============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 11 1.000 13.080 51.826 24.758 -99.200 -91.000 PHE 14 1.000 10.615 58.869 26.552 -99.200 -91.000 PHE 15 1.000 12.819 56.461 22.923 -99.200 -91.000 HIS 16 0.900 2.663 55.537 19.476 -99.200 -91.000 HIS 20 0.900 11.306 58.264 18.471 -99.200 -91.000 HIS 31 0.900 15.388 35.067 2.550 -99.200 -91.000 PHE 38 1.000 22.661 32.509 15.251 -99.200 -91.000 PHE 46 1.000 14.538 49.612 12.096 -99.200 -91.000 PHE 50 1.000 20.597 53.316 11.531 -99.200 -91.000 TYR 58 0.840 9.190 53.320 9.900 -99.200 -91.000 HIS 74 0.900 29.014 43.668 18.658 -99.200 -91.000 TYR 82 0.840 32.572 31.565 34.024 -99.200 -91.000 HIS 86 0.900 28.889 40.318 29.832 -99.200 -91.000 HIS 87 0.900 20.954 37.723 30.383 -99.200 -91.000 PHE 89 1.000 16.026 35.845 23.516 -99.200 -91.000 PHE 90 1.000 21.329 41.538 24.248 -99.200 -91.000 PHE 96 1.000 16.497 51.417 16.296 -99.200 -91.000 PHE 98 1.000 15.509 54.593 10.820 -99.200 -91.000 TYR 101 0.840 15.814 61.640 17.365 -99.200 -91.000 PHE 102 1.000 24.237 63.228 14.676 -99.200 -91.000 PHE 109 1.000 13.427 62.296 21.886 -99.200 -91.000 TRP 111 1.040 19.238 63.372 32.351 -99.200 -91.000 TRP6 111 1.020 20.819 62.037 33.497 -99.200 -91.000 TRP 119 1.040 8.459 59.706 30.858 -99.200 -91.000 TRP6 119 1.020 6.970 58.259 29.733 -99.200 -91.000 PHE 120 1.000 11.864 53.234 32.326 -99.200 -91.000 TRP 128 1.040 29.149 56.951 37.764 -99.200 -91.000 TRP6 128 1.020 31.355 57.648 38.226 -99.200 -91.000 TYR 132 0.840 35.972 57.305 19.534 -99.200 -91.000 TYR 139 0.840 33.444 66.451 28.955 -99.200 -91.000 TRP 142 1.040 26.349 62.567 27.973 -99.200 -91.000 TRP6 142 1.020 24.240 61.872 28.795 -99.200 -91.000 TYR 164 0.840 37.848 55.222 13.151 -99.200 -91.000 PHE 169 1.000 33.771 54.166 15.237 -99.200 -91.000 TRP 170 1.040 27.690 48.825 18.788 -99.200 -91.000 TRP6 170 1.020 26.343 48.242 16.937 -99.200 -91.000 PHE 185 1.000 29.177 52.299 31.534 -99.200 -91.000 TYR 186 0.840 21.388 52.375 39.108 -99.200 -91.000 HIS 188 0.900 22.816 47.467 39.571 -99.200 -91.000 HIS 191 0.900 25.132 46.369 47.059 -99.200 -91.000 TRP 193 1.040 36.081 43.753 43.024 -99.200 -91.000 TRP6 193 1.020 36.634 43.844 40.729 -99.200 -91.000 TYR 207 0.840 30.827 52.410 39.536 -99.200 -91.000 TRP 211 1.040 19.497 53.802 25.778 -99.200 -91.000 TRP6 211 1.020 17.578 54.960 26.547 -99.200 -91.000 PHE 215 1.000 25.745 60.532 19.467 -99.200 -91.000 PHE 218 1.000 33.064 57.712 10.077 -99.200 -91.000 HIS 249 0.900 13.531 49.317 43.652 -99.200 -91.000 TYR 254 0.840 21.615 35.286 34.640 -99.200 -91.000 PHE 259 1.000 17.255 35.515 32.688 -99.200 -91.000 HIS 286 0.900 23.841 28.497 27.545 -99.200 -91.000 PHE 292 1.000 12.235 33.843 22.238 -99.200 -91.000 TYR 307 0.840 29.689 22.743 15.719 -99.200 -91.000 HIS 319 0.900 26.888 24.729 32.632 -99.200 -91.000 PHE 329 1.000 18.300 19.606 31.365 -99.200 -91.000 PHE 330 1.000 18.065 23.562 26.799 -99.200 -91.000 TYR 331 0.840 11.054 17.403 26.641 -99.200 -91.000 PHE 366 1.000 26.377 16.218 24.274 -99.200 -91.000 PHE 395 1.000 40.198 15.639 15.809 -99.200 -91.000 TYR 398 0.840 35.105 18.162 16.264 -99.200 -91.000 TYR 401 0.840 33.823 9.645 23.837 -99.200 -91.000 PHE 403 1.000 31.792 15.488 25.578 -99.200 -91.000 PHE 424 1.000 39.295 20.974 18.435 -99.200 -91.000 PHE 441 1.000 40.955 17.166 -10.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hxvA1 SER 1 HA 0.03 -0.03 0.18 -0.75 4.49 3.92 3hxvA1 SER 1 HB2 -0.05 0.06 0.03 -0.04 3.95 3.95 3hxvA1 SER 1 HB3 0.11 0.06 0.11 -0.04 3.93 4.17 3hxvA1 LYS 2 H -0.05 0.15 0.06 -0.55 8.42 8.02 3hxvA1 LYS 2 HA -0.01 0.04 0.57 -0.75 4.32 4.17 3hxvA1 LYS 2 HB2 -0.08 0.04 0.06 -0.04 1.87 1.84 3hxvA1 LYS 2 HB3 -0.03 -0.07 -0.08 -0.04 1.79 1.57 3hxvA1 LYS 2 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 3hxvA1 LYS 2 HG3 0.01 0.07 -0.02 -0.04 1.46 1.48 3hxvA1 LYS 2 HD2 -0.01 0.06 -0.05 -0.04 1.69 1.65 3hxvA1 LYS 2 HD3 0.07 -0.08 -0.19 -0.04 1.68 1.44 3hxvA1 LYS 2 HE2 0.11 -0.05 -0.05 -0.04 2.99 2.95 3hxvA1 LYS 2 HE3 0.07 0.06 -0.05 -0.04 2.99 3.04 3hxvA1 SER 3 H -0.01 0.08 0.19 -0.55 8.46 8.18 3hxvA1 SER 3 HA -0.02 0.18 0.60 -0.75 4.49 4.50 3hxvA1 SER 3 HB2 -0.01 -0.06 0.19 -0.04 3.95 4.02 3hxvA1 SER 3 HB3 -0.01 0.21 0.16 -0.04 3.93 4.25 3hxvA1 THR 4 H -0.03 0.15 0.19 -0.55 8.28 8.05 3hxvA1 THR 4 HA -0.06 0.15 0.47 -0.75 4.39 4.21 3hxvA1 THR 4 HB -0.04 0.04 0.16 -0.04 4.32 4.43 3hxvA1 THR 4 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.06 3hxvA1 ALA 5 H -0.02 0.13 -0.12 -0.55 8.40 7.85 3hxvA1 ALA 5 HA -0.00 0.07 0.42 -0.75 4.34 4.07 3hxvA1 ALA 5 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 3hxvA1 GLU 6 H 0.00 0.08 -0.32 -0.55 8.60 7.81 3hxvA1 GLU 6 HA 0.04 0.08 0.48 -0.75 4.29 4.14 3hxvA1 GLU 6 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 3hxvA1 GLU 6 HB3 0.04 0.10 0.02 -0.04 1.99 2.11 3hxvA1 GLU 6 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 3hxvA1 GLU 6 HG3 0.01 -0.11 0.02 -0.04 2.34 2.22 3hxvA1 ILE 7 H -0.01 0.46 -0.24 -0.55 8.25 7.91 3hxvA1 ILE 7 HA 0.08 0.11 0.46 -0.75 4.18 4.08 3hxvA1 ILE 7 HB -0.07 0.03 0.13 -0.04 1.89 1.94 3hxvA1 ILE 7 HG12 -0.26 0.04 -0.06 -0.04 1.49 1.16 3hxvA1 ILE 7 HG13 -0.09 0.04 -0.12 -0.04 1.21 1.01 3hxvA1 ILE 7 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.54 3hxvA1 ILE 7 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.51 3hxvA1 ARG 8 H 0.01 0.60 -0.03 -0.55 8.46 8.49 3hxvA1 ARG 8 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 3hxvA1 ARG 8 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 3hxvA1 ARG 8 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 3hxvA1 ARG 8 HG2 0.04 0.00 -0.14 -0.04 1.67 1.53 3hxvA1 ARG 8 HG3 -0.03 -0.06 0.03 -0.04 1.67 1.56 3hxvA1 ARG 8 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3hxvA1 ARG 8 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 3hxvA1 GLN 9 H 0.07 0.48 -0.23 -0.55 8.47 8.25 3hxvA1 GLN 9 HA 0.10 -0.01 0.35 -0.75 4.36 4.04 3hxvA1 GLN 9 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 3hxvA1 GLN 9 HB3 0.08 0.11 0.11 -0.04 2.02 2.28 3hxvA1 GLN 9 HG2 0.05 0.01 -0.01 -0.04 2.40 2.41 3hxvA1 GLN 9 HG3 0.08 0.01 -0.12 -0.04 2.39 2.32 3hxvA1 GLN 9 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 3hxvA1 GLN 9 HE22 0.04 0.01 0.00 -0.04 7.69 7.70 3hxvA1 ALA 10 H 0.17 0.51 -0.22 -0.55 8.40 8.32 3hxvA1 ALA 10 HA 0.23 0.02 0.41 -0.75 4.34 4.25 3hxvA1 ALA 10 HB3 0.36 0.03 0.09 -0.04 1.41 1.85 3hxvA1 PHE 11 H 0.33 0.56 -0.19 -0.55 8.34 8.49 3hxvA1 PHE 11 HA -0.07 0.04 0.43 -0.75 4.62 4.26 3hxvA1 PHE 11 HB2 0.06 0.03 0.08 -0.04 3.15 3.28 3hxvA1 PHE 11 HB3 0.03 0.13 0.15 -0.04 3.06 3.33 3hxvA1 PHE 11 HD2 -0.10 0.04 -0.19 -0.04 7.28 6.99 3hxvA1 PHE 11 HE2 -0.42 0.08 -0.13 -0.04 7.38 6.87 3hxvA1 PHE 11 HZ -0.27 -0.11 -0.55 -0.04 7.32 6.36 3hxvA1 LEU 12 H 0.28 0.44 -0.16 -0.55 8.37 8.38 3hxvA1 LEU 12 HA 0.15 0.00 0.37 -0.75 4.35 4.12 3hxvA1 LEU 12 HB2 0.12 0.11 0.10 -0.04 1.64 1.93 3hxvA1 LEU 12 HB3 0.11 -0.03 -0.03 -0.04 1.64 1.65 3hxvA1 LEU 12 HG 0.27 0.12 0.01 -0.04 1.64 2.00 3hxvA1 LEU 12 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 3hxvA1 LEU 12 HD23 0.23 -0.03 -0.27 -0.04 0.89 0.79 3hxvA1 ASP 13 H 0.12 0.68 -0.10 -0.55 8.40 8.55 3hxvA1 ASP 13 HA 0.10 -0.01 0.44 -0.75 4.63 4.41 3hxvA1 ASP 13 HB2 0.20 0.08 0.15 -0.04 2.71 3.11 3hxvA1 ASP 13 HB3 0.20 -0.02 -0.00 -0.04 2.70 2.83 3hxvA1 PHE 14 H -0.03 0.56 -0.25 -0.55 8.34 8.06 3hxvA1 PHE 14 HA -0.64 0.03 0.37 -0.75 4.62 3.63 3hxvA1 PHE 14 HB2 -1.36 0.05 0.11 -0.04 3.15 1.90 3hxvA1 PHE 14 HB3 -0.93 0.13 0.18 -0.04 3.06 2.39 3hxvA1 PHE 14 HD2 -3.10 0.02 -0.12 -0.04 7.28 4.04 3hxvA1 PHE 14 HE2 -1.20 -0.04 -0.11 -0.04 7.38 5.99 3hxvA1 PHE 14 HZ -0.36 -0.01 0.02 -0.04 7.32 6.93 3hxvA1 PHE 15 H -0.23 0.45 -0.12 -0.55 8.34 7.87 3hxvA1 PHE 15 HA -0.73 0.05 0.40 -0.75 4.62 3.59 3hxvA1 PHE 15 HB2 -0.41 0.08 0.07 -0.04 3.15 2.84 3hxvA1 PHE 15 HB3 -0.61 -0.05 -0.09 -0.04 3.06 2.27 3hxvA1 PHE 15 HD2 -1.45 0.09 -0.05 -0.04 7.28 5.83 3hxvA1 PHE 15 HE2 -0.48 -0.02 -0.11 -0.04 7.38 6.72 3hxvA1 PHE 15 HZ 0.23 -0.03 -0.18 -0.04 7.32 7.30 3hxvA1 HIS 16 H 0.06 0.65 -0.14 -0.55 8.41 8.43 3hxvA1 HIS 16 HA 0.01 0.25 0.52 -0.75 4.63 4.65 3hxvA1 HIS 16 HB2 0.01 -0.04 0.10 -0.04 3.26 3.30 3hxvA1 HIS 16 HB3 -0.01 0.07 0.16 -0.04 3.20 3.37 3hxvA1 HIS 16 HD2 0.01 0.02 -0.13 -0.04 6.97 6.83 3hxvA1 HIS 16 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 3hxvA1 SER 17 H -0.09 0.64 -0.21 -0.55 8.46 8.26 3hxvA1 SER 17 HA -0.14 -0.00 0.45 -0.75 4.49 4.04 3hxvA1 SER 17 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 3hxvA1 SER 17 HB3 0.03 0.09 0.14 -0.04 3.93 4.15 3hxvA1 LYS 18 H -0.36 0.26 -0.59 -0.55 8.42 7.17 3hxvA1 LYS 18 HA -0.19 0.13 0.80 -0.75 4.32 4.31 3hxvA1 LYS 18 HB2 -0.56 0.01 0.11 -0.04 1.87 1.39 3hxvA1 LYS 18 HB3 -0.43 -0.10 0.16 -0.04 1.79 1.38 3hxvA1 LYS 18 HG2 -1.27 0.34 -0.03 -0.04 1.46 0.46 3hxvA1 LYS 18 HG3 -1.26 -0.11 -0.04 -0.04 1.46 0.01 3hxvA1 LYS 18 HD2 -0.08 -0.06 -0.02 -0.04 1.69 1.48 3hxvA1 LYS 18 HD3 -0.30 0.12 -0.22 -0.04 1.68 1.24 3hxvA1 LYS 18 HE2 -0.71 0.04 -0.09 -0.04 2.99 2.19 3hxvA1 LYS 18 HE3 -0.49 -0.06 -0.06 -0.04 2.99 2.33 3hxvA1 GLY 19 H -0.17 0.48 -0.45 -0.55 8.43 7.74 3hxvA1 GLY 19 HA2 -0.13 0.01 0.25 -0.51 4.01 3.64 3hxvA1 GLY 19 HA3 -0.08 -0.00 0.28 -0.51 4.01 3.69 3hxvA1 HIS 20 H 0.14 0.55 -0.19 -0.55 8.41 8.37 3hxvA1 HIS 20 HA -0.02 0.09 0.45 -0.75 4.63 4.41 3hxvA1 HIS 20 HB2 0.01 -0.04 -0.43 -0.04 3.26 2.76 3hxvA1 HIS 20 HB3 -0.03 -0.13 -0.48 -0.04 3.20 2.52 3hxvA1 HIS 20 HD2 -0.11 0.04 0.03 -0.04 6.97 6.88 3hxvA1 HIS 20 HE1 -0.61 0.00 -0.04 -0.04 7.75 7.05 3hxvA1 GLN 21 H -0.04 0.57 0.32 -0.55 8.47 8.77 3hxvA1 GLN 21 HA 0.00 0.06 0.55 -0.75 4.36 4.23 3hxvA1 GLN 21 HB2 -0.21 0.02 0.16 -0.04 2.15 2.09 3hxvA1 GLN 21 HB3 -0.64 -0.03 0.22 -0.04 2.02 1.52 3hxvA1 GLN 21 HG2 -0.99 -0.08 -0.06 -0.04 2.40 1.22 3hxvA1 GLN 21 HG3 -0.35 0.04 -0.44 -0.04 2.39 1.61 3hxvA1 GLN 21 HE21 0.02 -0.04 0.05 -0.04 6.97 6.95 3hxvA1 GLN 21 HE22 -0.04 0.30 0.02 -0.04 7.69 7.92 3hxvA1 VAL 22 H 0.08 0.16 0.20 -0.55 8.24 8.12 3hxvA1 VAL 22 HA 0.08 0.21 0.77 -0.75 4.13 4.44 3hxvA1 VAL 22 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 3hxvA1 VAL 22 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.81 3hxvA1 VAL 22 HG23 0.07 0.02 0.02 -0.04 0.95 1.02 3hxvA1 VAL 23 H 0.11 0.63 0.36 -0.55 8.24 8.79 3hxvA1 VAL 23 HA 0.05 0.13 0.89 -0.75 4.13 4.44 3hxvA1 VAL 23 HB 0.31 -0.03 -0.02 -0.04 2.12 2.33 3hxvA1 VAL 23 HG13 0.16 0.05 -0.08 -0.04 0.97 1.06 3hxvA1 VAL 23 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 3hxvA1 ALA 24 H 0.05 0.12 0.11 -0.55 8.40 8.13 3hxvA1 ALA 24 HA 0.04 0.00 0.50 -0.75 4.34 4.13 3hxvA1 ALA 24 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 3hxvA1 SER 25 H 0.03 0.07 0.21 -0.55 8.46 8.22 3hxvA1 SER 25 HA 0.00 -0.06 0.49 -0.75 4.49 4.18 3hxvA1 SER 25 HB2 -0.01 0.28 0.33 -0.04 3.95 4.51 3hxvA1 SER 25 HB3 0.01 -0.04 0.17 -0.04 3.93 4.03 3hxvA1 SER 26 H -0.05 0.01 0.18 -0.55 8.46 8.06 3hxvA1 SER 26 HA -0.03 0.13 0.69 -0.75 4.49 4.53 3hxvA1 SER 26 HB2 -0.05 -0.04 0.16 -0.04 3.95 3.98 3hxvA1 SER 26 HB3 -0.12 -0.02 0.13 -0.04 3.93 3.89 3hxvA1 SER 27 H 0.01 0.09 0.12 -0.55 8.46 8.14 3hxvA1 SER 27 HA 0.05 0.09 0.57 -0.75 4.49 4.45 3hxvA1 SER 27 HB2 0.04 0.06 0.16 -0.04 3.95 4.17 3hxvA1 SER 27 HB3 0.04 0.06 0.11 -0.04 3.93 4.10 3hxvA1 LEU 28 H 0.07 0.18 0.13 -0.55 8.37 8.20 3hxvA1 LEU 28 HA 0.05 0.12 0.64 -0.75 4.35 4.41 3hxvA1 LEU 28 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 3hxvA1 LEU 28 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 3hxvA1 LEU 28 HG 0.07 0.01 -0.08 -0.04 1.64 1.60 3hxvA1 LEU 28 HD13 0.16 0.01 -0.24 -0.04 0.93 0.82 3hxvA1 LEU 28 HD23 -0.08 0.01 -0.28 -0.04 0.89 0.49 3hxvA1 VAL 29 H 0.09 0.07 -0.25 -0.55 8.24 7.60 3hxvA1 VAL 29 HA 0.19 0.30 1.04 -0.75 4.13 4.90 3hxvA1 VAL 29 HB 0.11 0.06 0.12 -0.04 2.12 2.37 3hxvA1 VAL 29 HG13 0.12 0.04 -0.11 -0.04 0.97 0.98 3hxvA1 VAL 29 HG23 0.21 -0.03 -0.16 -0.04 0.95 0.93 3hxvA1 PRO 30 HA 0.06 0.03 0.56 -0.51 4.44 4.58 3hxvA1 PRO 30 HB2 0.03 -0.18 -0.06 -0.04 2.28 2.03 3hxvA1 PRO 30 HB3 0.04 -0.00 -0.00 -0.04 2.02 2.01 3hxvA1 PRO 30 HG2 0.02 0.16 0.07 -0.04 2.03 2.24 3hxvA1 PRO 30 HG3 0.04 -0.02 -0.06 -0.04 2.03 1.95 3hxvA1 PRO 30 HD2 0.08 0.27 0.21 -0.04 3.68 4.20 3hxvA1 PRO 30 HD3 0.10 0.05 -0.07 -0.04 3.65 3.68 3hxvA1 HIS 31 H 0.13 0.08 0.19 -0.55 8.41 8.27 3hxvA1 HIS 31 HA 0.02 0.22 0.76 -0.75 4.63 4.87 3hxvA1 HIS 31 HB2 0.01 0.06 0.07 -0.04 3.26 3.36 3hxvA1 HIS 31 HB3 0.00 -0.03 0.10 -0.04 3.20 3.23 3hxvA1 HIS 31 HD2 0.00 -0.01 -0.11 -0.04 6.97 6.80 3hxvA1 HIS 31 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 3hxvA1 ASN 32 H 0.06 -0.03 -0.00 -0.55 8.53 8.01 3hxvA1 ASN 32 HA -0.04 0.29 0.87 -0.75 4.76 5.13 3hxvA1 ASN 32 HB2 0.05 -0.04 0.07 -0.04 2.88 2.92 3hxvA1 ASN 32 HB3 0.02 0.03 0.19 -0.04 2.79 2.99 3hxvA1 ASN 32 HD21 0.12 0.02 -0.06 -0.04 7.03 7.06 3hxvA1 ASN 32 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 3hxvA1 ASP 33 H -0.01 0.22 -0.33 -0.55 8.40 7.74 3hxvA1 ASP 33 HA 0.00 0.22 0.70 -0.75 4.63 4.80 3hxvA1 ASP 33 HB2 0.02 0.04 -0.14 -0.04 2.71 2.59 3hxvA1 ASP 33 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 3hxvA1 PRO 34 HA -0.03 0.14 0.33 -0.51 4.44 4.37 3hxvA1 PRO 34 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.17 3hxvA1 PRO 34 HB3 -0.02 0.05 0.06 -0.04 2.02 2.06 3hxvA1 PRO 34 HG2 -0.01 0.06 0.00 -0.04 2.03 2.04 3hxvA1 PRO 34 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 3hxvA1 PRO 34 HD2 -0.01 0.09 0.10 -0.04 3.68 3.82 3hxvA1 PRO 34 HD3 -0.01 0.22 -0.17 -0.04 3.65 3.65 3hxvA1 THR 35 H -0.00 0.06 -0.42 -0.55 8.28 7.37 3hxvA1 THR 35 HA -0.02 0.15 0.52 -0.75 4.39 4.29 3hxvA1 THR 35 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 3hxvA1 THR 35 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 3hxvA1 LEU 36 H -0.01 0.46 -0.40 -0.55 8.37 7.87 3hxvA1 LEU 36 HA -0.01 0.08 0.83 -0.75 4.35 4.50 3hxvA1 LEU 36 HB2 0.03 -0.07 -0.15 -0.04 1.64 1.41 3hxvA1 LEU 36 HB3 0.02 0.11 0.04 -0.04 1.64 1.77 3hxvA1 LEU 36 HG 0.05 0.03 -0.55 -0.04 1.64 1.13 3hxvA1 LEU 36 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.94 3hxvA1 LEU 36 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 3hxvA1 LEU 37 H -0.06 0.08 0.13 -0.55 8.37 7.97 3hxvA1 LEU 37 HA -0.24 0.09 0.48 -0.75 4.35 3.92 3hxvA1 LEU 37 HB2 -0.17 -0.02 0.05 -0.04 1.64 1.46 3hxvA1 LEU 37 HB3 -0.17 -0.05 0.11 -0.04 1.64 1.49 3hxvA1 LEU 37 HG -1.48 0.08 -0.29 -0.04 1.64 -0.09 3hxvA1 LEU 37 HD13 -0.35 -0.00 -0.08 -0.04 0.93 0.46 3hxvA1 LEU 37 HD23 -0.12 -0.01 -0.15 -0.04 0.89 0.56 3hxvA1 PHE 38 H -0.02 0.12 0.11 -0.55 8.34 8.00 3hxvA1 PHE 38 HA 0.04 0.40 0.87 -0.75 4.62 5.19 3hxvA1 PHE 38 HB2 0.06 0.02 0.02 -0.04 3.15 3.21 3hxvA1 PHE 38 HB3 0.05 0.04 0.13 -0.04 3.06 3.23 3hxvA1 PHE 38 HD2 0.06 0.08 -0.04 -0.04 7.28 7.33 3hxvA1 PHE 38 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.26 3hxvA1 PHE 38 HZ 0.04 0.04 -0.01 -0.04 7.32 7.36 3hxvA1 THR 39 H 0.18 0.57 0.21 -0.55 8.28 8.69 3hxvA1 THR 39 HA 0.09 -0.07 0.46 -0.75 4.39 4.12 3hxvA1 THR 39 HB 0.01 0.01 0.22 -0.04 4.32 4.51 3hxvA1 THR 39 HG23 -0.01 -0.05 -0.08 -0.04 1.22 1.03 3hxvA1 ASN 40 H 0.13 0.05 0.29 -0.55 8.53 8.46 3hxvA1 ASN 40 HA 0.08 0.19 0.91 -0.75 4.76 5.19 3hxvA1 ASN 40 HB2 0.26 -0.03 0.18 -0.04 2.88 3.25 3hxvA1 ASN 40 HB3 0.21 0.14 0.12 -0.04 2.79 3.22 3hxvA1 ASN 40 HD21 0.23 0.21 0.16 -0.04 7.03 7.60 3hxvA1 ASN 40 HD22 0.25 -0.11 0.18 -0.04 7.74 8.02 3hxvA1 ALA 41 H 0.09 0.15 0.09 -0.55 8.40 8.18 3hxvA1 ALA 41 HA 0.02 0.15 0.52 -0.75 4.34 4.28 3hxvA1 ALA 41 HB3 0.18 0.04 -0.09 -0.04 1.41 1.50 3hxvA1 GLY 42 H 0.05 0.23 0.05 -0.55 8.43 8.21 3hxvA1 GLY 42 HA2 0.10 0.07 0.42 -0.51 4.01 4.10 3hxvA1 GLY 42 HA3 0.33 0.13 0.27 -0.51 4.01 4.23 3hxvA1 MET 43 H 0.20 0.08 -0.36 -0.55 8.47 7.85 3hxvA1 MET 43 HA 0.23 0.14 0.27 -0.75 4.52 4.41 3hxvA1 MET 43 HB2 0.36 0.04 -0.03 -0.04 2.15 2.47 3hxvA1 MET 43 HB3 0.36 0.02 -0.04 -0.04 2.03 2.33 3hxvA1 MET 43 HG2 0.04 0.07 -0.15 -0.04 2.63 2.54 3hxvA1 MET 43 HG3 0.11 -0.10 -0.13 -0.04 2.56 2.40 3hxvA1 MET 43 HE3 0.17 -0.00 -0.14 -0.04 2.10 2.09 3hxvA1 ASN 44 H 0.11 0.42 -0.49 -0.55 8.53 8.02 3hxvA1 ASN 44 HA 0.14 0.05 0.17 -0.75 4.76 4.37 3hxvA1 ASN 44 HB2 0.03 0.09 0.11 -0.04 2.88 3.07 3hxvA1 ASN 44 HB3 0.05 0.02 -0.03 -0.04 2.79 2.80 3hxvA1 ASN 44 HD21 0.28 0.06 -0.00 -0.04 7.03 7.33 3hxvA1 ASN 44 HD22 0.22 -0.04 -0.10 -0.04 7.74 7.78 3hxvA1 GLN 45 H -0.16 0.24 -0.18 -0.55 8.47 7.83 3hxvA1 GLN 45 HA -0.14 0.08 0.43 -0.75 4.36 3.97 3hxvA1 GLN 45 HB2 -0.33 0.02 0.12 -0.04 2.15 1.92 3hxvA1 GLN 45 HB3 -0.23 -0.03 0.09 -0.04 2.02 1.82 3hxvA1 GLN 45 HG2 -0.61 0.08 0.00 -0.04 2.40 1.84 3hxvA1 GLN 45 HG3 -1.80 0.02 -0.28 -0.04 2.39 0.29 3hxvA1 GLN 45 HE21 -0.09 0.45 -0.05 -0.04 6.97 7.25 3hxvA1 GLN 45 HE22 -0.18 -0.04 -0.03 -0.04 7.69 7.40 3hxvA1 PHE 46 H -0.02 0.42 -0.57 -0.55 8.34 7.61 3hxvA1 PHE 46 HA -0.15 0.17 0.78 -0.75 4.62 4.67 3hxvA1 PHE 46 HB2 0.08 0.08 -0.01 -0.04 3.15 3.27 3hxvA1 PHE 46 HB3 -0.37 -0.05 0.09 -0.04 3.06 2.69 3hxvA1 PHE 46 HD2 -0.43 0.00 -0.11 -0.04 7.28 6.71 3hxvA1 PHE 46 HE2 -0.14 0.01 -0.15 -0.04 7.38 7.05 3hxvA1 PHE 46 HZ 0.04 0.02 -0.16 -0.04 7.32 7.18 3hxvA1 LYS 47 H 0.11 0.45 -0.22 -0.55 8.42 8.20 3hxvA1 LYS 47 HA 0.35 0.04 0.31 -0.75 4.32 4.27 3hxvA1 LYS 47 HB2 0.14 0.07 0.16 -0.04 1.87 2.20 3hxvA1 LYS 47 HB3 0.08 -0.00 0.13 -0.04 1.79 1.96 3hxvA1 LYS 47 HG2 0.10 -0.00 -0.25 -0.04 1.46 1.27 3hxvA1 LYS 47 HG3 0.14 -0.02 0.04 -0.04 1.46 1.58 3hxvA1 LYS 47 HD2 0.08 -0.00 -0.00 -0.04 1.69 1.73 3hxvA1 LYS 47 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 3hxvA1 LYS 47 HE2 0.06 0.02 -0.05 -0.04 2.99 2.97 3hxvA1 LYS 47 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.97 3hxvA1 ASP 48 H 0.04 0.17 -0.19 -0.55 8.40 7.87 3hxvA1 ASP 48 HA 0.04 0.09 0.40 -0.75 4.63 4.40 3hxvA1 ASP 48 HB2 -0.02 0.04 -0.03 -0.04 2.71 2.66 3hxvA1 ASP 48 HB3 -0.02 0.01 -0.10 -0.04 2.70 2.55 3hxvA1 VAL 49 H -0.08 0.17 -0.39 -0.55 8.24 7.39 3hxvA1 VAL 49 HA -0.21 0.31 0.65 -0.75 4.13 4.13 3hxvA1 VAL 49 HB -0.76 0.08 0.11 -0.04 2.12 1.51 3hxvA1 VAL 49 HG13 -0.98 0.02 -0.03 -0.04 0.97 -0.06 3hxvA1 VAL 49 HG23 -0.34 -0.03 -0.08 -0.04 0.95 0.45 3hxvA1 PHE 50 H -0.01 0.47 -0.01 -0.55 8.34 8.23 3hxvA1 PHE 50 HA 0.11 0.06 0.45 -0.75 4.62 4.49 3hxvA1 PHE 50 HB2 0.12 0.12 0.13 -0.04 3.15 3.48 3hxvA1 PHE 50 HB3 0.12 -0.04 -0.01 -0.04 3.06 3.10 3hxvA1 PHE 50 HD2 0.19 0.05 -0.11 -0.04 7.28 7.37 3hxvA1 PHE 50 HE2 0.22 -0.04 -0.11 -0.04 7.38 7.41 3hxvA1 PHE 50 HZ 0.36 0.02 -0.02 -0.04 7.32 7.65 3hxvA1 LEU 51 H 0.13 0.27 -0.29 -0.55 8.37 7.94 3hxvA1 LEU 51 HA 0.11 0.08 0.50 -0.75 4.35 4.27 3hxvA1 LEU 51 HB2 0.06 -0.05 0.11 -0.04 1.64 1.72 3hxvA1 LEU 51 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 3hxvA1 LEU 51 HG 0.13 0.17 0.02 -0.04 1.64 1.92 3hxvA1 LEU 51 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.84 3hxvA1 LEU 51 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 3hxvA1 GLY 52 H 0.01 0.33 -0.50 -0.55 8.43 7.73 3hxvA1 GLY 52 HA2 -0.03 0.11 0.32 -0.51 4.01 3.90 3hxvA1 GLY 52 HA3 0.00 0.05 0.53 -0.51 4.01 4.09 3hxvA1 LEU 53 H -0.01 0.39 0.00 -0.55 8.37 8.20 3hxvA1 LEU 53 HA -0.01 0.15 0.63 -0.75 4.35 4.36 3hxvA1 LEU 53 HB2 -0.00 -0.07 0.06 -0.04 1.64 1.59 3hxvA1 LEU 53 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 3hxvA1 LEU 53 HG 0.02 0.06 -0.18 -0.04 1.64 1.50 3hxvA1 LEU 53 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 3hxvA1 LEU 53 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 3hxvA1 ASP 54 H -0.07 0.34 -0.05 -0.55 8.40 8.08 3hxvA1 ASP 54 HA -0.07 0.19 0.78 -0.75 4.63 4.79 3hxvA1 ASP 54 HB2 -0.06 0.01 -0.24 -0.04 2.71 2.39 3hxvA1 ASP 54 HB3 -0.10 -0.16 -0.32 -0.04 2.70 2.08 3hxvA1 LYS 55 H -0.10 0.24 0.10 -0.55 8.42 8.10 3hxvA1 LYS 55 HA -0.20 0.15 0.85 -0.75 4.32 4.38 3hxvA1 LYS 55 HB2 -0.09 0.02 -0.14 -0.04 1.87 1.63 3hxvA1 LYS 55 HB3 -0.09 -0.03 0.02 -0.04 1.79 1.65 3hxvA1 LYS 55 HG2 -0.12 0.23 -0.02 -0.04 1.46 1.51 3hxvA1 LYS 55 HG3 -0.11 0.01 0.08 -0.04 1.46 1.41 3hxvA1 LYS 55 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 3hxvA1 LYS 55 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 3hxvA1 LYS 55 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 3hxvA1 LYS 55 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.92 3hxvA1 ARG 56 H -0.32 0.20 0.13 -0.55 8.46 7.92 3hxvA1 ARG 56 HA -0.28 0.15 0.81 -0.75 4.34 4.27 3hxvA1 ARG 56 HB2 -0.92 0.25 0.12 -0.04 1.90 1.31 3hxvA1 ARG 56 HB3 -1.21 -0.09 0.16 -0.04 1.80 0.62 3hxvA1 ARG 56 HG2 -0.45 -0.02 -0.10 -0.04 1.67 1.05 3hxvA1 ARG 56 HG3 -0.39 -0.00 -0.04 -0.04 1.67 1.19 3hxvA1 ARG 56 HD2 -0.13 -0.00 -0.02 -0.04 3.22 3.03 3hxvA1 ARG 56 HD3 -0.20 0.09 -0.21 -0.04 3.22 2.87 3hxvA1 ASN 57 H -0.27 0.11 0.15 -0.55 8.53 7.98 3hxvA1 ASN 57 HA -0.07 0.16 0.58 -0.75 4.76 4.67 3hxvA1 ASN 57 HB2 0.05 -0.04 0.10 -0.04 2.88 2.95 3hxvA1 ASN 57 HB3 0.04 0.03 0.12 -0.04 2.79 2.93 3hxvA1 ASN 57 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3hxvA1 ASN 57 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 3hxvA1 TYR 58 H -0.70 -0.01 -0.26 -0.55 8.29 6.77 3hxvA1 TYR 58 HA 0.02 0.23 0.89 -0.75 4.56 4.95 3hxvA1 TYR 58 HB2 0.05 0.05 0.14 -0.04 3.06 3.25 3hxvA1 TYR 58 HB3 0.04 0.06 0.05 -0.04 2.98 3.09 3hxvA1 TYR 58 HD2 0.12 0.01 -0.20 -0.04 7.15 7.03 3hxvA1 TYR 58 HE2 0.11 0.00 -0.06 -0.04 6.85 6.86 3hxvA1 SER 59 H 0.12 0.19 0.18 -0.55 8.46 8.41 3hxvA1 SER 59 HA 0.18 0.23 0.87 -0.75 4.49 5.02 3hxvA1 SER 59 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 3hxvA1 SER 59 HB3 0.03 0.08 -0.01 -0.04 3.93 3.99 3hxvA1 ARG 60 H 0.15 0.17 0.09 -0.55 8.46 8.31 3hxvA1 ARG 60 HA -0.32 0.23 0.77 -0.75 4.34 4.27 3hxvA1 ARG 60 HB2 -0.60 0.05 0.11 -0.04 1.90 1.42 3hxvA1 ARG 60 HB3 -0.19 -0.04 0.06 -0.04 1.80 1.59 3hxvA1 ARG 60 HG2 -0.10 -0.14 0.00 -0.04 1.67 1.40 3hxvA1 ARG 60 HG3 -0.24 0.02 0.05 -0.04 1.67 1.46 3hxvA1 ARG 60 HD2 -0.24 0.16 -0.19 -0.04 3.22 2.91 3hxvA1 ARG 60 HD3 -1.00 0.01 -0.17 -0.04 3.22 2.02 3hxvA1 ALA 61 H -0.05 0.50 0.37 -0.55 8.40 8.67 3hxvA1 ALA 61 HA 0.01 0.20 0.92 -0.75 4.34 4.72 3hxvA1 ALA 61 HB3 -0.02 -0.01 -0.12 -0.04 1.41 1.22 3hxvA1 THR 62 H 0.12 0.69 0.28 -0.55 8.28 8.82 3hxvA1 THR 62 HA 0.09 0.22 0.83 -0.75 4.39 4.77 3hxvA1 THR 62 HB -0.13 -0.02 -0.15 -0.04 4.32 3.97 3hxvA1 THR 62 HG23 0.12 -0.00 -0.21 -0.04 1.22 1.08 3hxvA1 THR 63 H 0.28 0.47 0.34 -0.55 8.28 8.82 3hxvA1 THR 63 HA 0.17 0.23 0.84 -0.75 4.39 4.88 3hxvA1 THR 63 HB 0.16 0.03 -0.07 -0.04 4.32 4.40 3hxvA1 THR 63 HG23 0.40 0.02 -0.29 -0.04 1.22 1.32 3hxvA1 SER 64 H 0.07 0.24 0.13 -0.55 8.46 8.35 3hxvA1 SER 64 HA -0.10 0.22 0.80 -0.75 4.49 4.66 3hxvA1 SER 64 HB2 -0.02 0.06 0.08 -0.04 3.95 4.03 3hxvA1 SER 64 HB3 -0.01 -0.01 0.20 -0.04 3.93 4.07 3hxvA1 GLN 65 H -0.09 0.65 0.15 -0.55 8.47 8.64 3hxvA1 GLN 65 HA -0.07 0.09 0.57 -0.75 4.36 4.21 3hxvA1 GLN 65 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 3hxvA1 GLN 65 HB3 -0.07 -0.07 0.10 -0.04 2.02 1.94 3hxvA1 GLN 65 HG2 -0.04 -0.04 -0.36 -0.04 2.40 1.92 3hxvA1 GLN 65 HG3 -0.15 0.17 -0.60 -0.04 2.39 1.76 3hxvA1 GLN 65 HE21 -0.05 0.26 -0.02 -0.04 6.97 7.13 3hxvA1 GLN 65 HE22 -0.11 0.61 -0.00 -0.04 7.69 8.15 3hxvA1 ARG 66 H -0.15 0.19 0.20 -0.55 8.46 8.15 3hxvA1 ARG 66 HA -0.60 0.10 0.78 -0.75 4.34 3.87 3hxvA1 ARG 66 HB2 -0.54 0.01 -0.00 -0.04 1.90 1.32 3hxvA1 ARG 66 HB3 -0.27 0.00 0.09 -0.04 1.80 1.58 3hxvA1 ARG 66 HG2 -0.06 0.06 0.10 -0.04 1.67 1.73 3hxvA1 ARG 66 HG3 -0.09 -0.01 -0.06 -0.04 1.67 1.46 3hxvA1 ARG 66 HD2 0.15 -0.03 -0.07 -0.04 3.22 3.22 3hxvA1 ARG 66 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 3hxvA1 CYS 67 H -0.94 0.64 0.38 -0.55 8.50 8.03 3hxvA1 CYS 67 HA -0.28 0.28 0.83 -0.75 4.58 4.66 3hxvA1 CYS 67 HB2 -1.55 -0.05 -0.07 -0.04 2.97 1.26 3hxvA1 CYS 67 HB3 -0.39 0.07 -0.15 -0.04 2.97 2.45 3hxvA1 VAL 68 H -0.04 0.73 0.23 -0.55 8.24 8.62 3hxvA1 VAL 68 HA 0.05 0.32 0.75 -0.75 4.13 4.50 3hxvA1 VAL 68 HB -0.02 0.01 0.06 -0.04 2.12 2.13 3hxvA1 VAL 68 HG13 0.03 -0.06 -0.24 -0.04 0.97 0.66 3hxvA1 VAL 68 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.76 3hxvA1 ARG 69 H 0.24 0.64 0.12 -0.55 8.46 8.90 3hxvA1 ARG 69 HA 0.23 0.30 1.07 -0.75 4.34 5.19 3hxvA1 ARG 69 HB2 0.32 0.07 0.18 -0.04 1.90 2.43 3hxvA1 ARG 69 HB3 0.25 -0.12 -0.08 -0.04 1.80 1.81 3hxvA1 ARG 69 HG2 0.29 0.10 0.05 -0.04 1.67 2.08 3hxvA1 ARG 69 HG3 0.41 -0.04 -0.24 -0.04 1.67 1.76 3hxvA1 ARG 69 HD2 0.34 -0.04 -0.06 -0.04 3.22 3.42 3hxvA1 ARG 69 HD3 0.28 -0.09 -0.09 -0.04 3.22 3.28 3hxvA1 ALA 70 H 0.23 0.29 0.03 -0.55 8.40 8.40 3hxvA1 ALA 70 HA 0.12 -0.04 0.82 -0.75 4.34 4.49 3hxvA1 ALA 70 HB3 0.14 0.02 -0.05 -0.04 1.41 1.47 3hxvA1 GLY 71 H 0.14 0.42 0.14 -0.55 8.43 8.60 3hxvA1 GLY 71 HA2 0.06 0.07 0.27 -0.51 4.01 3.90 3hxvA1 GLY 71 HA3 0.07 0.06 0.42 -0.51 4.01 4.05 3hxvA1 GLY 72 H 0.00 0.11 0.10 -0.55 8.43 8.10 3hxvA1 GLY 72 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 3hxvA1 GLY 72 HA3 -0.01 0.02 0.57 -0.51 4.01 4.08 3hxvA1 LYS 73 H -0.04 0.14 0.24 -0.55 8.42 8.20 3hxvA1 LYS 73 HA -0.16 0.06 0.27 -0.75 4.32 3.73 3hxvA1 LYS 73 HB2 -0.17 -0.13 0.20 -0.04 1.87 1.73 3hxvA1 LYS 73 HB3 -0.24 0.09 0.18 -0.04 1.79 1.78 3hxvA1 LYS 73 HG2 -0.50 0.16 -0.33 -0.04 1.46 0.75 3hxvA1 LYS 73 HG3 -0.90 0.01 -0.22 -0.04 1.46 0.31 3hxvA1 LYS 73 HD2 -0.21 0.00 -0.03 -0.04 1.69 1.40 3hxvA1 LYS 73 HD3 -0.18 -0.17 -0.15 -0.04 1.68 1.14 3hxvA1 LYS 73 HE2 -0.23 0.07 -0.33 -0.04 2.99 2.46 3hxvA1 LYS 73 HE3 -0.25 0.00 -0.13 -0.04 2.99 2.58 3hxvA1 HIS 74 H 0.06 0.15 -0.06 -0.55 8.41 8.01 3hxvA1 HIS 74 HA 0.07 0.17 0.85 -0.75 4.63 4.97 3hxvA1 HIS 74 HB2 0.16 -0.01 0.19 -0.04 3.26 3.56 3hxvA1 HIS 74 HB3 0.17 -0.00 0.00 -0.04 3.20 3.33 3hxvA1 HIS 74 HD2 0.06 -0.01 0.04 -0.04 6.97 7.01 3hxvA1 HIS 74 HE1 -0.28 -0.05 -0.03 -0.04 7.75 7.36 3hxvA1 ASN 75 H 0.11 0.31 -0.05 -0.55 8.53 8.35 3hxvA1 ASN 75 HA 0.14 0.00 0.49 -0.75 4.76 4.63 3hxvA1 ASN 75 HB2 0.06 0.04 -0.48 -0.04 2.88 2.47 3hxvA1 ASN 75 HB3 0.05 0.10 -0.06 -0.04 2.79 2.83 3hxvA1 ASN 75 HD21 0.04 0.02 -0.19 -0.04 7.03 6.85 3hxvA1 ASN 75 HD22 0.04 0.05 -0.17 -0.04 7.74 7.61 3hxvA1 ASP 76 H 0.14 0.78 0.13 -0.55 8.40 8.90 3hxvA1 ASP 76 HA -0.00 0.20 0.87 -0.75 4.63 4.94 3hxvA1 ASP 76 HB2 0.15 0.25 0.11 -0.04 2.71 3.18 3hxvA1 ASP 76 HB3 0.05 -0.10 0.09 -0.04 2.70 2.70 3hxvA1 LEU 77 H 0.08 0.10 -0.10 -0.55 8.37 7.91 3hxvA1 LEU 77 HA 0.13 0.04 0.32 -0.75 4.35 4.09 3hxvA1 LEU 77 HB2 0.07 -0.00 0.14 -0.04 1.64 1.81 3hxvA1 LEU 77 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 3hxvA1 LEU 77 HG 0.08 0.06 -0.27 -0.04 1.64 1.46 3hxvA1 LEU 77 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 3hxvA1 LEU 77 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 3hxvA1 GLU 78 H 0.03 0.11 -0.28 -0.55 8.60 7.92 3hxvA1 GLU 78 HA 0.09 0.15 0.33 -0.75 4.29 4.10 3hxvA1 GLU 78 HB2 -0.02 0.03 -0.05 -0.04 2.09 2.00 3hxvA1 GLU 78 HB3 -0.03 0.07 0.06 -0.04 1.99 2.04 3hxvA1 GLU 78 HG2 0.02 -0.08 -0.05 -0.04 2.34 2.19 3hxvA1 GLU 78 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.28 3hxvA1 ASN 79 H 0.01 0.26 -0.56 -0.55 8.53 7.69 3hxvA1 ASN 79 HA 0.02 0.15 0.65 -0.75 4.76 4.83 3hxvA1 ASN 79 HB2 -0.22 0.18 0.03 -0.04 2.88 2.83 3hxvA1 ASN 79 HB3 -0.25 -0.11 -0.01 -0.04 2.79 2.38 3hxvA1 ASN 79 HD21 -0.30 0.03 -0.04 -0.04 7.03 6.68 3hxvA1 ASN 79 HD22 -0.58 -0.02 0.00 -0.04 7.74 7.10 3hxvA1 VAL 80 H 0.14 0.34 -0.21 -0.55 8.24 7.96 3hxvA1 VAL 80 HA 0.15 0.07 0.33 -0.75 4.13 3.93 3hxvA1 VAL 80 HB 0.19 0.14 0.14 -0.04 2.12 2.54 3hxvA1 VAL 80 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.93 3hxvA1 VAL 80 HG23 0.24 0.02 -0.15 -0.04 0.95 1.02 3hxvA1 GLY 81 H -0.01 0.18 0.21 -0.55 8.43 8.26 3hxvA1 GLY 81 HA2 -0.30 -0.03 0.37 -0.51 4.01 3.54 3hxvA1 GLY 81 HA3 -0.31 0.12 0.59 -0.51 4.01 3.90 3hxvA1 TYR 82 H 0.12 0.47 -0.35 -0.55 8.29 7.98 3hxvA1 TYR 82 HA -0.03 0.18 0.92 -0.75 4.56 4.88 3hxvA1 TYR 82 HB2 -0.00 0.09 0.02 -0.04 3.06 3.13 3hxvA1 TYR 82 HB3 -0.01 -0.06 0.08 -0.04 2.98 2.95 3hxvA1 TYR 82 HD2 -0.01 0.04 -0.15 -0.04 7.15 6.98 3hxvA1 TYR 82 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 3hxvA1 THR 83 H 0.12 0.16 0.17 -0.55 8.28 8.19 3hxvA1 THR 83 HA 0.09 0.28 0.81 -0.75 4.39 4.82 3hxvA1 THR 83 HB 0.12 0.01 0.17 -0.04 4.32 4.58 3hxvA1 THR 83 HG23 0.22 0.07 -0.12 -0.04 1.22 1.35 3hxvA1 ALA 84 H 0.03 0.25 0.16 -0.55 8.40 8.29 3hxvA1 ALA 84 HA 0.11 0.13 0.61 -0.75 4.34 4.44 3hxvA1 ALA 84 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 3hxvA1 ARG 85 H -0.07 -0.00 -0.31 -0.55 8.46 7.53 3hxvA1 ARG 85 HA -0.29 0.17 0.85 -0.75 4.34 4.32 3hxvA1 ARG 85 HB2 -0.27 0.02 0.07 -0.04 1.90 1.68 3hxvA1 ARG 85 HB3 -0.16 0.06 -0.09 -0.04 1.80 1.56 3hxvA1 ARG 85 HG2 -0.23 -0.09 -0.02 -0.04 1.67 1.29 3hxvA1 ARG 85 HG3 -0.88 0.00 -0.26 -0.04 1.67 0.49 3hxvA1 ARG 85 HD2 -0.17 -0.04 -0.01 -0.04 3.22 2.96 3hxvA1 ARG 85 HD3 -0.07 0.07 -0.04 -0.04 3.22 3.14 3hxvA1 HIS 86 H -0.06 0.07 -0.10 -0.55 8.41 7.78 3hxvA1 HIS 86 HA -0.24 0.19 0.80 -0.75 4.63 4.62 3hxvA1 HIS 86 HB2 0.00 -0.02 -0.07 -0.04 3.26 3.13 3hxvA1 HIS 86 HB3 0.00 0.10 -0.15 -0.04 3.20 3.11 3hxvA1 HIS 86 HD2 -0.05 0.02 -0.04 -0.04 6.97 6.86 3hxvA1 HIS 86 HE1 0.03 0.09 -0.04 -0.04 7.75 7.78 3hxvA1 HIS 87 H -0.07 0.22 0.10 -0.55 8.41 8.11 3hxvA1 HIS 87 HA 0.19 0.16 0.79 -0.75 4.63 5.02 3hxvA1 HIS 87 HB2 0.21 -0.01 -0.29 -0.04 3.26 3.14 3hxvA1 HIS 87 HB3 0.29 0.00 0.06 -0.04 3.20 3.51 3hxvA1 HIS 87 HD2 0.06 -0.09 -0.04 -0.04 6.97 6.86 3hxvA1 HIS 87 HE1 -1.72 -0.02 -0.21 -0.04 7.75 5.76 3hxvA1 THR 88 H 0.36 0.12 0.07 -0.55 8.28 8.28 3hxvA1 THR 88 HA 0.25 0.21 0.75 -0.75 4.39 4.84 3hxvA1 THR 88 HB 0.16 -0.03 -0.06 -0.04 4.32 4.35 3hxvA1 THR 88 HG23 0.14 0.02 -0.02 -0.04 1.22 1.31 3hxvA1 PHE 89 H 0.40 0.08 0.11 -0.55 8.34 8.38 3hxvA1 PHE 89 HA 0.05 0.47 0.90 -0.75 4.62 5.29 3hxvA1 PHE 89 HB2 0.03 -0.06 -0.07 -0.04 3.15 3.01 3hxvA1 PHE 89 HB3 0.08 -0.04 0.07 -0.04 3.06 3.13 3hxvA1 PHE 89 HD2 -0.11 -0.04 -0.27 -0.04 7.28 6.83 3hxvA1 PHE 89 HE2 -0.52 -0.03 -0.13 -0.04 7.38 6.66 3hxvA1 PHE 89 HZ -1.23 0.03 -0.08 -0.04 7.32 6.00 3hxvA1 PHE 90 H -0.72 0.66 0.33 -0.55 8.34 8.06 3hxvA1 PHE 90 HA -0.13 0.07 0.43 -0.75 4.62 4.23 3hxvA1 PHE 90 HB2 0.03 -0.13 0.12 -0.04 3.15 3.13 3hxvA1 PHE 90 HB3 0.18 0.08 -0.20 -0.04 3.06 3.08 3hxvA1 PHE 90 HD2 -0.03 0.04 -0.40 -0.04 7.28 6.85 3hxvA1 PHE 90 HE2 -0.03 -0.01 -0.19 -0.04 7.38 7.12 3hxvA1 PHE 90 HZ -0.01 0.09 -0.10 -0.04 7.32 7.26 3hxvA1 GLU 91 H -0.01 0.07 0.18 -0.55 8.60 8.30 3hxvA1 GLU 91 HA -0.42 0.42 0.98 -0.75 4.29 4.52 3hxvA1 GLU 91 HB2 -0.11 -0.11 0.12 -0.04 2.09 1.96 3hxvA1 GLU 91 HB3 -0.16 0.02 -0.14 -0.04 1.99 1.67 3hxvA1 GLU 91 HG2 -0.24 0.08 -0.25 -0.04 2.34 1.89 3hxvA1 GLU 91 HG3 -0.21 -0.05 -0.18 -0.04 2.34 1.86 3hxvA1 MET 92 H -0.27 0.73 0.25 -0.55 8.47 8.62 3hxvA1 MET 92 HA -0.07 0.21 0.92 -0.75 4.52 4.82 3hxvA1 MET 92 HB2 -0.07 0.07 -0.09 -0.04 2.15 2.01 3hxvA1 MET 92 HB3 -0.13 -0.08 0.12 -0.04 2.03 1.90 3hxvA1 MET 92 HG2 -0.10 0.06 -0.20 -0.04 2.63 2.35 3hxvA1 MET 92 HG3 -0.03 0.04 -0.16 -0.04 2.56 2.37 3hxvA1 MET 92 HE3 0.15 0.06 -0.04 -0.04 2.10 2.22 3hxvA1 LEU 93 H -0.38 0.86 0.39 -0.55 8.37 8.68 3hxvA1 LEU 93 HA -0.51 0.17 0.88 -0.75 4.35 4.14 3hxvA1 LEU 93 HB2 -1.18 -0.03 0.22 -0.04 1.64 0.60 3hxvA1 LEU 93 HB3 -2.77 0.06 0.05 -0.04 1.64 -1.06 3hxvA1 LEU 93 HG -0.43 -0.05 0.04 -0.04 1.64 1.16 3hxvA1 LEU 93 HD13 -0.43 0.01 -0.07 -0.04 0.93 0.40 3hxvA1 LEU 93 HD23 -0.32 -0.01 0.01 -0.04 0.89 0.54 3hxvA1 GLY 94 H -0.10 0.66 0.45 -0.55 8.43 8.90 3hxvA1 GLY 94 HA2 -0.17 0.15 0.94 -0.51 4.01 4.42 3hxvA1 GLY 94 HA3 -0.26 0.01 0.31 -0.51 4.01 3.56 3hxvA1 ASN 95 H -0.37 0.16 0.20 -0.55 8.53 7.97 3hxvA1 ASN 95 HA -0.59 0.32 0.85 -0.75 4.76 4.59 3hxvA1 ASN 95 HB2 -0.90 0.07 0.08 -0.04 2.88 2.09 3hxvA1 ASN 95 HB3 -2.24 0.02 0.04 -0.04 2.79 0.56 3hxvA1 ASN 95 HD21 0.16 -0.03 -0.12 -0.04 7.03 7.01 3hxvA1 ASN 95 HD22 0.14 0.05 -0.23 -0.04 7.74 7.66 3hxvA1 PHE 96 H -0.10 0.61 0.33 -0.55 8.34 8.63 3hxvA1 PHE 96 HA -0.12 0.28 1.00 -0.75 4.62 5.03 3hxvA1 PHE 96 HB2 -0.75 -0.08 -0.00 -0.04 3.15 2.28 3hxvA1 PHE 96 HB3 -0.56 0.08 0.00 -0.04 3.06 2.54 3hxvA1 PHE 96 HD2 0.08 0.06 -0.21 -0.04 7.28 7.16 3hxvA1 PHE 96 HE2 0.17 -0.07 -0.21 -0.04 7.38 7.22 3hxvA1 PHE 96 HZ 0.16 -0.13 -0.22 -0.04 7.32 7.09 3hxvA1 SER 97 H -0.15 0.54 0.37 -0.55 8.46 8.68 3hxvA1 SER 97 HA -0.52 0.26 1.10 -0.75 4.49 4.58 3hxvA1 SER 97 HB2 -1.56 0.00 0.07 -0.04 3.95 2.42 3hxvA1 SER 97 HB3 -0.40 -0.07 0.27 -0.04 3.93 3.70 3hxvA1 PHE 98 H -0.33 0.89 0.20 -0.55 8.34 8.55 3hxvA1 PHE 98 HA -0.16 0.12 0.84 -0.75 4.62 4.67 3hxvA1 PHE 98 HB2 -0.15 0.04 0.24 -0.04 3.15 3.24 3hxvA1 PHE 98 HB3 -0.21 0.07 0.06 -0.04 3.06 2.94 3hxvA1 PHE 98 HD2 -0.48 0.07 -0.23 -0.04 7.28 6.60 3hxvA1 PHE 98 HE2 -0.63 -0.02 -0.19 -0.04 7.38 6.51 3hxvA1 PHE 98 HZ -1.75 -0.03 -0.15 -0.04 7.32 5.34 3hxvA1 GLY 99 H 0.03 0.23 0.02 -0.55 8.43 8.17 3hxvA1 GLY 99 HA2 -0.04 0.17 0.25 -0.51 4.01 3.88 3hxvA1 GLY 99 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 3hxvA1 ASP 100 H -0.11 -0.05 -0.33 -0.55 8.40 7.36 3hxvA1 ASP 100 HA -0.00 0.21 0.74 -0.75 4.63 4.81 3hxvA1 ASP 100 HB2 -0.08 0.20 -0.03 -0.04 2.71 2.76 3hxvA1 ASP 100 HB3 -0.25 -0.22 0.21 -0.04 2.70 2.39 3hxvA1 TYR 101 H -0.30 0.06 0.11 -0.55 8.29 7.61 3hxvA1 TYR 101 HA 0.07 0.21 0.78 -0.75 4.56 4.87 3hxvA1 TYR 101 HB2 0.05 -0.17 0.08 -0.04 3.06 2.98 3hxvA1 TYR 101 HB3 0.07 0.09 0.03 -0.04 2.98 3.13 3hxvA1 TYR 101 HD2 0.12 0.05 -0.15 -0.04 7.15 7.12 3hxvA1 TYR 101 HE2 0.11 0.03 -0.11 -0.04 6.85 6.84 3hxvA1 PHE 102 H 0.30 0.01 -0.00 -0.55 8.34 8.10 3hxvA1 PHE 102 HA 0.06 0.28 0.74 -0.75 4.62 4.95 3hxvA1 PHE 102 HB2 -0.00 0.17 -0.29 -0.04 3.15 2.98 3hxvA1 PHE 102 HB3 -0.04 -0.12 0.09 -0.04 3.06 2.95 3hxvA1 PHE 102 HD2 -0.03 0.02 -0.06 -0.04 7.28 7.17 3hxvA1 PHE 102 HE2 0.01 0.11 -0.03 -0.04 7.38 7.43 3hxvA1 PHE 102 HZ 0.00 0.05 -0.05 -0.04 7.32 7.28 3hxvA1 LYS 103 H -0.48 0.21 0.08 -0.55 8.42 7.68 3hxvA1 LYS 103 HA -0.60 0.11 0.07 -0.75 4.32 3.15 3hxvA1 LYS 103 HB2 -0.49 -0.02 0.11 -0.04 1.87 1.44 3hxvA1 LYS 103 HB3 -0.70 0.03 -0.08 -0.04 1.79 1.01 3hxvA1 LYS 103 HG2 -2.73 0.05 -0.01 -0.04 1.46 -1.27 3hxvA1 LYS 103 HG3 -1.65 0.04 0.05 -0.04 1.46 -0.14 3hxvA1 LYS 103 HD2 -0.45 -0.00 -0.04 -0.04 1.69 1.16 3hxvA1 LYS 103 HD3 -0.85 -0.05 -0.06 -0.04 1.68 0.68 3hxvA1 LYS 103 HE2 -0.75 0.04 0.00 -0.04 2.99 2.25 3hxvA1 LYS 103 HE3 -0.38 0.08 0.01 -0.04 2.99 2.66 3hxvA1 LEU 104 H -0.17 0.11 -0.03 -0.55 8.37 7.73 3hxvA1 LEU 104 HA -0.27 0.09 0.32 -0.75 4.35 3.74 3hxvA1 LEU 104 HB2 -0.16 0.03 0.08 -0.04 1.64 1.55 3hxvA1 LEU 104 HB3 -0.12 -0.04 0.09 -0.04 1.64 1.53 3hxvA1 LEU 104 HG -0.17 0.03 -0.23 -0.04 1.64 1.22 3hxvA1 LEU 104 HD13 -0.22 0.00 0.00 -0.04 0.93 0.67 3hxvA1 LEU 104 HD23 -0.11 0.03 -0.03 -0.04 0.89 0.74 3hxvA1 ASP 105 H -0.10 0.04 -0.18 -0.55 8.40 7.62 3hxvA1 ASP 105 HA -0.41 0.11 0.38 -0.75 4.63 3.95 3hxvA1 ASP 105 HB2 -0.09 -0.09 0.04 -0.04 2.71 2.53 3hxvA1 ASP 105 HB3 -0.72 0.08 -0.03 -0.04 2.70 1.99 3hxvA1 ALA 106 H 0.07 0.48 -0.25 -0.55 8.40 8.15 3hxvA1 ALA 106 HA 0.28 0.04 0.39 -0.75 4.34 4.29 3hxvA1 ALA 106 HB3 0.23 0.02 -0.05 -0.04 1.41 1.56 3hxvA1 ILE 107 H -0.16 0.52 -0.15 -0.55 8.25 7.91 3hxvA1 ILE 107 HA -0.28 0.01 0.41 -0.75 4.18 3.56 3hxvA1 ILE 107 HB -0.51 0.11 0.13 -0.04 1.89 1.57 3hxvA1 ILE 107 HG12 -0.42 -0.01 -0.02 -0.04 1.49 0.99 3hxvA1 ILE 107 HG13 -0.12 0.02 0.01 -0.04 1.21 1.08 3hxvA1 ILE 107 HG23 -1.55 -0.01 -0.19 -0.04 0.93 -0.85 3hxvA1 ILE 107 HD13 -0.63 -0.03 -0.05 -0.04 0.88 0.14 3hxvA1 LEU 108 H -0.28 0.60 -0.08 -0.55 8.37 8.06 3hxvA1 LEU 108 HA -0.08 0.03 0.36 -0.75 4.35 3.91 3hxvA1 LEU 108 HB2 -0.36 0.02 0.09 -0.04 1.64 1.34 3hxvA1 LEU 108 HB3 -0.16 -0.00 -0.03 -0.04 1.64 1.40 3hxvA1 LEU 108 HG -0.25 0.18 -0.01 -0.04 1.64 1.52 3hxvA1 LEU 108 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.58 3hxvA1 LEU 108 HD23 -0.15 -0.00 -0.10 -0.04 0.89 0.59 3hxvA1 PHE 109 H -0.20 0.64 -0.17 -0.55 8.34 8.06 3hxvA1 PHE 109 HA 0.03 0.03 0.38 -0.75 4.62 4.31 3hxvA1 PHE 109 HB2 0.04 0.10 0.13 -0.04 3.15 3.38 3hxvA1 PHE 109 HB3 0.23 -0.05 -0.09 -0.04 3.06 3.11 3hxvA1 PHE 109 HD2 -0.16 -0.05 -0.07 -0.04 7.28 6.96 3hxvA1 PHE 109 HE2 -0.71 -0.03 -0.06 -0.04 7.38 6.54 3hxvA1 PHE 109 HZ -0.19 0.04 -0.01 -0.04 7.32 7.11 3hxvA1 ALA 110 H -0.05 0.46 -0.24 -0.55 8.40 8.02 3hxvA1 ALA 110 HA -0.42 -0.00 0.35 -0.75 4.34 3.52 3hxvA1 ALA 110 HB3 -0.86 0.01 0.04 -0.04 1.41 0.56 3hxvA1 TRP 111 H 0.18 0.64 -0.07 -0.55 7.97 8.17 3hxvA1 TRP 111 HA 0.12 0.00 0.36 -0.75 4.62 4.35 3hxvA1 TRP 111 HB2 0.12 0.01 0.06 -0.04 3.23 3.38 3hxvA1 TRP 111 HB3 -0.01 0.07 0.05 -0.04 3.23 3.30 3hxvA1 TRP 111 HD1 0.05 0.02 -0.13 -0.04 7.22 7.11 3hxvA1 TRP 111 HE1 0.07 0.06 -0.07 -0.04 10.20 10.22 3hxvA1 TRP 111 HE3 0.33 -0.05 -0.07 -0.04 7.59 7.76 3hxvA1 TRP 111 HZ2 0.06 0.02 -0.06 -0.04 7.44 7.41 3hxvA1 TRP 111 HZ3 0.02 -0.00 -0.10 -0.04 7.13 7.01 3hxvA1 TRP 111 HH2 0.02 0.15 0.00 -0.04 7.19 7.32 3hxvA1 LEU 112 H 0.11 0.62 -0.27 -0.55 8.37 8.28 3hxvA1 LEU 112 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 3hxvA1 LEU 112 HB2 0.11 0.10 0.10 -0.04 1.64 1.91 3hxvA1 LEU 112 HB3 0.11 0.08 0.13 -0.04 1.64 1.93 3hxvA1 LEU 112 HG 0.18 -0.05 -0.15 -0.04 1.64 1.58 3hxvA1 LEU 112 HD13 0.14 -0.01 0.01 -0.04 0.93 1.02 3hxvA1 LEU 112 HD23 0.22 0.00 -0.05 -0.04 0.89 1.02 3hxvA1 LEU 113 H -0.46 0.62 -0.04 -0.55 8.37 7.94 3hxvA1 LEU 113 HA -1.14 0.00 0.41 -0.75 4.35 2.87 3hxvA1 LEU 113 HB2 -2.25 0.02 0.09 -0.04 1.64 -0.54 3hxvA1 LEU 113 HB3 -0.36 0.08 0.12 -0.04 1.64 1.43 3hxvA1 LEU 113 HG -0.90 0.00 -0.26 -0.04 1.64 0.44 3hxvA1 LEU 113 HD13 -1.49 -0.02 0.01 -0.04 0.93 -0.61 3hxvA1 LEU 113 HD23 -0.43 -0.02 -0.05 -0.04 0.89 0.36 3hxvA1 LEU 114 H -0.10 0.50 -0.26 -0.55 8.37 7.97 3hxvA1 LEU 114 HA 0.15 0.01 0.35 -0.75 4.35 4.10 3hxvA1 LEU 114 HB2 -0.09 0.11 0.09 -0.04 1.64 1.71 3hxvA1 LEU 114 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.47 3hxvA1 LEU 114 HG 0.50 0.16 0.01 -0.04 1.64 2.27 3hxvA1 LEU 114 HD13 0.37 -0.03 -0.10 -0.04 0.93 1.13 3hxvA1 LEU 114 HD23 0.35 -0.03 -0.07 -0.04 0.89 1.10 3hxvA1 THR 115 H -0.31 0.50 -0.09 -0.55 8.28 7.82 3hxvA1 THR 115 HA -0.19 0.18 0.85 -0.75 4.39 4.48 3hxvA1 THR 115 HB -0.44 -0.02 0.07 -0.04 4.32 3.88 3hxvA1 THR 115 HG23 -1.33 -0.01 -0.15 -0.04 1.22 -0.31 3hxvA1 SER 116 H -0.05 0.50 0.05 -0.55 8.46 8.41 3hxvA1 SER 116 HA 0.02 0.07 0.51 -0.75 4.49 4.34 3hxvA1 SER 116 HB2 0.15 0.04 0.16 -0.04 3.95 4.26 3hxvA1 SER 116 HB3 0.35 0.11 0.14 -0.04 3.93 4.48 3hxvA1 GLU 117 H 0.02 0.15 0.20 -0.55 8.60 8.42 3hxvA1 GLU 117 HA 0.01 0.17 0.41 -0.75 4.29 4.12 3hxvA1 GLU 117 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 3hxvA1 GLU 117 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 3hxvA1 GLU 117 HG2 0.01 -0.10 0.09 -0.04 2.34 2.29 3hxvA1 GLU 117 HG3 -0.03 0.05 -0.24 -0.04 2.34 2.08 3hxvA1 LYS 118 H -0.01 -0.05 -0.37 -0.55 8.42 7.43 3hxvA1 LYS 118 HA -0.23 0.14 0.52 -0.75 4.32 4.00 3hxvA1 LYS 118 HB2 -0.23 -0.03 -0.05 -0.04 1.87 1.53 3hxvA1 LYS 118 HB3 -0.52 0.02 0.05 -0.04 1.79 1.30 3hxvA1 LYS 118 HG2 -0.12 0.04 -0.04 -0.04 1.46 1.31 3hxvA1 LYS 118 HG3 -0.04 -0.09 -0.02 -0.04 1.46 1.27 3hxvA1 LYS 118 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 3hxvA1 LYS 118 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.56 3hxvA1 LYS 118 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3hxvA1 LYS 118 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3hxvA1 TRP 119 H 0.07 0.28 -0.50 -0.55 7.97 7.27 3hxvA1 TRP 119 HA -0.05 0.17 0.86 -0.75 4.62 4.85 3hxvA1 TRP 119 HB2 -0.22 0.07 0.19 -0.04 3.23 3.23 3hxvA1 TRP 119 HB3 -0.47 0.01 0.23 -0.04 3.23 2.96 3hxvA1 TRP 119 HD1 -0.00 -0.05 -0.15 -0.04 7.22 6.98 3hxvA1 TRP 119 HE1 0.11 -0.02 -0.11 -0.04 10.20 10.14 3hxvA1 TRP 119 HE3 -0.18 0.01 -0.00 -0.04 7.59 7.38 3hxvA1 TRP 119 HZ2 -0.02 -0.00 -0.05 -0.04 7.44 7.33 3hxvA1 TRP 119 HZ3 0.02 -0.03 -0.01 -0.04 7.13 7.07 3hxvA1 TRP 119 HH2 0.00 -0.01 -0.11 -0.04 7.19 7.03 3hxvA1 PHE 120 H 0.10 0.60 0.22 -0.55 8.34 8.69 3hxvA1 PHE 120 HA 0.04 0.04 0.37 -0.75 4.62 4.32 3hxvA1 PHE 120 HB2 -0.02 0.12 0.24 -0.04 3.15 3.44 3hxvA1 PHE 120 HB3 -0.04 -0.04 0.08 -0.04 3.06 3.01 3hxvA1 PHE 120 HD2 0.02 0.03 -0.15 -0.04 7.28 7.14 3hxvA1 PHE 120 HE2 0.03 -0.06 -0.08 -0.04 7.38 7.22 3hxvA1 PHE 120 HZ 0.05 -0.03 -0.06 -0.04 7.32 7.24 3hxvA1 ALA 121 H 0.11 0.06 -0.45 -0.55 8.40 7.57 3hxvA1 ALA 121 HA 0.01 0.04 -0.15 -0.75 4.34 3.49 3hxvA1 ALA 121 HB3 0.04 0.01 -0.15 -0.04 1.41 1.27 3hxvA1 LEU 122 H 0.01 0.63 -0.00 -0.55 8.37 8.46 3hxvA1 LEU 122 HA 0.02 0.12 0.50 -0.75 4.35 4.23 3hxvA1 LEU 122 HB2 -0.04 -0.08 -0.13 -0.04 1.64 1.35 3hxvA1 LEU 122 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.57 3hxvA1 LEU 122 HG 0.04 0.12 0.01 -0.04 1.64 1.76 3hxvA1 LEU 122 HD13 -0.08 -0.05 -0.07 -0.04 0.93 0.69 3hxvA1 LEU 122 HD23 -0.16 0.02 -0.08 -0.04 0.89 0.63 3hxvA1 PRO 123 HA 0.04 0.05 0.54 -0.51 4.44 4.57 3hxvA1 PRO 123 HB2 0.07 -0.12 0.06 -0.04 2.28 2.25 3hxvA1 PRO 123 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 3hxvA1 PRO 123 HG2 0.24 -0.03 0.12 -0.04 2.03 2.32 3hxvA1 PRO 123 HG3 0.15 0.08 0.10 -0.04 2.03 2.33 3hxvA1 PRO 123 HD2 0.16 0.07 0.20 -0.04 3.68 4.07 3hxvA1 PRO 123 HD3 0.09 0.25 0.22 -0.04 3.65 4.17 3hxvA1 LYS 124 H 0.04 0.20 0.21 -0.55 8.42 8.32 3hxvA1 LYS 124 HA 0.04 0.08 0.27 -0.75 4.32 3.96 3hxvA1 LYS 124 HB2 0.14 -0.04 0.12 -0.04 1.87 2.04 3hxvA1 LYS 124 HB3 0.38 0.02 0.02 -0.04 1.79 2.16 3hxvA1 LYS 124 HG2 -0.17 -0.01 0.02 -0.04 1.46 1.25 3hxvA1 LYS 124 HG3 -0.03 0.11 0.12 -0.04 1.46 1.62 3hxvA1 LYS 124 HD2 0.17 -0.03 0.02 -0.04 1.69 1.82 3hxvA1 LYS 124 HD3 0.51 0.02 -0.02 -0.04 1.68 2.14 3hxvA1 LYS 124 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 3hxvA1 LYS 124 HE3 0.02 0.09 -0.00 -0.04 2.99 3.06 3hxvA1 GLU 125 H 0.07 0.05 -0.26 -0.55 8.60 7.91 3hxvA1 GLU 125 HA 0.01 0.10 0.34 -0.75 4.29 3.99 3hxvA1 GLU 125 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 3hxvA1 GLU 125 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 3hxvA1 GLU 125 HG2 0.03 0.08 -0.18 -0.04 2.34 2.23 3hxvA1 GLU 125 HG3 0.03 0.00 -0.05 -0.04 2.34 2.28 3hxvA1 ARG 126 H 0.07 0.42 -0.45 -0.55 8.46 7.95 3hxvA1 ARG 126 HA 0.07 0.13 0.77 -0.75 4.34 4.55 3hxvA1 ARG 126 HB2 -0.07 0.14 0.08 -0.04 1.90 2.01 3hxvA1 ARG 126 HB3 -0.54 -0.03 0.21 -0.04 1.80 1.40 3hxvA1 ARG 126 HG2 -0.07 -0.02 -0.03 -0.04 1.67 1.51 3hxvA1 ARG 126 HG3 -0.00 -0.13 -0.12 -0.04 1.67 1.38 3hxvA1 ARG 126 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.14 3hxvA1 ARG 126 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 3hxvA1 LEU 127 H 0.14 0.45 -0.20 -0.55 8.37 8.21 3hxvA1 LEU 127 HA 0.34 0.30 1.05 -0.75 4.35 5.29 3hxvA1 LEU 127 HB2 0.39 0.09 0.13 -0.04 1.64 2.20 3hxvA1 LEU 127 HB3 0.37 -0.06 0.00 -0.04 1.64 1.91 3hxvA1 LEU 127 HG 0.23 0.03 -0.19 -0.04 1.64 1.67 3hxvA1 LEU 127 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.60 3hxvA1 LEU 127 HD23 0.32 -0.00 -0.13 -0.04 0.89 1.04 3hxvA1 TRP 128 H 0.50 0.58 0.40 -0.55 7.97 8.90 3hxvA1 TRP 128 HA -0.07 0.25 0.92 -0.75 4.62 4.97 3hxvA1 TRP 128 HB2 0.08 -0.12 0.02 -0.04 3.23 3.17 3hxvA1 TRP 128 HB3 -0.10 0.03 0.05 -0.04 3.23 3.17 3hxvA1 TRP 128 HD1 0.10 0.10 -0.42 -0.04 7.22 6.96 3hxvA1 TRP 128 HE1 0.15 0.01 -0.11 -0.04 10.20 10.21 3hxvA1 TRP 128 HE3 -0.17 0.00 -0.02 -0.04 7.59 7.37 3hxvA1 TRP 128 HZ2 0.06 -0.02 -0.04 -0.04 7.44 7.39 3hxvA1 TRP 128 HZ3 -0.15 0.05 0.04 -0.04 7.13 7.03 3hxvA1 TRP 128 HH2 -0.09 -0.03 -0.01 -0.04 7.19 7.01 3hxvA1 VAL 129 H -0.08 0.73 0.41 -0.55 8.24 8.75 3hxvA1 VAL 129 HA -0.01 0.30 1.19 -0.75 4.13 4.86 3hxvA1 VAL 129 HB -0.92 0.00 0.07 -0.04 2.12 1.24 3hxvA1 VAL 129 HG13 -1.50 -0.01 -0.19 -0.04 0.97 -0.77 3hxvA1 VAL 129 HG23 -0.92 -0.02 -0.03 -0.04 0.95 -0.06 3hxvA1 THR 130 H 0.12 0.52 0.41 -0.55 8.28 8.78 3hxvA1 THR 130 HA 0.06 0.29 1.07 -0.75 4.39 5.06 3hxvA1 THR 130 HB 0.15 0.00 0.03 -0.04 4.32 4.46 3hxvA1 THR 130 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.98 3hxvA1 VAL 131 H 0.17 0.63 0.36 -0.55 8.24 8.85 3hxvA1 VAL 131 HA 0.28 0.20 0.94 -0.75 4.13 4.79 3hxvA1 VAL 131 HB 0.31 -0.01 0.11 -0.04 2.12 2.49 3hxvA1 VAL 131 HG13 0.36 -0.01 -0.31 -0.04 0.97 0.97 3hxvA1 VAL 131 HG23 0.30 0.01 -0.21 -0.04 0.95 1.00 3hxvA1 TYR 132 H 0.38 0.21 0.27 -0.55 8.29 8.61 3hxvA1 TYR 132 HA 0.17 0.23 0.78 -0.75 4.56 4.99 3hxvA1 TYR 132 HB2 0.25 0.21 0.37 -0.04 3.06 3.85 3hxvA1 TYR 132 HB3 0.23 -0.14 0.18 -0.04 2.98 3.20 3hxvA1 TYR 132 HD2 0.26 0.06 0.07 -0.04 7.15 7.49 3hxvA1 TYR 132 HE2 0.22 0.01 -0.16 -0.04 6.85 6.88 3hxvA1 GLU 133 H -0.09 0.49 0.20 -0.55 8.60 8.65 3hxvA1 GLU 133 HA 0.02 0.06 0.14 -0.75 4.29 3.76 3hxvA1 GLU 133 HB2 -0.05 -0.07 -0.34 -0.04 2.09 1.58 3hxvA1 GLU 133 HB3 -0.21 -0.06 0.02 -0.04 1.99 1.70 3hxvA1 GLU 133 HG2 -0.07 0.05 -0.21 -0.04 2.34 2.07 3hxvA1 GLU 133 HG3 -0.04 0.03 -0.07 -0.04 2.34 2.23 3hxvA1 SER 134 H -0.37 0.04 -0.23 -0.55 8.46 7.35 3hxvA1 SER 134 HA -0.04 0.18 0.54 -0.75 4.49 4.42 3hxvA1 SER 134 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 3hxvA1 SER 134 HB3 -0.13 0.00 0.06 -0.04 3.93 3.82 3hxvA1 ASP 135 H 0.14 0.64 -0.46 -0.55 8.40 8.17 3hxvA1 ASP 135 HA 0.16 0.11 0.68 -0.75 4.63 4.82 3hxvA1 ASP 135 HB2 0.36 -0.01 0.14 -0.04 2.71 3.16 3hxvA1 ASP 135 HB3 0.28 0.06 0.26 -0.04 2.70 3.26 3hxvA1 ASP 136 H 0.07 0.48 0.02 -0.55 8.40 8.42 3hxvA1 ASP 136 HA 0.08 0.11 0.39 -0.75 4.63 4.46 3hxvA1 ASP 136 HB2 0.03 0.01 0.10 -0.04 2.71 2.81 3hxvA1 ASP 136 HB3 0.02 0.02 0.02 -0.04 2.70 2.71 3hxvA1 GLU 137 H 0.05 0.12 -0.14 -0.55 8.60 8.08 3hxvA1 GLU 137 HA 0.00 0.13 0.45 -0.75 4.29 4.12 3hxvA1 GLU 137 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.04 3hxvA1 GLU 137 HB3 -0.09 0.01 -0.02 -0.04 1.99 1.84 3hxvA1 GLU 137 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 3hxvA1 GLU 137 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 3hxvA1 ALA 138 H 0.05 0.12 -0.20 -0.55 8.40 7.82 3hxvA1 ALA 138 HA -0.09 0.03 0.40 -0.75 4.34 3.92 3hxvA1 ALA 138 HB3 0.24 0.05 0.06 -0.04 1.41 1.71 3hxvA1 TYR 139 H 0.25 0.40 -0.24 -0.55 8.29 8.16 3hxvA1 TYR 139 HA 0.20 0.03 0.34 -0.75 4.56 4.38 3hxvA1 TYR 139 HB2 0.09 0.05 0.03 -0.04 3.06 3.19 3hxvA1 TYR 139 HB3 0.05 0.09 0.10 -0.04 2.98 3.18 3hxvA1 TYR 139 HD2 0.05 -0.01 -0.27 -0.04 7.15 6.87 3hxvA1 TYR 139 HE2 0.01 0.06 -0.08 -0.04 6.85 6.80 3hxvA1 GLU 140 H 0.18 0.55 -0.14 -0.55 8.60 8.64 3hxvA1 GLU 140 HA 0.13 0.03 0.39 -0.75 4.29 4.09 3hxvA1 GLU 140 HB2 0.08 0.05 0.12 -0.04 2.09 2.30 3hxvA1 GLU 140 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 3hxvA1 GLU 140 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 3hxvA1 GLU 140 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 3hxvA1 ILE 141 H -0.07 0.51 -0.19 -0.55 8.25 7.96 3hxvA1 ILE 141 HA -0.16 -0.00 0.47 -0.75 4.18 3.73 3hxvA1 ILE 141 HB -0.34 0.10 0.14 -0.04 1.89 1.74 3hxvA1 ILE 141 HG12 -0.20 -0.03 0.01 -0.04 1.49 1.23 3hxvA1 ILE 141 HG13 -0.15 0.12 0.05 -0.04 1.21 1.19 3hxvA1 ILE 141 HG23 -0.51 -0.00 -0.15 -0.04 0.93 0.23 3hxvA1 ILE 141 HD13 -0.26 -0.04 -0.21 -0.04 0.88 0.33 3hxvA1 TRP 142 H -0.08 0.58 -0.10 -0.55 7.97 7.82 3hxvA1 TRP 142 HA -0.29 -0.00 0.41 -0.75 4.62 3.98 3hxvA1 TRP 142 HB2 -0.28 0.13 0.12 -0.04 3.23 3.17 3hxvA1 TRP 142 HB3 -0.29 -0.00 -0.06 -0.04 3.23 2.83 3hxvA1 TRP 142 HD1 -0.05 0.01 -0.17 -0.04 7.22 6.97 3hxvA1 TRP 142 HE1 0.02 -0.04 -0.07 -0.04 10.20 10.07 3hxvA1 TRP 142 HE3 -0.55 -0.05 -0.01 -0.04 7.59 6.94 3hxvA1 TRP 142 HZ2 -0.03 -0.02 -0.11 -0.04 7.44 7.23 3hxvA1 TRP 142 HZ3 -0.60 0.04 -0.08 -0.04 7.13 6.44 3hxvA1 TRP 142 HH2 0.11 0.00 -0.08 -0.04 7.19 7.18 3hxvA1 GLU 143 H -0.08 0.55 -0.14 -0.55 8.60 8.39 3hxvA1 GLU 143 HA -0.11 0.20 0.40 -0.75 4.29 4.02 3hxvA1 GLU 143 HB2 -0.26 0.01 0.07 -0.04 2.09 1.86 3hxvA1 GLU 143 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 3hxvA1 GLU 143 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.13 3hxvA1 GLU 143 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 3hxvA1 LYS 144 H -0.05 0.66 0.03 -0.55 8.42 8.50 3hxvA1 LYS 144 HA -0.04 0.18 0.57 -0.75 4.32 4.27 3hxvA1 LYS 144 HB2 -0.03 0.08 0.10 -0.04 1.87 1.97 3hxvA1 LYS 144 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.70 3hxvA1 LYS 144 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.37 3hxvA1 LYS 144 HG3 0.01 -0.08 -0.09 -0.04 1.46 1.27 3hxvA1 LYS 144 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 3hxvA1 LYS 144 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3hxvA1 LYS 144 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 3hxvA1 LYS 144 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 3hxvA1 GLU 145 H -0.11 0.28 0.13 -0.55 8.60 8.35 3hxvA1 GLU 145 HA -0.09 0.13 0.67 -0.75 4.29 4.25 3hxvA1 GLU 145 HB2 -0.21 0.09 0.18 -0.04 2.09 2.11 3hxvA1 GLU 145 HB3 -0.15 -0.03 0.01 -0.04 1.99 1.78 3hxvA1 GLU 145 HG2 -0.10 -0.02 0.00 -0.04 2.34 2.18 3hxvA1 GLU 145 HG3 -0.14 -0.11 0.02 -0.04 2.34 2.07 3hxvA1 VAL 146 H -0.18 0.39 0.04 -0.55 8.24 7.94 3hxvA1 VAL 146 HA -0.21 0.11 0.61 -0.75 4.13 3.88 3hxvA1 VAL 146 HB -0.20 0.08 0.18 -0.04 2.12 2.15 3hxvA1 VAL 146 HG13 -1.15 -0.01 -0.18 -0.04 0.97 -0.41 3hxvA1 VAL 146 HG23 -0.53 -0.02 -0.13 -0.04 0.95 0.23 3hxvA1 GLY 147 H -0.13 0.29 -0.17 -0.55 8.43 7.88 3hxvA1 GLY 147 HA2 -0.07 0.24 0.22 -0.51 4.01 3.89 3hxvA1 GLY 147 HA3 -0.06 0.12 0.61 -0.51 4.01 4.17 3hxvA1 ILE 148 H -0.17 0.33 0.07 -0.55 8.25 7.93 3hxvA1 ILE 148 HA -0.17 0.00 0.55 -0.75 4.18 3.81 3hxvA1 ILE 148 HB -0.22 -0.11 -0.15 -0.04 1.89 1.38 3hxvA1 ILE 148 HG12 -0.20 0.02 0.01 -0.04 1.49 1.28 3hxvA1 ILE 148 HG13 -0.50 -0.09 -0.08 -0.04 1.21 0.50 3hxvA1 ILE 148 HG23 -0.31 -0.02 -0.18 -0.04 0.93 0.38 3hxvA1 ILE 148 HD13 -0.82 0.03 -0.12 -0.04 0.88 -0.07 3hxvA1 PRO 149 HA -0.09 0.07 0.48 -0.51 4.44 4.39 3hxvA1 PRO 149 HB2 -0.19 -0.07 0.03 -0.04 2.28 2.01 3hxvA1 PRO 149 HB3 -0.10 0.02 0.10 -0.04 2.02 2.00 3hxvA1 PRO 149 HG2 -0.11 0.06 0.08 -0.04 2.03 2.01 3hxvA1 PRO 149 HG3 -0.07 0.09 0.10 -0.04 2.03 2.11 3hxvA1 PRO 149 HD2 -0.17 0.12 0.19 -0.04 3.68 3.79 3hxvA1 PRO 149 HD3 -0.08 0.31 0.28 -0.04 3.65 4.12 3hxvA1 ARG 150 H -0.07 0.16 0.17 -0.55 8.46 8.18 3hxvA1 ARG 150 HA -0.10 0.10 0.30 -0.75 4.34 3.89 3hxvA1 ARG 150 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 3hxvA1 ARG 150 HB3 0.07 0.03 0.05 -0.04 1.80 1.90 3hxvA1 ARG 150 HG2 0.09 0.01 0.06 -0.04 1.67 1.78 3hxvA1 ARG 150 HG3 0.00 0.03 0.10 -0.04 1.67 1.77 3hxvA1 ARG 150 HD2 0.07 0.02 0.01 -0.04 3.22 3.27 3hxvA1 ARG 150 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 3hxvA1 GLU 151 H -0.11 0.05 -0.31 -0.55 8.60 7.69 3hxvA1 GLU 151 HA -0.05 0.09 0.37 -0.75 4.29 3.95 3hxvA1 GLU 151 HB2 -0.08 0.03 0.08 -0.04 2.09 2.07 3hxvA1 GLU 151 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.92 3hxvA1 GLU 151 HG2 -0.26 0.07 -0.17 -0.04 2.34 1.94 3hxvA1 GLU 151 HG3 -0.15 0.03 -0.06 -0.04 2.34 2.12 3hxvA1 ARG 152 H -0.30 0.52 -0.46 -0.55 8.46 7.67 3hxvA1 ARG 152 HA -0.76 0.18 0.89 -0.75 4.34 3.89 3hxvA1 ARG 152 HB2 -0.54 0.07 0.06 -0.04 1.90 1.45 3hxvA1 ARG 152 HB3 -0.95 -0.04 0.26 -0.04 1.80 1.03 3hxvA1 ARG 152 HG2 -2.12 0.02 -0.15 -0.04 1.67 -0.61 3hxvA1 ARG 152 HG3 -0.72 -0.10 -0.14 -0.04 1.67 0.66 3hxvA1 ARG 152 HD2 -2.14 -0.04 -0.14 -0.04 3.22 0.86 3hxvA1 ARG 152 HD3 -0.76 -0.01 -0.03 -0.04 3.22 2.38 3hxvA1 ILE 153 H -0.14 0.50 -0.20 -0.55 8.25 7.86 3hxvA1 ILE 153 HA -0.18 0.18 0.95 -0.75 4.18 4.37 3hxvA1 ILE 153 HB -0.21 0.05 0.15 -0.04 1.89 1.85 3hxvA1 ILE 153 HG12 -0.33 -0.03 -0.19 -0.04 1.49 0.90 3hxvA1 ILE 153 HG13 -0.26 0.14 -0.32 -0.04 1.21 0.73 3hxvA1 ILE 153 HG23 -0.39 -0.03 -0.18 -0.04 0.93 0.28 3hxvA1 ILE 153 HD13 -0.39 0.01 -0.18 -0.04 0.88 0.29 3hxvA1 ILE 154 H 0.01 0.72 0.30 -0.55 8.25 8.74 3hxvA1 ILE 154 HA 0.09 0.00 0.85 -0.75 4.18 4.37 3hxvA1 ILE 154 HB 0.01 0.00 0.06 -0.04 1.89 1.93 3hxvA1 ILE 154 HG12 0.10 0.00 -0.15 -0.04 1.49 1.39 3hxvA1 ILE 154 HG13 0.17 0.00 -0.45 -0.04 1.21 0.88 3hxvA1 ILE 154 HG23 -0.00 -0.04 -0.28 -0.04 0.93 0.56 3hxvA1 ILE 154 HD13 0.01 0.09 -0.10 -0.04 0.88 0.84 3hxvA1 ARG 155 H 0.10 0.25 0.16 -0.55 8.46 8.42 3hxvA1 ARG 155 HA 0.15 0.20 0.81 -0.75 4.34 4.74 3hxvA1 ARG 155 HB2 0.05 0.02 0.12 -0.04 1.90 2.05 3hxvA1 ARG 155 HB3 0.05 -0.08 -0.05 -0.04 1.80 1.68 3hxvA1 ARG 155 HG2 0.20 0.01 -0.14 -0.04 1.67 1.70 3hxvA1 ARG 155 HG3 0.17 0.04 -0.08 -0.04 1.67 1.76 3hxvA1 ARG 155 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 3hxvA1 ARG 155 HD3 -0.02 0.13 0.01 -0.04 3.22 3.30 3hxvA1 ILE 156 H 0.15 0.72 0.34 -0.55 8.25 8.91 3hxvA1 ILE 156 HA 0.07 0.00 0.95 -0.75 4.18 4.45 3hxvA1 ILE 156 HB 0.20 -0.00 0.08 -0.04 1.89 2.12 3hxvA1 ILE 156 HG12 0.09 0.03 -0.46 -0.04 1.49 1.11 3hxvA1 ILE 156 HG13 0.10 0.00 -0.14 -0.04 1.21 1.12 3hxvA1 ILE 156 HG23 0.14 0.00 -0.03 -0.04 0.93 1.00 3hxvA1 ILE 156 HD13 0.02 0.05 -0.14 -0.04 0.88 0.76 3hxvA1 GLY 157 H 0.05 0.24 0.09 -0.55 8.43 8.26 3hxvA1 GLY 157 HA2 -0.07 0.04 0.73 -0.51 4.01 4.20 3hxvA1 GLY 157 HA3 -0.02 0.11 0.37 -0.51 4.01 3.96 3hxvA1 ASP 158 H 0.01 0.20 0.07 -0.55 8.40 8.13 3hxvA1 ASP 158 HA 0.16 0.11 0.51 -0.75 4.63 4.66 3hxvA1 ASP 158 HB2 -0.01 0.00 0.16 -0.04 2.71 2.82 3hxvA1 ASP 158 HB3 0.02 0.29 0.17 -0.04 2.70 3.14 3hxvA1 ASN 159 H 0.11 0.35 0.11 -0.55 8.53 8.55 3hxvA1 ASN 159 HA 0.04 0.10 0.25 -0.75 4.76 4.40 3hxvA1 ASN 159 HB2 0.05 0.09 0.13 -0.04 2.88 3.10 3hxvA1 ASN 159 HB3 0.06 -0.08 0.04 -0.04 2.79 2.78 3hxvA1 ASN 159 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.03 3hxvA1 ASN 159 HD22 0.06 0.08 -0.02 -0.04 7.74 7.82 3hxvA1 LYS 160 H 0.06 0.47 -0.41 -0.55 8.42 7.98 3hxvA1 LYS 160 HA 0.04 0.20 0.78 -0.75 4.32 4.59 3hxvA1 LYS 160 HB2 0.06 -0.00 -0.38 -0.04 1.87 1.51 3hxvA1 LYS 160 HB3 0.04 0.04 0.04 -0.04 1.79 1.86 3hxvA1 LYS 160 HG2 0.06 0.07 -0.13 -0.04 1.46 1.42 3hxvA1 LYS 160 HG3 0.08 -0.18 -0.32 -0.04 1.46 1.00 3hxvA1 LYS 160 HD2 0.09 -0.09 -0.35 -0.04 1.69 1.30 3hxvA1 LYS 160 HD3 0.06 0.06 -0.14 -0.04 1.68 1.62 3hxvA1 LYS 160 HE2 0.11 -0.10 -0.22 -0.04 2.99 2.75 3hxvA1 LYS 160 HE3 0.11 0.07 -0.16 -0.04 2.99 2.97 3hxvA1 GLY 161 H 0.02 0.32 -0.13 -0.55 8.43 8.10 3hxvA1 GLY 161 HA2 0.01 0.01 0.25 -0.51 4.01 3.76 3hxvA1 GLY 161 HA3 0.01 0.10 0.25 -0.51 4.01 3.85 3hxvA1 ALA 162 H 0.01 0.18 -0.08 -0.55 8.40 7.96 3hxvA1 ALA 162 HA -0.02 0.15 0.64 -0.75 4.34 4.36 3hxvA1 ALA 162 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.32 3hxvA1 PRO 163 HA -0.19 -0.06 0.51 -0.51 4.44 4.20 3hxvA1 PRO 163 HB2 -0.05 0.09 0.06 -0.04 2.28 2.34 3hxvA1 PRO 163 HB3 -0.23 0.02 0.09 -0.04 2.02 1.86 3hxvA1 PRO 163 HG2 -0.05 0.09 0.09 -0.04 2.03 2.12 3hxvA1 PRO 163 HG3 -0.08 0.03 0.09 -0.04 2.03 2.02 3hxvA1 PRO 163 HD2 -0.03 0.16 0.20 -0.04 3.68 3.97 3hxvA1 PRO 163 HD3 -0.04 0.16 0.18 -0.04 3.65 3.91 3hxvA1 TYR 164 H -0.33 0.06 0.15 -0.55 8.29 7.62 3hxvA1 TYR 164 HA -0.35 -0.07 0.25 -0.75 4.56 3.63 3hxvA1 TYR 164 HB2 -0.31 0.28 -0.18 -0.04 3.06 2.80 3hxvA1 TYR 164 HB3 -0.93 -0.01 0.07 -0.04 2.98 2.07 3hxvA1 TYR 164 HD2 -0.87 0.04 -0.12 -0.04 7.15 6.16 3hxvA1 TYR 164 HE2 -0.10 0.01 -0.04 -0.04 6.85 6.67 3hxvA1 ALA 165 H 0.00 0.46 -0.77 -0.55 8.40 7.55 3hxvA1 ALA 165 HA 0.07 0.19 0.75 -0.75 4.34 4.59 3hxvA1 ALA 165 HB3 0.03 -0.00 -0.08 -0.04 1.41 1.32 3hxvA1 SER 166 H 0.14 0.52 0.09 -0.55 8.46 8.68 3hxvA1 SER 166 HA 0.15 -0.03 0.80 -0.75 4.49 4.66 3hxvA1 SER 166 HB2 0.30 0.01 -0.32 -0.04 3.95 3.89 3hxvA1 SER 166 HB3 0.22 0.08 -0.26 -0.04 3.93 3.93 3hxvA1 ASP 167 H 0.16 0.15 0.11 -0.55 8.40 8.27 3hxvA1 ASP 167 HA 0.19 0.18 0.54 -0.75 4.63 4.78 3hxvA1 ASP 167 HB2 0.16 -0.05 0.04 -0.04 2.71 2.82 3hxvA1 ASP 167 HB3 0.20 0.04 0.02 -0.04 2.70 2.92 3hxvA1 ASN 168 H 0.23 -0.01 -0.44 -0.55 8.53 7.76 3hxvA1 ASN 168 HA 0.17 0.27 0.79 -0.75 4.76 5.23 3hxvA1 ASN 168 HB2 0.39 0.02 0.02 -0.04 2.88 3.26 3hxvA1 ASN 168 HB3 0.30 -0.01 0.18 -0.04 2.79 3.21 3hxvA1 ASN 168 HD21 0.22 -0.08 -0.31 -0.04 7.03 6.82 3hxvA1 ASN 168 HD22 0.22 0.37 -0.04 -0.04 7.74 8.26 3hxvA1 PHE 169 H 0.18 0.46 -0.38 -0.55 8.34 8.05 3hxvA1 PHE 169 HA -0.11 0.13 0.55 -0.75 4.62 4.43 3hxvA1 PHE 169 HB2 -0.64 -0.13 -0.11 -0.04 3.15 2.23 3hxvA1 PHE 169 HB3 -0.04 0.12 0.05 -0.04 3.06 3.15 3hxvA1 PHE 169 HD2 -0.13 0.01 -0.18 -0.04 7.28 6.94 3hxvA1 PHE 169 HE2 0.12 0.02 -0.12 -0.04 7.38 7.36 3hxvA1 PHE 169 HZ -0.14 0.01 -0.18 -0.04 7.32 6.98 3hxvA1 TRP 170 H -0.10 0.54 0.11 -0.55 7.97 7.96 3hxvA1 TRP 170 HA 0.06 0.18 0.74 -0.75 4.62 4.85 3hxvA1 TRP 170 HB2 -0.06 -0.03 -0.12 -0.04 3.23 2.98 3hxvA1 TRP 170 HB3 -0.12 -0.04 -0.04 -0.04 3.23 2.99 3hxvA1 TRP 170 HD1 0.03 0.02 -0.08 -0.04 7.22 7.14 3hxvA1 TRP 170 HE1 -0.26 -0.01 -0.08 -0.04 10.20 9.82 3hxvA1 TRP 170 HE3 -0.07 -0.04 -0.39 -0.04 7.59 7.06 3hxvA1 TRP 170 HZ2 -0.17 0.01 -0.12 -0.04 7.44 7.13 3hxvA1 TRP 170 HZ3 -0.01 -0.01 -0.21 -0.04 7.13 6.86 3hxvA1 TRP 170 HH2 0.05 -0.10 -0.13 -0.04 7.19 6.97 3hxvA1 GLN 171 H -0.78 0.25 0.13 -0.55 8.47 7.52 3hxvA1 GLN 171 HA -0.25 0.17 0.91 -0.75 4.36 4.44 3hxvA1 GLN 171 HB2 -0.25 -0.03 -0.03 -0.04 2.15 1.80 3hxvA1 GLN 171 HB3 -0.16 0.20 -0.06 -0.04 2.02 1.96 3hxvA1 GLN 171 HG2 0.18 -0.01 -0.21 -0.04 2.40 2.31 3hxvA1 GLN 171 HG3 0.16 -0.02 -0.38 -0.04 2.39 2.11 3hxvA1 GLN 171 HE21 0.04 -0.01 -0.14 -0.04 6.97 6.82 3hxvA1 GLN 171 HE22 0.21 0.01 -0.09 -0.04 7.69 7.78 3hxvA1 MET 172 H -0.26 0.49 0.09 -0.55 8.47 8.24 3hxvA1 MET 172 HA -0.57 -0.02 0.50 -0.75 4.52 3.68 3hxvA1 MET 172 HB2 0.20 -0.01 0.06 -0.04 2.15 2.36 3hxvA1 MET 172 HB3 0.01 0.09 0.08 -0.04 2.03 2.16 3hxvA1 MET 172 HG2 0.05 0.03 -0.27 -0.04 2.63 2.40 3hxvA1 MET 172 HG3 0.19 -0.11 0.01 -0.04 2.56 2.62 3hxvA1 MET 172 HE3 0.09 -0.01 -0.05 -0.04 2.10 2.09 3hxvA1 GLY 173 H -0.15 0.31 -0.14 -0.55 8.43 7.91 3hxvA1 GLY 173 HA2 -0.16 0.05 0.40 -0.51 4.01 3.78 3hxvA1 GLY 173 HA3 -0.07 -0.01 0.34 -0.51 4.01 3.76 3hxvA1 ASP 174 H -0.07 0.09 0.12 -0.55 8.40 8.01 3hxvA1 ASP 174 HA -0.05 0.11 0.41 -0.75 4.63 4.35 3hxvA1 ASP 174 HB2 -0.03 -0.06 0.08 -0.04 2.71 2.66 3hxvA1 ASP 174 HB3 -0.03 0.06 0.01 -0.04 2.70 2.71 3hxvA1 THR 175 H -0.03 0.02 -0.20 -0.55 8.28 7.52 3hxvA1 THR 175 HA -0.00 0.32 0.50 -0.75 4.39 4.46 3hxvA1 THR 175 HB 0.01 0.09 0.09 -0.04 4.32 4.46 3hxvA1 THR 175 HG23 -0.00 -0.04 -0.27 -0.04 1.22 0.86 3hxvA1 GLY 176 H 0.03 0.42 0.14 -0.55 8.43 8.47 3hxvA1 GLY 176 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 3hxvA1 GLY 176 HA3 0.04 0.15 0.78 -0.51 4.01 4.46 3hxvA1 PRO 177 HA 0.09 0.40 0.68 -0.51 4.44 5.10 3hxvA1 PRO 177 HB2 0.05 -0.07 0.02 -0.04 2.28 2.24 3hxvA1 PRO 177 HB3 0.04 0.07 0.04 -0.04 2.02 2.14 3hxvA1 PRO 177 HG2 0.20 0.00 0.10 -0.04 2.03 2.29 3hxvA1 PRO 177 HG3 0.16 0.12 0.03 -0.04 2.03 2.30 3hxvA1 PRO 177 HD2 0.11 0.06 0.20 -0.04 3.68 4.00 3hxvA1 PRO 177 HD3 0.10 0.10 0.18 -0.04 3.65 3.98 3hxvA1 CYS 178 H 0.09 0.57 0.46 -0.55 8.50 9.07 3hxvA1 CYS 178 HA 0.06 0.15 0.63 -0.75 4.58 4.67 3hxvA1 CYS 178 HB2 -0.06 0.11 0.11 -0.04 2.97 3.09 3hxvA1 CYS 178 HB3 0.02 -0.02 -0.08 -0.04 2.97 2.85 3hxvA1 GLY 179 H -0.50 0.54 0.27 -0.55 8.43 8.19 3hxvA1 GLY 179 HA2 -0.26 0.01 0.39 -0.51 4.01 3.63 3hxvA1 GLY 179 HA3 -0.11 0.29 0.62 -0.51 4.01 4.30 3hxvA1 PRO 180 HA -0.14 0.20 0.79 -0.51 4.44 4.78 3hxvA1 PRO 180 HB2 0.36 -0.02 0.10 -0.04 2.28 2.67 3hxvA1 PRO 180 HB3 0.44 -0.03 0.22 -0.04 2.02 2.60 3hxvA1 PRO 180 HG2 0.32 0.03 0.17 -0.04 2.03 2.52 3hxvA1 PRO 180 HG3 0.42 0.02 0.13 -0.04 2.03 2.55 3hxvA1 PRO 180 HD2 0.16 0.30 0.38 -0.04 3.68 4.47 3hxvA1 PRO 180 HD3 0.47 0.09 0.21 -0.04 3.65 4.38 3hxvA1 CYS 181 H 0.05 0.57 0.34 -0.55 8.50 8.92 3hxvA1 CYS 181 HA -0.32 0.19 1.03 -0.75 4.58 4.73 3hxvA1 CYS 181 HB2 -0.13 0.04 -0.16 -0.04 2.97 2.68 3hxvA1 CYS 181 HB3 -0.09 -0.02 -0.26 -0.04 2.97 2.56 3hxvA1 THR 182 H -0.19 0.68 0.41 -0.55 8.28 8.63 3hxvA1 THR 182 HA 0.20 0.25 1.06 -0.75 4.39 5.14 3hxvA1 THR 182 HB 0.37 -0.12 0.07 -0.04 4.32 4.60 3hxvA1 THR 182 HG23 0.12 0.00 0.08 -0.04 1.22 1.38 3hxvA1 GLU 183 H 0.19 0.37 0.35 -0.55 8.60 8.96 3hxvA1 GLU 183 HA 0.07 0.33 1.29 -0.75 4.29 5.23 3hxvA1 GLU 183 HB2 0.32 -0.05 0.02 -0.04 2.09 2.34 3hxvA1 GLU 183 HB3 -0.09 0.01 -0.01 -0.04 1.99 1.86 3hxvA1 GLU 183 HG2 0.06 -0.04 -0.25 -0.04 2.34 2.06 3hxvA1 GLU 183 HG3 0.16 -0.01 -0.20 -0.04 2.34 2.25 3hxvA1 ILE 184 H 0.06 0.57 0.42 -0.55 8.25 8.75 3hxvA1 ILE 184 HA 0.11 0.33 1.12 -0.75 4.18 4.99 3hxvA1 ILE 184 HB 0.25 -0.15 0.22 -0.04 1.89 2.17 3hxvA1 ILE 184 HG12 0.07 0.07 -0.10 -0.04 1.49 1.48 3hxvA1 ILE 184 HG13 0.18 -0.04 -0.12 -0.04 1.21 1.18 3hxvA1 ILE 184 HG23 0.26 0.03 -0.09 -0.04 0.93 1.09 3hxvA1 ILE 184 HD13 0.30 -0.00 -0.10 -0.04 0.88 1.03 3hxvA1 PHE 185 H 0.42 0.89 0.41 -0.55 8.34 9.51 3hxvA1 PHE 185 HA 0.15 0.17 1.04 -0.75 4.62 5.23 3hxvA1 PHE 185 HB2 0.17 -0.01 -0.03 -0.04 3.15 3.24 3hxvA1 PHE 185 HB3 0.10 0.04 -0.27 -0.04 3.06 2.89 3hxvA1 PHE 185 HD2 0.06 0.12 -0.50 -0.04 7.28 6.92 3hxvA1 PHE 185 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 3hxvA1 PHE 185 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.21 3hxvA1 TYR 186 H 0.29 0.55 0.30 -0.55 8.29 8.88 3hxvA1 TYR 186 HA 0.17 0.33 1.03 -0.75 4.56 5.33 3hxvA1 TYR 186 HB2 0.02 -0.06 -0.04 -0.04 3.06 2.94 3hxvA1 TYR 186 HB3 -0.06 -0.05 0.13 -0.04 2.98 2.96 3hxvA1 TYR 186 HD2 -0.43 -0.05 -0.19 -0.04 7.15 6.44 3hxvA1 TYR 186 HE2 -0.23 0.01 -0.06 -0.04 6.85 6.53 3hxvA1 ASP 187 H -0.29 0.76 0.28 -0.55 8.40 8.60 3hxvA1 ASP 187 HA -0.51 0.07 0.68 -0.75 4.63 4.12 3hxvA1 ASP 187 HB2 -0.07 0.01 0.04 -0.04 2.71 2.65 3hxvA1 ASP 187 HB3 -0.16 0.04 0.23 -0.04 2.70 2.77 3hxvA1 HIS 188 H -0.11 0.82 0.36 -0.55 8.41 8.93 3hxvA1 HIS 188 HA 0.06 0.10 0.51 -0.75 4.63 4.55 3hxvA1 HIS 188 HB2 -0.09 0.14 0.27 -0.04 3.26 3.54 3hxvA1 HIS 188 HB3 -0.01 -0.10 0.09 -0.04 3.20 3.14 3hxvA1 HIS 188 HD2 0.09 0.08 0.11 -0.04 6.97 7.20 3hxvA1 HIS 188 HE1 0.01 0.05 -0.12 -0.04 7.75 7.65 3hxvA1 GLY 189 H -0.25 0.02 -0.28 -0.55 8.43 7.37 3hxvA1 GLY 189 HA2 -0.04 0.03 0.24 -0.51 4.01 3.72 3hxvA1 GLY 189 HA3 0.15 0.23 0.80 -0.51 4.01 4.67 3hxvA1 ASP 190 H 0.05 0.18 0.11 -0.55 8.40 8.19 3hxvA1 ASP 190 HA -0.06 0.19 0.27 -0.75 4.63 4.28 3hxvA1 ASP 190 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 3hxvA1 ASP 190 HB3 0.01 -0.00 0.10 -0.04 2.70 2.77 3hxvA1 HIS 191 H 0.22 0.08 -0.58 -0.55 8.41 7.59 3hxvA1 HIS 191 HA 0.03 0.13 0.68 -0.75 4.63 4.71 3hxvA1 HIS 191 HB2 0.03 -0.01 0.08 -0.04 3.26 3.33 3hxvA1 HIS 191 HB3 0.02 -0.03 0.02 -0.04 3.20 3.17 3hxvA1 HIS 191 HD2 0.03 -0.05 -0.13 -0.04 6.97 6.78 3hxvA1 HIS 191 HE1 0.06 0.41 0.12 -0.04 7.75 8.30 3hxvA1 ILE 192 H -0.29 0.47 -0.15 -0.55 8.25 7.73 3hxvA1 ILE 192 HA -0.05 0.10 0.82 -0.75 4.18 4.29 3hxvA1 ILE 192 HB -0.20 0.06 -0.05 -0.04 1.89 1.65 3hxvA1 ILE 192 HG12 -0.98 -0.04 -0.25 -0.04 1.49 0.19 3hxvA1 ILE 192 HG13 -0.26 0.05 -0.12 -0.04 1.21 0.84 3hxvA1 ILE 192 HG23 -0.02 0.06 -0.26 -0.04 0.93 0.67 3hxvA1 ILE 192 HD13 -0.12 0.02 -0.16 -0.04 0.88 0.58 3hxvA1 TRP 193 H 0.22 0.09 0.09 -0.55 7.97 7.82 3hxvA1 TRP 193 HA -0.02 0.14 0.53 -0.75 4.62 4.52 3hxvA1 TRP 193 HB2 -0.01 0.05 0.09 -0.04 3.23 3.32 3hxvA1 TRP 193 HB3 -0.01 -0.06 0.11 -0.04 3.23 3.23 3hxvA1 TRP 193 HD1 0.00 0.05 0.01 -0.04 7.22 7.23 3hxvA1 TRP 193 HE1 0.00 0.01 -0.01 -0.04 10.20 10.17 3hxvA1 TRP 193 HE3 0.00 -0.11 -0.25 -0.04 7.59 7.19 3hxvA1 TRP 193 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 3hxvA1 TRP 193 HZ3 0.01 -0.04 -0.10 -0.04 7.13 6.96 3hxvA1 TRP 193 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.16 3hxvA1 GLY 194 H -0.98 0.18 0.16 -0.55 8.43 7.24 3hxvA1 GLY 194 HA2 -1.14 0.02 0.37 -0.51 4.01 2.76 3hxvA1 GLY 194 HA3 -0.21 0.02 0.81 -0.51 4.01 4.12 3hxvA1 GLY 195 H -0.36 0.60 0.00 -0.55 8.43 8.12 3hxvA1 GLY 195 HA2 -0.25 0.23 0.78 -0.51 4.01 4.26 3hxvA1 GLY 195 HA3 -0.35 -0.11 0.19 -0.51 4.01 3.23 3hxvA1 PRO 196 HA -1.47 0.13 0.42 -0.51 4.44 3.02 3hxvA1 PRO 196 HB2 -1.07 0.13 -0.01 -0.04 2.28 1.29 3hxvA1 PRO 196 HB3 -2.51 0.04 0.04 -0.04 2.02 -0.45 3hxvA1 PRO 196 HG2 -0.51 0.02 -0.02 -0.04 2.03 1.48 3hxvA1 PRO 196 HG3 -0.71 0.08 0.03 -0.04 2.03 1.39 3hxvA1 PRO 196 HD2 -0.46 0.00 0.16 -0.04 3.68 3.33 3hxvA1 PRO 196 HD3 -0.79 0.18 0.13 -0.04 3.65 3.12 3hxvA1 PRO 197 HA -0.31 0.03 0.44 -0.51 4.44 4.09 3hxvA1 PRO 197 HB2 -0.35 -0.00 -0.12 -0.04 2.28 1.76 3hxvA1 PRO 197 HB3 -0.57 0.01 0.02 -0.04 2.02 1.44 3hxvA1 PRO 197 HG2 -0.69 0.05 -0.09 -0.04 2.03 1.26 3hxvA1 PRO 197 HG3 -2.50 0.04 -0.08 -0.04 2.03 -0.54 3hxvA1 PRO 197 HD2 -0.96 0.11 0.12 -0.04 3.68 2.91 3hxvA1 PRO 197 HD3 -0.85 0.21 0.08 -0.04 3.65 3.04 3hxvA1 GLY 198 H -0.12 0.12 0.13 -0.55 8.43 8.01 3hxvA1 GLY 198 HA2 -0.05 -0.06 0.35 -0.51 4.01 3.74 3hxvA1 GLY 198 HA3 -0.08 0.13 0.53 -0.51 4.01 4.08 3hxvA1 SER 199 H -0.20 0.46 -0.48 -0.55 8.46 7.69 3hxvA1 SER 199 HA -0.10 0.17 0.55 -0.75 4.49 4.35 3hxvA1 SER 199 HB2 -0.17 -0.02 0.09 -0.04 3.95 3.81 3hxvA1 SER 199 HB3 -0.24 0.11 -0.02 -0.04 3.93 3.73 3hxvA1 PRO 200 HA -0.01 0.12 0.48 -0.51 4.44 4.52 3hxvA1 PRO 200 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 3hxvA1 PRO 200 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 3hxvA1 PRO 200 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 3hxvA1 PRO 200 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3hxvA1 PRO 200 HD2 -0.09 0.08 0.19 -0.04 3.68 3.82 3hxvA1 PRO 200 HD3 -0.06 0.19 0.23 -0.04 3.65 3.96 3hxvA1 GLU 201 H -0.14 0.13 -0.31 -0.55 8.60 7.73 3hxvA1 GLU 201 HA 0.05 0.25 0.77 -0.75 4.29 4.60 3hxvA1 GLU 201 HB2 -0.46 0.03 -0.01 -0.04 2.09 1.61 3hxvA1 GLU 201 HB3 -1.18 -0.06 0.14 -0.04 1.99 0.85 3hxvA1 GLU 201 HG2 0.08 0.08 -0.13 -0.04 2.34 2.33 3hxvA1 GLU 201 HG3 -0.12 -0.02 -0.11 -0.04 2.34 2.04 3hxvA1 GLU 202 H -0.07 0.45 -0.54 -0.55 8.60 7.89 3hxvA1 GLU 202 HA -0.18 0.33 0.07 -0.75 4.29 3.76 3hxvA1 GLU 202 HB2 -0.10 -0.09 -0.01 -0.04 2.09 1.85 3hxvA1 GLU 202 HB3 -0.14 0.04 0.05 -0.04 1.99 1.90 3hxvA1 GLU 202 HG2 -0.01 0.19 -0.03 -0.04 2.34 2.45 3hxvA1 GLU 202 HG3 0.03 0.02 -0.20 -0.04 2.34 2.15 3hxvA1 ASP 203 H 0.09 0.06 -0.48 -0.55 8.40 7.52 3hxvA1 ASP 203 HA 0.12 0.10 0.32 -0.75 4.63 4.42 3hxvA1 ASP 203 HB2 0.11 -0.03 0.02 -0.04 2.71 2.77 3hxvA1 ASP 203 HB3 0.20 0.01 -0.05 -0.04 2.70 2.82 3hxvA1 GLY 204 H 0.15 0.30 -0.33 -0.55 8.43 8.01 3hxvA1 GLY 204 HA2 0.44 0.02 0.45 -0.51 4.01 4.41 3hxvA1 GLY 204 HA3 0.30 0.03 0.34 -0.51 4.01 4.17 3hxvA1 ASP 205 H 0.19 0.16 0.17 -0.55 8.40 8.37 3hxvA1 ASP 205 HA 0.06 0.16 0.55 -0.75 4.63 4.64 3hxvA1 ASP 205 HB2 0.05 0.03 0.12 -0.04 2.71 2.87 3hxvA1 ASP 205 HB3 -0.04 0.06 0.15 -0.04 2.70 2.82 3hxvA1 ARG 206 H 0.04 0.14 -0.47 -0.55 8.46 7.62 3hxvA1 ARG 206 HA -0.09 0.08 0.44 -0.75 4.34 4.01 3hxvA1 ARG 206 HB2 -0.12 0.11 -0.53 -0.04 1.90 1.32 3hxvA1 ARG 206 HB3 -0.08 -0.07 -0.27 -0.04 1.80 1.34 3hxvA1 ARG 206 HG2 -0.87 -0.11 -0.41 -0.04 1.67 0.24 3hxvA1 ARG 206 HG3 -0.31 0.02 -0.08 -0.04 1.67 1.26 3hxvA1 ARG 206 HD2 -0.19 0.25 -0.15 -0.04 3.22 3.09 3hxvA1 ARG 206 HD3 -0.16 0.20 -0.17 -0.04 3.22 3.05 3hxvA1 TYR 207 H 0.15 0.19 -0.22 -0.55 8.29 7.87 3hxvA1 TYR 207 HA -0.01 0.24 0.71 -0.75 4.56 4.74 3hxvA1 TYR 207 HB2 -0.22 0.14 0.05 -0.04 3.06 2.99 3hxvA1 TYR 207 HB3 -0.25 -0.05 -0.13 -0.04 2.98 2.51 3hxvA1 TYR 207 HD2 -0.57 0.04 -0.38 -0.04 7.15 6.21 3hxvA1 TYR 207 HE2 -0.47 0.13 -0.15 -0.04 6.85 6.32 3hxvA1 ILE 208 H 0.25 0.64 0.20 -0.55 8.25 8.78 3hxvA1 ILE 208 HA 0.15 0.12 0.50 -0.75 4.18 4.20 3hxvA1 ILE 208 HB 0.26 0.02 0.11 -0.04 1.89 2.24 3hxvA1 ILE 208 HG12 0.22 0.15 -0.27 -0.04 1.49 1.55 3hxvA1 ILE 208 HG13 0.08 0.04 0.00 -0.04 1.21 1.29 3hxvA1 ILE 208 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.64 3hxvA1 ILE 208 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 3hxvA1 GLU 209 H -0.03 0.19 0.14 -0.55 8.60 8.36 3hxvA1 GLU 209 HA -1.12 0.09 0.57 -0.75 4.29 3.07 3hxvA1 GLU 209 HB2 -0.42 0.06 0.07 -0.04 2.09 1.76 3hxvA1 GLU 209 HB3 -0.20 -0.01 0.15 -0.04 1.99 1.89 3hxvA1 GLU 209 HG2 -0.24 -0.05 -0.36 -0.04 2.34 1.65 3hxvA1 GLU 209 HG3 -0.60 -0.01 -0.12 -0.04 2.34 1.57 3hxvA1 ILE 210 H -0.18 0.73 0.50 -0.55 8.25 8.75 3hxvA1 ILE 210 HA -0.07 0.00 0.70 -0.75 4.18 4.06 3hxvA1 ILE 210 HB 0.12 0.00 0.13 -0.04 1.89 2.10 3hxvA1 ILE 210 HG12 0.08 0.13 0.06 -0.04 1.49 1.72 3hxvA1 ILE 210 HG13 0.09 0.03 -0.07 -0.04 1.21 1.21 3hxvA1 ILE 210 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 3hxvA1 ILE 210 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 3hxvA1 TRP 211 H 0.10 0.37 0.29 -0.55 7.97 8.18 3hxvA1 TRP 211 HA -0.07 0.24 1.12 -0.75 4.62 5.15 3hxvA1 TRP 211 HB2 0.03 -0.01 -0.16 -0.04 3.23 3.06 3hxvA1 TRP 211 HB3 0.07 -0.03 0.10 -0.04 3.23 3.33 3hxvA1 TRP 211 HD1 -0.06 0.13 -0.16 -0.04 7.22 7.08 3hxvA1 TRP 211 HE1 -0.03 -0.10 -0.13 -0.04 10.20 9.90 3hxvA1 TRP 211 HE3 0.12 0.01 -0.08 -0.04 7.59 7.61 3hxvA1 TRP 211 HZ2 0.26 -0.03 -0.13 -0.04 7.44 7.50 3hxvA1 TRP 211 HZ3 -0.01 0.10 0.01 -0.04 7.13 7.19 3hxvA1 TRP 211 HH2 0.15 0.05 -0.10 -0.04 7.19 7.24 3hxvA1 ASN 212 H 0.25 0.74 0.38 -0.55 8.53 9.35 3hxvA1 ASN 212 HA 0.02 0.19 1.06 -0.75 4.76 5.28 3hxvA1 ASN 212 HB2 -0.04 -0.00 0.02 -0.04 2.88 2.81 3hxvA1 ASN 212 HB3 -0.14 -0.03 0.15 -0.04 2.79 2.73 3hxvA1 ASN 212 HD21 -0.05 -0.01 -0.18 -0.04 7.03 6.76 3hxvA1 ASN 212 HD22 -0.39 -0.02 -0.11 -0.04 7.74 7.18 3hxvA1 ILE 213 H -0.11 0.76 0.33 -0.55 8.25 8.69 3hxvA1 ILE 213 HA -0.21 0.12 1.02 -0.75 4.18 4.36 3hxvA1 ILE 213 HB -0.24 0.01 0.21 -0.04 1.89 1.84 3hxvA1 ILE 213 HG12 -0.50 0.00 -0.14 -0.04 1.49 0.81 3hxvA1 ILE 213 HG13 -0.38 -0.05 -0.36 -0.04 1.21 0.38 3hxvA1 ILE 213 HG23 -0.32 -0.01 -0.22 -0.04 0.93 0.33 3hxvA1 ILE 213 HD13 -0.26 0.00 -0.14 -0.04 0.88 0.44 3hxvA1 VAL 214 H -0.27 0.81 0.33 -0.55 8.24 8.56 3hxvA1 VAL 214 HA -0.37 0.11 0.79 -0.75 4.13 3.91 3hxvA1 VAL 214 HB -0.21 -0.01 0.16 -0.04 2.12 2.02 3hxvA1 VAL 214 HG13 -0.01 0.01 -0.32 -0.04 0.97 0.61 3hxvA1 VAL 214 HG23 -0.35 -0.01 -0.17 -0.04 0.95 0.38 3hxvA1 PHE 215 H -0.30 0.74 0.30 -0.55 8.34 8.52 3hxvA1 PHE 215 HA 0.05 0.21 0.96 -0.75 4.62 5.09 3hxvA1 PHE 215 HB2 0.00 0.02 0.24 -0.04 3.15 3.37 3hxvA1 PHE 215 HB3 -0.06 -0.01 0.09 -0.04 3.06 3.04 3hxvA1 PHE 215 HD2 -0.18 0.04 -0.12 -0.04 7.28 6.99 3hxvA1 PHE 215 HE2 -0.12 -0.02 -0.11 -0.04 7.38 7.08 3hxvA1 PHE 215 HZ -0.17 0.02 -0.05 -0.04 7.32 7.08 3hxvA1 MET 216 H 0.18 0.43 0.10 -0.55 8.47 8.63 3hxvA1 MET 216 HA 0.01 0.02 0.20 -0.75 4.52 4.00 3hxvA1 MET 216 HB2 0.12 -0.03 0.03 -0.04 2.15 2.23 3hxvA1 MET 216 HB3 0.02 0.06 -0.05 -0.04 2.03 2.01 3hxvA1 MET 216 HG2 -0.17 -0.02 -0.19 -0.04 2.63 2.20 3hxvA1 MET 216 HG3 -0.86 -0.01 -0.17 -0.04 2.56 1.48 3hxvA1 MET 216 HE3 0.01 0.01 -0.23 -0.04 2.10 1.85 3hxvA1 GLN 217 H -0.03 0.45 0.56 -0.55 8.47 8.91 3hxvA1 GLN 217 HA -0.15 0.17 1.01 -0.75 4.36 4.64 3hxvA1 GLN 217 HB2 -0.38 -0.02 0.21 -0.04 2.15 1.92 3hxvA1 GLN 217 HB3 -0.91 -0.03 0.07 -0.04 2.02 1.11 3hxvA1 GLN 217 HG2 0.13 0.12 -0.41 -0.04 2.40 2.19 3hxvA1 GLN 217 HG3 0.06 -0.08 0.04 -0.04 2.39 2.37 3hxvA1 GLN 217 HE21 0.06 -0.01 0.03 -0.04 6.97 7.01 3hxvA1 GLN 217 HE22 0.31 -0.07 -0.00 -0.04 7.69 7.89 3hxvA1 PHE 218 H 0.06 0.44 0.43 -0.55 8.34 8.72 3hxvA1 PHE 218 HA 0.06 0.24 0.98 -0.75 4.62 5.14 3hxvA1 PHE 218 HB2 0.07 -0.05 -0.14 -0.04 3.15 2.99 3hxvA1 PHE 218 HB3 0.03 0.00 -0.21 -0.04 3.06 2.84 3hxvA1 PHE 218 HD2 0.13 0.01 -0.34 -0.04 7.28 7.04 3hxvA1 PHE 218 HE2 0.22 -0.01 -0.06 -0.04 7.38 7.50 3hxvA1 PHE 218 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.41 3hxvA1 ASN 219 H 0.20 1.01 0.22 -0.55 8.53 9.41 3hxvA1 ASN 219 HA 0.11 0.10 0.46 -0.75 4.76 4.67 3hxvA1 ASN 219 HB2 0.09 0.03 -0.03 -0.04 2.88 2.93 3hxvA1 ASN 219 HB3 0.09 0.05 0.10 -0.04 2.79 2.99 3hxvA1 ASN 219 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.91 3hxvA1 ASN 219 HD22 0.05 0.05 -0.06 -0.04 7.74 7.74 3hxvA1 ARG 220 H 0.07 0.64 0.03 -0.55 8.46 8.64 3hxvA1 ARG 220 HA -0.00 0.15 0.58 -0.75 4.34 4.32 3hxvA1 ARG 220 HB2 0.03 -0.04 -0.06 -0.04 1.90 1.79 3hxvA1 ARG 220 HB3 0.01 -0.08 -0.12 -0.04 1.80 1.57 3hxvA1 ARG 220 HG2 -0.02 0.23 -0.07 -0.04 1.67 1.77 3hxvA1 ARG 220 HG3 -0.05 -0.02 -0.13 -0.04 1.67 1.42 3hxvA1 ARG 220 HD2 0.00 -0.10 -0.12 -0.04 3.22 2.96 3hxvA1 ARG 220 HD3 -0.02 0.13 -0.10 -0.04 3.22 3.19 3hxvA1 GLN 221 H -0.01 0.66 0.29 -0.55 8.47 8.87 3hxvA1 GLN 221 HA 0.01 0.13 0.84 -0.75 4.36 4.59 3hxvA1 GLN 221 HB2 -0.00 -0.17 0.08 -0.04 2.15 2.02 3hxvA1 GLN 221 HB3 0.01 -0.08 0.14 -0.04 2.02 2.04 3hxvA1 GLN 221 HG2 0.01 0.19 -0.02 -0.04 2.40 2.54 3hxvA1 GLN 221 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.29 3hxvA1 GLN 221 HE21 0.04 -0.02 -0.12 -0.04 6.97 6.83 3hxvA1 GLN 221 HE22 0.04 0.20 -0.10 -0.04 7.69 7.79 3hxvA1 ALA 222 H 0.00 0.15 0.14 -0.55 8.40 8.14 3hxvA1 ALA 222 HA -0.01 0.18 0.29 -0.75 4.34 4.04 3hxvA1 ALA 222 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3hxvA1 ASP 223 H -0.00 0.01 -0.22 -0.55 8.40 7.65 3hxvA1 ASP 223 HA -0.00 0.16 0.52 -0.75 4.63 4.55 3hxvA1 ASP 223 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 3hxvA1 ASP 223 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 3hxvA1 GLY 224 H -0.01 0.44 -0.51 -0.55 8.43 7.80 3hxvA1 GLY 224 HA2 -0.02 0.11 0.25 -0.51 4.01 3.84 3hxvA1 GLY 224 HA3 -0.01 0.13 0.59 -0.51 4.01 4.21 3hxvA1 THR 225 H -0.01 -0.08 -0.23 -0.55 8.28 7.42 3hxvA1 THR 225 HA -0.03 0.15 0.51 -0.75 4.39 4.26 3hxvA1 THR 225 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 3hxvA1 THR 225 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 3hxvA1 MET 226 H -0.09 0.17 0.11 -0.55 8.47 8.12 3hxvA1 MET 226 HA -0.09 0.18 0.76 -0.75 4.52 4.62 3hxvA1 MET 226 HB2 -0.48 -0.02 0.12 -0.04 2.15 1.73 3hxvA1 MET 226 HB3 -0.89 0.00 -0.13 -0.04 2.03 0.98 3hxvA1 MET 226 HG2 -0.43 0.07 -0.15 -0.04 2.63 2.08 3hxvA1 MET 226 HG3 -1.28 -0.04 -0.08 -0.04 2.56 1.11 3hxvA1 MET 226 HE3 -0.58 0.02 -0.14 -0.04 2.10 1.36 3hxvA1 GLU 227 H 0.08 0.59 0.19 -0.55 8.60 8.91 3hxvA1 GLU 227 HA 0.12 0.20 0.94 -0.75 4.29 4.80 3hxvA1 GLU 227 HB2 0.08 0.01 0.14 -0.04 2.09 2.28 3hxvA1 GLU 227 HB3 0.08 0.11 0.02 -0.04 1.99 2.16 3hxvA1 GLU 227 HG2 0.05 0.03 -0.05 -0.04 2.34 2.32 3hxvA1 GLU 227 HG3 0.04 -0.09 -0.17 -0.04 2.34 2.08 3hxvA1 PRO 228 HA 0.07 0.18 0.57 -0.51 4.44 4.75 3hxvA1 PRO 228 HB2 0.05 0.03 0.00 -0.04 2.28 2.32 3hxvA1 PRO 228 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 3hxvA1 PRO 228 HG2 0.10 0.01 0.09 -0.04 2.03 2.19 3hxvA1 PRO 228 HG3 0.22 0.00 0.09 -0.04 2.03 2.30 3hxvA1 PRO 228 HD2 0.10 0.07 0.21 -0.04 3.68 4.02 3hxvA1 PRO 228 HD3 0.18 0.21 0.29 -0.04 3.65 4.28 3hxvA1 LEU 229 H -0.03 0.50 0.11 -0.55 8.37 8.40 3hxvA1 LEU 229 HA 0.05 0.12 0.57 -0.75 4.35 4.34 3hxvA1 LEU 229 HB2 0.01 -0.03 -0.23 -0.04 1.64 1.35 3hxvA1 LEU 229 HB3 0.07 0.17 -0.04 -0.04 1.64 1.80 3hxvA1 LEU 229 HG 0.05 -0.16 -0.62 -0.04 1.64 0.88 3hxvA1 LEU 229 HD13 0.11 0.01 -0.27 -0.04 0.93 0.75 3hxvA1 LEU 229 HD23 0.11 0.05 -0.24 -0.04 0.89 0.76 3hxvA1 PRO 230 HA -0.00 0.05 0.35 -0.51 4.44 4.33 3hxvA1 PRO 230 HB2 0.00 -0.00 -0.00 -0.04 2.28 2.23 3hxvA1 PRO 230 HB3 0.00 -0.00 0.07 -0.04 2.02 2.04 3hxvA1 PRO 230 HG2 0.02 0.10 0.03 -0.04 2.03 2.14 3hxvA1 PRO 230 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 3hxvA1 PRO 230 HD2 0.05 0.17 0.04 -0.04 3.68 3.89 3hxvA1 PRO 230 HD3 0.04 0.14 0.20 -0.04 3.65 3.99 3hxvA1 LYS 231 H 0.01 0.20 -0.19 -0.55 8.42 7.89 3hxvA1 LYS 231 HA -0.07 0.00 0.91 -0.75 4.32 4.41 3hxvA1 LYS 231 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 3hxvA1 LYS 231 HB3 -0.05 0.00 0.02 -0.04 1.79 1.72 3hxvA1 LYS 231 HG2 -0.03 0.00 -0.08 -0.04 1.46 1.31 3hxvA1 LYS 231 HG3 -0.02 -0.07 -0.27 -0.04 1.46 1.06 3hxvA1 LYS 231 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 3hxvA1 LYS 231 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 3hxvA1 LYS 231 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3hxvA1 LYS 231 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3hxvA1 PRO 232 HA -0.09 0.28 0.62 -0.51 4.44 4.75 3hxvA1 PRO 232 HB2 -1.10 -0.07 0.04 -0.04 2.28 1.11 3hxvA1 PRO 232 HB3 -0.55 0.00 0.10 -0.04 2.02 1.53 3hxvA1 PRO 232 HG2 -0.33 -0.02 0.09 -0.04 2.03 1.72 3hxvA1 PRO 232 HG3 -0.20 0.08 0.10 -0.04 2.03 1.96 3hxvA1 PRO 232 HD2 -0.20 0.07 0.21 -0.04 3.68 3.72 3hxvA1 PRO 232 HD3 -0.13 0.28 0.10 -0.04 3.65 3.86 3hxvA1 SER 233 H 0.19 0.53 0.40 -0.55 8.46 9.03 3hxvA1 SER 233 HA 0.14 0.11 0.96 -0.75 4.49 4.95 3hxvA1 SER 233 HB2 0.50 -0.05 0.11 -0.04 3.95 4.47 3hxvA1 SER 233 HB3 0.48 0.13 0.32 -0.04 3.93 4.81 3hxvA1 VAL 234 H 0.20 0.54 0.45 -0.55 8.24 8.87 3hxvA1 VAL 234 HA 0.19 0.34 1.24 -0.75 4.13 5.15 3hxvA1 VAL 234 HB -0.02 -0.13 0.14 -0.04 2.12 2.07 3hxvA1 VAL 234 HG13 0.09 0.01 -0.17 -0.04 0.97 0.85 3hxvA1 VAL 234 HG23 0.26 0.03 -0.17 -0.04 0.95 1.03 3hxvA1 ASP 235 H -0.02 0.70 0.34 -0.55 8.40 8.86 3hxvA1 ASP 235 HA 0.28 0.15 0.90 -0.75 4.63 5.22 3hxvA1 ASP 235 HB2 -0.20 0.03 -0.04 -0.04 2.71 2.46 3hxvA1 ASP 235 HB3 -0.20 0.00 0.07 -0.04 2.70 2.53 3hxvA1 THR 236 H -0.32 0.51 0.31 -0.55 8.28 8.23 3hxvA1 THR 236 HA -0.10 0.29 1.32 -0.75 4.39 5.15 3hxvA1 THR 236 HB 0.18 0.09 0.16 -0.04 4.32 4.71 3hxvA1 THR 236 HG23 -0.07 0.05 -0.11 -0.04 1.22 1.05 3hxvA1 GLY 237 H 0.15 0.68 0.38 -0.55 8.43 9.09 3hxvA1 GLY 237 HA2 -0.14 0.26 0.65 -0.51 4.01 4.27 3hxvA1 GLY 237 HA3 -0.11 -0.08 0.32 -0.51 4.01 3.63 3hxvA1 MET 238 H -0.46 0.69 0.37 -0.55 8.47 8.52 3hxvA1 MET 238 HA -0.25 0.31 1.18 -0.75 4.52 5.00 3hxvA1 MET 238 HB2 -1.60 -0.04 0.03 -0.04 2.15 0.51 3hxvA1 MET 238 HB3 -1.13 0.00 0.15 -0.04 2.03 1.01 3hxvA1 MET 238 HG2 -0.44 -0.09 -0.30 -0.04 2.63 1.75 3hxvA1 MET 238 HG3 -0.29 0.20 0.04 -0.04 2.56 2.47 3hxvA1 MET 238 HE3 -0.83 -0.01 -0.08 -0.04 2.10 1.15 3hxvA1 GLY 239 H -0.16 0.43 0.28 -0.55 8.43 8.44 3hxvA1 GLY 239 HA2 -0.00 0.15 0.70 -0.51 4.01 4.34 3hxvA1 GLY 239 HA3 -0.12 0.04 0.46 -0.51 4.01 3.87 3hxvA1 LEU 240 H -0.07 0.67 0.45 -0.55 8.37 8.87 3hxvA1 LEU 240 HA -0.18 0.11 0.41 -0.75 4.35 3.94 3hxvA1 LEU 240 HB2 -0.16 0.04 0.10 -0.04 1.64 1.58 3hxvA1 LEU 240 HB3 -0.06 -0.07 0.23 -0.04 1.64 1.69 3hxvA1 LEU 240 HG -0.07 -0.03 -0.19 -0.04 1.64 1.31 3hxvA1 LEU 240 HD13 -0.10 0.03 0.02 -0.04 0.93 0.84 3hxvA1 LEU 240 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 3hxvA1 GLU 241 H 0.03 0.10 -0.02 -0.55 8.60 8.17 3hxvA1 GLU 241 HA 0.01 0.07 0.42 -0.75 4.29 4.04 3hxvA1 GLU 241 HB2 0.16 0.03 0.08 -0.04 2.09 2.32 3hxvA1 GLU 241 HB3 0.21 0.07 0.06 -0.04 1.99 2.29 3hxvA1 GLU 241 HG2 0.23 0.09 0.03 -0.04 2.34 2.66 3hxvA1 GLU 241 HG3 0.07 -0.01 0.04 -0.04 2.34 2.40 3hxvA1 ARG 242 H -0.07 0.05 -0.25 -0.55 8.46 7.64 3hxvA1 ARG 242 HA -0.06 0.10 0.43 -0.75 4.34 4.05 3hxvA1 ARG 242 HB2 -0.11 0.04 0.19 -0.04 1.90 1.98 3hxvA1 ARG 242 HB3 -0.06 0.06 -0.00 -0.04 1.80 1.75 3hxvA1 ARG 242 HG2 -0.15 0.01 0.06 -0.04 1.67 1.56 3hxvA1 ARG 242 HG3 -0.16 -0.13 0.09 -0.04 1.67 1.42 3hxvA1 ARG 242 HD2 -0.17 -0.00 0.16 -0.04 3.22 3.17 3hxvA1 ARG 242 HD3 -0.14 0.05 0.02 -0.04 3.22 3.12 3hxvA1 ILE 243 H -0.13 0.52 -0.05 -0.55 8.25 8.05 3hxvA1 ILE 243 HA -0.16 0.10 0.56 -0.75 4.18 3.92 3hxvA1 ILE 243 HB -0.16 -0.02 0.06 -0.04 1.89 1.73 3hxvA1 ILE 243 HG12 -0.12 -0.00 -0.04 -0.04 1.49 1.28 3hxvA1 ILE 243 HG13 -0.37 0.01 -0.07 -0.04 1.21 0.73 3hxvA1 ILE 243 HG23 -0.19 0.02 -0.00 -0.04 0.93 0.71 3hxvA1 ILE 243 HD13 -0.13 0.01 0.03 -0.04 0.88 0.75 3hxvA1 ALA 244 H -0.12 0.48 -0.18 -0.55 8.40 8.04 3hxvA1 ALA 244 HA -0.17 0.06 0.43 -0.75 4.34 3.90 3hxvA1 ALA 244 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 3hxvA1 ALA 245 H -0.06 0.40 -0.28 -0.55 8.40 7.91 3hxvA1 ALA 245 HA -0.02 -0.04 0.28 -0.75 4.34 3.80 3hxvA1 ALA 245 HB3 0.00 0.03 -0.22 -0.04 1.41 1.18 3hxvA1 VAL 246 H -0.10 0.34 -0.17 -0.55 8.24 7.75 3hxvA1 VAL 246 HA -0.21 0.11 0.45 -0.75 4.13 3.73 3hxvA1 VAL 246 HB -0.35 0.06 0.18 -0.04 2.12 1.97 3hxvA1 VAL 246 HG13 -0.89 0.00 -0.11 -0.04 0.97 -0.07 3hxvA1 VAL 246 HG23 -0.45 0.03 0.05 -0.04 0.95 0.54 3hxvA1 LEU 247 H -0.28 0.53 -0.10 -0.55 8.37 7.98 3hxvA1 LEU 247 HA -0.38 0.10 0.38 -0.75 4.35 3.71 3hxvA1 LEU 247 HB2 -0.29 -0.01 0.12 -0.04 1.64 1.41 3hxvA1 LEU 247 HB3 -0.28 -0.07 0.06 -0.04 1.64 1.31 3hxvA1 LEU 247 HG -0.42 0.04 0.06 -0.04 1.64 1.27 3hxvA1 LEU 247 HD13 -0.96 -0.05 -0.06 -0.04 0.93 -0.18 3hxvA1 LEU 247 HD23 -0.29 0.01 0.04 -0.04 0.89 0.60 3hxvA1 GLN 248 H -0.19 0.39 -0.36 -0.55 8.47 7.77 3hxvA1 GLN 248 HA -0.11 0.14 0.70 -0.75 4.36 4.34 3hxvA1 GLN 248 HB2 -0.05 0.02 0.07 -0.04 2.15 2.15 3hxvA1 GLN 248 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.05 3hxvA1 GLN 248 HG2 -0.05 0.11 -0.05 -0.04 2.40 2.36 3hxvA1 GLN 248 HG3 -0.10 0.06 -0.01 -0.04 2.39 2.29 3hxvA1 GLN 248 HE21 -0.03 -0.40 0.11 -0.04 6.97 6.61 3hxvA1 GLN 248 HE22 -0.06 0.34 0.00 -0.04 7.69 7.93 3hxvA1 HIS 249 H -0.35 0.37 -0.42 -0.55 8.41 7.47 3hxvA1 HIS 249 HA 0.04 0.10 0.34 -0.75 4.63 4.35 3hxvA1 HIS 249 HB2 0.01 0.10 0.01 -0.04 3.26 3.34 3hxvA1 HIS 249 HB3 0.03 -0.09 0.18 -0.04 3.20 3.28 3hxvA1 HIS 249 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 3hxvA1 HIS 249 HE1 -0.02 -0.03 0.04 -0.04 7.75 7.70 3hxvA1 VAL 250 H 0.05 0.50 -0.06 -0.55 8.24 8.18 3hxvA1 VAL 250 HA 0.10 0.16 0.77 -0.75 4.13 4.41 3hxvA1 VAL 250 HB 0.05 -0.24 0.11 -0.04 2.12 1.99 3hxvA1 VAL 250 HG13 0.06 0.10 -0.17 -0.04 0.97 0.91 3hxvA1 VAL 250 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.62 3hxvA1 ASN 251 H 0.04 0.01 0.14 -0.55 8.53 8.17 3hxvA1 ASN 251 HA -0.25 0.29 0.83 -0.75 4.76 4.88 3hxvA1 ASN 251 HB2 -0.01 -0.07 0.04 -0.04 2.88 2.80 3hxvA1 ASN 251 HB3 -0.20 0.03 0.03 -0.04 2.79 2.61 3hxvA1 ASN 251 HD21 0.41 0.11 -0.12 -0.04 7.03 7.39 3hxvA1 ASN 251 HD22 0.54 0.05 -0.13 -0.04 7.74 8.16 3hxvA1 SER 252 H -0.02 0.01 0.11 -0.55 8.46 8.02 3hxvA1 SER 252 HA -0.09 0.26 0.92 -0.75 4.49 4.82 3hxvA1 SER 252 HB2 0.01 0.09 0.05 -0.04 3.95 4.06 3hxvA1 SER 252 HB3 0.03 0.00 0.09 -0.04 3.93 4.01 3hxvA1 ASN 253 H -0.13 0.72 0.30 -0.55 8.53 8.86 3hxvA1 ASN 253 HA -0.05 0.11 0.44 -0.75 4.76 4.50 3hxvA1 ASN 253 HB2 -0.50 0.10 0.05 -0.04 2.88 2.48 3hxvA1 ASN 253 HB3 -0.09 -0.10 -0.05 -0.04 2.79 2.50 3hxvA1 ASN 253 HD21 -0.26 0.04 -0.01 -0.04 7.03 6.76 3hxvA1 ASN 253 HD22 -0.48 -0.04 -0.16 -0.04 7.74 7.02 3hxvA1 TYR 254 H -0.01 0.11 -0.30 -0.55 8.29 7.53 3hxvA1 TYR 254 HA -0.16 0.06 0.37 -0.75 4.56 4.08 3hxvA1 TYR 254 HB2 -0.10 0.02 0.00 -0.04 3.06 2.94 3hxvA1 TYR 254 HB3 -0.11 0.06 0.06 -0.04 2.98 2.94 3hxvA1 TYR 254 HD2 -0.43 0.00 0.01 -0.04 7.15 6.69 3hxvA1 TYR 254 HE2 -0.31 0.06 -0.02 -0.04 6.85 6.54 3hxvA1 ASP 255 H 0.06 0.37 -0.54 -0.55 8.40 7.74 3hxvA1 ASP 255 HA 0.09 0.20 0.80 -0.75 4.63 4.97 3hxvA1 ASP 255 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 3hxvA1 ASP 255 HB3 0.05 0.07 0.11 -0.04 2.70 2.89 3hxvA1 ILE 256 H 0.10 0.27 -0.23 -0.55 8.25 7.84 3hxvA1 ILE 256 HA 0.03 0.24 0.53 -0.75 4.18 4.23 3hxvA1 ILE 256 HB 0.01 -0.08 0.09 -0.04 1.89 1.87 3hxvA1 ILE 256 HG12 0.23 0.26 0.10 -0.04 1.49 2.05 3hxvA1 ILE 256 HG13 0.05 -0.35 -0.18 -0.04 1.21 0.69 3hxvA1 ILE 256 HG23 0.02 0.07 -0.05 -0.04 0.93 0.93 3hxvA1 ILE 256 HD13 0.06 0.01 0.07 -0.04 0.88 0.97 3hxvA1 ASP 257 H 0.01 0.20 0.15 -0.55 8.40 8.21 3hxvA1 ASP 257 HA 0.02 0.16 0.33 -0.75 4.63 4.39 3hxvA1 ASP 257 HB2 -0.00 0.05 0.07 -0.04 2.71 2.79 3hxvA1 ASP 257 HB3 0.00 0.17 0.15 -0.04 2.70 2.99 3hxvA1 LEU 258 H -0.02 0.02 -0.13 -0.55 8.37 7.69 3hxvA1 LEU 258 HA -0.08 0.11 0.40 -0.75 4.35 4.02 3hxvA1 LEU 258 HB2 -0.10 -0.07 0.13 -0.04 1.64 1.56 3hxvA1 LEU 258 HB3 -0.19 -0.03 0.06 -0.04 1.64 1.43 3hxvA1 LEU 258 HG -0.20 0.07 -0.02 -0.04 1.64 1.45 3hxvA1 LEU 258 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.70 3hxvA1 LEU 258 HD23 -0.75 -0.00 -0.28 -0.04 0.89 -0.18 3hxvA1 PHE 259 H 0.10 0.15 -0.24 -0.55 8.34 7.80 3hxvA1 PHE 259 HA 0.03 0.03 0.48 -0.75 4.62 4.40 3hxvA1 PHE 259 HB2 0.02 0.09 0.05 -0.04 3.15 3.27 3hxvA1 PHE 259 HB3 0.16 0.09 0.02 -0.04 3.06 3.29 3hxvA1 PHE 259 HD2 0.01 0.07 -0.02 -0.04 7.28 7.29 3hxvA1 PHE 259 HE2 -0.20 -0.01 -0.22 -0.04 7.38 6.91 3hxvA1 PHE 259 HZ -0.48 0.01 -0.04 -0.04 7.32 6.77 3hxvA1 ARG 260 H 0.12 0.54 -0.22 -0.55 8.46 8.34 3hxvA1 ARG 260 HA 0.10 0.08 0.48 -0.75 4.34 4.24 3hxvA1 ARG 260 HB2 0.05 0.04 0.06 -0.04 1.90 2.01 3hxvA1 ARG 260 HB3 0.05 -0.04 -0.03 -0.04 1.80 1.74 3hxvA1 ARG 260 HG2 0.07 -0.04 0.04 -0.04 1.67 1.69 3hxvA1 ARG 260 HG3 0.09 0.05 -0.19 -0.04 1.67 1.57 3hxvA1 ARG 260 HD2 0.04 -0.02 -0.15 -0.04 3.22 3.05 3hxvA1 ARG 260 HD3 0.04 -0.07 -0.03 -0.04 3.22 3.12 3hxvA1 THR 261 H 0.03 0.50 -0.13 -0.55 8.28 8.13 3hxvA1 THR 261 HA 0.02 0.05 0.45 -0.75 4.39 4.15 3hxvA1 THR 261 HB -0.02 0.10 0.13 -0.04 4.32 4.49 3hxvA1 THR 261 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 3hxvA1 LEU 262 H 0.01 0.43 -0.10 -0.55 8.37 8.17 3hxvA1 LEU 262 HA 0.01 0.02 0.37 -0.75 4.35 4.00 3hxvA1 LEU 262 HB2 -0.07 0.14 0.12 -0.04 1.64 1.79 3hxvA1 LEU 262 HB3 0.11 0.02 0.11 -0.04 1.64 1.83 3hxvA1 LEU 262 HG 0.08 -0.05 -0.06 -0.04 1.64 1.56 3hxvA1 LEU 262 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 3hxvA1 LEU 262 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 3hxvA1 ILE 263 H 0.13 0.78 -0.14 -0.55 8.25 8.47 3hxvA1 ILE 263 HA 0.08 -0.04 0.44 -0.75 4.18 3.90 3hxvA1 ILE 263 HB 0.10 0.20 0.16 -0.04 1.89 2.31 3hxvA1 ILE 263 HG12 0.07 -0.09 -0.17 -0.04 1.49 1.27 3hxvA1 ILE 263 HG13 0.25 -0.04 0.05 -0.04 1.21 1.43 3hxvA1 ILE 263 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 3hxvA1 ILE 263 HD13 0.12 0.02 -0.05 -0.04 0.88 0.93 3hxvA1 GLN 264 H 0.04 0.52 -0.22 -0.55 8.47 8.27 3hxvA1 GLN 264 HA 0.01 0.02 0.50 -0.75 4.36 4.14 3hxvA1 GLN 264 HB2 0.02 0.18 0.19 -0.04 2.15 2.49 3hxvA1 GLN 264 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 3hxvA1 GLN 264 HG2 0.01 -0.05 0.06 -0.04 2.40 2.38 3hxvA1 GLN 264 HG3 0.02 0.15 0.11 -0.04 2.39 2.63 3hxvA1 GLN 264 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3hxvA1 GLN 264 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 3hxvA1 ALA 265 H 0.02 0.43 -0.26 -0.55 8.40 8.04 3hxvA1 ALA 265 HA 0.00 0.03 0.48 -0.75 4.34 4.10 3hxvA1 ALA 265 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 3hxvA1 VAL 266 H 0.04 0.46 -0.12 -0.55 8.24 8.06 3hxvA1 VAL 266 HA 0.07 0.00 0.41 -0.75 4.13 3.85 3hxvA1 VAL 266 HB 0.03 0.13 0.15 -0.04 2.12 2.39 3hxvA1 VAL 266 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.84 3hxvA1 VAL 266 HG23 0.10 0.06 -0.04 -0.04 0.95 1.04 3hxvA1 ALA 267 H 0.00 0.58 -0.16 -0.55 8.40 8.28 3hxvA1 ALA 267 HA -0.04 -0.10 0.38 -0.75 4.34 3.83 3hxvA1 ALA 267 HB3 -0.01 0.10 0.04 -0.04 1.41 1.50 3hxvA1 LYS 268 H -0.01 0.44 -0.23 -0.55 8.42 8.07 3hxvA1 LYS 268 HA -0.01 0.04 0.38 -0.75 4.32 3.97 3hxvA1 LYS 268 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 3hxvA1 LYS 268 HB3 -0.01 0.10 0.18 -0.04 1.79 2.03 3hxvA1 LYS 268 HG2 -0.01 0.00 -0.20 -0.04 1.46 1.22 3hxvA1 LYS 268 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 3hxvA1 LYS 268 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 3hxvA1 LYS 268 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 3hxvA1 LYS 268 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3hxvA1 LYS 268 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3hxvA1 VAL 269 H 0.00 0.47 -0.13 -0.55 8.24 8.04 3hxvA1 VAL 269 HA 0.00 0.08 0.39 -0.75 4.13 3.85 3hxvA1 VAL 269 HB 0.08 -0.06 0.11 -0.04 2.12 2.21 3hxvA1 VAL 269 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.95 3hxvA1 VAL 269 HG23 0.14 0.01 -0.07 -0.04 0.95 0.99 3hxvA1 THR 270 H -0.07 0.38 -0.28 -0.55 8.28 7.76 3hxvA1 THR 270 HA -0.23 0.08 0.81 -0.75 4.39 4.30 3hxvA1 THR 270 HB -0.25 -0.01 -0.02 -0.04 4.32 4.01 3hxvA1 THR 270 HG23 -0.56 -0.02 -0.04 -0.04 1.22 0.56 3hxvA1 GLY 271 H -0.05 0.41 -0.14 -0.55 8.43 8.11 3hxvA1 GLY 271 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 3hxvA1 GLY 271 HA3 -0.04 0.07 0.57 -0.51 4.01 4.09 3hxvA1 ALA 272 H -0.06 0.03 -0.13 -0.55 8.40 7.69 3hxvA1 ALA 272 HA -0.04 0.13 0.60 -0.75 4.34 4.27 3hxvA1 ALA 272 HB3 -0.06 -0.03 0.01 -0.04 1.41 1.30 3hxvA1 THR 273 H -0.03 0.00 0.20 -0.55 8.28 7.90 3hxvA1 THR 273 HA -0.02 0.27 0.93 -0.75 4.39 4.82 3hxvA1 THR 273 HB -0.01 -0.03 0.03 -0.04 4.32 4.27 3hxvA1 THR 273 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.10 3hxvA1 ASP 274 H -0.03 0.05 0.15 -0.55 8.40 8.02 3hxvA1 ASP 274 HA -0.02 0.13 0.63 -0.75 4.63 4.62 3hxvA1 ASP 274 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 3hxvA1 ASP 274 HB3 -0.03 -0.00 0.26 -0.04 2.70 2.89 3hxvA1 LEU 275 H -0.01 0.33 0.21 -0.55 8.37 8.34 3hxvA1 LEU 275 HA -0.02 0.08 0.24 -0.75 4.35 3.89 3hxvA1 LEU 275 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 3hxvA1 LEU 275 HB3 -0.00 0.00 0.12 -0.04 1.64 1.72 3hxvA1 LEU 275 HG -0.01 0.17 0.04 -0.04 1.64 1.80 3hxvA1 LEU 275 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 3hxvA1 LEU 275 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 3hxvA1 SER 276 H -0.03 -0.02 -0.79 -0.55 8.46 7.08 3hxvA1 SER 276 HA -0.04 0.22 0.78 -0.75 4.49 4.70 3hxvA1 SER 276 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 3hxvA1 SER 276 HB3 -0.02 -0.01 -0.05 -0.04 3.93 3.81 3hxvA1 ASN 277 H -0.05 0.34 -0.02 -0.55 8.53 8.25 3hxvA1 ASN 277 HA -0.06 0.07 0.47 -0.75 4.76 4.49 3hxvA1 ASN 277 HB2 -0.04 0.07 0.18 -0.04 2.88 3.05 3hxvA1 ASN 277 HB3 -0.05 -0.03 0.12 -0.04 2.79 2.78 3hxvA1 ASN 277 HD21 -0.04 0.09 0.02 -0.04 7.03 7.06 3hxvA1 ASN 277 HD22 -0.04 0.03 0.06 -0.04 7.74 7.76 3hxvA1 LYS 278 H -0.10 0.22 0.23 -0.55 8.42 8.22 3hxvA1 LYS 278 HA -0.20 0.10 0.33 -0.75 4.32 3.80 3hxvA1 LYS 278 HB2 -0.26 0.10 0.21 -0.04 1.87 1.88 3hxvA1 LYS 278 HB3 -0.17 0.08 0.20 -0.04 1.79 1.87 3hxvA1 LYS 278 HG2 -0.12 -0.02 0.08 -0.04 1.46 1.35 3hxvA1 LYS 278 HG3 -0.16 -0.06 -0.27 -0.04 1.46 0.93 3hxvA1 LYS 278 HD2 -0.46 0.12 0.01 -0.04 1.69 1.32 3hxvA1 LYS 278 HD3 -0.29 0.04 0.04 -0.04 1.68 1.42 3hxvA1 LYS 278 HE2 -0.11 0.00 -0.01 -0.04 2.99 2.83 3hxvA1 LYS 278 HE3 -0.14 -0.07 -0.07 -0.04 2.99 2.67 3hxvA1 SER 279 H -0.07 0.13 -0.31 -0.55 8.46 7.67 3hxvA1 SER 279 HA -0.19 0.07 0.44 -0.75 4.49 4.05 3hxvA1 SER 279 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 3hxvA1 SER 279 HB3 0.05 0.07 -0.06 -0.04 3.93 3.95 3hxvA1 LEU 280 H -0.10 0.42 -0.31 -0.55 8.37 7.84 3hxvA1 LEU 280 HA -0.05 0.00 0.43 -0.75 4.35 3.97 3hxvA1 LEU 280 HB2 -0.07 0.00 -0.00 -0.04 1.64 1.52 3hxvA1 LEU 280 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.54 3hxvA1 LEU 280 HG -0.06 0.00 -0.05 -0.04 1.64 1.50 3hxvA1 LEU 280 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.72 3hxvA1 LEU 280 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 3hxvA1 ARG 281 H -0.22 0.31 -0.23 -0.55 8.46 7.77 3hxvA1 ARG 281 HA -0.24 0.06 0.46 -0.75 4.34 3.88 3hxvA1 ARG 281 HB2 -0.51 0.17 0.15 -0.04 1.90 1.67 3hxvA1 ARG 281 HB3 -1.37 -0.06 0.03 -0.04 1.80 0.35 3hxvA1 ARG 281 HG2 -0.34 0.01 -0.02 -0.04 1.67 1.28 3hxvA1 ARG 281 HG3 -0.28 0.09 -0.02 -0.04 1.67 1.42 3hxvA1 ARG 281 HD2 -0.93 -0.10 -0.01 -0.04 3.22 2.14 3hxvA1 ARG 281 HD3 -0.22 0.05 -0.04 -0.04 3.22 2.96 3hxvA1 VAL 282 H -0.32 0.52 -0.10 -0.55 8.24 7.79 3hxvA1 VAL 282 HA -0.33 -0.00 0.38 -0.75 4.13 3.42 3hxvA1 VAL 282 HB -0.70 0.06 0.13 -0.04 2.12 1.57 3hxvA1 VAL 282 HG13 -0.92 -0.01 -0.16 -0.04 0.97 -0.16 3hxvA1 VAL 282 HG23 -0.43 0.07 -0.08 -0.04 0.95 0.47 3hxvA1 ILE 283 H -0.17 0.59 -0.17 -0.55 8.25 7.95 3hxvA1 ILE 283 HA 0.05 -0.02 0.43 -0.75 4.18 3.89 3hxvA1 ILE 283 HB 0.06 0.10 0.11 -0.04 1.89 2.12 3hxvA1 ILE 283 HG12 0.16 0.00 0.06 -0.04 1.49 1.67 3hxvA1 ILE 283 HG13 -0.03 0.03 0.06 -0.04 1.21 1.24 3hxvA1 ILE 283 HG23 0.41 -0.01 -0.14 -0.04 0.93 1.15 3hxvA1 ILE 283 HD13 0.03 -0.02 -0.20 -0.04 0.88 0.64 3hxvA1 ALA 284 H 0.06 0.54 -0.21 -0.55 8.40 8.25 3hxvA1 ALA 284 HA 0.19 0.02 0.38 -0.75 4.34 4.17 3hxvA1 ALA 284 HB3 0.30 0.02 0.05 -0.04 1.41 1.74 3hxvA1 ASP 285 H 0.18 0.63 -0.18 -0.55 8.40 8.48 3hxvA1 ASP 285 HA 0.41 0.03 0.54 -0.75 4.63 4.86 3hxvA1 ASP 285 HB2 0.37 0.05 0.15 -0.04 2.71 3.24 3hxvA1 ASP 285 HB3 0.16 0.21 0.22 -0.04 2.70 3.25 3hxvA1 HIS 286 H 0.22 0.68 -0.06 -0.55 8.41 8.71 3hxvA1 HIS 286 HA 0.17 -0.10 0.36 -0.75 4.63 4.31 3hxvA1 HIS 286 HB2 0.16 0.11 0.17 -0.04 3.26 3.65 3hxvA1 HIS 286 HB3 0.16 -0.05 -0.01 -0.04 3.20 3.26 3hxvA1 HIS 286 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.83 3hxvA1 HIS 286 HE1 0.07 0.01 0.01 -0.04 7.75 7.79 3hxvA1 ILE 287 H 0.34 0.71 -0.11 -0.55 8.25 8.64 3hxvA1 ILE 287 HA -0.05 -0.03 0.43 -0.75 4.18 3.78 3hxvA1 ILE 287 HB -0.10 0.05 0.07 -0.04 1.89 1.86 3hxvA1 ILE 287 HG12 -0.26 0.05 -0.21 -0.04 1.49 1.03 3hxvA1 ILE 287 HG13 -0.24 -0.06 -0.15 -0.04 1.21 0.71 3hxvA1 ILE 287 HG23 0.03 0.05 -0.01 -0.04 0.93 0.96 3hxvA1 ILE 287 HD13 -0.89 -0.00 -0.03 -0.04 0.88 -0.09 3hxvA1 ARG 288 H 0.10 0.40 -0.36 -0.55 8.46 8.04 3hxvA1 ARG 288 HA -0.16 0.02 0.36 -0.75 4.34 3.81 3hxvA1 ARG 288 HB2 0.06 0.10 0.20 -0.04 1.90 2.22 3hxvA1 ARG 288 HB3 -0.65 -0.07 -0.00 -0.04 1.80 1.03 3hxvA1 ARG 288 HG2 -0.08 -0.06 0.01 -0.04 1.67 1.49 3hxvA1 ARG 288 HG3 0.09 0.28 0.16 -0.04 1.67 2.15 3hxvA1 ARG 288 HD2 -0.21 -0.05 -0.05 -0.04 3.22 2.87 3hxvA1 ARG 288 HD3 -0.32 0.00 -0.05 -0.04 3.22 2.81 3hxvA1 SER 289 H 0.13 0.36 -0.02 -0.55 8.46 8.39 3hxvA1 SER 289 HA 0.18 0.05 0.42 -0.75 4.49 4.39 3hxvA1 SER 289 HB2 0.05 -0.01 -0.05 -0.04 3.95 3.90 3hxvA1 SER 289 HB3 0.21 -0.10 0.01 -0.04 3.93 4.01 3hxvA1 CYS 290 H 0.10 0.71 -0.09 -0.55 8.50 8.66 3hxvA1 CYS 290 HA 0.02 -0.01 0.30 -0.75 4.58 4.14 3hxvA1 CYS 290 HB2 0.18 0.07 0.08 -0.04 2.97 3.26 3hxvA1 CYS 290 HB3 0.14 -0.04 -0.03 -0.04 2.97 3.01 3hxvA1 ALA 291 H -0.08 0.71 -0.07 -0.55 8.40 8.42 3hxvA1 ALA 291 HA -0.13 0.01 0.35 -0.75 4.34 3.81 3hxvA1 ALA 291 HB3 -0.25 0.01 0.06 -0.04 1.41 1.18 3hxvA1 PHE 292 H 0.03 0.52 -0.16 -0.55 8.34 8.17 3hxvA1 PHE 292 HA -0.08 0.02 0.45 -0.75 4.62 4.25 3hxvA1 PHE 292 HB2 -0.20 0.23 0.13 -0.04 3.15 3.26 3hxvA1 PHE 292 HB3 0.09 -0.06 -0.05 -0.04 3.06 2.99 3hxvA1 PHE 292 HD2 -0.36 0.12 0.05 -0.04 7.28 7.05 3hxvA1 PHE 292 HE2 -0.19 0.04 0.02 -0.04 7.38 7.22 3hxvA1 PHE 292 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.09 3hxvA1 LEU 293 H 0.04 0.57 -0.20 -0.55 8.37 8.24 3hxvA1 LEU 293 HA -0.01 -0.02 0.39 -0.75 4.35 3.95 3hxvA1 LEU 293 HB2 -0.07 0.14 0.12 -0.04 1.64 1.80 3hxvA1 LEU 293 HB3 -0.11 -0.07 -0.07 -0.04 1.64 1.35 3hxvA1 LEU 293 HG -0.16 0.09 0.03 -0.04 1.64 1.56 3hxvA1 LEU 293 HD13 -0.37 -0.04 -0.15 -0.04 0.93 0.33 3hxvA1 LEU 293 HD23 -0.73 -0.03 -0.06 -0.04 0.89 0.03 3hxvA1 ILE 294 H -0.02 0.52 -0.15 -0.55 8.25 8.04 3hxvA1 ILE 294 HA 0.00 0.29 0.55 -0.75 4.18 4.27 3hxvA1 ILE 294 HB -0.05 0.05 0.17 -0.04 1.89 2.02 3hxvA1 ILE 294 HG12 0.01 0.08 0.05 -0.04 1.49 1.58 3hxvA1 ILE 294 HG13 -0.01 0.05 0.09 -0.04 1.21 1.30 3hxvA1 ILE 294 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 3hxvA1 ILE 294 HD13 -0.00 -0.05 -0.06 -0.04 0.88 0.73 3hxvA1 ALA 295 H -0.07 0.52 -0.11 -0.55 8.40 8.20 3hxvA1 ALA 295 HA -0.05 0.03 0.42 -0.75 4.34 3.98 3hxvA1 ALA 295 HB3 -0.12 0.02 0.01 -0.04 1.41 1.28 3hxvA1 ASP 296 H 0.03 0.38 -0.45 -0.55 8.40 7.81 3hxvA1 ASP 296 HA 0.04 0.11 0.65 -0.75 4.63 4.67 3hxvA1 ASP 296 HB2 0.07 0.11 0.13 -0.04 2.71 2.98 3hxvA1 ASP 296 HB3 0.07 -0.13 0.22 -0.04 2.70 2.83 3hxvA1 GLY 297 H 0.02 0.51 -0.53 -0.55 8.43 7.88 3hxvA1 GLY 297 HA2 0.03 0.02 0.21 -0.51 4.01 3.76 3hxvA1 GLY 297 HA3 0.05 0.09 0.53 -0.51 4.01 4.17 3hxvA1 VAL 298 H 0.05 0.55 0.03 -0.55 8.24 8.32 3hxvA1 VAL 298 HA 0.09 0.06 0.59 -0.75 4.13 4.11 3hxvA1 VAL 298 HB 0.05 -0.06 -0.23 -0.04 2.12 1.83 3hxvA1 VAL 298 HG13 0.15 -0.02 -0.30 -0.04 0.97 0.76 3hxvA1 VAL 298 HG23 0.16 0.03 -0.11 -0.04 0.95 0.99 3hxvA1 MET 299 H 0.06 0.14 0.16 -0.55 8.47 8.29 3hxvA1 MET 299 HA 0.03 0.21 0.88 -0.75 4.52 4.89 3hxvA1 MET 299 HB2 0.04 -0.06 0.08 -0.04 2.15 2.16 3hxvA1 MET 299 HB3 0.03 0.07 0.03 -0.04 2.03 2.12 3hxvA1 MET 299 HG2 0.03 0.07 -0.31 -0.04 2.63 2.38 3hxvA1 MET 299 HG3 0.02 -0.02 -0.03 -0.04 2.56 2.49 3hxvA1 MET 299 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 3hxvA1 PRO 300 HA 0.06 0.11 0.49 -0.51 4.44 4.59 3hxvA1 PRO 300 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 3hxvA1 PRO 300 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 3hxvA1 PRO 300 HG2 0.03 0.07 0.07 -0.04 2.03 2.15 3hxvA1 PRO 300 HG3 0.03 0.01 0.01 -0.04 2.03 2.03 3hxvA1 PRO 300 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 3hxvA1 PRO 300 HD3 0.03 0.20 0.18 -0.04 3.65 4.02 3hxvA1 SER 301 H 0.11 0.41 0.05 -0.55 8.46 8.47 3hxvA1 SER 301 HA 0.05 0.19 0.49 -0.75 4.49 4.46 3hxvA1 SER 301 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 3hxvA1 SER 301 HB3 0.05 0.24 -0.25 -0.04 3.93 3.93 3hxvA1 ASN 302 H 0.01 0.22 0.08 -0.55 8.53 8.31 3hxvA1 ASN 302 HA -0.05 0.22 0.86 -0.75 4.76 5.03 3hxvA1 ASN 302 HB2 -0.07 0.03 0.08 -0.04 2.88 2.88 3hxvA1 ASN 302 HB3 -0.20 0.01 0.18 -0.04 2.79 2.75 3hxvA1 ASN 302 HD21 -0.03 0.08 -0.05 -0.04 7.03 6.98 3hxvA1 ASN 302 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.65 3hxvA1 GLU 303 H 0.06 0.12 -0.27 -0.55 8.60 7.96 3hxvA1 GLU 303 HA -0.01 0.00 0.83 -0.75 4.29 4.35 3hxvA1 GLU 303 HB2 0.02 0.00 -0.01 -0.04 2.09 2.06 3hxvA1 GLU 303 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 3hxvA1 GLU 303 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 3hxvA1 GLU 303 HG3 -0.04 0.16 -0.07 -0.04 2.34 2.35 3hxvA1 ASN 304 H 0.06 0.22 0.10 -0.55 8.53 8.37 3hxvA1 ASN 304 HA 0.04 0.10 0.33 -0.75 4.76 4.49 3hxvA1 ASN 304 HB2 0.03 0.07 -0.16 -0.04 2.88 2.78 3hxvA1 ASN 304 HB3 -0.00 0.06 0.17 -0.04 2.79 2.98 3hxvA1 ASN 304 HD21 0.00 0.09 -0.02 -0.04 7.03 7.06 3hxvA1 ASN 304 HD22 0.01 0.00 -0.12 -0.04 7.74 7.59 3hxvA1 ARG 305 H 0.02 0.23 0.19 -0.55 8.46 8.34 3hxvA1 ARG 305 HA 0.04 0.04 0.35 -0.75 4.34 4.01 3hxvA1 ARG 305 HB2 0.10 0.02 0.15 -0.04 1.90 2.13 3hxvA1 ARG 305 HB3 0.32 0.03 -0.02 -0.04 1.80 2.09 3hxvA1 ARG 305 HG2 -0.49 -0.02 0.02 -0.04 1.67 1.15 3hxvA1 ARG 305 HG3 -0.10 -0.07 0.10 -0.04 1.67 1.57 3hxvA1 ARG 305 HD2 0.07 -0.01 0.04 -0.04 3.22 3.27 3hxvA1 ARG 305 HD3 0.25 -0.02 0.02 -0.04 3.22 3.43 3hxvA1 GLY 306 H 0.11 0.20 -0.01 -0.55 8.43 8.18 3hxvA1 GLY 306 HA2 0.12 0.11 0.30 -0.51 4.01 4.03 3hxvA1 GLY 306 HA3 0.10 0.14 0.31 -0.51 4.01 4.06 3hxvA1 TYR 307 H 0.21 0.32 -0.67 -0.55 8.29 7.61 3hxvA1 TYR 307 HA 0.03 0.30 0.56 -0.75 4.56 4.71 3hxvA1 TYR 307 HB2 0.05 -0.19 -0.49 -0.04 3.06 2.39 3hxvA1 TYR 307 HB3 0.05 0.07 -0.23 -0.04 2.98 2.83 3hxvA1 TYR 307 HD2 0.05 0.10 0.01 -0.04 7.15 7.27 3hxvA1 TYR 307 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 3hxvA1 VAL 308 H 0.14 0.42 -0.15 -0.55 8.24 8.10 3hxvA1 VAL 308 HA -0.06 0.00 0.47 -0.75 4.13 3.78 3hxvA1 VAL 308 HB 0.35 0.12 0.07 -0.04 2.12 2.62 3hxvA1 VAL 308 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.03 3hxvA1 VAL 308 HG23 0.08 0.04 -0.01 -0.04 0.95 1.02 3hxvA1 LEU 309 H 0.14 0.53 -0.20 -0.55 8.37 8.29 3hxvA1 LEU 309 HA -0.00 0.00 0.36 -0.75 4.35 3.96 3hxvA1 LEU 309 HB2 0.05 0.02 -0.05 -0.04 1.64 1.63 3hxvA1 LEU 309 HB3 0.07 0.12 0.01 -0.04 1.64 1.80 3hxvA1 LEU 309 HG 0.03 -0.03 -0.37 -0.04 1.64 1.23 3hxvA1 LEU 309 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3hxvA1 LEU 309 HD23 0.03 -0.00 -0.31 -0.04 0.89 0.58 3hxvA1 ARG 310 H 0.02 0.64 -0.06 -0.55 8.46 8.52 3hxvA1 ARG 310 HA -0.04 0.01 0.45 -0.75 4.34 4.00 3hxvA1 ARG 310 HB2 0.05 -0.05 0.20 -0.04 1.90 2.06 3hxvA1 ARG 310 HB3 0.05 0.09 0.28 -0.04 1.80 2.17 3hxvA1 ARG 310 HG2 -0.05 -0.02 -0.18 -0.04 1.67 1.37 3hxvA1 ARG 310 HG3 -0.09 -0.06 0.01 -0.04 1.67 1.49 3hxvA1 ARG 310 HD2 0.21 0.12 -0.09 -0.04 3.22 3.41 3hxvA1 ARG 310 HD3 0.07 0.04 -0.06 -0.04 3.22 3.23 3hxvA1 ARG 311 H -0.24 0.68 -0.20 -0.55 8.46 8.15 3hxvA1 ARG 311 HA -0.26 0.00 0.43 -0.75 4.34 3.76 3hxvA1 ARG 311 HB2 -0.23 0.00 0.20 -0.04 1.90 1.83 3hxvA1 ARG 311 HB3 -0.19 0.00 -0.01 -0.04 1.80 1.56 3hxvA1 ARG 311 HG2 -0.52 0.00 0.05 -0.04 1.67 1.16 3hxvA1 ARG 311 HG3 -1.09 0.00 0.05 -0.04 1.67 0.58 3hxvA1 ARG 311 HD2 -0.19 0.00 -0.02 -0.04 3.22 2.97 3hxvA1 ARG 311 HD3 -0.40 -0.07 -0.02 -0.04 3.22 2.69 3hxvA1 ILE 312 H -0.12 0.61 -0.10 -0.55 8.25 8.10 3hxvA1 ILE 312 HA -0.19 0.02 0.47 -0.75 4.18 3.73 3hxvA1 ILE 312 HB -0.09 0.10 0.11 -0.04 1.89 1.97 3hxvA1 ILE 312 HG12 -0.18 -0.05 0.01 -0.04 1.49 1.22 3hxvA1 ILE 312 HG13 -0.09 0.22 0.09 -0.04 1.21 1.39 3hxvA1 ILE 312 HG23 -0.46 -0.02 -0.04 -0.04 0.93 0.36 3hxvA1 ILE 312 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 3hxvA1 ILE 313 H -0.07 0.70 -0.04 -0.55 8.25 8.29 3hxvA1 ILE 313 HA -0.13 -0.01 0.40 -0.75 4.18 3.68 3hxvA1 ILE 313 HB -0.06 0.12 0.15 -0.04 1.89 2.06 3hxvA1 ILE 313 HG12 0.24 -0.07 0.00 -0.04 1.49 1.62 3hxvA1 ILE 313 HG13 0.06 0.09 0.05 -0.04 1.21 1.37 3hxvA1 ILE 313 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 3hxvA1 ILE 313 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.79 3hxvA1 ARG 314 H -0.20 0.63 -0.12 -0.55 8.46 8.22 3hxvA1 ARG 314 HA -0.17 0.00 0.37 -0.75 4.34 3.79 3hxvA1 ARG 314 HB2 -0.43 0.02 0.17 -0.04 1.90 1.62 3hxvA1 ARG 314 HB3 -1.10 -0.01 0.07 -0.04 1.80 0.72 3hxvA1 ARG 314 HG2 -0.65 -0.06 0.03 -0.04 1.67 0.96 3hxvA1 ARG 314 HG3 -0.35 0.20 0.12 -0.04 1.67 1.60 3hxvA1 ARG 314 HD2 -0.49 -0.02 0.03 -0.04 3.22 2.70 3hxvA1 ARG 314 HD3 -1.78 0.06 0.07 -0.04 3.22 1.53 3hxvA1 ARG 315 H -0.11 0.53 -0.14 -0.55 8.46 8.19 3hxvA1 ARG 315 HA 0.02 0.02 0.54 -0.75 4.34 4.16 3hxvA1 ARG 315 HB2 0.06 0.09 0.18 -0.04 1.90 2.18 3hxvA1 ARG 315 HB3 0.23 -0.02 -0.00 -0.04 1.80 1.96 3hxvA1 ARG 315 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 3hxvA1 ARG 315 HG3 -0.06 0.02 0.06 -0.04 1.67 1.65 3hxvA1 ARG 315 HD2 -0.01 -0.15 -0.23 -0.04 3.22 2.80 3hxvA1 ARG 315 HD3 -0.01 0.00 -0.14 -0.04 3.22 3.03 3hxvA1 ALA 316 H -0.01 0.61 -0.16 -0.55 8.40 8.30 3hxvA1 ALA 316 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 3hxvA1 ALA 316 HB3 -0.49 0.03 0.10 -0.04 1.41 1.00 3hxvA1 VAL 317 H -0.14 0.60 -0.06 -0.55 8.24 8.09 3hxvA1 VAL 317 HA 0.18 -0.03 0.45 -0.75 4.13 3.98 3hxvA1 VAL 317 HB 0.18 0.12 0.16 -0.04 2.12 2.55 3hxvA1 VAL 317 HG13 0.15 -0.00 -0.08 -0.04 0.97 1.00 3hxvA1 VAL 317 HG23 -0.16 0.01 0.05 -0.04 0.95 0.82 3hxvA1 ARG 318 H 0.10 0.60 -0.15 -0.55 8.46 8.46 3hxvA1 ARG 318 HA 0.00 0.01 0.43 -0.75 4.34 4.03 3hxvA1 ARG 318 HB2 0.03 0.13 0.16 -0.04 1.90 2.18 3hxvA1 ARG 318 HB3 -0.06 0.09 0.12 -0.04 1.80 1.90 3hxvA1 ARG 318 HG2 -0.09 -0.02 0.02 -0.04 1.67 1.54 3hxvA1 ARG 318 HG3 -0.13 -0.02 -0.03 -0.04 1.67 1.45 3hxvA1 ARG 318 HD2 -0.13 -0.07 -0.14 -0.04 3.22 2.84 3hxvA1 ARG 318 HD3 -0.10 0.00 -0.05 -0.04 3.22 3.03 3hxvA1 HIS 319 H 0.13 0.54 -0.15 -0.55 8.41 8.38 3hxvA1 HIS 319 HA -0.03 0.02 0.49 -0.75 4.63 4.35 3hxvA1 HIS 319 HB2 -0.02 0.12 0.17 -0.04 3.26 3.50 3hxvA1 HIS 319 HB3 -0.06 -0.06 0.02 -0.04 3.20 3.06 3hxvA1 HIS 319 HD2 -0.01 0.20 -0.06 -0.04 6.97 7.06 3hxvA1 HIS 319 HE1 -0.09 0.03 -0.05 -0.04 7.75 7.60 3hxvA1 GLY 320 H 0.18 0.46 -0.22 -0.55 8.43 8.31 3hxvA1 GLY 320 HA2 -0.30 -0.00 0.42 -0.51 4.01 3.62 3hxvA1 GLY 320 HA3 -0.32 0.03 0.30 -0.51 4.01 3.51 3hxvA1 ASN 321 H 0.04 0.46 -0.18 -0.55 8.53 8.30 3hxvA1 ASN 321 HA -0.02 0.10 0.51 -0.75 4.76 4.59 3hxvA1 ASN 321 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.88 3hxvA1 ASN 321 HB3 -0.02 0.20 0.23 -0.04 2.79 3.16 3hxvA1 ASN 321 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3hxvA1 ASN 321 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.68 3hxvA1 MET 322 H -0.06 0.45 -0.07 -0.55 8.47 8.25 3hxvA1 MET 322 HA -0.05 0.04 0.39 -0.75 4.52 4.15 3hxvA1 MET 322 HB2 -0.11 0.01 0.13 -0.04 2.15 2.15 3hxvA1 MET 322 HB3 -0.06 0.04 0.10 -0.04 2.03 2.07 3hxvA1 MET 322 HG2 -0.04 0.00 0.03 -0.04 2.63 2.57 3hxvA1 MET 322 HG3 -0.06 0.00 0.06 -0.04 2.56 2.53 3hxvA1 MET 322 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 3hxvA1 LEU 323 H -0.07 0.32 -0.43 -0.55 8.37 7.64 3hxvA1 LEU 323 HA -0.06 0.02 0.55 -0.75 4.35 4.12 3hxvA1 LEU 323 HB2 -0.14 0.11 0.07 -0.04 1.64 1.63 3hxvA1 LEU 323 HB3 -0.10 -0.06 0.02 -0.04 1.64 1.46 3hxvA1 LEU 323 HG -0.04 0.10 -0.05 -0.04 1.64 1.61 3hxvA1 LEU 323 HD13 -0.09 -0.06 -0.23 -0.04 0.93 0.52 3hxvA1 LEU 323 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.72 3hxvA1 GLY 324 H -0.07 0.34 -0.41 -0.55 8.43 7.74 3hxvA1 GLY 324 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 3hxvA1 GLY 324 HA3 -0.05 0.05 0.52 -0.51 4.01 4.02 3hxvA1 ALA 325 H -0.13 0.42 0.10 -0.55 8.40 8.24 3hxvA1 ALA 325 HA -0.10 0.23 0.54 -0.75 4.34 4.25 3hxvA1 ALA 325 HB3 -0.24 -0.04 0.04 -0.04 1.41 1.13 3hxvA1 LYS 326 H -0.00 0.14 0.23 -0.55 8.42 8.23 3hxvA1 LYS 326 HA 0.01 0.15 0.59 -0.75 4.32 4.32 3hxvA1 LYS 326 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 3hxvA1 LYS 326 HB3 0.02 -0.07 0.05 -0.04 1.79 1.75 3hxvA1 LYS 326 HG2 0.00 -0.08 0.04 -0.04 1.46 1.38 3hxvA1 LYS 326 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 3hxvA1 LYS 326 HD2 -0.02 0.28 0.16 -0.04 1.69 2.07 3hxvA1 LYS 326 HD3 -0.01 -0.08 0.06 -0.04 1.68 1.61 3hxvA1 LYS 326 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 3hxvA1 LYS 326 HE3 -0.02 0.03 0.06 -0.04 2.99 3.02 3hxvA1 GLU 327 H 0.07 0.17 0.02 -0.55 8.60 8.32 3hxvA1 GLU 327 HA 0.08 0.16 0.78 -0.75 4.29 4.57 3hxvA1 GLU 327 HB2 0.09 -0.05 0.09 -0.04 2.09 2.18 3hxvA1 GLU 327 HB3 0.06 0.06 -0.09 -0.04 1.99 1.97 3hxvA1 GLU 327 HG2 0.06 -0.07 -0.00 -0.04 2.34 2.28 3hxvA1 GLU 327 HG3 0.09 0.12 -0.13 -0.04 2.34 2.38 3hxvA1 THR 328 H 0.13 0.12 0.10 -0.55 8.28 8.08 3hxvA1 THR 328 HA 0.18 -0.03 0.39 -0.75 4.39 4.18 3hxvA1 THR 328 HB 0.26 0.03 0.09 -0.04 4.32 4.66 3hxvA1 THR 328 HG23 0.19 -0.03 -0.02 -0.04 1.22 1.32 3hxvA1 PHE 329 H -0.02 -0.09 0.24 -0.55 8.34 7.91 3hxvA1 PHE 329 HA -0.07 0.26 0.98 -0.75 4.62 5.04 3hxvA1 PHE 329 HB2 0.01 0.04 -0.07 -0.04 3.15 3.09 3hxvA1 PHE 329 HB3 0.03 0.30 -0.08 -0.04 3.06 3.27 3hxvA1 PHE 329 HD2 0.09 0.05 -0.17 -0.04 7.28 7.21 3hxvA1 PHE 329 HE2 0.13 0.03 -0.02 -0.04 7.38 7.48 3hxvA1 PHE 329 HZ -0.01 0.14 -0.03 -0.04 7.32 7.38 3hxvA1 PHE 330 H -0.57 0.03 0.15 -0.55 8.34 7.40 3hxvA1 PHE 330 HA -0.41 0.14 0.19 -0.75 4.62 3.79 3hxvA1 PHE 330 HB2 -0.86 0.03 0.10 -0.04 3.15 2.38 3hxvA1 PHE 330 HB3 -0.26 0.01 0.07 -0.04 3.06 2.83 3hxvA1 PHE 330 HD2 -0.05 0.03 -0.04 -0.04 7.28 7.18 3hxvA1 PHE 330 HE2 0.05 0.04 -0.04 -0.04 7.38 7.38 3hxvA1 PHE 330 HZ 0.08 -0.01 -0.51 -0.04 7.32 6.84 3hxvA1 TYR 331 H 0.17 0.10 -0.17 -0.55 8.29 7.84 3hxvA1 TYR 331 HA -0.21 0.06 0.37 -0.75 4.56 4.03 3hxvA1 TYR 331 HB2 -0.08 0.05 0.19 -0.04 3.06 3.18 3hxvA1 TYR 331 HB3 -0.05 -0.06 0.00 -0.04 2.98 2.82 3hxvA1 TYR 331 HD2 -0.03 -0.10 -0.18 -0.04 7.15 6.80 3hxvA1 TYR 331 HE2 0.00 0.05 -0.14 -0.04 6.85 6.72 3hxvA1 LYS 332 H -0.60 0.32 -0.57 -0.55 8.42 7.02 3hxvA1 LYS 332 HA -0.38 0.03 0.40 -0.75 4.32 3.61 3hxvA1 LYS 332 HB2 -0.21 0.27 0.09 -0.04 1.87 1.98 3hxvA1 LYS 332 HB3 -0.20 -0.01 0.12 -0.04 1.79 1.66 3hxvA1 LYS 332 HG2 -0.57 -0.05 -0.00 -0.04 1.46 0.80 3hxvA1 LYS 332 HG3 -1.13 -0.12 -0.04 -0.04 1.46 0.13 3hxvA1 LYS 332 HD2 -0.09 0.07 0.11 -0.04 1.69 1.75 3hxvA1 LYS 332 HD3 -0.11 -0.02 0.04 -0.04 1.68 1.55 3hxvA1 LYS 332 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 3hxvA1 LYS 332 HE3 -0.03 0.15 0.06 -0.04 2.99 3.13 3hxvA1 LEU 333 H -0.22 0.43 -0.48 -0.55 8.37 7.55 3hxvA1 LEU 333 HA -0.08 0.16 0.62 -0.75 4.35 4.29 3hxvA1 LEU 333 HB2 -0.24 0.15 0.07 -0.04 1.64 1.58 3hxvA1 LEU 333 HB3 -0.08 -0.08 0.06 -0.04 1.64 1.49 3hxvA1 LEU 333 HG 0.05 0.07 -0.12 -0.04 1.64 1.60 3hxvA1 LEU 333 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.04 3hxvA1 LEU 333 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 3hxvA1 VAL 334 H -0.16 0.41 -0.23 -0.55 8.24 7.70 3hxvA1 VAL 334 HA -0.18 0.04 0.40 -0.75 4.13 3.64 3hxvA1 VAL 334 HB -0.09 0.08 0.12 -0.04 2.12 2.19 3hxvA1 VAL 334 HG13 -0.14 0.00 -0.11 -0.04 0.97 0.68 3hxvA1 VAL 334 HG23 -0.16 -0.00 0.01 -0.04 0.95 0.75 3hxvA1 GLY 335 H -0.08 0.20 -0.14 -0.55 8.43 7.86 3hxvA1 GLY 335 HA2 -0.07 0.02 0.39 -0.51 4.01 3.85 3hxvA1 GLY 335 HA3 -0.06 0.11 0.25 -0.51 4.01 3.81 3hxvA1 PRO 336 HA -0.04 0.04 0.43 -0.51 4.44 4.36 3hxvA1 PRO 336 HB2 -0.05 0.09 0.02 -0.04 2.28 2.30 3hxvA1 PRO 336 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 3hxvA1 PRO 336 HG2 -0.05 0.11 0.10 -0.04 2.03 2.15 3hxvA1 PRO 336 HG3 -0.04 0.03 0.06 -0.04 2.03 2.05 3hxvA1 PRO 336 HD2 -0.08 -0.03 -0.24 -0.04 3.68 3.29 3hxvA1 PRO 336 HD3 -0.06 0.10 0.08 -0.04 3.65 3.74 3hxvA1 LEU 337 H -0.09 0.54 -0.35 -0.55 8.37 7.92 3hxvA1 LEU 337 HA -0.08 -0.00 0.40 -0.75 4.35 3.91 3hxvA1 LEU 337 HB2 -0.11 0.05 0.05 -0.04 1.64 1.58 3hxvA1 LEU 337 HB3 -0.14 0.13 0.15 -0.04 1.64 1.73 3hxvA1 LEU 337 HG -0.10 -0.03 -0.28 -0.04 1.64 1.19 3hxvA1 LEU 337 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 3hxvA1 LEU 337 HD23 -0.16 -0.02 -0.16 -0.04 0.89 0.51 3hxvA1 ILE 338 H -0.10 0.67 -0.02 -0.55 8.25 8.24 3hxvA1 ILE 338 HA -0.08 -0.07 0.43 -0.75 4.18 3.71 3hxvA1 ILE 338 HB -0.07 0.19 0.19 -0.04 1.89 2.15 3hxvA1 ILE 338 HG12 -0.14 -0.10 -0.07 -0.04 1.49 1.14 3hxvA1 ILE 338 HG13 -0.16 0.07 0.02 -0.04 1.21 1.10 3hxvA1 ILE 338 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3hxvA1 ILE 338 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.60 3hxvA1 ASP 339 H -0.05 0.49 -0.31 -0.55 8.40 7.99 3hxvA1 ASP 339 HA -0.03 -0.00 0.32 -0.75 4.63 4.16 3hxvA1 ASP 339 HB2 -0.04 0.16 0.12 -0.04 2.71 2.92 3hxvA1 ASP 339 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 3hxvA1 VAL 340 H -0.05 0.42 -0.32 -0.55 8.24 7.74 3hxvA1 VAL 340 HA -0.04 0.17 0.95 -0.75 4.13 4.46 3hxvA1 VAL 340 HB -0.08 -0.17 0.17 -0.04 2.12 2.00 3hxvA1 VAL 340 HG13 -0.05 0.05 -0.03 -0.04 0.97 0.90 3hxvA1 VAL 340 HG23 -0.11 0.03 -0.02 -0.04 0.95 0.81 3hxvA1 MET 341 H -0.02 0.45 -0.13 -0.55 8.47 8.22 3hxvA1 MET 341 HA -0.01 0.07 0.51 -0.75 4.52 4.34 3hxvA1 MET 341 HB2 0.05 0.14 0.07 -0.04 2.15 2.37 3hxvA1 MET 341 HB3 0.14 -0.15 -0.15 -0.04 2.03 1.83 3hxvA1 MET 341 HG2 0.01 0.28 -0.04 -0.04 2.63 2.84 3hxvA1 MET 341 HG3 0.27 -0.05 -0.12 -0.04 2.56 2.62 3hxvA1 MET 341 HE3 0.08 -0.02 -0.11 -0.04 2.10 2.01 3hxvA1 GLY 342 H -0.00 0.25 -0.22 -0.55 8.43 7.91 3hxvA1 GLY 342 HA2 0.00 0.13 0.27 -0.51 4.01 3.90 3hxvA1 GLY 342 HA3 0.01 -0.02 0.41 -0.51 4.01 3.90 3hxvA1 SER 343 H 0.02 0.16 0.20 -0.55 8.46 8.30 3hxvA1 SER 343 HA 0.02 0.11 0.42 -0.75 4.49 4.28 3hxvA1 SER 343 HB2 0.02 0.03 0.11 -0.04 3.95 4.08 3hxvA1 SER 343 HB3 0.02 0.04 0.13 -0.04 3.93 4.08 3hxvA1 ALA 344 H 0.04 0.27 -0.19 -0.55 8.40 7.97 3hxvA1 ALA 344 HA 0.06 0.07 0.49 -0.75 4.34 4.21 3hxvA1 ALA 344 HB3 0.03 0.05 0.09 -0.04 1.41 1.53 3hxvA1 GLY 345 H 0.08 0.48 -0.67 -0.55 8.43 7.78 3hxvA1 GLY 345 HA2 0.31 0.13 0.75 -0.51 4.01 4.69 3hxvA1 GLY 345 HA3 0.08 0.08 0.24 -0.51 4.01 3.90 3hxvA1 GLU 346 H 0.06 0.45 -0.27 -0.55 8.60 8.30 3hxvA1 GLU 346 HA -0.00 0.04 0.27 -0.75 4.29 3.85 3hxvA1 GLU 346 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 3hxvA1 GLU 346 HB3 0.02 0.04 0.15 -0.04 1.99 2.16 3hxvA1 GLU 346 HG2 0.05 0.08 0.12 -0.04 2.34 2.55 3hxvA1 GLU 346 HG3 0.03 -0.02 -0.06 -0.04 2.34 2.25 3hxvA1 ASP 347 H 0.06 0.15 -0.23 -0.55 8.40 7.84 3hxvA1 ASP 347 HA -0.00 0.11 0.42 -0.75 4.63 4.40 3hxvA1 ASP 347 HB2 0.10 -0.01 0.00 -0.04 2.71 2.76 3hxvA1 ASP 347 HB3 0.03 0.09 -0.05 -0.04 2.70 2.72 3hxvA1 LEU 348 H -0.13 0.15 -0.32 -0.55 8.37 7.51 3hxvA1 LEU 348 HA -0.23 0.10 0.52 -0.75 4.35 3.98 3hxvA1 LEU 348 HB2 -0.94 -0.03 -0.00 -0.04 1.64 0.63 3hxvA1 LEU 348 HB3 -0.44 0.12 0.10 -0.04 1.64 1.38 3hxvA1 LEU 348 HG -0.29 0.01 -0.27 -0.04 1.64 1.05 3hxvA1 LEU 348 HD13 -0.32 0.00 -0.08 -0.04 0.93 0.50 3hxvA1 LEU 348 HD23 -0.63 -0.01 -0.11 -0.04 0.89 0.10 3hxvA1 LYS 349 H -0.10 0.63 -0.00 -0.55 8.42 8.39 3hxvA1 LYS 349 HA -0.08 -0.01 0.40 -0.75 4.32 3.87 3hxvA1 LYS 349 HB2 -0.05 0.01 0.04 -0.04 1.87 1.83 3hxvA1 LYS 349 HB3 -0.04 0.08 0.10 -0.04 1.79 1.89 3hxvA1 LYS 349 HG2 -0.03 0.01 -0.17 -0.04 1.46 1.23 3hxvA1 LYS 349 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.35 3hxvA1 LYS 349 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 3hxvA1 LYS 349 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 3hxvA1 LYS 349 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3hxvA1 LYS 349 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 3hxvA1 ARG 350 H -0.05 0.53 -0.21 -0.55 8.46 8.17 3hxvA1 ARG 350 HA -0.03 0.00 0.39 -0.75 4.34 3.95 3hxvA1 ARG 350 HB2 -0.02 0.02 0.12 -0.04 1.90 1.98 3hxvA1 ARG 350 HB3 -0.03 0.15 0.11 -0.04 1.80 1.98 3hxvA1 ARG 350 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.46 3hxvA1 ARG 350 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.64 3hxvA1 ARG 350 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 3hxvA1 ARG 350 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3hxvA1 GLN 351 H -0.07 0.32 -0.56 -0.55 8.47 7.61 3hxvA1 GLN 351 HA -0.04 0.15 0.91 -0.75 4.36 4.63 3hxvA1 GLN 351 HB2 -0.07 0.10 0.16 -0.04 2.15 2.30 3hxvA1 GLN 351 HB3 -0.05 -0.15 0.21 -0.04 2.02 1.99 3hxvA1 GLN 351 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.27 3hxvA1 GLN 351 HG3 -0.03 -0.03 -0.20 -0.04 2.39 2.09 3hxvA1 GLN 351 HE21 -0.01 0.57 0.23 -0.04 6.97 7.71 3hxvA1 GLN 351 HE22 -0.04 0.20 0.12 -0.04 7.69 7.94 3hxvA1 GLN 352 H -0.06 0.49 -0.24 -0.55 8.47 8.12 3hxvA1 GLN 352 HA -0.09 0.06 0.31 -0.75 4.36 3.88 3hxvA1 GLN 352 HB2 -0.07 0.11 0.15 -0.04 2.15 2.31 3hxvA1 GLN 352 HB3 -0.04 -0.01 0.15 -0.04 2.02 2.07 3hxvA1 GLN 352 HG2 -0.03 -0.03 -0.25 -0.04 2.40 2.04 3hxvA1 GLN 352 HG3 -0.06 -0.07 -0.06 -0.04 2.39 2.15 3hxvA1 GLN 352 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.90 3hxvA1 GLN 352 HE22 -0.03 -0.07 -0.06 -0.04 7.69 7.49 3hxvA1 ALA 353 H -0.03 0.20 -0.08 -0.55 8.40 7.95 3hxvA1 ALA 353 HA -0.02 0.04 0.32 -0.75 4.34 3.93 3hxvA1 ALA 353 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3hxvA1 GLN 354 H -0.03 0.16 -0.26 -0.55 8.47 7.78 3hxvA1 GLN 354 HA -0.03 0.02 0.45 -0.75 4.36 4.05 3hxvA1 GLN 354 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 3hxvA1 GLN 354 HB3 -0.03 0.16 0.12 -0.04 2.02 2.22 3hxvA1 GLN 354 HG2 -0.02 0.03 -0.17 -0.04 2.40 2.19 3hxvA1 GLN 354 HG3 -0.02 -0.06 0.04 -0.04 2.39 2.31 3hxvA1 GLN 354 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3hxvA1 GLN 354 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 3hxvA1 VAL 355 H -0.06 0.67 -0.02 -0.55 8.24 8.28 3hxvA1 VAL 355 HA -0.05 0.03 0.45 -0.75 4.13 3.81 3hxvA1 VAL 355 HB -0.10 0.11 0.14 -0.04 2.12 2.23 3hxvA1 VAL 355 HG13 -0.12 -0.03 -0.03 -0.04 0.97 0.74 3hxvA1 VAL 355 HG23 -0.10 0.04 0.00 -0.04 0.95 0.85 3hxvA1 GLU 356 H -0.04 0.70 -0.05 -0.55 8.60 8.66 3hxvA1 GLU 356 HA 0.02 -0.02 0.48 -0.75 4.29 4.01 3hxvA1 GLU 356 HB2 0.00 0.13 0.16 -0.04 2.09 2.34 3hxvA1 GLU 356 HB3 0.10 -0.06 -0.00 -0.04 1.99 1.99 3hxvA1 GLU 356 HG2 0.07 0.12 0.11 -0.04 2.34 2.60 3hxvA1 GLU 356 HG3 -0.02 0.07 0.08 -0.04 2.34 2.43 3hxvA1 GLN 357 H -0.05 0.56 -0.16 -0.55 8.47 8.28 3hxvA1 GLN 357 HA -0.13 0.00 0.44 -0.75 4.36 3.91 3hxvA1 GLN 357 HB2 -0.06 0.00 0.13 -0.04 2.15 2.18 3hxvA1 GLN 357 HB3 -0.04 0.00 0.15 -0.04 2.02 2.08 3hxvA1 GLN 357 HG2 -0.05 0.00 0.01 -0.04 2.40 2.32 3hxvA1 GLN 357 HG3 -0.05 0.00 -0.10 -0.04 2.39 2.20 3hxvA1 GLN 357 HE21 -0.11 0.01 0.02 -0.04 6.97 6.85 3hxvA1 GLN 357 HE22 -0.07 -0.07 0.10 -0.04 7.69 7.61 3hxvA1 VAL 358 H -0.03 0.58 -0.08 -0.55 8.24 8.17 3hxvA1 VAL 358 HA -0.01 0.04 0.48 -0.75 4.13 3.88 3hxvA1 VAL 358 HB -0.02 0.11 0.19 -0.04 2.12 2.37 3hxvA1 VAL 358 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3hxvA1 VAL 358 HG23 -0.01 0.07 0.08 -0.04 0.95 1.04 3hxvA1 LEU 359 H -0.01 0.57 -0.13 -0.55 8.37 8.26 3hxvA1 LEU 359 HA 0.07 0.03 0.43 -0.75 4.35 4.13 3hxvA1 LEU 359 HB2 0.04 0.12 0.15 -0.04 1.64 1.90 3hxvA1 LEU 359 HB3 0.10 -0.14 -0.06 -0.04 1.64 1.49 3hxvA1 LEU 359 HG -0.03 0.18 0.03 -0.04 1.64 1.79 3hxvA1 LEU 359 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.51 3hxvA1 LEU 359 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 3hxvA1 LYS 360 H -0.06 0.63 -0.07 -0.55 8.42 8.38 3hxvA1 LYS 360 HA -0.02 -0.09 0.47 -0.75 4.32 3.93 3hxvA1 LYS 360 HB2 -0.70 0.05 0.12 -0.04 1.87 1.31 3hxvA1 LYS 360 HB3 -0.26 0.08 0.19 -0.04 1.79 1.76 3hxvA1 LYS 360 HG2 -0.22 0.02 -0.14 -0.04 1.46 1.09 3hxvA1 LYS 360 HG3 -0.40 -0.08 0.02 -0.04 1.46 0.97 3hxvA1 LYS 360 HD2 -1.22 -0.01 -0.04 -0.04 1.69 0.38 3hxvA1 LYS 360 HD3 -0.37 0.01 -0.03 -0.04 1.68 1.26 3hxvA1 LYS 360 HE2 -0.22 -0.02 -0.02 -0.04 2.99 2.68 3hxvA1 LYS 360 HE3 -0.22 0.03 -0.03 -0.04 2.99 2.73 3hxvA1 THR 361 H -0.06 0.67 -0.05 -0.55 8.28 8.29 3hxvA1 THR 361 HA -0.02 0.02 0.42 -0.75 4.39 4.05 3hxvA1 THR 361 HB -0.01 0.11 0.20 -0.04 4.32 4.57 3hxvA1 THR 361 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 3hxvA1 GLU 362 H 0.02 0.55 -0.14 -0.55 8.60 8.49 3hxvA1 GLU 362 HA 0.04 0.04 0.44 -0.75 4.29 4.06 3hxvA1 GLU 362 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 3hxvA1 GLU 362 HB3 0.05 0.04 0.15 -0.04 1.99 2.19 3hxvA1 GLU 362 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 3hxvA1 GLU 362 HG3 0.01 -0.03 -0.18 -0.04 2.34 2.10 3hxvA1 GLU 363 H 0.06 0.55 -0.12 -0.55 8.60 8.55 3hxvA1 GLU 363 HA 0.12 0.02 0.46 -0.75 4.29 4.13 3hxvA1 GLU 363 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 3hxvA1 GLU 363 HB3 0.07 0.10 0.20 -0.04 1.99 2.32 3hxvA1 GLU 363 HG2 0.07 0.07 -0.18 -0.04 2.34 2.26 3hxvA1 GLU 363 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 3hxvA1 GLU 364 H 0.04 0.63 -0.06 -0.55 8.60 8.67 3hxvA1 GLU 364 HA 0.05 -0.00 0.49 -0.75 4.29 4.07 3hxvA1 GLU 364 HB2 0.01 0.11 0.19 -0.04 2.09 2.36 3hxvA1 GLU 364 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 3hxvA1 GLU 364 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 3hxvA1 GLU 364 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 3hxvA1 GLN 365 H 0.06 0.58 -0.15 -0.55 8.47 8.42 3hxvA1 GLN 365 HA 0.06 0.03 0.45 -0.75 4.36 4.14 3hxvA1 GLN 365 HB2 0.04 0.01 0.12 -0.04 2.15 2.29 3hxvA1 GLN 365 HB3 0.07 0.09 0.20 -0.04 2.02 2.35 3hxvA1 GLN 365 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.33 3hxvA1 GLN 365 HG3 0.10 0.01 -0.24 -0.04 2.39 2.22 3hxvA1 GLN 365 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 3hxvA1 GLN 365 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 3hxvA1 PHE 366 H 0.21 0.54 -0.08 -0.55 8.34 8.46 3hxvA1 PHE 366 HA 0.05 0.09 0.44 -0.75 4.62 4.45 3hxvA1 PHE 366 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 3hxvA1 PHE 366 HB3 0.01 0.04 0.14 -0.04 3.06 3.20 3hxvA1 PHE 366 HD2 0.01 0.01 0.07 -0.04 7.28 7.34 3hxvA1 PHE 366 HE2 -0.00 0.13 -0.06 -0.04 7.38 7.40 3hxvA1 PHE 366 HZ -0.75 -0.05 -0.06 -0.04 7.32 6.41 3hxvA1 ALA 367 H 0.08 0.53 -0.25 -0.55 8.40 8.22 3hxvA1 ALA 367 HA -0.13 -0.11 0.43 -0.75 4.34 3.78 3hxvA1 ALA 367 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 3hxvA1 ARG 368 H 0.04 0.41 -0.50 -0.55 8.46 7.86 3hxvA1 ARG 368 HA 0.02 0.01 0.48 -0.75 4.34 4.10 3hxvA1 ARG 368 HB2 0.06 0.16 0.10 -0.04 1.90 2.18 3hxvA1 ARG 368 HB3 0.03 -0.07 0.10 -0.04 1.80 1.82 3hxvA1 ARG 368 HG2 0.02 -0.08 0.07 -0.04 1.67 1.64 3hxvA1 ARG 368 HG3 0.04 0.19 0.16 -0.04 1.67 2.03 3hxvA1 ARG 368 HD2 0.03 -0.08 0.03 -0.04 3.22 3.16 3hxvA1 ARG 368 HD3 0.04 0.08 0.12 -0.04 3.22 3.42 3hxvA1 THR 369 H -0.00 0.46 -0.25 -0.55 8.28 7.94 3hxvA1 THR 369 HA 0.10 0.16 0.98 -0.75 4.39 4.88 3hxvA1 THR 369 HB 0.32 -0.14 0.16 -0.04 4.32 4.62 3hxvA1 THR 369 HG23 0.03 0.00 -0.14 -0.04 1.22 1.08 3hxvA1 LEU 370 H -0.23 0.34 0.16 -0.55 8.37 8.09 3hxvA1 LEU 370 HA -0.18 0.06 0.34 -0.75 4.35 3.81 3hxvA1 LEU 370 HB2 -1.14 0.07 -0.01 -0.04 1.64 0.53 3hxvA1 LEU 370 HB3 -0.29 -0.02 0.15 -0.04 1.64 1.43 3hxvA1 LEU 370 HG -0.14 0.01 -0.25 -0.04 1.64 1.21 3hxvA1 LEU 370 HD13 -0.30 -0.02 -0.02 -0.04 0.93 0.55 3hxvA1 LEU 370 HD23 -0.14 0.00 -0.12 -0.04 0.89 0.59 3hxvA1 GLU 371 H -0.06 0.24 -0.01 -0.55 8.60 8.23 3hxvA1 GLU 371 HA -0.01 0.06 0.36 -0.75 4.29 3.95 3hxvA1 GLU 371 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 3hxvA1 GLU 371 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 3hxvA1 GLU 371 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 3hxvA1 GLU 371 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 3hxvA1 ARG 372 H 0.03 0.16 -0.32 -0.55 8.46 7.78 3hxvA1 ARG 372 HA 0.00 0.04 0.45 -0.75 4.34 4.08 3hxvA1 ARG 372 HB2 0.19 0.12 0.08 -0.04 1.90 2.25 3hxvA1 ARG 372 HB3 0.21 -0.02 0.03 -0.04 1.80 1.97 3hxvA1 ARG 372 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 3hxvA1 ARG 372 HG3 0.05 -0.01 0.00 -0.04 1.67 1.67 3hxvA1 ARG 372 HD2 0.07 -0.04 0.02 -0.04 3.22 3.24 3hxvA1 ARG 372 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 3hxvA1 GLY 373 H -0.02 0.70 -0.12 -0.55 8.43 8.44 3hxvA1 GLY 373 HA2 -1.36 -0.03 0.46 -0.51 4.01 2.57 3hxvA1 GLY 373 HA3 -0.90 0.11 0.32 -0.51 4.01 3.03 3hxvA1 LEU 374 H 0.06 0.64 -0.05 -0.55 8.37 8.47 3hxvA1 LEU 374 HA 0.08 -0.02 0.49 -0.75 4.35 4.14 3hxvA1 LEU 374 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 3hxvA1 LEU 374 HB3 0.02 -0.02 -0.00 -0.04 1.64 1.59 3hxvA1 LEU 374 HG 0.18 0.17 0.02 -0.04 1.64 1.97 3hxvA1 LEU 374 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3hxvA1 LEU 374 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.91 3hxvA1 ALA 375 H -0.06 0.64 -0.15 -0.55 8.40 8.29 3hxvA1 ALA 375 HA -0.04 0.01 0.46 -0.75 4.34 4.02 3hxvA1 ALA 375 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 3hxvA1 LEU 376 H -0.21 0.56 -0.12 -0.55 8.37 8.05 3hxvA1 LEU 376 HA -0.09 0.01 0.48 -0.75 4.35 3.99 3hxvA1 LEU 376 HB2 -0.22 0.04 0.10 -0.04 1.64 1.51 3hxvA1 LEU 376 HB3 -0.49 0.12 0.16 -0.04 1.64 1.39 3hxvA1 LEU 376 HG -0.14 -0.03 -0.32 -0.04 1.64 1.10 3hxvA1 LEU 376 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 3hxvA1 LEU 376 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.67 3hxvA1 LEU 377 H -0.17 0.66 -0.12 -0.55 8.37 8.20 3hxvA1 LEU 377 HA -0.06 -0.06 0.38 -0.75 4.35 3.86 3hxvA1 LEU 377 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 3hxvA1 LEU 377 HB3 -0.00 0.13 0.15 -0.04 1.64 1.88 3hxvA1 LEU 377 HG 0.01 0.05 -0.21 -0.04 1.64 1.45 3hxvA1 LEU 377 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.84 3hxvA1 LEU 377 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 3hxvA1 ASP 378 H -0.04 0.72 -0.13 -0.55 8.40 8.41 3hxvA1 ASP 378 HA -0.01 0.03 0.45 -0.75 4.63 4.34 3hxvA1 ASP 378 HB2 -0.02 0.14 0.18 -0.04 2.71 2.96 3hxvA1 ASP 378 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.59 3hxvA1 GLU 379 H -0.03 0.53 -0.18 -0.55 8.60 8.37 3hxvA1 GLU 379 HA -0.01 0.00 0.44 -0.75 4.29 3.96 3hxvA1 GLU 379 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 3hxvA1 GLU 379 HB3 -0.03 0.00 0.25 -0.04 1.99 2.16 3hxvA1 GLU 379 HG2 -0.01 -0.00 -0.35 -0.04 2.34 1.93 3hxvA1 GLU 379 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 3hxvA1 GLU 380 H -0.02 0.61 -0.11 -0.55 8.60 8.53 3hxvA1 GLU 380 HA -0.00 0.04 0.40 -0.75 4.29 3.97 3hxvA1 GLU 380 HB2 -0.01 0.09 0.10 -0.04 2.09 2.24 3hxvA1 GLU 380 HB3 0.00 -0.11 0.02 -0.04 1.99 1.86 3hxvA1 GLU 380 HG2 -0.02 0.21 0.05 -0.04 2.34 2.53 3hxvA1 GLU 380 HG3 -0.01 -0.10 -0.04 -0.04 2.34 2.15 3hxvA1 LEU 381 H -0.01 0.61 -0.12 -0.55 8.37 8.31 3hxvA1 LEU 381 HA 0.00 -0.00 0.52 -0.75 4.35 4.12 3hxvA1 LEU 381 HB2 -0.00 0.08 0.14 -0.04 1.64 1.81 3hxvA1 LEU 381 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 3hxvA1 LEU 381 HG 0.00 0.05 0.01 -0.04 1.64 1.66 3hxvA1 LEU 381 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 3hxvA1 LEU 381 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3hxvA1 ALA 382 H -0.01 0.49 -0.18 -0.55 8.40 8.15 3hxvA1 ALA 382 HA -0.00 0.04 0.42 -0.75 4.34 4.04 3hxvA1 ALA 382 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3hxvA1 LYS 383 H -0.00 0.23 -0.37 -0.55 8.42 7.72 3hxvA1 LYS 383 HA 0.00 0.19 0.84 -0.75 4.32 4.60 3hxvA1 LYS 383 HB2 0.00 -0.07 0.14 -0.04 1.87 1.91 3hxvA1 LYS 383 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.72 3hxvA1 LYS 383 HG2 0.00 0.22 0.08 -0.04 1.46 1.71 3hxvA1 LYS 383 HG3 0.00 0.02 -0.13 -0.04 1.46 1.31 3hxvA1 LYS 383 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 3hxvA1 LYS 383 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3hxvA1 LYS 383 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 3hxvA1 LYS 383 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 3hxvA1 LEU 384 H 0.00 0.30 -0.43 -0.55 8.37 7.70 3hxvA1 LEU 384 HA 0.01 -0.08 0.51 -0.75 4.35 4.04 3hxvA1 LEU 384 HB2 0.01 0.08 0.15 -0.04 1.64 1.85 3hxvA1 LEU 384 HB3 0.00 0.17 0.14 -0.04 1.64 1.91 3hxvA1 LEU 384 HG 0.01 0.06 -0.50 -0.04 1.64 1.17 3hxvA1 LEU 384 HD13 0.01 -0.03 0.00 -0.04 0.93 0.88 3hxvA1 LEU 384 HD23 0.01 -0.05 -0.34 -0.04 0.89 0.47 3hxvA1 SER 385 H 0.01 0.10 0.21 -0.55 8.46 8.23 3hxvA1 SER 385 HA 0.00 0.18 0.91 -0.75 4.49 4.83 3hxvA1 SER 385 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 3hxvA1 SER 385 HB3 0.01 -0.07 0.19 -0.04 3.93 4.02 3hxvA1 GLY 386 H 0.00 0.20 0.11 -0.55 8.43 8.20 3hxvA1 GLY 386 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 3hxvA1 GLY 386 HA3 0.01 0.12 0.87 -0.51 4.01 4.50 3hxvA1 ASP 387 H 0.00 0.10 0.13 -0.55 8.40 8.08 3hxvA1 ASP 387 HA 0.00 0.33 0.74 -0.75 4.63 4.95 3hxvA1 ASP 387 HB2 -0.00 0.12 0.24 -0.04 2.71 3.03 3hxvA1 ASP 387 HB3 -0.00 0.03 0.06 -0.04 2.70 2.74 3hxvA1 THR 388 H 0.01 0.20 -0.31 -0.55 8.28 7.62 3hxvA1 THR 388 HA 0.01 0.26 0.94 -0.75 4.39 4.84 3hxvA1 THR 388 HB 0.01 -0.01 -0.02 -0.04 4.32 4.26 3hxvA1 THR 388 HG23 0.02 -0.02 -0.41 -0.04 1.22 0.77 3hxvA1 LEU 389 H 0.02 0.82 0.23 -0.55 8.37 8.89 3hxvA1 LEU 389 HA 0.02 0.10 0.55 -0.75 4.35 4.27 3hxvA1 LEU 389 HB2 0.02 0.13 0.05 -0.04 1.64 1.80 3hxvA1 LEU 389 HB3 0.03 -0.10 0.12 -0.04 1.64 1.65 3hxvA1 LEU 389 HG 0.05 0.02 -0.14 -0.04 1.64 1.53 3hxvA1 LEU 389 HD13 0.02 0.01 -0.05 -0.04 0.93 0.88 3hxvA1 LEU 389 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 3hxvA1 ASP 390 H 0.03 0.19 0.18 -0.55 8.40 8.26 3hxvA1 ASP 390 HA 0.04 0.09 0.43 -0.75 4.63 4.44 3hxvA1 ASP 390 HB2 0.04 -0.10 0.14 -0.04 2.71 2.75 3hxvA1 ASP 390 HB3 0.03 0.20 0.16 -0.04 2.70 3.04 3hxvA1 GLY 391 H 0.06 0.18 0.20 -0.55 8.43 8.32 3hxvA1 GLY 391 HA2 0.17 0.12 0.34 -0.51 4.01 4.13 3hxvA1 GLY 391 HA3 0.11 -0.07 0.06 -0.51 4.01 3.60 3hxvA1 GLU 392 H 0.07 0.10 -0.15 -0.55 8.60 8.08 3hxvA1 GLU 392 HA 0.12 0.11 0.45 -0.75 4.29 4.22 3hxvA1 GLU 392 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 3hxvA1 GLU 392 HB3 0.06 -0.01 0.05 -0.04 1.99 2.05 3hxvA1 GLU 392 HG2 0.09 0.03 -0.24 -0.04 2.34 2.17 3hxvA1 GLU 392 HG3 0.10 0.00 0.02 -0.04 2.34 2.42 3hxvA1 THR 393 H 0.09 0.12 -0.30 -0.55 8.28 7.65 3hxvA1 THR 393 HA 0.09 0.11 0.40 -0.75 4.39 4.24 3hxvA1 THR 393 HB 0.06 0.09 0.05 -0.04 4.32 4.47 3hxvA1 THR 393 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 3hxvA1 ALA 394 H 0.15 0.36 -0.16 -0.55 8.40 8.20 3hxvA1 ALA 394 HA 0.13 0.08 0.41 -0.75 4.34 4.20 3hxvA1 ALA 394 HB3 0.15 0.01 0.02 -0.04 1.41 1.55 3hxvA1 PHE 395 H 0.40 0.50 -0.31 -0.55 8.34 8.38 3hxvA1 PHE 395 HA 0.44 0.02 0.45 -0.75 4.62 4.78 3hxvA1 PHE 395 HB2 -0.04 -0.00 0.14 -0.04 3.15 3.21 3hxvA1 PHE 395 HB3 0.06 0.11 0.14 -0.04 3.06 3.32 3hxvA1 PHE 395 HD2 -0.35 0.03 -0.07 -0.04 7.28 6.84 3hxvA1 PHE 395 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.24 3hxvA1 PHE 395 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 3hxvA1 ARG 396 H 0.22 0.52 -0.10 -0.55 8.46 8.54 3hxvA1 ARG 396 HA 0.04 0.02 0.52 -0.75 4.34 4.17 3hxvA1 ARG 396 HB2 0.13 0.03 0.11 -0.04 1.90 2.14 3hxvA1 ARG 396 HB3 0.11 0.08 0.15 -0.04 1.80 2.10 3hxvA1 ARG 396 HG2 0.18 0.01 -0.16 -0.04 1.67 1.66 3hxvA1 ARG 396 HG3 0.09 -0.03 0.05 -0.04 1.67 1.74 3hxvA1 ARG 396 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.22 3hxvA1 ARG 396 HD3 0.10 0.03 -0.03 -0.04 3.22 3.27 3hxvA1 LEU 397 H 0.11 0.56 -0.20 -0.55 8.37 8.29 3hxvA1 LEU 397 HA 0.03 0.04 0.44 -0.75 4.35 4.10 3hxvA1 LEU 397 HB2 0.08 0.10 0.13 -0.04 1.64 1.91 3hxvA1 LEU 397 HB3 -0.17 -0.05 -0.02 -0.04 1.64 1.36 3hxvA1 LEU 397 HG -0.12 0.04 0.01 -0.04 1.64 1.53 3hxvA1 LEU 397 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 3hxvA1 LEU 397 HD23 -0.77 -0.00 0.02 -0.04 0.89 0.09 3hxvA1 TYR 398 H 0.26 0.37 -0.29 -0.55 8.29 8.08 3hxvA1 TYR 398 HA 0.17 0.09 0.47 -0.75 4.56 4.53 3hxvA1 TYR 398 HB2 0.31 0.01 0.11 -0.04 3.06 3.45 3hxvA1 TYR 398 HB3 0.02 0.09 0.24 -0.04 2.98 3.29 3hxvA1 TYR 398 HD2 -0.17 0.02 -0.06 -0.04 7.15 6.90 3hxvA1 TYR 398 HE2 0.11 -0.03 -0.05 -0.04 6.85 6.85 3hxvA1 ASP 399 H -0.16 0.69 0.03 -0.55 8.40 8.40 3hxvA1 ASP 399 HA -0.33 0.04 0.32 -0.75 4.63 3.90 3hxvA1 ASP 399 HB2 -0.82 -0.05 0.09 -0.04 2.71 1.89 3hxvA1 ASP 399 HB3 -0.27 0.00 0.13 -0.04 2.70 2.52 3hxvA1 THR 400 H -0.06 0.56 -0.00 -0.55 8.28 8.23 3hxvA1 THR 400 HA -0.19 0.14 0.70 -0.75 4.39 4.29 3hxvA1 THR 400 HB -0.19 0.10 0.10 -0.04 4.32 4.29 3hxvA1 THR 400 HG23 -0.70 -0.01 -0.08 -0.04 1.22 0.40 3hxvA1 TYR 401 H 0.08 0.21 -0.14 -0.55 8.29 7.90 3hxvA1 TYR 401 HA 0.01 0.21 0.73 -0.75 4.56 4.76 3hxvA1 TYR 401 HB2 -0.42 0.10 0.14 -0.04 3.06 2.83 3hxvA1 TYR 401 HB3 -0.17 0.00 0.10 -0.04 2.98 2.88 3hxvA1 TYR 401 HD2 -0.13 0.08 0.02 -0.04 7.15 7.08 3hxvA1 TYR 401 HE2 -0.07 -0.03 -0.15 -0.04 6.85 6.56 3hxvA1 GLY 402 H 0.05 0.25 -0.23 -0.55 8.43 7.95 3hxvA1 GLY 402 HA2 -0.01 0.09 0.27 -0.51 4.01 3.85 3hxvA1 GLY 402 HA3 0.17 0.03 0.33 -0.51 4.01 4.03 3hxvA1 PHE 403 H 0.44 0.48 -0.16 -0.55 8.34 8.55 3hxvA1 PHE 403 HA 0.14 0.14 0.62 -0.75 4.62 4.77 3hxvA1 PHE 403 HB2 0.16 -0.04 -0.31 -0.04 3.15 2.92 3hxvA1 PHE 403 HB3 0.12 -0.08 -0.18 -0.04 3.06 2.87 3hxvA1 PHE 403 HD2 0.21 0.01 -0.33 -0.04 7.28 7.14 3hxvA1 PHE 403 HE2 0.03 0.05 -0.18 -0.04 7.38 7.24 3hxvA1 PHE 403 HZ -0.07 0.13 0.02 -0.04 7.32 7.35 3hxvA1 PRO 404 HA 0.40 0.11 0.54 -0.51 4.44 4.98 3hxvA1 PRO 404 HB2 -0.04 -0.19 0.02 -0.04 2.28 2.03 3hxvA1 PRO 404 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 3hxvA1 PRO 404 HG2 -0.18 -0.01 0.08 -0.04 2.03 1.88 3hxvA1 PRO 404 HG3 0.01 0.12 0.02 -0.04 2.03 2.14 3hxvA1 PRO 404 HD2 -0.13 0.01 0.20 -0.04 3.68 3.72 3hxvA1 PRO 404 HD3 -0.07 0.60 0.26 -0.04 3.65 4.40 3hxvA1 VAL 405 H 0.01 0.18 0.14 -0.55 8.24 8.03 3hxvA1 VAL 405 HA -0.18 0.15 0.25 -0.75 4.13 3.60 3hxvA1 VAL 405 HB -1.44 0.07 0.09 -0.04 2.12 0.79 3hxvA1 VAL 405 HG13 -0.26 0.01 -0.04 -0.04 0.97 0.64 3hxvA1 VAL 405 HG23 -0.67 -0.00 -0.05 -0.04 0.95 0.18 3hxvA1 ASP 406 H -0.05 0.08 -0.25 -0.55 8.40 7.63 3hxvA1 ASP 406 HA -0.04 0.10 0.44 -0.75 4.63 4.38 3hxvA1 ASP 406 HB2 -0.01 0.07 -0.01 -0.04 2.71 2.72 3hxvA1 ASP 406 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 3hxvA1 LEU 407 H -0.02 0.20 -0.39 -0.55 8.37 7.62 3hxvA1 LEU 407 HA -0.01 0.10 0.54 -0.75 4.35 4.22 3hxvA1 LEU 407 HB2 -0.09 -0.05 0.06 -0.04 1.64 1.51 3hxvA1 LEU 407 HB3 -0.05 0.15 0.04 -0.04 1.64 1.74 3hxvA1 LEU 407 HG -0.10 -0.02 -0.02 -0.04 1.64 1.46 3hxvA1 LEU 407 HD13 -0.20 0.02 -0.17 -0.04 0.93 0.54 3hxvA1 LEU 407 HD23 -0.38 0.00 -0.31 -0.04 0.89 0.16 3hxvA1 THR 408 H 0.06 0.44 -0.16 -0.55 8.28 8.07 3hxvA1 THR 408 HA 0.14 0.07 0.41 -0.75 4.39 4.26 3hxvA1 THR 408 HB 0.04 0.08 0.08 -0.04 4.32 4.48 3hxvA1 THR 408 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.10 3hxvA1 ALA 409 H -0.01 0.51 -0.19 -0.55 8.40 8.17 3hxvA1 ALA 409 HA 0.01 0.02 0.32 -0.75 4.34 3.93 3hxvA1 ALA 409 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 3hxvA1 ASP 410 H 0.02 0.32 -0.46 -0.55 8.40 7.73 3hxvA1 ASP 410 HA 0.07 0.03 0.42 -0.75 4.63 4.40 3hxvA1 ASP 410 HB2 0.07 0.08 0.16 -0.04 2.71 2.97 3hxvA1 ASP 410 HB3 0.02 0.12 0.16 -0.04 2.70 2.96 3hxvA1 VAL 411 H 0.01 0.44 -0.14 -0.55 8.24 8.00 3hxvA1 VAL 411 HA -0.04 0.04 0.41 -0.75 4.13 3.79 3hxvA1 VAL 411 HB 0.04 0.07 0.11 -0.04 2.12 2.30 3hxvA1 VAL 411 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 3hxvA1 VAL 411 HG23 -0.03 0.04 0.01 -0.04 0.95 0.93 3hxvA1 CYS 412 H 0.02 0.48 -0.17 -0.55 8.50 8.28 3hxvA1 CYS 412 HA 0.01 0.03 0.32 -0.75 4.58 4.20 3hxvA1 CYS 412 HB2 0.02 0.01 0.01 -0.04 2.97 2.97 3hxvA1 CYS 412 HB3 0.01 0.05 -0.19 -0.04 2.97 2.80 3hxvA1 ARG 413 H 0.03 0.54 -0.19 -0.55 8.46 8.28 3hxvA1 ARG 413 HA 0.01 0.03 0.41 -0.75 4.34 4.04 3hxvA1 ARG 413 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 3hxvA1 ARG 413 HB3 0.09 0.09 0.11 -0.04 1.80 2.05 3hxvA1 ARG 413 HG2 0.04 0.00 -0.07 -0.04 1.67 1.60 3hxvA1 ARG 413 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.62 3hxvA1 ARG 413 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 3hxvA1 ARG 413 HD3 -0.25 -0.01 -0.01 -0.04 3.22 2.91 3hxvA1 GLU 414 H 0.04 0.39 -0.36 -0.55 8.60 8.13 3hxvA1 GLU 414 HA 0.06 0.01 0.45 -0.75 4.29 4.06 3hxvA1 GLU 414 HB2 0.00 0.23 0.09 -0.04 2.09 2.37 3hxvA1 GLU 414 HB3 0.00 -0.07 0.11 -0.04 1.99 1.99 3hxvA1 GLU 414 HG2 0.04 -0.08 0.04 -0.04 2.34 2.31 3hxvA1 GLU 414 HG3 0.05 0.24 0.11 -0.04 2.34 2.71 3hxvA1 ARG 415 H 0.02 0.47 -0.54 -0.55 8.46 7.86 3hxvA1 ARG 415 HA 0.00 0.15 0.84 -0.75 4.34 4.58 3hxvA1 ARG 415 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 3hxvA1 ARG 415 HB3 0.00 -0.03 0.14 -0.04 1.80 1.87 3hxvA1 ARG 415 HG2 -0.00 0.02 -0.13 -0.04 1.67 1.52 3hxvA1 ARG 415 HG3 0.00 0.05 -0.21 -0.04 1.67 1.46 3hxvA1 ARG 415 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.08 3hxvA1 ARG 415 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 3hxvA1 ASN 416 H 0.02 0.42 -0.23 -0.55 8.53 8.19 3hxvA1 ASN 416 HA 0.00 0.03 0.32 -0.75 4.76 4.36 3hxvA1 ASN 416 HB2 -0.00 0.15 -0.04 -0.04 2.88 2.95 3hxvA1 ASN 416 HB3 -0.00 -0.09 0.21 -0.04 2.79 2.87 3hxvA1 ASN 416 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.91 3hxvA1 ASN 416 HD22 -0.00 0.03 -0.12 -0.04 7.74 7.60 3hxvA1 ILE 417 H 0.01 0.53 -0.17 -0.55 8.25 8.07 3hxvA1 ILE 417 HA 0.00 0.23 0.94 -0.75 4.18 4.59 3hxvA1 ILE 417 HB 0.01 -0.07 -0.01 -0.04 1.89 1.78 3hxvA1 ILE 417 HG12 0.00 0.23 -0.37 -0.04 1.49 1.31 3hxvA1 ILE 417 HG13 0.01 -0.07 -0.08 -0.04 1.21 1.02 3hxvA1 ILE 417 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.66 3hxvA1 ILE 417 HD13 0.00 0.02 -0.04 -0.04 0.88 0.81 3hxvA1 LYS 418 H 0.00 0.88 0.38 -0.55 8.42 9.13 3hxvA1 LYS 418 HA -0.00 0.15 0.75 -0.75 4.32 4.46 3hxvA1 LYS 418 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 3hxvA1 LYS 418 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.75 3hxvA1 LYS 418 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.36 3hxvA1 LYS 418 HG3 -0.01 0.12 -0.06 -0.04 1.46 1.47 3hxvA1 LYS 418 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.54 3hxvA1 LYS 418 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.55 3hxvA1 LYS 418 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 3hxvA1 LYS 418 HE3 -0.01 0.08 -0.03 -0.04 2.99 3.00 3hxvA1 VAL 419 H -0.00 0.21 0.17 -0.55 8.24 8.07 3hxvA1 VAL 419 HA 0.02 0.21 0.90 -0.75 4.13 4.51 3hxvA1 VAL 419 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 3hxvA1 VAL 419 HG13 -0.00 -0.02 -0.28 -0.04 0.97 0.62 3hxvA1 VAL 419 HG23 0.01 0.03 -0.23 -0.04 0.95 0.71 3hxvA1 ASP 420 H 0.04 0.70 0.06 -0.55 8.40 8.65 3hxvA1 ASP 420 HA 0.03 0.12 0.64 -0.75 4.63 4.67 3hxvA1 ASP 420 HB2 0.03 0.19 0.05 -0.04 2.71 2.95 3hxvA1 ASP 420 HB3 0.06 -0.12 0.24 -0.04 2.70 2.83 3hxvA1 GLU 421 H 0.03 0.44 0.22 -0.55 8.60 8.74 3hxvA1 GLU 421 HA 0.09 0.05 0.32 -0.75 4.29 3.99 3hxvA1 GLU 421 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 3hxvA1 GLU 421 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 3hxvA1 GLU 421 HG2 0.00 0.19 0.08 -0.04 2.34 2.57 3hxvA1 GLU 421 HG3 0.00 0.07 0.04 -0.04 2.34 2.41 3hxvA1 ALA 422 H 0.04 0.16 -0.08 -0.55 8.40 7.98 3hxvA1 ALA 422 HA 0.04 0.13 0.47 -0.75 4.34 4.22 3hxvA1 ALA 422 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 3hxvA1 GLY 423 H 0.05 0.10 -0.26 -0.55 8.43 7.78 3hxvA1 GLY 423 HA2 0.01 0.12 0.45 -0.51 4.01 4.07 3hxvA1 GLY 423 HA3 0.05 -0.04 0.34 -0.51 4.01 3.85 3hxvA1 PHE 424 H 0.20 0.45 -0.15 -0.55 8.34 8.30 3hxvA1 PHE 424 HA 0.05 0.12 0.50 -0.75 4.62 4.53 3hxvA1 PHE 424 HB2 0.06 -0.01 0.07 -0.04 3.15 3.23 3hxvA1 PHE 424 HB3 0.02 0.13 0.16 -0.04 3.06 3.33 3hxvA1 PHE 424 HD2 0.08 0.02 -0.19 -0.04 7.28 7.15 3hxvA1 PHE 424 HE2 -0.06 0.06 -0.06 -0.04 7.38 7.28 3hxvA1 PHE 424 HZ -0.72 0.03 -0.01 -0.04 7.32 6.58 3hxvA1 GLU 425 H 0.12 0.57 -0.10 -0.55 8.60 8.64 3hxvA1 GLU 425 HA -0.19 0.01 0.46 -0.75 4.29 3.82 3hxvA1 GLU 425 HB2 0.02 0.10 0.16 -0.04 2.09 2.33 3hxvA1 GLU 425 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.98 3hxvA1 GLU 425 HG2 0.15 -0.05 0.03 -0.04 2.34 2.42 3hxvA1 GLU 425 HG3 0.21 0.23 0.12 -0.04 2.34 2.85 3hxvA1 ALA 426 H -0.07 0.50 -0.18 -0.55 8.40 8.11 3hxvA1 ALA 426 HA -0.10 0.05 0.51 -0.75 4.34 4.04 3hxvA1 ALA 426 HB3 -0.06 0.03 0.10 -0.04 1.41 1.43 3hxvA1 ALA 427 H -0.24 0.49 -0.20 -0.55 8.40 7.90 3hxvA1 ALA 427 HA -0.36 0.05 0.49 -0.75 4.34 3.77 3hxvA1 ALA 427 HB3 -0.54 0.04 0.08 -0.04 1.41 0.94 3hxvA1 MET 428 H -0.59 0.49 -0.14 -0.55 8.47 7.68 3hxvA1 MET 428 HA -0.47 0.00 0.50 -0.75 4.52 3.80 3hxvA1 MET 428 HB2 -0.58 0.00 0.14 -0.04 2.15 1.66 3hxvA1 MET 428 HB3 -0.28 0.00 0.15 -0.04 2.03 1.86 3hxvA1 MET 428 HG2 -0.08 -0.02 -0.09 -0.04 2.63 2.39 3hxvA1 MET 428 HG3 0.01 -0.00 0.06 -0.04 2.56 2.59 3hxvA1 MET 428 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.02 3hxvA1 GLU 429 H -0.22 0.61 -0.14 -0.55 8.60 8.30 3hxvA1 GLU 429 HA -0.09 0.01 0.45 -0.75 4.29 3.91 3hxvA1 GLU 429 HB2 -0.08 0.03 0.13 -0.04 2.09 2.12 3hxvA1 GLU 429 HB3 -0.11 0.11 0.20 -0.04 1.99 2.14 3hxvA1 GLU 429 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.26 3hxvA1 GLU 429 HG3 -0.06 -0.00 -0.19 -0.04 2.34 2.04 3hxvA1 GLU 430 H -0.19 0.60 -0.12 -0.55 8.60 8.34 3hxvA1 GLU 430 HA -0.08 0.02 0.47 -0.75 4.29 3.94 3hxvA1 GLU 430 HB2 -0.20 0.09 0.20 -0.04 2.09 2.14 3hxvA1 GLU 430 HB3 -0.10 -0.02 0.02 -0.04 1.99 1.84 3hxvA1 GLU 430 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.25 3hxvA1 GLU 430 HG3 -0.10 0.03 0.08 -0.04 2.34 2.31 3hxvA1 GLN 431 H -0.22 0.47 -0.25 -0.55 8.47 7.92 3hxvA1 GLN 431 HA -0.03 0.06 0.49 -0.75 4.36 4.13 3hxvA1 GLN 431 HB2 -0.08 0.08 0.14 -0.04 2.15 2.24 3hxvA1 GLN 431 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 3hxvA1 GLN 431 HG2 0.08 -0.05 -0.06 -0.04 2.40 2.33 3hxvA1 GLN 431 HG3 0.10 0.01 0.05 -0.04 2.39 2.50 3hxvA1 GLN 431 HE21 0.20 0.03 -0.01 -0.04 6.97 7.15 3hxvA1 GLN 431 HE22 0.19 0.00 -0.01 -0.04 7.69 7.83 3hxvA1 ARG 432 H -0.06 0.55 -0.05 -0.55 8.46 8.34 3hxvA1 ARG 432 HA -0.00 0.00 0.50 -0.75 4.34 4.08 3hxvA1 ARG 432 HB2 -0.03 0.00 0.15 -0.04 1.90 1.98 3hxvA1 ARG 432 HB3 -0.04 0.13 0.18 -0.04 1.80 2.03 3hxvA1 ARG 432 HG2 -0.02 -0.04 -0.08 -0.04 1.67 1.50 3hxvA1 ARG 432 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 3hxvA1 ARG 432 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 3hxvA1 ARG 432 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 3hxvA1 ARG 433 H -0.04 0.60 -0.19 -0.55 8.46 8.27 3hxvA1 ARG 433 HA -0.02 0.00 0.46 -0.75 4.34 4.03 3hxvA1 ARG 433 HB2 -0.04 0.00 0.18 -0.04 1.90 2.00 3hxvA1 ARG 433 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 3hxvA1 ARG 433 HG2 -0.04 0.20 0.08 -0.04 1.67 1.87 3hxvA1 ARG 433 HG3 -0.03 0.00 0.01 -0.04 1.67 1.60 3hxvA1 ARG 433 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 3hxvA1 ARG 433 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3hxvA1 ARG 434 H -0.02 0.48 -0.13 -0.55 8.46 8.24 3hxvA1 ARG 434 HA -0.01 0.03 0.52 -0.75 4.34 4.13 3hxvA1 ARG 434 HB2 0.00 0.12 0.19 -0.04 1.90 2.17 3hxvA1 ARG 434 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 3hxvA1 ARG 434 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 3hxvA1 ARG 434 HG3 -0.02 0.25 0.10 -0.04 1.67 1.96 3hxvA1 ARG 434 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3hxvA1 ARG 434 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3hxvA1 ALA 435 H -0.00 0.52 -0.13 -0.55 8.40 8.24 3hxvA1 ALA 435 HA 0.01 0.05 0.45 -0.75 4.34 4.09 3hxvA1 ALA 435 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 3hxvA1 ARG 436 H -0.01 0.48 -0.11 -0.55 8.46 8.27 3hxvA1 ARG 436 HA -0.01 0.09 0.49 -0.75 4.34 4.16 3hxvA1 ARG 436 HB2 -0.01 0.02 0.18 -0.04 1.90 2.06 3hxvA1 ARG 436 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 3hxvA1 ARG 436 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 3hxvA1 ARG 436 HG3 -0.01 0.12 0.07 -0.04 1.67 1.81 3hxvA1 ARG 436 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3hxvA1 ARG 436 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3hxvA1 GLU 437 H -0.00 0.50 -0.09 -0.55 8.60 8.46 3hxvA1 GLU 437 HA 0.01 0.00 0.42 -0.75 4.29 3.97 3hxvA1 GLU 437 HB2 0.00 0.00 0.13 -0.04 2.09 2.18 3hxvA1 GLU 437 HB3 0.00 0.00 0.20 -0.04 1.99 2.15 3hxvA1 GLU 437 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 3hxvA1 GLU 437 HG3 0.01 0.05 -0.24 -0.04 2.34 2.11 3hxvA1 ALA 438 H 0.00 0.51 -0.16 -0.55 8.40 8.21 3hxvA1 ALA 438 HA 0.01 0.04 0.41 -0.75 4.34 4.05 3hxvA1 ALA 438 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3hxvA1 SER 439 H 0.01 0.43 -0.14 -0.55 8.46 8.21 3hxvA1 SER 439 HA 0.01 0.04 0.50 -0.75 4.49 4.29 3hxvA1 SER 439 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 3hxvA1 SER 439 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 3hxvA1 GLY 440 H 0.02 0.44 -0.13 -0.55 8.43 8.21 3hxvA1 GLY 440 HA2 0.05 0.00 0.27 -0.51 4.01 3.82 3hxvA1 GLY 440 HA3 0.06 0.04 0.47 -0.51 4.01 4.07 3hxvA1 PHE 441 H 0.19 0.11 0.09 -0.55 8.34 8.18 3hxvA1 PHE 441 HA -0.00 0.07 0.09 -0.75 4.62 4.02 3hxvA1 PHE 441 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.19 3hxvA1 PHE 441 HB3 -0.00 0.03 0.11 -0.04 3.06 3.16 3hxvA1 PHE 441 HD2 -0.00 0.01 0.02 -0.04 7.28 7.27 3hxvA1 PHE 441 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 3hxvA1 PHE 441 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28