============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. HIS 12 0.900 2.331 -2.510 92.839 -99.200 -91.000 HIS 15 0.900 -7.126 6.658 87.744 -99.200 -91.000 HIS 17 0.900 -2.629 -4.405 87.180 -99.200 -91.000 PHE 21 1.000 -6.316 -2.115 78.489 -99.200 -91.000 PHE 42 1.000 -6.722 -5.925 82.697 -99.200 -91.000 HIS 56 0.900 -13.390 -25.103 80.483 -99.200 -91.000 PHE 60 1.000 -18.466 -18.061 81.452 -99.200 -91.000 PHE 61 1.000 -15.763 -12.689 76.320 -99.200 -91.000 PHE 62 1.000 -15.209 -15.152 72.052 -99.200 -91.000 TYR 75 0.840 -16.847 -3.177 73.956 -99.200 -91.000 PHE 77 1.000 -14.246 2.038 73.901 -99.200 -91.000 PHE 82 1.000 -21.665 4.510 68.401 -99.200 -91.000 HIS 90 0.900 -24.200 -1.618 62.709 -99.200 -91.000 HIS 102 0.900 -22.986 -3.157 49.979 -99.200 -91.000 TRP 117 1.040 -1.908 6.515 44.274 -99.200 -91.000 TRP6 117 1.020 -1.582 4.289 45.008 -99.200 -91.000 PHE 128 1.000 -4.639 4.302 49.193 -99.200 -91.000 PHE 129 1.000 -4.720 0.386 52.488 -99.200 -91.000 TYR 135 0.840 -13.246 9.372 50.383 -99.200 -91.000 PHE 146 1.000 -23.304 11.199 54.057 -99.200 -91.000 PHE 154 1.000 -17.807 11.908 57.389 -99.200 -91.000 TYR 158 0.840 -15.782 7.979 61.550 -99.200 -91.000 HIS 159 0.900 -6.728 9.153 62.671 -99.200 -91.000 TYR 170 0.840 -13.286 0.553 79.907 -99.200 -91.000 TYR 174 0.840 -19.916 12.154 78.732 -99.200 -91.000 PHE 180 1.000 -11.835 11.056 77.296 -99.200 -91.000 PHE 221 1.000 -34.711 11.062 63.371 -99.200 -91.000 PHE 230 1.000 -26.184 9.632 57.755 -99.200 -91.000 PHE 235 1.000 -15.788 4.372 66.251 -99.200 -91.000 HIS 238 0.900 -12.401 4.750 59.300 -99.200 -91.000 HIS 239 0.900 -11.716 0.194 65.027 -99.200 -91.000 TRP 247 1.040 -1.193 -3.901 60.908 -99.200 -91.000 TRP6 247 1.020 1.137 -4.125 61.276 -99.200 -91.000 HIS 255 0.900 6.503 -12.722 55.895 -99.200 -91.000 TYR 259 0.840 3.343 -7.844 46.531 -99.200 -91.000 TYR 270 0.840 -10.017 -10.178 39.248 -99.200 -91.000 PHE 278 1.000 -17.948 -14.794 38.835 -99.200 -91.000 HIS 279 0.900 -13.021 -13.699 39.290 -99.200 -91.000 HIS 298 0.900 0.087 -7.689 62.353 -99.200 -91.000 PHE 312 1.000 -22.525 -16.139 84.785 -99.200 -91.000 HIS 317 0.900 -9.378 -19.427 89.303 -99.200 -91.000 HIS 320 0.900 -17.509 -13.006 93.141 -99.200 -91.000 PHE 339 1.000 -4.066 -20.297 66.698 -99.200 -91.000 HIS 343 0.900 5.091 -14.819 69.135 -99.200 -91.000 PHE 345 1.000 2.003 -13.603 56.269 -99.200 -91.000 TYR 350 0.840 -4.972 -19.176 58.771 -99.200 -91.000 TRP 362 1.040 -15.029 -22.891 71.455 -99.200 -91.000 TRP6 362 1.020 -16.913 -21.562 70.912 -99.200 -91.000 TRP 364 1.040 -7.687 -17.774 63.209 -99.200 -91.000 TRP6 364 1.020 -9.344 -16.795 61.830 -99.200 -91.000 PHE 367 1.000 -13.392 -11.518 60.631 -99.200 -91.000 HIS 372 0.900 -22.818 -9.755 71.806 -99.200 -91.000 PHE 379 1.000 -18.889 -4.016 53.520 -99.200 -91.000 PHE 388 1.000 -4.779 -5.387 49.947 -99.200 -91.000 TYR 395 0.840 -0.366 2.362 40.617 -99.200 -91.000 PHE 397 1.000 0.842 -0.935 46.311 -99.200 -91.000 TYR 406 0.840 6.090 -0.435 57.228 -99.200 -91.000 HIS 410 0.900 -1.232 -2.128 70.046 -99.200 -91.000 TYR 425 0.840 2.398 5.455 43.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8vA1 SER 2 HA -0.00 -0.05 0.18 -0.75 4.49 3.86 1x8vA1 ALA 3 H -0.03 0.12 0.07 -0.55 8.40 8.01 1x8vA1 ALA 3 HA 0.03 0.05 0.62 -0.75 4.34 4.28 1x8vA1 ALA 3 HB3 -0.08 0.00 0.04 -0.04 1.41 1.33 1x8vA1 VAL 4 H 0.06 0.06 0.15 -0.55 8.24 7.96 1x8vA1 VAL 4 HA 0.02 0.07 0.48 -0.75 4.13 3.95 1x8vA1 VAL 4 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 1x8vA1 VAL 4 HG13 0.04 0.04 -0.08 -0.04 0.97 0.94 1x8vA1 VAL 4 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 1x8vA1 ALA 5 H 0.03 0.10 0.16 -0.55 8.40 8.14 1x8vA1 ALA 5 HA 0.02 0.06 0.61 -0.75 4.34 4.28 1x8vA1 ALA 5 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1x8vA1 LEU 6 H 0.04 0.07 0.12 -0.55 8.37 8.05 1x8vA1 LEU 6 HA 0.06 0.08 0.43 -0.75 4.35 4.17 1x8vA1 LEU 6 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1x8vA1 LEU 6 HB3 -0.06 0.08 0.01 -0.04 1.64 1.63 1x8vA1 LEU 6 HG 0.09 0.01 0.07 -0.04 1.64 1.77 1x8vA1 LEU 6 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 1x8vA1 LEU 6 HD23 0.08 0.04 -0.04 -0.04 0.89 0.93 1x8vA1 PRO 7 HA 0.00 0.03 0.47 -0.51 4.44 4.44 1x8vA1 PRO 7 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 1x8vA1 PRO 7 HB3 -0.01 0.02 0.15 -0.04 2.02 2.15 1x8vA1 PRO 7 HG2 -0.18 -0.06 0.16 -0.04 2.03 1.92 1x8vA1 PRO 7 HG3 -0.27 0.16 0.16 -0.04 2.03 2.03 1x8vA1 PRO 7 HD2 -0.21 0.02 0.17 -0.04 3.68 3.61 1x8vA1 PRO 7 HD3 -0.03 0.13 0.18 -0.04 3.65 3.88 1x8vA1 ARG 8 H 0.01 0.17 0.19 -0.55 8.46 8.29 1x8vA1 ARG 8 HA 0.00 0.13 0.97 -0.75 4.34 4.68 1x8vA1 ARG 8 HB2 0.03 0.03 -0.09 -0.04 1.90 1.83 1x8vA1 ARG 8 HB3 0.04 -0.05 0.08 -0.04 1.80 1.83 1x8vA1 ARG 8 HG2 0.09 -0.07 -0.07 -0.04 1.67 1.58 1x8vA1 ARG 8 HG3 0.12 0.32 -0.23 -0.04 1.67 1.84 1x8vA1 ARG 8 HD2 0.23 -0.15 -0.08 -0.04 3.22 3.17 1x8vA1 ARG 8 HD3 0.04 0.26 -0.15 -0.04 3.22 3.33 1x8vA1 VAL 9 H -0.01 0.59 0.30 -0.55 8.24 8.57 1x8vA1 VAL 9 HA 0.01 0.03 0.43 -0.75 4.13 3.84 1x8vA1 VAL 9 HB -0.05 0.00 0.10 -0.04 2.12 2.14 1x8vA1 VAL 9 HG13 -0.27 0.06 0.00 -0.04 0.97 0.72 1x8vA1 VAL 9 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 1x8vA1 SER 10 H 0.03 0.05 0.14 -0.55 8.46 8.14 1x8vA1 SER 10 HA 0.07 0.12 0.41 -0.75 4.49 4.34 1x8vA1 SER 10 HB2 0.06 -0.07 0.12 -0.04 3.95 4.02 1x8vA1 SER 10 HB3 0.05 0.05 0.14 -0.04 3.93 4.12 1x8vA1 GLY 11 H 0.03 0.08 0.14 -0.55 8.43 8.15 1x8vA1 GLY 11 HA2 -0.14 -0.02 0.32 -0.51 4.01 3.65 1x8vA1 GLY 11 HA3 -0.03 0.07 0.57 -0.51 4.01 4.11 1x8vA1 GLY 12 H -0.25 0.06 0.15 -0.55 8.43 7.84 1x8vA1 GLY 12 HA2 -0.55 0.06 0.08 -0.51 4.01 3.09 1x8vA1 GLY 12 HA3 -1.36 0.13 0.32 -0.51 4.01 2.60 1x8vA1 HIS 13 H -0.24 -0.00 -0.07 -0.55 8.41 7.55 1x8vA1 HIS 13 HA -0.07 0.28 0.73 -0.75 4.63 4.82 1x8vA1 HIS 13 HB2 -0.04 -0.05 0.03 -0.04 3.26 3.16 1x8vA1 HIS 13 HB3 -0.03 0.03 0.14 -0.04 3.20 3.30 1x8vA1 HIS 13 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.83 1x8vA1 HIS 13 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 1x8vA1 ASP 14 H -0.07 0.12 -0.30 -0.55 8.40 7.60 1x8vA1 ASP 14 HA -0.00 0.18 0.65 -0.75 4.63 4.71 1x8vA1 ASP 14 HB2 -0.01 0.07 0.01 -0.04 2.71 2.74 1x8vA1 ASP 14 HB3 0.00 -0.09 0.12 -0.04 2.70 2.68 1x8vA1 GLU 15 H -0.04 0.11 0.12 -0.55 8.60 8.25 1x8vA1 GLU 15 HA -0.11 0.14 0.33 -0.75 4.29 3.89 1x8vA1 GLU 15 HB2 -0.12 0.04 0.13 -0.04 2.09 2.11 1x8vA1 GLU 15 HB3 -0.14 -0.10 0.13 -0.04 1.99 1.84 1x8vA1 GLU 15 HG2 -1.14 0.00 -0.33 -0.04 2.34 0.84 1x8vA1 GLU 15 HG3 -0.32 0.05 -0.00 -0.04 2.34 2.02 1x8vA1 HIS 16 H 0.01 -0.02 -0.23 -0.55 8.41 7.64 1x8vA1 HIS 16 HA 0.02 0.36 0.96 -0.75 4.63 5.22 1x8vA1 HIS 16 HB2 0.04 -0.10 0.07 -0.04 3.26 3.24 1x8vA1 HIS 16 HB3 0.05 -0.06 0.23 -0.04 3.20 3.37 1x8vA1 HIS 16 HD2 0.04 0.05 -0.01 -0.04 6.97 7.00 1x8vA1 HIS 16 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 1x8vA1 GLY 17 H -0.01 0.60 -0.41 -0.55 8.43 8.06 1x8vA1 GLY 17 HA2 -0.11 0.39 0.36 -0.51 4.01 4.15 1x8vA1 GLY 17 HA3 0.01 0.08 0.53 -0.51 4.01 4.12 1x8vA1 HIS 18 H 0.15 0.72 0.46 -0.55 8.41 9.21 1x8vA1 HIS 18 HA 0.01 -0.00 0.79 -0.75 4.63 4.68 1x8vA1 HIS 18 HB2 0.16 0.19 0.12 -0.04 3.26 3.68 1x8vA1 HIS 18 HB3 -0.05 -0.05 0.14 -0.04 3.20 3.21 1x8vA1 HIS 18 HD2 -0.05 -0.09 -0.01 -0.04 6.97 6.78 1x8vA1 HIS 18 HE1 0.00 0.14 -0.04 -0.04 7.75 7.82 1x8vA1 LEU 19 H 0.13 0.46 -0.16 -0.55 8.37 8.25 1x8vA1 LEU 19 HA 0.16 0.11 0.37 -0.75 4.35 4.23 1x8vA1 LEU 19 HB2 0.12 0.07 0.19 -0.04 1.64 1.98 1x8vA1 LEU 19 HB3 0.16 -0.11 0.01 -0.04 1.64 1.65 1x8vA1 LEU 19 HG 0.14 0.04 -0.07 -0.04 1.64 1.71 1x8vA1 LEU 19 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 1x8vA1 LEU 19 HD23 0.10 -0.03 -0.34 -0.04 0.89 0.58 1x8vA1 GLU 20 H 0.09 0.12 -0.32 -0.55 8.60 7.94 1x8vA1 GLU 20 HA 0.07 0.11 0.35 -0.75 4.29 4.06 1x8vA1 GLU 20 HB2 0.04 -0.01 0.01 -0.04 2.09 2.08 1x8vA1 GLU 20 HB3 0.03 0.07 -0.03 -0.04 1.99 2.03 1x8vA1 GLU 20 HG2 0.04 0.00 0.01 -0.04 2.34 2.34 1x8vA1 GLU 20 HG3 0.06 0.07 -0.00 -0.04 2.34 2.44 1x8vA1 GLU 21 H 0.07 0.14 -0.29 -0.55 8.60 7.97 1x8vA1 GLU 21 HA 0.02 0.07 0.47 -0.75 4.29 4.09 1x8vA1 GLU 21 HB2 0.04 -0.08 0.09 -0.04 2.09 2.10 1x8vA1 GLU 21 HB3 0.07 0.14 0.08 -0.04 1.99 2.24 1x8vA1 GLU 21 HG2 -0.02 0.04 -0.15 -0.04 2.34 2.17 1x8vA1 GLU 21 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1x8vA1 PHE 22 H 0.17 0.49 -0.18 -0.55 8.34 8.27 1x8vA1 PHE 22 HA -0.14 -0.02 0.29 -0.75 4.62 4.00 1x8vA1 PHE 22 HB2 -0.10 0.02 0.02 -0.04 3.15 3.05 1x8vA1 PHE 22 HB3 -0.01 0.10 0.07 -0.04 3.06 3.18 1x8vA1 PHE 22 HD2 -0.18 -0.03 -0.07 -0.04 7.28 6.96 1x8vA1 PHE 22 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.24 1x8vA1 PHE 22 HZ 0.04 0.02 -0.07 -0.04 7.32 7.26 1x8vA1 ARG 23 H 0.09 0.28 -0.41 -0.55 8.46 7.86 1x8vA1 ARG 23 HA -0.07 0.16 0.50 -0.75 4.34 4.17 1x8vA1 ARG 23 HB2 0.03 0.08 0.12 -0.04 1.90 2.09 1x8vA1 ARG 23 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1x8vA1 ARG 23 HG2 0.07 -0.00 0.05 -0.04 1.67 1.75 1x8vA1 ARG 23 HG3 0.13 0.20 0.01 -0.04 1.67 1.97 1x8vA1 ARG 23 HD2 0.06 -0.13 -0.09 -0.04 3.22 3.02 1x8vA1 ARG 23 HD3 0.06 -0.05 -0.07 -0.04 3.22 3.11 1x8vA1 THR 24 H -0.02 0.16 -0.26 -0.55 8.28 7.61 1x8vA1 THR 24 HA -0.02 0.12 0.75 -0.75 4.39 4.48 1x8vA1 THR 24 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 1x8vA1 THR 24 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1x8vA1 ASP 25 H -0.07 0.74 -0.02 -0.55 8.40 8.50 1x8vA1 ASP 25 HA -0.11 0.14 0.61 -0.75 4.63 4.52 1x8vA1 ASP 25 HB2 -0.04 0.13 -0.11 -0.04 2.71 2.64 1x8vA1 ASP 25 HB3 -0.05 -0.03 0.08 -0.04 2.70 2.66 1x8vA1 PRO 26 HA -0.23 -0.01 0.46 -0.51 4.44 4.15 1x8vA1 PRO 26 HB2 -0.49 -0.03 -0.02 -0.04 2.28 1.70 1x8vA1 PRO 26 HB3 -1.17 0.25 0.17 -0.04 2.02 1.23 1x8vA1 PRO 26 HG2 -0.38 -0.15 0.08 -0.04 2.03 1.54 1x8vA1 PRO 26 HG3 -0.33 0.26 0.07 -0.04 2.03 1.99 1x8vA1 PRO 26 HD2 -0.18 0.07 -0.08 -0.04 3.68 3.44 1x8vA1 PRO 26 HD3 -0.26 0.42 -0.22 -0.04 3.65 3.55 1x8vA1 ILE 27 H -0.29 0.20 -0.15 -0.55 8.25 7.45 1x8vA1 ILE 27 HA -0.14 0.09 0.40 -0.75 4.18 3.78 1x8vA1 ILE 27 HB -0.24 -0.01 0.03 -0.04 1.89 1.63 1x8vA1 ILE 27 HG12 -0.20 0.00 -0.02 -0.04 1.49 1.24 1x8vA1 ILE 27 HG13 -0.45 -0.04 0.01 -0.04 1.21 0.69 1x8vA1 ILE 27 HG23 -0.11 0.02 -0.15 -0.04 0.93 0.65 1x8vA1 ILE 27 HD13 -0.29 0.04 -0.02 -0.04 0.88 0.57 1x8vA1 GLY 28 H -0.13 0.13 -0.26 -0.55 8.43 7.62 1x8vA1 GLY 28 HA2 -0.07 0.07 0.37 -0.51 4.01 3.88 1x8vA1 GLY 28 HA3 -0.07 0.07 0.25 -0.51 4.01 3.75 1x8vA1 LEU 29 H -0.11 0.43 -0.27 -0.55 8.37 7.88 1x8vA1 LEU 29 HA -0.09 0.02 0.41 -0.75 4.35 3.94 1x8vA1 LEU 29 HB2 -0.10 -0.03 -0.03 -0.04 1.64 1.44 1x8vA1 LEU 29 HB3 -0.15 0.15 0.10 -0.04 1.64 1.71 1x8vA1 LEU 29 HG -0.52 0.03 -0.33 -0.04 1.64 0.78 1x8vA1 LEU 29 HD13 -0.23 -0.03 -0.01 -0.04 0.93 0.62 1x8vA1 LEU 29 HD23 -0.39 -0.02 -0.09 -0.04 0.89 0.34 1x8vA1 MET 30 H -0.11 0.62 -0.07 -0.55 8.47 8.36 1x8vA1 MET 30 HA -0.07 0.01 0.37 -0.75 4.52 4.08 1x8vA1 MET 30 HB2 -0.05 0.08 0.11 -0.04 2.15 2.26 1x8vA1 MET 30 HB3 -0.00 -0.05 -0.00 -0.04 2.03 1.94 1x8vA1 MET 30 HG2 -0.01 -0.06 -0.04 -0.04 2.63 2.48 1x8vA1 MET 30 HG3 -0.03 0.23 0.07 -0.04 2.56 2.79 1x8vA1 MET 30 HE3 -0.03 0.00 -0.19 -0.04 2.10 1.84 1x8vA1 GLN 31 H -0.06 0.55 -0.27 -0.55 8.47 8.16 1x8vA1 GLN 31 HA -0.01 0.03 0.44 -0.75 4.36 4.07 1x8vA1 GLN 31 HB2 -0.03 0.08 0.07 -0.04 2.15 2.23 1x8vA1 GLN 31 HB3 -0.03 0.07 0.09 -0.04 2.02 2.10 1x8vA1 GLN 31 HG2 0.00 0.01 -0.03 -0.04 2.40 2.34 1x8vA1 GLN 31 HG3 0.00 -0.06 -0.12 -0.04 2.39 2.17 1x8vA1 GLN 31 HE21 0.03 0.02 -0.02 -0.04 6.97 6.97 1x8vA1 GLN 31 HE22 0.02 -0.07 0.02 -0.04 7.69 7.61 1x8vA1 ARG 32 H -0.04 0.47 -0.25 -0.55 8.46 8.09 1x8vA1 ARG 32 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1x8vA1 ARG 32 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1x8vA1 ARG 32 HB3 -0.04 0.11 0.10 -0.04 1.80 1.93 1x8vA1 ARG 32 HG2 -0.01 -0.06 -0.04 -0.04 1.67 1.52 1x8vA1 ARG 32 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 1x8vA1 ARG 32 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1x8vA1 ARG 32 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1x8vA1 VAL 33 H -0.04 0.42 -0.29 -0.55 8.24 7.78 1x8vA1 VAL 33 HA -0.02 -0.03 0.36 -0.75 4.13 3.69 1x8vA1 VAL 33 HB 0.01 0.20 0.07 -0.04 2.12 2.36 1x8vA1 VAL 33 HG13 0.02 0.01 -0.26 -0.04 0.97 0.70 1x8vA1 VAL 33 HG23 0.01 0.06 -0.07 -0.04 0.95 0.90 1x8vA1 ARG 34 H -0.00 0.37 -0.23 -0.55 8.46 8.05 1x8vA1 ARG 34 HA 0.01 0.26 0.43 -0.75 4.34 4.29 1x8vA1 ARG 34 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1x8vA1 ARG 34 HB3 0.01 0.08 0.10 -0.04 1.80 1.95 1x8vA1 ARG 34 HG2 0.02 -0.01 -0.24 -0.04 1.67 1.40 1x8vA1 ARG 34 HG3 0.02 0.02 -0.12 -0.04 1.67 1.56 1x8vA1 ARG 34 HD2 0.03 -0.05 -0.10 -0.04 3.22 3.06 1x8vA1 ARG 34 HD3 0.03 0.05 -0.07 -0.04 3.22 3.19 1x8vA1 ASP 35 H 0.00 0.60 -0.07 -0.55 8.40 8.39 1x8vA1 ASP 35 HA 0.01 0.00 0.40 -0.75 4.63 4.29 1x8vA1 ASP 35 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 1x8vA1 ASP 35 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.61 1x8vA1 GLU 36 H 0.00 0.57 -0.15 -0.55 8.60 8.48 1x8vA1 GLU 36 HA 0.01 0.08 0.64 -0.75 4.29 4.27 1x8vA1 GLU 36 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 1x8vA1 GLU 36 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1x8vA1 GLU 36 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1x8vA1 GLU 36 HG3 0.00 0.10 0.09 -0.04 2.34 2.49 1x8vA1 LEU 37 H 0.00 0.50 -0.04 -0.55 8.37 8.29 1x8vA1 LEU 37 HA 0.01 0.17 1.03 -0.75 4.35 4.81 1x8vA1 LEU 37 HB2 -0.02 0.11 -0.08 -0.04 1.64 1.61 1x8vA1 LEU 37 HB3 -0.04 0.01 0.08 -0.04 1.64 1.65 1x8vA1 LEU 37 HG -0.00 -0.06 -0.16 -0.04 1.64 1.37 1x8vA1 LEU 37 HD13 -0.02 -0.02 -0.30 -0.04 0.93 0.54 1x8vA1 LEU 37 HD23 0.00 0.05 -0.20 -0.04 0.89 0.69 1x8vA1 GLY 38 H 0.01 0.40 0.10 -0.55 8.43 8.39 1x8vA1 GLY 38 HA2 0.02 0.06 0.31 -0.51 4.01 3.90 1x8vA1 GLY 38 HA3 0.03 0.09 0.85 -0.51 4.01 4.47 1x8vA1 ASP 39 H 0.04 0.12 0.17 -0.55 8.40 8.18 1x8vA1 ASP 39 HA 0.03 0.06 0.43 -0.75 4.63 4.40 1x8vA1 ASP 39 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 1x8vA1 ASP 39 HB3 0.07 0.04 0.24 -0.04 2.70 3.01 1x8vA1 VAL 40 H -0.02 0.21 -0.30 -0.55 8.24 7.59 1x8vA1 VAL 40 HA -0.04 0.25 0.89 -0.75 4.13 4.47 1x8vA1 VAL 40 HB -0.21 0.00 0.10 -0.04 2.12 1.97 1x8vA1 VAL 40 HG13 -0.13 -0.00 -0.17 -0.04 0.97 0.62 1x8vA1 VAL 40 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.77 1x8vA1 GLY 41 H -0.06 0.56 0.18 -0.55 8.43 8.56 1x8vA1 GLY 41 HA2 -0.10 0.19 0.65 -0.51 4.01 4.23 1x8vA1 GLY 41 HA3 -0.04 0.02 0.19 -0.51 4.01 3.67 1x8vA1 THR 42 H -0.04 0.38 0.28 -0.55 8.28 8.35 1x8vA1 THR 42 HA -0.12 0.31 1.38 -0.75 4.39 5.20 1x8vA1 THR 42 HB -0.12 -0.01 0.09 -0.04 4.32 4.23 1x8vA1 THR 42 HG23 -0.07 -0.02 -0.21 -0.04 1.22 0.87 1x8vA1 PHE 43 H -0.38 0.54 0.42 -0.55 8.34 8.37 1x8vA1 PHE 43 HA -0.28 0.14 0.61 -0.75 4.62 4.33 1x8vA1 PHE 43 HB2 -0.67 -0.06 0.11 -0.04 3.15 2.48 1x8vA1 PHE 43 HB3 -0.39 0.08 -0.05 -0.04 3.06 2.66 1x8vA1 PHE 43 HD2 -0.15 0.01 -0.32 -0.04 7.28 6.77 1x8vA1 PHE 43 HE2 -0.38 0.00 -0.16 -0.04 7.38 6.80 1x8vA1 PHE 43 HZ -0.44 0.03 -0.13 -0.04 7.32 6.74 1x8vA1 GLN 44 H 0.77 0.13 0.18 -0.55 8.47 9.01 1x8vA1 GLN 44 HA 0.01 0.28 1.02 -0.75 4.36 4.92 1x8vA1 GLN 44 HB2 0.14 0.05 0.07 -0.04 2.15 2.36 1x8vA1 GLN 44 HB3 0.15 -0.23 0.26 -0.04 2.02 2.16 1x8vA1 GLN 44 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.35 1x8vA1 GLN 44 HG3 0.06 0.13 -0.20 -0.04 2.39 2.34 1x8vA1 GLN 44 HE21 0.00 -0.09 -0.51 -0.04 6.97 6.33 1x8vA1 GLN 44 HE22 0.02 0.31 -0.29 -0.04 7.69 7.68 1x8vA1 LEU 45 H -0.05 0.86 0.22 -0.55 8.37 8.85 1x8vA1 LEU 45 HA 0.07 -0.00 0.85 -0.75 4.35 4.51 1x8vA1 LEU 45 HB2 -0.17 -0.02 -0.08 -0.04 1.64 1.33 1x8vA1 LEU 45 HB3 -0.17 0.06 0.13 -0.04 1.64 1.62 1x8vA1 LEU 45 HG -0.09 -0.00 -0.09 -0.04 1.64 1.42 1x8vA1 LEU 45 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1x8vA1 LEU 45 HD23 -0.81 0.01 -0.04 -0.04 0.89 0.01 1x8vA1 ALA 46 H 0.11 0.43 0.07 -0.55 8.40 8.46 1x8vA1 ALA 46 HA 0.20 -0.04 0.33 -0.75 4.34 4.07 1x8vA1 ALA 46 HB3 0.01 0.08 0.06 -0.04 1.41 1.52 1x8vA1 GLY 47 H 0.06 0.20 0.21 -0.55 8.43 8.35 1x8vA1 GLY 47 HA2 0.05 0.11 0.57 -0.51 4.01 4.22 1x8vA1 GLY 47 HA3 0.05 0.00 0.39 -0.51 4.01 3.94 1x8vA1 LYS 48 H 0.01 0.43 -0.53 -0.55 8.42 7.78 1x8vA1 LYS 48 HA -0.01 0.19 1.00 -0.75 4.32 4.75 1x8vA1 LYS 48 HB2 -0.04 0.04 0.09 -0.04 1.87 1.91 1x8vA1 LYS 48 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 1x8vA1 LYS 48 HG2 0.05 -0.09 -0.15 -0.04 1.46 1.23 1x8vA1 LYS 48 HG3 0.08 0.02 0.02 -0.04 1.46 1.53 1x8vA1 LYS 48 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1x8vA1 LYS 48 HD3 0.02 0.13 -0.06 -0.04 1.68 1.73 1x8vA1 LYS 48 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 1x8vA1 LYS 48 HE3 0.02 -0.02 0.02 -0.04 2.99 2.98 1x8vA1 GLN 49 H -0.05 0.20 0.20 -0.55 8.47 8.28 1x8vA1 GLN 49 HA -0.12 0.15 0.94 -0.75 4.36 4.58 1x8vA1 GLN 49 HB2 -0.04 0.02 0.02 -0.04 2.15 2.10 1x8vA1 GLN 49 HB3 -0.05 -0.02 0.16 -0.04 2.02 2.07 1x8vA1 GLN 49 HG2 -0.09 -0.03 -0.32 -0.04 2.40 1.92 1x8vA1 GLN 49 HG3 -0.11 0.04 -0.05 -0.04 2.39 2.23 1x8vA1 GLN 49 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.93 1x8vA1 GLN 49 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1x8vA1 VAL 50 H -0.43 0.64 0.37 -0.55 8.24 8.27 1x8vA1 VAL 50 HA -0.31 0.28 1.01 -0.75 4.13 4.37 1x8vA1 VAL 50 HB -1.83 -0.07 0.11 -0.04 2.12 0.29 1x8vA1 VAL 50 HG13 -0.46 -0.00 -0.30 -0.04 0.97 0.16 1x8vA1 VAL 50 HG23 -0.55 -0.00 -0.15 -0.04 0.95 0.21 1x8vA1 VAL 51 H -0.15 0.80 0.34 -0.55 8.24 8.68 1x8vA1 VAL 51 HA -0.12 0.18 0.79 -0.75 4.13 4.22 1x8vA1 VAL 51 HB -0.02 -0.05 0.27 -0.04 2.12 2.28 1x8vA1 VAL 51 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1x8vA1 VAL 51 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.84 1x8vA1 LEU 52 H -0.09 0.74 0.34 -0.55 8.37 8.82 1x8vA1 LEU 52 HA -0.07 0.10 0.80 -0.75 4.35 4.43 1x8vA1 LEU 52 HB2 0.12 -0.07 -0.07 -0.04 1.64 1.58 1x8vA1 LEU 52 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 1x8vA1 LEU 52 HG 0.01 0.06 -0.34 -0.04 1.64 1.33 1x8vA1 LEU 52 HD13 0.02 0.01 -0.21 -0.04 0.93 0.71 1x8vA1 LEU 52 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 1x8vA1 LEU 53 H -0.12 0.75 0.42 -0.55 8.37 8.88 1x8vA1 LEU 53 HA -0.02 0.37 0.94 -0.75 4.35 4.89 1x8vA1 LEU 53 HB2 -0.14 0.00 0.06 -0.04 1.64 1.53 1x8vA1 LEU 53 HB3 0.01 -0.12 -0.04 -0.04 1.64 1.45 1x8vA1 LEU 53 HG 0.01 0.10 -0.02 -0.04 1.64 1.68 1x8vA1 LEU 53 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.04 1x8vA1 LEU 53 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 1x8vA1 SER 54 H 0.02 0.57 0.40 -0.55 8.46 8.90 1x8vA1 SER 54 HA 0.03 0.06 0.63 -0.75 4.49 4.46 1x8vA1 SER 54 HB2 0.04 -0.08 0.06 -0.04 3.95 3.93 1x8vA1 SER 54 HB3 0.01 0.08 -0.15 -0.04 3.93 3.84 1x8vA1 GLY 55 H 0.10 0.17 0.12 -0.55 8.43 8.26 1x8vA1 GLY 55 HA2 0.10 0.07 0.39 -0.51 4.01 4.06 1x8vA1 GLY 55 HA3 0.09 0.14 0.70 -0.51 4.01 4.43 1x8vA1 SER 56 H 0.14 0.18 0.11 -0.55 8.46 8.33 1x8vA1 SER 56 HA 0.29 0.14 0.21 -0.75 4.49 4.38 1x8vA1 SER 56 HB2 0.18 0.05 0.07 -0.04 3.95 4.22 1x8vA1 SER 56 HB3 0.17 -0.02 0.11 -0.04 3.93 4.15 1x8vA1 HIS 57 H 0.20 0.10 -0.08 -0.55 8.41 8.08 1x8vA1 HIS 57 HA -0.00 0.10 0.39 -0.75 4.63 4.36 1x8vA1 HIS 57 HB2 0.03 0.02 0.10 -0.04 3.26 3.38 1x8vA1 HIS 57 HB3 0.03 -0.01 0.09 -0.04 3.20 3.26 1x8vA1 HIS 57 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 1x8vA1 HIS 57 HE1 -0.04 -0.06 0.02 -0.04 7.75 7.63 1x8vA1 ALA 58 H 0.11 0.16 -0.17 -0.55 8.40 7.95 1x8vA1 ALA 58 HA -0.04 0.03 0.41 -0.75 4.34 3.99 1x8vA1 ALA 58 HB3 0.06 0.06 0.05 -0.04 1.41 1.53 1x8vA1 ASN 59 H 0.09 0.54 -0.31 -0.55 8.53 8.30 1x8vA1 ASN 59 HA 0.03 0.02 0.34 -0.75 4.76 4.40 1x8vA1 ASN 59 HB2 0.28 0.05 0.01 -0.04 2.88 3.18 1x8vA1 ASN 59 HB3 0.56 0.05 -0.05 -0.04 2.79 3.31 1x8vA1 ASN 59 HD21 0.19 -0.14 0.02 -0.04 7.03 7.05 1x8vA1 ASN 59 HD22 0.32 0.52 0.10 -0.04 7.74 8.64 1x8vA1 GLU 60 H -0.16 0.49 -0.30 -0.55 8.60 8.09 1x8vA1 GLU 60 HA -1.33 0.01 0.32 -0.75 4.29 2.54 1x8vA1 GLU 60 HB2 -1.03 0.06 0.10 -0.04 2.09 1.17 1x8vA1 GLU 60 HB3 -0.46 0.11 0.12 -0.04 1.99 1.72 1x8vA1 GLU 60 HG2 -0.61 -0.02 -0.19 -0.04 2.34 1.48 1x8vA1 GLU 60 HG3 -1.87 -0.03 -0.00 -0.04 2.34 0.40 1x8vA1 PHE 61 H -0.12 0.37 -0.24 -0.55 8.34 7.79 1x8vA1 PHE 61 HA -0.25 -0.01 0.34 -0.75 4.62 3.95 1x8vA1 PHE 61 HB2 -0.25 -0.05 0.08 -0.04 3.15 2.89 1x8vA1 PHE 61 HB3 -0.19 0.18 0.15 -0.04 3.06 3.16 1x8vA1 PHE 61 HD2 -0.13 0.03 -0.07 -0.04 7.28 7.06 1x8vA1 PHE 61 HE2 -0.25 -0.01 -0.13 -0.04 7.38 6.95 1x8vA1 PHE 61 HZ -0.83 -0.01 -0.17 -0.04 7.32 6.27 1x8vA1 PHE 62 H 0.00 0.44 -0.23 -0.55 8.34 8.01 1x8vA1 PHE 62 HA -0.65 -0.02 0.27 -0.75 4.62 3.47 1x8vA1 PHE 62 HB2 -0.26 0.01 0.01 -0.04 3.15 2.88 1x8vA1 PHE 62 HB3 -0.55 0.11 0.11 -0.04 3.06 2.69 1x8vA1 PHE 62 HD2 -1.16 0.00 -0.24 -0.04 7.28 5.84 1x8vA1 PHE 62 HE2 -0.25 0.07 -0.30 -0.04 7.38 6.86 1x8vA1 PHE 62 HZ -0.11 -0.02 -0.41 -0.04 7.32 6.74 1x8vA1 PHE 63 H -0.03 0.68 -0.10 -0.55 8.34 8.33 1x8vA1 PHE 63 HA -0.06 0.09 0.45 -0.75 4.62 4.35 1x8vA1 PHE 63 HB2 0.14 0.07 -0.04 -0.04 3.15 3.28 1x8vA1 PHE 63 HB3 0.32 -0.12 -0.39 -0.04 3.06 2.83 1x8vA1 PHE 63 HD2 0.31 0.12 -0.08 -0.04 7.28 7.58 1x8vA1 PHE 63 HE2 0.27 0.01 -0.09 -0.04 7.38 7.53 1x8vA1 PHE 63 HZ 0.13 -0.00 -0.14 -0.04 7.32 7.27 1x8vA1 ARG 64 H -0.23 0.55 -0.20 -0.55 8.46 8.03 1x8vA1 ARG 64 HA 0.01 -0.00 0.66 -0.75 4.34 4.25 1x8vA1 ARG 64 HB2 -0.21 0.14 0.06 -0.04 1.90 1.85 1x8vA1 ARG 64 HB3 -0.07 -0.10 0.09 -0.04 1.80 1.69 1x8vA1 ARG 64 HG2 0.11 -0.07 -0.02 -0.04 1.67 1.65 1x8vA1 ARG 64 HG3 -0.55 0.07 0.01 -0.04 1.67 1.16 1x8vA1 ARG 64 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1x8vA1 ARG 64 HD3 -0.23 0.01 -0.06 -0.04 3.22 2.91 1x8vA1 ALA 65 H -0.38 0.33 -0.39 -0.55 8.40 7.42 1x8vA1 ALA 65 HA -0.26 -0.07 0.48 -0.75 4.34 3.74 1x8vA1 ALA 65 HB3 -0.65 0.04 0.07 -0.04 1.41 0.83 1x8vA1 GLY 66 H -0.11 0.04 0.22 -0.55 8.43 8.04 1x8vA1 GLY 66 HA2 -0.08 0.21 0.64 -0.51 4.01 4.27 1x8vA1 GLY 66 HA3 -0.05 -0.01 0.40 -0.51 4.01 3.84 1x8vA1 ASP 67 H -0.03 0.18 0.18 -0.55 8.40 8.18 1x8vA1 ASP 67 HA 0.01 0.30 0.31 -0.75 4.63 4.51 1x8vA1 ASP 67 HB2 0.01 0.00 0.08 -0.04 2.71 2.77 1x8vA1 ASP 67 HB3 0.04 -0.03 0.11 -0.04 2.70 2.78 1x8vA1 ASP 68 H -0.01 -0.04 -0.56 -0.55 8.40 7.24 1x8vA1 ASP 68 HA 0.02 0.13 0.44 -0.75 4.63 4.47 1x8vA1 ASP 68 HB2 0.03 -0.02 -0.04 -0.04 2.71 2.63 1x8vA1 ASP 68 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 1x8vA1 ASP 69 H -0.02 0.34 -0.25 -0.55 8.40 7.93 1x8vA1 ASP 69 HA 0.29 0.14 0.75 -0.75 4.63 5.07 1x8vA1 ASP 69 HB2 -0.21 0.02 0.10 -0.04 2.71 2.58 1x8vA1 ASP 69 HB3 -0.36 0.01 -0.06 -0.04 2.70 2.24 1x8vA1 LEU 70 H -0.17 0.55 -0.01 -0.55 8.37 8.19 1x8vA1 LEU 70 HA -0.12 0.17 0.75 -0.75 4.35 4.39 1x8vA1 LEU 70 HB2 -0.41 0.08 0.02 -0.04 1.64 1.29 1x8vA1 LEU 70 HB3 -0.35 -0.00 -0.14 -0.04 1.64 1.11 1x8vA1 LEU 70 HG -0.66 -0.10 -0.27 -0.04 1.64 0.56 1x8vA1 LEU 70 HD13 -0.72 0.05 -0.10 -0.04 0.93 0.12 1x8vA1 LEU 70 HD23 -0.18 0.03 -0.17 -0.04 0.89 0.53 1x8vA1 ASP 71 H -0.05 0.71 0.14 -0.55 8.40 8.65 1x8vA1 ASP 71 HA -0.03 0.06 0.81 -0.75 4.63 4.71 1x8vA1 ASP 71 HB2 -0.01 0.18 0.07 -0.04 2.71 2.91 1x8vA1 ASP 71 HB3 -0.03 -0.00 0.13 -0.04 2.70 2.76 1x8vA1 GLN 72 H -0.04 0.16 0.26 -0.55 8.47 8.30 1x8vA1 GLN 72 HA -0.18 0.24 0.72 -0.75 4.36 4.39 1x8vA1 GLN 72 HB2 -0.44 0.09 0.11 -0.04 2.15 1.87 1x8vA1 GLN 72 HB3 -0.19 -0.05 0.12 -0.04 2.02 1.86 1x8vA1 GLN 72 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 1x8vA1 GLN 72 HG3 -0.02 0.13 0.11 -0.04 2.39 2.57 1x8vA1 GLN 72 HE21 0.02 0.02 0.02 -0.04 6.97 6.98 1x8vA1 GLN 72 HE22 0.06 0.03 0.03 -0.04 7.69 7.77 1x8vA1 ALA 73 H -0.02 0.02 0.01 -0.55 8.40 7.87 1x8vA1 ALA 73 HA 0.02 0.07 0.34 -0.75 4.34 4.01 1x8vA1 ALA 73 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 1x8vA1 LYS 74 H -0.05 0.11 -0.25 -0.55 8.42 7.68 1x8vA1 LYS 74 HA -0.07 0.23 0.89 -0.75 4.32 4.62 1x8vA1 LYS 74 HB2 -0.04 0.03 0.01 -0.04 1.87 1.83 1x8vA1 LYS 74 HB3 -0.05 0.03 0.13 -0.04 1.79 1.86 1x8vA1 LYS 74 HG2 -0.02 -0.10 -0.14 -0.04 1.46 1.16 1x8vA1 LYS 74 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.39 1x8vA1 LYS 74 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.59 1x8vA1 LYS 74 HD3 -0.03 0.18 -0.37 -0.04 1.68 1.42 1x8vA1 LYS 74 HE2 -0.00 -0.06 -0.12 -0.04 2.99 2.77 1x8vA1 LYS 74 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1x8vA1 ALA 75 H -0.17 0.47 -0.34 -0.55 8.40 7.82 1x8vA1 ALA 75 HA -0.11 0.15 0.50 -0.75 4.34 4.12 1x8vA1 ALA 75 HB3 -0.41 0.00 -0.14 -0.04 1.41 0.83 1x8vA1 TYR 76 H -0.16 0.15 -0.35 -0.55 8.29 7.38 1x8vA1 TYR 76 HA -0.28 0.22 0.86 -0.75 4.56 4.60 1x8vA1 TYR 76 HB2 -0.36 0.03 0.13 -0.04 3.06 2.81 1x8vA1 TYR 76 HB3 -1.00 -0.05 0.09 -0.04 2.98 1.98 1x8vA1 TYR 76 HD2 0.17 0.03 -0.02 -0.04 7.15 7.28 1x8vA1 TYR 76 HE2 0.13 0.02 0.02 -0.04 6.85 6.98 1x8vA1 PRO 77 HA -0.26 0.04 0.38 -0.51 4.44 4.09 1x8vA1 PRO 77 HB2 -0.25 0.09 -0.06 -0.04 2.28 2.02 1x8vA1 PRO 77 HB3 -0.21 0.07 0.04 -0.04 2.02 1.88 1x8vA1 PRO 77 HG2 -0.71 -0.09 -0.20 -0.04 2.03 1.00 1x8vA1 PRO 77 HG3 -0.65 0.11 -0.11 -0.04 2.03 1.33 1x8vA1 PRO 77 HD2 -0.46 0.23 -0.08 -0.04 3.68 3.33 1x8vA1 PRO 77 HD3 -0.26 0.27 -0.32 -0.04 3.65 3.30 1x8vA1 PHE 78 H -0.49 0.13 -0.37 -0.55 8.34 7.05 1x8vA1 PHE 78 HA -0.31 0.10 0.45 -0.75 4.62 4.10 1x8vA1 PHE 78 HB2 -0.13 0.04 0.10 -0.04 3.15 3.12 1x8vA1 PHE 78 HB3 -0.10 -0.02 0.01 -0.04 3.06 2.91 1x8vA1 PHE 78 HD2 -0.13 0.00 -0.18 -0.04 7.28 6.93 1x8vA1 PHE 78 HE2 0.19 0.04 -0.05 -0.04 7.38 7.51 1x8vA1 PHE 78 HZ 0.03 0.04 -0.03 -0.04 7.32 7.32 1x8vA1 MET 79 H -0.71 0.42 -0.38 -0.55 8.47 7.25 1x8vA1 MET 79 HA -0.60 0.14 0.67 -0.75 4.52 3.98 1x8vA1 MET 79 HB2 -0.54 0.15 0.07 -0.04 2.15 1.79 1x8vA1 MET 79 HB3 -1.08 -0.05 0.04 -0.04 2.03 0.90 1x8vA1 MET 79 HG2 -0.95 -0.01 -0.03 -0.04 2.63 1.60 1x8vA1 MET 79 HG3 -0.45 -0.01 -0.01 -0.04 2.56 2.05 1x8vA1 MET 79 HE3 -1.67 -0.02 -0.02 -0.04 2.10 0.36 1x8vA1 THR 80 H -0.33 0.32 -0.12 -0.55 8.28 7.60 1x8vA1 THR 80 HA -0.14 0.04 0.36 -0.75 4.39 3.89 1x8vA1 THR 80 HB -0.15 0.10 0.13 -0.04 4.32 4.35 1x8vA1 THR 80 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1x8vA1 PRO 81 HA -0.06 0.03 0.45 -0.51 4.44 4.35 1x8vA1 PRO 81 HB2 -0.37 0.10 -0.03 -0.04 2.28 1.94 1x8vA1 PRO 81 HB3 -0.36 -0.01 0.06 -0.04 2.02 1.67 1x8vA1 PRO 81 HG2 -0.83 0.14 0.06 -0.04 2.03 1.35 1x8vA1 PRO 81 HG3 -1.07 -0.04 -0.03 -0.04 2.03 0.84 1x8vA1 PRO 81 HD2 -0.38 0.24 -0.14 -0.04 3.68 3.36 1x8vA1 PRO 81 HD3 -0.34 0.14 0.15 -0.04 3.65 3.55 1x8vA1 ILE 82 H -0.32 0.19 -0.51 -0.55 8.25 7.06 1x8vA1 ILE 82 HA -0.14 0.06 0.49 -0.75 4.18 3.84 1x8vA1 ILE 82 HB -0.63 0.06 0.14 -0.04 1.89 1.43 1x8vA1 ILE 82 HG12 -0.16 -0.02 -0.00 -0.04 1.49 1.26 1x8vA1 ILE 82 HG13 -0.26 0.04 0.02 -0.04 1.21 0.97 1x8vA1 ILE 82 HG23 -0.29 -0.03 -0.16 -0.04 0.93 0.41 1x8vA1 ILE 82 HD13 -0.21 -0.02 -0.07 -0.04 0.88 0.55 1x8vA1 PHE 83 H -0.28 0.50 0.02 -0.55 8.34 8.03 1x8vA1 PHE 83 HA -0.05 0.04 0.53 -0.75 4.62 4.39 1x8vA1 PHE 83 HB2 -0.08 0.09 0.08 -0.04 3.15 3.20 1x8vA1 PHE 83 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.95 1x8vA1 PHE 83 HD2 -0.07 0.02 -0.11 -0.04 7.28 7.08 1x8vA1 PHE 83 HE2 -0.05 -0.03 -0.08 -0.04 7.38 7.18 1x8vA1 PHE 83 HZ -0.02 -0.06 0.00 -0.04 7.32 7.20 1x8vA1 GLY 84 H 0.03 0.42 -0.26 -0.55 8.43 8.07 1x8vA1 GLY 84 HA2 0.04 0.05 0.13 -0.51 4.01 3.72 1x8vA1 GLY 84 HA3 0.04 0.09 0.20 -0.51 4.01 3.83 1x8vA1 ARG 95 HA 0.02 -0.02 0.21 -0.75 4.34 3.79 1x8vA1 ARG 96 H 0.04 0.27 0.17 -0.55 8.46 8.39 1x8vA1 ARG 96 HA -0.02 0.13 0.55 -0.75 4.34 4.24 1x8vA1 ARG 96 HB2 0.07 -0.02 0.13 -0.04 1.90 2.04 1x8vA1 ARG 96 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 1x8vA1 ARG 96 HG2 -0.02 0.04 0.37 -0.04 1.67 2.02 1x8vA1 ARG 96 HG3 0.02 -0.01 0.35 -0.04 1.67 2.00 1x8vA1 ARG 96 HD2 0.04 0.04 -0.86 -0.04 3.22 2.41 1x8vA1 ARG 96 HD3 0.07 -0.01 -0.11 -0.04 3.22 3.13 1x8vA1 LYS 97 H 0.09 0.20 -0.01 -0.55 8.42 8.15 1x8vA1 LYS 97 HA 0.35 0.11 0.46 -0.75 4.32 4.49 1x8vA1 LYS 97 HB2 0.08 0.03 0.06 -0.04 1.87 2.00 1x8vA1 LYS 97 HB3 0.11 0.02 0.02 -0.04 1.79 1.90 1x8vA1 LYS 97 HG2 0.16 0.03 0.02 -0.04 1.46 1.63 1x8vA1 LYS 97 HG3 0.12 -0.01 0.08 -0.04 1.46 1.61 1x8vA1 LYS 97 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 1x8vA1 LYS 97 HD3 0.09 0.06 0.02 -0.04 1.68 1.80 1x8vA1 LYS 97 HE2 0.07 -0.00 0.03 -0.04 2.99 3.04 1x8vA1 LYS 97 HE3 0.05 -0.05 0.00 -0.04 2.99 2.95 1x8vA1 GLU 98 H 0.04 0.13 -0.34 -0.55 8.60 7.88 1x8vA1 GLU 98 HA 0.02 0.00 0.41 -0.75 4.29 3.97 1x8vA1 GLU 98 HB2 0.01 0.17 0.05 -0.04 2.09 2.28 1x8vA1 GLU 98 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1x8vA1 GLU 98 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 1x8vA1 GLU 98 HG3 0.03 -0.07 0.03 -0.04 2.34 2.28 1x8vA1 MET 99 H -0.02 0.29 -0.32 -0.55 8.47 7.87 1x8vA1 MET 99 HA -0.03 0.11 0.67 -0.75 4.52 4.50 1x8vA1 MET 99 HB2 -0.03 0.19 0.17 -0.04 2.15 2.44 1x8vA1 MET 99 HB3 -0.07 0.02 0.03 -0.04 2.03 1.97 1x8vA1 MET 99 HG2 -0.03 -0.02 0.00 -0.04 2.63 2.54 1x8vA1 MET 99 HG3 -0.04 0.00 0.07 -0.04 2.56 2.55 1x8vA1 MET 99 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1x8vA1 LEU 100 H -0.13 0.58 0.08 -0.55 8.37 8.35 1x8vA1 LEU 100 HA -0.19 0.25 1.07 -0.75 4.35 4.72 1x8vA1 LEU 100 HB2 -0.67 -0.00 0.02 -0.04 1.64 0.95 1x8vA1 LEU 100 HB3 -0.49 0.00 0.03 -0.04 1.64 1.14 1x8vA1 LEU 100 HG -0.17 -0.06 -0.01 -0.04 1.64 1.36 1x8vA1 LEU 100 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 1x8vA1 LEU 100 HD23 -0.17 0.04 -0.07 -0.04 0.89 0.66 1x8vA1 HIS 101 H -0.06 0.41 0.18 -0.55 8.41 8.39 1x8vA1 HIS 101 HA -0.05 0.33 1.21 -0.75 4.63 5.36 1x8vA1 HIS 101 HB2 -0.01 -0.07 0.12 -0.04 3.26 3.26 1x8vA1 HIS 101 HB3 -0.03 -0.02 -0.02 -0.04 3.20 3.08 1x8vA1 HIS 101 HD2 -0.04 0.12 0.00 -0.04 6.97 7.01 1x8vA1 HIS 101 HE1 -0.00 -0.02 -0.11 -0.04 7.75 7.58 1x8vA1 ASN 102 H 0.06 0.71 0.21 -0.55 8.53 8.97 1x8vA1 ASN 102 HA 0.04 0.04 0.31 -0.75 4.76 4.39 1x8vA1 ASN 102 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 1x8vA1 ASN 102 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 1x8vA1 ASN 102 HD21 0.03 -0.04 -0.12 -0.04 7.03 6.87 1x8vA1 ASN 102 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1x8vA1 ALA 103 H 0.00 0.21 -0.17 -0.55 8.40 7.90 1x8vA1 ALA 103 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1x8vA1 ALA 103 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1x8vA1 ALA 104 H 0.00 0.20 -0.23 -0.55 8.40 7.82 1x8vA1 ALA 104 HA 0.12 0.04 0.42 -0.75 4.34 4.16 1x8vA1 ALA 104 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 1x8vA1 LEU 105 H 0.03 0.32 -0.43 -0.55 8.37 7.75 1x8vA1 LEU 105 HA 0.09 0.13 0.73 -0.75 4.35 4.55 1x8vA1 LEU 105 HB2 0.02 0.04 0.03 -0.04 1.64 1.70 1x8vA1 LEU 105 HB3 0.03 -0.08 0.13 -0.04 1.64 1.68 1x8vA1 LEU 105 HG -0.07 0.15 -0.08 -0.04 1.64 1.59 1x8vA1 LEU 105 HD13 -0.03 -0.00 -0.20 -0.04 0.93 0.65 1x8vA1 LEU 105 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1x8vA1 ARG 106 H 0.05 0.39 -0.25 -0.55 8.46 8.10 1x8vA1 ARG 106 HA 0.03 0.04 0.48 -0.75 4.34 4.13 1x8vA1 ARG 106 HB2 0.02 0.11 0.11 -0.04 1.90 2.09 1x8vA1 ARG 106 HB3 0.01 -0.19 0.06 -0.04 1.80 1.64 1x8vA1 ARG 106 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 1x8vA1 ARG 106 HG3 0.02 0.22 0.07 -0.04 1.67 1.93 1x8vA1 ARG 106 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1x8vA1 ARG 106 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1x8vA1 GLY 107 H 0.02 0.15 0.20 -0.55 8.43 8.26 1x8vA1 GLY 107 HA2 0.03 0.12 0.40 -0.51 4.01 4.04 1x8vA1 GLY 107 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 1x8vA1 GLU 108 H -0.00 0.10 -0.17 -0.55 8.60 7.99 1x8vA1 GLU 108 HA -0.01 0.08 0.41 -0.75 4.29 4.01 1x8vA1 GLU 108 HB2 -0.01 0.03 0.11 -0.04 2.09 2.17 1x8vA1 GLU 108 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1x8vA1 GLU 108 HG2 -0.01 -0.10 -0.05 -0.04 2.34 2.15 1x8vA1 GLU 108 HG3 -0.02 0.08 -0.22 -0.04 2.34 2.14 1x8vA1 GLN 109 H -0.02 0.50 -0.58 -0.55 8.47 7.82 1x8vA1 GLN 109 HA -0.15 0.09 0.74 -0.75 4.36 4.29 1x8vA1 GLN 109 HB2 -0.03 0.29 0.00 -0.04 2.15 2.37 1x8vA1 GLN 109 HB3 -0.43 -0.01 0.09 -0.04 2.02 1.63 1x8vA1 GLN 109 HG2 -0.03 -0.17 -0.09 -0.04 2.40 2.07 1x8vA1 GLN 109 HG3 0.01 0.19 0.04 -0.04 2.39 2.58 1x8vA1 GLN 109 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.84 1x8vA1 GLN 109 HE22 -0.03 -0.07 -0.13 -0.04 7.69 7.42 1x8vA1 MET 110 H -0.01 0.43 -0.13 -0.55 8.47 8.21 1x8vA1 MET 110 HA 0.13 0.06 0.35 -0.75 4.52 4.30 1x8vA1 MET 110 HB2 0.02 0.12 0.16 -0.04 2.15 2.40 1x8vA1 MET 110 HB3 0.04 -0.02 -0.03 -0.04 2.03 1.98 1x8vA1 MET 110 HG2 0.09 0.11 0.02 -0.04 2.63 2.81 1x8vA1 MET 110 HG3 0.06 -0.03 0.00 -0.04 2.56 2.54 1x8vA1 MET 110 HE3 0.45 0.01 -0.12 -0.04 2.10 2.40 1x8vA1 LYS 111 H -0.02 0.21 -0.16 -0.55 8.42 7.90 1x8vA1 LYS 111 HA 0.01 0.16 0.43 -0.75 4.32 4.17 1x8vA1 LYS 111 HB2 -0.00 0.05 0.09 -0.04 1.87 1.97 1x8vA1 LYS 111 HB3 -0.01 0.01 0.06 -0.04 1.79 1.80 1x8vA1 LYS 111 HG2 0.02 -0.06 -0.24 -0.04 1.46 1.13 1x8vA1 LYS 111 HG3 0.04 0.10 -0.04 -0.04 1.46 1.51 1x8vA1 LYS 111 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1x8vA1 LYS 111 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1x8vA1 LYS 111 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1x8vA1 LYS 111 HE3 0.05 -0.04 -0.09 -0.04 2.99 2.86 1x8vA1 GLY 112 H -0.07 0.21 -0.24 -0.55 8.43 7.78 1x8vA1 GLY 112 HA2 -0.00 -0.00 0.43 -0.51 4.01 3.92 1x8vA1 GLY 112 HA3 -0.06 0.11 0.30 -0.51 4.01 3.84 1x8vA1 HIS 113 H -0.09 0.50 -0.15 -0.55 8.41 8.12 1x8vA1 HIS 113 HA 0.07 0.01 0.42 -0.75 4.63 4.39 1x8vA1 HIS 113 HB2 0.10 0.10 0.11 -0.04 3.26 3.53 1x8vA1 HIS 113 HB3 0.17 -0.07 -0.02 -0.04 3.20 3.25 1x8vA1 HIS 113 HD2 0.09 -0.11 -0.02 -0.04 6.97 6.89 1x8vA1 HIS 113 HE1 0.04 0.47 0.18 -0.04 7.75 8.40 1x8vA1 ALA 114 H 0.07 0.61 -0.18 -0.55 8.40 8.36 1x8vA1 ALA 114 HA 0.01 0.03 0.37 -0.75 4.34 4.00 1x8vA1 ALA 114 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1x8vA1 ALA 115 H 0.05 0.48 -0.18 -0.55 8.40 8.20 1x8vA1 ALA 115 HA 0.04 -0.05 0.46 -0.75 4.34 4.04 1x8vA1 ALA 115 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1x8vA1 THR 116 H 0.07 0.52 -0.17 -0.55 8.28 8.14 1x8vA1 THR 116 HA 0.03 0.01 0.43 -0.75 4.39 4.10 1x8vA1 THR 116 HB 0.13 0.14 0.17 -0.04 4.32 4.71 1x8vA1 THR 116 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 1x8vA1 ILE 117 H 0.04 0.70 -0.11 -0.55 8.25 8.34 1x8vA1 ILE 117 HA 0.01 -0.01 0.42 -0.75 4.18 3.85 1x8vA1 ILE 117 HB -0.01 0.10 0.13 -0.04 1.89 2.06 1x8vA1 ILE 117 HG12 -0.00 -0.09 0.01 -0.04 1.49 1.36 1x8vA1 ILE 117 HG13 0.02 0.17 0.08 -0.04 1.21 1.45 1x8vA1 ILE 117 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.73 1x8vA1 ILE 117 HD13 -0.25 -0.02 -0.11 -0.04 0.88 0.46 1x8vA1 GLU 118 H 0.01 0.58 -0.19 -0.55 8.60 8.45 1x8vA1 GLU 118 HA -0.01 0.03 0.35 -0.75 4.29 3.91 1x8vA1 GLU 118 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1x8vA1 GLU 118 HB3 0.02 0.12 0.18 -0.04 1.99 2.26 1x8vA1 GLU 118 HG2 -0.01 0.02 -0.30 -0.04 2.34 2.00 1x8vA1 GLU 118 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1x8vA1 ASP 119 H -0.00 0.52 -0.27 -0.55 8.40 8.11 1x8vA1 ASP 119 HA -0.03 -0.01 0.41 -0.75 4.63 4.25 1x8vA1 ASP 119 HB2 -0.01 0.04 0.13 -0.04 2.71 2.82 1x8vA1 ASP 119 HB3 -0.01 0.16 0.15 -0.04 2.70 2.95 1x8vA1 GLN 120 H -0.02 0.54 -0.15 -0.55 8.47 8.29 1x8vA1 GLN 120 HA -0.07 0.02 0.40 -0.75 4.36 3.96 1x8vA1 GLN 120 HB2 -0.01 0.09 0.10 -0.04 2.15 2.30 1x8vA1 GLN 120 HB3 0.02 -0.07 -0.02 -0.04 2.02 1.91 1x8vA1 GLN 120 HG2 0.00 0.27 -0.03 -0.04 2.40 2.60 1x8vA1 GLN 120 HG3 0.03 -0.05 -0.34 -0.04 2.39 1.99 1x8vA1 GLN 120 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 1x8vA1 GLN 120 HE22 -0.02 0.09 -0.02 -0.04 7.69 7.70 1x8vA1 VAL 121 H -0.05 0.57 -0.18 -0.55 8.24 8.04 1x8vA1 VAL 121 HA -0.10 -0.01 0.44 -0.75 4.13 3.71 1x8vA1 VAL 121 HB -0.06 0.13 0.15 -0.04 2.12 2.30 1x8vA1 VAL 121 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 1x8vA1 VAL 121 HG23 -0.04 0.06 0.03 -0.04 0.95 0.95 1x8vA1 ARG 122 H -0.07 0.58 -0.07 -0.55 8.46 8.35 1x8vA1 ARG 122 HA -0.13 0.02 0.35 -0.75 4.34 3.83 1x8vA1 ARG 122 HB2 -0.06 0.09 0.13 -0.04 1.90 2.01 1x8vA1 ARG 122 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 1x8vA1 ARG 122 HG2 -0.06 -0.03 0.00 -0.04 1.67 1.53 1x8vA1 ARG 122 HG3 -0.05 0.21 0.08 -0.04 1.67 1.87 1x8vA1 ARG 122 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1x8vA1 ARG 122 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1x8vA1 ARG 123 H -0.09 0.48 -0.29 -0.55 8.46 8.01 1x8vA1 ARG 123 HA -0.09 0.01 0.46 -0.75 4.34 3.97 1x8vA1 ARG 123 HB2 -0.12 0.12 0.15 -0.04 1.90 2.00 1x8vA1 ARG 123 HB3 -0.13 -0.06 0.02 -0.04 1.80 1.58 1x8vA1 ARG 123 HG2 -0.08 -0.06 0.03 -0.04 1.67 1.51 1x8vA1 ARG 123 HG3 -0.08 0.23 0.08 -0.04 1.67 1.86 1x8vA1 ARG 123 HD2 -0.09 -0.05 -0.04 -0.04 3.22 3.00 1x8vA1 ARG 123 HD3 -0.12 -0.01 -0.08 -0.04 3.22 2.97 1x8vA1 MET 124 H -0.12 0.49 -0.17 -0.55 8.47 8.13 1x8vA1 MET 124 HA -0.05 0.01 0.45 -0.75 4.52 4.17 1x8vA1 MET 124 HB2 -0.15 0.14 0.19 -0.04 2.15 2.29 1x8vA1 MET 124 HB3 -0.09 -0.08 -0.00 -0.04 2.03 1.82 1x8vA1 MET 124 HG2 -0.02 0.11 0.05 -0.04 2.63 2.73 1x8vA1 MET 124 HG3 -0.23 -0.09 0.03 -0.04 2.56 2.22 1x8vA1 MET 124 HE3 -0.28 -0.00 0.05 -0.04 2.10 1.83 1x8vA1 ILE 125 H -0.31 0.45 -0.27 -0.55 8.25 7.57 1x8vA1 ILE 125 HA -1.38 0.14 0.82 -0.75 4.18 3.00 1x8vA1 ILE 125 HB -1.60 -0.05 0.08 -0.04 1.89 0.28 1x8vA1 ILE 125 HG12 -0.34 0.21 0.02 -0.04 1.49 1.34 1x8vA1 ILE 125 HG13 -0.29 0.04 -0.27 -0.04 1.21 0.65 1x8vA1 ILE 125 HG23 -1.34 0.02 -0.11 -0.04 0.93 -0.54 1x8vA1 ILE 125 HD13 -0.16 -0.03 -0.13 -0.04 0.88 0.53 1x8vA1 ALA 126 H -0.17 0.34 -0.40 -0.55 8.40 7.62 1x8vA1 ALA 126 HA -0.06 0.04 0.36 -0.75 4.34 3.92 1x8vA1 ALA 126 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1x8vA1 ASP 127 H 0.02 0.16 -0.36 -0.55 8.40 7.67 1x8vA1 ASP 127 HA 0.09 0.18 0.80 -0.75 4.63 4.94 1x8vA1 ASP 127 HB2 0.09 -0.02 0.13 -0.04 2.71 2.86 1x8vA1 ASP 127 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.69 1x8vA1 TRP 128 H 0.19 0.52 -0.36 -0.55 7.97 7.77 1x8vA1 TRP 128 HA -0.01 0.01 0.33 -0.75 4.62 4.20 1x8vA1 TRP 128 HB2 -0.26 0.22 0.08 -0.04 3.23 3.23 1x8vA1 TRP 128 HB3 -0.61 0.03 -0.18 -0.04 3.23 2.42 1x8vA1 TRP 128 HD1 -0.14 -0.07 -0.17 -0.04 7.22 6.80 1x8vA1 TRP 128 HE1 -0.16 -0.01 -0.05 -0.04 10.20 9.94 1x8vA1 TRP 128 HE3 -2.60 0.07 -0.16 -0.04 7.59 4.86 1x8vA1 TRP 128 HZ2 -1.68 -0.07 -0.12 -0.04 7.44 5.53 1x8vA1 TRP 128 HZ3 -0.68 0.01 -0.15 -0.04 7.13 6.28 1x8vA1 TRP 128 HH2 -0.54 -0.04 -0.14 -0.04 7.19 6.43 1x8vA1 GLY 129 H 0.26 0.12 -0.20 -0.55 8.43 8.06 1x8vA1 GLY 129 HA2 0.17 0.01 0.27 -0.51 4.01 3.94 1x8vA1 GLY 129 HA3 0.17 0.06 0.41 -0.51 4.01 4.14 1x8vA1 GLU 130 H 0.12 0.08 0.19 -0.55 8.60 8.43 1x8vA1 GLU 130 HA 0.15 0.09 0.48 -0.75 4.29 4.25 1x8vA1 GLU 130 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 1x8vA1 GLU 130 HB3 0.04 -0.01 0.18 -0.04 1.99 2.16 1x8vA1 GLU 130 HG2 0.02 0.02 -0.19 -0.04 2.34 2.14 1x8vA1 GLU 130 HG3 0.02 0.01 0.09 -0.04 2.34 2.43 1x8vA1 ALA 131 H 0.07 0.21 0.09 -0.55 8.40 8.23 1x8vA1 ALA 131 HA -0.12 0.19 0.57 -0.75 4.34 4.23 1x8vA1 ALA 131 HB3 -0.12 -0.01 0.05 -0.04 1.41 1.29 1x8vA1 GLY 132 H -1.03 0.51 0.36 -0.55 8.43 7.72 1x8vA1 GLY 132 HA2 -0.43 0.01 0.40 -0.51 4.01 3.48 1x8vA1 GLY 132 HA3 -0.71 0.15 0.52 -0.51 4.01 3.46 1x8vA1 GLU 133 H -0.32 0.26 0.24 -0.55 8.60 8.24 1x8vA1 GLU 133 HA -0.29 0.30 1.09 -0.75 4.29 4.64 1x8vA1 GLU 133 HB2 -0.19 -0.00 -0.11 -0.04 2.09 1.75 1x8vA1 GLU 133 HB3 -0.15 -0.05 0.06 -0.04 1.99 1.81 1x8vA1 GLU 133 HG2 -0.10 0.07 -0.02 -0.04 2.34 2.25 1x8vA1 GLU 133 HG3 -0.10 0.00 -0.11 -0.04 2.34 2.09 1x8vA1 ILE 134 H -0.12 0.68 0.40 -0.55 8.25 8.67 1x8vA1 ILE 134 HA -0.10 0.20 0.90 -0.75 4.18 4.42 1x8vA1 ILE 134 HB -0.13 -0.06 0.03 -0.04 1.89 1.69 1x8vA1 ILE 134 HG12 -0.19 0.11 -0.08 -0.04 1.49 1.28 1x8vA1 ILE 134 HG13 -0.12 -0.09 -0.29 -0.04 1.21 0.67 1x8vA1 ILE 134 HG23 -0.53 0.02 -0.23 -0.04 0.93 0.15 1x8vA1 ILE 134 HD13 -0.42 0.01 -0.17 -0.04 0.88 0.25 1x8vA1 ASP 135 H -0.01 0.23 0.16 -0.55 8.40 8.23 1x8vA1 ASP 135 HA -0.00 0.29 0.79 -0.75 4.63 4.95 1x8vA1 ASP 135 HB2 -0.02 0.09 0.01 -0.04 2.71 2.76 1x8vA1 ASP 135 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 1x8vA1 LEU 136 H 0.03 0.73 0.24 -0.55 8.37 8.82 1x8vA1 LEU 136 HA 0.07 0.05 0.35 -0.75 4.35 4.06 1x8vA1 LEU 136 HB2 0.01 0.01 0.12 -0.04 1.64 1.75 1x8vA1 LEU 136 HB3 0.17 0.00 0.02 -0.04 1.64 1.80 1x8vA1 LEU 136 HG 0.02 0.16 0.02 -0.04 1.64 1.80 1x8vA1 LEU 136 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.74 1x8vA1 LEU 136 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 1x8vA1 LEU 137 H 0.02 0.11 -0.16 -0.55 8.37 7.79 1x8vA1 LEU 137 HA 0.06 0.12 0.42 -0.75 4.35 4.19 1x8vA1 LEU 137 HB2 0.01 0.12 -0.05 -0.04 1.64 1.67 1x8vA1 LEU 137 HB3 -0.01 -0.10 -0.01 -0.04 1.64 1.48 1x8vA1 LEU 137 HG -0.10 -0.03 -0.30 -0.04 1.64 1.17 1x8vA1 LEU 137 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 1x8vA1 LEU 137 HD23 -0.01 0.08 -0.08 -0.04 0.89 0.85 1x8vA1 ASP 138 H 0.01 0.04 -0.20 -0.55 8.40 7.70 1x8vA1 ASP 138 HA -0.04 0.07 0.36 -0.75 4.63 4.27 1x8vA1 ASP 138 HB2 0.03 0.02 0.13 -0.04 2.71 2.86 1x8vA1 ASP 138 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 1x8vA1 PHE 139 H 0.12 0.52 -0.11 -0.55 8.34 8.32 1x8vA1 PHE 139 HA -0.06 0.07 0.46 -0.75 4.62 4.34 1x8vA1 PHE 139 HB2 -0.08 -0.03 0.05 -0.04 3.15 3.05 1x8vA1 PHE 139 HB3 -0.32 0.00 0.09 -0.04 3.06 2.80 1x8vA1 PHE 139 HD2 -0.78 -0.00 -0.09 -0.04 7.28 6.37 1x8vA1 PHE 139 HE2 -0.38 0.07 -0.16 -0.04 7.38 6.87 1x8vA1 PHE 139 HZ -0.40 0.04 -0.11 -0.04 7.32 6.82 1x8vA1 PHE 140 H 0.08 0.62 0.05 -0.55 8.34 8.53 1x8vA1 PHE 140 HA -0.24 0.02 0.46 -0.75 4.62 4.11 1x8vA1 PHE 140 HB2 -0.00 0.16 0.15 -0.04 3.15 3.41 1x8vA1 PHE 140 HB3 -0.05 0.02 0.09 -0.04 3.06 3.08 1x8vA1 PHE 140 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.21 1x8vA1 PHE 140 HE2 -0.07 -0.00 -0.09 -0.04 7.38 7.18 1x8vA1 PHE 140 HZ -0.21 0.02 -0.11 -0.04 7.32 6.97 1x8vA1 ALA 141 H 0.04 0.54 -0.24 -0.55 8.40 8.20 1x8vA1 ALA 141 HA 0.01 0.03 0.42 -0.75 4.34 4.05 1x8vA1 ALA 141 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 1x8vA1 GLU 142 H -0.10 0.43 -0.20 -0.55 8.60 8.18 1x8vA1 GLU 142 HA -0.24 -0.01 0.45 -0.75 4.29 3.74 1x8vA1 GLU 142 HB2 -0.10 0.02 0.14 -0.04 2.09 2.11 1x8vA1 GLU 142 HB3 -0.17 0.14 0.19 -0.04 1.99 2.10 1x8vA1 GLU 142 HG2 -0.29 0.02 -0.20 -0.04 2.34 1.83 1x8vA1 GLU 142 HG3 -0.33 -0.10 0.01 -0.04 2.34 1.88 1x8vA1 LEU 143 H -0.34 0.68 0.01 -0.55 8.37 8.18 1x8vA1 LEU 143 HA -0.13 0.03 0.37 -0.75 4.35 3.86 1x8vA1 LEU 143 HB2 -0.73 0.05 0.08 -0.04 1.64 1.00 1x8vA1 LEU 143 HB3 -0.30 0.03 0.12 -0.04 1.64 1.45 1x8vA1 LEU 143 HG -0.06 -0.03 -0.31 -0.04 1.64 1.20 1x8vA1 LEU 143 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.67 1x8vA1 LEU 143 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.70 1x8vA1 THR 144 H -0.06 0.61 -0.29 -0.55 8.28 7.99 1x8vA1 THR 144 HA 0.01 -0.02 0.45 -0.75 4.39 4.08 1x8vA1 THR 144 HB 0.01 -0.03 0.10 -0.04 4.32 4.35 1x8vA1 THR 144 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1x8vA1 ILE 145 H -0.13 0.42 -0.41 -0.55 8.25 7.57 1x8vA1 ILE 145 HA -0.18 0.05 0.51 -0.75 4.18 3.80 1x8vA1 ILE 145 HB -0.49 0.22 0.19 -0.04 1.89 1.76 1x8vA1 ILE 145 HG12 -0.07 0.31 0.08 -0.04 1.49 1.77 1x8vA1 ILE 145 HG13 -0.14 -0.14 0.02 -0.04 1.21 0.90 1x8vA1 ILE 145 HG23 -0.21 -0.04 -0.19 -0.04 0.93 0.45 1x8vA1 ILE 145 HD13 -0.72 -0.01 -0.04 -0.04 0.88 0.07 1x8vA1 TYR 146 H -0.31 0.45 -0.13 -0.55 8.29 7.74 1x8vA1 TYR 146 HA -0.12 0.03 0.45 -0.75 4.56 4.17 1x8vA1 TYR 146 HB2 -0.09 0.14 0.14 -0.04 3.06 3.21 1x8vA1 TYR 146 HB3 -0.09 -0.03 0.01 -0.04 2.98 2.83 1x8vA1 TYR 146 HD2 -0.14 -0.01 -0.10 -0.04 7.15 6.86 1x8vA1 TYR 146 HE2 -0.09 -0.04 -0.20 -0.04 6.85 6.48 1x8vA1 THR 147 H 0.04 0.52 -0.01 -0.55 8.28 8.28 1x8vA1 THR 147 HA 0.05 0.05 0.41 -0.75 4.39 4.14 1x8vA1 THR 147 HB 0.06 -0.02 -0.01 -0.04 4.32 4.31 1x8vA1 THR 147 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 1x8vA1 SER 148 H 0.03 0.48 -0.25 -0.55 8.46 8.18 1x8vA1 SER 148 HA 0.03 0.02 0.35 -0.75 4.49 4.13 1x8vA1 SER 148 HB2 -0.03 0.08 0.17 -0.04 3.95 4.13 1x8vA1 SER 148 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 1x8vA1 SER 149 H -0.05 0.62 -0.15 -0.55 8.46 8.33 1x8vA1 SER 149 HA -0.06 0.04 0.42 -0.75 4.49 4.13 1x8vA1 SER 149 HB2 -0.01 -0.10 -0.02 -0.04 3.95 3.78 1x8vA1 SER 149 HB3 -0.16 0.03 0.08 -0.04 3.93 3.83 1x8vA1 ALA 150 H 0.00 0.57 -0.23 -0.55 8.40 8.20 1x8vA1 ALA 150 HA 0.00 0.06 0.14 -0.75 4.34 3.79 1x8vA1 ALA 150 HB3 0.01 0.00 0.06 -0.04 1.41 1.45 1x8vA1 CYS 151 H -0.00 0.58 -0.19 -0.55 8.50 8.35 1x8vA1 CYS 151 HA 0.04 0.04 0.56 -0.75 4.58 4.46 1x8vA1 CYS 151 HB2 -0.04 0.09 0.11 -0.04 2.97 3.09 1x8vA1 CYS 151 HB3 -0.60 -0.01 -0.04 -0.04 2.97 2.28 1x8vA1 LEU 152 H -0.11 0.60 0.01 -0.55 8.37 8.33 1x8vA1 LEU 152 HA -0.14 0.09 0.64 -0.75 4.35 4.18 1x8vA1 LEU 152 HB2 -0.11 0.16 0.07 -0.04 1.64 1.71 1x8vA1 LEU 152 HB3 -0.11 0.02 0.08 -0.04 1.64 1.59 1x8vA1 LEU 152 HG -0.34 -0.04 -0.01 -0.04 1.64 1.20 1x8vA1 LEU 152 HD13 -0.33 -0.07 0.04 -0.04 0.93 0.52 1x8vA1 LEU 152 HD23 -0.11 0.02 0.06 -0.04 0.89 0.82 1x8vA1 ILE 153 H -0.10 0.32 -0.17 -0.55 8.25 7.75 1x8vA1 ILE 153 HA -0.24 0.18 1.00 -0.75 4.18 4.37 1x8vA1 ILE 153 HB -0.20 0.16 0.21 -0.04 1.89 2.02 1x8vA1 ILE 153 HG12 -0.49 0.04 -0.06 -0.04 1.49 0.94 1x8vA1 ILE 153 HG13 -0.21 -0.00 -0.29 -0.04 1.21 0.67 1x8vA1 ILE 153 HG23 -1.17 -0.06 -0.08 -0.04 0.93 -0.41 1x8vA1 ILE 153 HD13 -0.45 -0.01 -0.03 -0.04 0.88 0.36 1x8vA1 GLY 154 H -0.03 0.70 0.23 -0.55 8.43 8.78 1x8vA1 GLY 154 HA2 0.00 0.14 0.41 -0.51 4.01 4.06 1x8vA1 GLY 154 HA3 -0.01 -0.09 0.60 -0.51 4.01 4.00 1x8vA1 LYS 155 H 0.02 0.22 0.22 -0.55 8.42 8.32 1x8vA1 LYS 155 HA -0.00 0.10 0.53 -0.75 4.32 4.20 1x8vA1 LYS 155 HB2 0.01 -0.02 0.13 -0.04 1.87 1.94 1x8vA1 LYS 155 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1x8vA1 LYS 155 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 1x8vA1 LYS 155 HG3 0.03 0.06 0.11 -0.04 1.46 1.63 1x8vA1 LYS 155 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1x8vA1 LYS 155 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1x8vA1 LYS 155 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1x8vA1 LYS 155 HE3 0.05 0.04 0.00 -0.04 2.99 3.03 1x8vA1 LYS 156 H 0.02 0.08 -0.04 -0.55 8.42 7.93 1x8vA1 LYS 156 HA -0.00 0.14 0.39 -0.75 4.32 4.09 1x8vA1 LYS 156 HB2 0.02 0.05 0.08 -0.04 1.87 1.99 1x8vA1 LYS 156 HB3 0.05 -0.11 0.05 -0.04 1.79 1.73 1x8vA1 LYS 156 HG2 0.04 0.03 -0.18 -0.04 1.46 1.31 1x8vA1 LYS 156 HG3 0.02 0.06 0.00 -0.04 1.46 1.50 1x8vA1 LYS 156 HD2 0.06 -0.13 -0.04 -0.04 1.69 1.54 1x8vA1 LYS 156 HD3 0.04 0.09 -0.03 -0.04 1.68 1.74 1x8vA1 LYS 156 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 1x8vA1 LYS 156 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 1x8vA1 PHE 157 H 0.13 0.01 -0.36 -0.55 8.34 7.57 1x8vA1 PHE 157 HA -0.04 0.09 0.34 -0.75 4.62 4.26 1x8vA1 PHE 157 HB2 -0.10 -0.12 -0.01 -0.04 3.15 2.88 1x8vA1 PHE 157 HB3 -0.17 0.15 -0.01 -0.04 3.06 3.00 1x8vA1 PHE 157 HD2 -0.14 0.02 -0.09 -0.04 7.28 7.02 1x8vA1 PHE 157 HE2 -0.08 0.01 -0.07 -0.04 7.38 7.20 1x8vA1 PHE 157 HZ 0.22 0.00 -0.07 -0.04 7.32 7.43 1x8vA1 ARG 158 H -0.00 0.50 -0.16 -0.55 8.46 8.24 1x8vA1 ARG 158 HA -0.32 -0.00 0.33 -0.75 4.34 3.59 1x8vA1 ARG 158 HB2 -0.05 -0.05 -0.06 -0.04 1.90 1.70 1x8vA1 ARG 158 HB3 -0.07 0.07 0.13 -0.04 1.80 1.90 1x8vA1 ARG 158 HG2 -0.06 -0.06 0.05 -0.04 1.67 1.55 1x8vA1 ARG 158 HG3 -0.01 0.12 0.09 -0.04 1.67 1.84 1x8vA1 ARG 158 HD2 -0.12 -0.01 -0.09 -0.04 3.22 2.96 1x8vA1 ARG 158 HD3 -0.19 0.09 -0.75 -0.04 3.22 2.33 1x8vA1 ASP 159 H -0.10 0.45 -0.34 -0.55 8.40 7.86 1x8vA1 ASP 159 HA -0.16 0.04 0.41 -0.75 4.63 4.17 1x8vA1 ASP 159 HB2 -0.06 0.12 0.11 -0.04 2.71 2.84 1x8vA1 ASP 159 HB3 -0.07 -0.05 0.09 -0.04 2.70 2.62 1x8vA1 GLN 160 H -0.22 0.42 -0.60 -0.55 8.47 7.52 1x8vA1 GLN 160 HA -0.09 0.12 0.76 -0.75 4.36 4.39 1x8vA1 GLN 160 HB2 -0.20 0.10 0.10 -0.04 2.15 2.10 1x8vA1 GLN 160 HB3 -0.07 -0.09 0.15 -0.04 2.02 1.96 1x8vA1 GLN 160 HG2 -0.03 -0.00 -0.05 -0.04 2.40 2.27 1x8vA1 GLN 160 HG3 -0.05 0.17 -0.06 -0.04 2.39 2.41 1x8vA1 GLN 160 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1x8vA1 GLN 160 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1x8vA1 LEU 161 H -0.24 0.57 -0.23 -0.55 8.37 7.92 1x8vA1 LEU 161 HA -0.12 0.05 0.86 -0.75 4.35 4.39 1x8vA1 LEU 161 HB2 -0.19 0.17 0.12 -0.04 1.64 1.70 1x8vA1 LEU 161 HB3 -0.18 -0.12 0.07 -0.04 1.64 1.37 1x8vA1 LEU 161 HG -0.85 0.20 -0.06 -0.04 1.64 0.89 1x8vA1 LEU 161 HD13 -0.88 -0.03 -0.07 -0.04 0.93 -0.09 1x8vA1 LEU 161 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.10 1x8vA1 ASP 162 H 0.09 0.03 0.19 -0.55 8.40 8.16 1x8vA1 ASP 162 HA 0.09 0.29 0.67 -0.75 4.63 4.91 1x8vA1 ASP 162 HB2 0.05 -0.15 0.21 -0.04 2.71 2.78 1x8vA1 ASP 162 HB3 0.01 0.23 -0.10 -0.04 2.70 2.80 1x8vA1 GLY 163 H 0.11 0.24 0.15 -0.55 8.43 8.38 1x8vA1 GLY 163 HA2 0.10 0.09 0.38 -0.51 4.01 4.07 1x8vA1 GLY 163 HA3 0.08 0.11 0.35 -0.51 4.01 4.04 1x8vA1 ARG 164 H 0.09 0.11 -0.28 -0.55 8.46 7.83 1x8vA1 ARG 164 HA 0.06 0.07 0.40 -0.75 4.34 4.12 1x8vA1 ARG 164 HB2 0.09 -0.01 0.05 -0.04 1.90 2.00 1x8vA1 ARG 164 HB3 0.06 0.06 -0.02 -0.04 1.80 1.86 1x8vA1 ARG 164 HG2 0.05 0.03 0.02 -0.04 1.67 1.72 1x8vA1 ARG 164 HG3 0.05 -0.06 0.03 -0.04 1.67 1.65 1x8vA1 ARG 164 HD2 0.05 0.03 -0.01 -0.04 3.22 3.25 1x8vA1 ARG 164 HD3 0.04 0.03 -0.00 -0.04 3.22 3.24 1x8vA1 PHE 165 H 0.23 0.20 -0.12 -0.55 8.34 8.10 1x8vA1 PHE 165 HA 0.07 0.07 0.40 -0.75 4.62 4.40 1x8vA1 PHE 165 HB2 0.02 -0.04 0.15 -0.04 3.15 3.24 1x8vA1 PHE 165 HB3 0.01 0.10 0.09 -0.04 3.06 3.22 1x8vA1 PHE 165 HD2 0.01 -0.00 -0.18 -0.04 7.28 7.06 1x8vA1 PHE 165 HE2 0.09 0.02 -0.05 -0.04 7.38 7.40 1x8vA1 PHE 165 HZ 0.29 0.04 -0.08 -0.04 7.32 7.53 1x8vA1 ALA 166 H 0.16 0.23 -0.23 -0.55 8.40 8.01 1x8vA1 ALA 166 HA 0.09 0.07 0.37 -0.75 4.34 4.11 1x8vA1 ALA 166 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1x8vA1 LYS 167 H 0.06 0.53 -0.07 -0.55 8.42 8.39 1x8vA1 LYS 167 HA 0.06 0.01 0.38 -0.75 4.32 4.02 1x8vA1 LYS 167 HB2 0.04 0.09 0.16 -0.04 1.87 2.13 1x8vA1 LYS 167 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 1x8vA1 LYS 167 HG2 0.04 0.21 0.07 -0.04 1.46 1.74 1x8vA1 LYS 167 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.39 1x8vA1 LYS 167 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1x8vA1 LYS 167 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1x8vA1 LYS 167 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1x8vA1 LYS 167 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1x8vA1 LEU 168 H 0.02 0.56 -0.14 -0.55 8.37 8.27 1x8vA1 LEU 168 HA 0.01 0.00 0.46 -0.75 4.35 4.07 1x8vA1 LEU 168 HB2 -0.12 0.09 0.13 -0.04 1.64 1.70 1x8vA1 LEU 168 HB3 -0.08 0.05 0.02 -0.04 1.64 1.58 1x8vA1 LEU 168 HG 0.00 0.03 0.05 -0.04 1.64 1.69 1x8vA1 LEU 168 HD13 -0.02 -0.04 -0.21 -0.04 0.93 0.62 1x8vA1 LEU 168 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 1x8vA1 TYR 169 H 0.05 0.61 -0.12 -0.55 8.29 8.28 1x8vA1 TYR 169 HA -0.08 0.03 0.40 -0.75 4.56 4.16 1x8vA1 TYR 169 HB2 -0.15 0.16 0.13 -0.04 3.06 3.16 1x8vA1 TYR 169 HB3 -0.10 0.04 0.04 -0.04 2.98 2.92 1x8vA1 TYR 169 HD2 -0.18 -0.01 -0.09 -0.04 7.15 6.83 1x8vA1 TYR 169 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 1x8vA1 HIS 170 H 0.21 0.50 -0.29 -0.55 8.41 8.29 1x8vA1 HIS 170 HA 0.12 0.03 0.43 -0.75 4.63 4.45 1x8vA1 HIS 170 HB2 0.09 0.05 0.08 -0.04 3.26 3.44 1x8vA1 HIS 170 HB3 0.05 0.16 0.12 -0.04 3.20 3.48 1x8vA1 HIS 170 HD2 0.03 0.00 -0.14 -0.04 6.97 6.82 1x8vA1 HIS 170 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 1x8vA1 GLU 171 H 0.08 0.42 -0.14 -0.55 8.60 8.41 1x8vA1 GLU 171 HA -0.05 0.00 0.41 -0.75 4.29 3.90 1x8vA1 GLU 171 HB2 0.00 0.14 0.12 -0.04 2.09 2.31 1x8vA1 GLU 171 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1x8vA1 GLU 171 HG2 0.08 0.23 0.09 -0.04 2.34 2.70 1x8vA1 GLU 171 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 1x8vA1 LEU 172 H -0.07 0.35 -0.44 -0.55 8.37 7.66 1x8vA1 LEU 172 HA -0.06 0.04 0.45 -0.75 4.35 4.02 1x8vA1 LEU 172 HB2 -0.17 0.04 0.09 -0.04 1.64 1.56 1x8vA1 LEU 172 HB3 -0.30 0.26 0.18 -0.04 1.64 1.74 1x8vA1 LEU 172 HG -0.06 -0.03 -0.11 -0.04 1.64 1.41 1x8vA1 LEU 172 HD13 -0.08 -0.00 0.05 -0.04 0.93 0.85 1x8vA1 LEU 172 HD23 -0.36 -0.00 -0.01 -0.04 0.89 0.47 1x8vA1 GLU 173 H -0.08 0.42 -0.15 -0.55 8.60 8.24 1x8vA1 GLU 173 HA 0.19 0.04 0.39 -0.75 4.29 4.15 1x8vA1 GLU 173 HB2 -0.11 0.12 0.11 -0.04 2.09 2.17 1x8vA1 GLU 173 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 1x8vA1 GLU 173 HG2 -0.37 -0.05 0.02 -0.04 2.34 1.89 1x8vA1 GLU 173 HG3 -0.09 0.26 0.10 -0.04 2.34 2.56 1x8vA1 ARG 174 H -0.13 0.34 -0.41 -0.55 8.46 7.71 1x8vA1 ARG 174 HA -0.09 0.05 0.48 -0.75 4.34 4.03 1x8vA1 ARG 174 HB2 -0.08 0.12 0.08 -0.04 1.90 1.98 1x8vA1 ARG 174 HB3 -0.06 -0.12 0.12 -0.04 1.80 1.70 1x8vA1 ARG 174 HG2 -0.30 -0.01 -0.04 -0.04 1.67 1.29 1x8vA1 ARG 174 HG3 -0.43 0.20 -0.04 -0.04 1.67 1.36 1x8vA1 ARG 174 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.09 1x8vA1 ARG 174 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1x8vA1 GLY 175 H -0.01 0.45 -0.69 -0.55 8.43 7.64 1x8vA1 GLY 175 HA2 0.14 0.01 0.58 -0.51 4.01 4.23 1x8vA1 GLY 175 HA3 0.05 0.06 0.39 -0.51 4.01 4.00 1x8vA1 THR 176 H 0.02 0.22 -0.69 -0.55 8.28 7.29 1x8vA1 THR 176 HA 0.07 0.29 0.97 -0.75 4.39 4.96 1x8vA1 THR 176 HB -0.41 -0.11 0.16 -0.04 4.32 3.92 1x8vA1 THR 176 HG23 0.08 0.05 -0.15 -0.04 1.22 1.16 1x8vA1 ASP 177 H 0.25 0.14 -0.18 -0.55 8.40 8.06 1x8vA1 ASP 177 HA 0.02 0.24 0.51 -0.75 4.63 4.65 1x8vA1 ASP 177 HB2 -0.06 0.06 0.12 -0.04 2.71 2.79 1x8vA1 ASP 177 HB3 -0.09 -0.07 0.04 -0.04 2.70 2.54 1x8vA1 PRO 178 HA 0.34 0.12 0.41 -0.51 4.44 4.80 1x8vA1 PRO 178 HB2 0.21 -0.02 -0.04 -0.04 2.28 2.39 1x8vA1 PRO 178 HB3 0.40 0.04 0.04 -0.04 2.02 2.46 1x8vA1 PRO 178 HG2 0.11 0.13 -0.08 -0.04 2.03 2.14 1x8vA1 PRO 178 HG3 0.16 0.07 -0.04 -0.04 2.03 2.18 1x8vA1 PRO 178 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1x8vA1 PRO 178 HD3 0.02 0.21 0.32 -0.04 3.65 4.16 1x8vA1 LEU 179 H 0.09 0.10 -0.58 -0.55 8.37 7.44 1x8vA1 LEU 179 HA 0.05 0.05 0.33 -0.75 4.35 4.03 1x8vA1 LEU 179 HB2 -0.09 0.01 -0.04 -0.04 1.64 1.48 1x8vA1 LEU 179 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 1x8vA1 LEU 179 HG -0.01 -0.01 -0.04 -0.04 1.64 1.55 1x8vA1 LEU 179 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.75 1x8vA1 LEU 179 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 1x8vA1 ALA 180 H 0.27 0.49 -0.64 -0.55 8.40 7.97 1x8vA1 ALA 180 HA 0.12 0.08 0.02 -0.75 4.34 3.82 1x8vA1 ALA 180 HB3 0.06 0.03 -0.09 -0.04 1.41 1.37 1x8vA1 TYR 181 H 0.28 0.57 -0.36 -0.55 8.29 8.22 1x8vA1 TYR 181 HA 0.05 0.12 0.43 -0.75 4.56 4.40 1x8vA1 TYR 181 HB2 0.05 0.07 0.03 -0.04 3.06 3.17 1x8vA1 TYR 181 HB3 0.01 0.02 0.05 -0.04 2.98 3.02 1x8vA1 TYR 181 HD2 0.08 0.05 0.04 -0.04 7.15 7.29 1x8vA1 TYR 181 HE2 0.17 0.05 0.00 -0.04 6.85 7.03 1x8vA1 VAL 182 H 0.08 0.38 -0.60 -0.55 8.24 7.55 1x8vA1 VAL 182 HA 0.02 0.05 0.71 -0.75 4.13 4.15 1x8vA1 VAL 182 HB -0.02 0.21 0.20 -0.04 2.12 2.47 1x8vA1 VAL 182 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1x8vA1 VAL 182 HG23 -0.33 -0.05 -0.02 -0.04 0.95 0.51 1x8vA1 ASP 183 H 0.08 0.41 0.03 -0.55 8.40 8.37 1x8vA1 ASP 183 HA 0.04 0.18 0.43 -0.75 4.63 4.53 1x8vA1 ASP 183 HB2 0.07 0.20 -0.21 -0.04 2.71 2.73 1x8vA1 ASP 183 HB3 0.11 -0.12 -0.05 -0.04 2.70 2.60 1x8vA1 PRO 184 HA -0.42 0.03 0.48 -0.51 4.44 4.02 1x8vA1 PRO 184 HB2 -0.77 -0.00 0.02 -0.04 2.28 1.49 1x8vA1 PRO 184 HB3 -0.52 0.09 0.12 -0.04 2.02 1.67 1x8vA1 PRO 184 HG2 -0.15 0.04 0.08 -0.04 2.03 1.95 1x8vA1 PRO 184 HG3 -0.20 0.05 -0.05 -0.04 2.03 1.79 1x8vA1 PRO 184 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 1x8vA1 PRO 184 HD3 -0.03 0.25 0.14 -0.04 3.65 3.97 1x8vA1 TYR 185 H 0.11 0.05 -0.46 -0.55 8.29 7.45 1x8vA1 TYR 185 HA -0.07 0.29 0.96 -0.75 4.56 4.99 1x8vA1 TYR 185 HB2 -0.01 -0.02 0.02 -0.04 3.06 3.01 1x8vA1 TYR 185 HB3 -0.01 0.00 0.13 -0.04 2.98 3.06 1x8vA1 TYR 185 HD2 -0.06 -0.01 -0.03 -0.04 7.15 7.01 1x8vA1 TYR 185 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.71 1x8vA1 LEU 186 H 0.29 0.28 -0.27 -0.55 8.37 8.13 1x8vA1 LEU 186 HA 0.14 0.10 0.41 -0.75 4.35 4.25 1x8vA1 LEU 186 HB2 0.22 -0.05 -0.02 -0.04 1.64 1.76 1x8vA1 LEU 186 HB3 0.08 -0.01 -0.04 -0.04 1.64 1.64 1x8vA1 LEU 186 HG 0.16 0.19 0.06 -0.04 1.64 2.01 1x8vA1 LEU 186 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 1x8vA1 LEU 186 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 1x8vA1 PRO 187 HA 0.09 0.15 0.58 -0.51 4.44 4.75 1x8vA1 PRO 187 HB2 0.04 -0.01 0.17 -0.04 2.28 2.43 1x8vA1 PRO 187 HB3 0.06 0.07 0.09 -0.04 2.02 2.19 1x8vA1 PRO 187 HG2 0.04 -0.01 0.13 -0.04 2.03 2.14 1x8vA1 PRO 187 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 1x8vA1 PRO 187 HD2 0.07 0.05 0.16 -0.04 3.68 3.92 1x8vA1 PRO 187 HD3 0.08 0.20 0.17 -0.04 3.65 4.06 1x8vA1 ILE 188 H 0.05 0.43 0.07 -0.55 8.25 8.25 1x8vA1 ILE 188 HA -0.05 0.25 0.93 -0.75 4.18 4.57 1x8vA1 ILE 188 HB -0.20 -0.08 0.09 -0.04 1.89 1.66 1x8vA1 ILE 188 HG12 -0.49 0.21 -0.07 -0.04 1.49 1.10 1x8vA1 ILE 188 HG13 -0.48 -0.41 -0.12 -0.04 1.21 0.15 1x8vA1 ILE 188 HG23 -0.12 0.02 -0.23 -0.04 0.93 0.56 1x8vA1 ILE 188 HD13 -1.24 0.03 -0.06 -0.04 0.88 -0.43 1x8vA1 GLU 189 H -0.05 0.21 0.15 -0.55 8.60 8.36 1x8vA1 GLU 189 HA 0.00 0.10 0.39 -0.75 4.29 4.03 1x8vA1 GLU 189 HB2 -0.02 0.05 0.14 -0.04 2.09 2.23 1x8vA1 GLU 189 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.04 1x8vA1 GLU 189 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 1x8vA1 GLU 189 HG3 -0.00 0.01 -0.23 -0.04 2.34 2.08 1x8vA1 SER 190 H -0.10 0.10 -0.08 -0.55 8.46 7.82 1x8vA1 SER 190 HA 0.01 0.12 0.45 -0.75 4.49 4.31 1x8vA1 SER 190 HB2 0.01 0.23 0.09 -0.04 3.95 4.25 1x8vA1 SER 190 HB3 -0.06 0.00 0.11 -0.04 3.93 3.94 1x8vA1 PHE 191 H 0.01 0.09 -0.27 -0.55 8.34 7.60 1x8vA1 PHE 191 HA -0.05 0.18 0.61 -0.75 4.62 4.61 1x8vA1 PHE 191 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.22 1x8vA1 PHE 191 HB3 -0.04 0.10 0.07 -0.04 3.06 3.14 1x8vA1 PHE 191 HD2 -0.04 0.08 -0.13 -0.04 7.28 7.14 1x8vA1 PHE 191 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1x8vA1 PHE 191 HZ -0.03 -0.07 -0.17 -0.04 7.32 7.02 1x8vA1 ARG 192 H 0.10 0.37 -0.09 -0.55 8.46 8.29 1x8vA1 ARG 192 HA 0.07 0.08 0.47 -0.75 4.34 4.20 1x8vA1 ARG 192 HB2 0.05 0.03 0.04 -0.04 1.90 1.99 1x8vA1 ARG 192 HB3 0.04 0.08 0.15 -0.04 1.80 2.02 1x8vA1 ARG 192 HG2 0.03 -0.03 -0.18 -0.04 1.67 1.45 1x8vA1 ARG 192 HG3 0.04 0.00 0.01 -0.04 1.67 1.68 1x8vA1 ARG 192 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 1x8vA1 ARG 192 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.14 1x8vA1 ARG 193 H 0.05 0.54 -0.07 -0.55 8.46 8.42 1x8vA1 ARG 193 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 1x8vA1 ARG 193 HB2 0.03 0.13 0.08 -0.04 1.90 2.10 1x8vA1 ARG 193 HB3 0.02 -0.03 0.03 -0.04 1.80 1.77 1x8vA1 ARG 193 HG2 0.02 -0.06 0.03 -0.04 1.67 1.61 1x8vA1 ARG 193 HG3 0.02 0.29 0.12 -0.04 1.67 2.06 1x8vA1 ARG 193 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 1x8vA1 ARG 193 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 1x8vA1 ARG 194 H 0.06 0.27 -0.48 -0.55 8.46 7.76 1x8vA1 ARG 194 HA -0.01 0.08 0.38 -0.75 4.34 4.03 1x8vA1 ARG 194 HB2 0.05 0.06 0.27 -0.04 1.90 2.23 1x8vA1 ARG 194 HB3 0.02 0.15 0.27 -0.04 1.80 2.19 1x8vA1 ARG 194 HG2 -0.08 -0.07 -0.22 -0.04 1.67 1.26 1x8vA1 ARG 194 HG3 -0.06 0.08 0.13 -0.04 1.67 1.78 1x8vA1 ARG 194 HD2 -0.22 -0.03 -0.01 -0.04 3.22 2.92 1x8vA1 ARG 194 HD3 -0.18 0.19 0.19 -0.04 3.22 3.38 1x8vA1 ASP 195 H 0.02 0.48 -0.13 -0.55 8.40 8.22 1x8vA1 ASP 195 HA -0.01 0.09 0.47 -0.75 4.63 4.42 1x8vA1 ASP 195 HB2 0.03 0.07 0.16 -0.04 2.71 2.92 1x8vA1 ASP 195 HB3 0.02 -0.07 0.05 -0.04 2.70 2.66 1x8vA1 GLU 196 H 0.01 0.52 -0.15 -0.55 8.60 8.43 1x8vA1 GLU 196 HA 0.01 0.01 0.45 -0.75 4.29 4.01 1x8vA1 GLU 196 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 1x8vA1 GLU 196 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1x8vA1 GLU 196 HG2 0.02 0.22 0.05 -0.04 2.34 2.59 1x8vA1 GLU 196 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.24 1x8vA1 ALA 197 H -0.00 0.61 -0.26 -0.55 8.40 8.20 1x8vA1 ALA 197 HA -0.01 -0.05 0.46 -0.75 4.34 3.98 1x8vA1 ALA 197 HB3 -0.03 0.09 0.08 -0.04 1.41 1.51 1x8vA1 ARG 198 H -0.03 0.60 -0.10 -0.55 8.46 8.38 1x8vA1 ARG 198 HA -0.04 0.01 0.43 -0.75 4.34 3.99 1x8vA1 ARG 198 HB2 -0.04 0.13 0.17 -0.04 1.90 2.12 1x8vA1 ARG 198 HB3 -0.01 0.05 0.12 -0.04 1.80 1.91 1x8vA1 ARG 198 HG2 0.00 -0.15 -0.05 -0.04 1.67 1.43 1x8vA1 ARG 198 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1x8vA1 ARG 198 HD2 -0.03 0.14 0.10 -0.04 3.22 3.39 1x8vA1 ARG 198 HD3 -0.00 -0.09 -0.01 -0.04 3.22 3.08 1x8vA1 ASN 199 H -0.00 0.56 -0.26 -0.55 8.53 8.28 1x8vA1 ASN 199 HA 0.01 -0.02 0.44 -0.75 4.76 4.44 1x8vA1 ASN 199 HB2 0.01 0.14 0.17 -0.04 2.88 3.16 1x8vA1 ASN 199 HB3 0.01 -0.09 0.03 -0.04 2.79 2.70 1x8vA1 ASN 199 HD21 0.01 -0.01 0.00 -0.04 7.03 7.00 1x8vA1 ASN 199 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 1x8vA1 GLY 200 H -0.00 0.51 -0.25 -0.55 8.43 8.13 1x8vA1 GLY 200 HA2 0.01 -0.01 0.47 -0.51 4.01 3.97 1x8vA1 GLY 200 HA3 -0.00 0.07 0.32 -0.51 4.01 3.89 1x8vA1 LEU 201 H -0.03 0.52 -0.21 -0.55 8.37 8.10 1x8vA1 LEU 201 HA -0.06 -0.02 0.48 -0.75 4.35 4.00 1x8vA1 LEU 201 HB2 -0.04 0.21 0.17 -0.04 1.64 1.95 1x8vA1 LEU 201 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.51 1x8vA1 LEU 201 HG -0.15 0.13 -0.01 -0.04 1.64 1.57 1x8vA1 LEU 201 HD13 -0.14 -0.00 -0.09 -0.04 0.93 0.66 1x8vA1 LEU 201 HD23 -0.72 -0.02 0.01 -0.04 0.89 0.13 1x8vA1 VAL 202 H 0.02 0.56 -0.14 -0.55 8.24 8.13 1x8vA1 VAL 202 HA 0.06 0.03 0.37 -0.75 4.13 3.84 1x8vA1 VAL 202 HB 0.03 0.18 0.14 -0.04 2.12 2.43 1x8vA1 VAL 202 HG13 0.03 -0.04 -0.22 -0.04 0.97 0.70 1x8vA1 VAL 202 HG23 0.02 0.11 0.05 -0.04 0.95 1.09 1x8vA1 ALA 203 H 0.04 0.49 -0.29 -0.55 8.40 8.09 1x8vA1 ALA 203 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 1x8vA1 ALA 203 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 1x8vA1 LEU 204 H 0.07 0.47 -0.20 -0.55 8.37 8.16 1x8vA1 LEU 204 HA 0.09 0.01 0.43 -0.75 4.35 4.13 1x8vA1 LEU 204 HB2 0.17 0.16 0.20 -0.04 1.64 2.13 1x8vA1 LEU 204 HB3 0.21 -0.04 0.02 -0.04 1.64 1.79 1x8vA1 LEU 204 HG 0.06 0.27 0.07 -0.04 1.64 2.00 1x8vA1 LEU 204 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 1x8vA1 LEU 204 HD23 0.08 -0.02 0.00 -0.04 0.89 0.91 1x8vA1 VAL 205 H 0.17 0.59 -0.12 -0.55 8.24 8.33 1x8vA1 VAL 205 HA 0.29 0.03 0.45 -0.75 4.13 4.14 1x8vA1 VAL 205 HB 0.13 0.11 0.17 -0.04 2.12 2.49 1x8vA1 VAL 205 HG13 0.11 -0.03 -0.11 -0.04 0.97 0.90 1x8vA1 VAL 205 HG23 0.42 0.03 0.02 -0.04 0.95 1.37 1x8vA1 ALA 206 H 0.09 0.66 -0.11 -0.55 8.40 8.49 1x8vA1 ALA 206 HA 0.06 -0.03 0.43 -0.75 4.34 4.05 1x8vA1 ALA 206 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1x8vA1 ASP 207 H 0.08 0.53 -0.24 -0.55 8.40 8.22 1x8vA1 ASP 207 HA 0.05 -0.00 0.44 -0.75 4.63 4.36 1x8vA1 ASP 207 HB2 0.07 0.18 0.19 -0.04 2.71 3.10 1x8vA1 ASP 207 HB3 0.05 -0.04 0.02 -0.04 2.70 2.68 1x8vA1 ILE 208 H 0.11 0.48 -0.11 -0.55 8.25 8.18 1x8vA1 ILE 208 HA 0.07 0.03 0.44 -0.75 4.18 3.97 1x8vA1 ILE 208 HB 0.22 0.09 0.20 -0.04 1.89 2.36 1x8vA1 ILE 208 HG12 0.03 0.00 0.07 -0.04 1.49 1.55 1x8vA1 ILE 208 HG13 0.09 0.15 0.12 -0.04 1.21 1.54 1x8vA1 ILE 208 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.97 1x8vA1 ILE 208 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 1x8vA1 MET 209 H 0.11 0.63 -0.12 -0.55 8.47 8.54 1x8vA1 MET 209 HA 0.09 -0.02 0.38 -0.75 4.52 4.22 1x8vA1 MET 209 HB2 0.07 0.12 0.19 -0.04 2.15 2.49 1x8vA1 MET 209 HB3 0.06 -0.02 -0.00 -0.04 2.03 2.03 1x8vA1 MET 209 HG2 0.07 -0.03 -0.01 -0.04 2.63 2.62 1x8vA1 MET 209 HG3 0.11 0.14 0.04 -0.04 2.56 2.80 1x8vA1 MET 209 HE3 0.04 0.01 -0.08 -0.04 2.10 2.03 1x8vA1 ASN 210 H 0.06 0.59 -0.10 -0.55 8.53 8.54 1x8vA1 ASN 210 HA 0.04 0.00 0.41 -0.75 4.76 4.45 1x8vA1 ASN 210 HB2 0.04 0.11 0.14 -0.04 2.88 3.13 1x8vA1 ASN 210 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 1x8vA1 ASN 210 HD21 0.03 -0.11 -0.06 -0.04 7.03 6.86 1x8vA1 ASN 210 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 1x8vA1 GLY 211 H 0.05 0.47 -0.30 -0.55 8.43 8.11 1x8vA1 GLY 211 HA2 0.03 -0.01 0.44 -0.51 4.01 3.96 1x8vA1 GLY 211 HA3 0.04 0.05 0.31 -0.51 4.01 3.90 1x8vA1 ARG 212 H 0.06 0.48 -0.12 -0.55 8.46 8.33 1x8vA1 ARG 212 HA 0.04 0.04 0.35 -0.75 4.34 4.02 1x8vA1 ARG 212 HB2 0.06 0.11 0.16 -0.04 1.90 2.19 1x8vA1 ARG 212 HB3 0.05 -0.06 -0.05 -0.04 1.80 1.70 1x8vA1 ARG 212 HG2 0.08 0.32 0.05 -0.04 1.67 2.08 1x8vA1 ARG 212 HG3 0.09 -0.12 -0.07 -0.04 1.67 1.53 1x8vA1 ARG 212 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.18 1x8vA1 ARG 212 HD3 0.05 0.05 -0.03 -0.04 3.22 3.25 1x8vA1 ILE 213 H 0.04 0.62 -0.03 -0.55 8.25 8.33 1x8vA1 ILE 213 HA 0.03 -0.00 0.29 -0.75 4.18 3.74 1x8vA1 ILE 213 HB 0.03 0.03 0.08 -0.04 1.89 1.98 1x8vA1 ILE 213 HG12 0.03 -0.03 -0.00 -0.04 1.49 1.45 1x8vA1 ILE 213 HG13 0.04 0.15 0.08 -0.04 1.21 1.45 1x8vA1 ILE 213 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1x8vA1 ILE 213 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 1x8vA1 ALA 214 H 0.03 0.48 -0.40 -0.55 8.40 7.96 1x8vA1 ALA 214 HA 0.02 -0.07 0.38 -0.75 4.34 3.92 1x8vA1 ALA 214 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 1x8vA1 ASN 215 H 0.02 0.46 -0.25 -0.55 8.53 8.22 1x8vA1 ASN 215 HA 0.01 0.15 0.80 -0.75 4.76 4.97 1x8vA1 ASN 215 HB2 0.01 -0.08 0.05 -0.04 2.88 2.82 1x8vA1 ASN 215 HB3 0.01 -0.00 -0.09 -0.04 2.79 2.66 1x8vA1 ASN 215 HD21 0.01 -0.04 0.04 -0.04 7.03 7.01 1x8vA1 ASN 215 HD22 0.01 -0.05 0.04 -0.04 7.74 7.70 1x8vA1 PRO 216 HA 0.02 0.12 0.22 -0.51 4.44 4.29 1x8vA1 PRO 216 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 1x8vA1 PRO 216 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1x8vA1 PRO 216 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 1x8vA1 PRO 216 HG3 0.02 0.09 0.01 -0.04 2.03 2.11 1x8vA1 PRO 216 HD2 0.01 0.01 0.11 -0.04 3.68 3.77 1x8vA1 PRO 216 HD3 0.02 0.35 -0.14 -0.04 3.65 3.83 1x8vA1 ARG 223 HA 0.03 -0.12 0.30 -0.75 4.34 3.79 1x8vA1 ARG 223 HB2 0.02 -0.01 0.08 -0.04 1.90 1.94 1x8vA1 ARG 223 HB3 0.02 0.00 -0.08 -0.04 1.80 1.70 1x8vA1 ARG 223 HG2 0.02 0.01 -0.15 -0.04 1.67 1.50 1x8vA1 ARG 223 HG3 0.02 0.00 0.01 -0.04 1.67 1.65 1x8vA1 ARG 223 HD2 0.01 0.02 -0.07 -0.04 3.22 3.15 1x8vA1 ARG 223 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1x8vA1 ASP 224 H 0.03 -0.01 0.11 -0.55 8.40 7.98 1x8vA1 ASP 224 HA 0.01 0.34 0.92 -0.75 4.63 5.14 1x8vA1 ASP 224 HB2 0.00 -0.00 0.29 -0.04 2.71 2.95 1x8vA1 ASP 224 HB3 0.02 0.04 0.09 -0.04 2.70 2.81 1x8vA1 MET 225 H -0.02 0.30 0.22 -0.55 8.47 8.42 1x8vA1 MET 225 HA 0.01 0.12 0.44 -0.75 4.52 4.34 1x8vA1 MET 225 HB2 -0.04 0.16 0.22 -0.04 2.15 2.45 1x8vA1 MET 225 HB3 -0.10 -0.04 0.18 -0.04 2.03 2.02 1x8vA1 MET 225 HG2 0.13 -0.08 -0.16 -0.04 2.63 2.49 1x8vA1 MET 225 HG3 0.02 0.01 0.08 -0.04 2.56 2.63 1x8vA1 MET 225 HE3 -0.07 0.06 0.14 -0.04 2.10 2.19 1x8vA1 LEU 226 H 0.02 0.07 -0.12 -0.55 8.37 7.79 1x8vA1 LEU 226 HA 0.14 0.11 0.42 -0.75 4.35 4.28 1x8vA1 LEU 226 HB2 0.11 0.03 0.04 -0.04 1.64 1.78 1x8vA1 LEU 226 HB3 0.11 -0.05 0.01 -0.04 1.64 1.67 1x8vA1 LEU 226 HG 0.11 0.04 -0.23 -0.04 1.64 1.52 1x8vA1 LEU 226 HD13 0.08 -0.00 0.00 -0.04 0.93 0.97 1x8vA1 LEU 226 HD23 0.27 0.01 -0.10 -0.04 0.89 1.03 1x8vA1 ASP 227 H 0.05 0.01 -0.30 -0.55 8.40 7.62 1x8vA1 ASP 227 HA 0.05 0.09 0.35 -0.75 4.63 4.36 1x8vA1 ASP 227 HB2 0.03 0.13 0.05 -0.04 2.71 2.88 1x8vA1 ASP 227 HB3 0.03 0.09 -0.03 -0.04 2.70 2.75 1x8vA1 VAL 228 H 0.04 0.34 -0.33 -0.55 8.24 7.74 1x8vA1 VAL 228 HA 0.04 0.07 0.41 -0.75 4.13 3.89 1x8vA1 VAL 228 HB 0.03 0.11 0.15 -0.04 2.12 2.37 1x8vA1 VAL 228 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1x8vA1 VAL 228 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 1x8vA1 LEU 229 H 0.04 0.48 -0.02 -0.55 8.37 8.32 1x8vA1 LEU 229 HA 0.13 0.02 0.42 -0.75 4.35 4.17 1x8vA1 LEU 229 HB2 -0.02 0.03 0.15 -0.04 1.64 1.77 1x8vA1 LEU 229 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.48 1x8vA1 LEU 229 HG -0.01 0.11 0.08 -0.04 1.64 1.78 1x8vA1 LEU 229 HD13 -0.15 -0.03 -0.04 -0.04 0.93 0.66 1x8vA1 LEU 229 HD23 -0.23 -0.01 0.01 -0.04 0.89 0.62 1x8vA1 ILE 230 H 0.06 0.51 -0.23 -0.55 8.25 8.04 1x8vA1 ILE 230 HA 0.07 0.01 0.40 -0.75 4.18 3.91 1x8vA1 ILE 230 HB 0.05 0.10 0.08 -0.04 1.89 2.08 1x8vA1 ILE 230 HG12 0.05 -0.06 0.01 -0.04 1.49 1.44 1x8vA1 ILE 230 HG13 0.05 0.15 0.06 -0.04 1.21 1.43 1x8vA1 ILE 230 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1x8vA1 ILE 230 HD13 0.07 -0.04 -0.07 -0.04 0.88 0.80 1x8vA1 ALA 231 H 0.05 0.29 -0.38 -0.55 8.40 7.81 1x8vA1 ALA 231 HA 0.02 0.07 0.51 -0.75 4.34 4.18 1x8vA1 ALA 231 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 1x8vA1 VAL 232 H 0.07 0.28 -0.30 -0.55 8.24 7.74 1x8vA1 VAL 232 HA -0.00 -0.02 0.50 -0.75 4.13 3.85 1x8vA1 VAL 232 HB 0.06 0.02 0.14 -0.04 2.12 2.30 1x8vA1 VAL 232 HG13 -0.08 -0.00 -0.02 -0.04 0.97 0.82 1x8vA1 VAL 232 HG23 0.15 0.05 0.08 -0.04 0.95 1.18 1x8vA1 LYS 233 H -0.05 0.10 0.25 -0.55 8.42 8.16 1x8vA1 LYS 233 HA -0.09 0.13 0.97 -0.75 4.32 4.57 1x8vA1 LYS 233 HB2 -0.04 -0.08 0.03 -0.04 1.87 1.74 1x8vA1 LYS 233 HB3 -0.04 0.06 0.11 -0.04 1.79 1.87 1x8vA1 LYS 233 HG2 -0.03 0.05 -0.24 -0.04 1.46 1.21 1x8vA1 LYS 233 HG3 -0.02 0.17 -0.06 -0.04 1.46 1.51 1x8vA1 LYS 233 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.53 1x8vA1 LYS 233 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.61 1x8vA1 LYS 233 HE2 -0.01 0.04 0.01 -0.04 2.99 3.00 1x8vA1 LYS 233 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1x8vA1 ALA 234 H -0.08 0.62 0.37 -0.55 8.40 8.77 1x8vA1 ALA 234 HA -0.10 0.18 0.81 -0.75 4.34 4.48 1x8vA1 ALA 234 HB3 -0.10 0.02 -0.06 -0.04 1.41 1.22 1x8vA1 THR 238 HA -0.02 0.01 0.24 -0.75 4.39 3.86 1x8vA1 THR 238 HB -0.04 -0.13 -0.19 -0.04 4.32 3.92 1x8vA1 THR 238 HG23 -0.03 0.04 -0.21 -0.04 1.22 0.98 1x8vA1 PRO 239 HA -0.04 0.20 0.50 -0.51 4.44 4.58 1x8vA1 PRO 239 HB2 -0.01 -0.08 0.05 -0.04 2.28 2.20 1x8vA1 PRO 239 HB3 0.00 0.14 0.11 -0.04 2.02 2.24 1x8vA1 PRO 239 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 1x8vA1 PRO 239 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1x8vA1 PRO 239 HD2 -0.01 0.02 0.14 -0.04 3.68 3.79 1x8vA1 PRO 239 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 1x8vA1 ARG 240 H -0.15 0.69 0.32 -0.55 8.46 8.76 1x8vA1 ARG 240 HA -0.22 0.04 0.37 -0.75 4.34 3.78 1x8vA1 ARG 240 HB2 -0.30 -0.05 -0.57 -0.04 1.90 0.95 1x8vA1 ARG 240 HB3 -0.71 0.03 -0.14 -0.04 1.80 0.94 1x8vA1 ARG 240 HG2 -1.05 -0.07 -0.20 -0.04 1.67 0.32 1x8vA1 ARG 240 HG3 -0.35 -0.04 -0.07 -0.04 1.67 1.17 1x8vA1 ARG 240 HD2 -0.24 0.32 -0.07 -0.04 3.22 3.19 1x8vA1 ARG 240 HD3 -0.48 -0.05 -0.09 -0.04 3.22 2.57 1x8vA1 PHE 241 H -0.09 0.25 -0.04 -0.55 8.34 7.91 1x8vA1 PHE 241 HA -0.03 0.14 1.03 -0.75 4.62 5.00 1x8vA1 PHE 241 HB2 -0.05 0.10 0.03 -0.04 3.15 3.18 1x8vA1 PHE 241 HB3 -0.07 -0.07 -0.03 -0.04 3.06 2.85 1x8vA1 PHE 241 HD2 -0.04 0.10 0.01 -0.04 7.28 7.30 1x8vA1 PHE 241 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.27 1x8vA1 PHE 241 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 1x8vA1 SER 242 H 0.13 0.06 0.16 -0.55 8.46 8.27 1x8vA1 SER 242 HA 0.04 0.25 0.61 -0.75 4.49 4.63 1x8vA1 SER 242 HB2 0.03 -0.06 0.17 -0.04 3.95 4.05 1x8vA1 SER 242 HB3 0.03 0.18 0.08 -0.04 3.93 4.18 1x8vA1 ALA 243 H 0.02 0.22 0.16 -0.55 8.40 8.25 1x8vA1 ALA 243 HA -0.01 0.13 0.39 -0.75 4.34 4.10 1x8vA1 ALA 243 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1x8vA1 ASP 244 H 0.01 0.06 -0.15 -0.55 8.40 7.78 1x8vA1 ASP 244 HA 0.01 0.11 0.40 -0.75 4.63 4.40 1x8vA1 ASP 244 HB2 0.01 0.00 0.09 -0.04 2.71 2.78 1x8vA1 ASP 244 HB3 0.01 -0.04 0.05 -0.04 2.70 2.69 1x8vA1 GLU 245 H 0.01 0.02 -0.23 -0.55 8.60 7.85 1x8vA1 GLU 245 HA -0.04 0.12 0.44 -0.75 4.29 4.07 1x8vA1 GLU 245 HB2 0.09 -0.02 0.16 -0.04 2.09 2.29 1x8vA1 GLU 245 HB3 0.01 0.08 0.00 -0.04 1.99 2.05 1x8vA1 GLU 245 HG2 0.06 0.07 0.05 -0.04 2.34 2.48 1x8vA1 GLU 245 HG3 0.05 -0.10 0.06 -0.04 2.34 2.31 1x8vA1 ILE 246 H -0.12 0.49 -0.16 -0.55 8.25 7.91 1x8vA1 ILE 246 HA -0.50 0.05 0.40 -0.75 4.18 3.38 1x8vA1 ILE 246 HB -0.22 0.04 0.07 -0.04 1.89 1.74 1x8vA1 ILE 246 HG12 -0.33 -0.02 -0.05 -0.04 1.49 1.05 1x8vA1 ILE 246 HG13 -0.10 0.05 -0.08 -0.04 1.21 1.04 1x8vA1 ILE 246 HG23 -0.82 -0.01 -0.13 -0.04 0.93 -0.07 1x8vA1 ILE 246 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.63 1x8vA1 THR 247 H -0.13 0.56 -0.23 -0.55 8.28 7.94 1x8vA1 THR 247 HA -0.02 -0.03 0.40 -0.75 4.39 3.98 1x8vA1 THR 247 HB 0.01 0.13 0.15 -0.04 4.32 4.57 1x8vA1 THR 247 HG23 0.10 -0.02 -0.15 -0.04 1.22 1.11 1x8vA1 GLY 248 H -0.07 0.44 -0.20 -0.55 8.43 8.06 1x8vA1 GLY 248 HA2 0.05 0.08 0.51 -0.51 4.01 4.14 1x8vA1 GLY 248 HA3 -0.02 0.16 0.42 -0.51 4.01 4.06 1x8vA1 MET 249 H -0.19 0.44 -0.14 -0.55 8.47 8.03 1x8vA1 MET 249 HA -0.16 0.01 0.45 -0.75 4.52 4.07 1x8vA1 MET 249 HB2 -0.37 0.12 0.19 -0.04 2.15 2.05 1x8vA1 MET 249 HB3 -0.16 -0.02 0.01 -0.04 2.03 1.82 1x8vA1 MET 249 HG2 -0.21 -0.04 0.03 -0.04 2.63 2.37 1x8vA1 MET 249 HG3 -0.27 0.14 0.08 -0.04 2.56 2.47 1x8vA1 MET 249 HE3 -0.94 0.03 -0.21 -0.04 2.10 0.94 1x8vA1 PHE 250 H -0.09 0.53 -0.10 -0.55 8.34 8.13 1x8vA1 PHE 250 HA -0.06 0.04 0.43 -0.75 4.62 4.27 1x8vA1 PHE 250 HB2 0.07 0.09 0.14 -0.04 3.15 3.41 1x8vA1 PHE 250 HB3 0.08 -0.06 -0.02 -0.04 3.06 3.01 1x8vA1 PHE 250 HD2 -0.16 -0.01 -0.09 -0.04 7.28 6.98 1x8vA1 PHE 250 HE2 -0.40 -0.01 -0.06 -0.04 7.38 6.86 1x8vA1 PHE 250 HZ -0.31 -0.12 -0.09 -0.04 7.32 6.75 1x8vA1 ILE 251 H 0.22 0.68 -0.13 -0.55 8.25 8.46 1x8vA1 ILE 251 HA 0.53 -0.04 0.40 -0.75 4.18 4.31 1x8vA1 ILE 251 HB 0.22 0.20 0.21 -0.04 1.89 2.48 1x8vA1 ILE 251 HG12 0.26 -0.13 0.03 -0.04 1.49 1.61 1x8vA1 ILE 251 HG13 0.24 0.20 0.11 -0.04 1.21 1.72 1x8vA1 ILE 251 HG23 0.35 -0.01 -0.17 -0.04 0.93 1.06 1x8vA1 ILE 251 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 1x8vA1 SER 252 H -0.02 0.61 -0.14 -0.55 8.46 8.36 1x8vA1 SER 252 HA -0.10 -0.05 0.41 -0.75 4.49 3.99 1x8vA1 SER 252 HB2 -0.80 -0.12 0.05 -0.04 3.95 3.05 1x8vA1 SER 252 HB3 -1.14 0.05 0.13 -0.04 3.93 2.92 1x8vA1 MET 253 H 0.04 0.43 -0.27 -0.55 8.47 8.12 1x8vA1 MET 253 HA -0.07 0.03 0.45 -0.75 4.52 4.18 1x8vA1 MET 253 HB2 0.02 0.05 0.12 -0.04 2.15 2.29 1x8vA1 MET 253 HB3 -0.05 0.00 0.08 -0.04 2.03 2.02 1x8vA1 MET 253 HG2 -0.18 0.10 0.17 -0.04 2.63 2.68 1x8vA1 MET 253 HG3 -0.06 0.25 0.13 -0.04 2.56 2.84 1x8vA1 MET 253 HE3 -0.09 0.14 0.17 -0.04 2.10 2.28 1x8vA1 MET 254 H 0.23 0.38 -0.36 -0.55 8.47 8.17 1x8vA1 MET 254 HA 0.09 0.18 0.89 -0.75 4.52 4.92 1x8vA1 MET 254 HB2 0.15 0.11 0.04 -0.04 2.15 2.41 1x8vA1 MET 254 HB3 -0.06 -0.11 0.00 -0.04 2.03 1.82 1x8vA1 MET 254 HG2 -0.03 -0.02 -0.28 -0.04 2.63 2.26 1x8vA1 MET 254 HG3 0.05 0.13 -0.14 -0.04 2.56 2.56 1x8vA1 MET 254 HE3 0.39 0.06 -0.16 -0.04 2.10 2.35 1x8vA1 PHE 255 H 0.51 0.48 0.02 -0.55 8.34 8.79 1x8vA1 PHE 255 HA 0.48 -0.00 0.36 -0.75 4.62 4.70 1x8vA1 PHE 255 HB2 0.49 0.26 0.12 -0.04 3.15 3.97 1x8vA1 PHE 255 HB3 0.44 -0.04 0.10 -0.04 3.06 3.52 1x8vA1 PHE 255 HD2 0.21 0.02 -0.18 -0.04 7.28 7.29 1x8vA1 PHE 255 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 1x8vA1 PHE 255 HZ -0.03 0.04 -0.04 -0.04 7.32 7.25 1x8vA1 ALA 256 H 0.41 0.26 -0.06 -0.55 8.40 8.47 1x8vA1 ALA 256 HA 0.31 0.06 0.35 -0.75 4.34 4.31 1x8vA1 ALA 256 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1x8vA1 GLY 257 H 0.11 0.22 -0.55 -0.55 8.43 7.67 1x8vA1 GLY 257 HA2 0.00 0.09 0.65 -0.51 4.01 4.23 1x8vA1 GLY 257 HA3 0.03 0.06 0.23 -0.51 4.01 3.82 1x8vA1 HIS 258 H 0.10 0.46 -0.07 -0.55 8.41 8.36 1x8vA1 HIS 258 HA -0.04 0.12 0.64 -0.75 4.63 4.60 1x8vA1 HIS 258 HB2 -0.11 0.12 0.05 -0.04 3.26 3.29 1x8vA1 HIS 258 HB3 -0.03 0.01 0.17 -0.04 3.20 3.31 1x8vA1 HIS 258 HD2 -0.11 0.04 -0.42 -0.04 6.97 6.43 1x8vA1 HIS 258 HE1 0.13 -0.04 -0.09 -0.04 7.75 7.71 1x8vA1 HIS 259 H 0.05 0.32 0.09 -0.55 8.41 8.32 1x8vA1 HIS 259 HA -0.21 0.02 0.42 -0.75 4.63 4.10 1x8vA1 HIS 259 HB2 -0.02 0.14 0.07 -0.04 3.26 3.42 1x8vA1 HIS 259 HB3 -0.05 -0.00 0.09 -0.04 3.20 3.19 1x8vA1 HIS 259 HD2 -0.23 0.11 0.05 -0.04 6.97 6.86 1x8vA1 HIS 259 HE1 0.07 0.03 -0.07 -0.04 7.75 7.74 1x8vA1 THR 260 H -0.59 0.15 -0.43 -0.55 8.28 6.86 1x8vA1 THR 260 HA -0.15 0.10 0.42 -0.75 4.39 4.01 1x8vA1 THR 260 HB -0.09 -0.01 -0.02 -0.04 4.32 4.16 1x8vA1 THR 260 HG23 -0.39 -0.01 0.01 -0.04 1.22 0.79 1x8vA1 SER 261 H -0.11 0.36 -0.24 -0.55 8.46 7.92 1x8vA1 SER 261 HA -0.02 0.02 0.41 -0.75 4.49 4.15 1x8vA1 SER 261 HB2 -0.03 0.18 0.21 -0.04 3.95 4.28 1x8vA1 SER 261 HB3 0.00 -0.09 0.03 -0.04 3.93 3.84 1x8vA1 SER 262 H -0.19 0.68 -0.15 -0.55 8.46 8.26 1x8vA1 SER 262 HA -0.07 0.02 0.34 -0.75 4.49 4.02 1x8vA1 SER 262 HB2 -0.36 0.07 0.02 -0.04 3.95 3.64 1x8vA1 SER 262 HB3 -0.20 0.05 0.12 -0.04 3.93 3.86 1x8vA1 GLY 263 H -0.03 0.61 -0.15 -0.55 8.43 8.31 1x8vA1 GLY 263 HA2 0.04 -0.08 0.39 -0.51 4.01 3.84 1x8vA1 GLY 263 HA3 0.11 0.18 0.29 -0.51 4.01 4.07 1x8vA1 THR 264 H -0.01 0.61 -0.15 -0.55 8.28 8.18 1x8vA1 THR 264 HA 0.09 0.08 0.36 -0.75 4.39 4.16 1x8vA1 THR 264 HB -0.02 0.03 0.09 -0.04 4.32 4.38 1x8vA1 THR 264 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.03 1x8vA1 ALA 265 H -0.16 0.58 -0.26 -0.55 8.40 8.01 1x8vA1 ALA 265 HA -0.05 0.01 0.42 -0.75 4.34 3.97 1x8vA1 ALA 265 HB3 -0.69 0.02 0.08 -0.04 1.41 0.78 1x8vA1 SER 266 H -0.35 0.50 -0.17 -0.55 8.46 7.90 1x8vA1 SER 266 HA -0.21 -0.02 0.38 -0.75 4.49 3.88 1x8vA1 SER 266 HB2 -0.27 0.15 0.13 -0.04 3.95 3.92 1x8vA1 SER 266 HB3 -0.30 -0.10 -0.03 -0.04 3.93 3.46 1x8vA1 TRP 267 H -0.03 0.71 -0.11 -0.55 7.97 7.99 1x8vA1 TRP 267 HA -0.22 -0.02 0.42 -0.75 4.62 4.04 1x8vA1 TRP 267 HB2 -0.13 0.15 0.06 -0.04 3.23 3.27 1x8vA1 TRP 267 HB3 -0.22 -0.00 -0.03 -0.04 3.23 2.94 1x8vA1 TRP 267 HD1 -0.10 0.12 -0.10 -0.04 7.22 7.10 1x8vA1 TRP 267 HE1 -0.08 -0.07 -0.16 -0.04 10.20 9.84 1x8vA1 TRP 267 HE3 -0.56 -0.07 -0.01 -0.04 7.59 6.92 1x8vA1 TRP 267 HZ2 -0.04 -0.16 -0.32 -0.04 7.44 6.88 1x8vA1 TRP 267 HZ3 -0.15 0.03 -0.09 -0.04 7.13 6.89 1x8vA1 TRP 267 HH2 0.01 0.24 -0.34 -0.04 7.19 7.05 1x8vA1 THR 268 H -0.04 0.49 -0.35 -0.55 8.28 7.83 1x8vA1 THR 268 HA -0.05 0.03 0.41 -0.75 4.39 4.01 1x8vA1 THR 268 HB -0.29 0.12 0.15 -0.04 4.32 4.26 1x8vA1 THR 268 HG23 -0.72 -0.03 -0.16 -0.04 1.22 0.27 1x8vA1 LEU 269 H -0.07 0.51 -0.17 -0.55 8.37 8.10 1x8vA1 LEU 269 HA -0.13 0.02 0.43 -0.75 4.35 3.91 1x8vA1 LEU 269 HB2 0.25 0.03 0.07 -0.04 1.64 1.94 1x8vA1 LEU 269 HB3 -0.02 0.11 0.11 -0.04 1.64 1.79 1x8vA1 LEU 269 HG -0.17 -0.03 -0.22 -0.04 1.64 1.19 1x8vA1 LEU 269 HD13 -0.24 -0.02 -0.02 -0.04 0.93 0.62 1x8vA1 LEU 269 HD23 -0.37 -0.01 -0.10 -0.04 0.89 0.37 1x8vA1 ILE 270 H -0.23 0.56 -0.14 -0.55 8.25 7.89 1x8vA1 ILE 270 HA -0.37 -0.02 0.37 -0.75 4.18 3.41 1x8vA1 ILE 270 HB -0.30 0.08 0.14 -0.04 1.89 1.78 1x8vA1 ILE 270 HG12 -1.02 -0.06 -0.00 -0.04 1.49 0.36 1x8vA1 ILE 270 HG13 -0.52 0.12 0.05 -0.04 1.21 0.81 1x8vA1 ILE 270 HG23 -0.32 -0.00 -0.13 -0.04 0.93 0.44 1x8vA1 ILE 270 HD13 -1.19 -0.02 -0.13 -0.04 0.88 -0.50 1x8vA1 GLU 271 H -0.06 0.70 -0.14 -0.55 8.60 8.55 1x8vA1 GLU 271 HA -0.13 0.02 0.39 -0.75 4.29 3.81 1x8vA1 GLU 271 HB2 -0.12 0.10 0.11 -0.04 2.09 2.14 1x8vA1 GLU 271 HB3 -0.97 -0.09 0.01 -0.04 1.99 0.90 1x8vA1 GLU 271 HG2 0.21 0.17 0.07 -0.04 2.34 2.75 1x8vA1 GLU 271 HG3 0.21 -0.01 -0.02 -0.04 2.34 2.47 1x8vA1 LEU 272 H -0.18 0.48 -0.32 -0.55 8.37 7.80 1x8vA1 LEU 272 HA -0.05 -0.02 0.42 -0.75 4.35 3.95 1x8vA1 LEU 272 HB2 -0.36 0.16 0.15 -0.04 1.64 1.56 1x8vA1 LEU 272 HB3 -0.64 -0.09 -0.00 -0.04 1.64 0.87 1x8vA1 LEU 272 HG -0.20 0.17 0.03 -0.04 1.64 1.61 1x8vA1 LEU 272 HD13 -0.35 -0.02 -0.06 -0.04 0.93 0.46 1x8vA1 LEU 272 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.72 1x8vA1 MET 273 H -0.15 0.55 -0.19 -0.55 8.47 8.13 1x8vA1 MET 273 HA 0.16 0.04 0.43 -0.75 4.52 4.39 1x8vA1 MET 273 HB2 -0.13 0.13 0.12 -0.04 2.15 2.23 1x8vA1 MET 273 HB3 0.01 -0.15 0.04 -0.04 2.03 1.90 1x8vA1 MET 273 HG2 0.16 0.07 -0.13 -0.04 2.63 2.69 1x8vA1 MET 273 HG3 -0.10 0.20 -0.02 -0.04 2.56 2.61 1x8vA1 MET 273 HE3 -0.25 0.03 -0.26 -0.04 2.10 1.58 1x8vA1 ARG 274 H -0.13 0.47 -0.22 -0.55 8.46 8.03 1x8vA1 ARG 274 HA -0.14 0.01 0.54 -0.75 4.34 4.00 1x8vA1 ARG 274 HB2 -0.23 0.09 0.13 -0.04 1.90 1.86 1x8vA1 ARG 274 HB3 -0.50 -0.07 0.04 -0.04 1.80 1.23 1x8vA1 ARG 274 HG2 -0.06 -0.11 0.07 -0.04 1.67 1.52 1x8vA1 ARG 274 HG3 -0.12 0.11 0.04 -0.04 1.67 1.66 1x8vA1 ARG 274 HD2 0.04 -0.01 -0.12 -0.04 3.22 3.08 1x8vA1 ARG 274 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 1x8vA1 HIS 275 H -0.04 0.40 -0.46 -0.55 8.41 7.77 1x8vA1 HIS 275 HA 0.05 0.10 0.88 -0.75 4.63 4.91 1x8vA1 HIS 275 HB2 -0.06 0.11 0.25 -0.04 3.26 3.53 1x8vA1 HIS 275 HB3 0.15 -0.17 0.18 -0.04 3.20 3.32 1x8vA1 HIS 275 HD2 -0.70 0.15 0.05 -0.04 6.97 6.43 1x8vA1 HIS 275 HE1 0.11 -0.03 0.05 -0.04 7.75 7.84 1x8vA1 ARG 276 H 0.08 0.27 -0.04 -0.55 8.46 8.22 1x8vA1 ARG 276 HA 0.23 0.19 0.42 -0.75 4.34 4.42 1x8vA1 ARG 276 HB2 0.06 -0.03 0.06 -0.04 1.90 1.95 1x8vA1 ARG 276 HB3 0.05 -0.01 0.12 -0.04 1.80 1.92 1x8vA1 ARG 276 HG2 0.05 0.04 0.06 -0.04 1.67 1.78 1x8vA1 ARG 276 HG3 0.04 -0.02 0.08 -0.04 1.67 1.73 1x8vA1 ARG 276 HD2 0.20 0.06 0.08 -0.04 3.22 3.52 1x8vA1 ARG 276 HD3 0.10 0.15 0.16 -0.04 3.22 3.58 1x8vA1 ASP 277 H 0.14 0.12 -0.27 -0.55 8.40 7.85 1x8vA1 ASP 277 HA 0.08 0.10 0.52 -0.75 4.63 4.58 1x8vA1 ASP 277 HB2 0.08 0.02 0.05 -0.04 2.71 2.82 1x8vA1 ASP 277 HB3 0.09 0.03 0.09 -0.04 2.70 2.86 1x8vA1 ALA 278 H 0.21 0.31 -0.09 -0.55 8.40 8.28 1x8vA1 ALA 278 HA 0.14 0.02 0.49 -0.75 4.34 4.24 1x8vA1 ALA 278 HB3 0.27 0.06 0.11 -0.04 1.41 1.81 1x8vA1 TYR 279 H 0.27 0.45 -0.03 -0.55 8.29 8.43 1x8vA1 TYR 279 HA 0.08 0.01 0.40 -0.75 4.56 4.30 1x8vA1 TYR 279 HB2 0.07 0.35 0.13 -0.04 3.06 3.57 1x8vA1 TYR 279 HB3 0.07 0.06 0.18 -0.04 2.98 3.25 1x8vA1 TYR 279 HD2 0.09 -0.02 -0.01 -0.04 7.15 7.17 1x8vA1 TYR 279 HE2 0.18 0.12 0.05 -0.04 6.85 7.16 1x8vA1 ALA 280 H 0.14 0.62 -0.15 -0.55 8.40 8.46 1x8vA1 ALA 280 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1x8vA1 ALA 280 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1x8vA1 ALA 281 H 0.11 0.40 -0.28 -0.55 8.40 8.09 1x8vA1 ALA 281 HA 0.06 0.01 0.46 -0.75 4.34 4.12 1x8vA1 ALA 281 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1x8vA1 VAL 282 H 0.15 0.58 -0.17 -0.55 8.24 8.25 1x8vA1 VAL 282 HA 0.09 -0.10 0.45 -0.75 4.13 3.81 1x8vA1 VAL 282 HB 0.19 0.19 0.16 -0.04 2.12 2.62 1x8vA1 VAL 282 HG13 0.11 -0.02 -0.12 -0.04 0.97 0.90 1x8vA1 VAL 282 HG23 0.08 -0.01 -0.13 -0.04 0.95 0.84 1x8vA1 ILE 283 H 0.17 0.56 -0.09 -0.55 8.25 8.35 1x8vA1 ILE 283 HA 0.15 0.07 0.38 -0.75 4.18 4.02 1x8vA1 ILE 283 HB 0.06 0.07 0.19 -0.04 1.89 2.16 1x8vA1 ILE 283 HG12 0.27 0.24 0.09 -0.04 1.49 2.04 1x8vA1 ILE 283 HG13 -0.05 -0.05 0.01 -0.04 1.21 1.09 1x8vA1 ILE 283 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 1x8vA1 ILE 283 HD13 0.33 0.01 0.03 -0.04 0.88 1.21 1x8vA1 ASP 284 H 0.07 0.56 -0.08 -0.55 8.40 8.40 1x8vA1 ASP 284 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1x8vA1 ASP 284 HB2 0.05 0.08 0.16 -0.04 2.71 2.96 1x8vA1 ASP 284 HB3 0.03 -0.05 0.00 -0.04 2.70 2.64 1x8vA1 GLU 285 H 0.07 0.46 -0.26 -0.55 8.60 8.32 1x8vA1 GLU 285 HA 0.04 -0.00 0.45 -0.75 4.29 4.02 1x8vA1 GLU 285 HB2 0.05 0.02 0.15 -0.04 2.09 2.26 1x8vA1 GLU 285 HB3 0.07 0.15 0.21 -0.04 1.99 2.37 1x8vA1 GLU 285 HG2 0.04 0.07 -0.24 -0.04 2.34 2.17 1x8vA1 GLU 285 HG3 0.02 -0.01 0.03 -0.04 2.34 2.35 1x8vA1 LEU 286 H 0.10 0.66 -0.06 -0.55 8.37 8.52 1x8vA1 LEU 286 HA 0.16 -0.04 0.45 -0.75 4.35 4.16 1x8vA1 LEU 286 HB2 0.12 0.14 0.15 -0.04 1.64 2.01 1x8vA1 LEU 286 HB3 0.13 0.01 -0.00 -0.04 1.64 1.74 1x8vA1 LEU 286 HG 0.13 0.03 0.06 -0.04 1.64 1.81 1x8vA1 LEU 286 HD13 0.16 0.00 -0.12 -0.04 0.93 0.93 1x8vA1 LEU 286 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.04 1x8vA1 ASP 287 H 0.08 0.59 -0.13 -0.55 8.40 8.38 1x8vA1 ASP 287 HA 0.08 0.04 0.37 -0.75 4.63 4.37 1x8vA1 ASP 287 HB2 0.05 0.06 0.14 -0.04 2.71 2.91 1x8vA1 ASP 287 HB3 0.04 -0.05 0.01 -0.04 2.70 2.66 1x8vA1 GLU 288 H 0.05 0.49 -0.17 -0.55 8.60 8.42 1x8vA1 GLU 288 HA 0.03 0.03 0.44 -0.75 4.29 4.03 1x8vA1 GLU 288 HB2 0.02 0.06 0.19 -0.04 2.09 2.32 1x8vA1 GLU 288 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 1x8vA1 GLU 288 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1x8vA1 GLU 288 HG3 0.03 0.30 0.13 -0.04 2.34 2.75 1x8vA1 LEU 289 H 0.00 0.70 0.01 -0.55 8.37 8.53 1x8vA1 LEU 289 HA -0.09 -0.01 0.43 -0.75 4.35 3.92 1x8vA1 LEU 289 HB2 -0.10 0.01 0.16 -0.04 1.64 1.66 1x8vA1 LEU 289 HB3 -0.19 0.07 0.18 -0.04 1.64 1.66 1x8vA1 LEU 289 HG -1.41 -0.04 -0.18 -0.04 1.64 -0.04 1x8vA1 LEU 289 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 1x8vA1 LEU 289 HD23 -0.22 -0.01 -0.01 -0.04 0.89 0.61 1x8vA1 TYR 290 H 0.09 0.64 -0.09 -0.55 8.29 8.39 1x8vA1 TYR 290 HA -0.05 0.02 0.52 -0.75 4.56 4.29 1x8vA1 TYR 290 HB2 -0.02 0.20 0.11 -0.04 3.06 3.30 1x8vA1 TYR 290 HB3 0.02 -0.05 0.13 -0.04 2.98 3.04 1x8vA1 TYR 290 HD2 0.03 0.19 0.07 -0.04 7.15 7.40 1x8vA1 TYR 290 HE2 0.10 -0.10 -0.19 -0.04 6.85 6.62 1x8vA1 GLY 291 H 0.04 0.38 -0.84 -0.55 8.43 7.46 1x8vA1 GLY 291 HA2 0.06 0.04 0.46 -0.51 4.01 4.06 1x8vA1 GLY 291 HA3 0.04 0.08 0.33 -0.51 4.01 3.96 1x8vA1 ASP 292 H 0.06 0.33 -0.35 -0.55 8.40 7.89 1x8vA1 ASP 292 HA 0.03 0.13 0.65 -0.75 4.63 4.68 1x8vA1 ASP 292 HB2 0.01 -0.05 0.15 -0.04 2.71 2.77 1x8vA1 ASP 292 HB3 0.06 0.03 0.10 -0.04 2.70 2.84 1x8vA1 GLY 293 H 0.09 0.46 -0.38 -0.55 8.43 8.05 1x8vA1 GLY 293 HA2 0.07 0.07 0.28 -0.51 4.01 3.92 1x8vA1 GLY 293 HA3 0.02 0.06 0.44 -0.51 4.01 4.02 1x8vA1 ARG 294 H 0.09 0.03 -0.32 -0.55 8.46 7.71 1x8vA1 ARG 294 HA -0.09 0.09 0.64 -0.75 4.34 4.24 1x8vA1 ARG 294 HB2 -0.22 0.03 -0.00 -0.04 1.90 1.66 1x8vA1 ARG 294 HB3 -0.44 -0.09 0.05 -0.04 1.80 1.28 1x8vA1 ARG 294 HG2 -0.27 0.07 -0.11 -0.04 1.67 1.32 1x8vA1 ARG 294 HG3 -1.16 -0.01 -0.03 -0.04 1.67 0.42 1x8vA1 ARG 294 HD2 -0.23 0.08 -0.17 -0.04 3.22 2.86 1x8vA1 ARG 294 HD3 -0.38 0.02 -0.05 -0.04 3.22 2.77 1x8vA1 SER 295 H 0.03 0.06 0.14 -0.55 8.46 8.15 1x8vA1 SER 295 HA 0.21 0.24 0.44 -0.75 4.49 4.63 1x8vA1 SER 295 HB2 0.10 -0.07 0.17 -0.04 3.95 4.11 1x8vA1 SER 295 HB3 0.07 0.14 0.12 -0.04 3.93 4.22 1x8vA1 VAL 296 H 0.20 0.22 0.15 -0.55 8.24 8.26 1x8vA1 VAL 296 HA 0.48 0.14 0.43 -0.75 4.13 4.44 1x8vA1 VAL 296 HB 0.11 -0.03 0.09 -0.04 2.12 2.25 1x8vA1 VAL 296 HG13 0.12 0.03 -0.08 -0.04 0.97 0.99 1x8vA1 VAL 296 HG23 0.07 0.04 0.02 -0.04 0.95 1.03 1x8vA1 SER 297 H 0.12 0.07 -0.19 -0.55 8.46 7.92 1x8vA1 SER 297 HA 0.07 0.09 0.29 -0.75 4.49 4.18 1x8vA1 SER 297 HB2 0.05 0.12 0.08 -0.04 3.95 4.16 1x8vA1 SER 297 HB3 0.06 -0.02 0.05 -0.04 3.93 3.97 1x8vA1 PHE 298 H 0.19 0.17 -0.67 -0.55 8.34 7.48 1x8vA1 PHE 298 HA -0.07 0.14 0.65 -0.75 4.62 4.58 1x8vA1 PHE 298 HB2 -0.11 -0.07 0.01 -0.04 3.15 2.94 1x8vA1 PHE 298 HB3 -0.23 0.14 0.05 -0.04 3.06 2.97 1x8vA1 PHE 298 HD2 -0.67 0.02 -0.10 -0.04 7.28 6.48 1x8vA1 PHE 298 HE2 -0.20 0.01 -0.05 -0.04 7.38 7.10 1x8vA1 PHE 298 HZ -0.10 -0.00 -0.04 -0.04 7.32 7.14 1x8vA1 HIS 299 H 0.14 0.42 -0.00 -0.55 8.41 8.43 1x8vA1 HIS 299 HA -0.22 0.07 0.35 -0.75 4.63 4.07 1x8vA1 HIS 299 HB2 -0.09 0.03 0.04 -0.04 3.26 3.20 1x8vA1 HIS 299 HB3 -0.19 0.02 -0.07 -0.04 3.20 2.92 1x8vA1 HIS 299 HD2 -0.37 0.19 -0.22 -0.04 6.97 6.52 1x8vA1 HIS 299 HE1 0.06 -0.00 -0.01 -0.04 7.75 7.76 1x8vA1 ALA 300 H 0.10 0.68 -0.14 -0.55 8.40 8.49 1x8vA1 ALA 300 HA 0.07 0.08 0.38 -0.75 4.34 4.11 1x8vA1 ALA 300 HB3 0.06 0.00 0.01 -0.04 1.41 1.44 1x8vA1 LEU 301 H -0.09 0.24 -0.63 -0.55 8.37 7.35 1x8vA1 LEU 301 HA -0.05 0.12 0.71 -0.75 4.35 4.38 1x8vA1 LEU 301 HB2 -0.14 0.18 0.00 -0.04 1.64 1.64 1x8vA1 LEU 301 HB3 -0.10 -0.07 0.08 -0.04 1.64 1.52 1x8vA1 LEU 301 HG -0.03 -0.04 -0.08 -0.04 1.64 1.46 1x8vA1 LEU 301 HD13 -0.01 0.06 -0.33 -0.04 0.93 0.61 1x8vA1 LEU 301 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1x8vA1 ARG 302 H -0.11 0.40 -0.36 -0.55 8.46 7.84 1x8vA1 ARG 302 HA -0.11 0.12 0.82 -0.75 4.34 4.42 1x8vA1 ARG 302 HB2 -0.27 0.06 0.00 -0.04 1.90 1.65 1x8vA1 ARG 302 HB3 -0.17 -0.12 0.11 -0.04 1.80 1.58 1x8vA1 ARG 302 HG2 -0.26 -0.03 -0.06 -0.04 1.67 1.28 1x8vA1 ARG 302 HG3 -0.36 -0.03 -0.57 -0.04 1.67 0.67 1x8vA1 ARG 302 HD2 -1.66 0.11 -0.15 -0.04 3.22 1.47 1x8vA1 ARG 302 HD3 -0.72 -0.04 -0.06 -0.04 3.22 2.35 1x8vA1 GLN 303 H -0.06 0.07 0.10 -0.55 8.47 8.04 1x8vA1 GLN 303 HA -0.02 0.01 0.32 -0.75 4.36 3.92 1x8vA1 GLN 303 HB2 -0.02 0.01 0.14 -0.04 2.15 2.24 1x8vA1 GLN 303 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.93 1x8vA1 GLN 303 HG2 -0.04 -0.00 0.07 -0.04 2.40 2.39 1x8vA1 GLN 303 HG3 -0.02 0.01 0.04 -0.04 2.39 2.37 1x8vA1 GLN 303 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1x8vA1 GLN 303 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1x8vA1 ILE 304 H -0.00 0.13 -0.06 -0.55 8.25 7.77 1x8vA1 ILE 304 HA 0.01 0.16 0.59 -0.75 4.18 4.18 1x8vA1 ILE 304 HB 0.03 -0.05 0.16 -0.04 1.89 1.99 1x8vA1 ILE 304 HG12 0.00 0.06 -0.08 -0.04 1.49 1.43 1x8vA1 ILE 304 HG13 0.02 0.27 -0.38 -0.04 1.21 1.08 1x8vA1 ILE 304 HG23 0.06 -0.05 0.02 -0.04 0.93 0.91 1x8vA1 ILE 304 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.80 1x8vA1 PRO 305 HA -0.00 0.06 0.38 -0.51 4.44 4.37 1x8vA1 PRO 305 HB2 0.01 -0.01 0.09 -0.04 2.28 2.32 1x8vA1 PRO 305 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1x8vA1 PRO 305 HG2 0.00 0.10 0.02 -0.04 2.03 2.11 1x8vA1 PRO 305 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1x8vA1 PRO 305 HD2 0.01 0.14 0.03 -0.04 3.68 3.82 1x8vA1 PRO 305 HD3 0.00 0.23 -0.44 -0.04 3.65 3.40 1x8vA1 GLN 306 H 0.02 0.18 -0.07 -0.55 8.47 8.05 1x8vA1 GLN 306 HA 0.02 0.06 0.38 -0.75 4.36 4.07 1x8vA1 GLN 306 HB2 0.05 0.02 0.02 -0.04 2.15 2.19 1x8vA1 GLN 306 HB3 0.05 0.04 -0.10 -0.04 2.02 1.98 1x8vA1 GLN 306 HG2 0.03 -0.07 0.03 -0.04 2.40 2.35 1x8vA1 GLN 306 HG3 0.04 0.13 -0.05 -0.04 2.39 2.48 1x8vA1 GLN 306 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1x8vA1 GLN 306 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1x8vA1 LEU 307 H 0.03 0.16 -0.15 -0.55 8.37 7.86 1x8vA1 LEU 307 HA 0.01 0.07 0.45 -0.75 4.35 4.12 1x8vA1 LEU 307 HB2 0.05 0.01 0.07 -0.04 1.64 1.72 1x8vA1 LEU 307 HB3 0.04 0.11 0.10 -0.04 1.64 1.85 1x8vA1 LEU 307 HG -0.01 -0.00 -0.26 -0.04 1.64 1.33 1x8vA1 LEU 307 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 1x8vA1 LEU 307 HD23 0.11 0.03 -0.07 -0.04 0.89 0.92 1x8vA1 GLU 308 H 0.01 0.55 -0.10 -0.55 8.60 8.51 1x8vA1 GLU 308 HA -0.01 0.05 0.37 -0.75 4.29 3.95 1x8vA1 GLU 308 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 1x8vA1 GLU 308 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.87 1x8vA1 GLU 308 HG2 0.00 0.04 -0.04 -0.04 2.34 2.30 1x8vA1 GLU 308 HG3 0.00 0.28 -0.05 -0.04 2.34 2.53 1x8vA1 ASN 309 H -0.00 0.50 -0.21 -0.55 8.53 8.27 1x8vA1 ASN 309 HA -0.06 0.04 0.52 -0.75 4.76 4.51 1x8vA1 ASN 309 HB2 0.02 0.06 0.09 -0.04 2.88 3.02 1x8vA1 ASN 309 HB3 0.08 0.05 0.06 -0.04 2.79 2.94 1x8vA1 ASN 309 HD21 0.01 -0.06 -0.16 -0.04 7.03 6.78 1x8vA1 ASN 309 HD22 0.01 -0.06 -0.15 -0.04 7.74 7.51 1x8vA1 VAL 310 H 0.01 0.44 -0.20 -0.55 8.24 7.95 1x8vA1 VAL 310 HA 0.05 -0.00 0.49 -0.75 4.13 3.91 1x8vA1 VAL 310 HB 0.02 0.14 0.18 -0.04 2.12 2.42 1x8vA1 VAL 310 HG13 0.18 -0.01 -0.15 -0.04 0.97 0.95 1x8vA1 VAL 310 HG23 0.16 0.02 0.01 -0.04 0.95 1.09 1x8vA1 LEU 311 H -0.02 0.52 -0.18 -0.55 8.37 8.14 1x8vA1 LEU 311 HA -0.01 0.04 0.40 -0.75 4.35 4.03 1x8vA1 LEU 311 HB2 -0.04 0.01 0.05 -0.04 1.64 1.61 1x8vA1 LEU 311 HB3 -0.01 0.12 0.15 -0.04 1.64 1.86 1x8vA1 LEU 311 HG 0.05 -0.00 -0.30 -0.04 1.64 1.35 1x8vA1 LEU 311 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1x8vA1 LEU 311 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 1x8vA1 LYS 312 H -0.09 0.52 -0.14 -0.55 8.42 8.15 1x8vA1 LYS 312 HA 0.11 0.03 0.39 -0.75 4.32 4.10 1x8vA1 LYS 312 HB2 -0.69 0.05 0.16 -0.04 1.87 1.35 1x8vA1 LYS 312 HB3 -1.28 -0.03 -0.03 -0.04 1.79 0.40 1x8vA1 LYS 312 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1x8vA1 LYS 312 HG3 -0.14 0.17 0.05 -0.04 1.46 1.49 1x8vA1 LYS 312 HD2 -0.35 -0.02 -0.06 -0.04 1.69 1.22 1x8vA1 LYS 312 HD3 -0.83 -0.06 -0.03 -0.04 1.68 0.73 1x8vA1 LYS 312 HE2 -0.22 0.00 -0.06 -0.04 2.99 2.67 1x8vA1 LYS 312 HE3 -0.12 -0.00 -0.08 -0.04 2.99 2.74 1x8vA1 GLU 313 H -0.02 0.48 -0.27 -0.55 8.60 8.25 1x8vA1 GLU 313 HA 0.27 0.08 0.40 -0.75 4.29 4.29 1x8vA1 GLU 313 HB2 0.04 -0.01 0.01 -0.04 2.09 2.08 1x8vA1 GLU 313 HB3 -0.25 0.08 0.04 -0.04 1.99 1.83 1x8vA1 GLU 313 HG2 -0.86 -0.19 -0.11 -0.04 2.34 1.13 1x8vA1 GLU 313 HG3 -0.02 0.07 -0.12 -0.04 2.34 2.23 1x8vA1 THR 314 H 0.13 0.48 -0.27 -0.55 8.28 8.07 1x8vA1 THR 314 HA 0.27 0.02 0.39 -0.75 4.39 4.32 1x8vA1 THR 314 HB 0.08 0.08 0.12 -0.04 4.32 4.56 1x8vA1 THR 314 HG23 0.19 -0.00 -0.28 -0.04 1.22 1.08 1x8vA1 LEU 315 H -0.01 0.55 -0.23 -0.55 8.37 8.13 1x8vA1 LEU 315 HA -0.17 0.08 0.21 -0.75 4.35 3.71 1x8vA1 LEU 315 HB2 -0.15 0.11 0.08 -0.04 1.64 1.63 1x8vA1 LEU 315 HB3 -0.50 -0.09 -0.07 -0.04 1.64 0.94 1x8vA1 LEU 315 HG -0.09 0.06 -0.02 -0.04 1.64 1.54 1x8vA1 LEU 315 HD13 -0.18 -0.04 -0.14 -0.04 0.93 0.54 1x8vA1 LEU 315 HD23 -0.31 -0.00 -0.06 -0.04 0.89 0.47 1x8vA1 ARG 316 H -0.05 0.33 -0.35 -0.55 8.46 7.83 1x8vA1 ARG 316 HA -0.47 -0.03 0.40 -0.75 4.34 3.49 1x8vA1 ARG 316 HB2 0.30 -0.05 0.09 -0.04 1.90 2.20 1x8vA1 ARG 316 HB3 0.02 0.07 0.11 -0.04 1.80 1.95 1x8vA1 ARG 316 HG2 -0.31 0.13 -0.11 -0.04 1.67 1.34 1x8vA1 ARG 316 HG3 -0.45 -0.13 0.10 -0.04 1.67 1.15 1x8vA1 ARG 316 HD2 -0.94 0.10 0.03 -0.04 3.22 2.37 1x8vA1 ARG 316 HD3 0.13 -0.16 -0.04 -0.04 3.22 3.12 1x8vA1 LEU 317 H -0.16 0.37 -0.23 -0.55 8.37 7.80 1x8vA1 LEU 317 HA -0.30 0.13 0.46 -0.75 4.35 3.89 1x8vA1 LEU 317 HB2 -0.40 0.01 0.06 -0.04 1.64 1.27 1x8vA1 LEU 317 HB3 -0.70 -0.08 -0.03 -0.04 1.64 0.79 1x8vA1 LEU 317 HG -0.06 0.03 -0.04 -0.04 1.64 1.52 1x8vA1 LEU 317 HD13 0.18 -0.04 -0.19 -0.04 0.93 0.84 1x8vA1 LEU 317 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 1x8vA1 HIS 318 H -0.27 0.49 -0.30 -0.55 8.41 7.78 1x8vA1 HIS 318 HA -0.36 0.16 0.80 -0.75 4.63 4.47 1x8vA1 HIS 318 HB2 -0.39 0.02 0.06 -0.04 3.26 2.91 1x8vA1 HIS 318 HB3 -0.97 -0.11 -0.01 -0.04 3.20 2.07 1x8vA1 HIS 318 HD2 -0.09 0.00 -0.02 -0.04 6.97 6.82 1x8vA1 HIS 318 HE1 -0.55 -0.01 -0.08 -0.04 7.75 7.06 1x8vA1 PRO 319 HA -0.21 0.05 0.49 -0.51 4.44 4.26 1x8vA1 PRO 319 HB2 -0.15 0.03 -0.07 -0.04 2.28 2.05 1x8vA1 PRO 319 HB3 -0.28 0.08 0.04 -0.04 2.02 1.82 1x8vA1 PRO 319 HG2 -0.11 -0.14 -0.12 -0.04 2.03 1.62 1x8vA1 PRO 319 HG3 -0.17 0.04 -0.40 -0.04 2.03 1.46 1x8vA1 PRO 319 HD2 -0.21 0.14 -0.29 -0.04 3.68 3.27 1x8vA1 PRO 319 HD3 -0.25 0.39 -0.46 -0.04 3.65 3.29 1x8vA1 PRO 320 HA 0.04 0.06 0.37 -0.51 4.44 4.40 1x8vA1 PRO 320 HB2 0.04 -0.05 -0.02 -0.04 2.28 2.21 1x8vA1 PRO 320 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1x8vA1 PRO 320 HG2 -0.06 0.00 0.09 -0.04 2.03 2.03 1x8vA1 PRO 320 HG3 -0.08 -0.01 0.09 -0.04 2.03 1.99 1x8vA1 PRO 320 HD2 -0.19 0.12 0.24 -0.04 3.68 3.80 1x8vA1 PRO 320 HD3 -0.11 0.20 0.22 -0.04 3.65 3.91 1x8vA1 LEU 321 H -0.01 0.20 -0.21 -0.55 8.37 7.80 1x8vA1 LEU 321 HA 0.11 0.14 0.88 -0.75 4.35 4.73 1x8vA1 LEU 321 HB2 0.06 0.04 0.13 -0.04 1.64 1.83 1x8vA1 LEU 321 HB3 0.12 0.06 0.03 -0.04 1.64 1.80 1x8vA1 LEU 321 HG 0.20 0.04 0.01 -0.04 1.64 1.85 1x8vA1 LEU 321 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 1x8vA1 LEU 321 HD23 0.11 -0.00 0.01 -0.04 0.89 0.97 1x8vA1 ILE 322 H 0.06 0.21 0.07 -0.55 8.25 8.05 1x8vA1 ILE 322 HA -0.00 0.13 0.68 -0.75 4.18 4.23 1x8vA1 ILE 322 HB -0.04 -0.12 0.08 -0.04 1.89 1.77 1x8vA1 ILE 322 HG12 0.04 0.08 0.08 -0.04 1.49 1.65 1x8vA1 ILE 322 HG13 0.03 0.00 -0.19 -0.04 1.21 1.01 1x8vA1 ILE 322 HG23 0.02 0.04 -0.09 -0.04 0.93 0.87 1x8vA1 ILE 322 HD13 -0.11 -0.01 -0.05 -0.04 0.88 0.67 1x8vA1 ILE 323 H 0.12 0.23 -0.02 -0.55 8.25 8.03 1x8vA1 ILE 323 HA 0.09 0.21 0.86 -0.75 4.18 4.58 1x8vA1 ILE 323 HB 0.20 -0.01 -0.17 -0.04 1.89 1.87 1x8vA1 ILE 323 HG12 0.15 0.04 -0.20 -0.04 1.49 1.45 1x8vA1 ILE 323 HG13 0.10 0.08 0.05 -0.04 1.21 1.40 1x8vA1 ILE 323 HG23 0.33 -0.01 -0.08 -0.04 0.93 1.13 1x8vA1 ILE 323 HD13 0.24 -0.02 -0.11 -0.04 0.88 0.94 1x8vA1 LEU 324 H 0.06 0.68 0.38 -0.55 8.37 8.95 1x8vA1 LEU 324 HA 0.38 0.13 0.86 -0.75 4.35 4.97 1x8vA1 LEU 324 HB2 0.11 -0.08 0.08 -0.04 1.64 1.71 1x8vA1 LEU 324 HB3 0.39 0.04 0.01 -0.04 1.64 2.04 1x8vA1 LEU 324 HG 0.17 -0.02 -0.28 -0.04 1.64 1.46 1x8vA1 LEU 324 HD13 0.44 0.00 -0.10 -0.04 0.93 1.23 1x8vA1 LEU 324 HD23 0.22 0.06 -0.11 -0.04 0.89 1.02 1x8vA1 MET 325 H 0.34 0.17 0.16 -0.55 8.47 8.60 1x8vA1 MET 325 HA 0.10 0.33 1.21 -0.75 4.52 5.41 1x8vA1 MET 325 HB2 -0.37 -0.01 0.01 -0.04 2.15 1.73 1x8vA1 MET 325 HB3 -0.11 0.05 0.04 -0.04 2.03 1.96 1x8vA1 MET 325 HG2 0.15 -0.10 -0.58 -0.04 2.63 2.06 1x8vA1 MET 325 HG3 0.19 0.02 -0.12 -0.04 2.56 2.62 1x8vA1 MET 325 HE3 -0.31 0.00 -0.06 -0.04 2.10 1.68 1x8vA1 ARG 326 H 0.00 0.52 0.41 -0.55 8.46 8.84 1x8vA1 ARG 326 HA -0.16 0.16 0.64 -0.75 4.34 4.23 1x8vA1 ARG 326 HB2 -0.10 -0.03 -0.11 -0.04 1.90 1.62 1x8vA1 ARG 326 HB3 -0.19 -0.10 -0.27 -0.04 1.80 1.20 1x8vA1 ARG 326 HG2 -0.10 -0.06 -0.77 -0.04 1.67 0.70 1x8vA1 ARG 326 HG3 -0.83 0.02 -0.25 -0.04 1.67 0.57 1x8vA1 ARG 326 HD2 -0.27 0.10 -0.38 -0.04 3.22 2.62 1x8vA1 ARG 326 HD3 -0.23 0.01 -0.15 -0.04 3.22 2.81 1x8vA1 VAL 327 H -0.09 0.65 0.25 -0.55 8.24 8.51 1x8vA1 VAL 327 HA -0.02 0.28 1.03 -0.75 4.13 4.67 1x8vA1 VAL 327 HB -0.03 -0.11 0.10 -0.04 2.12 2.04 1x8vA1 VAL 327 HG13 0.00 0.05 -0.13 -0.04 0.97 0.85 1x8vA1 VAL 327 HG23 -0.05 -0.00 -0.21 -0.04 0.95 0.66 1x8vA1 ALA 328 H 0.02 0.78 0.22 -0.55 8.40 8.88 1x8vA1 ALA 328 HA 0.07 0.13 0.62 -0.75 4.34 4.41 1x8vA1 ALA 328 HB3 0.16 0.01 0.07 -0.04 1.41 1.62 1x8vA1 LYS 329 H 0.19 0.76 0.36 -0.55 8.42 9.18 1x8vA1 LYS 329 HA 0.06 0.10 0.84 -0.75 4.32 4.56 1x8vA1 LYS 329 HB2 0.11 0.22 0.09 -0.04 1.87 2.24 1x8vA1 LYS 329 HB3 0.05 -0.08 0.19 -0.04 1.79 1.92 1x8vA1 LYS 329 HG2 0.03 0.01 -0.21 -0.04 1.46 1.25 1x8vA1 LYS 329 HG3 0.03 0.06 -0.13 -0.04 1.46 1.37 1x8vA1 LYS 329 HD2 0.03 0.06 -0.34 -0.04 1.69 1.40 1x8vA1 LYS 329 HD3 0.01 -0.09 -0.07 -0.04 1.68 1.48 1x8vA1 LYS 329 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1x8vA1 LYS 329 HE3 0.02 0.01 0.06 -0.04 2.99 3.04 1x8vA1 GLY 330 H 0.25 0.24 -0.04 -0.55 8.43 8.34 1x8vA1 GLY 330 HA2 -0.07 0.07 0.47 -0.51 4.01 3.97 1x8vA1 GLY 330 HA3 -0.20 0.07 0.34 -0.51 4.01 3.72 1x8vA1 GLU 331 H -0.35 0.14 0.17 -0.55 8.60 8.02 1x8vA1 GLU 331 HA -0.18 0.41 0.97 -0.75 4.29 4.74 1x8vA1 GLU 331 HB2 -0.21 -0.05 0.15 -0.04 2.09 1.94 1x8vA1 GLU 331 HB3 -0.21 0.06 0.03 -0.04 1.99 1.83 1x8vA1 GLU 331 HG2 -0.07 -0.03 0.08 -0.04 2.34 2.28 1x8vA1 GLU 331 HG3 -0.08 -0.07 0.04 -0.04 2.34 2.18 1x8vA1 PHE 332 H -0.01 0.57 0.36 -0.55 8.34 8.71 1x8vA1 PHE 332 HA -0.07 0.15 0.82 -0.75 4.62 4.77 1x8vA1 PHE 332 HB2 -0.05 -0.02 -0.08 -0.04 3.15 2.97 1x8vA1 PHE 332 HB3 -0.18 0.00 -0.01 -0.04 3.06 2.83 1x8vA1 PHE 332 HD2 0.11 0.02 -0.14 -0.04 7.28 7.23 1x8vA1 PHE 332 HE2 0.05 -0.06 -0.08 -0.04 7.38 7.25 1x8vA1 PHE 332 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1x8vA1 GLU 333 H -0.04 0.21 0.12 -0.55 8.60 8.35 1x8vA1 GLU 333 HA -0.08 0.43 1.04 -0.75 4.29 4.93 1x8vA1 GLU 333 HB2 -0.07 0.02 -0.15 -0.04 2.09 1.85 1x8vA1 GLU 333 HB3 -0.06 -0.04 0.07 -0.04 1.99 1.92 1x8vA1 GLU 333 HG2 -0.06 -0.24 -0.36 -0.04 2.34 1.64 1x8vA1 GLU 333 HG3 -0.06 0.15 -0.51 -0.04 2.34 1.87 1x8vA1 VAL 334 H -0.08 0.85 0.16 -0.55 8.24 8.62 1x8vA1 VAL 334 HA -0.19 0.12 0.90 -0.75 4.13 4.21 1x8vA1 VAL 334 HB -0.09 0.05 0.07 -0.04 2.12 2.11 1x8vA1 VAL 334 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 1x8vA1 VAL 334 HG23 -0.75 0.01 -0.23 -0.04 0.95 -0.07 1x8vA1 GLN 335 H 0.04 0.18 0.06 -0.55 8.47 8.21 1x8vA1 GLN 335 HA 0.01 0.03 0.32 -0.75 4.36 3.96 1x8vA1 GLN 335 HB2 0.15 0.20 -0.06 -0.04 2.15 2.40 1x8vA1 GLN 335 HB3 0.05 0.04 0.22 -0.04 2.02 2.29 1x8vA1 GLN 335 HG2 0.09 0.01 0.03 -0.04 2.40 2.49 1x8vA1 GLN 335 HG3 0.25 -0.07 -0.14 -0.04 2.39 2.39 1x8vA1 GLN 335 HE21 0.08 -0.02 0.05 -0.04 6.97 7.04 1x8vA1 GLN 335 HE22 0.02 0.02 0.03 -0.04 7.69 7.72 1x8vA1 GLY 336 H -0.06 0.06 -0.29 -0.55 8.43 7.58 1x8vA1 GLY 336 HA2 -0.10 -0.02 0.24 -0.51 4.01 3.62 1x8vA1 GLY 336 HA3 -0.20 0.15 0.47 -0.51 4.01 3.91 1x8vA1 HIS 337 H -0.08 0.42 -0.73 -0.55 8.41 7.48 1x8vA1 HIS 337 HA -0.02 0.11 0.64 -0.75 4.63 4.61 1x8vA1 HIS 337 HB2 -0.03 0.09 0.07 -0.04 3.26 3.35 1x8vA1 HIS 337 HB3 -0.01 0.00 -0.04 -0.04 3.20 3.10 1x8vA1 HIS 337 HD2 -0.00 -0.02 0.08 -0.04 6.97 6.98 1x8vA1 HIS 337 HE1 0.00 -0.02 0.04 -0.04 7.75 7.73 1x8vA1 ARG 338 H 0.06 0.19 0.13 -0.55 8.46 8.29 1x8vA1 ARG 338 HA -0.08 0.27 1.09 -0.75 4.34 4.87 1x8vA1 ARG 338 HB2 -0.08 -0.02 -0.03 -0.04 1.90 1.73 1x8vA1 ARG 338 HB3 -0.08 -0.00 0.10 -0.04 1.80 1.78 1x8vA1 ARG 338 HG2 -0.70 0.02 -0.38 -0.04 1.67 0.56 1x8vA1 ARG 338 HG3 -0.22 0.03 -0.10 -0.04 1.67 1.34 1x8vA1 ARG 338 HD2 -0.18 -0.03 -0.09 -0.04 3.22 2.88 1x8vA1 ARG 338 HD3 -0.09 -0.02 -0.08 -0.04 3.22 3.00 1x8vA1 ILE 339 H -0.06 0.85 0.41 -0.55 8.25 8.89 1x8vA1 ILE 339 HA 0.02 0.11 0.74 -0.75 4.18 4.30 1x8vA1 ILE 339 HB 0.18 -0.08 0.13 -0.04 1.89 2.08 1x8vA1 ILE 339 HG12 0.05 0.04 -0.07 -0.04 1.49 1.46 1x8vA1 ILE 339 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 1x8vA1 ILE 339 HG23 0.16 0.02 -0.14 -0.04 0.93 0.93 1x8vA1 ILE 339 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 1x8vA1 HIS 340 H 0.16 0.16 0.16 -0.55 8.41 8.34 1x8vA1 HIS 340 HA 0.01 0.13 0.95 -0.75 4.63 4.98 1x8vA1 HIS 340 HB2 0.01 0.02 0.02 -0.04 3.26 3.26 1x8vA1 HIS 340 HB3 0.00 0.03 0.04 -0.04 3.20 3.22 1x8vA1 HIS 340 HD2 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1x8vA1 HIS 340 HE1 0.01 0.12 -0.02 -0.04 7.75 7.82 1x8vA1 GLU 341 H 0.08 0.05 -0.04 -0.55 8.60 8.14 1x8vA1 GLU 341 HA 0.08 0.06 0.18 -0.75 4.29 3.87 1x8vA1 GLU 341 HB2 0.02 -0.09 -0.12 -0.04 2.09 1.85 1x8vA1 GLU 341 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1x8vA1 GLU 341 HG2 0.04 0.09 -0.08 -0.04 2.34 2.35 1x8vA1 GLU 341 HG3 0.02 0.03 -0.14 -0.04 2.34 2.21 1x8vA1 GLY 342 H 0.05 0.71 0.31 -0.55 8.43 8.96 1x8vA1 GLY 342 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 1x8vA1 GLY 342 HA3 0.03 0.11 0.75 -0.51 4.01 4.39 1x8vA1 ASP 343 H 0.07 0.50 -0.12 -0.55 8.40 8.30 1x8vA1 ASP 343 HA 0.00 0.03 0.54 -0.75 4.63 4.45 1x8vA1 ASP 343 HB2 0.08 0.08 0.16 -0.04 2.71 2.99 1x8vA1 ASP 343 HB3 0.02 0.07 -0.03 -0.04 2.70 2.72 1x8vA1 LEU 344 H -0.06 0.44 0.43 -0.55 8.37 8.63 1x8vA1 LEU 344 HA -0.04 0.23 0.95 -0.75 4.35 4.74 1x8vA1 LEU 344 HB2 -0.14 0.12 0.23 -0.04 1.64 1.81 1x8vA1 LEU 344 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.47 1x8vA1 LEU 344 HG -0.02 0.02 0.06 -0.04 1.64 1.66 1x8vA1 LEU 344 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1x8vA1 LEU 344 HD23 -0.01 0.02 0.04 -0.04 0.89 0.89 1x8vA1 VAL 345 H -0.01 0.70 0.36 -0.55 8.24 8.74 1x8vA1 VAL 345 HA -0.01 0.19 1.06 -0.75 4.13 4.62 1x8vA1 VAL 345 HB 0.07 -0.06 -0.02 -0.04 2.12 2.08 1x8vA1 VAL 345 HG13 0.18 0.01 -0.06 -0.04 0.97 1.06 1x8vA1 VAL 345 HG23 0.05 0.01 -0.23 -0.04 0.95 0.74 1x8vA1 ALA 346 H -0.06 0.73 0.38 -0.55 8.40 8.91 1x8vA1 ALA 346 HA -0.06 0.29 1.11 -0.75 4.34 4.93 1x8vA1 ALA 346 HB3 -0.05 -0.03 -0.05 -0.04 1.41 1.24 1x8vA1 ALA 347 H -0.43 0.51 0.41 -0.55 8.40 8.34 1x8vA1 ALA 347 HA -0.36 0.32 0.86 -0.75 4.34 4.40 1x8vA1 ALA 347 HB3 -1.03 -0.00 -0.03 -0.04 1.41 0.31 1x8vA1 SER 348 H -0.06 0.23 0.16 -0.55 8.46 8.25 1x8vA1 SER 348 HA 0.01 0.31 1.15 -0.75 4.49 5.21 1x8vA1 SER 348 HB2 0.02 0.05 -0.01 -0.04 3.95 3.97 1x8vA1 SER 348 HB3 -0.00 -0.05 0.17 -0.04 3.93 4.00 1x8vA1 PRO 349 HA -0.03 -0.00 0.39 -0.51 4.44 4.29 1x8vA1 PRO 349 HB2 -0.08 0.16 0.04 -0.04 2.28 2.36 1x8vA1 PRO 349 HB3 -0.14 -0.00 -0.15 -0.04 2.02 1.68 1x8vA1 PRO 349 HG2 0.03 0.14 -0.03 -0.04 2.03 2.13 1x8vA1 PRO 349 HG3 0.08 0.01 -0.07 -0.04 2.03 2.00 1x8vA1 PRO 349 HD2 0.04 0.11 -0.31 -0.04 3.68 3.48 1x8vA1 PRO 349 HD3 0.07 0.07 -0.21 -0.04 3.65 3.53 1x8vA1 ALA 350 H -0.04 0.24 -0.11 -0.55 8.40 7.94 1x8vA1 ALA 350 HA -0.11 0.22 0.33 -0.75 4.34 4.03 1x8vA1 ALA 350 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.35 1x8vA1 ILE 351 H -0.02 0.06 -0.25 -0.55 8.25 7.49 1x8vA1 ILE 351 HA -0.01 0.14 0.49 -0.75 4.18 4.06 1x8vA1 ILE 351 HB 0.01 0.00 0.10 -0.04 1.89 1.96 1x8vA1 ILE 351 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.38 1x8vA1 ILE 351 HG13 -0.01 0.02 -0.24 -0.04 1.21 0.94 1x8vA1 ILE 351 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.75 1x8vA1 ILE 351 HD13 -0.03 0.03 -0.14 -0.04 0.88 0.70 1x8vA1 SER 352 H 0.02 0.62 0.11 -0.55 8.46 8.66 1x8vA1 SER 352 HA 0.11 -0.11 0.44 -0.75 4.49 4.17 1x8vA1 SER 352 HB2 0.07 0.10 0.13 -0.04 3.95 4.21 1x8vA1 SER 352 HB3 0.16 0.04 0.10 -0.04 3.93 4.20 1x8vA1 ASN 353 H -0.05 0.51 -0.20 -0.55 8.53 8.24 1x8vA1 ASN 353 HA -0.20 0.04 0.47 -0.75 4.76 4.32 1x8vA1 ASN 353 HB2 -0.21 0.23 0.13 -0.04 2.88 2.99 1x8vA1 ASN 353 HB3 -0.36 0.02 0.17 -0.04 2.79 2.57 1x8vA1 ASN 353 HD21 -0.50 -0.22 -0.08 -0.04 7.03 6.19 1x8vA1 ASN 353 HD22 -0.37 0.38 0.11 -0.04 7.74 7.82 1x8vA1 ARG 354 H 0.01 0.34 -0.65 -0.55 8.46 7.61 1x8vA1 ARG 354 HA -0.03 0.26 0.94 -0.75 4.34 4.76 1x8vA1 ARG 354 HB2 0.00 0.01 0.05 -0.04 1.90 1.93 1x8vA1 ARG 354 HB3 -0.12 -0.15 0.09 -0.04 1.80 1.58 1x8vA1 ARG 354 HG2 -0.12 0.16 -0.21 -0.04 1.67 1.46 1x8vA1 ARG 354 HG3 -0.09 0.15 -0.16 -0.04 1.67 1.53 1x8vA1 ARG 354 HD2 0.09 -0.11 -0.02 -0.04 3.22 3.14 1x8vA1 ARG 354 HD3 0.15 -0.08 -0.11 -0.04 3.22 3.14 1x8vA1 ILE 355 H 0.26 0.42 -0.09 -0.55 8.25 8.28 1x8vA1 ILE 355 HA 0.07 0.07 0.49 -0.75 4.18 4.05 1x8vA1 ILE 355 HB 0.17 0.08 0.20 -0.04 1.89 2.30 1x8vA1 ILE 355 HG12 0.07 -0.01 0.05 -0.04 1.49 1.56 1x8vA1 ILE 355 HG13 0.12 0.23 0.16 -0.04 1.21 1.67 1x8vA1 ILE 355 HG23 0.03 -0.11 -0.03 -0.04 0.93 0.78 1x8vA1 ILE 355 HD13 0.11 -0.05 0.10 -0.04 0.88 1.01 1x8vA1 PRO 356 HA 0.01 0.27 0.38 -0.51 4.44 4.59 1x8vA1 PRO 356 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.23 1x8vA1 PRO 356 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 1x8vA1 PRO 356 HG2 0.01 -0.06 0.09 -0.04 2.03 2.03 1x8vA1 PRO 356 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 1x8vA1 PRO 356 HD2 0.03 -0.00 0.27 -0.04 3.68 3.94 1x8vA1 PRO 356 HD3 0.01 0.32 0.30 -0.04 3.65 4.24 1x8vA1 GLU 357 H -0.00 0.06 -0.24 -0.55 8.60 7.87 1x8vA1 GLU 357 HA -0.03 0.12 0.45 -0.75 4.29 4.07 1x8vA1 GLU 357 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.07 1x8vA1 GLU 357 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.87 1x8vA1 GLU 357 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1x8vA1 GLU 357 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.30 1x8vA1 ASP 358 H -0.10 0.14 -0.31 -0.55 8.40 7.58 1x8vA1 ASP 358 HA -0.27 0.11 0.64 -0.75 4.63 4.35 1x8vA1 ASP 358 HB2 -0.53 0.15 0.03 -0.04 2.71 2.33 1x8vA1 ASP 358 HB3 -0.90 0.02 -0.02 -0.04 2.70 1.76 1x8vA1 PHE 359 H -0.05 0.39 -0.19 -0.55 8.34 7.93 1x8vA1 PHE 359 HA -0.04 0.16 0.82 -0.75 4.62 4.81 1x8vA1 PHE 359 HB2 -0.03 0.00 -0.00 -0.04 3.15 3.08 1x8vA1 PHE 359 HB3 -0.02 0.03 -0.06 -0.04 3.06 2.97 1x8vA1 PHE 359 HD2 0.03 -0.03 -0.16 -0.04 7.28 7.08 1x8vA1 PHE 359 HE2 0.17 0.10 -0.11 -0.04 7.38 7.50 1x8vA1 PHE 359 HZ 0.29 -0.12 -0.34 -0.04 7.32 7.11 1x8vA1 PRO 360 HA -0.01 0.01 0.38 -0.51 4.44 4.32 1x8vA1 PRO 360 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 1x8vA1 PRO 360 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 1x8vA1 PRO 360 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.95 1x8vA1 PRO 360 HG3 -0.04 0.07 -0.02 -0.04 2.03 2.00 1x8vA1 PRO 360 HD2 -0.01 0.05 0.09 -0.04 3.68 3.76 1x8vA1 PRO 360 HD3 -0.07 0.28 -0.24 -0.04 3.65 3.58 1x8vA1 ASP 361 H -0.01 0.06 0.20 -0.55 8.40 8.11 1x8vA1 ASP 361 HA -0.01 -0.05 0.38 -0.75 4.63 4.20 1x8vA1 ASP 361 HB2 -0.00 0.22 0.10 -0.04 2.71 2.99 1x8vA1 ASP 361 HB3 0.02 -0.09 0.15 -0.04 2.70 2.74 1x8vA1 PRO 362 HA -0.04 0.15 0.30 -0.51 4.44 4.34 1x8vA1 PRO 362 HB2 -0.23 0.02 0.04 -0.04 2.28 2.06 1x8vA1 PRO 362 HB3 0.01 0.09 -0.12 -0.04 2.02 1.97 1x8vA1 PRO 362 HG2 -0.65 -0.08 0.04 -0.04 2.03 1.31 1x8vA1 PRO 362 HG3 -0.17 0.03 0.04 -0.04 2.03 1.89 1x8vA1 PRO 362 HD2 -0.09 -0.09 0.22 -0.04 3.68 3.68 1x8vA1 PRO 362 HD3 -0.04 0.22 0.20 -0.04 3.65 4.00 1x8vA1 HIS 363 H -0.14 -0.03 -0.34 -0.55 8.41 7.36 1x8vA1 HIS 363 HA -0.02 0.26 0.73 -0.75 4.63 4.85 1x8vA1 HIS 363 HB2 0.02 -0.07 -0.01 -0.04 3.26 3.17 1x8vA1 HIS 363 HB3 0.01 -0.01 0.11 -0.04 3.20 3.27 1x8vA1 HIS 363 HD2 0.01 -0.05 -0.00 -0.04 6.97 6.88 1x8vA1 HIS 363 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 1x8vA1 ASP 364 H 0.04 0.46 -0.22 -0.55 8.40 8.12 1x8vA1 ASP 364 HA 0.13 0.10 0.79 -0.75 4.63 4.90 1x8vA1 ASP 364 HB2 0.03 0.19 0.06 -0.04 2.71 2.95 1x8vA1 ASP 364 HB3 0.06 -0.02 -0.07 -0.04 2.70 2.62 1x8vA1 PHE 365 H 0.18 0.11 0.11 -0.55 8.34 8.19 1x8vA1 PHE 365 HA -0.06 0.13 0.52 -0.75 4.62 4.47 1x8vA1 PHE 365 HB2 -0.06 0.08 0.07 -0.04 3.15 3.20 1x8vA1 PHE 365 HB3 -0.67 -0.05 0.20 -0.04 3.06 2.50 1x8vA1 PHE 365 HD2 -0.34 0.02 -0.07 -0.04 7.28 6.85 1x8vA1 PHE 365 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1x8vA1 PHE 365 HZ 0.00 -0.04 -0.04 -0.04 7.32 7.20 1x8vA1 VAL 366 H -0.30 0.31 0.03 -0.55 8.24 7.73 1x8vA1 VAL 366 HA -0.21 0.15 0.84 -0.75 4.13 4.15 1x8vA1 VAL 366 HB -0.15 0.11 0.12 -0.04 2.12 2.16 1x8vA1 VAL 366 HG13 -0.11 -0.07 -0.05 -0.04 0.97 0.70 1x8vA1 VAL 366 HG23 -0.05 0.04 -0.37 -0.04 0.95 0.53 1x8vA1 PRO 367 HA -0.08 0.18 0.42 -0.51 4.44 4.46 1x8vA1 PRO 367 HB2 -0.08 -0.01 -0.06 -0.04 2.28 2.09 1x8vA1 PRO 367 HB3 -0.07 0.02 -0.23 -0.04 2.02 1.69 1x8vA1 PRO 367 HG2 -0.12 0.03 -0.01 -0.04 2.03 1.89 1x8vA1 PRO 367 HG3 -0.86 0.10 -0.03 -0.04 2.03 1.20 1x8vA1 PRO 367 HD2 -0.23 0.09 0.10 -0.04 3.68 3.59 1x8vA1 PRO 367 HD3 -0.98 0.20 -0.31 -0.04 3.65 2.52 1x8vA1 ALA 368 H -0.13 0.16 -0.33 -0.55 8.40 7.56 1x8vA1 ALA 368 HA -0.06 0.02 0.37 -0.75 4.34 3.91 1x8vA1 ALA 368 HB3 -0.07 0.03 0.02 -0.04 1.41 1.36 1x8vA1 ARG 369 H -0.26 0.46 -0.59 -0.55 8.46 7.51 1x8vA1 ARG 369 HA -0.26 0.05 0.35 -0.75 4.34 3.72 1x8vA1 ARG 369 HB2 -0.38 0.30 0.17 -0.04 1.90 1.95 1x8vA1 ARG 369 HB3 -1.20 -0.03 -0.01 -0.04 1.80 0.52 1x8vA1 ARG 369 HG2 -0.41 -0.14 0.01 -0.04 1.67 1.08 1x8vA1 ARG 369 HG3 -0.20 0.03 0.04 -0.04 1.67 1.50 1x8vA1 ARG 369 HD2 -0.45 -0.05 -0.06 -0.04 3.22 2.61 1x8vA1 ARG 369 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1x8vA1 TYR 370 H -0.22 0.51 -0.35 -0.55 8.29 7.69 1x8vA1 TYR 370 HA -0.15 -0.01 0.89 -0.75 4.56 4.53 1x8vA1 TYR 370 HB2 -0.12 0.08 0.07 -0.04 3.06 3.05 1x8vA1 TYR 370 HB3 -0.18 -0.04 0.11 -0.04 2.98 2.84 1x8vA1 TYR 370 HD2 -0.27 -0.04 0.03 -0.04 7.15 6.83 1x8vA1 TYR 370 HE2 -0.40 0.02 -0.16 -0.04 6.85 6.26 1x8vA1 GLU 371 H -0.06 0.37 -0.15 -0.55 8.60 8.21 1x8vA1 GLU 371 HA -0.01 0.05 0.48 -0.75 4.29 4.05 1x8vA1 GLU 371 HB2 -0.05 0.19 0.16 -0.04 2.09 2.36 1x8vA1 GLU 371 HB3 -0.03 -0.03 0.10 -0.04 1.99 1.99 1x8vA1 GLU 371 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1x8vA1 GLU 371 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 1x8vA1 GLN 372 H -0.02 0.08 0.15 -0.55 8.47 8.13 1x8vA1 GLN 372 HA -0.03 0.09 0.30 -0.75 4.36 3.96 1x8vA1 GLN 372 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.21 1x8vA1 GLN 372 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1x8vA1 GLN 372 HG2 -0.03 0.02 0.05 -0.04 2.40 2.40 1x8vA1 GLN 372 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 1x8vA1 GLN 372 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.84 1x8vA1 GLN 372 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 1x8vA1 PRO 373 HA -0.03 0.11 0.50 -0.51 4.44 4.51 1x8vA1 PRO 373 HB2 -0.04 0.04 -0.06 -0.04 2.28 2.18 1x8vA1 PRO 373 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1x8vA1 PRO 373 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 1x8vA1 PRO 373 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.98 1x8vA1 PRO 373 HD2 -0.03 0.07 -0.16 -0.04 3.68 3.51 1x8vA1 PRO 373 HD3 -0.03 -0.01 0.05 -0.04 3.65 3.62 1x8vA1 ARG 374 H -0.06 0.30 -0.29 -0.55 8.46 7.86 1x8vA1 ARG 374 HA -0.07 0.19 0.90 -0.75 4.34 4.61 1x8vA1 ARG 374 HB2 -0.11 0.04 0.03 -0.04 1.90 1.81 1x8vA1 ARG 374 HB3 -0.12 0.01 0.01 -0.04 1.80 1.67 1x8vA1 ARG 374 HG2 -0.07 0.03 -0.13 -0.04 1.67 1.46 1x8vA1 ARG 374 HG3 -0.06 -0.12 -0.17 -0.04 1.67 1.27 1x8vA1 ARG 374 HD2 -0.07 -0.06 -0.10 -0.04 3.22 2.95 1x8vA1 ARG 374 HD3 -0.10 0.14 -0.16 -0.04 3.22 3.06 1x8vA1 GLN 375 H -0.08 0.37 -0.06 -0.55 8.47 8.15 1x8vA1 GLN 375 HA -0.07 -0.03 0.38 -0.75 4.36 3.89 1x8vA1 GLN 375 HB2 -0.07 0.13 -0.13 -0.04 2.15 2.04 1x8vA1 GLN 375 HB3 -0.08 -0.18 0.14 -0.04 2.02 1.86 1x8vA1 GLN 375 HG2 -0.05 0.01 -0.11 -0.04 2.40 2.20 1x8vA1 GLN 375 HG3 -0.05 0.13 -0.25 -0.04 2.39 2.17 1x8vA1 GLN 375 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.83 1x8vA1 GLN 375 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 1x8vA1 GLU 376 H -0.21 0.65 0.05 -0.55 8.60 8.55 1x8vA1 GLU 376 HA -0.08 0.09 0.36 -0.75 4.29 3.91 1x8vA1 GLU 376 HB2 -0.23 -0.04 0.02 -0.04 2.09 1.80 1x8vA1 GLU 376 HB3 0.10 0.06 0.07 -0.04 1.99 2.18 1x8vA1 GLU 376 HG2 -0.10 0.02 0.03 -0.04 2.34 2.26 1x8vA1 GLU 376 HG3 -0.16 0.05 0.03 -0.04 2.34 2.23 1x8vA1 ASP 377 H -0.14 0.02 -0.40 -0.55 8.40 7.33 1x8vA1 ASP 377 HA -0.64 0.16 0.48 -0.75 4.63 3.87 1x8vA1 ASP 377 HB2 -1.80 0.06 -0.04 -0.04 2.71 0.90 1x8vA1 ASP 377 HB3 -1.73 0.01 -0.01 -0.04 2.70 0.93 1x8vA1 LEU 378 H -0.18 0.14 -0.13 -0.55 8.37 7.65 1x8vA1 LEU 378 HA -0.12 0.11 0.43 -0.75 4.35 4.01 1x8vA1 LEU 378 HB2 -0.10 0.13 0.07 -0.04 1.64 1.70 1x8vA1 LEU 378 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.51 1x8vA1 LEU 378 HG -0.15 -0.07 0.02 -0.04 1.64 1.39 1x8vA1 LEU 378 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 1x8vA1 LEU 378 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.62 1x8vA1 LEU 379 H -0.09 0.45 -0.10 -0.55 8.37 8.09 1x8vA1 LEU 379 HA -0.06 0.03 0.48 -0.75 4.35 4.04 1x8vA1 LEU 379 HB2 -0.07 0.06 0.08 -0.04 1.64 1.67 1x8vA1 LEU 379 HB3 -0.07 0.07 0.08 -0.04 1.64 1.67 1x8vA1 LEU 379 HG -0.07 -0.04 -0.19 -0.04 1.64 1.30 1x8vA1 LEU 379 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.90 1x8vA1 LEU 379 HD23 -0.07 0.02 0.00 -0.04 0.89 0.80 1x8vA1 ASN 380 H -0.01 0.37 -0.43 -0.55 8.53 7.91 1x8vA1 ASN 380 HA -0.00 0.07 0.76 -0.75 4.76 4.83 1x8vA1 ASN 380 HB2 0.21 0.27 0.19 -0.04 2.88 3.50 1x8vA1 ASN 380 HB3 0.10 -0.23 0.12 -0.04 2.79 2.74 1x8vA1 ASN 380 HD21 -0.32 0.14 0.07 -0.04 7.03 6.88 1x8vA1 ASN 380 HD22 -0.08 0.37 0.14 -0.04 7.74 8.13 1x8vA1 ARG 381 H -0.14 0.32 -0.35 -0.55 8.46 7.74 1x8vA1 ARG 381 HA -0.17 0.20 0.27 -0.75 4.34 3.89 1x8vA1 ARG 381 HB2 -0.85 -0.04 0.04 -0.04 1.90 1.02 1x8vA1 ARG 381 HB3 -0.35 0.15 0.08 -0.04 1.80 1.64 1x8vA1 ARG 381 HG2 -0.35 -0.01 0.05 -0.04 1.67 1.31 1x8vA1 ARG 381 HG3 -1.75 -0.04 -0.12 -0.04 1.67 -0.29 1x8vA1 ARG 381 HD2 -0.20 0.08 0.02 -0.04 3.22 3.08 1x8vA1 ARG 381 HD3 -0.11 -0.05 -0.01 -0.04 3.22 3.00 1x8vA1 TRP 382 H 0.04 0.00 -0.37 -0.55 7.97 7.10 1x8vA1 TRP 382 HA 0.09 0.29 0.82 -0.75 4.62 5.07 1x8vA1 TRP 382 HB2 0.13 -0.10 -0.02 -0.04 3.23 3.20 1x8vA1 TRP 382 HB3 0.20 -0.03 -0.03 -0.04 3.23 3.34 1x8vA1 TRP 382 HD1 0.09 -0.03 -0.06 -0.04 7.22 7.18 1x8vA1 TRP 382 HE1 0.07 0.00 -0.05 -0.04 10.20 10.18 1x8vA1 TRP 382 HE3 0.14 0.05 -0.15 -0.04 7.59 7.59 1x8vA1 TRP 382 HZ2 0.06 -0.01 -0.05 -0.04 7.44 7.41 1x8vA1 TRP 382 HZ3 0.10 -0.07 -0.15 -0.04 7.13 6.97 1x8vA1 TRP 382 HH2 0.07 -0.02 -0.06 -0.04 7.19 7.14 1x8vA1 THR 383 H 0.25 0.27 -0.20 -0.55 8.28 8.05 1x8vA1 THR 383 HA 0.28 0.19 0.90 -0.75 4.39 5.01 1x8vA1 THR 383 HB 0.34 0.20 0.04 -0.04 4.32 4.85 1x8vA1 THR 383 HG23 0.21 -0.07 -0.23 -0.04 1.22 1.09 1x8vA1 TRP 384 H 0.41 0.54 0.01 -0.55 7.97 8.39 1x8vA1 TRP 384 HA 0.08 0.13 0.67 -0.75 4.62 4.74 1x8vA1 TRP 384 HB2 0.36 0.04 0.13 -0.04 3.23 3.72 1x8vA1 TRP 384 HB3 0.10 0.11 0.24 -0.04 3.23 3.64 1x8vA1 TRP 384 HD1 -0.21 0.09 -0.05 -0.04 7.22 7.01 1x8vA1 TRP 384 HE1 0.03 0.04 -0.08 -0.04 10.20 10.16 1x8vA1 TRP 384 HE3 0.02 0.09 -0.02 -0.04 7.59 7.63 1x8vA1 TRP 384 HZ2 -0.34 0.07 0.02 -0.04 7.44 7.16 1x8vA1 TRP 384 HZ3 0.11 -0.03 -0.08 -0.04 7.13 7.10 1x8vA1 TRP 384 HH2 -0.03 -0.04 -0.06 -0.04 7.19 7.02 1x8vA1 ILE 385 H -0.24 0.26 -0.19 -0.55 8.25 7.54 1x8vA1 ILE 385 HA -0.16 0.34 0.99 -0.75 4.18 4.60 1x8vA1 ILE 385 HB -0.08 -0.14 -0.00 -0.04 1.89 1.63 1x8vA1 ILE 385 HG12 0.05 0.15 -0.27 -0.04 1.49 1.38 1x8vA1 ILE 385 HG13 -0.03 -0.01 -0.12 -0.04 1.21 1.01 1x8vA1 ILE 385 HG23 -0.00 0.01 -0.65 -0.04 0.93 0.25 1x8vA1 ILE 385 HD13 0.30 -0.00 -0.25 -0.04 0.88 0.89 1x8vA1 PRO 386 HA -0.37 0.12 0.45 -0.51 4.44 4.13 1x8vA1 PRO 386 HB2 -0.79 -0.02 -0.05 -0.04 2.28 1.37 1x8vA1 PRO 386 HB3 -0.67 0.30 -0.07 -0.04 2.02 1.54 1x8vA1 PRO 386 HG2 -1.11 -0.04 -0.07 -0.04 2.03 0.78 1x8vA1 PRO 386 HG3 -1.68 0.05 -0.13 -0.04 2.03 0.23 1x8vA1 PRO 386 HD2 -1.43 0.24 -0.36 -0.04 3.68 2.08 1x8vA1 PRO 386 HD3 -1.54 0.14 -0.10 -0.04 3.65 2.11 1x8vA1 PHE 387 H -0.19 0.19 -0.33 -0.55 8.34 7.45 1x8vA1 PHE 387 HA -0.04 0.15 0.75 -0.75 4.62 4.72 1x8vA1 PHE 387 HB2 -0.02 0.11 -0.03 -0.04 3.15 3.18 1x8vA1 PHE 387 HB3 0.00 -0.11 0.14 -0.04 3.06 3.05 1x8vA1 PHE 387 HD2 0.04 0.02 -0.05 -0.04 7.28 7.25 1x8vA1 PHE 387 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.30 1x8vA1 PHE 387 HZ 0.02 0.00 -0.10 -0.04 7.32 7.20 1x8vA1 GLY 388 H -0.04 0.44 -0.47 -0.55 8.43 7.81 1x8vA1 GLY 388 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1x8vA1 GLY 388 HA3 0.15 0.06 0.48 -0.51 4.01 4.19 1x8vA1 ALA 389 H -0.08 0.29 0.11 -0.55 8.40 8.17 1x8vA1 ALA 389 HA -0.05 0.10 0.42 -0.75 4.34 4.06 1x8vA1 ALA 389 HB3 -0.39 0.04 -0.10 -0.04 1.41 0.91 1x8vA1 GLY 390 H 0.16 0.13 0.09 -0.55 8.43 8.26 1x8vA1 GLY 390 HA2 0.25 0.01 0.29 -0.51 4.01 4.05 1x8vA1 GLY 390 HA3 0.30 0.34 0.42 -0.51 4.01 4.56 1x8vA1 ARG 391 H 0.07 0.38 0.24 -0.55 8.46 8.60 1x8vA1 ARG 391 HA -0.02 0.03 0.39 -0.75 4.34 3.98 1x8vA1 ARG 391 HB2 -0.07 0.12 0.16 -0.04 1.90 2.07 1x8vA1 ARG 391 HB3 -0.31 0.02 0.03 -0.04 1.80 1.50 1x8vA1 ARG 391 HG2 -0.06 -0.01 0.08 -0.04 1.67 1.63 1x8vA1 ARG 391 HG3 -0.12 -0.08 0.06 -0.04 1.67 1.50 1x8vA1 ARG 391 HD2 -0.14 0.06 0.16 -0.04 3.22 3.25 1x8vA1 ARG 391 HD3 -0.09 -0.04 0.06 -0.04 3.22 3.10 1x8vA1 HIS 392 H 0.16 0.23 -0.13 -0.55 8.41 8.12 1x8vA1 HIS 392 HA 0.08 0.16 0.78 -0.75 4.63 4.90 1x8vA1 HIS 392 HB2 0.15 0.06 0.05 -0.04 3.26 3.48 1x8vA1 HIS 392 HB3 0.14 -0.03 0.13 -0.04 3.20 3.39 1x8vA1 HIS 392 HD2 -0.06 0.14 -0.00 -0.04 6.97 7.01 1x8vA1 HIS 392 HE1 0.03 -0.07 0.03 -0.04 7.75 7.70 1x8vA1 ARG 393 H 0.13 0.35 -0.61 -0.55 8.46 7.77 1x8vA1 ARG 393 HA 0.14 0.05 0.26 -0.75 4.34 4.03 1x8vA1 ARG 393 HB2 0.07 -0.10 -0.22 -0.04 1.90 1.61 1x8vA1 ARG 393 HB3 0.05 -0.01 -0.13 -0.04 1.80 1.67 1x8vA1 ARG 393 HG2 0.03 0.02 -0.23 -0.04 1.67 1.45 1x8vA1 ARG 393 HG3 0.07 0.15 -0.38 -0.04 1.67 1.47 1x8vA1 ARG 393 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.03 1x8vA1 ARG 393 HD3 0.00 -0.04 -0.11 -0.04 3.22 3.03 1x8vA1 CYS 394 H 0.15 0.64 0.24 -0.55 8.50 8.97 1x8vA1 CYS 394 HA 0.09 0.00 0.38 -0.75 4.58 4.30 1x8vA1 CYS 394 HB2 0.23 0.14 0.17 -0.04 2.97 3.47 1x8vA1 CYS 394 HB3 0.11 -0.03 0.16 -0.04 2.97 3.18 1x8vA1 VAL 395 H 0.02 0.15 0.18 -0.55 8.24 8.03 1x8vA1 VAL 395 HA -0.01 0.19 0.53 -0.75 4.13 4.08 1x8vA1 VAL 395 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1x8vA1 VAL 395 HG13 0.03 0.03 0.02 -0.04 0.97 1.01 1x8vA1 VAL 395 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 1x8vA1 GLY 396 H -0.01 0.09 -0.23 -0.55 8.43 7.74 1x8vA1 GLY 396 HA2 0.01 0.22 0.69 -0.51 4.01 4.42 1x8vA1 GLY 396 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1x8vA1 ALA 397 H -0.11 0.38 -0.52 -0.55 8.40 7.60 1x8vA1 ALA 397 HA -0.35 0.04 0.26 -0.75 4.34 3.54 1x8vA1 ALA 397 HB3 -0.68 0.04 0.01 -0.04 1.41 0.73 1x8vA1 ALA 398 H -0.08 0.21 -0.17 -0.55 8.40 7.81 1x8vA1 ALA 398 HA -0.06 0.07 0.38 -0.75 4.34 3.97 1x8vA1 ALA 398 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1x8vA1 PHE 399 H 0.16 0.13 -0.32 -0.55 8.34 7.75 1x8vA1 PHE 399 HA 0.02 0.05 0.38 -0.75 4.62 4.32 1x8vA1 PHE 399 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 1x8vA1 PHE 399 HB3 -0.01 0.12 0.10 -0.04 3.06 3.23 1x8vA1 PHE 399 HD2 0.02 0.03 -0.15 -0.04 7.28 7.14 1x8vA1 PHE 399 HE2 -0.24 0.00 -0.09 -0.04 7.38 7.01 1x8vA1 PHE 399 HZ -0.14 0.01 -0.11 -0.04 7.32 7.03 1x8vA1 ALA 400 H 0.16 0.63 -0.13 -0.55 8.40 8.51 1x8vA1 ALA 400 HA 0.07 0.00 0.36 -0.75 4.34 4.02 1x8vA1 ALA 400 HB3 0.18 0.02 0.01 -0.04 1.41 1.59 1x8vA1 ILE 401 H 0.01 0.56 -0.14 -0.55 8.25 8.13 1x8vA1 ILE 401 HA 0.06 0.01 0.43 -0.75 4.18 3.93 1x8vA1 ILE 401 HB -0.01 0.09 0.11 -0.04 1.89 2.04 1x8vA1 ILE 401 HG12 0.16 -0.04 -0.04 -0.04 1.49 1.53 1x8vA1 ILE 401 HG13 0.11 0.07 0.01 -0.04 1.21 1.35 1x8vA1 ILE 401 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1x8vA1 ILE 401 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1x8vA1 MET 402 H -0.06 0.56 -0.13 -0.55 8.47 8.30 1x8vA1 MET 402 HA -0.03 0.20 0.47 -0.75 4.52 4.40 1x8vA1 MET 402 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 1x8vA1 MET 402 HB3 -0.16 0.09 0.16 -0.04 2.03 2.08 1x8vA1 MET 402 HG2 -0.04 -0.01 -0.12 -0.04 2.63 2.43 1x8vA1 MET 402 HG3 -0.04 -0.04 -0.12 -0.04 2.56 2.32 1x8vA1 MET 402 HE3 -0.35 0.02 -0.08 -0.04 2.10 1.65 1x8vA1 GLN 403 H -0.22 0.58 -0.26 -0.55 8.47 8.02 1x8vA1 GLN 403 HA -0.16 -0.03 0.39 -0.75 4.36 3.80 1x8vA1 GLN 403 HB2 -0.55 0.04 0.04 -0.04 2.15 1.65 1x8vA1 GLN 403 HB3 -0.15 0.13 0.13 -0.04 2.02 2.09 1x8vA1 GLN 403 HG2 -0.03 -0.01 -0.25 -0.04 2.40 2.08 1x8vA1 GLN 403 HG3 -0.09 -0.08 -0.00 -0.04 2.39 2.17 1x8vA1 GLN 403 HE21 0.17 0.02 -0.03 -0.04 6.97 7.08 1x8vA1 GLN 403 HE22 0.04 0.05 -0.02 -0.04 7.69 7.71 1x8vA1 ILE 404 H 0.01 0.53 -0.15 -0.55 8.25 8.09 1x8vA1 ILE 404 HA 0.18 -0.01 0.44 -0.75 4.18 4.03 1x8vA1 ILE 404 HB 0.05 0.14 0.13 -0.04 1.89 2.17 1x8vA1 ILE 404 HG12 0.05 0.18 0.06 -0.04 1.49 1.74 1x8vA1 ILE 404 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 1x8vA1 ILE 404 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.75 1x8vA1 ILE 404 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.81 1x8vA1 LYS 405 H 0.05 0.58 -0.20 -0.55 8.42 8.29 1x8vA1 LYS 405 HA 0.12 -0.04 0.35 -0.75 4.32 4.00 1x8vA1 LYS 405 HB2 0.04 0.20 0.22 -0.04 1.87 2.29 1x8vA1 LYS 405 HB3 0.09 -0.06 -0.01 -0.04 1.79 1.76 1x8vA1 LYS 405 HG2 0.05 -0.14 -0.01 -0.04 1.46 1.31 1x8vA1 LYS 405 HG3 0.03 0.11 0.03 -0.04 1.46 1.59 1x8vA1 LYS 405 HD2 0.01 0.19 -0.03 -0.04 1.69 1.82 1x8vA1 LYS 405 HD3 0.03 0.08 -0.01 -0.04 1.68 1.73 1x8vA1 LYS 405 HE2 0.01 -0.18 -0.05 -0.04 2.99 2.72 1x8vA1 LYS 405 HE3 0.00 -0.06 -0.11 -0.04 2.99 2.78 1x8vA1 ALA 406 H 0.04 0.64 -0.12 -0.55 8.40 8.41 1x8vA1 ALA 406 HA 0.09 -0.01 0.44 -0.75 4.34 4.11 1x8vA1 ALA 406 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1x8vA1 ILE 407 H 0.04 0.72 -0.08 -0.55 8.25 8.39 1x8vA1 ILE 407 HA -0.04 0.00 0.37 -0.75 4.18 3.76 1x8vA1 ILE 407 HB 0.01 0.10 0.18 -0.04 1.89 2.13 1x8vA1 ILE 407 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.36 1x8vA1 ILE 407 HG13 -0.01 0.18 0.08 -0.04 1.21 1.42 1x8vA1 ILE 407 HG23 -0.28 -0.03 -0.17 -0.04 0.93 0.41 1x8vA1 ILE 407 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1x8vA1 PHE 408 H 0.27 0.68 -0.08 -0.55 8.34 8.66 1x8vA1 PHE 408 HA 0.07 -0.03 0.51 -0.75 4.62 4.43 1x8vA1 PHE 408 HB2 0.03 0.16 0.07 -0.04 3.15 3.37 1x8vA1 PHE 408 HB3 0.04 -0.05 0.03 -0.04 3.06 3.04 1x8vA1 PHE 408 HD2 -0.02 0.16 0.05 -0.04 7.28 7.42 1x8vA1 PHE 408 HE2 -0.15 -0.03 -0.02 -0.04 7.38 7.14 1x8vA1 PHE 408 HZ -0.24 0.23 0.06 -0.04 7.32 7.33 1x8vA1 SER 409 H 0.13 0.41 -0.44 -0.55 8.46 8.01 1x8vA1 SER 409 HA 0.08 0.00 0.39 -0.75 4.49 4.21 1x8vA1 SER 409 HB2 0.08 0.11 0.15 -0.04 3.95 4.25 1x8vA1 SER 409 HB3 -0.12 -0.09 0.00 -0.04 3.93 3.68 1x8vA1 VAL 410 H 0.00 0.35 -0.31 -0.55 8.24 7.73 1x8vA1 VAL 410 HA -0.06 0.09 0.60 -0.75 4.13 4.00 1x8vA1 VAL 410 HB -0.04 0.09 0.20 -0.04 2.12 2.33 1x8vA1 VAL 410 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 1x8vA1 VAL 410 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 1x8vA1 LEU 411 H -0.02 0.58 0.14 -0.55 8.37 8.52 1x8vA1 LEU 411 HA 0.14 0.02 0.30 -0.75 4.35 4.05 1x8vA1 LEU 411 HB2 -0.09 -0.02 0.10 -0.04 1.64 1.59 1x8vA1 LEU 411 HB3 0.21 -0.01 -0.08 -0.04 1.64 1.72 1x8vA1 LEU 411 HG -0.11 0.14 0.04 -0.04 1.64 1.67 1x8vA1 LEU 411 HD13 -0.24 -0.02 -0.11 -0.04 0.93 0.53 1x8vA1 LEU 411 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1x8vA1 LEU 412 H 0.19 0.47 -0.13 -0.55 8.37 8.35 1x8vA1 LEU 412 HA 0.42 0.20 0.49 -0.75 4.35 4.71 1x8vA1 LEU 412 HB2 0.23 0.14 0.02 -0.04 1.64 1.99 1x8vA1 LEU 412 HB3 0.33 -0.06 0.07 -0.04 1.64 1.95 1x8vA1 LEU 412 HG 0.41 -0.01 0.09 -0.04 1.64 2.09 1x8vA1 LEU 412 HD13 0.22 -0.02 -0.04 -0.04 0.93 1.04 1x8vA1 LEU 412 HD23 0.38 -0.01 -0.07 -0.04 0.89 1.14 1x8vA1 ARG 413 H 0.08 0.27 -0.43 -0.55 8.46 7.83 1x8vA1 ARG 413 HA 0.05 0.10 0.73 -0.75 4.34 4.47 1x8vA1 ARG 413 HB2 -0.06 0.16 0.13 -0.04 1.90 2.09 1x8vA1 ARG 413 HB3 -0.05 -0.07 0.04 -0.04 1.80 1.68 1x8vA1 ARG 413 HG2 0.01 -0.06 -0.06 -0.04 1.67 1.51 1x8vA1 ARG 413 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.60 1x8vA1 ARG 413 HD2 -0.12 -0.04 -0.03 -0.04 3.22 2.99 1x8vA1 ARG 413 HD3 -0.16 -0.05 -0.09 -0.04 3.22 2.89 1x8vA1 GLU 414 H 0.07 0.32 -0.11 -0.55 8.60 8.34 1x8vA1 GLU 414 HA -0.12 0.11 0.72 -0.75 4.29 4.25 1x8vA1 GLU 414 HB2 0.16 0.04 0.08 -0.04 2.09 2.32 1x8vA1 GLU 414 HB3 -0.15 -0.06 -0.00 -0.04 1.99 1.74 1x8vA1 GLU 414 HG2 -0.02 0.15 0.03 -0.04 2.34 2.47 1x8vA1 GLU 414 HG3 -0.01 -0.09 -0.05 -0.04 2.34 2.15 1x8vA1 TYR 415 H 0.22 0.65 0.15 -0.55 8.29 8.76 1x8vA1 TYR 415 HA -0.03 0.15 1.02 -0.75 4.56 4.94 1x8vA1 TYR 415 HB2 -0.06 0.02 -0.04 -0.04 3.06 2.94 1x8vA1 TYR 415 HB3 -0.45 -0.03 -0.07 -0.04 2.98 2.39 1x8vA1 TYR 415 HD2 0.06 -0.08 -0.33 -0.04 7.15 6.77 1x8vA1 TYR 415 HE2 0.09 0.09 -0.17 -0.04 6.85 6.81 1x8vA1 GLU 416 H -0.01 0.64 0.31 -0.55 8.60 9.00 1x8vA1 GLU 416 HA 0.19 0.14 0.84 -0.75 4.29 4.70 1x8vA1 GLU 416 HB2 -0.01 0.06 0.07 -0.04 2.09 2.18 1x8vA1 GLU 416 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 1x8vA1 GLU 416 HG2 0.01 0.06 -0.03 -0.04 2.34 2.33 1x8vA1 GLU 416 HG3 -0.00 0.01 -0.18 -0.04 2.34 2.12 1x8vA1 PHE 417 H 0.55 0.17 0.15 -0.55 8.34 8.66 1x8vA1 PHE 417 HA 0.13 0.40 1.17 -0.75 4.62 5.57 1x8vA1 PHE 417 HB2 0.18 -0.04 0.00 -0.04 3.15 3.25 1x8vA1 PHE 417 HB3 0.08 -0.00 -0.03 -0.04 3.06 3.07 1x8vA1 PHE 417 HD2 0.15 0.02 -0.18 -0.04 7.28 7.23 1x8vA1 PHE 417 HE2 0.09 0.05 -0.28 -0.04 7.38 7.21 1x8vA1 PHE 417 HZ 0.24 -0.01 -0.15 -0.04 7.32 7.35 1x8vA1 GLU 418 H 0.16 0.61 0.33 -0.55 8.60 9.16 1x8vA1 GLU 418 HA 0.14 0.14 0.79 -0.75 4.29 4.60 1x8vA1 GLU 418 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.03 1x8vA1 GLU 418 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 1x8vA1 GLU 418 HG2 0.07 0.03 0.01 -0.04 2.34 2.41 1x8vA1 GLU 418 HG3 0.08 -0.01 -0.60 -0.04 2.34 1.76 1x8vA1 MET 419 H 0.07 0.17 0.18 -0.55 8.47 8.34 1x8vA1 MET 419 HA 0.13 0.09 0.69 -0.75 4.52 4.67 1x8vA1 MET 419 HB2 0.09 -0.01 0.16 -0.04 2.15 2.36 1x8vA1 MET 419 HB3 0.25 0.14 0.10 -0.04 2.03 2.47 1x8vA1 MET 419 HG2 -0.11 0.01 0.02 -0.04 2.63 2.51 1x8vA1 MET 419 HG3 -0.00 -0.06 0.03 -0.04 2.56 2.49 1x8vA1 MET 419 HE3 0.02 0.01 0.01 -0.04 2.10 2.09 1x8vA1 ALA 420 H 0.12 0.52 0.29 -0.55 8.40 8.78 1x8vA1 ALA 420 HA 0.00 0.18 0.78 -0.75 4.34 4.55 1x8vA1 ALA 420 HB3 -0.02 -0.03 -0.11 -0.04 1.41 1.22 1x8vA1 GLN 421 H 0.06 0.22 -0.06 -0.55 8.47 8.15 1x8vA1 GLN 421 HA -0.06 0.14 0.54 -0.75 4.36 4.23 1x8vA1 GLN 421 HB2 -0.19 0.05 0.10 -0.04 2.15 2.06 1x8vA1 GLN 421 HB3 -0.14 0.00 -0.10 -0.04 2.02 1.73 1x8vA1 GLN 421 HG2 -0.34 -0.03 -0.04 -0.04 2.40 1.94 1x8vA1 GLN 421 HG3 -0.80 0.15 -0.23 -0.04 2.39 1.46 1x8vA1 GLN 421 HE21 -0.39 0.36 -0.13 -0.04 6.97 6.77 1x8vA1 GLN 421 HE22 -0.75 -0.02 -0.32 -0.04 7.69 6.57 1x8vA1 PRO 422 HA 0.02 0.14 0.45 -0.51 4.44 4.54 1x8vA1 PRO 422 HB2 -0.03 -0.05 0.06 -0.04 2.28 2.23 1x8vA1 PRO 422 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1x8vA1 PRO 422 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 1x8vA1 PRO 422 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1x8vA1 PRO 422 HD2 -0.10 0.11 0.17 -0.04 3.68 3.81 1x8vA1 PRO 422 HD3 -0.06 0.15 0.19 -0.04 3.65 3.89 1x8vA1 PRO 423 HA 0.27 0.10 0.46 -0.51 4.44 4.76 1x8vA1 PRO 423 HB2 0.05 0.00 0.11 -0.04 2.28 2.40 1x8vA1 PRO 423 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 1x8vA1 PRO 423 HG2 0.02 0.05 0.14 -0.04 2.03 2.20 1x8vA1 PRO 423 HG3 0.06 0.08 0.14 -0.04 2.03 2.26 1x8vA1 PRO 423 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1x8vA1 PRO 423 HD3 0.05 0.15 0.24 -0.04 3.65 4.04 1x8vA1 GLU 424 H 0.07 0.06 -0.20 -0.55 8.60 7.98 1x8vA1 GLU 424 HA 0.13 0.20 0.54 -0.75 4.29 4.41 1x8vA1 GLU 424 HB2 0.04 -0.03 -0.02 -0.04 2.09 2.04 1x8vA1 GLU 424 HB3 0.06 0.05 0.11 -0.04 1.99 2.17 1x8vA1 GLU 424 HG2 0.04 0.01 0.02 -0.04 2.34 2.38 1x8vA1 GLU 424 HG3 0.06 0.05 -0.01 -0.04 2.34 2.40 1x8vA1 SER 425 H 0.02 0.41 -0.51 -0.55 8.46 7.83 1x8vA1 SER 425 HA -0.01 0.10 0.53 -0.75 4.49 4.36 1x8vA1 SER 425 HB2 -0.13 -0.03 0.07 -0.04 3.95 3.82 1x8vA1 SER 425 HB3 -0.08 -0.13 0.03 -0.04 3.93 3.72 1x8vA1 TYR 426 H 0.18 0.22 -0.25 -0.55 8.29 7.89 1x8vA1 TYR 426 HA -0.07 0.09 0.60 -0.75 4.56 4.42 1x8vA1 TYR 426 HB2 -0.07 0.09 0.09 -0.04 3.06 3.12 1x8vA1 TYR 426 HB3 -0.44 -0.05 0.01 -0.04 2.98 2.46 1x8vA1 TYR 426 HD2 -0.14 0.11 0.08 -0.04 7.15 7.16 1x8vA1 TYR 426 HE2 -0.07 -0.04 -0.18 -0.04 6.85 6.51 1x8vA1 ARG 427 H 0.10 0.27 0.25 -0.55 8.46 8.52 1x8vA1 ARG 427 HA 0.59 0.11 0.50 -0.75 4.34 4.79 1x8vA1 ARG 427 HB2 0.19 -0.05 0.13 -0.04 1.90 2.12 1x8vA1 ARG 427 HB3 0.18 0.18 -0.33 -0.04 1.80 1.78 1x8vA1 ARG 427 HG2 0.06 0.09 -0.12 -0.04 1.67 1.66 1x8vA1 ARG 427 HG3 0.08 -0.05 -0.35 -0.04 1.67 1.32 1x8vA1 ARG 427 HD2 0.08 0.00 -0.02 -0.04 3.22 3.24 1x8vA1 ARG 427 HD3 0.06 0.02 -0.07 -0.04 3.22 3.19 1x8vA1 ASN 428 H 0.24 0.18 0.14 -0.55 8.53 8.55 1x8vA1 ASN 428 HA 0.11 0.04 0.93 -0.75 4.76 5.09 1x8vA1 ASN 428 HB2 -0.27 -0.01 -0.01 -0.04 2.88 2.55 1x8vA1 ASN 428 HB3 -0.41 0.08 -0.14 -0.04 2.79 2.28 1x8vA1 ASN 428 HD21 -0.13 0.06 -0.16 -0.04 7.03 6.76 1x8vA1 ASN 428 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.62 1x8vA1 ASP 429 H -0.09 0.92 0.33 -0.55 8.40 9.01 1x8vA1 ASP 429 HA -0.04 0.10 0.78 -0.75 4.63 4.72 1x8vA1 ASP 429 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 1x8vA1 ASP 429 HB3 -0.03 0.05 0.20 -0.04 2.70 2.89 1x8vA1 HIS 430 H 0.03 0.23 0.10 -0.55 8.41 8.22 1x8vA1 HIS 430 HA -0.06 0.25 0.91 -0.75 4.63 4.97 1x8vA1 HIS 430 HB2 -0.09 0.05 0.03 -0.04 3.26 3.21 1x8vA1 HIS 430 HB3 -0.15 0.01 0.15 -0.04 3.20 3.17 1x8vA1 HIS 430 HD2 -0.02 0.07 -0.04 -0.04 6.97 6.94 1x8vA1 HIS 430 HE1 -0.05 0.10 -0.09 -0.04 7.75 7.67 1x8vA1 SER 431 H -0.02 -0.01 -0.17 -0.55 8.46 7.72 1x8vA1 SER 431 HA -0.04 0.54 0.62 -0.75 4.49 4.85 1x8vA1 SER 431 HB2 -0.02 -0.06 0.16 -0.04 3.95 3.98 1x8vA1 SER 431 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 1x8vA1 LYS 432 H -0.06 0.16 -0.41 -0.55 8.42 7.56 1x8vA1 LYS 432 HA -0.05 0.10 0.78 -0.75 4.32 4.40 1x8vA1 LYS 432 HB2 -0.08 0.24 -0.07 -0.04 1.87 1.93 1x8vA1 LYS 432 HB3 -0.08 -0.09 -0.08 -0.04 1.79 1.49 1x8vA1 LYS 432 HG2 -0.04 -0.14 -0.31 -0.04 1.46 0.93 1x8vA1 LYS 432 HG3 -0.05 0.05 -0.03 -0.04 1.46 1.39 1x8vA1 LYS 432 HD2 -0.01 -0.12 -0.13 -0.04 1.69 1.39 1x8vA1 LYS 432 HD3 -0.03 0.15 -0.13 -0.04 1.68 1.64 1x8vA1 LYS 432 HE2 -0.02 0.21 0.09 -0.04 2.99 3.22 1x8vA1 LYS 432 HE3 -0.03 -0.15 0.03 -0.04 2.99 2.80 1x8vA1 MET 433 H -0.19 0.59 0.12 -0.55 8.47 8.45 1x8vA1 MET 433 HA -0.12 0.05 0.38 -0.75 4.52 4.07 1x8vA1 MET 433 HB2 -1.03 0.02 0.09 -0.04 2.15 1.20 1x8vA1 MET 433 HB3 -0.77 -0.03 0.03 -0.04 2.03 1.22 1x8vA1 MET 433 HG2 -0.15 0.12 -0.02 -0.04 2.63 2.53 1x8vA1 MET 433 HG3 -0.49 -0.08 -0.03 -0.04 2.56 1.92 1x8vA1 MET 433 HE3 0.41 -0.00 -0.01 -0.04 2.10 2.46 1x8vA1 VAL 434 H -0.19 0.05 -0.32 -0.55 8.24 7.24 1x8vA1 VAL 434 HA -0.25 0.11 0.76 -0.75 4.13 4.00 1x8vA1 VAL 434 HB -0.12 0.10 0.11 -0.04 2.12 2.18 1x8vA1 VAL 434 HG13 -0.49 -0.01 -0.15 -0.04 0.97 0.29 1x8vA1 VAL 434 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.87 1x8vA1 VAL 435 H -0.04 0.22 0.12 -0.55 8.24 7.99 1x8vA1 VAL 435 HA -0.06 0.15 0.53 -0.75 4.13 4.00 1x8vA1 VAL 435 HB 0.06 0.10 0.14 -0.04 2.12 2.38 1x8vA1 VAL 435 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 1x8vA1 VAL 435 HG23 0.07 0.01 0.05 -0.04 0.95 1.04 1x8vA1 GLN 436 H -0.05 0.42 0.32 -0.55 8.47 8.62 1x8vA1 GLN 436 HA 0.08 0.12 0.81 -0.75 4.36 4.62 1x8vA1 GLN 436 HB2 0.04 -0.04 0.02 -0.04 2.15 2.13 1x8vA1 GLN 436 HB3 0.13 -0.01 0.03 -0.04 2.02 2.13 1x8vA1 GLN 436 HG2 -0.01 0.12 -0.79 -0.04 2.40 1.68 1x8vA1 GLN 436 HG3 -0.04 -0.02 -0.15 -0.04 2.39 2.15 1x8vA1 GLN 436 HE21 0.15 -0.06 -0.03 -0.04 6.97 6.98 1x8vA1 GLN 436 HE22 -0.15 0.03 -0.12 -0.04 7.69 7.41 1x8vA1 LEU 437 H 0.07 0.10 0.12 -0.55 8.37 8.11 1x8vA1 LEU 437 HA 0.11 0.08 0.52 -0.75 4.35 4.30 1x8vA1 LEU 437 HB2 -0.04 0.01 0.08 -0.04 1.64 1.64 1x8vA1 LEU 437 HB3 -0.01 -0.12 0.05 -0.04 1.64 1.52 1x8vA1 LEU 437 HG -0.08 0.31 -0.03 -0.04 1.64 1.80 1x8vA1 LEU 437 HD13 -0.53 0.01 -0.08 -0.04 0.93 0.29 1x8vA1 LEU 437 HD23 -0.15 -0.06 -0.08 -0.04 0.89 0.56 1x8vA1 ALA 438 H 0.05 0.70 0.46 -0.55 8.40 9.06 1x8vA1 ALA 438 HA 0.02 0.04 0.62 -0.75 4.34 4.26 1x8vA1 ALA 438 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 1x8vA1 GLN 439 H 0.00 0.14 0.16 -0.55 8.47 8.23 1x8vA1 GLN 439 HA -0.03 0.04 0.67 -0.75 4.36 4.29 1x8vA1 GLN 439 HB2 -0.01 0.04 0.07 -0.04 2.15 2.21 1x8vA1 GLN 439 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 1x8vA1 GLN 439 HG2 -0.01 -0.11 -0.13 -0.04 2.40 2.11 1x8vA1 GLN 439 HG3 0.00 0.10 -0.15 -0.04 2.39 2.31 1x8vA1 GLN 439 HE21 -0.03 0.04 -0.03 -0.04 6.97 6.90 1x8vA1 GLN 439 HE22 -0.02 -0.18 -0.03 -0.04 7.69 7.41 1x8vA1 PRO 440 HA -0.04 -0.06 0.38 -0.51 4.44 4.22 1x8vA1 PRO 440 HB2 -0.08 -0.06 0.03 -0.04 2.28 2.14 1x8vA1 PRO 440 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 1x8vA1 PRO 440 HG2 -0.12 0.06 0.03 -0.04 2.03 1.97 1x8vA1 PRO 440 HG3 -0.07 0.04 0.07 -0.04 2.03 2.04 1x8vA1 PRO 440 HD2 -0.06 0.18 0.35 -0.04 3.68 4.11 1x8vA1 PRO 440 HD3 -0.04 0.06 0.18 -0.04 3.65 3.81 1x8vA1 ALA 441 H -0.03 0.06 0.01 -0.55 8.40 7.89 1x8vA1 ALA 441 HA -0.07 0.26 0.62 -0.75 4.34 4.40 1x8vA1 ALA 441 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1x8vA1 ALA 442 H -0.08 0.19 -0.03 -0.55 8.40 7.94 1x8vA1 ALA 442 HA -0.00 0.25 0.77 -0.75 4.34 4.61 1x8vA1 ALA 442 HB3 -0.04 0.02 0.02 -0.04 1.41 1.36 1x8vA1 VAL 443 H -0.01 0.62 0.45 -0.55 8.24 8.74 1x8vA1 VAL 443 HA 0.07 0.11 1.01 -0.75 4.13 4.57 1x8vA1 VAL 443 HB 0.02 -0.08 0.01 -0.04 2.12 2.02 1x8vA1 VAL 443 HG13 0.17 0.04 -0.16 -0.04 0.97 0.99 1x8vA1 VAL 443 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.65 1x8vA1 ARG 444 H 0.03 0.69 0.33 -0.55 8.46 8.96 1x8vA1 ARG 444 HA -0.20 0.21 1.06 -0.75 4.34 4.65 1x8vA1 ARG 444 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.85 1x8vA1 ARG 444 HB3 -0.15 0.08 0.09 -0.04 1.80 1.77 1x8vA1 ARG 444 HG2 -0.12 -0.00 -0.03 -0.04 1.67 1.48 1x8vA1 ARG 444 HG3 -0.05 -0.05 -0.11 -0.04 1.67 1.42 1x8vA1 ARG 444 HD2 -0.10 0.02 -0.02 -0.04 3.22 3.08 1x8vA1 ARG 444 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.04 1x8vA1 TYR 445 H -0.61 0.57 0.39 -0.55 8.29 8.09 1x8vA1 TYR 445 HA -0.32 0.42 1.04 -0.75 4.56 4.94 1x8vA1 TYR 445 HB2 -0.62 0.03 -0.02 -0.04 3.06 2.41 1x8vA1 TYR 445 HB3 -0.59 -0.05 -0.22 -0.04 2.98 2.08 1x8vA1 TYR 445 HD2 -0.51 0.02 -0.44 -0.04 7.15 6.18 1x8vA1 TYR 445 HE2 -0.54 0.12 -0.46 -0.04 6.85 5.92 1x8vA1 ARG 446 H 0.07 0.42 0.31 -0.55 8.46 8.70 1x8vA1 ARG 446 HA 0.14 0.26 0.84 -0.75 4.34 4.82 1x8vA1 ARG 446 HB2 -0.05 -0.01 -0.07 -0.04 1.90 1.73 1x8vA1 ARG 446 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.69 1x8vA1 ARG 446 HG2 -0.00 0.23 -0.08 -0.04 1.67 1.78 1x8vA1 ARG 446 HG3 0.00 0.04 0.14 -0.04 1.67 1.81 1x8vA1 ARG 446 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1x8vA1 ARG 446 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1x8vA1 ARG 447 H 0.12 0.59 0.34 -0.55 8.46 8.96 1x8vA1 ARG 447 HA -0.53 0.13 0.61 -0.75 4.34 3.80 1x8vA1 ARG 447 HB2 -0.05 -0.10 0.23 -0.04 1.90 1.94 1x8vA1 ARG 447 HB3 -0.16 0.11 0.02 -0.04 1.80 1.73 1x8vA1 ARG 447 HG2 -0.72 0.08 0.09 -0.04 1.67 1.08 1x8vA1 ARG 447 HG3 -0.06 0.14 0.08 -0.04 1.67 1.79 1x8vA1 ARG 447 HD2 -0.03 -0.11 -0.01 -0.04 3.22 3.03 1x8vA1 ARG 447 HD3 -0.13 0.03 0.02 -0.04 3.22 3.10 1x8vA1 ARG 448 H -0.22 0.60 0.27 -0.55 8.46 8.56 1x8vA1 ARG 448 HA -0.05 -0.01 0.52 -0.75 4.34 4.04 1x8vA1 ARG 448 HB2 -0.07 0.19 -0.07 -0.04 1.90 1.90 1x8vA1 ARG 448 HB3 -0.03 -0.09 -0.05 -0.04 1.80 1.59 1x8vA1 ARG 448 HG2 -0.01 -0.11 -0.19 -0.04 1.67 1.32 1x8vA1 ARG 448 HG3 -0.01 -0.09 -0.58 -0.04 1.67 0.94 1x8vA1 ARG 448 HD2 0.08 0.11 -0.14 -0.04 3.22 3.24 1x8vA1 ARG 448 HD3 0.03 0.11 -0.36 -0.04 3.22 2.96 1x8vA1 THR 449 H -0.03 0.04 0.05 -0.55 8.28 7.78 1x8vA1 THR 449 HA -0.04 0.20 0.45 -0.75 4.39 4.25 1x8vA1 THR 449 HB -0.03 -0.02 -0.02 -0.04 4.32 4.21 1x8vA1 THR 449 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.17