14 0.01 -0.04 2.79 2.92 3a8iA1 ASN 293 HD21 0.05 -0.03 0.09 -0.04 7.03 7.10 3a8iA1 ASN 293 HD22 0.05 0.01 0.06 -0.04 7.74 7.81 3a8iA1 GLU 294 H 0.03 0.53 0.16 -0.55 8.60 8.76 3a8iA1 GLU 294 HA 0.02 0.11 0.36 -0.75 4.29 4.03 3a8iA1 GLU 294 HB2 0.02 0.18 -0.12 -0.04 2.09 2.13 3a8iA1 GLU 294 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 3a8iA1 GLU 294 HG2 0.02 0.11 0.00 -0.04 2.34 2.43 3a8iA1 GLU 294 HG3 0.02 -0.13 -0.40 -0.04 2.34 1.79 3a8iA1 LEU 295 H 0.02 0.14 -0.29 -0.55 8.37 7.69 3a8iA1 LEU 295 HA 0.02 0.15 0.66 -0.75 4.35 4.42 3a8iA1 LEU 295 HB2 0.02 -0.00 0.08 -0.04 1.64 1.70 3a8iA1 LEU 295 HB3 0.02 0.06 -0.02 -0.04 1.64 1.67 3a8iA1 LEU 295 HG 0.02 0.30 0.12 -0.04 1.64 2.04 3a8iA1 LEU 295 HD13 0.02 0.02 -0.05 -0.04 0.93 0.87 3a8iA1 LEU 295 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 3a8iA1 PRO 296 HA 0.03 0.25 0.69 -0.51 4.44 4.90 3a8iA1 PRO 296 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 3a8iA1 PRO 296 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 3a8iA1 PRO 296 HG2 0.02 -0.13 0.15 -0.04 2.03 2.03 3a8iA1 PRO 296 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 3a8iA1 PRO 296 HD2 0.02 0.15 0.31 -0.04 3.68 4.12 3a8iA1 PRO 296 HD3 0.02 0.19 0.30 -0.04 3.65 4.11 3a8iA1 VAL 297 H 0.06 0.71 0.16 -0.55 8.24 8.61 3a8iA1 VAL 297 HA 0.06 0.24 0.88 -0.75 4.13 4.56 3a8iA1 VAL 297 HB 0.10 -0.15 -0.10 -0.04 2.12 1.93 3a8iA1 VAL 297 HG13 0.09 0.01 -0.30 -0.04 0.97 0.73 3a8iA1 VAL 297 HG23 0.05 0.01 -0.43 -0.04 0.95 0.55 3a8iA1 ARG 298 H 0.08 0.79 0.35 -0.55 8.46 9.13 3a8iA1 ARG 298 HA 0.05 0.37 1.13 -0.75 4.34 5.14 3a8iA1 ARG 298 HB2 0.04 -0.00 0.05 -0.04 1.90 1.95 3a8iA1 ARG 298 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 3a8iA1 ARG 298 HG2 -0.01 0.08 -0.09 -0.04 1.67 1.62 3a8iA1 ARG 298 HG3 0.03 -0.07 -0.36 -0.04 1.67 1.22 3a8iA1 ARG 298 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.05 3a8iA1 ARG 298 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 3a8iA1 PHE 299 H -0.12 0.61 0.41 -0.55 8.34 8.68 3a8iA1 PHE 299 HA 0.03 0.07 0.48 -0.75 4.62 4.45 3a8iA1 PHE 299 HB2 0.03 0.02 0.14 -0.04 3.15 3.29 3a8iA1 PHE 299 HB3 0.03 0.07 0.00 -0.04 3.06 3.12 3a8iA1 PHE 299 HD2 0.03 0.00 -0.31 -0.04 7.28 6.97 3a8iA1 PHE 299 HE2 -0.08 0.04 -0.26 -0.04 7.38 7.05 3a8iA1 PHE 299 HZ -0.21 0.10 -0.36 -0.04 7.32 6.81 3a8iA1 THR 300 H 0.21 0.22 0.10 -0.55 8.28 8.26 3a8iA1 THR 300 HA -0.01 0.28 0.79 -0.75 4.39 4.70 3a8iA1 THR 300 HB 0.06 -0.02 0.06 -0.04 4.32 4.38 3a8iA1 THR 300 HG23 0.02 0.06 -0.36 -0.04 1.22 0.90 3a8iA1 ASP 301 H 0.15 0.50 0.20 -0.55 8.40 8.70 3a8iA1 ASP 301 HA 0.21 0.16 0.33 -0.75 4.63 4.58 3a8iA1 ASP 301 HB2 0.12 -0.08 0.20 -0.04 2.71 2.91 3a8iA1 ASP 301 HB3 0.19 0.15 0.08 -0.04 2.70 3.07 3a8iA1 ALA 302 H 0.08 0.19 0.17 -0.55 8.40 8.29 3a8iA1 ALA 302 HA 0.05 0.12 0.39 -0.75 4.34 4.14 3a8iA1 ALA 302 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 3a8iA1 GLN 303 H 0.06 -0.03 -0.47 -0.55 8.47 7.49 3a8iA1 GLN 303 HA 0.02 0.15 0.23 -0.75 4.36 4.01 3a8iA1 GLN 303 HB2 0.05 -0.06 0.02 -0.04 2.15 2.11 3a8iA1 GLN 303 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 3a8iA1 GLN 303 HG2 0.03 0.03 -0.00 -0.04 2.40 2.42 3a8iA1 GLN 303 HG3 0.02 0.05 -0.02 -0.04 2.39 2.40 3a8iA1 GLN 303 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 3a8iA1 GLN 303 HE22 0.05 0.05 0.01 -0.04 7.69 7.76 3a8iA1 GLY 304 H 0.04 0.49 -0.37 -0.55 8.43 8.04 3a8iA1 GLY 304 HA2 0.01 0.04 0.20 -0.51 4.01 3.75 3a8iA1 GLY 304 HA3 0.00 0.17 0.71 -0.51 4.01 4.37 3a8iA1 ASN 305 H 0.02 -0.06 -0.14 -0.55 8.53 7.79 3a8iA1 ASN 305 HA -0.09 0.17 0.70 -0.75 4.76 4.78 3a8iA1 ASN 305 HB2 0.02 -0.13 0.07 -0.04 2.88 2.80 3a8iA1 ASN 305 HB3 -0.23 0.12 -0.07 -0.04 2.79 2.58 3a8iA1 ASN 305 HD21 0.00 0.05 -0.07 -0.04 7.03 6.97 3a8iA1 ASN 305 HD22 0.04 -0.08 -0.05 -0.04 7.74 7.60 3a8iA1 GLN 306 H -0.17 0.13 0.18 -0.55 8.47 8.07 3a8iA1 GLN 306 HA -0.20 0.22 0.85 -0.75 4.36 4.48 3a8iA1 GLN 306 HB2 -0.10 -0.01 0.06 -0.04 2.15 2.05 3a8iA1 GLN 306 HB3 -0.14 -0.02 0.04 -0.04 2.02 1.86 3a8iA1 GLN 306 HG2 -0.12 0.03 -0.07 -0.04 2.40 2.20 3a8iA1 GLN 306 HG3 -0.13 0.16 0.10 -0.04 2.39 2.47 3a8iA1 GLN 306 HE21 -0.01 -0.01 -0.15 -0.04 6.97 6.77 3a8iA1 GLN 306 HE22 -0.02 -0.04 -0.30 -0.04 7.69 7.30 3a8iA1 HIS 307 H -0.36 0.64 0.47 -0.55 8.41 8.62 3a8iA1 HIS 307 HA -0.20 0.14 0.82 -0.75 4.63 4.62 3a8iA1 HIS 307 HB2 -1.45 -0.02 -0.00 -0.04 3.26 1.75 3a8iA1 HIS 307 HB3 -0.30 -0.01 0.07 -0.04 3.20 2.92 3a8iA1 HIS 307 HD2 -0.47 0.02 -0.03 -0.04 6.97 6.44 3a8iA1 HIS 307 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.60 3a8iA1 GLU 308 H 0.01 0.22 0.20 -0.55 8.60 8.48 3a8iA1 GLU 308 HA 0.04 0.38 1.18 -0.75 4.29 5.13 3a8iA1 GLU 308 HB2 -0.02 -0.03 -0.17 -0.04 2.09 1.83 3a8iA1 GLU 308 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 3a8iA1 GLU 308 HG2 0.02 -0.02 -0.15 -0.04 2.34 2.16 3a8iA1 GLU 308 HG3 0.03 0.13 0.07 -0.04 2.34 2.53 3a8iA1 GLY 309 H 0.12 0.64 0.35 -0.55 8.43 8.99 3a8iA1 GLY 309 HA2 0.07 0.15 0.92 -0.51 4.01 4.64 3a8iA1 GLY 309 HA3 0.10 0.05 0.54 -0.51 4.01 4.18 3a8iA1 ILE 310 H 0.05 0.63 0.32 -0.55 8.25 8.70 3a8iA1 ILE 310 HA 0.04 0.23 0.85 -0.75 4.18 4.55 3a8iA1 ILE 310 HB 0.03 0.01 -0.19 -0.04 1.89 1.70 3a8iA1 ILE 310 HG12 0.02 0.13 -0.11 -0.04 1.49 1.50 3a8iA1 ILE 310 HG13 0.03 0.11 -0.27 -0.04 1.21 1.03 3a8iA1 ILE 310 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.86 3a8iA1 ILE 310 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 3a8iA1 ILE 311 H 0.03 0.67 0.14 -0.55 8.25 8.54 3a8iA1 ILE 311 HA 0.04 0.10 0.72 -0.75 4.18 4.29 3a8iA1 ILE 311 HB 0.03 -0.16 0.12 -0.04 1.89 1.84 3a8iA1 ILE 311 HG12 0.04 0.01 -0.20 -0.04 1.49 1.29 3a8iA1 ILE 311 HG13 0.04 0.13 -0.14 -0.04 1.21 1.20 3a8iA1 ILE 311 HG23 0.03 0.01 -0.45 -0.04 0.93 0.48 3a8iA1 ILE 311 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 3a8iA1 THR 312 H 0.04 0.57 0.39 -0.55 8.28 8.73 3a8iA1 THR 312 HA 0.02 0.16 0.76 -0.75 4.39 4.57 3a8iA1 THR 312 HB 0.02 -0.02 -0.46 -0.04 4.32 3.83 3a8iA1 THR 312 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 3a8iA1 SER 313 H 0.04 0.49 0.18 -0.55 8.46 8.62 3a8iA1 SER 313 HA 0.04 0.10 0.72 -0.75 4.49 4.59 3a8iA1 SER 313 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 3a8iA1 SER 313 HB3 0.03 0.05 -0.06 -0.04 3.93 3.92 3a8iA1 GLY 314 H 0.02 0.17 0.07 -0.55 8.43 8.15 3a8iA1 GLY 314 HA2 -0.02 0.24 0.86 -0.51 4.01 4.58 3a8iA1 GLY 314 HA3 0.01 0.01 -0.01 -0.51 4.01 3.51 3a8iA1 THR 315 H -0.05 0.80 0.38 -0.55 8.28 8.86 3a8iA1 THR 315 HA 0.03 0.10 0.54 -0.75 4.39 4.31 3a8iA1 THR 315 HB -0.00 0.04 -0.33 -0.04 4.32 3.99 3a8iA1 THR 315 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.83 3a8iA1 PHE 316 H 0.14 0.14 0.17 -0.55 8.34 8.24 3a8iA1 PHE 316 HA -0.04 0.14 0.82 -0.75 4.62 4.78 3a8iA1 PHE 316 HB2 -0.03 0.02 0.03 -0.04 3.15 3.13 3a8iA1 PHE 316 HB3 -0.05 -0.06 0.07 -0.04 3.06 2.97 3a8iA1 PHE 316 HD2 -0.05 -0.02 -0.26 -0.04 7.28 6.90 3a8iA1 PHE 316 HE2 -0.06 0.05 -0.20 -0.04 7.38 7.13 3a8iA1 PHE 316 HZ -0.08 0.08 -0.15 -0.04 7.32 7.12 3a8iA1 SER 317 H -0.64 0.79 0.23 -0.55 8.46 8.29 3a8iA1 SER 317 HA -0.24 0.20 0.84 -0.75 4.49 4.53 3a8iA1 SER 317 HB2 -0.27 0.07 0.03 -0.04 3.95 3.73 3a8iA1 SER 317 HB3 -0.32 0.25 0.24 -0.04 3.93 4.06 3a8iA1 PRO 318 HA 0.03 0.12 0.49 -0.51 4.44 4.57 3a8iA1 PRO 318 HB2 -0.45 0.07 -0.04 -0.04 2.28 1.82 3a8iA1 PRO 318 HB3 -0.05 0.01 0.07 -0.04 2.02 2.02 3a8iA1 PRO 318 HG2 -0.48 -0.01 0.06 -0.04 2.03 1.56 3a8iA1 PRO 318 HG3 0.01 0.01 -0.01 -0.04 2.03 2.01 3a8iA1 PRO 318 HD2 -0.83 0.07 0.20 -0.04 3.68 3.08 3a8iA1 PRO 318 HD3 -0.21 0.49 0.36 -0.04 3.65 4.25 3a8iA1 THR 319 H -0.15 0.07 -0.16 -0.55 8.28 7.50 3a8iA1 THR 319 HA 0.04 0.18 0.52 -0.75 4.39 4.37 3a8iA1 THR 319 HB 0.08 -0.04 -0.04 -0.04 4.32 4.28 3a8iA1 THR 319 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 3a8iA1 LEU 320 H -0.15 -0.06 -0.25 -0.55 8.37 7.36 3a8iA1 LEU 320 HA -0.06 0.19 0.68 -0.75 4.35 4.40 3a8iA1 LEU 320 HB2 -0.10 -0.06 0.06 -0.04 1.64 1.50 3a8iA1 LEU 320 HB3 0.05 0.03 -0.07 -0.04 1.64 1.61 3a8iA1 LEU 320 HG 0.09 0.01 -0.01 -0.04 1.64 1.69 3a8iA1 LEU 320 HD13 0.06 0.03 -0.16 -0.04 0.93 0.82 3a8iA1 LEU 320 HD23 0.13 0.01 -0.06 -0.04 0.89 0.93 3a8iA1 GLY 321 H -0.38 0.50 -0.05 -0.55 8.43 7.96 3a8iA1 GLY 321 HA2 -0.24 -0.03 0.26 -0.51 4.01 3.49 3a8iA1 GLY 321 HA3 -0.31 0.09 0.51 -0.51 4.01 3.79 3a8iA1 TYR 322 H -0.59 0.25 0.12 -0.55 8.29 7.52 3a8iA1 TYR 322 HA -0.10 0.22 0.74 -0.75 4.56 4.67 3a8iA1 TYR 322 HB2 -0.16 -0.13 -0.21 -0.04 3.06 2.52 3a8iA1 TYR 322 HB3 -0.10 0.17 -0.14 -0.04 2.98 2.86 3a8iA1 TYR 322 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.09 3a8iA1 TYR 322 HE2 -0.00 0.00 0.02 -0.04 6.85 6.83 3a8iA1 SER 323 H 0.10 0.41 0.26 -0.55 8.46 8.68 3a8iA1 SER 323 HA -0.08 -0.02 1.00 -0.75 4.49 4.63 3a8iA1 SER 323 HB2 0.14 0.09 0.35 -0.04 3.95 4.48 3a8iA1 SER 323 HB3 0.05 0.09 0.19 -0.04 3.93 4.22 3a8iA1 ILE 324 H -0.17 0.38 0.33 -0.55 8.25 8.24 3a8iA1 ILE 324 HA -0.18 0.32 0.96 -0.75 4.18 4.53 3a8iA1 ILE 324 HB -1.38 0.09 0.09 -0.04 1.89 0.65 3a8iA1 ILE 324 HG12 -0.33 -0.10 -0.12 -0.04 1.49 0.91 3a8iA1 ILE 324 HG13 -0.44 -0.02 -0.34 -0.04 1.21 0.37 3a8iA1 ILE 324 HG23 -0.34 0.00 -0.16 -0.04 0.93 0.39 3a8iA1 ILE 324 HD13 -0.60 0.01 -0.19 -0.04 0.88 0.07 3a8iA1 ALA 325 H -0.10 0.60 0.34 -0.55 8.40 8.69 3a8iA1 ALA 325 HA -0.05 0.12 0.63 -0.75 4.34 4.29 3a8iA1 ALA 325 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.34 3a8iA1 LEU 326 H 0.06 0.37 0.29 -0.55 8.37 8.54 3a8iA1 LEU 326 HA 0.15 0.41 0.99 -0.75 4.35 5.14 3a8iA1 LEU 326 HB2 0.08 -0.15 0.11 -0.04 1.64 1.64 3a8iA1 LEU 326 HB3 0.09 0.04 -0.03 -0.04 1.64 1.70 3a8iA1 LEU 326 HG 0.20 -0.07 -0.11 -0.04 1.64 1.62 3a8iA1 LEU 326 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.82 3a8iA1 LEU 326 HD23 0.18 0.06 -0.11 -0.04 0.89 0.98 3a8iA1 ALA 327 H 0.07 0.80 0.30 -0.55 8.40 9.03 3a8iA1 ALA 327 HA 0.05 -0.05 1.03 -0.75 4.34 4.61 3a8iA1 ALA 327 HB3 0.05 0.01 -0.30 -0.04 1.41 1.14 3a8iA1 ARG 328 H 0.04 0.50 0.30 -0.55 8.46 8.75 3a8iA1 ARG 328 HA 0.04 0.31 0.95 -0.75 4.34 4.89 3a8iA1 ARG 328 HB2 0.03 0.04 0.06 -0.04 1.90 1.98 3a8iA1 ARG 328 HB3 0.03 -0.05 0.17 -0.04 1.80 1.90 3a8iA1 ARG 328 HG2 0.04 -0.06 -0.23 -0.04 1.67 1.38 3a8iA1 ARG 328 HG3 0.03 0.10 -0.07 -0.04 1.67 1.69 3a8iA1 ARG 328 HD2 0.02 -0.09 -0.06 -0.04 3.22 3.05 3a8iA1 ARG 328 HD3 0.02 0.09 -0.05 -0.04 3.22 3.24 3a8iA1 VAL 329 H 0.04 0.65 0.38 -0.55 8.24 8.76 3a8iA1 VAL 329 HA 0.10 0.12 0.97 -0.75 4.13 4.56 3a8iA1 VAL 329 HB 0.15 0.03 -0.07 -0.04 2.12 2.18 3a8iA1 VAL 329 HG13 0.06 -0.02 -0.43 -0.04 0.97 0.54 3a8iA1 VAL 329 HG23 -0.02 0.08 -0.13 -0.04 0.95 0.84 3a8iA1 PRO 330 HA 0.07 -0.02 0.50 -0.51 4.44 4.48 3a8iA1 PRO 330 HB2 0.14 0.10 -0.03 -0.04 2.28 2.45 3a8iA1 PRO 330 HB3 0.08 0.02 0.12 -0.04 2.02 2.21 3a8iA1 PRO 330 HG2 0.13 -0.08 0.00 -0.04 2.03 2.04 3a8iA1 PRO 330 HG3 0.10 0.10 0.09 -0.04 2.03 2.28 3a8iA1 PRO 330 HD2 0.44 0.07 -0.04 -0.04 3.68 4.11 3a8iA1 PRO 330 HD3 0.17 0.17 -0.02 -0.04 3.65 3.92 3a8iA1 GLU 331 H 0.04 0.10 0.17 -0.55 8.60 8.36 3a8iA1 GLU 331 HA -0.01 0.08 0.64 -0.75 4.29 4.24 3a8iA1 GLU 331 HB2 0.01 -0.03 0.10 -0.04 2.09 2.14 3a8iA1 GLU 331 HB3 -0.00 -0.01 0.00 -0.04 1.99 1.94 3a8iA1 GLU 331 HG2 0.02 0.09 0.15 -0.04 2.34 2.56 3a8iA1 GLU 331 HG3 0.02 0.02 0.10 -0.04 2.34 2.43 3a8iA1 GLY 332 H -0.05 0.19 0.14 -0.55 8.43 8.17 3a8iA1 GLY 332 HA2 -0.04 0.01 0.26 -0.51 4.01 3.73 3a8iA1 GLY 332 HA3 -0.01 0.11 0.53 -0.51 4.01 4.12 3a8iA1 ILE 333 H -0.21 0.17 -0.28 -0.55 8.25 7.38 3a8iA1 ILE 333 HA -1.75 -0.03 0.40 -0.75 4.18 2.05 3a8iA1 ILE 333 HB -0.67 0.08 -0.05 -0.04 1.89 1.21 3a8iA1 ILE 333 HG12 -0.42 0.26 -0.20 -0.04 1.49 1.08 3a8iA1 ILE 333 HG13 -1.30 -0.12 -0.03 -0.04 1.21 -0.28 3a8iA1 ILE 333 HG23 -0.21 -0.00 -0.11 -0.04 0.93 0.57 3a8iA1 ILE 333 HD13 -0.18 -0.02 -0.22 -0.04 0.88 0.43 3a8iA1 GLY 334 H -0.45 0.06 0.08 -0.55 8.43 7.57 3a8iA1 GLY 334 HA2 -0.12 0.20 0.75 -0.51 4.01 4.32 3a8iA1 GLY 334 HA3 -0.10 -0.08 0.43 -0.51 4.01 3.75 3a8iA1 GLU 335 H -0.06 0.08 0.17 -0.55 8.60 8.25 3a8iA1 GLU 335 HA -0.06 0.26 0.62 -0.75 4.29 4.36 3a8iA1 GLU 335 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.12 3a8iA1 GLU 335 HB3 -0.03 0.01 0.13 -0.04 1.99 2.06 3a8iA1 GLU 335 HG2 -0.04 0.10 0.06 -0.04 2.34 2.42 3a8iA1 GLU 335 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.21 3a8iA1 THR 336 H -0.05 0.10 -0.03 -0.55 8.28 7.76 3a8iA1 THR 336 HA -0.02 0.29 1.08 -0.75 4.39 4.99 3a8iA1 THR 336 HB 0.00 0.08 0.18 -0.04 4.32 4.54 3a8iA1 THR 336 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.02 3a8iA1 ALA 337 H 0.01 0.55 0.37 -0.55 8.40 8.79 3a8iA1 ALA 337 HA 0.11 0.11 0.70 -0.75 4.34 4.50 3a8iA1 ALA 337 HB3 0.06 0.02 -0.21 -0.04 1.41 1.24 3a8iA1 ILE 338 H 0.09 0.74 0.35 -0.55 8.25 8.89 3a8iA1 ILE 338 HA 0.03 0.28 0.94 -0.75 4.18 4.67 3a8iA1 ILE 338 HB 0.05 0.00 0.03 -0.04 1.89 1.94 3a8iA1 ILE 338 HG12 0.05 -0.07 -0.49 -0.04 1.49 0.93 3a8iA1 ILE 338 HG13 0.04 -0.03 -0.17 -0.04 1.21 1.01 3a8iA1 ILE 338 HG23 0.03 -0.01 -0.41 -0.04 0.93 0.50 3a8iA1 ILE 338 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 3a8iA1 VAL 339 H 0.03 0.70 0.23 -0.55 8.24 8.65 3a8iA1 VAL 339 HA 0.04 0.33 1.08 -0.75 4.13 4.83 3a8iA1 VAL 339 HB 0.02 -0.01 -0.01 -0.04 2.12 2.08 3a8iA1 VAL 339 HG13 0.03 0.01 -0.27 -0.04 0.97 0.70 3a8iA1 VAL 339 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.66 3a8iA1 GLN 340 H 0.02 0.35 0.13 -0.55 8.47 8.42 3a8iA1 GLN 340 HA 0.02 0.14 0.73 -0.75 4.36 4.50 3a8iA1 GLN 340 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 3a8iA1 GLN 340 HB3 0.02 0.03 0.16 -0.04 2.02 2.18 3a8iA1 GLN 340 HG2 0.01 0.03 -0.46 -0.04 2.40 1.94 3a8iA1 GLN 340 HG3 0.01 -0.05 -0.23 -0.04 2.39 2.08 3a8iA1 GLN 340 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3a8iA1 GLN 340 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 3a8iA1 ILE 341 H 0.02 0.63 0.35 -0.55 8.25 8.70 3a8iA1 ILE 341 HA 0.02 0.16 0.85 -0.75 4.18 4.45 3a8iA1 ILE 341 HB 0.02 0.02 0.10 -0.04 1.89 1.98 3a8iA1 ILE 341 HG12 0.02 0.02 -0.11 -0.04 1.49 1.38 3a8iA1 ILE 341 HG13 0.02 0.00 -0.39 -0.04 1.21 0.80 3a8iA1 ILE 341 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 3a8iA1 ILE 341 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 3a8iA1 ARG 342 H 0.01 0.17 0.10 -0.55 8.46 8.19 3a8iA1 ARG 342 HA 0.01 0.04 0.35 -0.75 4.34 3.99 3a8iA1 ARG 342 HB2 0.01 -0.32 0.34 -0.04 1.90 1.89 3a8iA1 ARG 342 HB3 0.01 0.03 0.10 -0.04 1.80 1.89 3a8iA1 ARG 342 HG2 0.01 -0.09 -0.38 -0.04 1.67 1.16 3a8iA1 ARG 342 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 3a8iA1 ARG 342 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 3a8iA1 ARG 342 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 3a8iA1 ASN 343 H 0.01 0.22 0.17 -0.55 8.53 8.38 3a8iA1 ASN 343 HA 0.01 0.11 0.46 -0.75 4.76 4.59 3a8iA1 ASN 343 HB2 0.01 -0.00 0.17 -0.04 2.88 3.01 3a8iA1 ASN 343 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 3a8iA1 ASN 343 HD21 0.01 0.01 -0.09 -0.04 7.03 6.91 3a8iA1 ASN 343 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 3a8iA1 ARG 344 H 0.01 0.68 0.17 -0.55 8.46 8.76 3a8iA1 ARG 344 HA 0.01 0.10 0.36 -0.75 4.34 4.05 3a8iA1 ARG 344 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 3a8iA1 ARG 344 HB3 0.01 0.07 0.19 -0.04 1.80 2.03 3a8iA1 ARG 344 HG2 0.01 -0.13 -0.09 -0.04 1.67 1.41 3a8iA1 ARG 344 HG3 0.01 0.11 0.08 -0.04 1.67 1.83 3a8iA1 ARG 344 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3a8iA1 ARG 344 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3a8iA1 GLU 345 H 0.01 0.17 0.07 -0.55 8.60 8.31 3a8iA1 GLU 345 HA 0.02 0.19 0.69 -0.75 4.29 4.43 3a8iA1 GLU 345 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 3a8iA1 GLU 345 HB3 0.02 0.02 -0.15 -0.04 1.99 1.84 3a8iA1 GLU 345 HG2 0.01 -0.06 -0.15 -0.04 2.34 2.10 3a8iA1 GLU 345 HG3 0.01 0.02 -0.10 -0.04 2.34 2.23 3a8iA1 MET 346 H 0.02 0.70 0.34 -0.55 8.47 8.98 3a8iA1 MET 346 HA 0.01 0.12 0.54 -0.75 4.52 4.44 3a8iA1 MET 346 HB2 0.02 -0.01 0.15 -0.04 2.15 2.26 3a8iA1 MET 346 HB3 0.01 0.05 -0.01 -0.04 2.03 2.04 3a8iA1 MET 346 HG2 0.01 0.06 0.03 -0.04 2.63 2.69 3a8iA1 MET 346 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.47 3a8iA1 MET 346 HE3 0.01 0.01 -0.35 -0.04 2.10 1.73 3a8iA1 PRO 347 HA 0.01 0.21 0.77 -0.51 4.44 4.93 3a8iA1 PRO 347 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 3a8iA1 PRO 347 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 3a8iA1 PRO 347 HG2 -0.01 -0.04 0.15 -0.04 2.03 2.09 3a8iA1 PRO 347 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 3a8iA1 PRO 347 HD2 0.01 0.04 0.30 -0.04 3.68 3.99 3a8iA1 PRO 347 HD3 0.01 0.20 0.25 -0.04 3.65 4.07 3a8iA1 VAL 348 H 0.01 0.57 0.38 -0.55 8.24 8.65 3a8iA1 VAL 348 HA -0.02 0.13 0.77 -0.75 4.13 4.26 3a8iA1 VAL 348 HB 0.00 0.05 -0.10 -0.04 2.12 2.03 3a8iA1 VAL 348 HG13 0.01 -0.00 -0.32 -0.04 0.97 0.61 3a8iA1 VAL 348 HG23 0.02 -0.01 -0.35 -0.04 0.95 0.57 3a8iA1 LYS 349 H -0.03 0.75 0.39 -0.55 8.42 8.97 3a8iA1 LYS 349 HA -0.02 0.19 0.94 -0.75 4.32 4.67 3a8iA1 LYS 349 HB2 -0.04 -0.03 0.22 -0.04 1.87 1.99 3a8iA1 LYS 349 HB3 -0.03 0.09 0.03 -0.04 1.79 1.85 3a8iA1 LYS 349 HG2 -0.04 0.04 0.06 -0.04 1.46 1.48 3a8iA1 LYS 349 HG3 -0.06 -0.08 -0.00 -0.04 1.46 1.28 3a8iA1 LYS 349 HD2 -0.08 -0.04 -0.00 -0.04 1.69 1.53 3a8iA1 LYS 349 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 3a8iA1 LYS 349 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.96 3a8iA1 LYS 349 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 3a8iA1 VAL 350 H -0.03 0.75 0.24 -0.55 8.24 8.65 3a8iA1 VAL 350 HA -0.01 0.22 0.81 -0.75 4.13 4.40 3a8iA1 VAL 350 HB -0.07 0.01 -0.03 -0.04 2.12 1.99 3a8iA1 VAL 350 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 3a8iA1 VAL 350 HG23 -0.06 -0.04 -0.42 -0.04 0.95 0.38 3a8iA1 THR 351 H -0.03 0.80 0.29 -0.55 8.28 8.80 3a8iA1 THR 351 HA -0.06 0.14 0.86 -0.75 4.39 4.58 3a8iA1 THR 351 HB -0.10 -0.02 0.14 -0.04 4.32 4.30 3a8iA1 THR 351 HG23 0.01 -0.00 -0.35 -0.04 1.22 0.84 3a8iA1 LYS 352 H -0.12 0.13 0.17 -0.55 8.42 8.04 3a8iA1 LYS 352 HA -0.10 0.11 0.67 -0.75 4.32 4.25 3a8iA1 LYS 352 HB2 -0.17 0.06 0.08 -0.04 1.87 1.80 3a8iA1 LYS 352 HB3 -0.15 0.05 -0.03 -0.04 1.79 1.62 3a8iA1 LYS 352 HG2 -0.08 0.01 0.07 -0.04 1.46 1.42 3a8iA1 LYS 352 HG3 -0.09 -0.04 0.09 -0.04 1.46 1.39 3a8iA1 LYS 352 HD2 -0.09 0.02 0.01 -0.04 1.69 1.60 3a8iA1 LYS 352 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.54 3a8iA1 LYS 352 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3a8iA1 LYS 352 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 3a8iA1 PRO 353 HA -0.22 0.08 0.28 -0.51 4.44 4.07 3a8iA1 PRO 353 HB2 -0.01 0.06 0.15 -0.04 2.28 2.44 3a8iA1 PRO 353 HB3 -0.00 -0.02 -0.24 -0.04 2.02 1.71 3a8iA1 PRO 353 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 3a8iA1 PRO 353 HG3 -0.00 0.26 0.12 -0.04 2.03 2.37 3a8iA1 PRO 353 HD2 -0.09 0.07 0.15 -0.04 3.68 3.77 3a8iA1 PRO 353 HD3 -0.06 0.14 0.31 -0.04 3.65 3.99 3a8iA1 VAL 354 H -0.67 0.64 -0.15 -0.55 8.24 7.52 3a8iA1 VAL 354 HA -0.19 0.10 0.33 -0.75 4.13 3.61 3a8iA1 VAL 354 HB -0.14 0.15 -0.12 -0.04 2.12 1.96 3a8iA1 VAL 354 HG13 -0.17 -0.04 -0.22 -0.04 0.97 0.50 3a8iA1 VAL 354 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.67 3a8iA1 PHE 355 H 0.08 0.57 0.25 -0.55 8.34 8.70 3a8iA1 PHE 355 HA -0.02 0.21 0.88 -0.75 4.62 4.93 3a8iA1 PHE 355 HB2 -0.01 0.03 0.14 -0.04 3.15 3.27 3a8iA1 PHE 355 HB3 -0.01 -0.10 0.02 -0.04 3.06 2.93 3a8iA1 PHE 355 HD2 -0.02 0.11 -0.04 -0.04 7.28 7.29 3a8iA1 PHE 355 HE2 -0.01 0.02 -0.22 -0.04 7.38 7.13 3a8iA1 PHE 355 HZ -0.01 0.14 0.03 -0.04 7.32 7.43 3a8iA1 VAL 356 H 0.09 0.46 0.18 -0.55 8.24 8.41 3a8iA1 VAL 356 HA 0.04 0.27 0.68 -0.75 4.13 4.37 3a8iA1 VAL 356 HB 0.06 -0.01 -0.17 -0.04 2.12 1.96 3a8iA1 VAL 356 HG13 0.02 -0.02 -0.45 -0.04 0.97 0.49 3a8iA1 VAL 356 HG23 0.09 -0.04 -0.34 -0.04 0.95 0.62 3a8iA1 ARG 357 H -0.00 0.76 0.15 -0.55 8.46 8.81 3a8iA1 ARG 357 HA -0.03 0.16 0.79 -0.75 4.34 4.51 3a8iA1 ARG 357 HB2 -0.04 -0.00 -0.10 -0.04 1.90 1.72 3a8iA1 ARG 357 HB3 -0.04 0.00 -0.06 -0.04 1.80 1.65 3a8iA1 ARG 357 HG2 -0.06 0.01 0.11 -0.04 1.67 1.69 3a8iA1 ARG 357 HG3 -0.07 0.04 -0.15 -0.04 1.67 1.44 3a8iA1 ARG 357 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.05 3a8iA1 ARG 357 HD3 -0.12 0.03 -0.04 -0.04 3.22 3.05 3a8iA1 ASN 358 H -0.03 0.22 0.12 -0.55 8.53 8.30 3a8iA1 ASN 358 HA -0.02 0.07 0.36 -0.75 4.76 4.42 3a8iA1 ASN 358 HB2 -0.02 0.03 -0.19 -0.04 2.88 2.66 3a8iA1 ASN 358 HB3 -0.02 0.02 0.23 -0.04 2.79 2.97 3a8iA1 ASN 358 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 3a8iA1 ASN 358 HD22 -0.02 0.00 0.00 -0.04 7.74 7.68 3a8iA1 GLY 359 H -0.01 0.03 -0.67 -0.55 8.43 7.24 3a8iA1 GLY 359 HA2 -0.02 0.00 0.21 -0.51 4.01 3.70 3a8iA1 GLY 359 HA3 -0.01 0.16 0.49 -0.51 4.01 4.13 3a8iA1 LYS 360 H -0.01 0.55 -0.02 -0.55 8.42 8.38 3a8iA1 LYS 360 HA 0.01 0.18 0.94 -0.75 4.32 4.69 3a8iA1 LYS 360 HB2 -0.00 0.04 0.00 -0.04 1.87 1.87 3a8iA1 LYS 360 HB3 0.00 0.06 0.04 -0.04 1.79 1.86 3a8iA1 LYS 360 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 3a8iA1 LYS 360 HG3 0.00 0.06 -0.13 -0.04 1.46 1.36 3a8iA1 LYS 360 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 3a8iA1 LYS 360 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 3a8iA1 LYS 360 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 3a8iA1 LYS 360 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3a8iA1 ALA 361 H 0.02 0.12 0.13 -0.55 8.40 8.12 3a8iA1 ALA 361 HA 0.05 0.28 0.60 -0.75 4.34 4.51 3a8iA1 ALA 361 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 3a8iA1 VAL 362 H 0.02 0.60 0.08 -0.55 8.24 8.39 3a8iA1 VAL 362 HA -0.01 0.07 0.79 -0.75 4.13 4.23 3a8iA1 VAL 362 HB -0.05 0.01 0.00 -0.04 2.12 2.04 3a8iA1 VAL 362 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 3a8iA1 VAL 362 HG23 -0.06 0.01 -0.32 -0.04 0.95 0.54 3a8iA1 ALA 363 H -0.00 0.14 -0.21 -0.55 8.40 7.78 3a8iA1 ALA 363 HA 0.03 0.15 -0.15 -0.75 4.34 3.61 3a8iA1 ALA 363 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38