============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 4 1.000 3.629 82.589 34.608 -99.200 -91.000 PHE 15 1.000 24.831 86.680 26.733 -99.200 -91.000 HIS 25 0.900 15.114 90.407 37.434 -99.200 -91.000 PHE 29 1.000 8.381 85.008 34.605 -99.200 -91.000 TYR 37 0.840 16.771 71.049 22.873 -99.200 -91.000 PHE 54 1.000 24.871 79.877 39.952 -99.200 -91.000 PHE 64 1.000 18.740 72.841 36.103 -99.200 -91.000 PHE 74 1.000 12.137 72.933 23.094 -99.200 -91.000 PHE 79 1.000 6.340 83.320 29.174 -99.200 -91.000 HIS 82 0.900 20.739 81.656 26.015 -99.200 -91.000 TYR 88 0.840 31.323 82.473 21.970 -99.200 -91.000 TYR 100 0.840 38.048 89.015 0.232 -99.200 -91.000 TYR 115 0.840 24.832 84.337 14.688 -99.200 -91.000 TYR 128 0.840 12.851 69.898 18.144 -99.200 -91.000 TYR 131 0.840 7.479 67.281 21.403 -99.200 -91.000 TRP 136 1.040 3.145 84.205 24.169 -99.200 -91.000 TRP6 136 1.020 2.895 85.630 22.311 -99.200 -91.000 TYR 139 0.840 17.771 85.697 25.196 -99.200 -91.000 TYR 186 0.840 14.711 102.555 18.418 -99.200 -91.000 TYR 187 0.840 12.148 106.409 12.703 -99.200 -91.000 HIS 191 0.900 21.933 94.441 16.638 -99.200 -91.000 PHE 192 1.000 20.205 100.585 9.259 -99.200 -91.000 TRP 194 1.040 18.374 107.328 13.349 -99.200 -91.000 TRP6 194 1.020 18.035 105.710 11.672 -99.200 -91.000 TRP 195 1.040 15.830 105.688 21.937 -99.200 -91.000 TRP6 195 1.020 17.825 104.510 21.461 -99.200 -91.000 HIS 212 0.900 26.730 113.325 28.407 -99.200 -91.000 TYR 216 0.840 31.302 115.143 27.477 -99.200 -91.000 TYR 218 0.840 23.784 107.037 22.856 -99.200 -91.000 TRP 224 1.040 39.080 108.017 16.674 -99.200 -91.000 TRP6 224 1.020 38.020 108.107 14.554 -99.200 -91.000 PHE 228 1.000 27.959 101.598 24.645 -99.200 -91.000 TYR 246 0.840 24.908 96.559 17.283 -99.200 -91.000 TYR 249 0.840 29.753 97.806 14.024 -99.200 -91.000 TYR 250 0.840 24.711 98.691 8.967 -99.200 -91.000 PHE 252 1.000 31.001 108.091 10.920 -99.200 -91.000 HIS 263 0.900 42.592 87.878 20.170 -99.200 -91.000 PHE 275 1.000 35.024 84.543 34.245 -99.200 -91.000 PHE 277 1.000 32.560 74.738 27.912 -99.200 -91.000 HIS 298 0.900 22.450 94.648 28.442 -99.200 -91.000 TYR 301 0.840 16.604 91.855 26.816 -99.200 -91.000 TYR 311 0.840 2.302 87.916 36.605 -99.200 -91.000 PHE 329 1.000 11.040 100.542 6.059 -99.200 -91.000 PHE 356 1.000 20.648 110.067 7.233 -99.200 -91.000 TRP 374 1.040 17.790 79.246 5.349 -99.200 -91.000 TRP6 374 1.020 15.718 78.146 5.647 -99.200 -91.000 PHE 379 1.000 26.993 82.435 -5.595 -99.200 -91.000 TRP 383 1.040 27.304 88.800 -6.159 -99.200 -91.000 TRP6 383 1.020 27.375 88.474 -8.497 -99.200 -91.000 PHE 412 1.000 27.754 74.924 11.452 -99.200 -91.000 TRP 413 1.040 25.471 79.524 5.393 -99.200 -91.000 TRP6 413 1.020 26.341 81.016 3.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8xX1 LYS 3 HA -0.02 -0.08 0.16 -0.75 4.32 3.62 1u8xX1 LYS 3 HB2 -0.04 0.05 -0.26 -0.04 1.87 1.58 1u8xX1 LYS 3 HB3 -0.01 -0.00 -0.11 -0.04 1.79 1.64 1u8xX1 LYS 3 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1u8xX1 LYS 3 HG3 -0.03 -0.02 -0.06 -0.04 1.46 1.31 1u8xX1 LYS 3 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1u8xX1 LYS 3 HD3 -0.01 0.06 -0.10 -0.04 1.68 1.59 1u8xX1 LYS 3 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1u8xX1 LYS 3 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1u8xX1 LYS 4 H 0.05 0.05 0.09 -0.55 8.42 8.05 1u8xX1 LYS 4 HA -0.11 0.30 0.32 -0.75 4.32 4.07 1u8xX1 LYS 4 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.79 1u8xX1 LYS 4 HB3 -0.01 0.02 0.05 -0.04 1.79 1.82 1u8xX1 LYS 4 HG2 -0.81 0.03 -0.26 -0.04 1.46 0.38 1u8xX1 LYS 4 HG3 -0.30 -0.03 0.02 -0.04 1.46 1.11 1u8xX1 LYS 4 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 1u8xX1 LYS 4 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1u8xX1 LYS 4 HE2 -0.10 -0.02 -0.00 -0.04 2.99 2.83 1u8xX1 LYS 4 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1u8xX1 SER 5 H -0.28 0.19 0.13 -0.55 8.46 7.95 1u8xX1 SER 5 HA -0.28 0.35 0.83 -0.75 4.49 4.64 1u8xX1 SER 5 HB2 -0.12 -0.06 -0.12 -0.04 3.95 3.60 1u8xX1 SER 5 HB3 -0.10 -0.04 -0.36 -0.04 3.93 3.39 1u8xX1 PHE 6 H -0.11 0.55 0.37 -0.55 8.34 8.59 1u8xX1 PHE 6 HA 0.02 0.13 0.76 -0.75 4.62 4.78 1u8xX1 PHE 6 HB2 -0.35 0.10 0.06 -0.04 3.15 2.92 1u8xX1 PHE 6 HB3 0.21 -0.01 0.01 -0.04 3.06 3.23 1u8xX1 PHE 6 HD2 -0.11 0.08 -0.02 -0.04 7.28 7.19 1u8xX1 PHE 6 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 1u8xX1 PHE 6 HZ -0.12 0.03 -0.09 -0.04 7.32 7.11 1u8xX1 SER 7 H 0.20 0.16 0.26 -0.55 8.46 8.53 1u8xX1 SER 7 HA 0.07 0.20 1.07 -0.75 4.49 5.08 1u8xX1 SER 7 HB2 0.03 -0.03 0.09 -0.04 3.95 4.01 1u8xX1 SER 7 HB3 0.07 -0.15 0.16 -0.04 3.93 3.97 1u8xX1 ILE 8 H 0.09 0.62 0.32 -0.55 8.25 8.72 1u8xX1 ILE 8 HA 0.19 0.27 1.04 -0.75 4.18 4.93 1u8xX1 ILE 8 HB 0.13 0.03 0.12 -0.04 1.89 2.13 1u8xX1 ILE 8 HG12 0.32 0.03 -0.10 -0.04 1.49 1.70 1u8xX1 ILE 8 HG13 0.27 -0.13 -0.64 -0.04 1.21 0.66 1u8xX1 ILE 8 HG23 0.13 -0.01 -0.26 -0.04 0.93 0.75 1u8xX1 ILE 8 HD13 0.22 0.01 -0.13 -0.04 0.88 0.94 1u8xX1 VAL 9 H 0.09 0.65 0.36 -0.55 8.24 8.80 1u8xX1 VAL 9 HA -0.02 0.20 0.96 -0.75 4.13 4.52 1u8xX1 VAL 9 HB -0.14 0.16 -0.05 -0.04 2.12 2.04 1u8xX1 VAL 9 HG13 -0.09 -0.00 -0.06 -0.04 0.97 0.78 1u8xX1 VAL 9 HG23 -0.34 -0.07 -0.38 -0.04 0.95 0.12 1u8xX1 ILE 10 H 0.03 0.71 0.29 -0.55 8.25 8.73 1u8xX1 ILE 10 HA 0.02 0.20 0.86 -0.75 4.18 4.50 1u8xX1 ILE 10 HB 0.09 -0.05 0.19 -0.04 1.89 2.08 1u8xX1 ILE 10 HG12 0.07 0.09 -0.08 -0.04 1.49 1.53 1u8xX1 ILE 10 HG13 0.10 0.05 -0.14 -0.04 1.21 1.18 1u8xX1 ILE 10 HG23 -0.01 -0.04 -0.29 -0.04 0.93 0.54 1u8xX1 ILE 10 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 1u8xX1 ALA 11 H 0.07 0.36 0.11 -0.55 8.40 8.40 1u8xX1 ALA 11 HA 0.26 0.08 0.83 -0.75 4.34 4.77 1u8xX1 ALA 11 HB3 0.32 0.03 0.01 -0.04 1.41 1.73 1u8xX1 GLY 12 H 0.14 0.39 0.30 -0.55 8.43 8.72 1u8xX1 GLY 12 HA2 0.10 -0.12 0.37 -0.51 4.01 3.85 1u8xX1 GLY 12 HA3 0.23 0.23 0.68 -0.51 4.01 4.64 1u8xX1 GLY 13 H 0.06 0.57 0.20 -0.55 8.43 8.72 1u8xX1 GLY 13 HA2 0.17 0.14 0.33 -0.51 4.01 4.14 1u8xX1 GLY 13 HA3 0.08 0.03 0.25 -0.51 4.01 3.85 1u8xX1 GLY 14 H 0.00 0.00 -0.14 -0.55 8.43 7.75 1u8xX1 GLY 14 HA2 -0.01 0.21 0.39 -0.51 4.01 4.10 1u8xX1 GLY 14 HA3 -0.06 -0.14 0.19 -0.51 4.01 3.49 1u8xX1 SER 15 H 0.07 0.29 -0.84 -0.55 8.46 7.43 1u8xX1 SER 15 HA -0.11 0.08 0.63 -0.75 4.49 4.34 1u8xX1 SER 15 HB2 0.03 0.16 0.16 -0.04 3.95 4.26 1u8xX1 SER 15 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1u8xX1 THR 16 H -0.01 0.13 0.20 -0.55 8.28 8.05 1u8xX1 THR 16 HA 0.10 0.25 0.82 -0.75 4.39 4.81 1u8xX1 THR 16 HB 0.18 -0.00 0.19 -0.04 4.32 4.65 1u8xX1 THR 16 HG23 0.15 0.01 -0.03 -0.04 1.22 1.31 1u8xX1 PHE 17 H 0.07 0.03 0.08 -0.55 8.34 7.97 1u8xX1 PHE 17 HA -0.05 0.15 0.76 -0.75 4.62 4.73 1u8xX1 PHE 17 HB2 -0.46 -0.02 0.14 -0.04 3.15 2.76 1u8xX1 PHE 17 HB3 -0.44 0.10 -0.06 -0.04 3.06 2.61 1u8xX1 PHE 17 HD2 -0.16 0.00 -0.07 -0.04 7.28 7.02 1u8xX1 PHE 17 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.32 1u8xX1 PHE 17 HZ 0.05 -0.02 -0.00 -0.04 7.32 7.31 1u8xX1 THR 18 H 0.08 0.07 -0.28 -0.55 8.28 7.60 1u8xX1 THR 18 HA 0.30 0.08 0.11 -0.75 4.39 4.13 1u8xX1 THR 18 HB 0.37 0.03 0.00 -0.04 4.32 4.68 1u8xX1 THR 18 HG23 0.21 0.02 0.08 -0.04 1.22 1.49 1u8xX1 PRO 19 HA 0.20 0.09 0.41 -0.51 4.44 4.63 1u8xX1 PRO 19 HB2 0.10 0.02 -0.02 -0.04 2.28 2.33 1u8xX1 PRO 19 HB3 0.20 0.05 0.02 -0.04 2.02 2.25 1u8xX1 PRO 19 HG2 0.09 0.02 -0.01 -0.04 2.03 2.10 1u8xX1 PRO 19 HG3 0.11 0.08 0.04 -0.04 2.03 2.22 1u8xX1 PRO 19 HD2 0.10 0.09 -0.57 -0.04 3.68 3.25 1u8xX1 PRO 19 HD3 0.12 0.17 -0.05 -0.04 3.65 3.85 1u8xX1 GLY 20 H 0.03 0.15 -0.29 -0.55 8.43 7.77 1u8xX1 GLY 20 HA2 -0.05 0.13 0.43 -0.51 4.01 4.00 1u8xX1 GLY 20 HA3 -0.08 0.01 0.28 -0.51 4.01 3.71 1u8xX1 ILE 21 H 0.06 0.28 -0.31 -0.55 8.25 7.73 1u8xX1 ILE 21 HA 0.03 0.12 0.72 -0.75 4.18 4.30 1u8xX1 ILE 21 HB 0.10 -0.01 0.03 -0.04 1.89 1.97 1u8xX1 ILE 21 HG12 0.21 -0.01 -0.12 -0.04 1.49 1.53 1u8xX1 ILE 21 HG13 0.14 0.09 -0.40 -0.04 1.21 0.99 1u8xX1 ILE 21 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.92 1u8xX1 ILE 21 HD13 0.30 -0.02 -0.12 -0.04 0.88 1.01 1u8xX1 VAL 22 H 0.12 0.56 0.08 -0.55 8.24 8.45 1u8xX1 VAL 22 HA 0.11 0.06 0.47 -0.75 4.13 4.03 1u8xX1 VAL 22 HB 0.17 0.03 0.11 -0.04 2.12 2.39 1u8xX1 VAL 22 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 1u8xX1 VAL 22 HG23 0.18 0.00 -0.03 -0.04 0.95 1.07 1u8xX1 LEU 23 H -0.02 0.42 -0.30 -0.55 8.37 7.93 1u8xX1 LEU 23 HA -0.20 0.01 0.17 -0.75 4.35 3.57 1u8xX1 LEU 23 HB2 -0.17 0.22 0.09 -0.04 1.64 1.74 1u8xX1 LEU 23 HB3 -0.15 -0.07 0.11 -0.04 1.64 1.49 1u8xX1 LEU 23 HG -0.33 -0.08 -0.03 -0.04 1.64 1.16 1u8xX1 LEU 23 HD13 -1.09 -0.01 -0.04 -0.04 0.93 -0.26 1u8xX1 LEU 23 HD23 -0.37 0.04 -0.20 -0.04 0.89 0.32 1u8xX1 LEU 25 HA 0.19 -0.12 0.24 -0.75 4.35 3.91 1u8xX1 LEU 25 HB2 0.10 0.08 0.08 -0.04 1.64 1.86 1u8xX1 LEU 25 HB3 0.13 -0.03 -0.08 -0.04 1.64 1.62 1u8xX1 LEU 25 HG 0.11 0.05 0.03 -0.04 1.64 1.79 1u8xX1 LEU 25 HD13 0.12 -0.04 -0.19 -0.04 0.93 0.78 1u8xX1 LEU 25 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.93 1u8xX1 LEU 26 H 0.02 0.52 -1.18 -0.55 8.37 7.18 1u8xX1 LEU 26 HA 0.04 0.09 0.56 -0.75 4.35 4.28 1u8xX1 LEU 26 HB2 -0.04 0.14 0.10 -0.04 1.64 1.80 1u8xX1 LEU 26 HB3 -0.02 -0.09 -0.06 -0.04 1.64 1.42 1u8xX1 LEU 26 HG 0.01 -0.07 -0.12 -0.04 1.64 1.42 1u8xX1 LEU 26 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 1u8xX1 LEU 26 HD23 0.03 0.06 -0.26 -0.04 0.89 0.68 1u8xX1 ASP 27 H -0.06 0.45 0.26 -0.55 8.40 8.50 1u8xX1 ASP 27 HA -0.08 0.06 0.47 -0.75 4.63 4.32 1u8xX1 ASP 27 HB2 -0.15 0.03 0.08 -0.04 2.71 2.64 1u8xX1 ASP 27 HB3 -0.32 0.02 -0.05 -0.04 2.70 2.31 1u8xX1 HIS 28 H 0.07 0.24 -0.57 -0.55 8.41 7.60 1u8xX1 HIS 28 HA 0.04 0.07 0.56 -0.75 4.63 4.55 1u8xX1 HIS 28 HB2 0.07 0.15 -0.01 -0.04 3.26 3.43 1u8xX1 HIS 28 HB3 0.08 -0.01 0.08 -0.04 3.20 3.31 1u8xX1 HIS 28 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.86 1u8xX1 HIS 28 HE1 0.00 -0.07 -0.11 -0.04 7.75 7.53 1u8xX1 LEU 29 H 0.06 0.30 -0.57 -0.55 8.37 7.62 1u8xX1 LEU 29 HA 0.10 0.33 0.13 -0.75 4.35 4.16 1u8xX1 LEU 29 HB2 0.04 0.30 0.10 -0.04 1.64 2.04 1u8xX1 LEU 29 HB3 0.04 -0.07 -0.12 -0.04 1.64 1.44 1u8xX1 LEU 29 HG 0.02 -0.09 0.04 -0.04 1.64 1.57 1u8xX1 LEU 29 HD13 0.03 0.08 0.08 -0.04 0.93 1.08 1u8xX1 LEU 29 HD23 0.02 -0.00 0.02 -0.04 0.89 0.90 1u8xX1 GLU 30 H 0.07 0.09 -0.27 -0.55 8.60 7.94 1u8xX1 GLU 30 HA 0.05 0.10 0.46 -0.75 4.29 4.14 1u8xX1 GLU 30 HB2 0.06 -0.04 0.02 -0.04 2.09 2.09 1u8xX1 GLU 30 HB3 0.04 -0.00 0.00 -0.04 1.99 1.98 1u8xX1 GLU 30 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 1u8xX1 GLU 30 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 1u8xX1 GLU 31 H 0.13 0.07 -0.22 -0.55 8.60 8.03 1u8xX1 GLU 31 HA 0.10 0.12 0.44 -0.75 4.29 4.20 1u8xX1 GLU 31 HB2 0.10 0.01 0.06 -0.04 2.09 2.22 1u8xX1 GLU 31 HB3 0.08 -0.06 0.00 -0.04 1.99 1.96 1u8xX1 GLU 31 HG2 0.19 0.23 -0.02 -0.04 2.34 2.70 1u8xX1 GLU 31 HG3 0.11 -0.03 -0.05 -0.04 2.34 2.33 1u8xX1 PHE 32 H 0.24 0.15 -0.57 -0.55 8.34 7.61 1u8xX1 PHE 32 HA 0.26 0.12 0.57 -0.75 4.62 4.82 1u8xX1 PHE 32 HB2 0.04 -0.03 -0.24 -0.04 3.15 2.87 1u8xX1 PHE 32 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 1u8xX1 PHE 32 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.20 1u8xX1 PHE 32 HE2 -0.58 -0.01 -0.12 -0.04 7.38 6.63 1u8xX1 PHE 32 HZ -0.48 -0.03 -0.12 -0.04 7.32 6.66 1u8xX1 PRO 33 HA -0.01 0.10 0.58 -0.51 4.44 4.59 1u8xX1 PRO 33 HB2 -0.01 -0.07 -0.09 -0.04 2.28 2.07 1u8xX1 PRO 33 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1u8xX1 PRO 33 HG2 0.08 0.24 0.17 -0.04 2.03 2.47 1u8xX1 PRO 33 HG3 0.11 -0.00 0.01 -0.04 2.03 2.11 1u8xX1 PRO 33 HD2 0.40 0.07 0.11 -0.04 3.68 4.22 1u8xX1 PRO 33 HD3 0.24 0.17 -0.15 -0.04 3.65 3.87 1u8xX1 ILE 34 H -0.04 0.22 0.21 -0.55 8.25 8.08 1u8xX1 ILE 34 HA -0.08 0.10 0.99 -0.75 4.18 4.44 1u8xX1 ILE 34 HB -0.01 -0.03 0.04 -0.04 1.89 1.86 1u8xX1 ILE 34 HG12 -0.23 0.01 -0.18 -0.04 1.49 1.04 1u8xX1 ILE 34 HG13 -0.20 0.12 -0.34 -0.04 1.21 0.75 1u8xX1 ILE 34 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1u8xX1 ILE 34 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 1u8xX1 ARG 35 H -0.03 0.41 0.14 -0.55 8.46 8.43 1u8xX1 ARG 35 HA -0.01 0.19 0.93 -0.75 4.34 4.70 1u8xX1 ARG 35 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.86 1u8xX1 ARG 35 HB3 -0.05 -0.03 -0.07 -0.04 1.80 1.61 1u8xX1 ARG 35 HG2 -0.02 0.04 -0.34 -0.04 1.67 1.31 1u8xX1 ARG 35 HG3 -0.01 0.00 -0.25 -0.04 1.67 1.37 1u8xX1 ARG 35 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 1u8xX1 ARG 35 HD3 -0.08 0.02 -0.11 -0.04 3.22 3.02 1u8xX1 LYS 36 H 0.02 0.32 0.27 -0.55 8.42 8.48 1u8xX1 LYS 36 HA 0.03 0.28 0.88 -0.75 4.32 4.76 1u8xX1 LYS 36 HB2 0.01 -0.05 -0.12 -0.04 1.87 1.66 1u8xX1 LYS 36 HB3 0.02 -0.07 0.12 -0.04 1.79 1.83 1u8xX1 LYS 36 HG2 -0.02 0.04 -0.05 -0.04 1.46 1.40 1u8xX1 LYS 36 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.41 1u8xX1 LYS 36 HD2 -0.02 0.09 -0.05 -0.04 1.69 1.67 1u8xX1 LYS 36 HD3 -0.04 -0.04 -0.09 -0.04 1.68 1.48 1u8xX1 LYS 36 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1u8xX1 LYS 36 HE3 -0.01 0.06 0.01 -0.04 2.99 3.00 1u8xX1 LEU 37 H 0.06 0.78 0.27 -0.55 8.37 8.94 1u8xX1 LEU 37 HA 0.07 0.28 0.93 -0.75 4.35 4.88 1u8xX1 LEU 37 HB2 0.13 0.03 -0.14 -0.04 1.64 1.62 1u8xX1 LEU 37 HB3 0.27 -0.03 0.05 -0.04 1.64 1.89 1u8xX1 LEU 37 HG 0.24 -0.07 -0.26 -0.04 1.64 1.51 1u8xX1 LEU 37 HD13 0.12 0.03 -0.04 -0.04 0.93 1.00 1u8xX1 LEU 37 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 1u8xX1 LYS 38 H -0.02 0.69 0.44 -0.55 8.42 8.98 1u8xX1 LYS 38 HA -0.31 0.28 1.17 -0.75 4.32 4.71 1u8xX1 LYS 38 HB2 -0.13 0.07 0.09 -0.04 1.87 1.86 1u8xX1 LYS 38 HB3 -0.17 -0.06 0.01 -0.04 1.79 1.52 1u8xX1 LYS 38 HG2 -0.16 -0.07 -0.11 -0.04 1.46 1.07 1u8xX1 LYS 38 HG3 -0.08 -0.03 -0.26 -0.04 1.46 1.05 1u8xX1 LYS 38 HD2 -0.14 -0.08 -0.12 -0.04 1.69 1.31 1u8xX1 LYS 38 HD3 -0.10 -0.08 -0.11 -0.04 1.68 1.35 1u8xX1 LYS 38 HE2 -0.06 -0.07 -0.13 -0.04 2.99 2.69 1u8xX1 LYS 38 HE3 -0.11 0.04 -0.09 -0.04 2.99 2.79 1u8xX1 LEU 39 H -0.23 0.60 0.48 -0.55 8.37 8.68 1u8xX1 LEU 39 HA 0.03 0.21 0.96 -0.75 4.35 4.79 1u8xX1 LEU 39 HB2 -0.09 0.08 0.20 -0.04 1.64 1.79 1u8xX1 LEU 39 HB3 0.02 -0.16 0.03 -0.04 1.64 1.48 1u8xX1 LEU 39 HG 0.13 -0.10 0.06 -0.04 1.64 1.69 1u8xX1 LEU 39 HD13 0.20 0.04 -0.15 -0.04 0.93 0.98 1u8xX1 LEU 39 HD23 0.34 0.00 -0.12 -0.04 0.89 1.07 1u8xX1 TYR 40 H 0.08 0.78 0.37 -0.55 8.29 8.96 1u8xX1 TYR 40 HA -0.07 0.40 0.98 -0.75 4.56 5.12 1u8xX1 TYR 40 HB2 -0.33 0.09 -0.13 -0.04 3.06 2.65 1u8xX1 TYR 40 HB3 -0.11 -0.02 0.02 -0.04 2.98 2.83 1u8xX1 TYR 40 HD2 0.10 -0.04 -0.20 -0.04 7.15 6.97 1u8xX1 TYR 40 HE2 0.19 0.00 -0.39 -0.04 6.85 6.61 1u8xX1 ASP 41 H -0.55 0.62 0.29 -0.55 8.40 8.22 1u8xX1 ASP 41 HA -0.32 0.04 0.52 -0.75 4.63 4.12 1u8xX1 ASP 41 HB2 -0.09 -0.11 -0.13 -0.04 2.71 2.34 1u8xX1 ASP 41 HB3 -0.13 0.13 -0.07 -0.04 2.70 2.59 1u8xX1 ASN 42 H -0.14 0.09 0.16 -0.55 8.53 8.09 1u8xX1 ASN 42 HA -0.12 0.29 0.91 -0.75 4.76 5.08 1u8xX1 ASN 42 HB2 0.03 0.04 0.07 -0.04 2.88 2.98 1u8xX1 ASN 42 HB3 0.05 0.09 0.10 -0.04 2.79 2.99 1u8xX1 ASN 42 HD21 0.08 -0.00 0.03 -0.04 7.03 7.10 1u8xX1 ASN 42 HD22 0.10 0.09 0.03 -0.04 7.74 7.92 1u8xX1 ASP 43 H -0.06 0.03 0.04 -0.55 8.40 7.85 1u8xX1 ASP 43 HA -0.01 0.24 0.94 -0.75 4.63 5.04 1u8xX1 ASP 43 HB2 -0.01 -0.06 0.03 -0.04 2.71 2.63 1u8xX1 ASP 43 HB3 -0.00 0.13 0.06 -0.04 2.70 2.84 1u8xX1 LYS 44 H -0.01 0.27 0.13 -0.55 8.42 8.26 1u8xX1 LYS 44 HA -0.02 0.08 0.18 -0.75 4.32 3.81 1u8xX1 LYS 44 HB2 -0.00 0.07 0.10 -0.04 1.87 2.00 1u8xX1 LYS 44 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 1u8xX1 LYS 44 HG2 0.01 0.00 -0.21 -0.04 1.46 1.23 1u8xX1 LYS 44 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1u8xX1 LYS 44 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1u8xX1 LYS 44 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1u8xX1 LYS 44 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1u8xX1 LYS 44 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1u8xX1 GLU 45 H 0.02 0.10 -0.13 -0.55 8.60 8.05 1u8xX1 GLU 45 HA 0.05 0.11 0.11 -0.75 4.29 3.80 1u8xX1 GLU 45 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 1u8xX1 GLU 45 HB3 0.07 0.06 -0.03 -0.04 1.99 2.06 1u8xX1 GLU 45 HG2 0.06 0.05 0.02 -0.04 2.34 2.44 1u8xX1 GLU 45 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1u8xX1 ARG 46 H 0.01 0.06 -0.23 -0.55 8.46 7.75 1u8xX1 ARG 46 HA 0.12 0.17 0.65 -0.75 4.34 4.52 1u8xX1 ARG 46 HB2 -0.10 -0.06 0.14 -0.04 1.90 1.85 1u8xX1 ARG 46 HB3 -0.24 0.17 0.06 -0.04 1.80 1.75 1u8xX1 ARG 46 HG2 -0.44 0.07 0.06 -0.04 1.67 1.32 1u8xX1 ARG 46 HG3 -0.21 0.04 0.03 -0.04 1.67 1.49 1u8xX1 ARG 46 HD2 -0.03 -0.13 0.02 -0.04 3.22 3.03 1u8xX1 ARG 46 HD3 -0.09 0.01 0.03 -0.04 3.22 3.13 1u8xX1 GLN 47 H -0.01 0.30 -0.07 -0.55 8.47 8.14 1u8xX1 GLN 47 HA 0.03 0.11 0.34 -0.75 4.36 4.09 1u8xX1 GLN 47 HB2 -0.03 -0.18 -0.02 -0.04 2.15 1.88 1u8xX1 GLN 47 HB3 -0.01 0.13 0.01 -0.04 2.02 2.11 1u8xX1 GLN 47 HG2 0.02 0.05 -0.36 -0.04 2.40 2.08 1u8xX1 GLN 47 HG3 0.05 0.03 -0.25 -0.04 2.39 2.18 1u8xX1 GLN 47 HE21 -0.08 0.45 -0.07 -0.04 6.97 7.23 1u8xX1 GLN 47 HE22 -0.04 -0.02 -0.29 -0.04 7.69 7.30 1u8xX1 ASP 48 H 0.04 0.73 -0.03 -0.55 8.40 8.59 1u8xX1 ASP 48 HA 0.06 0.02 0.30 -0.75 4.63 4.25 1u8xX1 ASP 48 HB2 0.04 0.03 0.03 -0.04 2.71 2.77 1u8xX1 ASP 48 HB3 0.04 0.03 -0.09 -0.04 2.70 2.64 1u8xX1 ARG 49 H 0.10 0.27 -0.50 -0.55 8.46 7.78 1u8xX1 ARG 49 HA 0.05 0.08 0.32 -0.75 4.34 4.03 1u8xX1 ARG 49 HB2 0.23 0.16 0.12 -0.04 1.90 2.37 1u8xX1 ARG 49 HB3 0.10 -0.04 -0.06 -0.04 1.80 1.75 1u8xX1 ARG 49 HG2 0.08 0.03 0.03 -0.04 1.67 1.77 1u8xX1 ARG 49 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.60 1u8xX1 ARG 49 HD2 0.05 -0.15 -0.39 -0.04 3.22 2.70 1u8xX1 ARG 49 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 1u8xX1 ILE 50 H 0.12 0.36 -0.12 -0.55 8.25 8.05 1u8xX1 ILE 50 HA 0.08 0.01 0.62 -0.75 4.18 4.14 1u8xX1 ILE 50 HB 0.09 0.05 0.18 -0.04 1.89 2.17 1u8xX1 ILE 50 HG12 0.14 0.05 0.09 -0.04 1.49 1.74 1u8xX1 ILE 50 HG13 0.05 0.03 0.06 -0.04 1.21 1.31 1u8xX1 ILE 50 HG23 0.11 0.01 -0.06 -0.04 0.93 0.95 1u8xX1 ILE 50 HD13 0.13 -0.06 0.03 -0.04 0.88 0.94 1u8xX1 ALA 51 H 0.09 0.71 -0.17 -0.55 8.40 8.48 1u8xX1 ALA 51 HA 0.22 -0.01 0.21 -0.75 4.34 4.00 1u8xX1 ALA 51 HB3 0.22 0.00 0.00 -0.04 1.41 1.59 1u8xX1 GLY 52 H 0.02 0.38 -0.38 -0.55 8.43 7.90 1u8xX1 GLY 52 HA2 -0.03 0.03 0.40 -0.51 4.01 3.90 1u8xX1 GLY 52 HA3 -0.03 0.08 0.26 -0.51 4.01 3.81 1u8xX1 ALA 53 H -0.11 0.33 -0.28 -0.55 8.40 7.79 1u8xX1 ALA 53 HA -0.37 0.12 0.53 -0.75 4.34 3.87 1u8xX1 ALA 53 HB3 -0.28 0.03 0.12 -0.04 1.41 1.24 1u8xX1 CYS 54 H -0.17 0.47 -0.03 -0.55 8.50 8.22 1u8xX1 CYS 54 HA -0.05 0.03 0.47 -0.75 4.58 4.27 1u8xX1 CYS 54 HB2 -0.20 0.05 0.05 -0.04 2.97 2.82 1u8xX1 CYS 54 HB3 -0.24 0.03 -0.08 -0.04 2.97 2.64 1u8xX1 ASP 55 H -0.41 0.68 -0.18 -0.55 8.40 7.94 1u8xX1 ASP 55 HA -0.58 0.01 0.31 -0.75 4.63 3.61 1u8xX1 ASP 55 HB2 -0.13 0.08 0.10 -0.04 2.71 2.72 1u8xX1 ASP 55 HB3 -0.15 0.14 0.08 -0.04 2.70 2.73 1u8xX1 VAL 56 H -0.28 0.31 -0.42 -0.55 8.24 7.29 1u8xX1 VAL 56 HA -0.11 0.05 0.42 -0.75 4.13 3.74 1u8xX1 VAL 56 HB -0.38 0.11 0.05 -0.04 2.12 1.86 1u8xX1 VAL 56 HG13 -0.08 -0.00 -0.38 -0.04 0.97 0.47 1u8xX1 VAL 56 HG23 -0.13 0.11 0.01 -0.04 0.95 0.90 1u8xX1 PHE 57 H -0.39 0.51 -0.14 -0.55 8.34 7.76 1u8xX1 PHE 57 HA -0.05 -0.06 0.31 -0.75 4.62 4.07 1u8xX1 PHE 57 HB2 -0.09 0.13 0.11 -0.04 3.15 3.25 1u8xX1 PHE 57 HB3 -0.05 -0.04 -0.07 -0.04 3.06 2.86 1u8xX1 PHE 57 HD2 -0.04 -0.05 -0.05 -0.04 7.28 7.10 1u8xX1 PHE 57 HE2 -0.03 -0.11 -0.06 -0.04 7.38 7.14 1u8xX1 PHE 57 HZ -0.04 -0.09 -0.05 -0.04 7.32 7.10 1u8xX1 ILE 58 H -0.05 0.61 -0.22 -0.55 8.25 8.03 1u8xX1 ILE 58 HA 0.03 -0.01 0.18 -0.75 4.18 3.62 1u8xX1 ILE 58 HB -0.12 0.09 0.02 -0.04 1.89 1.84 1u8xX1 ILE 58 HG12 -0.30 0.21 -0.16 -0.04 1.49 1.20 1u8xX1 ILE 58 HG13 -0.13 -0.03 -0.14 -0.04 1.21 0.87 1u8xX1 ILE 58 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 1u8xX1 ILE 58 HD13 0.04 -0.04 -0.14 -0.04 0.88 0.71 1u8xX1 ARG 59 H -0.04 0.40 -0.34 -0.55 8.46 7.93 1u8xX1 ARG 59 HA 0.00 -0.01 0.31 -0.75 4.34 3.88 1u8xX1 ARG 59 HB2 -0.03 0.14 0.14 -0.04 1.90 2.11 1u8xX1 ARG 59 HB3 -0.02 0.05 0.07 -0.04 1.80 1.86 1u8xX1 ARG 59 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.64 1u8xX1 ARG 59 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 1u8xX1 ARG 59 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 1u8xX1 ARG 59 HD3 -0.00 -0.07 0.01 -0.04 3.22 3.11 1u8xX1 GLU 60 H 0.03 0.41 -0.25 -0.55 8.60 8.25 1u8xX1 GLU 60 HA 0.02 0.00 0.43 -0.75 4.29 3.99 1u8xX1 GLU 60 HB2 0.07 0.13 0.17 -0.04 2.09 2.42 1u8xX1 GLU 60 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.89 1u8xX1 GLU 60 HG2 0.03 -0.06 0.04 -0.04 2.34 2.30 1u8xX1 GLU 60 HG3 0.02 0.05 -0.00 -0.04 2.34 2.37 1u8xX1 LYS 61 H 0.03 0.43 -0.05 -0.55 8.42 8.29 1u8xX1 LYS 61 HA 0.01 0.08 0.61 -0.75 4.32 4.27 1u8xX1 LYS 61 HB2 0.01 0.06 0.05 -0.04 1.87 1.96 1u8xX1 LYS 61 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1u8xX1 LYS 61 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1u8xX1 LYS 61 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.32 1u8xX1 LYS 61 HD2 -0.06 -0.07 -0.05 -0.04 1.69 1.47 1u8xX1 LYS 61 HD3 -0.03 0.04 -0.09 -0.04 1.68 1.56 1u8xX1 LYS 61 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.91 1u8xX1 LYS 61 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.79 1u8xX1 ALA 62 H 0.02 0.48 -0.06 -0.55 8.40 8.29 1u8xX1 ALA 62 HA 0.01 0.08 0.70 -0.75 4.34 4.37 1u8xX1 ALA 62 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 1u8xX1 PRO 63 HA 0.02 0.10 0.19 -0.51 4.44 4.24 1u8xX1 PRO 63 HB2 0.01 -0.06 -0.00 -0.04 2.28 2.19 1u8xX1 PRO 63 HB3 0.01 0.09 0.17 -0.04 2.02 2.24 1u8xX1 PRO 63 HG2 0.01 -0.08 0.05 -0.04 2.03 1.96 1u8xX1 PRO 63 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1u8xX1 PRO 63 HD2 0.01 0.04 0.06 -0.04 3.68 3.75 1u8xX1 PRO 63 HD3 0.01 0.28 -0.19 -0.04 3.65 3.71 1u8xX1 ASP 64 H 0.02 0.07 -0.27 -0.55 8.40 7.67 1u8xX1 ASP 64 HA 0.02 0.05 0.34 -0.75 4.63 4.28 1u8xX1 ASP 64 HB2 0.01 -0.01 0.10 -0.04 2.71 2.76 1u8xX1 ASP 64 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 1u8xX1 ILE 65 H 0.03 0.33 -0.47 -0.55 8.25 7.59 1u8xX1 ILE 65 HA 0.03 0.13 0.59 -0.75 4.18 4.18 1u8xX1 ILE 65 HB 0.06 0.06 0.01 -0.04 1.89 1.98 1u8xX1 ILE 65 HG12 0.02 0.25 -0.05 -0.04 1.49 1.67 1u8xX1 ILE 65 HG13 0.03 -0.04 0.01 -0.04 1.21 1.17 1u8xX1 ILE 65 HG23 0.09 -0.04 -0.51 -0.04 0.93 0.43 1u8xX1 ILE 65 HD13 0.04 -0.04 -0.06 -0.04 0.88 0.78 1u8xX1 GLU 66 H 0.04 0.59 0.29 -0.55 8.60 8.97 1u8xX1 GLU 66 HA 0.06 0.02 0.58 -0.75 4.29 4.20 1u8xX1 GLU 66 HB2 0.02 0.01 0.17 -0.04 2.09 2.24 1u8xX1 GLU 66 HB3 0.02 0.02 0.31 -0.04 1.99 2.29 1u8xX1 GLU 66 HG2 -0.01 -0.05 -0.27 -0.04 2.34 1.97 1u8xX1 GLU 66 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1u8xX1 PHE 67 H 0.17 0.18 0.23 -0.55 8.34 8.37 1u8xX1 PHE 67 HA 0.01 0.44 1.12 -0.75 4.62 5.43 1u8xX1 PHE 67 HB2 0.02 0.07 -0.08 -0.04 3.15 3.12 1u8xX1 PHE 67 HB3 0.01 -0.03 0.09 -0.04 3.06 3.09 1u8xX1 PHE 67 HD2 0.02 0.03 -0.15 -0.04 7.28 7.14 1u8xX1 PHE 67 HE2 0.03 -0.05 -0.16 -0.04 7.38 7.16 1u8xX1 PHE 67 HZ 0.02 -0.13 -0.10 -0.04 7.32 7.07 1u8xX1 ALA 68 H -0.75 0.56 0.36 -0.55 8.40 8.03 1u8xX1 ALA 68 HA -0.37 0.05 0.40 -0.75 4.34 3.67 1u8xX1 ALA 68 HB3 -0.16 0.03 -0.00 -0.04 1.41 1.24 1u8xX1 ALA 69 H -0.20 0.22 0.17 -0.55 8.40 8.05 1u8xX1 ALA 69 HA -0.18 0.17 0.98 -0.75 4.34 4.55 1u8xX1 ALA 69 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 1u8xX1 THR 70 H -0.05 0.66 0.30 -0.55 8.28 8.63 1u8xX1 THR 70 HA -0.03 0.08 0.76 -0.75 4.39 4.44 1u8xX1 THR 70 HB -0.06 0.12 -0.33 -0.04 4.32 4.01 1u8xX1 THR 70 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.04 1u8xX1 THR 71 H 0.00 0.14 0.17 -0.55 8.28 8.04 1u8xX1 THR 71 HA -0.12 0.31 0.98 -0.75 4.39 4.81 1u8xX1 THR 71 HB -0.05 0.12 0.24 -0.04 4.32 4.60 1u8xX1 THR 71 HG23 -0.05 -0.04 -0.23 -0.04 1.22 0.86 1u8xX1 ASP 72 H 0.06 0.05 0.00 -0.55 8.40 7.96 1u8xX1 ASP 72 HA 0.05 0.28 0.84 -0.75 4.63 5.05 1u8xX1 ASP 72 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 1u8xX1 ASP 72 HB3 -0.03 -0.02 0.16 -0.04 2.70 2.77 1u8xX1 PRO 73 HA -0.28 0.09 0.26 -0.51 4.44 4.00 1u8xX1 PRO 73 HB2 -0.40 0.03 0.03 -0.04 2.28 1.90 1u8xX1 PRO 73 HB3 -1.39 0.11 0.04 -0.04 2.02 0.74 1u8xX1 PRO 73 HG2 -0.32 0.06 0.08 -0.04 2.03 1.81 1u8xX1 PRO 73 HG3 -0.35 0.07 0.05 -0.04 2.03 1.77 1u8xX1 PRO 73 HD2 -0.07 0.05 0.22 -0.04 3.68 3.84 1u8xX1 PRO 73 HD3 0.07 0.35 0.34 -0.04 3.65 4.37 1u8xX1 GLU 74 H -0.30 0.07 -0.20 -0.55 8.60 7.62 1u8xX1 GLU 74 HA -1.29 0.18 0.28 -0.75 4.29 2.70 1u8xX1 GLU 74 HB2 -0.48 0.01 0.04 -0.04 2.09 1.61 1u8xX1 GLU 74 HB3 -0.27 -0.07 0.00 -0.04 1.99 1.61 1u8xX1 GLU 74 HG2 -0.28 0.03 -0.20 -0.04 2.34 1.85 1u8xX1 GLU 74 HG3 -0.70 0.08 -0.01 -0.04 2.34 1.67 1u8xX1 GLU 75 H -0.18 -0.01 -0.20 -0.55 8.60 7.66 1u8xX1 GLU 75 HA -0.13 0.09 0.41 -0.75 4.29 3.91 1u8xX1 GLU 75 HB2 -0.09 -0.06 0.10 -0.04 2.09 2.01 1u8xX1 GLU 75 HB3 -0.09 0.05 -0.09 -0.04 1.99 1.82 1u8xX1 GLU 75 HG2 -0.07 0.07 0.00 -0.04 2.34 2.30 1u8xX1 GLU 75 HG3 -0.08 -0.03 0.00 -0.04 2.34 2.19 1u8xX1 ALA 76 H -0.19 0.31 -0.32 -0.55 8.40 7.65 1u8xX1 ALA 76 HA -0.24 0.04 0.15 -0.75 4.34 3.54 1u8xX1 ALA 76 HB3 -0.50 -0.03 -0.12 -0.04 1.41 0.72 1u8xX1 PHE 77 H -0.11 0.39 -0.17 -0.55 8.34 7.88 1u8xX1 PHE 77 HA -0.03 0.17 0.40 -0.75 4.62 4.41 1u8xX1 PHE 77 HB2 0.00 0.07 0.01 -0.04 3.15 3.19 1u8xX1 PHE 77 HB3 0.08 0.03 -0.00 -0.04 3.06 3.13 1u8xX1 PHE 77 HD2 -0.19 0.11 -0.05 -0.04 7.28 7.11 1u8xX1 PHE 77 HE2 -0.64 -0.05 -0.12 -0.04 7.38 6.52 1u8xX1 PHE 77 HZ -0.07 -0.13 -0.10 -0.04 7.32 6.98 1u8xX1 THR 78 H -0.08 0.23 -0.33 -0.55 8.28 7.55 1u8xX1 THR 78 HA 0.08 0.18 0.60 -0.75 4.39 4.50 1u8xX1 THR 78 HB -0.07 0.06 0.05 -0.04 4.32 4.31 1u8xX1 THR 78 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.14 1u8xX1 ASP 79 H 0.04 0.20 0.13 -0.55 8.40 8.21 1u8xX1 ASP 79 HA 0.02 0.01 0.32 -0.75 4.63 4.23 1u8xX1 ASP 79 HB2 0.00 -0.07 -0.04 -0.04 2.71 2.57 1u8xX1 ASP 79 HB3 -0.01 0.12 -0.18 -0.04 2.70 2.59 1u8xX1 VAL 80 H 0.05 0.19 -0.20 -0.55 8.24 7.73 1u8xX1 VAL 80 HA 0.06 0.09 0.59 -0.75 4.13 4.12 1u8xX1 VAL 80 HB 0.09 0.02 -0.10 -0.04 2.12 2.08 1u8xX1 VAL 80 HG13 -0.01 0.02 -0.40 -0.04 0.97 0.54 1u8xX1 VAL 80 HG23 0.12 0.01 -0.32 -0.04 0.95 0.71 1u8xX1 ASP 81 H 0.12 0.61 0.32 -0.55 8.40 8.91 1u8xX1 ASP 81 HA -0.06 0.14 0.89 -0.75 4.63 4.84 1u8xX1 ASP 81 HB2 0.28 0.04 0.18 -0.04 2.71 3.17 1u8xX1 ASP 81 HB3 -0.12 0.03 0.08 -0.04 2.70 2.65 1u8xX1 PHE 82 H 0.23 0.33 0.34 -0.55 8.34 8.68 1u8xX1 PHE 82 HA 0.14 0.36 0.94 -0.75 4.62 5.30 1u8xX1 PHE 82 HB2 0.11 -0.11 0.09 -0.04 3.15 3.20 1u8xX1 PHE 82 HB3 0.05 0.09 0.07 -0.04 3.06 3.23 1u8xX1 PHE 82 HD2 0.09 0.02 -0.06 -0.04 7.28 7.30 1u8xX1 PHE 82 HE2 -0.39 -0.02 -0.05 -0.04 7.38 6.88 1u8xX1 PHE 82 HZ -0.32 0.03 -0.04 -0.04 7.32 6.95 1u8xX1 VAL 83 H 0.22 0.78 0.23 -0.55 8.24 8.91 1u8xX1 VAL 83 HA 0.15 0.25 0.85 -0.75 4.13 4.63 1u8xX1 VAL 83 HB 0.15 0.09 -0.15 -0.04 2.12 2.17 1u8xX1 VAL 83 HG13 0.23 -0.01 -0.13 -0.04 0.97 1.02 1u8xX1 VAL 83 HG23 0.27 -0.00 -0.20 -0.04 0.95 0.98 1u8xX1 ALA 85 HA 0.06 -0.06 0.40 -0.75 4.34 3.98 1u8xX1 ALA 85 HB3 0.08 -0.03 -0.02 -0.04 1.41 1.39 1u8xX1 HIS 86 H 0.01 0.54 0.10 -0.55 8.41 8.51 1u8xX1 HIS 86 HA 0.25 0.10 0.46 -0.75 4.63 4.68 1u8xX1 HIS 86 HB2 -0.11 -0.10 0.13 -0.04 3.26 3.15 1u8xX1 HIS 86 HB3 -0.25 0.08 0.07 -0.04 3.20 3.06 1u8xX1 HIS 86 HD2 -0.08 0.04 -0.10 -0.04 6.97 6.79 1u8xX1 HIS 86 HE1 0.13 0.14 -0.11 -0.04 7.75 7.87 1u8xX1 ILE 87 H 0.16 0.17 -0.06 -0.55 8.25 7.97 1u8xX1 ILE 87 HA 0.12 0.06 0.85 -0.75 4.18 4.47 1u8xX1 ILE 87 HB 0.09 -0.06 -0.04 -0.04 1.89 1.84 1u8xX1 ILE 87 HG12 0.09 0.07 -0.07 -0.04 1.49 1.54 1u8xX1 ILE 87 HG13 0.06 0.01 -0.07 -0.04 1.21 1.16 1u8xX1 ILE 87 HG23 0.16 0.01 -0.20 -0.04 0.93 0.86 1u8xX1 ILE 87 HD13 0.06 0.02 -0.20 -0.04 0.88 0.72 1u8xX1 ARG 88 H 0.02 0.12 0.01 -0.55 8.46 8.05 1u8xX1 ARG 88 HA 0.19 0.27 0.79 -0.75 4.34 4.85 1u8xX1 ARG 88 HB2 -0.10 -0.01 -0.07 -0.04 1.90 1.69 1u8xX1 ARG 88 HB3 -0.16 -0.14 0.21 -0.04 1.80 1.66 1u8xX1 ARG 88 HG2 -0.13 0.20 -0.08 -0.04 1.67 1.62 1u8xX1 ARG 88 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 1u8xX1 ARG 88 HD2 -0.48 -0.17 -0.06 -0.04 3.22 2.47 1u8xX1 ARG 88 HD3 -0.26 0.14 -0.23 -0.04 3.22 2.84 1u8xX1 VAL 89 H 0.11 0.26 -0.06 -0.55 8.24 8.00 1u8xX1 VAL 89 HA 0.02 -0.07 0.50 -0.75 4.13 3.83 1u8xX1 VAL 89 HB 0.08 0.11 -0.09 -0.04 2.12 2.17 1u8xX1 VAL 89 HG13 0.11 0.05 -0.03 -0.04 0.97 1.06 1u8xX1 VAL 89 HG23 0.08 -0.00 -0.00 -0.04 0.95 0.98 1u8xX1 GLY 90 H -0.18 0.06 0.19 -0.55 8.43 7.96 1u8xX1 GLY 90 HA2 -0.81 -0.04 0.35 -0.51 4.01 3.01 1u8xX1 GLY 90 HA3 -0.71 0.21 0.49 -0.51 4.01 3.49 1u8xX1 LYS 91 H -0.16 0.41 -0.54 -0.55 8.42 7.58 1u8xX1 LYS 91 HA -0.28 0.04 0.31 -0.75 4.32 3.64 1u8xX1 LYS 91 HB2 -0.09 0.10 -0.06 -0.04 1.87 1.78 1u8xX1 LYS 91 HB3 -0.21 -0.15 0.20 -0.04 1.79 1.60 1u8xX1 LYS 91 HG2 -0.13 0.12 0.07 -0.04 1.46 1.48 1u8xX1 LYS 91 HG3 -0.06 -0.04 -0.19 -0.04 1.46 1.12 1u8xX1 LYS 91 HD2 -0.15 -0.01 0.04 -0.04 1.69 1.54 1u8xX1 LYS 91 HD3 -0.12 -0.02 0.03 -0.04 1.68 1.52 1u8xX1 LYS 91 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1u8xX1 LYS 91 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.95 1u8xX1 TYR 92 H -0.22 0.08 0.17 -0.55 8.29 7.76 1u8xX1 TYR 92 HA -0.12 0.10 0.32 -0.75 4.56 4.11 1u8xX1 TYR 92 HB2 -0.04 -0.00 0.08 -0.04 3.06 3.06 1u8xX1 TYR 92 HB3 -0.05 0.03 0.05 -0.04 2.98 2.97 1u8xX1 TYR 92 HD2 -0.06 0.03 0.02 -0.04 7.15 7.11 1u8xX1 TYR 92 HE2 -0.05 -0.02 0.05 -0.04 6.85 6.78 1u8xX1 ALA 93 H 0.02 0.06 -0.23 -0.55 8.40 7.70 1u8xX1 ALA 93 HA 0.02 0.02 0.35 -0.75 4.34 3.98 1u8xX1 ALA 93 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 1u8xX1 ARG 95 HA -0.15 0.01 0.26 -0.75 4.34 3.70 1u8xX1 ARG 95 HB2 -0.15 0.08 0.02 -0.04 1.90 1.81 1u8xX1 ARG 95 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1u8xX1 ARG 95 HG2 -0.07 -0.11 -0.23 -0.04 1.67 1.22 1u8xX1 ARG 95 HG3 -0.15 0.03 -0.01 -0.04 1.67 1.49 1u8xX1 ARG 95 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.18 1u8xX1 ARG 95 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1u8xX1 ALA 96 H -0.02 0.67 -0.74 -0.55 8.40 7.76 1u8xX1 ALA 96 HA -0.04 -0.16 0.45 -0.75 4.34 3.83 1u8xX1 ALA 96 HB3 -0.03 0.07 0.10 -0.04 1.41 1.51 1u8xX1 LEU 97 H -0.02 0.43 0.16 -0.55 8.37 8.39 1u8xX1 LEU 97 HA -0.00 0.03 0.57 -0.75 4.35 4.18 1u8xX1 LEU 97 HB2 -0.02 0.08 0.00 -0.04 1.64 1.67 1u8xX1 LEU 97 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.57 1u8xX1 LEU 97 HG -0.01 0.04 0.07 -0.04 1.64 1.70 1u8xX1 LEU 97 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1u8xX1 LEU 97 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1u8xX1 ASP 98 H -0.02 0.18 -0.27 -0.55 8.40 7.75 1u8xX1 ASP 98 HA 0.04 0.06 0.37 -0.75 4.63 4.35 1u8xX1 ASP 98 HB2 -0.04 0.14 0.06 -0.04 2.71 2.83 1u8xX1 ASP 98 HB3 0.02 -0.06 -0.02 -0.04 2.70 2.60 1u8xX1 GLU 99 H -0.02 0.39 -0.37 -0.55 8.60 8.06 1u8xX1 GLU 99 HA 0.00 -0.10 0.40 -0.75 4.29 3.83 1u8xX1 GLU 99 HB2 -0.03 0.14 0.15 -0.04 2.09 2.31 1u8xX1 GLU 99 HB3 -0.01 -0.00 -0.04 -0.04 1.99 1.90 1u8xX1 GLU 99 HG2 -0.02 0.15 -0.22 -0.04 2.34 2.21 1u8xX1 GLU 99 HG3 -0.03 -0.01 -0.28 -0.04 2.34 1.98 1u8xX1 GLN 100 H 0.00 0.40 0.02 -0.55 8.47 8.35 1u8xX1 GLN 100 HA 0.01 0.06 0.28 -0.75 4.36 3.96 1u8xX1 GLN 100 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.27 1u8xX1 GLN 100 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1u8xX1 GLN 100 HG2 -0.00 0.29 0.05 -0.04 2.40 2.70 1u8xX1 GLN 100 HG3 -0.01 -0.13 0.07 -0.04 2.39 2.27 1u8xX1 GLN 100 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1u8xX1 GLN 100 HE22 -0.05 -0.26 -0.02 -0.04 7.69 7.33 1u8xX1 ILE 101 H 0.03 0.58 -0.01 -0.55 8.25 8.30 1u8xX1 ILE 101 HA 0.06 -0.01 0.39 -0.75 4.18 3.86 1u8xX1 ILE 101 HB 0.06 0.21 0.09 -0.04 1.89 2.21 1u8xX1 ILE 101 HG12 0.06 -0.05 -0.00 -0.04 1.49 1.45 1u8xX1 ILE 101 HG13 0.03 -0.07 0.04 -0.04 1.21 1.17 1u8xX1 ILE 101 HG23 0.14 -0.02 -0.17 -0.04 0.93 0.84 1u8xX1 ILE 101 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.71 1u8xX1 PRO 102 HA 0.21 -0.02 0.44 -0.51 4.44 4.56 1u8xX1 PRO 102 HB2 0.07 0.31 -0.32 -0.04 2.28 2.30 1u8xX1 PRO 102 HB3 0.08 -0.09 0.00 -0.04 2.02 1.97 1u8xX1 PRO 102 HG2 0.05 0.06 0.19 -0.04 2.03 2.29 1u8xX1 PRO 102 HG3 0.07 -0.13 0.05 -0.04 2.03 1.97 1u8xX1 PRO 102 HD2 0.05 0.06 -0.59 -0.04 3.68 3.16 1u8xX1 PRO 102 HD3 0.08 0.06 0.02 -0.04 3.65 3.76 1u8xX1 LEU 103 H 0.06 0.33 -0.29 -0.55 8.37 7.92 1u8xX1 LEU 103 HA 0.06 0.09 0.47 -0.75 4.35 4.21 1u8xX1 LEU 103 HB2 0.03 0.16 0.21 -0.04 1.64 2.00 1u8xX1 LEU 103 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.55 1u8xX1 LEU 103 HG 0.03 0.03 0.05 -0.04 1.64 1.71 1u8xX1 LEU 103 HD13 0.04 -0.00 0.07 -0.04 0.93 1.00 1u8xX1 LEU 103 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1u8xX1 LYS 104 H 0.01 0.48 -0.25 -0.55 8.42 8.10 1u8xX1 LYS 104 HA -0.09 -0.01 0.43 -0.75 4.32 3.89 1u8xX1 LYS 104 HB2 -0.29 0.22 0.11 -0.04 1.87 1.86 1u8xX1 LYS 104 HB3 -0.39 -0.10 0.05 -0.04 1.79 1.31 1u8xX1 LYS 104 HG2 -0.08 -0.07 0.05 -0.04 1.46 1.32 1u8xX1 LYS 104 HG3 -0.05 0.26 0.09 -0.04 1.46 1.71 1u8xX1 LYS 104 HD2 -0.12 -0.07 0.01 -0.04 1.69 1.48 1u8xX1 LYS 104 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.53 1u8xX1 LYS 104 HE2 -0.07 0.15 0.06 -0.04 2.99 3.10 1u8xX1 LYS 104 HE3 -0.22 -0.05 -0.01 -0.04 2.99 2.68 1u8xX1 TYR 105 H 0.14 0.42 -0.47 -0.55 8.29 7.82 1u8xX1 TYR 105 HA 0.03 0.12 0.85 -0.75 4.56 4.81 1u8xX1 TYR 105 HB2 0.04 0.13 0.08 -0.04 3.06 3.26 1u8xX1 TYR 105 HB3 0.04 -0.10 0.15 -0.04 2.98 3.03 1u8xX1 TYR 105 HD2 0.03 0.08 0.03 -0.04 7.15 7.24 1u8xX1 TYR 105 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1u8xX1 GLY 106 H 0.08 0.43 -0.14 -0.55 8.43 8.26 1u8xX1 GLY 106 HA2 0.06 0.04 0.31 -0.51 4.01 3.91 1u8xX1 GLY 106 HA3 0.08 0.03 0.57 -0.51 4.01 4.18 1u8xX1 VAL 107 H 0.11 0.40 0.03 -0.55 8.24 8.22 1u8xX1 VAL 107 HA 0.07 0.20 0.90 -0.75 4.13 4.55 1u8xX1 VAL 107 HB 0.11 0.00 -0.00 -0.04 2.12 2.19 1u8xX1 VAL 107 HG13 0.06 0.10 -0.05 -0.04 0.97 1.03 1u8xX1 VAL 107 HG23 0.09 0.01 -0.17 -0.04 0.95 0.84 1u8xX1 VAL 108 H 0.06 0.20 0.16 -0.55 8.24 8.10 1u8xX1 VAL 108 HA 0.06 0.08 0.34 -0.75 4.13 3.85 1u8xX1 VAL 108 HB 0.01 -0.09 0.16 -0.04 2.12 2.17 1u8xX1 VAL 108 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.61 1u8xX1 VAL 108 HG23 0.08 0.08 0.16 -0.04 0.95 1.23 1u8xX1 GLY 109 H 0.04 0.18 0.19 -0.55 8.43 8.29 1u8xX1 GLY 109 HA2 0.01 0.13 0.99 -0.51 4.01 4.64 1u8xX1 GLY 109 HA3 0.02 0.26 0.54 -0.51 4.01 4.32 1u8xX1 GLN 110 H -0.03 0.37 0.13 -0.55 8.47 8.39 1u8xX1 GLN 110 HA -0.07 0.07 0.78 -0.75 4.36 4.37 1u8xX1 GLN 110 HB2 -0.27 0.08 -0.39 -0.04 2.15 1.54 1u8xX1 GLN 110 HB3 -0.28 -0.02 -0.04 -0.04 2.02 1.63 1u8xX1 GLN 110 HG2 -0.18 0.04 0.10 -0.04 2.40 2.32 1u8xX1 GLN 110 HG3 -1.16 0.08 -0.03 -0.04 2.39 1.23 1u8xX1 GLN 110 HE21 0.14 0.01 0.03 -0.04 6.97 7.10 1u8xX1 GLN 110 HE22 0.04 0.09 0.05 -0.04 7.69 7.82 1u8xX1 GLU 111 H -0.04 0.12 0.11 -0.55 8.60 8.24 1u8xX1 GLU 111 HA -0.05 0.14 0.19 -0.75 4.29 3.83 1u8xX1 GLU 111 HB2 -0.04 0.00 0.07 -0.04 2.09 2.08 1u8xX1 GLU 111 HB3 0.03 -0.09 0.10 -0.04 1.99 1.99 1u8xX1 GLU 111 HG2 0.12 0.03 -0.44 -0.04 2.34 2.02 1u8xX1 GLU 111 HG3 -0.15 0.07 -0.05 -0.04 2.34 2.17 1u8xX1 THR 112 H -0.02 -0.04 -0.12 -0.55 8.28 7.55 1u8xX1 THR 112 HA 0.07 0.35 1.09 -0.75 4.39 5.14 1u8xX1 THR 112 HB -0.11 -0.03 0.11 -0.04 4.32 4.25 1u8xX1 THR 112 HG23 0.08 -0.00 -0.10 -0.04 1.22 1.16 1u8xX1 CYS 113 H -0.10 0.01 -0.15 -0.55 8.50 7.71 1u8xX1 CYS 113 HA 0.08 0.23 0.89 -0.75 4.58 5.03 1u8xX1 CYS 113 HB2 -0.39 -0.04 -0.02 -0.04 2.97 2.48 1u8xX1 CYS 113 HB3 -0.24 0.07 -0.01 -0.04 2.97 2.74 1u8xX1 GLY 114 H 0.06 0.12 0.10 -0.55 8.43 8.17 1u8xX1 GLY 114 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 1u8xX1 GLY 114 HA3 -0.02 0.24 0.56 -0.51 4.01 4.28 1u8xX1 PRO 115 HA 0.07 0.02 0.38 -0.51 4.44 4.39 1u8xX1 PRO 115 HB2 0.07 0.11 0.03 -0.04 2.28 2.45 1u8xX1 PRO 115 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 1u8xX1 PRO 115 HG2 0.06 0.09 0.04 -0.04 2.03 2.17 1u8xX1 PRO 115 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 1u8xX1 PRO 115 HD2 0.04 0.44 0.24 -0.04 3.68 4.35 1u8xX1 PRO 115 HD3 0.04 0.03 0.17 -0.04 3.65 3.86 1u8xX1 GLY 116 H 0.04 0.22 -0.15 -0.55 8.43 8.00 1u8xX1 GLY 116 HA2 0.08 0.02 0.52 -0.51 4.01 4.13 1u8xX1 GLY 116 HA3 0.03 0.10 0.21 -0.51 4.01 3.84 1u8xX1 GLY 117 H 0.03 0.24 -0.62 -0.55 8.43 7.55 1u8xX1 GLY 117 HA2 0.11 0.26 0.40 -0.51 4.01 4.27 1u8xX1 GLY 117 HA3 0.04 0.04 -0.29 -0.51 4.01 3.29 1u8xX1 ILE 118 H 0.05 0.38 -0.24 -0.55 8.25 7.89 1u8xX1 ILE 118 HA -0.02 -0.01 0.42 -0.75 4.18 3.82 1u8xX1 ILE 118 HB 0.06 0.08 0.08 -0.04 1.89 2.07 1u8xX1 ILE 118 HG12 -0.01 -0.00 -0.08 -0.04 1.49 1.36 1u8xX1 ILE 118 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.08 1u8xX1 ILE 118 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 1u8xX1 ILE 118 HD13 0.03 -0.02 -0.21 -0.04 0.88 0.64 1u8xX1 ALA 119 H 0.17 0.49 -0.22 -0.55 8.40 8.29 1u8xX1 ALA 119 HA 0.54 0.03 0.35 -0.75 4.34 4.50 1u8xX1 ALA 119 HB3 0.34 0.00 0.05 -0.04 1.41 1.76 1u8xX1 TYR 120 H 0.25 0.42 -0.16 -0.55 8.29 8.25 1u8xX1 TYR 120 HA 0.07 0.02 0.48 -0.75 4.56 4.38 1u8xX1 TYR 120 HB2 0.02 0.02 0.18 -0.04 3.06 3.24 1u8xX1 TYR 120 HB3 -0.00 0.06 0.21 -0.04 2.98 3.21 1u8xX1 TYR 120 HD2 -0.02 0.08 0.01 -0.04 7.15 7.18 1u8xX1 TYR 120 HE2 -0.05 -0.16 -0.05 -0.04 6.85 6.55 1u8xX1 GLY 121 H 0.02 0.61 -0.17 -0.55 8.43 8.35 1u8xX1 GLY 121 HA2 -0.24 -0.06 0.33 -0.51 4.01 3.53 1u8xX1 GLY 121 HA3 -0.13 0.01 0.26 -0.51 4.01 3.63 1u8xX1 ARG 123 HA 0.40 0.07 0.32 -0.75 4.34 4.37 1u8xX1 ARG 123 HB2 0.24 0.12 0.10 -0.04 1.90 2.32 1u8xX1 ARG 123 HB3 0.15 -0.20 -0.08 -0.04 1.80 1.62 1u8xX1 ARG 123 HG2 0.59 -0.05 -0.04 -0.04 1.67 2.13 1u8xX1 ARG 123 HG3 0.52 0.23 0.04 -0.04 1.67 2.42 1u8xX1 ARG 123 HD2 -0.51 -0.14 -0.17 -0.04 3.22 2.37 1u8xX1 ARG 123 HD3 -0.05 -0.05 -0.08 -0.04 3.22 3.00 1u8xX1 SER 124 H -0.09 0.78 -0.82 -0.55 8.46 7.78 1u8xX1 SER 124 HA -0.06 -0.16 0.28 -0.75 4.49 3.80 1u8xX1 SER 124 HB2 -0.31 0.04 0.08 -0.04 3.95 3.71 1u8xX1 SER 124 HB3 -0.24 -0.13 -0.05 -0.04 3.93 3.46 1u8xX1 ILE 125 H -0.26 0.57 0.13 -0.55 8.25 8.14 1u8xX1 ILE 125 HA -0.39 -0.01 0.27 -0.75 4.18 3.30 1u8xX1 ILE 125 HB -1.20 0.04 0.10 -0.04 1.89 0.78 1u8xX1 ILE 125 HG12 -0.52 -0.06 0.01 -0.04 1.49 0.88 1u8xX1 ILE 125 HG13 -0.42 0.13 0.07 -0.04 1.21 0.95 1u8xX1 ILE 125 HG23 -1.58 -0.01 -0.14 -0.04 0.93 -0.84 1u8xX1 ILE 125 HD13 -0.52 -0.00 -0.04 -0.04 0.88 0.28 1u8xX1 GLY 126 H -0.01 0.25 -0.13 -0.55 8.43 8.00 1u8xX1 GLY 126 HA2 0.14 0.02 0.36 -0.51 4.01 4.02 1u8xX1 GLY 126 HA3 0.26 0.12 0.27 -0.51 4.01 4.15 1u8xX1 GLY 127 H 0.03 0.34 -0.22 -0.55 8.43 8.03 1u8xX1 GLY 127 HA2 0.06 -0.01 0.44 -0.51 4.01 3.98 1u8xX1 GLY 127 HA3 0.05 -0.01 0.30 -0.51 4.01 3.84 1u8xX1 VAL 128 H -0.08 0.66 -0.04 -0.55 8.24 8.23 1u8xX1 VAL 128 HA -0.03 -0.03 0.38 -0.75 4.13 3.69 1u8xX1 VAL 128 HB -0.14 0.13 0.09 -0.04 2.12 2.15 1u8xX1 VAL 128 HG13 -0.08 0.00 -0.15 -0.04 0.97 0.70 1u8xX1 VAL 128 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.80 1u8xX1 LEU 129 H -0.14 0.61 -0.05 -0.55 8.37 8.25 1u8xX1 LEU 129 HA -0.13 0.05 0.36 -0.75 4.35 3.88 1u8xX1 LEU 129 HB2 -0.07 0.06 0.06 -0.04 1.64 1.65 1u8xX1 LEU 129 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.48 1u8xX1 LEU 129 HG -0.28 0.24 0.00 -0.04 1.64 1.56 1u8xX1 LEU 129 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1u8xX1 LEU 129 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 1u8xX1 GLU 130 H -0.09 0.38 -0.40 -0.55 8.60 7.94 1u8xX1 GLU 130 HA -0.29 0.02 0.39 -0.75 4.29 3.65 1u8xX1 GLU 130 HB2 -0.06 0.13 0.15 -0.04 2.09 2.27 1u8xX1 GLU 130 HB3 -0.07 0.12 0.17 -0.04 1.99 2.17 1u8xX1 GLU 130 HG2 -0.59 -0.04 -0.17 -0.04 2.34 1.51 1u8xX1 GLU 130 HG3 -0.22 -0.02 0.02 -0.04 2.34 2.08 1u8xX1 ILE 131 H -0.12 0.43 -0.10 -0.55 8.25 7.90 1u8xX1 ILE 131 HA -0.29 -0.04 0.37 -0.75 4.18 3.46 1u8xX1 ILE 131 HB -0.01 0.13 0.11 -0.04 1.89 2.08 1u8xX1 ILE 131 HG12 0.37 -0.08 -0.05 -0.04 1.49 1.69 1u8xX1 ILE 131 HG13 0.14 -0.05 -0.03 -0.04 1.21 1.23 1u8xX1 ILE 131 HG23 0.08 0.00 -0.20 -0.04 0.93 0.78 1u8xX1 ILE 131 HD13 0.18 0.01 -0.09 -0.04 0.88 0.94 1u8xX1 LEU 132 H -0.16 0.45 -0.24 -0.55 8.37 7.87 1u8xX1 LEU 132 HA -0.13 0.09 0.37 -0.75 4.35 3.93 1u8xX1 LEU 132 HB2 -0.10 0.00 0.02 -0.04 1.64 1.53 1u8xX1 LEU 132 HB3 -0.13 0.03 0.08 -0.04 1.64 1.58 1u8xX1 LEU 132 HG -0.10 0.04 -0.06 -0.04 1.64 1.48 1u8xX1 LEU 132 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1u8xX1 LEU 132 HD23 -0.11 -0.00 -0.30 -0.04 0.89 0.44 1u8xX1 ASP 133 H -0.23 0.43 -0.20 -0.55 8.40 7.85 1u8xX1 ASP 133 HA -0.15 0.06 0.48 -0.75 4.63 4.27 1u8xX1 ASP 133 HB2 -0.28 0.09 0.13 -0.04 2.71 2.61 1u8xX1 ASP 133 HB3 -0.15 -0.11 -0.02 -0.04 2.70 2.37 1u8xX1 TYR 134 H -0.40 0.38 -0.26 -0.55 8.29 7.46 1u8xX1 TYR 134 HA -0.19 -0.04 0.32 -0.75 4.56 3.89 1u8xX1 TYR 134 HB2 -0.97 0.23 0.10 -0.04 3.06 2.37 1u8xX1 TYR 134 HB3 -0.56 -0.08 0.04 -0.04 2.98 2.35 1u8xX1 TYR 134 HD2 -0.21 -0.00 -0.08 -0.04 7.15 6.82 1u8xX1 TYR 134 HE2 0.10 -0.06 -0.06 -0.04 6.85 6.79 1u8xX1 GLU 136 HA -0.10 -0.04 0.18 -0.75 4.29 3.58 1u8xX1 GLU 136 HB2 -0.12 0.01 0.05 -0.04 2.09 1.99 1u8xX1 GLU 136 HB3 -0.11 -0.10 0.02 -0.04 1.99 1.77 1u8xX1 GLU 136 HG2 -0.13 0.04 0.09 -0.04 2.34 2.30 1u8xX1 GLU 136 HG3 -0.12 0.27 0.10 -0.04 2.34 2.55 1u8xX1 LYS 137 H -0.17 0.43 -1.40 -0.55 8.42 6.74 1u8xX1 LYS 137 HA -0.22 0.00 0.46 -0.75 4.32 3.81 1u8xX1 LYS 137 HB2 -0.26 0.06 0.03 -0.04 1.87 1.66 1u8xX1 LYS 137 HB3 -0.56 0.05 0.09 -0.04 1.79 1.33 1u8xX1 LYS 137 HG2 -1.10 -0.03 -0.15 -0.04 1.46 0.14 1u8xX1 LYS 137 HG3 -0.34 -0.05 0.04 -0.04 1.46 1.06 1u8xX1 LYS 137 HD2 -0.18 0.00 -0.05 -0.04 1.69 1.43 1u8xX1 LYS 137 HD3 -0.44 -0.01 -0.07 -0.04 1.68 1.12 1u8xX1 LYS 137 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 1u8xX1 LYS 137 HE3 -0.23 -0.01 -0.04 -0.04 2.99 2.67 1u8xX1 TYR 138 H -0.04 0.37 0.22 -0.55 8.29 8.29 1u8xX1 TYR 138 HA -0.00 0.11 0.85 -0.75 4.56 4.76 1u8xX1 TYR 138 HB2 0.07 0.19 -0.17 -0.04 3.06 3.11 1u8xX1 TYR 138 HB3 0.03 -0.10 -0.22 -0.04 2.98 2.65 1u8xX1 TYR 138 HD2 -0.00 0.11 -0.07 -0.04 7.15 7.15 1u8xX1 TYR 138 HE2 -0.09 -0.06 -0.10 -0.04 6.85 6.56 1u8xX1 SER 139 H 0.07 0.17 -0.09 -0.55 8.46 8.06 1u8xX1 SER 139 HA 0.03 0.08 0.56 -0.75 4.49 4.41 1u8xX1 SER 139 HB2 0.07 0.05 0.13 -0.04 3.95 4.17 1u8xX1 SER 139 HB3 0.02 0.04 0.19 -0.04 3.93 4.15 1u8xX1 PRO 140 HA -0.09 0.13 0.31 -0.51 4.44 4.29 1u8xX1 PRO 140 HB2 -0.07 -0.04 -0.02 -0.04 2.28 2.11 1u8xX1 PRO 140 HB3 -0.08 0.06 0.13 -0.04 2.02 2.09 1u8xX1 PRO 140 HG2 -0.04 -0.07 0.02 -0.04 2.03 1.90 1u8xX1 PRO 140 HG3 -0.05 0.18 -0.00 -0.04 2.03 2.11 1u8xX1 PRO 140 HD2 -0.01 0.03 0.02 -0.04 3.68 3.68 1u8xX1 PRO 140 HD3 -0.01 0.13 -0.39 -0.04 3.65 3.35 1u8xX1 ASP 141 H -0.06 -0.01 -0.42 -0.55 8.40 7.36 1u8xX1 ASP 141 HA -0.17 0.22 0.83 -0.75 4.63 4.75 1u8xX1 ASP 141 HB2 -0.05 -0.03 0.03 -0.04 2.71 2.62 1u8xX1 ASP 141 HB3 -0.07 0.02 0.14 -0.04 2.70 2.75 1u8xX1 ALA 142 H -0.10 0.37 -0.07 -0.55 8.40 8.06 1u8xX1 ALA 142 HA -0.14 0.14 0.66 -0.75 4.34 4.25 1u8xX1 ALA 142 HB3 -0.02 0.04 -0.14 -0.04 1.41 1.25 1u8xX1 TRP 143 H -0.01 0.42 0.27 -0.55 7.97 8.10 1u8xX1 TRP 143 HA -0.04 0.37 0.80 -0.75 4.62 4.99 1u8xX1 TRP 143 HB2 -0.06 -0.03 0.16 -0.04 3.23 3.26 1u8xX1 TRP 143 HB3 0.06 -0.02 0.06 -0.04 3.23 3.29 1u8xX1 TRP 143 HD1 -0.28 0.02 0.04 -0.04 7.22 6.95 1u8xX1 TRP 143 HE1 -0.06 0.07 0.01 -0.04 10.20 10.18 1u8xX1 TRP 143 HE3 -0.00 -0.01 -0.22 -0.04 7.59 7.32 1u8xX1 TRP 143 HZ2 -0.02 0.01 -0.27 -0.04 7.44 7.13 1u8xX1 TRP 143 HZ3 -0.01 0.01 -0.10 -0.04 7.13 6.98 1u8xX1 TRP 143 HH2 -0.01 0.12 -0.11 -0.04 7.19 7.14 1u8xX1 LEU 145 HA -0.00 -0.09 0.37 -0.75 4.35 3.88 1u8xX1 LEU 145 HB2 -0.16 0.01 0.12 -0.04 1.64 1.56 1u8xX1 LEU 145 HB3 -0.18 -0.11 -0.04 -0.04 1.64 1.27 1u8xX1 LEU 145 HG 0.17 0.08 -0.38 -0.04 1.64 1.47 1u8xX1 LEU 145 HD13 -0.29 -0.03 -0.07 -0.04 0.93 0.50 1u8xX1 LEU 145 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1u8xX1 ASN 146 H -0.03 0.65 0.33 -0.55 8.53 8.94 1u8xX1 ASN 146 HA -0.04 0.26 0.94 -0.75 4.76 5.17 1u8xX1 ASN 146 HB2 0.00 0.06 0.03 -0.04 2.88 2.93 1u8xX1 ASN 146 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 1u8xX1 ASN 146 HD21 -0.03 0.14 -0.04 -0.04 7.03 7.06 1u8xX1 ASN 146 HD22 -0.02 -0.08 -0.05 -0.04 7.74 7.55 1u8xX1 TYR 147 H 0.01 0.61 0.36 -0.55 8.29 8.71 1u8xX1 TYR 147 HA 0.08 0.26 0.97 -0.75 4.56 5.12 1u8xX1 TYR 147 HB2 0.18 -0.16 0.19 -0.04 3.06 3.23 1u8xX1 TYR 147 HB3 0.22 -0.04 -0.00 -0.04 2.98 3.11 1u8xX1 TYR 147 HD2 0.17 0.04 0.10 -0.04 7.15 7.42 1u8xX1 TYR 147 HE2 -0.04 -0.08 -0.35 -0.04 6.85 6.34 1u8xX1 SER 148 H 0.19 0.19 0.02 -0.55 8.46 8.31 1u8xX1 SER 148 HA 0.12 -0.02 0.54 -0.75 4.49 4.38 1u8xX1 SER 148 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1u8xX1 SER 148 HB3 0.02 0.15 0.03 -0.04 3.93 4.09 1u8xX1 ASN 149 H 0.03 0.08 0.20 -0.55 8.53 8.30 1u8xX1 ASN 149 HA -0.11 -0.05 0.30 -0.75 4.76 4.15 1u8xX1 ASN 149 HB2 0.17 0.02 0.13 -0.04 2.88 3.16 1u8xX1 ASN 149 HB3 0.08 0.04 0.05 -0.04 2.79 2.92 1u8xX1 ASN 149 HD21 0.14 -0.07 0.04 -0.04 7.03 7.10 1u8xX1 ASN 149 HD22 0.12 0.00 0.04 -0.04 7.74 7.85 1u8xX1 PRO 150 HA -0.16 -0.04 0.41 -0.51 4.44 4.15 1u8xX1 PRO 150 HB2 -0.15 -0.12 0.09 -0.04 2.28 2.05 1u8xX1 PRO 150 HB3 -0.09 0.04 0.17 -0.04 2.02 2.11 1u8xX1 PRO 150 HG2 -0.13 0.12 0.16 -0.04 2.03 2.14 1u8xX1 PRO 150 HG3 -0.04 0.14 0.12 -0.04 2.03 2.20 1u8xX1 PRO 150 HD2 -0.33 -0.01 0.18 -0.04 3.68 3.48 1u8xX1 PRO 150 HD3 -0.84 0.27 0.06 -0.04 3.65 3.11 1u8xX1 ALA 151 H -0.21 0.13 0.08 -0.55 8.40 7.86 1u8xX1 ALA 151 HA -0.11 0.22 0.11 -0.75 4.34 3.81 1u8xX1 ALA 151 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.28 1u8xX1 ALA 152 H -0.19 0.05 -0.24 -0.55 8.40 7.47 1u8xX1 ALA 152 HA -0.09 0.12 0.37 -0.75 4.34 3.98 1u8xX1 ALA 152 HB3 -0.11 0.01 0.04 -0.04 1.41 1.30 1u8xX1 ILE 153 H -0.14 0.18 -0.10 -0.55 8.25 7.64 1u8xX1 ILE 153 HA -0.12 0.08 0.53 -0.75 4.18 3.92 1u8xX1 ILE 153 HB -0.16 0.10 0.16 -0.04 1.89 1.94 1u8xX1 ILE 153 HG12 -0.10 0.04 0.07 -0.04 1.49 1.46 1u8xX1 ILE 153 HG13 -0.10 -0.13 -0.01 -0.04 1.21 0.93 1u8xX1 ILE 153 HG23 -0.18 0.01 -0.09 -0.04 0.93 0.64 1u8xX1 ILE 153 HD13 -0.08 0.03 -0.03 -0.04 0.88 0.75 1u8xX1 VAL 154 H -0.17 0.47 -0.08 -0.55 8.24 7.91 1u8xX1 VAL 154 HA -0.22 0.03 0.41 -0.75 4.13 3.59 1u8xX1 VAL 154 HB -0.14 0.03 -0.07 -0.04 2.12 1.89 1u8xX1 VAL 154 HG13 -0.13 0.00 -0.18 -0.04 0.97 0.62 1u8xX1 VAL 154 HG23 -0.22 0.02 -0.20 -0.04 0.95 0.51 1u8xX1 ALA 155 H -0.11 0.51 -0.28 -0.55 8.40 7.98 1u8xX1 ALA 155 HA -0.07 0.05 0.38 -0.75 4.34 3.95 1u8xX1 ALA 155 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 1u8xX1 GLU 156 H -0.09 0.39 -0.20 -0.55 8.60 8.15 1u8xX1 GLU 156 HA -0.06 0.06 0.47 -0.75 4.29 4.00 1u8xX1 GLU 156 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.07 1u8xX1 GLU 156 HB3 -0.10 0.11 0.17 -0.04 1.99 2.14 1u8xX1 GLU 156 HG2 -0.07 -0.05 -0.15 -0.04 2.34 2.03 1u8xX1 GLU 156 HG3 -0.07 -0.00 -0.20 -0.04 2.34 2.02 1u8xX1 ALA 157 H -0.15 0.49 -0.18 -0.55 8.40 8.01 1u8xX1 ALA 157 HA -0.15 -0.01 0.51 -0.75 4.34 3.94 1u8xX1 ALA 157 HB3 -0.33 0.04 0.10 -0.04 1.41 1.18 1u8xX1 THR 158 H -0.13 0.58 -0.10 -0.55 8.28 8.09 1u8xX1 THR 158 HA -0.11 -0.02 0.40 -0.75 4.39 3.90 1u8xX1 THR 158 HB -0.07 0.06 -0.01 -0.04 4.32 4.27 1u8xX1 THR 158 HG23 -0.11 0.03 -0.04 -0.04 1.22 1.06 1u8xX1 ARG 159 H -0.07 0.54 -0.19 -0.55 8.46 8.19 1u8xX1 ARG 159 HA -0.04 0.07 0.30 -0.75 4.34 3.92 1u8xX1 ARG 159 HB2 -0.04 0.04 0.09 -0.04 1.90 1.96 1u8xX1 ARG 159 HB3 -0.05 0.08 0.15 -0.04 1.80 1.94 1u8xX1 ARG 159 HG2 -0.03 -0.03 -0.17 -0.04 1.67 1.40 1u8xX1 ARG 159 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.63 1u8xX1 ARG 159 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.13 1u8xX1 ARG 159 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 1u8xX1 ARG 160 H -0.06 0.37 -0.31 -0.55 8.46 7.91 1u8xX1 ARG 160 HA -0.03 0.04 0.54 -0.75 4.34 4.15 1u8xX1 ARG 160 HB2 -0.05 0.13 0.18 -0.04 1.90 2.12 1u8xX1 ARG 160 HB3 -0.02 -0.06 -0.05 -0.04 1.80 1.63 1u8xX1 ARG 160 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.60 1u8xX1 ARG 160 HG3 -0.04 0.05 0.02 -0.04 1.67 1.66 1u8xX1 ARG 160 HD2 -0.03 -0.07 -0.01 -0.04 3.22 3.07 1u8xX1 ARG 160 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1u8xX1 LEU 161 H -0.06 0.57 0.00 -0.55 8.37 8.34 1u8xX1 LEU 161 HA -0.01 0.06 0.48 -0.75 4.35 4.12 1u8xX1 LEU 161 HB2 -0.09 0.09 0.03 -0.04 1.64 1.63 1u8xX1 LEU 161 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.57 1u8xX1 LEU 161 HG -0.04 0.03 0.08 -0.04 1.64 1.67 1u8xX1 LEU 161 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1u8xX1 LEU 161 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 1u8xX1 ARG 162 H -0.06 0.53 -0.11 -0.55 8.46 8.28 1u8xX1 ARG 162 HA -0.05 0.08 0.70 -0.75 4.34 4.31 1u8xX1 ARG 162 HB2 -0.08 0.01 0.16 -0.04 1.90 1.95 1u8xX1 ARG 162 HB3 -0.08 -0.06 0.16 -0.04 1.80 1.78 1u8xX1 ARG 162 HG2 -0.07 -0.08 -0.47 -0.04 1.67 1.01 1u8xX1 ARG 162 HG3 -0.09 -0.04 -0.07 -0.04 1.67 1.42 1u8xX1 ARG 162 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 1u8xX1 ARG 162 HD3 -0.05 0.23 0.12 -0.04 3.22 3.47 1u8xX1 PRO 163 HA -0.04 0.16 0.26 -0.51 4.44 4.31 1u8xX1 PRO 163 HB2 -0.03 -0.05 0.00 -0.04 2.28 2.16 1u8xX1 PRO 163 HB3 -0.03 0.20 0.15 -0.04 2.02 2.30 1u8xX1 PRO 163 HG2 -0.03 -0.08 0.03 -0.04 2.03 1.91 1u8xX1 PRO 163 HG3 -0.03 0.02 0.02 -0.04 2.03 2.01 1u8xX1 PRO 163 HD2 -0.04 0.08 -0.12 -0.04 3.68 3.56 1u8xX1 PRO 163 HD3 -0.03 0.24 -0.40 -0.04 3.65 3.41 1u8xX1 ASN 164 H -0.05 0.03 -0.25 -0.55 8.53 7.71 1u8xX1 ASN 164 HA -0.05 0.22 0.81 -0.75 4.76 4.98 1u8xX1 ASN 164 HB2 -0.07 -0.01 0.01 -0.04 2.88 2.77 1u8xX1 ASN 164 HB3 -0.06 0.00 0.14 -0.04 2.79 2.82 1u8xX1 ASN 164 HD21 -0.03 -0.05 -0.09 -0.04 7.03 6.82 1u8xX1 ASN 164 HD22 -0.03 0.15 -0.13 -0.04 7.74 7.68 1u8xX1 SER 165 H -0.07 0.45 -0.18 -0.55 8.46 8.10 1u8xX1 SER 165 HA -0.15 0.07 0.39 -0.75 4.49 4.05 1u8xX1 SER 165 HB2 -0.08 0.10 0.08 -0.04 3.95 4.01 1u8xX1 SER 165 HB3 -0.11 0.01 -0.04 -0.04 3.93 3.76 1u8xX1 LYS 166 H -0.26 0.19 0.13 -0.55 8.42 7.93 1u8xX1 LYS 166 HA -0.38 0.13 0.58 -0.75 4.32 3.89 1u8xX1 LYS 166 HB2 -0.61 0.18 0.30 -0.04 1.87 1.71 1u8xX1 LYS 166 HB3 -1.71 -0.07 0.16 -0.04 1.79 0.14 1u8xX1 LYS 166 HG2 -1.16 -0.01 0.01 -0.04 1.46 0.26 1u8xX1 LYS 166 HG3 -0.51 -0.02 0.06 -0.04 1.46 0.95 1u8xX1 LYS 166 HD2 -0.46 -0.09 0.05 -0.04 1.69 1.15 1u8xX1 LYS 166 HD3 -0.59 0.19 0.00 -0.04 1.68 1.24 1u8xX1 LYS 166 HE2 -1.77 0.01 -0.19 -0.04 2.99 0.99 1u8xX1 LYS 166 HE3 -1.21 -0.06 -0.02 -0.04 2.99 1.66 1u8xX1 ILE 167 H 0.02 0.55 -0.01 -0.55 8.25 8.26 1u8xX1 ILE 167 HA 0.12 0.15 0.87 -0.75 4.18 4.56 1u8xX1 ILE 167 HB -0.02 0.01 -0.15 -0.04 1.89 1.69 1u8xX1 ILE 167 HG12 0.01 -0.06 -0.35 -0.04 1.49 1.05 1u8xX1 ILE 167 HG13 0.02 0.05 -0.01 -0.04 1.21 1.24 1u8xX1 ILE 167 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 1u8xX1 ILE 167 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 1u8xX1 LEU 168 H 0.13 0.25 0.18 -0.55 8.37 8.38 1u8xX1 LEU 168 HA 0.07 0.21 0.93 -0.75 4.35 4.81 1u8xX1 LEU 168 HB2 0.05 -0.03 0.11 -0.04 1.64 1.72 1u8xX1 LEU 168 HB3 0.01 0.02 -0.01 -0.04 1.64 1.61 1u8xX1 LEU 168 HG 0.32 -0.03 -0.33 -0.04 1.64 1.56 1u8xX1 LEU 168 HD13 -0.24 -0.01 -0.07 -0.04 0.93 0.57 1u8xX1 LEU 168 HD23 0.12 0.06 0.05 -0.04 0.89 1.07 1u8xX1 ASN 169 H 0.02 0.27 0.17 -0.55 8.53 8.44 1u8xX1 ASN 169 HA 0.01 0.30 0.88 -0.75 4.76 5.19 1u8xX1 ASN 169 HB2 -0.02 0.01 0.13 -0.04 2.88 2.96 1u8xX1 ASN 169 HB3 -0.03 -0.07 0.09 -0.04 2.79 2.74 1u8xX1 ASN 169 HD21 -0.04 0.03 -0.15 -0.04 7.03 6.83 1u8xX1 ASN 169 HD22 -0.02 0.08 -0.02 -0.04 7.74 7.74 1u8xX1 ILE 170 H 0.05 0.57 0.37 -0.55 8.25 8.69 1u8xX1 ILE 170 HA 0.02 0.13 0.84 -0.75 4.18 4.42 1u8xX1 ILE 170 HB 0.17 -0.10 -0.03 -0.04 1.89 1.88 1u8xX1 ILE 170 HG12 0.02 0.18 -0.30 -0.04 1.49 1.35 1u8xX1 ILE 170 HG13 0.22 -0.11 -0.30 -0.04 1.21 0.98 1u8xX1 ILE 170 HG23 0.02 0.02 -0.34 -0.04 0.93 0.59 1u8xX1 ILE 170 HD13 0.03 0.00 -0.26 -0.04 0.88 0.62 1u8xX1 CYS 171 H -0.03 0.39 0.13 -0.55 8.50 8.44 1u8xX1 CYS 171 HA 0.08 0.12 0.85 -0.75 4.58 4.87 1u8xX1 CYS 171 HB2 0.04 0.06 -0.25 -0.04 2.97 2.78 1u8xX1 CYS 171 HB3 0.01 0.07 -0.05 -0.04 2.97 2.95 1u8xX1 ASP 172 H -0.03 0.16 0.11 -0.55 8.40 8.09 1u8xX1 ASP 172 HA -0.67 0.27 0.54 -0.75 4.63 4.01 1u8xX1 ASP 172 HB2 -0.65 0.04 0.11 -0.04 2.71 2.17 1u8xX1 ASP 172 HB3 -0.45 0.08 -0.01 -0.04 2.70 2.28 1u8xX1 PRO 174 HA 0.43 -0.05 0.29 -0.51 4.44 4.60 1u8xX1 PRO 174 HB2 -0.08 0.13 -0.09 -0.04 2.28 2.20 1u8xX1 PRO 174 HB3 -0.18 0.06 -0.06 -0.04 2.02 1.80 1u8xX1 PRO 174 HG2 -0.22 0.13 -0.08 -0.04 2.03 1.82 1u8xX1 PRO 174 HG3 -0.16 -0.08 -0.01 -0.04 2.03 1.73 1u8xX1 PRO 174 HD2 -0.05 0.19 -0.05 -0.04 3.68 3.72 1u8xX1 PRO 174 HD3 0.07 -0.11 0.05 -0.04 3.65 3.62 1u8xX1 VAL 175 H -0.01 0.21 -0.96 -0.55 8.24 6.92 1u8xX1 VAL 175 HA 0.05 0.11 0.35 -0.75 4.13 3.89 1u8xX1 VAL 175 HB -0.01 0.09 0.19 -0.04 2.12 2.35 1u8xX1 VAL 175 HG13 0.14 -0.01 -0.04 -0.04 0.97 1.02 1u8xX1 VAL 175 HG23 -0.08 0.03 0.01 -0.04 0.95 0.87 1u8xX1 GLY 176 H 0.22 0.50 0.26 -0.55 8.43 8.86 1u8xX1 GLY 176 HA2 -0.07 0.06 0.39 -0.51 4.01 3.89 1u8xX1 GLY 176 HA3 0.10 0.01 0.29 -0.51 4.01 3.91 1u8xX1 ILE 177 H 0.06 0.08 -0.35 -0.55 8.25 7.49 1u8xX1 ILE 177 HA -0.24 0.07 0.50 -0.75 4.18 3.76 1u8xX1 ILE 177 HB 0.01 0.07 0.10 -0.04 1.89 2.03 1u8xX1 ILE 177 HG12 0.01 0.06 0.02 -0.04 1.49 1.53 1u8xX1 ILE 177 HG13 0.15 -0.10 -0.06 -0.04 1.21 1.16 1u8xX1 ILE 177 HG23 -1.16 0.03 -0.10 -0.04 0.93 -0.34 1u8xX1 ILE 177 HD13 0.21 0.01 0.08 -0.04 0.88 1.14 1u8xX1 GLU 178 H -0.08 0.53 -0.06 -0.55 8.60 8.44 1u8xX1 GLU 178 HA -0.33 0.05 0.40 -0.75 4.29 3.65 1u8xX1 GLU 178 HB2 -0.01 0.04 0.17 -0.04 2.09 2.26 1u8xX1 GLU 178 HB3 -0.06 -0.02 0.03 -0.04 1.99 1.90 1u8xX1 GLU 178 HG2 -0.23 -0.02 -0.01 -0.04 2.34 2.04 1u8xX1 GLU 178 HG3 0.14 0.04 0.01 -0.04 2.34 2.49 1u8xX1 ASP 179 H -0.09 0.53 -0.12 -0.55 8.40 8.18 1u8xX1 ASP 179 HA -0.08 -0.07 0.48 -0.75 4.63 4.20 1u8xX1 ASP 179 HB2 -0.13 0.12 0.16 -0.04 2.71 2.82 1u8xX1 ASP 179 HB3 -0.11 -0.05 -0.03 -0.04 2.70 2.47 1u8xX1 ARG 180 H -0.20 0.33 -0.28 -0.55 8.46 7.77 1u8xX1 ARG 180 HA -0.15 -0.02 0.28 -0.75 4.34 3.70 1u8xX1 ARG 180 HB2 -0.24 0.10 0.23 -0.04 1.90 1.94 1u8xX1 ARG 180 HB3 -0.11 0.02 0.11 -0.04 1.80 1.78 1u8xX1 ARG 180 HG2 -0.27 -0.02 0.09 -0.04 1.67 1.43 1u8xX1 ARG 180 HG3 -0.29 -0.07 0.03 -0.04 1.67 1.31 1u8xX1 ARG 180 HD2 -0.60 -0.00 0.04 -0.04 3.22 2.61 1u8xX1 ARG 180 HD3 -0.67 0.14 0.14 -0.04 3.22 2.78 1u8xX1 ALA 182 HA -0.07 -0.12 0.24 -0.75 4.34 3.63 1u8xX1 ALA 182 HB3 -0.06 0.01 -0.14 -0.04 1.41 1.18 1u8xX1 GLN 183 H -0.10 0.57 -0.86 -0.55 8.47 7.53 1u8xX1 GLN 183 HA -0.08 0.04 0.40 -0.75 4.36 3.97 1u8xX1 GLN 183 HB2 -0.11 0.13 0.14 -0.04 2.15 2.28 1u8xX1 GLN 183 HB3 -0.09 -0.08 0.00 -0.04 2.02 1.81 1u8xX1 GLN 183 HG2 -0.07 -0.04 -0.02 -0.04 2.40 2.22 1u8xX1 GLN 183 HG3 -0.09 0.24 -0.03 -0.04 2.39 2.47 1u8xX1 GLN 183 HE21 -0.08 -0.05 -0.03 -0.04 6.97 6.76 1u8xX1 GLN 183 HE22 -0.07 -0.00 -0.03 -0.04 7.69 7.55 1u8xX1 ILE 184 H -0.13 0.65 0.28 -0.55 8.25 8.50 1u8xX1 ILE 184 HA -0.23 -0.03 0.40 -0.75 4.18 3.56 1u8xX1 ILE 184 HB -0.16 0.05 -0.03 -0.04 1.89 1.71 1u8xX1 ILE 184 HG12 -0.59 -0.08 -0.09 -0.04 1.49 0.69 1u8xX1 ILE 184 HG13 -0.16 0.05 -0.01 -0.04 1.21 1.05 1u8xX1 ILE 184 HG23 -0.46 -0.02 -0.13 -0.04 0.93 0.28 1u8xX1 ILE 184 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.71 1u8xX1 LEU 185 H -0.10 0.20 -0.49 -0.55 8.37 7.43 1u8xX1 LEU 185 HA -0.06 0.08 0.39 -0.75 4.35 4.01 1u8xX1 LEU 185 HB2 -0.06 0.08 0.01 -0.04 1.64 1.63 1u8xX1 LEU 185 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.55 1u8xX1 LEU 185 HG -0.07 -0.03 -0.16 -0.04 1.64 1.35 1u8xX1 LEU 185 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 1u8xX1 LEU 185 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.74 1u8xX1 GLY 186 H -0.07 0.40 -0.32 -0.55 8.43 7.89 1u8xX1 GLY 186 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 1u8xX1 GLY 186 HA3 -0.04 -0.00 0.50 -0.51 4.01 3.96 1u8xX1 LEU 187 H -0.05 0.48 -0.04 -0.55 8.37 8.22 1u8xX1 LEU 187 HA -0.02 0.07 0.63 -0.75 4.35 4.28 1u8xX1 LEU 187 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.57 1u8xX1 LEU 187 HB3 -0.02 -0.09 0.08 -0.04 1.64 1.57 1u8xX1 LEU 187 HG -0.04 -0.01 -0.15 -0.04 1.64 1.41 1u8xX1 LEU 187 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 1u8xX1 LEU 187 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 1u8xX1 SER 188 H -0.02 0.11 0.15 -0.55 8.46 8.16 1u8xX1 SER 188 HA -0.02 0.15 0.47 -0.75 4.49 4.33 1u8xX1 SER 188 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 1u8xX1 SER 188 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.91 1u8xX1 SER 189 H -0.02 0.14 -0.23 -0.55 8.46 7.81 1u8xX1 SER 189 HA -0.02 0.15 0.54 -0.75 4.49 4.41 1u8xX1 SER 189 HB2 -0.00 0.22 -0.11 -0.04 3.95 4.02 1u8xX1 SER 189 HB3 -0.01 -0.05 -0.22 -0.04 3.93 3.61 1u8xX1 ARG 190 H -0.02 0.19 0.10 -0.55 8.46 8.18 1u8xX1 ARG 190 HA -0.03 0.18 0.43 -0.75 4.34 4.16 1u8xX1 ARG 190 HB2 -0.01 0.04 -0.04 -0.04 1.90 1.85 1u8xX1 ARG 190 HB3 -0.04 0.13 -0.19 -0.04 1.80 1.65 1u8xX1 ARG 190 HG2 -0.00 -0.06 0.07 -0.04 1.67 1.64 1u8xX1 ARG 190 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 1u8xX1 ARG 190 HD2 0.00 0.06 -0.00 -0.04 3.22 3.24 1u8xX1 ARG 190 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 1u8xX1 LYS 191 H 0.00 -0.00 -0.29 -0.55 8.42 7.57 1u8xX1 LYS 191 HA 0.01 0.17 0.44 -0.75 4.32 4.18 1u8xX1 LYS 191 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.73 1u8xX1 LYS 191 HB3 0.01 0.05 -0.00 -0.04 1.79 1.80 1u8xX1 LYS 191 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 1u8xX1 LYS 191 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1u8xX1 LYS 191 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1u8xX1 LYS 191 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1u8xX1 LYS 191 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1u8xX1 LYS 191 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.87 1u8xX1 GLU 192 H -0.00 0.29 -0.55 -0.55 8.60 7.80 1u8xX1 GLU 192 HA 0.00 0.10 0.59 -0.75 4.29 4.23 1u8xX1 GLU 192 HB2 -0.01 0.16 0.13 -0.04 2.09 2.33 1u8xX1 GLU 192 HB3 -0.00 -0.10 0.14 -0.04 1.99 1.98 1u8xX1 GLU 192 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1u8xX1 GLU 192 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.22 1u8xX1 LYS 194 HA 0.05 -0.07 0.27 -0.75 4.32 3.82 1u8xX1 LYS 194 HB2 0.03 -0.02 -0.08 -0.04 1.87 1.77 1u8xX1 LYS 194 HB3 0.04 -0.02 0.05 -0.04 1.79 1.83 1u8xX1 LYS 194 HG2 0.06 -0.01 -0.28 -0.04 1.46 1.18 1u8xX1 LYS 194 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 1u8xX1 LYS 194 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 1u8xX1 LYS 194 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 1u8xX1 LYS 194 HE2 0.04 -0.03 -0.09 -0.04 2.99 2.87 1u8xX1 LYS 194 HE3 0.03 0.02 -0.06 -0.04 2.99 2.95 1u8xX1 VAL 195 H 0.10 0.14 0.16 -0.55 8.24 8.09 1u8xX1 VAL 195 HA 0.16 0.29 1.13 -0.75 4.13 4.96 1u8xX1 VAL 195 HB 0.48 0.05 0.14 -0.04 2.12 2.75 1u8xX1 VAL 195 HG13 0.16 -0.01 -0.08 -0.04 0.97 1.00 1u8xX1 VAL 195 HG23 0.27 -0.03 -0.18 -0.04 0.95 0.97 1u8xX1 ARG 196 H 0.20 0.40 0.37 -0.55 8.46 8.88 1u8xX1 ARG 196 HA 0.14 0.24 0.77 -0.75 4.34 4.74 1u8xX1 ARG 196 HB2 0.14 -0.11 0.14 -0.04 1.90 2.03 1u8xX1 ARG 196 HB3 0.14 0.04 0.09 -0.04 1.80 2.03 1u8xX1 ARG 196 HG2 0.09 0.09 0.07 -0.04 1.67 1.88 1u8xX1 ARG 196 HG3 0.10 -0.00 -0.22 -0.04 1.67 1.51 1u8xX1 ARG 196 HD2 0.07 0.00 -0.05 -0.04 3.22 3.20 1u8xX1 ARG 196 HD3 0.09 -0.06 -0.05 -0.04 3.22 3.15 1u8xX1 TYR 197 H 0.17 0.40 0.23 -0.55 8.29 8.54 1u8xX1 TYR 197 HA -0.14 0.21 0.94 -0.75 4.56 4.81 1u8xX1 TYR 197 HB2 -0.43 0.01 -0.32 -0.04 3.06 2.28 1u8xX1 TYR 197 HB3 -0.19 0.01 -0.14 -0.04 2.98 2.63 1u8xX1 TYR 197 HD2 -1.41 0.07 -0.40 -0.04 7.15 5.36 1u8xX1 TYR 197 HE2 -1.16 -0.03 -0.34 -0.04 6.85 5.28 1u8xX1 TYR 198 H -0.80 0.49 0.37 -0.55 8.29 7.80 1u8xX1 TYR 198 HA 0.01 0.37 0.47 -0.75 4.56 4.66 1u8xX1 TYR 198 HB2 -0.06 -0.02 0.12 -0.04 3.06 3.06 1u8xX1 TYR 198 HB3 -0.03 0.10 0.02 -0.04 2.98 3.03 1u8xX1 TYR 198 HD2 -0.06 0.03 -0.26 -0.04 7.15 6.82 1u8xX1 TYR 198 HE2 -0.16 -0.01 -0.11 -0.04 6.85 6.53 1u8xX1 GLY 199 H 0.13 0.39 0.25 -0.55 8.43 8.65 1u8xX1 GLY 199 HA2 0.19 0.01 0.37 -0.51 4.01 4.06 1u8xX1 GLY 199 HA3 -0.05 0.10 0.83 -0.51 4.01 4.37 1u8xX1 LEU 200 H 0.14 0.62 0.26 -0.55 8.37 8.86 1u8xX1 LEU 200 HA 0.04 0.15 0.76 -0.75 4.35 4.55 1u8xX1 LEU 200 HB2 -0.05 0.06 -0.10 -0.04 1.64 1.51 1u8xX1 LEU 200 HB3 -0.05 -0.04 0.09 -0.04 1.64 1.60 1u8xX1 LEU 200 HG 0.00 0.01 -0.08 -0.04 1.64 1.53 1u8xX1 LEU 200 HD13 -0.35 -0.01 -0.12 -0.04 0.93 0.41 1u8xX1 LEU 200 HD23 0.07 0.04 -0.05 -0.04 0.89 0.91 1u8xX1 ASN 201 H -0.01 0.17 -0.01 -0.55 8.53 8.13 1u8xX1 ASN 201 HA 0.05 0.04 0.32 -0.75 4.76 4.42 1u8xX1 ASN 201 HB2 -0.05 0.14 -0.06 -0.04 2.88 2.87 1u8xX1 ASN 201 HB3 -0.12 -0.07 0.02 -0.04 2.79 2.58 1u8xX1 ASN 201 HD21 0.06 -0.05 -0.08 -0.04 7.03 6.91 1u8xX1 ASN 201 HD22 0.04 0.08 -0.07 -0.04 7.74 7.75 1u8xX1 HIS 202 H 0.24 0.12 0.09 -0.55 8.41 8.31 1u8xX1 HIS 202 HA 0.13 -0.08 0.28 -0.75 4.63 4.20 1u8xX1 HIS 202 HB2 -0.10 0.22 -0.20 -0.04 3.26 3.14 1u8xX1 HIS 202 HB3 -0.25 -0.03 0.13 -0.04 3.20 3.01 1u8xX1 HIS 202 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.89 1u8xX1 HIS 202 HE1 -0.24 0.01 -0.02 -0.04 7.75 7.45 1u8xX1 PHE 203 H 0.07 0.14 -0.22 -0.55 8.34 7.78 1u8xX1 PHE 203 HA -0.27 0.02 0.50 -0.75 4.62 4.11 1u8xX1 PHE 203 HB2 -0.12 0.18 -0.74 -0.04 3.15 2.43 1u8xX1 PHE 203 HB3 -0.13 -0.16 -0.04 -0.04 3.06 2.69 1u8xX1 PHE 203 HD2 -0.32 0.01 0.00 -0.04 7.28 6.93 1u8xX1 PHE 203 HE2 -0.75 -0.03 0.02 -0.04 7.38 6.58 1u8xX1 PHE 203 HZ -0.18 0.05 0.07 -0.04 7.32 7.21 1u8xX1 GLY 204 H -0.64 0.11 0.21 -0.55 8.43 7.55 1u8xX1 GLY 204 HA2 -0.58 0.23 0.97 -0.51 4.01 4.12 1u8xX1 GLY 204 HA3 -0.58 0.07 0.24 -0.51 4.01 3.22 1u8xX1 TRP 205 H -0.90 0.73 0.39 -0.55 7.97 7.64 1u8xX1 TRP 205 HA -0.22 0.19 1.04 -0.75 4.62 4.87 1u8xX1 TRP 205 HB2 -0.77 -0.03 0.03 -0.04 3.23 2.42 1u8xX1 TRP 205 HB3 -0.21 0.12 -0.10 -0.04 3.23 2.99 1u8xX1 TRP 205 HD1 0.02 0.07 -0.28 -0.04 7.22 6.98 1u8xX1 TRP 205 HE1 0.05 0.05 -0.15 -0.04 10.20 10.12 1u8xX1 TRP 205 HE3 -0.63 0.16 0.04 -0.04 7.59 7.13 1u8xX1 TRP 205 HZ2 -0.30 0.03 -0.10 -0.04 7.44 7.03 1u8xX1 TRP 205 HZ3 -0.09 0.07 -0.05 -0.04 7.13 7.02 1u8xX1 TRP 205 HH2 -0.31 0.02 -0.05 -0.04 7.19 6.81 1u8xX1 TRP 206 H 0.52 0.56 0.30 -0.55 7.97 8.80 1u8xX1 TRP 206 HA 0.14 0.20 0.99 -0.75 4.62 5.20 1u8xX1 TRP 206 HB2 0.14 -0.04 0.15 -0.04 3.23 3.44 1u8xX1 TRP 206 HB3 0.13 0.03 -0.00 -0.04 3.23 3.34 1u8xX1 TRP 206 HD1 0.14 0.10 -0.01 -0.04 7.22 7.40 1u8xX1 TRP 206 HE1 -0.01 0.04 -0.10 -0.04 10.20 10.08 1u8xX1 TRP 206 HE3 0.14 0.18 -0.29 -0.04 7.59 7.57 1u8xX1 TRP 206 HZ2 -0.11 0.03 -0.03 -0.04 7.44 7.29 1u8xX1 TRP 206 HZ3 0.05 0.03 -0.41 -0.04 7.13 6.77 1u8xX1 TRP 206 HH2 -0.04 -0.16 -0.00 -0.04 7.19 6.95 1u8xX1 THR 207 H 0.22 0.53 0.24 -0.55 8.28 8.72 1u8xX1 THR 207 HA 0.17 0.21 0.95 -0.75 4.39 4.97 1u8xX1 THR 207 HB 0.14 -0.00 0.05 -0.04 4.32 4.47 1u8xX1 THR 207 HG23 0.18 0.01 -0.21 -0.04 1.22 1.16 1u8xX1 SER 208 H 0.24 0.30 0.24 -0.55 8.46 8.69 1u8xX1 SER 208 HA 0.12 0.10 0.71 -0.75 4.49 4.67 1u8xX1 SER 208 HB2 0.10 0.11 -0.01 -0.04 3.95 4.10 1u8xX1 SER 208 HB3 0.12 -0.09 -0.03 -0.04 3.93 3.89 1u8xX1 ILE 209 H 0.09 0.21 0.13 -0.55 8.25 8.13 1u8xX1 ILE 209 HA 0.10 0.34 0.83 -0.75 4.18 4.70 1u8xX1 ILE 209 HB 0.04 -0.17 0.08 -0.04 1.89 1.80 1u8xX1 ILE 209 HG12 0.16 0.18 -0.06 -0.04 1.49 1.73 1u8xX1 ILE 209 HG13 0.15 -0.14 -0.51 -0.04 1.21 0.67 1u8xX1 ILE 209 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 1u8xX1 ILE 209 HD13 -0.14 -0.01 -0.11 -0.04 0.88 0.58 1u8xX1 GLN 210 H 0.06 0.78 0.26 -0.55 8.47 9.02 1u8xX1 GLN 210 HA 0.03 0.00 0.84 -0.75 4.36 4.48 1u8xX1 GLN 210 HB2 0.03 -0.06 -0.13 -0.04 2.15 1.95 1u8xX1 GLN 210 HB3 0.04 -0.13 -0.17 -0.04 2.02 1.72 1u8xX1 GLN 210 HG2 0.05 0.12 0.02 -0.04 2.40 2.55 1u8xX1 GLN 210 HG3 0.04 0.17 -0.10 -0.04 2.39 2.46 1u8xX1 GLN 210 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.87 1u8xX1 GLN 210 HE22 0.04 -0.07 -0.13 -0.04 7.69 7.49 1u8xX1 ASP 211 H 0.02 0.24 0.19 -0.55 8.40 8.29 1u8xX1 ASP 211 HA 0.01 0.52 0.91 -0.75 4.63 5.32 1u8xX1 ASP 211 HB2 0.00 -0.06 0.25 -0.04 2.71 2.87 1u8xX1 ASP 211 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 1u8xX1 GLN 212 H 0.01 0.18 0.23 -0.55 8.47 8.34 1u8xX1 GLN 212 HA 0.02 0.19 0.31 -0.75 4.36 4.12 1u8xX1 GLN 212 HB2 0.01 -0.10 0.15 -0.04 2.15 2.17 1u8xX1 GLN 212 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1u8xX1 GLN 212 HG2 0.01 0.12 0.15 -0.04 2.40 2.64 1u8xX1 GLN 212 HG3 0.01 -0.05 0.07 -0.04 2.39 2.38 1u8xX1 GLN 212 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1u8xX1 GLN 212 HE22 0.01 0.04 -0.05 -0.04 7.69 7.64 1u8xX1 GLU 213 H 0.01 0.00 -0.17 -0.55 8.60 7.89 1u8xX1 GLU 213 HA 0.01 0.14 0.45 -0.75 4.29 4.13 1u8xX1 GLU 213 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 1u8xX1 GLU 213 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 1u8xX1 GLU 213 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1u8xX1 GLU 213 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1u8xX1 GLY 214 H 0.02 0.41 -0.44 -0.55 8.43 7.88 1u8xX1 GLY 214 HA2 0.02 0.14 0.21 -0.51 4.01 3.87 1u8xX1 GLY 214 HA3 0.02 0.12 0.61 -0.51 4.01 4.24 1u8xX1 ASN 215 H 0.01 -0.05 -0.17 -0.55 8.53 7.77 1u8xX1 ASN 215 HA 0.02 0.07 0.56 -0.75 4.76 4.65 1u8xX1 ASN 215 HB2 0.01 -0.08 0.04 -0.04 2.88 2.81 1u8xX1 ASN 215 HB3 0.01 0.09 -0.02 -0.04 2.79 2.83 1u8xX1 ASN 215 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1u8xX1 ASN 215 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.66 1u8xX1 ASP 216 H 0.02 0.11 0.21 -0.55 8.40 8.19 1u8xX1 ASP 216 HA 0.03 0.20 0.72 -0.75 4.63 4.82 1u8xX1 ASP 216 HB2 0.03 0.04 0.19 -0.04 2.71 2.93 1u8xX1 ASP 216 HB3 0.02 -0.06 0.23 -0.04 2.70 2.86 1u8xX1 LEU 217 H 0.03 0.71 0.35 -0.55 8.37 8.91 1u8xX1 LEU 217 HA 0.01 0.12 0.61 -0.75 4.35 4.34 1u8xX1 LEU 217 HB2 0.01 0.10 -0.08 -0.04 1.64 1.62 1u8xX1 LEU 217 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 1u8xX1 LEU 217 HG 0.01 0.06 -0.16 -0.04 1.64 1.51 1u8xX1 LEU 217 HD13 -0.01 0.02 -0.27 -0.04 0.93 0.64 1u8xX1 LEU 217 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 1u8xX1 PRO 219 HA 0.03 0.01 0.30 -0.51 4.44 4.28 1u8xX1 PRO 219 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 1u8xX1 PRO 219 HB3 0.02 0.00 0.03 -0.04 2.02 2.04 1u8xX1 PRO 219 HG2 0.02 0.01 0.03 -0.04 2.03 2.06 1u8xX1 PRO 219 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 1u8xX1 PRO 219 HD2 0.03 0.04 -0.09 -0.04 3.68 3.62 1u8xX1 PRO 219 HD3 0.04 0.04 0.12 -0.04 3.65 3.81 1u8xX1 LYS 220 H 0.03 0.28 -0.71 -0.55 8.42 7.46 1u8xX1 LYS 220 HA 0.04 0.05 0.41 -0.75 4.32 4.06 1u8xX1 LYS 220 HB2 0.01 0.17 0.15 -0.04 1.87 2.16 1u8xX1 LYS 220 HB3 0.01 0.03 -0.08 -0.04 1.79 1.72 1u8xX1 LYS 220 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1u8xX1 LYS 220 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 1u8xX1 LYS 220 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.68 1u8xX1 LYS 220 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1u8xX1 LYS 220 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1u8xX1 LYS 220 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1u8xX1 LEU 221 H 0.03 0.52 0.21 -0.55 8.37 8.59 1u8xX1 LEU 221 HA 0.06 0.07 0.41 -0.75 4.35 4.14 1u8xX1 LEU 221 HB2 0.03 0.03 -0.03 -0.04 1.64 1.63 1u8xX1 LEU 221 HB3 0.05 0.02 -0.16 -0.04 1.64 1.50 1u8xX1 LEU 221 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 1u8xX1 LEU 221 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.73 1u8xX1 LEU 221 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1u8xX1 LYS 222 H 0.05 0.09 -0.44 -0.55 8.42 7.57 1u8xX1 LYS 222 HA 0.05 0.08 0.26 -0.75 4.32 3.96 1u8xX1 LYS 222 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 1u8xX1 LYS 222 HB3 0.04 0.04 -0.07 -0.04 1.79 1.75 1u8xX1 LYS 222 HG2 0.07 0.14 -0.11 -0.04 1.46 1.51 1u8xX1 LYS 222 HG3 0.07 -0.12 -0.16 -0.04 1.46 1.21 1u8xX1 LYS 222 HD2 0.05 -0.11 -0.03 -0.04 1.69 1.56 1u8xX1 LYS 222 HD3 0.05 0.06 0.00 -0.04 1.68 1.75 1u8xX1 LYS 222 HE2 0.08 0.22 -0.28 -0.04 2.99 2.97 1u8xX1 LYS 222 HE3 0.09 -0.09 -0.25 -0.04 2.99 2.70 1u8xX1 GLU 223 H 0.05 0.39 -0.24 -0.55 8.60 8.25 1u8xX1 GLU 223 HA 0.00 0.04 0.38 -0.75 4.29 3.96 1u8xX1 GLU 223 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 1u8xX1 GLU 223 HB3 0.05 0.06 0.12 -0.04 1.99 2.18 1u8xX1 GLU 223 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 1u8xX1 GLU 223 HG3 0.01 0.00 -0.11 -0.04 2.34 2.20 1u8xX1 HIS 224 H 0.16 0.45 -0.14 -0.55 8.41 8.33 1u8xX1 HIS 224 HA 0.11 0.00 0.47 -0.75 4.63 4.46 1u8xX1 HIS 224 HB2 0.07 -0.00 0.11 -0.04 3.26 3.40 1u8xX1 HIS 224 HB3 0.05 0.09 0.15 -0.04 3.20 3.45 1u8xX1 HIS 224 HD2 0.08 0.12 -0.19 -0.04 6.97 6.93 1u8xX1 HIS 224 HE1 -0.18 -0.13 0.01 -0.04 7.75 7.41 1u8xX1 VAL 225 H 0.11 0.74 -0.03 -0.55 8.24 8.51 1u8xX1 VAL 225 HA -0.05 0.24 0.34 -0.75 4.13 3.91 1u8xX1 VAL 225 HB -0.02 0.08 0.05 -0.04 2.12 2.19 1u8xX1 VAL 225 HG13 -0.32 -0.05 -0.18 -0.04 0.97 0.38 1u8xX1 VAL 225 HG23 0.06 0.04 -0.09 -0.04 0.95 0.92 1u8xX1 SER 226 H -0.05 0.50 -0.36 -0.55 8.46 8.00 1u8xX1 SER 226 HA -0.07 0.05 0.47 -0.75 4.49 4.19 1u8xX1 SER 226 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.89 1u8xX1 SER 226 HB3 -0.03 0.09 0.11 -0.04 3.93 4.07 1u8xX1 GLN 227 H -0.24 0.40 -0.36 -0.55 8.47 7.72 1u8xX1 GLN 227 HA -0.29 0.15 0.99 -0.75 4.36 4.46 1u8xX1 GLN 227 HB2 -1.08 0.07 0.09 -0.04 2.15 1.19 1u8xX1 GLN 227 HB3 -0.81 -0.11 0.07 -0.04 2.02 1.14 1u8xX1 GLN 227 HG2 -0.23 -0.06 -0.04 -0.04 2.40 2.02 1u8xX1 GLN 227 HG3 -0.21 0.19 -0.06 -0.04 2.39 2.26 1u8xX1 GLN 227 HE21 -0.06 -0.07 -0.02 -0.04 6.97 6.78 1u8xX1 GLN 227 HE22 -0.37 -0.02 -0.00 -0.04 7.69 7.25 1u8xX1 TYR 228 H -0.27 0.44 0.20 -0.55 8.29 8.11 1u8xX1 TYR 228 HA -0.11 0.16 0.97 -0.75 4.56 4.82 1u8xX1 TYR 228 HB2 -0.62 0.13 -0.01 -0.04 3.06 2.53 1u8xX1 TYR 228 HB3 -0.14 -0.04 0.10 -0.04 2.98 2.86 1u8xX1 TYR 228 HD2 -0.53 0.04 0.00 -0.04 7.15 6.62 1u8xX1 TYR 228 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 1u8xX1 GLY 229 H -0.11 0.41 0.17 -0.55 8.43 8.35 1u8xX1 GLY 229 HA2 -0.22 0.04 0.34 -0.51 4.01 3.65 1u8xX1 GLY 229 HA3 -0.06 0.16 0.75 -0.51 4.01 4.34 1u8xX1 TYR 230 H 0.09 0.51 0.20 -0.55 8.29 8.53 1u8xX1 TYR 230 HA 0.09 0.17 0.61 -0.75 4.56 4.68 1u8xX1 TYR 230 HB2 0.27 -0.10 0.22 -0.04 3.06 3.41 1u8xX1 TYR 230 HB3 0.00 -0.01 0.24 -0.04 2.98 3.17 1u8xX1 TYR 230 HD2 0.08 -0.01 0.00 -0.04 7.15 7.18 1u8xX1 TYR 230 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 1u8xX1 ILE 231 H 0.19 0.43 -0.71 -0.55 8.25 7.61 1u8xX1 ILE 231 HA 0.02 0.10 0.79 -0.75 4.18 4.33 1u8xX1 ILE 231 HB 0.08 0.16 0.07 -0.04 1.89 2.17 1u8xX1 ILE 231 HG12 0.08 -0.05 -0.11 -0.04 1.49 1.37 1u8xX1 ILE 231 HG13 0.14 -0.12 -0.44 -0.04 1.21 0.75 1u8xX1 ILE 231 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 1u8xX1 ILE 231 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 1u8xX1 PRO 232 HA -0.06 0.05 0.44 -0.51 4.44 4.36 1u8xX1 PRO 232 HB2 -0.07 0.01 -0.16 -0.04 2.28 2.02 1u8xX1 PRO 232 HB3 -0.09 0.07 -0.06 -0.04 2.02 1.90 1u8xX1 PRO 232 HG2 -0.09 0.00 0.01 -0.04 2.03 1.91 1u8xX1 PRO 232 HG3 -0.09 0.10 0.01 -0.04 2.03 2.00 1u8xX1 PRO 232 HD2 -0.06 0.03 0.17 -0.04 3.68 3.78 1u8xX1 PRO 232 HD3 -0.06 0.27 0.09 -0.04 3.65 3.91 1u8xX1 LYS 233 H -0.06 0.14 0.11 -0.55 8.42 8.06 1u8xX1 LYS 233 HA -0.20 0.02 0.46 -0.75 4.32 3.84 1u8xX1 LYS 233 HB2 -0.06 0.02 0.18 -0.04 1.87 1.97 1u8xX1 LYS 233 HB3 -0.08 -0.01 -0.00 -0.04 1.79 1.66 1u8xX1 LYS 233 HG2 -0.10 0.05 0.06 -0.04 1.46 1.43 1u8xX1 LYS 233 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1u8xX1 LYS 233 HD2 -0.07 -0.01 0.00 -0.04 1.69 1.56 1u8xX1 LYS 233 HD3 -0.12 -0.03 -0.01 -0.04 1.68 1.49 1u8xX1 LYS 233 HE2 -1.27 0.08 -0.01 -0.04 2.99 1.74 1u8xX1 LYS 233 HE3 -0.46 -0.01 -0.01 -0.04 2.99 2.47 1u8xX1 THR 234 H -0.11 0.14 0.14 -0.55 8.28 7.89 1u8xX1 THR 234 HA -0.05 0.03 0.04 -0.75 4.39 3.65 1u8xX1 THR 234 HB -0.04 -0.05 0.04 -0.04 4.32 4.23 1u8xX1 THR 234 HG23 -0.04 0.04 0.10 -0.04 1.22 1.28 1u8xX1 SER 242 HA 0.11 -0.06 0.24 -0.75 4.49 4.03 1u8xX1 SER 242 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1u8xX1 SER 242 HB3 -0.03 -0.18 0.07 -0.04 3.93 3.75 1u8xX1 TRP 243 H 0.39 0.12 0.09 -0.55 7.97 8.03 1u8xX1 TRP 243 HA -0.06 0.13 0.20 -0.75 4.62 4.13 1u8xX1 TRP 243 HB2 -0.08 0.04 0.07 -0.04 3.23 3.22 1u8xX1 TRP 243 HB3 -0.05 -0.00 0.12 -0.04 3.23 3.26 1u8xX1 TRP 243 HD1 -0.04 -0.05 0.05 -0.04 7.22 7.15 1u8xX1 TRP 243 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 1u8xX1 TRP 243 HE3 -0.15 0.02 -0.07 -0.04 7.59 7.34 1u8xX1 TRP 243 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.35 1u8xX1 TRP 243 HZ3 -0.21 0.01 -0.03 -0.04 7.13 6.85 1u8xX1 TRP 243 HH2 -0.05 -0.00 -0.03 -0.04 7.19 7.06 1u8xX1 ASN 244 H -0.50 -0.01 -0.43 -0.55 8.53 7.04 1u8xX1 ASN 244 HA -0.79 0.19 0.59 -0.75 4.76 4.00 1u8xX1 ASN 244 HB2 -1.20 -0.06 -0.01 -0.04 2.88 1.57 1u8xX1 ASN 244 HB3 -0.51 0.01 -0.06 -0.04 2.79 2.19 1u8xX1 ASN 244 HD21 -0.40 0.09 0.03 -0.04 7.03 6.71 1u8xX1 ASN 244 HD22 -0.36 -0.00 -0.04 -0.04 7.74 7.29 1u8xX1 ASP 245 H -0.18 0.35 -0.17 -0.55 8.40 7.86 1u8xX1 ASP 245 HA -0.14 0.04 0.59 -0.75 4.63 4.37 1u8xX1 ASP 245 HB2 -0.04 0.04 0.11 -0.04 2.71 2.79 1u8xX1 ASP 245 HB3 -0.03 0.21 0.11 -0.04 2.70 2.95 1u8xX1 THR 246 H -0.18 0.14 0.15 -0.55 8.28 7.84 1u8xX1 THR 246 HA -0.31 0.13 0.17 -0.75 4.39 3.62 1u8xX1 THR 246 HB -0.55 -0.04 0.14 -0.04 4.32 3.83 1u8xX1 THR 246 HG23 -0.63 0.01 -0.12 -0.04 1.22 0.44 1u8xX1 PHE 247 H -0.09 0.09 -0.12 -0.55 8.34 7.66 1u8xX1 PHE 247 HA 0.08 0.08 0.48 -0.75 4.62 4.50 1u8xX1 PHE 247 HB2 0.02 0.03 -0.01 -0.04 3.15 3.15 1u8xX1 PHE 247 HB3 0.10 0.10 -0.06 -0.04 3.06 3.16 1u8xX1 PHE 247 HD2 0.06 0.01 0.03 -0.04 7.28 7.34 1u8xX1 PHE 247 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.23 1u8xX1 PHE 247 HZ -0.03 -0.04 -0.06 -0.04 7.32 7.16 1u8xX1 ALA 248 H 0.04 0.11 -0.25 -0.55 8.40 7.76 1u8xX1 ALA 248 HA 0.04 0.22 0.41 -0.75 4.34 4.26 1u8xX1 ALA 248 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1u8xX1 LYS 249 H -0.11 0.48 -0.24 -0.55 8.42 7.99 1u8xX1 LYS 249 HA -0.14 0.11 0.39 -0.75 4.32 3.93 1u8xX1 LYS 249 HB2 -0.28 0.12 -0.13 -0.04 1.87 1.54 1u8xX1 LYS 249 HB3 -0.22 0.06 -0.03 -0.04 1.79 1.55 1u8xX1 LYS 249 HG2 -0.32 -0.02 -0.06 -0.04 1.46 1.02 1u8xX1 LYS 249 HG3 -0.23 -0.12 -0.07 -0.04 1.46 1.00 1u8xX1 LYS 249 HD2 -0.37 -0.09 0.09 -0.04 1.69 1.28 1u8xX1 LYS 249 HD3 -0.49 0.17 0.08 -0.04 1.68 1.40 1u8xX1 LYS 249 HE2 -0.55 0.02 -0.00 -0.04 2.99 2.42 1u8xX1 LYS 249 HE3 -0.51 -0.03 -0.00 -0.04 2.99 2.40 1u8xX1 ALA 250 H -0.08 0.28 -0.36 -0.55 8.40 7.68 1u8xX1 ALA 250 HA -0.04 -0.05 0.39 -0.75 4.34 3.89 1u8xX1 ALA 250 HB3 -0.22 0.02 0.07 -0.04 1.41 1.25 1u8xX1 ARG 251 H -0.10 0.44 -0.45 -0.55 8.46 7.80 1u8xX1 ARG 251 HA -0.09 0.11 0.51 -0.75 4.34 4.12 1u8xX1 ARG 251 HB2 -0.09 0.08 0.02 -0.04 1.90 1.88 1u8xX1 ARG 251 HB3 -0.08 0.04 0.06 -0.04 1.80 1.78 1u8xX1 ARG 251 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1u8xX1 ARG 251 HG3 -0.04 -0.04 -0.32 -0.04 1.67 1.23 1u8xX1 ARG 251 HD2 -0.06 -0.03 -0.10 -0.04 3.22 2.99 1u8xX1 ARG 251 HD3 -0.09 0.02 -0.35 -0.04 3.22 2.76 1u8xX1 ASP 252 H -0.05 0.34 -0.06 -0.55 8.40 8.08 1u8xX1 ASP 252 HA 0.05 0.06 0.48 -0.75 4.63 4.47 1u8xX1 ASP 252 HB2 -0.26 0.12 0.14 -0.04 2.71 2.67 1u8xX1 ASP 252 HB3 -0.21 -0.04 -0.00 -0.04 2.70 2.41 1u8xX1 VAL 253 H 0.07 0.34 -0.16 -0.55 8.24 7.94 1u8xX1 VAL 253 HA 0.33 0.02 0.33 -0.75 4.13 4.06 1u8xX1 VAL 253 HB 0.08 0.10 0.08 -0.04 2.12 2.34 1u8xX1 VAL 253 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 1u8xX1 VAL 253 HG23 0.16 0.02 -0.11 -0.04 0.95 0.98 1u8xX1 GLN 254 H 0.06 0.57 -0.22 -0.55 8.47 8.33 1u8xX1 GLN 254 HA 0.17 -0.02 0.21 -0.75 4.36 3.97 1u8xX1 GLN 254 HB2 0.01 0.08 0.12 -0.04 2.15 2.31 1u8xX1 GLN 254 HB3 0.01 0.10 0.03 -0.04 2.02 2.12 1u8xX1 GLN 254 HG2 0.13 0.09 0.13 -0.04 2.40 2.70 1u8xX1 GLN 254 HG3 0.04 -0.11 0.03 -0.04 2.39 2.31 1u8xX1 GLN 254 HE21 0.05 -0.06 0.07 -0.04 6.97 6.98 1u8xX1 GLN 254 HE22 0.10 0.58 0.12 -0.04 7.69 8.45 1u8xX1 ALA 255 H 0.08 0.32 -0.41 -0.55 8.40 7.84 1u8xX1 ALA 255 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1u8xX1 ALA 255 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1u8xX1 ALA 256 H 0.12 0.34 -0.34 -0.55 8.40 7.98 1u8xX1 ALA 256 HA -0.07 -0.02 0.51 -0.75 4.34 4.01 1u8xX1 ALA 256 HB3 0.15 0.02 0.07 -0.04 1.41 1.60 1u8xX1 ASP 257 H 0.08 0.50 -0.51 -0.55 8.40 7.93 1u8xX1 ASP 257 HA -0.09 0.06 0.64 -0.75 4.63 4.48 1u8xX1 ASP 257 HB2 0.02 0.01 -0.20 -0.04 2.71 2.49 1u8xX1 ASP 257 HB3 0.17 0.04 0.02 -0.04 2.70 2.88 1u8xX1 PRO 258 HA 0.04 0.24 0.38 -0.51 4.44 4.59 1u8xX1 PRO 258 HB2 0.01 -0.04 0.01 -0.04 2.28 2.21 1u8xX1 PRO 258 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1u8xX1 PRO 258 HG2 -0.02 -0.05 0.07 -0.04 2.03 1.99 1u8xX1 PRO 258 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 1u8xX1 PRO 258 HD2 -0.04 -0.01 0.14 -0.04 3.68 3.72 1u8xX1 PRO 258 HD3 -0.04 0.34 -0.09 -0.04 3.65 3.81 1u8xX1 ASP 259 H 0.02 0.01 -0.34 -0.55 8.40 7.54 1u8xX1 ASP 259 HA 0.04 0.08 0.47 -0.75 4.63 4.48 1u8xX1 ASP 259 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 1u8xX1 ASP 259 HB3 0.04 0.02 0.12 -0.04 2.70 2.84 1u8xX1 THR 260 H 0.11 0.44 -0.27 -0.55 8.28 8.01 1u8xX1 THR 260 HA 0.17 0.23 0.94 -0.75 4.39 4.98 1u8xX1 THR 260 HB 0.30 0.06 0.10 -0.04 4.32 4.74 1u8xX1 THR 260 HG23 0.06 -0.05 -0.21 -0.04 1.22 0.98 1u8xX1 LEU 261 H 0.35 0.45 0.24 -0.55 8.37 8.87 1u8xX1 LEU 261 HA 0.25 0.23 0.73 -0.75 4.35 4.81 1u8xX1 LEU 261 HB2 0.38 -0.09 0.08 -0.04 1.64 1.97 1u8xX1 LEU 261 HB3 0.35 0.04 -0.04 -0.04 1.64 1.95 1u8xX1 LEU 261 HG 0.17 0.00 -0.38 -0.04 1.64 1.40 1u8xX1 LEU 261 HD13 0.07 -0.03 -0.19 -0.04 0.93 0.74 1u8xX1 LEU 261 HD23 0.11 0.03 -0.11 -0.04 0.89 0.89 1u8xX1 PRO 262 HA -0.16 0.16 0.85 -0.51 4.44 4.79 1u8xX1 PRO 262 HB2 -0.04 0.12 -0.09 -0.04 2.28 2.23 1u8xX1 PRO 262 HB3 0.06 0.05 -0.07 -0.04 2.02 2.02 1u8xX1 PRO 262 HG2 0.15 -0.05 -0.01 -0.04 2.03 2.08 1u8xX1 PRO 262 HG3 0.11 0.03 -0.13 -0.04 2.03 2.00 1u8xX1 PRO 262 HD2 0.19 0.09 0.16 -0.04 3.68 4.08 1u8xX1 PRO 262 HD3 0.21 0.26 0.06 -0.04 3.65 4.14 1u8xX1 ASN 263 H -0.29 0.73 0.33 -0.55 8.53 8.76 1u8xX1 ASN 263 HA 0.34 0.05 0.59 -0.75 4.76 4.98 1u8xX1 ASN 263 HB2 -0.17 0.15 0.12 -0.04 2.88 2.94 1u8xX1 ASN 263 HB3 -0.21 -0.11 0.10 -0.04 2.79 2.53 1u8xX1 ASN 263 HD21 0.15 -0.01 0.02 -0.04 7.03 7.15 1u8xX1 ASN 263 HD22 0.07 0.13 -0.03 -0.04 7.74 7.88 1u8xX1 THR 264 H 0.10 0.15 0.10 -0.55 8.28 8.08 1u8xX1 THR 264 HA 0.02 0.19 0.30 -0.75 4.39 4.14 1u8xX1 THR 264 HB -0.31 0.03 -0.04 -0.04 4.32 3.97 1u8xX1 THR 264 HG23 0.06 0.03 -0.00 -0.04 1.22 1.26 1u8xX1 TYR 265 H 0.04 0.02 -0.29 -0.55 8.29 7.50 1u8xX1 TYR 265 HA 0.21 0.06 0.39 -0.75 4.56 4.46 1u8xX1 TYR 265 HB2 0.05 -0.10 -0.09 -0.04 3.06 2.88 1u8xX1 TYR 265 HB3 0.28 0.19 0.03 -0.04 2.98 3.44 1u8xX1 TYR 265 HD2 -0.04 -0.02 0.01 -0.04 7.15 7.06 1u8xX1 TYR 265 HE2 -0.28 -0.02 -0.02 -0.04 6.85 6.49 1u8xX1 LEU 266 H -0.01 0.34 -0.55 -0.55 8.37 7.61 1u8xX1 LEU 266 HA 0.09 0.07 0.39 -0.75 4.35 4.14 1u8xX1 LEU 266 HB2 -0.13 0.19 0.01 -0.04 1.64 1.67 1u8xX1 LEU 266 HB3 -0.10 0.00 0.01 -0.04 1.64 1.51 1u8xX1 LEU 266 HG -0.55 -0.16 0.01 -0.04 1.64 0.90 1u8xX1 LEU 266 HD13 -1.14 0.03 0.01 -0.04 0.93 -0.22 1u8xX1 LEU 266 HD23 -1.14 0.01 -0.01 -0.04 0.89 -0.29 1u8xX1 GLN 267 H -0.01 0.45 -0.38 -0.55 8.47 7.97 1u8xX1 GLN 267 HA 0.18 0.05 0.47 -0.75 4.36 4.30 1u8xX1 GLN 267 HB2 -0.17 0.03 -0.01 -0.04 2.15 1.95 1u8xX1 GLN 267 HB3 -0.14 0.06 0.04 -0.04 2.02 1.94 1u8xX1 GLN 267 HG2 -0.52 -0.01 0.01 -0.04 2.40 1.84 1u8xX1 GLN 267 HG3 -0.91 0.02 -0.30 -0.04 2.39 1.15 1u8xX1 GLN 267 HE21 -0.39 -0.12 -0.03 -0.04 6.97 6.39 1u8xX1 GLN 267 HE22 -0.79 -0.06 -0.07 -0.04 7.69 6.73 1u8xX1 TYR 268 H 0.04 0.42 -0.23 -0.55 8.29 7.97 1u8xX1 TYR 268 HA -0.05 0.15 0.30 -0.75 4.56 4.21 1u8xX1 TYR 268 HB2 -0.29 0.09 0.03 -0.04 3.06 2.85 1u8xX1 TYR 268 HB3 -0.27 -0.03 0.00 -0.04 2.98 2.64 1u8xX1 TYR 268 HD2 0.09 0.15 0.03 -0.04 7.15 7.38 1u8xX1 TYR 268 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.71 1u8xX1 TYR 269 H 0.21 0.21 -0.55 -0.55 8.29 7.61 1u8xX1 TYR 269 HA 0.14 0.13 0.67 -0.75 4.56 4.74 1u8xX1 TYR 269 HB2 0.05 0.08 0.10 -0.04 3.06 3.25 1u8xX1 TYR 269 HB3 0.17 0.01 0.02 -0.04 2.98 3.15 1u8xX1 TYR 269 HD2 0.19 0.01 0.02 -0.04 7.15 7.32 1u8xX1 TYR 269 HE2 0.22 -0.00 0.00 -0.04 6.85 7.03 1u8xX1 LEU 270 H 0.11 0.41 0.11 -0.55 8.37 8.46 1u8xX1 LEU 270 HA -0.07 0.14 0.71 -0.75 4.35 4.38 1u8xX1 LEU 270 HB2 -0.10 -0.00 0.06 -0.04 1.64 1.56 1u8xX1 LEU 270 HB3 -0.44 -0.01 0.06 -0.04 1.64 1.22 1u8xX1 LEU 270 HG 0.06 0.06 0.03 -0.04 1.64 1.75 1u8xX1 LEU 270 HD13 0.19 -0.01 -0.01 -0.04 0.93 1.06 1u8xX1 LEU 270 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 1u8xX1 PHE 271 H 0.10 0.38 -0.16 -0.55 8.34 8.11 1u8xX1 PHE 271 HA 0.05 0.15 0.77 -0.75 4.62 4.84 1u8xX1 PHE 271 HB2 -0.06 0.08 0.15 -0.04 3.15 3.28 1u8xX1 PHE 271 HB3 0.00 -0.13 0.15 -0.04 3.06 3.04 1u8xX1 PHE 271 HD2 0.04 -0.04 -0.03 -0.04 7.28 7.20 1u8xX1 PHE 271 HE2 0.07 -0.03 -0.20 -0.04 7.38 7.18 1u8xX1 PHE 271 HZ 0.07 0.08 -0.14 -0.04 7.32 7.29 1u8xX1 PRO 272 HA 0.07 0.07 0.29 -0.51 4.44 4.36 1u8xX1 PRO 272 HB2 0.07 0.03 0.05 -0.04 2.28 2.39 1u8xX1 PRO 272 HB3 0.05 0.12 0.16 -0.04 2.02 2.31 1u8xX1 PRO 272 HG2 0.07 -0.04 0.04 -0.04 2.03 2.06 1u8xX1 PRO 272 HG3 0.07 0.22 -0.01 -0.04 2.03 2.27 1u8xX1 PRO 272 HD2 0.05 0.12 -0.21 -0.04 3.68 3.59 1u8xX1 PRO 272 HD3 0.05 0.12 -0.73 -0.04 3.65 3.04 1u8xX1 ASP 273 H 0.10 0.09 -0.14 -0.55 8.40 7.90 1u8xX1 ASP 273 HA 0.07 0.17 0.47 -0.75 4.63 4.59 1u8xX1 ASP 273 HB2 0.09 -0.02 0.02 -0.04 2.71 2.76 1u8xX1 ASP 273 HB3 0.08 0.06 0.08 -0.04 2.70 2.88 1u8xX1 ASP 274 H 0.12 0.12 -0.34 -0.55 8.40 7.75 1u8xX1 ASP 274 HA 0.05 0.02 0.33 -0.75 4.63 4.28 1u8xX1 ASP 274 HB2 -0.05 0.25 0.10 -0.04 2.71 2.98 1u8xX1 ASP 274 HB3 -0.32 -0.06 0.07 -0.04 2.70 2.35 1u8xX1 VAL 276 HA 0.05 -0.15 0.25 -0.75 4.13 3.53 1u8xX1 VAL 276 HB 0.05 0.14 0.02 -0.04 2.12 2.29 1u8xX1 VAL 276 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1u8xX1 VAL 276 HG23 0.06 0.11 -0.29 -0.04 0.95 0.79 1u8xX1 LYS 277 H 0.02 0.45 -0.70 -0.55 8.42 7.64 1u8xX1 LYS 277 HA 0.02 0.15 0.60 -0.75 4.32 4.34 1u8xX1 LYS 277 HB2 0.03 0.07 0.07 -0.04 1.87 2.00 1u8xX1 LYS 277 HB3 0.04 -0.10 0.15 -0.04 1.79 1.84 1u8xX1 LYS 277 HG2 0.04 -0.05 -0.07 -0.04 1.46 1.34 1u8xX1 LYS 277 HG3 0.05 0.21 -0.06 -0.04 1.46 1.61 1u8xX1 LYS 277 HD2 0.08 0.04 -0.03 -0.04 1.69 1.75 1u8xX1 LYS 277 HD3 0.07 -0.10 -0.00 -0.04 1.68 1.61 1u8xX1 LYS 277 HE2 0.06 -0.09 -0.02 -0.04 2.99 2.90 1u8xX1 LYS 277 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1u8xX1 LYS 278 H -0.01 0.15 -0.09 -0.55 8.42 7.90 1u8xX1 LYS 278 HA -0.05 0.08 0.67 -0.75 4.32 4.26 1u8xX1 LYS 278 HB2 -0.10 0.14 -0.03 -0.04 1.87 1.85 1u8xX1 LYS 278 HB3 -0.03 -0.06 -0.12 -0.04 1.79 1.54 1u8xX1 LYS 278 HG2 -0.10 -0.04 0.03 -0.04 1.46 1.32 1u8xX1 LYS 278 HG3 -0.19 0.08 -0.04 -0.04 1.46 1.26 1u8xX1 LYS 278 HD2 -0.04 -0.04 -0.13 -0.04 1.69 1.44 1u8xX1 LYS 278 HD3 -0.09 -0.09 -0.04 -0.04 1.68 1.42 1u8xX1 LYS 278 HE2 -0.17 -0.06 0.02 -0.04 2.99 2.74 1u8xX1 LYS 278 HE3 -0.18 0.11 -0.05 -0.04 2.99 2.83 1u8xX1 SER 279 H 0.01 0.16 -0.13 -0.55 8.46 7.95 1u8xX1 SER 279 HA 0.02 0.03 0.63 -0.75 4.49 4.41 1u8xX1 SER 279 HB2 0.02 0.03 -0.18 -0.04 3.95 3.78 1u8xX1 SER 279 HB3 0.02 -0.10 0.05 -0.04 3.93 3.86 1u8xX1 ASN 280 H 0.04 0.16 0.07 -0.55 8.53 8.26 1u8xX1 ASN 280 HA 0.03 0.18 0.62 -0.75 4.76 4.83 1u8xX1 ASN 280 HB2 0.05 0.07 0.13 -0.04 2.88 3.09 1u8xX1 ASN 280 HB3 0.10 0.21 0.16 -0.04 2.79 3.22 1u8xX1 ASN 280 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1u8xX1 ASN 280 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 1u8xX1 PRO 281 HA 0.01 0.09 0.32 -0.51 4.44 4.36 1u8xX1 PRO 281 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.18 1u8xX1 PRO 281 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1u8xX1 PRO 281 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 1u8xX1 PRO 281 HG3 0.02 0.20 0.07 -0.04 2.03 2.27 1u8xX1 PRO 281 HD2 0.02 -0.02 0.19 -0.04 3.68 3.83 1u8xX1 PRO 281 HD3 0.02 0.41 0.36 -0.04 3.65 4.40 1u8xX1 ASN 282 H 0.03 0.07 -0.25 -0.55 8.53 7.83 1u8xX1 ASN 282 HA 0.02 0.16 0.68 -0.75 4.76 4.87 1u8xX1 ASN 282 HB2 0.02 -0.00 0.04 -0.04 2.88 2.89 1u8xX1 ASN 282 HB3 0.05 -0.00 -0.04 -0.04 2.79 2.76 1u8xX1 ASN 282 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1u8xX1 ASN 282 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1u8xX1 HIS 283 H 0.09 0.12 -0.39 -0.55 8.41 7.69 1u8xX1 HIS 283 HA -0.01 0.11 0.80 -0.75 4.63 4.78 1u8xX1 HIS 283 HB2 -0.00 -0.02 -0.19 -0.04 3.26 3.01 1u8xX1 HIS 283 HB3 -0.01 -0.03 0.15 -0.04 3.20 3.27 1u8xX1 HIS 283 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 1u8xX1 HIS 283 HE1 -0.02 0.02 -0.20 -0.04 7.75 7.50 1u8xX1 THR 284 H -0.11 0.11 -0.02 -0.55 8.28 7.72 1u8xX1 THR 284 HA -0.02 0.19 0.43 -0.75 4.39 4.23 1u8xX1 THR 284 HB -0.03 -0.15 0.18 -0.04 4.32 4.27 1u8xX1 THR 284 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 1u8xX1 ARG 285 H -0.04 0.22 0.16 -0.55 8.46 8.25 1u8xX1 ARG 285 HA -0.05 0.12 0.42 -0.75 4.34 4.07 1u8xX1 ARG 285 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 1u8xX1 ARG 285 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.82 1u8xX1 ARG 285 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.63 1u8xX1 ARG 285 HG3 -0.04 -0.01 -0.16 -0.04 1.67 1.42 1u8xX1 ARG 285 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.20 1u8xX1 ARG 285 HD3 0.01 0.04 0.01 -0.04 3.22 3.25 1u8xX1 ALA 286 H -0.09 0.12 -0.17 -0.55 8.40 7.71 1u8xX1 ALA 286 HA -0.22 0.05 0.45 -0.75 4.34 3.86 1u8xX1 ALA 286 HB3 -0.08 0.04 -0.05 -0.04 1.41 1.28 1u8xX1 ASN 287 H -0.21 0.10 -0.36 -0.55 8.53 7.51 1u8xX1 ASN 287 HA -0.19 0.09 0.55 -0.75 4.76 4.46 1u8xX1 ASN 287 HB2 -0.89 0.17 -0.07 -0.04 2.88 2.05 1u8xX1 ASN 287 HB3 -0.76 0.02 0.01 -0.04 2.79 2.02 1u8xX1 ASN 287 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.92 1u8xX1 ASN 287 HD22 -0.11 0.03 -0.02 -0.04 7.74 7.60 1u8xX1 GLU 288 H -0.18 0.32 -0.11 -0.55 8.60 8.09 1u8xX1 GLU 288 HA 0.05 0.08 0.55 -0.75 4.29 4.22 1u8xX1 GLU 288 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 1u8xX1 GLU 288 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1u8xX1 GLU 288 HG2 0.14 -0.00 -0.00 -0.04 2.34 2.43 1u8xX1 GLU 288 HG3 0.02 0.18 -0.10 -0.04 2.34 2.40 1u8xX1 VAL 289 H -0.17 0.32 -0.42 -0.55 8.24 7.42 1u8xX1 VAL 289 HA -0.07 0.03 0.51 -0.75 4.13 3.84 1u8xX1 VAL 289 HB -0.44 0.14 0.17 -0.04 2.12 1.96 1u8xX1 VAL 289 HG13 -0.39 -0.04 0.10 -0.04 0.97 0.60 1u8xX1 VAL 289 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.84 1u8xX1 GLU 291 HA 0.04 -0.09 0.24 -0.75 4.29 3.73 1u8xX1 GLU 291 HB2 0.06 0.17 0.13 -0.04 2.09 2.41 1u8xX1 GLU 291 HB3 0.03 0.00 -0.08 -0.04 1.99 1.90 1u8xX1 GLU 291 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1u8xX1 GLU 291 HG3 0.06 -0.03 0.04 -0.04 2.34 2.37 1u8xX1 GLY 292 H 0.00 0.38 -0.51 -0.55 8.43 7.75 1u8xX1 GLY 292 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 1u8xX1 GLY 292 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 1u8xX1 ARG 293 H 0.07 0.31 -0.00 -0.55 8.46 8.28 1u8xX1 ARG 293 HA 0.45 0.13 0.87 -0.75 4.34 5.04 1u8xX1 ARG 293 HB2 0.15 0.05 0.24 -0.04 1.90 2.30 1u8xX1 ARG 293 HB3 0.23 -0.08 0.19 -0.04 1.80 2.10 1u8xX1 ARG 293 HG2 0.25 0.00 0.05 -0.04 1.67 1.94 1u8xX1 ARG 293 HG3 0.22 0.04 -0.12 -0.04 1.67 1.77 1u8xX1 ARG 293 HD2 0.18 0.01 0.00 -0.04 3.22 3.36 1u8xX1 ARG 293 HD3 0.14 0.01 0.02 -0.04 3.22 3.35 1u8xX1 GLU 294 H 0.18 0.12 0.12 -0.55 8.60 8.47 1u8xX1 GLU 294 HA 0.30 -0.06 0.32 -0.75 4.29 4.09 1u8xX1 GLU 294 HB2 0.24 -0.01 0.06 -0.04 2.09 2.33 1u8xX1 GLU 294 HB3 0.15 0.07 -0.09 -0.04 1.99 2.08 1u8xX1 GLU 294 HG2 0.25 0.03 -0.02 -0.04 2.34 2.56 1u8xX1 GLU 294 HG3 0.44 0.02 -0.13 -0.04 2.34 2.62 1u8xX1 ALA 295 H 0.16 0.17 0.09 -0.55 8.40 8.27 1u8xX1 ALA 295 HA 0.07 0.03 -0.09 -0.75 4.34 3.59 1u8xX1 ALA 295 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1u8xX1 PHE 296 H 0.25 0.46 -0.15 -0.55 8.34 8.35 1u8xX1 PHE 296 HA 0.02 0.01 0.54 -0.75 4.62 4.44 1u8xX1 PHE 296 HB2 0.04 0.23 0.15 -0.04 3.15 3.52 1u8xX1 PHE 296 HB3 0.06 -0.13 0.14 -0.04 3.06 3.10 1u8xX1 PHE 296 HD2 0.04 -0.04 0.11 -0.04 7.28 7.35 1u8xX1 PHE 296 HE2 0.03 -0.05 -0.00 -0.04 7.38 7.31 1u8xX1 PHE 296 HZ 0.03 0.05 -0.08 -0.04 7.32 7.27 1u8xX1 ILE 297 H 0.07 0.20 -0.18 -0.55 8.25 7.79 1u8xX1 ILE 297 HA -0.32 0.05 0.55 -0.75 4.18 3.70 1u8xX1 ILE 297 HB -0.15 -0.01 0.07 -0.04 1.89 1.76 1u8xX1 ILE 297 HG12 0.10 -0.02 0.08 -0.04 1.49 1.62 1u8xX1 ILE 297 HG13 0.08 0.01 -0.02 -0.04 1.21 1.23 1u8xX1 ILE 297 HG23 -0.65 0.02 -0.00 -0.04 0.93 0.26 1u8xX1 ILE 297 HD13 0.08 0.01 0.11 -0.04 0.88 1.04 1u8xX1 PHE 298 H 0.21 0.47 0.05 -0.55 8.34 8.52 1u8xX1 PHE 298 HA 0.01 0.06 0.55 -0.75 4.62 4.48 1u8xX1 PHE 298 HB2 0.05 -0.01 0.04 -0.04 3.15 3.19 1u8xX1 PHE 298 HB3 0.07 0.01 -0.06 -0.04 3.06 3.05 1u8xX1 PHE 298 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.24 1u8xX1 PHE 298 HE2 0.03 0.00 0.04 -0.04 7.38 7.41 1u8xX1 PHE 298 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 1u8xX1 SER 299 H -0.06 0.03 -1.07 -0.55 8.46 6.82 1u8xX1 SER 299 HA -0.15 -0.14 -0.15 -0.75 4.49 3.29 1u8xX1 SER 299 HB2 -0.24 0.11 0.25 -0.04 3.95 4.02 1u8xX1 SER 299 HB3 -0.15 -0.06 0.26 -0.04 3.93 3.93 1u8xX1 GLN 300 H -0.09 0.21 0.33 -0.55 8.47 8.37 1u8xX1 GLN 300 HA -0.05 0.14 0.83 -0.75 4.36 4.52 1u8xX1 GLN 300 HB2 -0.22 -0.06 0.19 -0.04 2.15 2.02 1u8xX1 GLN 300 HB3 -0.08 -0.09 0.17 -0.04 2.02 1.98 1u8xX1 GLN 300 HG2 -0.01 0.40 0.18 -0.04 2.40 2.93 1u8xX1 GLN 300 HG3 -0.08 -0.11 0.03 -0.04 2.39 2.18 1u8xX1 GLN 300 HE21 0.07 -0.05 0.05 -0.04 6.97 7.00 1u8xX1 GLN 300 HE22 0.17 0.03 0.05 -0.04 7.69 7.90 1u8xX1 CYS 301 H -0.06 0.45 0.28 -0.55 8.50 8.62 1u8xX1 CYS 301 HA -0.08 0.07 0.67 -0.75 4.58 4.48 1u8xX1 CYS 301 HB2 0.01 -0.06 0.02 -0.04 2.97 2.91 1u8xX1 CYS 301 HB3 -0.02 0.22 0.13 -0.04 2.97 3.26 1u8xX1 ASP 302 H -0.06 0.02 -0.51 -0.55 8.40 7.29 1u8xX1 ASP 302 HA -0.04 0.09 0.37 -0.75 4.63 4.30 1u8xX1 ASP 302 HB2 -0.07 0.28 0.07 -0.04 2.71 2.95 1u8xX1 ASP 302 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.67 1u8xX1 ILE 304 HA -0.06 -0.06 0.34 -0.75 4.18 3.65 1u8xX1 ILE 304 HB -0.14 0.00 0.14 -0.04 1.89 1.85 1u8xX1 ILE 304 HG12 -0.05 0.22 0.21 -0.04 1.49 1.83 1u8xX1 ILE 304 HG13 -0.05 -0.10 0.09 -0.04 1.21 1.11 1u8xX1 ILE 304 HG23 -0.28 0.07 -0.01 -0.04 0.93 0.67 1u8xX1 ILE 304 HD13 0.00 -0.03 0.19 -0.04 0.88 1.00 1u8xX1 THR 305 H -0.07 0.41 -1.01 -0.55 8.28 7.07 1u8xX1 THR 305 HA -0.08 0.12 0.49 -0.75 4.39 4.17 1u8xX1 THR 305 HB -0.04 0.04 0.07 -0.04 4.32 4.35 1u8xX1 THR 305 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.12 1u8xX1 ARG 306 H -0.04 0.36 0.28 -0.55 8.46 8.51 1u8xX1 ARG 306 HA -0.02 0.06 0.45 -0.75 4.34 4.07 1u8xX1 ARG 306 HB2 -0.03 0.23 0.17 -0.04 1.90 2.24 1u8xX1 ARG 306 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.66 1u8xX1 ARG 306 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1u8xX1 ARG 306 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.64 1u8xX1 ARG 306 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 1u8xX1 ARG 306 HD3 -0.02 0.09 0.03 -0.04 3.22 3.27 1u8xX1 GLU 307 H -0.03 0.08 -0.06 -0.55 8.60 8.05 1u8xX1 GLU 307 HA -0.02 0.01 0.43 -0.75 4.29 3.96 1u8xX1 GLU 307 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 1u8xX1 GLU 307 HB3 -0.02 -0.02 -0.11 -0.04 1.99 1.80 1u8xX1 GLU 307 HG2 -0.01 -0.00 -0.13 -0.04 2.34 2.16 1u8xX1 GLU 307 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 1u8xX1 GLN 308 H -0.05 0.22 -0.59 -0.55 8.47 7.50 1u8xX1 GLN 308 HA -0.06 0.15 0.34 -0.75 4.36 4.04 1u8xX1 GLN 308 HB2 -0.03 0.11 -0.17 -0.04 2.15 2.01 1u8xX1 GLN 308 HB3 -0.02 0.04 0.31 -0.04 2.02 2.30 1u8xX1 GLN 308 HG2 -0.03 -0.08 0.08 -0.04 2.40 2.33 1u8xX1 GLN 308 HG3 -0.05 -0.03 0.07 -0.04 2.39 2.34 1u8xX1 GLN 308 HE21 -0.04 -0.13 0.11 -0.04 6.97 6.87 1u8xX1 GLN 308 HE22 -0.05 0.16 0.16 -0.04 7.69 7.92 1u8xX1 SER 309 H -0.04 0.23 0.00 -0.55 8.46 8.11 1u8xX1 SER 309 HA -0.01 0.11 0.38 -0.75 4.49 4.22 1u8xX1 SER 309 HB2 -0.01 0.15 -0.08 -0.04 3.95 3.97 1u8xX1 SER 309 HB3 -0.01 -0.09 -0.24 -0.04 3.93 3.55 1u8xX1 SER 310 H 0.04 0.19 0.12 -0.55 8.46 8.25 1u8xX1 SER 310 HA 0.09 0.13 0.84 -0.75 4.49 4.80 1u8xX1 SER 310 HB2 0.07 0.07 0.14 -0.04 3.95 4.18 1u8xX1 SER 310 HB3 0.08 -0.17 0.05 -0.04 3.93 3.84 1u8xX1 GLU 311 H 0.05 0.07 0.13 -0.55 8.60 8.31 1u8xX1 GLU 311 HA 0.02 0.18 0.21 -0.75 4.29 3.94 1u8xX1 GLU 311 HB2 0.02 0.05 -0.01 -0.04 2.09 2.10 1u8xX1 GLU 311 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1u8xX1 GLU 311 HG2 0.03 0.08 -0.44 -0.04 2.34 1.97 1u8xX1 GLU 311 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 1u8xX1 ASN 312 H 0.03 0.11 -0.37 -0.55 8.53 7.75 1u8xX1 ASN 312 HA 0.01 0.04 0.23 -0.75 4.76 4.29 1u8xX1 ASN 312 HB2 0.01 0.26 0.65 -0.04 2.88 3.76 1u8xX1 ASN 312 HB3 0.02 -0.01 0.09 -0.04 2.79 2.84 1u8xX1 ASN 312 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1u8xX1 ASN 312 HD22 0.01 0.03 0.07 -0.04 7.74 7.81 1u8xX1 SER 313 H 0.04 0.01 0.05 -0.55 8.46 8.01 1u8xX1 SER 313 HA 0.05 -0.00 0.07 -0.75 4.49 3.85 1u8xX1 SER 313 HB2 0.12 -0.14 0.21 -0.04 3.95 4.10 1u8xX1 SER 313 HB3 0.06 0.14 0.03 -0.04 3.93 4.12 1u8xX1 GLU 314 H 0.05 0.06 0.12 -0.55 8.60 8.29 1u8xX1 GLU 314 HA 0.08 0.20 0.51 -0.75 4.29 4.33 1u8xX1 GLU 314 HB2 0.18 0.03 0.08 -0.04 2.09 2.34 1u8xX1 GLU 314 HB3 0.10 0.00 0.07 -0.04 1.99 2.13 1u8xX1 GLU 314 HG2 0.01 0.02 -0.34 -0.04 2.34 1.99 1u8xX1 GLU 314 HG3 0.41 0.03 -0.04 -0.04 2.34 2.70 1u8xX1 ILE 315 H 0.02 -0.01 -0.04 -0.55 8.25 7.67 1u8xX1 ILE 315 HA -0.02 0.02 0.55 -0.75 4.18 3.98 1u8xX1 ILE 315 HB 0.08 -0.02 0.08 -0.04 1.89 1.99 1u8xX1 ILE 315 HG12 -0.22 -0.00 0.01 -0.04 1.49 1.23 1u8xX1 ILE 315 HG13 -0.18 -0.07 0.02 -0.04 1.21 0.94 1u8xX1 ILE 315 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 1u8xX1 ILE 315 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 1u8xX1 LYS 316 H 0.05 0.09 0.18 -0.55 8.42 8.19 1u8xX1 LYS 316 HA -0.02 0.09 0.25 -0.75 4.32 3.89 1u8xX1 LYS 316 HB2 -0.00 0.01 0.09 -0.04 1.87 1.92 1u8xX1 LYS 316 HB3 0.04 0.06 0.11 -0.04 1.79 1.96 1u8xX1 LYS 316 HG2 0.02 -0.09 -0.06 -0.04 1.46 1.29 1u8xX1 LYS 316 HG3 -0.01 0.10 -0.53 -0.04 1.46 0.97 1u8xX1 LYS 316 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1u8xX1 LYS 316 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1u8xX1 LYS 316 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1u8xX1 LYS 316 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.80 1u8xX1 ILE 317 H -0.06 0.12 0.12 -0.55 8.25 7.88 1u8xX1 ILE 317 HA -0.09 0.14 0.69 -0.75 4.18 4.16 1u8xX1 ILE 317 HB -0.08 0.06 -0.04 -0.04 1.89 1.80 1u8xX1 ILE 317 HG12 -0.05 -0.06 0.17 -0.04 1.49 1.51 1u8xX1 ILE 317 HG13 -0.04 -0.08 -0.02 -0.04 1.21 1.03 1u8xX1 ILE 317 HG23 -0.12 0.02 0.04 -0.04 0.93 0.83 1u8xX1 ILE 317 HD13 -0.06 0.02 0.01 -0.04 0.88 0.80 1u8xX1 ASP 318 H -0.06 0.46 0.17 -0.55 8.40 8.43 1u8xX1 ASP 318 HA -0.03 0.05 0.64 -0.75 4.63 4.54 1u8xX1 ASP 318 HB2 -0.14 0.04 0.08 -0.04 2.71 2.66 1u8xX1 ASP 318 HB3 -0.08 0.17 0.06 -0.04 2.70 2.80 1u8xX1 ASP 319 H 0.01 0.39 0.08 -0.55 8.40 8.33 1u8xX1 ASP 319 HA 0.08 0.16 0.37 -0.75 4.63 4.50 1u8xX1 ASP 319 HB2 0.01 0.08 0.06 -0.04 2.71 2.82 1u8xX1 ASP 319 HB3 0.03 0.01 0.01 -0.04 2.70 2.70 1u8xX1 HIS 320 H 0.14 0.04 -0.47 -0.55 8.41 7.57 1u8xX1 HIS 320 HA 0.09 0.18 0.68 -0.75 4.63 4.82 1u8xX1 HIS 320 HB2 0.03 0.01 0.05 -0.04 3.26 3.31 1u8xX1 HIS 320 HB3 0.05 0.01 -0.03 -0.04 3.20 3.19 1u8xX1 HIS 320 HD2 0.10 0.04 0.12 -0.04 6.97 7.18 1u8xX1 HIS 320 HE1 0.11 -0.05 0.03 -0.04 7.75 7.80 1u8xX1 ALA 321 H 0.08 0.30 -0.20 -0.55 8.40 8.04 1u8xX1 ALA 321 HA -0.05 0.06 0.58 -0.75 4.34 4.17 1u8xX1 ALA 321 HB3 -0.02 0.06 0.07 -0.04 1.41 1.49 1u8xX1 SER 322 H 0.11 0.19 -0.83 -0.55 8.46 7.39 1u8xX1 SER 322 HA -0.13 0.15 0.52 -0.75 4.49 4.27 1u8xX1 SER 322 HB2 -0.08 -0.01 -0.02 -0.04 3.95 3.81 1u8xX1 SER 322 HB3 0.22 0.03 0.01 -0.04 3.93 4.15 1u8xX1 TYR 323 H 0.12 0.23 -0.32 -0.55 8.29 7.77 1u8xX1 TYR 323 HA -0.07 0.09 0.33 -0.75 4.56 4.16 1u8xX1 TYR 323 HB2 -0.02 0.08 0.00 -0.04 3.06 3.08 1u8xX1 TYR 323 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 1u8xX1 TYR 323 HD2 -0.03 0.25 -0.07 -0.04 7.15 7.25 1u8xX1 TYR 323 HE2 0.00 -0.01 -0.17 -0.04 6.85 6.63 1u8xX1 ILE 324 H -0.92 0.15 -0.30 -0.55 8.25 6.63 1u8xX1 ILE 324 HA -0.38 0.08 0.31 -0.75 4.18 3.44 1u8xX1 ILE 324 HB -0.26 0.08 -0.19 -0.04 1.89 1.48 1u8xX1 ILE 324 HG12 -0.25 0.39 0.09 -0.04 1.49 1.68 1u8xX1 ILE 324 HG13 0.04 0.01 -0.03 -0.04 1.21 1.20 1u8xX1 ILE 324 HG23 -0.43 0.01 -0.09 -0.04 0.93 0.38 1u8xX1 ILE 324 HD13 -0.56 -0.09 0.01 -0.04 0.88 0.20 1u8xX1 VAL 325 H -0.30 0.20 -0.40 -0.55 8.24 7.19 1u8xX1 VAL 325 HA -0.51 0.10 0.52 -0.75 4.13 3.49 1u8xX1 VAL 325 HB -0.30 0.01 0.09 -0.04 2.12 1.88 1u8xX1 VAL 325 HG13 -0.42 -0.00 -0.18 -0.04 0.97 0.33 1u8xX1 VAL 325 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.81 1u8xX1 ASP 326 H -0.26 0.54 -0.05 -0.55 8.40 8.08 1u8xX1 ASP 326 HA -0.20 0.02 0.42 -0.75 4.63 4.12 1u8xX1 ASP 326 HB2 -0.08 0.10 0.11 -0.04 2.71 2.80 1u8xX1 ASP 326 HB3 -0.08 -0.01 -0.07 -0.04 2.70 2.49 1u8xX1 LEU 327 H -0.23 0.45 -0.39 -0.55 8.37 7.65 1u8xX1 LEU 327 HA -0.19 0.01 0.36 -0.75 4.35 3.78 1u8xX1 LEU 327 HB2 -0.10 -0.01 -0.01 -0.04 1.64 1.48 1u8xX1 LEU 327 HB3 -0.22 0.12 0.08 -0.04 1.64 1.58 1u8xX1 LEU 327 HG -0.23 0.04 -0.27 -0.04 1.64 1.13 1u8xX1 LEU 327 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1u8xX1 LEU 327 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.64 1u8xX1 ALA 328 H -0.54 0.49 -0.10 -0.55 8.40 7.70 1u8xX1 ALA 328 HA -0.83 0.05 0.34 -0.75 4.34 3.15 1u8xX1 ALA 328 HB3 -1.36 0.02 0.07 -0.04 1.41 0.10 1u8xX1 ARG 329 H -0.67 0.60 -0.25 -0.55 8.46 7.59 1u8xX1 ARG 329 HA -0.43 0.04 0.39 -0.75 4.34 3.59 1u8xX1 ARG 329 HB2 -0.29 0.15 0.15 -0.04 1.90 1.87 1u8xX1 ARG 329 HB3 -0.06 -0.07 -0.08 -0.04 1.80 1.54 1u8xX1 ARG 329 HG2 0.27 0.04 0.08 -0.04 1.67 2.01 1u8xX1 ARG 329 HG3 -0.21 -0.00 -0.03 -0.04 1.67 1.39 1u8xX1 ARG 329 HD2 0.13 0.14 -0.11 -0.04 3.22 3.35 1u8xX1 ARG 329 HD3 -0.06 -0.09 -0.12 -0.04 3.22 2.91 1u8xX1 ALA 330 H -0.24 0.55 -0.19 -0.55 8.40 7.98 1u8xX1 ALA 330 HA -0.06 -0.15 0.38 -0.75 4.34 3.76 1u8xX1 ALA 330 HB3 -0.12 0.05 0.04 -0.04 1.41 1.34 1u8xX1 ILE 331 H -0.27 0.54 -0.30 -0.55 8.25 7.67 1u8xX1 ILE 331 HA -0.21 0.06 0.22 -0.75 4.18 3.49 1u8xX1 ILE 331 HB -0.19 0.12 0.08 -0.04 1.89 1.86 1u8xX1 ILE 331 HG12 -0.82 0.02 -0.03 -0.04 1.49 0.61 1u8xX1 ILE 331 HG13 -0.39 -0.10 -0.10 -0.04 1.21 0.59 1u8xX1 ILE 331 HG23 -0.50 0.00 -0.12 -0.04 0.93 0.27 1u8xX1 ILE 331 HD13 -0.59 -0.01 -0.12 -0.04 0.88 0.12 1u8xX1 ALA 332 H -0.26 0.48 -0.13 -0.55 8.40 7.94 1u8xX1 ALA 332 HA -0.09 0.05 0.42 -0.75 4.34 3.97 1u8xX1 ALA 332 HB3 -0.71 -0.00 0.08 -0.04 1.41 0.74 1u8xX1 TYR 333 H -0.09 0.60 -0.03 -0.55 8.29 8.22 1u8xX1 TYR 333 HA 0.09 0.16 0.76 -0.75 4.56 4.82 1u8xX1 TYR 333 HB2 0.02 0.03 0.01 -0.04 3.06 3.08 1u8xX1 TYR 333 HB3 0.06 -0.06 0.11 -0.04 2.98 3.04 1u8xX1 TYR 333 HD2 0.10 -0.00 -0.01 -0.04 7.15 7.20 1u8xX1 TYR 333 HE2 0.25 0.10 0.05 -0.04 6.85 7.21 1u8xX1 ASN 334 H 0.02 0.26 -0.42 -0.55 8.53 7.84 1u8xX1 ASN 334 HA 0.00 -0.03 0.46 -0.75 4.76 4.44 1u8xX1 ASN 334 HB2 0.06 0.05 -0.09 -0.04 2.88 2.86 1u8xX1 ASN 334 HB3 0.07 0.17 0.06 -0.04 2.79 3.04 1u8xX1 ASN 334 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 1u8xX1 ASN 334 HD22 0.04 0.05 0.07 -0.04 7.74 7.86 1u8xX1 THR 335 H 0.01 0.25 0.12 -0.55 8.28 8.11 1u8xX1 THR 335 HA 0.04 0.16 0.34 -0.75 4.39 4.17 1u8xX1 THR 335 HB 0.02 -0.02 0.05 -0.04 4.32 4.32 1u8xX1 THR 335 HG23 0.07 0.03 -0.13 -0.04 1.22 1.15 1u8xX1 GLY 336 H -0.01 0.32 0.04 -0.55 8.43 8.23 1u8xX1 GLY 336 HA2 -0.01 0.02 0.14 -0.51 4.01 3.65 1u8xX1 GLY 336 HA3 0.00 0.04 0.47 -0.51 4.01 4.01 1u8xX1 GLU 337 H -0.02 0.03 -0.14 -0.55 8.60 7.92 1u8xX1 GLU 337 HA -0.01 0.07 0.41 -0.75 4.29 4.01 1u8xX1 GLU 337 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.04 1u8xX1 GLU 337 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.92 1u8xX1 GLU 337 HG2 -0.01 0.13 -0.07 -0.04 2.34 2.35 1u8xX1 GLU 337 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1u8xX1 ARG 338 H 0.00 0.10 0.14 -0.55 8.46 8.16 1u8xX1 ARG 338 HA -0.00 0.43 0.61 -0.75 4.34 4.63 1u8xX1 ARG 338 HB2 0.02 0.01 0.06 -0.04 1.90 1.95 1u8xX1 ARG 338 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 1u8xX1 ARG 338 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1u8xX1 ARG 338 HG3 0.02 -0.00 -0.07 -0.04 1.67 1.59 1u8xX1 ARG 338 HD2 0.05 -0.09 0.06 -0.04 3.22 3.19 1u8xX1 ARG 338 HD3 0.06 0.12 0.05 -0.04 3.22 3.41 1u8xX1 LEU 340 HA -0.06 0.08 0.04 -0.75 4.35 3.65 1u8xX1 LEU 340 HB2 -0.19 -0.08 -0.01 -0.04 1.64 1.32 1u8xX1 LEU 340 HB3 -0.26 -0.04 -0.24 -0.04 1.64 1.06 1u8xX1 LEU 340 HG -0.13 0.03 -0.09 -0.04 1.64 1.41 1u8xX1 LEU 340 HD13 -0.83 -0.03 -0.18 -0.04 0.93 -0.15 1u8xX1 LEU 340 HD23 -0.11 0.00 -0.28 -0.04 0.89 0.46 1u8xX1 LEU 341 H -0.02 0.50 0.21 -0.55 8.37 8.51 1u8xX1 LEU 341 HA -0.02 0.09 0.71 -0.75 4.35 4.37 1u8xX1 LEU 341 HB2 -0.01 -0.00 -0.07 -0.04 1.64 1.51 1u8xX1 LEU 341 HB3 -0.01 0.07 0.04 -0.04 1.64 1.70 1u8xX1 LEU 341 HG -0.03 -0.01 -0.35 -0.04 1.64 1.20 1u8xX1 LEU 341 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1u8xX1 LEU 341 HD23 -0.02 0.04 -0.01 -0.04 0.89 0.86 1u8xX1 ILE 342 H -0.00 0.36 0.19 -0.55 8.25 8.25 1u8xX1 ILE 342 HA 0.01 0.35 0.76 -0.75 4.18 4.55 1u8xX1 ILE 342 HB -0.01 0.06 0.13 -0.04 1.89 2.04 1u8xX1 ILE 342 HG12 -0.01 -0.10 -0.23 -0.04 1.49 1.11 1u8xX1 ILE 342 HG13 -0.01 -0.05 -0.26 -0.04 1.21 0.84 1u8xX1 ILE 342 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 1u8xX1 ILE 342 HD13 -0.03 -0.03 -0.31 -0.04 0.88 0.46 1u8xX1 VAL 343 H 0.03 0.87 0.34 -0.55 8.24 8.92 1u8xX1 VAL 343 HA 0.02 0.10 0.79 -0.75 4.13 4.29 1u8xX1 VAL 343 HB 0.03 0.03 0.02 -0.04 2.12 2.16 1u8xX1 VAL 343 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.61 1u8xX1 VAL 343 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 1u8xX1 GLU 344 H 0.02 0.12 0.09 -0.55 8.60 8.28 1u8xX1 GLU 344 HA 0.02 0.13 0.38 -0.75 4.29 4.06 1u8xX1 GLU 344 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 1u8xX1 GLU 344 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 1u8xX1 GLU 344 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 1u8xX1 GLU 344 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 1u8xX1 ASN 345 H 0.04 0.57 0.25 -0.55 8.53 8.84 1u8xX1 ASN 345 HA 0.06 0.02 0.31 -0.75 4.76 4.39 1u8xX1 ASN 345 HB2 0.13 0.14 0.07 -0.04 2.88 3.17 1u8xX1 ASN 345 HB3 0.05 -0.03 0.22 -0.04 2.79 2.99 1u8xX1 ASN 345 HD21 0.16 0.26 -0.08 -0.04 7.03 7.33 1u8xX1 ASN 345 HD22 0.12 0.33 -0.37 -0.04 7.74 7.77 1u8xX1 ASN 346 H 0.01 0.68 0.26 -0.55 8.53 8.94 1u8xX1 ASN 346 HA 0.00 -0.07 0.40 -0.75 4.76 4.34 1u8xX1 ASN 346 HB2 0.00 0.03 -0.09 -0.04 2.88 2.79 1u8xX1 ASN 346 HB3 0.01 0.12 0.05 -0.04 2.79 2.93 1u8xX1 ASN 346 HD21 0.00 -0.07 0.03 -0.04 7.03 6.95 1u8xX1 ASN 346 HD22 0.01 0.07 0.04 -0.04 7.74 7.81 1u8xX1 GLY 347 H 0.02 0.08 -0.26 -0.55 8.43 7.73 1u8xX1 GLY 347 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 1u8xX1 GLY 347 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 1u8xX1 ALA 348 H 0.03 0.66 -0.29 -0.55 8.40 8.25 1u8xX1 ALA 348 HA 0.02 0.00 0.36 -0.75 4.34 3.97 1u8xX1 ALA 348 HB3 0.04 0.05 0.02 -0.04 1.41 1.48 1u8xX1 ILE 349 H 0.05 0.15 -0.19 -0.55 8.25 7.71 1u8xX1 ILE 349 HA -0.04 0.17 0.89 -0.75 4.18 4.45 1u8xX1 ILE 349 HB 0.11 -0.00 0.03 -0.04 1.89 1.98 1u8xX1 ILE 349 HG12 -0.07 0.06 -0.12 -0.04 1.49 1.32 1u8xX1 ILE 349 HG13 0.03 0.01 -0.14 -0.04 1.21 1.07 1u8xX1 ILE 349 HG23 -0.16 -0.02 -0.14 -0.04 0.93 0.58 1u8xX1 ILE 349 HD13 -0.09 0.00 -0.06 -0.04 0.88 0.69 1u8xX1 ALA 350 H -0.03 0.43 0.04 -0.55 8.40 8.30 1u8xX1 ALA 350 HA 0.01 0.10 0.17 -0.75 4.34 3.85 1u8xX1 ALA 350 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.27 1u8xX1 ASN 351 H 0.00 0.08 -0.22 -0.55 8.53 7.85 1u8xX1 ASN 351 HA 0.01 0.20 0.68 -0.75 4.76 4.90 1u8xX1 ASN 351 HB2 0.01 0.02 0.14 -0.04 2.88 3.00 1u8xX1 ASN 351 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.70 1u8xX1 ASN 351 HD21 -0.04 0.40 0.08 -0.04 7.03 7.43 1u8xX1 ASN 351 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1u8xX1 PHE 352 H 0.10 0.50 -0.46 -0.55 8.34 7.93 1u8xX1 PHE 352 HA -0.03 0.12 0.77 -0.75 4.62 4.73 1u8xX1 PHE 352 HB2 -0.05 -0.05 -0.25 -0.04 3.15 2.75 1u8xX1 PHE 352 HB3 -0.04 0.06 -0.09 -0.04 3.06 2.96 1u8xX1 PHE 352 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.26 1u8xX1 PHE 352 HE2 -0.01 0.15 0.04 -0.04 7.38 7.51 1u8xX1 PHE 352 HZ -0.04 -0.10 -0.00 -0.04 7.32 7.15 1u8xX1 ASP 353 H -0.93 0.13 0.09 -0.55 8.40 7.14 1u8xX1 ASP 353 HA -0.24 0.08 0.42 -0.75 4.63 4.13 1u8xX1 ASP 353 HB2 -0.58 0.06 0.15 -0.04 2.71 2.30 1u8xX1 ASP 353 HB3 -0.69 -0.02 0.13 -0.04 2.70 2.08 1u8xX1 PRO 354 HA -0.01 0.03 0.54 -0.51 4.44 4.49 1u8xX1 PRO 354 HB2 -0.03 0.05 0.05 -0.04 2.28 2.32 1u8xX1 PRO 354 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 1u8xX1 PRO 354 HG2 -0.05 0.02 0.09 -0.04 2.03 2.04 1u8xX1 PRO 354 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 1u8xX1 PRO 354 HD2 -0.11 0.02 0.22 -0.04 3.68 3.77 1u8xX1 PRO 354 HD3 -0.08 0.22 0.16 -0.04 3.65 3.91 1u8xX1 THR 355 H -0.09 0.05 -0.27 -0.55 8.28 7.43 1u8xX1 THR 355 HA -0.03 0.21 0.69 -0.75 4.39 4.50 1u8xX1 THR 355 HB -0.04 0.08 0.14 -0.04 4.32 4.45 1u8xX1 THR 355 HG23 -0.05 -0.01 -0.00 -0.04 1.22 1.12 1u8xX1 ALA 356 H -0.07 0.33 -0.40 -0.55 8.40 7.72 1u8xX1 ALA 356 HA -0.03 0.13 0.38 -0.75 4.34 4.07 1u8xX1 ALA 356 HB3 0.03 0.01 0.05 -0.04 1.41 1.47 1u8xX1 VAL 358 HA 0.07 -0.12 0.36 -0.75 4.13 3.68 1u8xX1 VAL 358 HB 0.07 0.01 -0.03 -0.04 2.12 2.13 1u8xX1 VAL 358 HG13 0.16 -0.04 -0.29 -0.04 0.97 0.77 1u8xX1 VAL 358 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 1u8xX1 GLU 359 H 0.08 0.57 0.05 -0.55 8.60 8.76 1u8xX1 GLU 359 HA 0.04 0.37 0.66 -0.75 4.29 4.60 1u8xX1 GLU 359 HB2 0.05 -0.15 -0.41 -0.04 2.09 1.54 1u8xX1 GLU 359 HB3 0.16 -0.06 -0.37 -0.04 1.99 1.69 1u8xX1 GLU 359 HG2 -0.07 -0.01 -0.39 -0.04 2.34 1.83 1u8xX1 GLU 359 HG3 -0.04 0.14 -0.38 -0.04 2.34 2.01 1u8xX1 VAL 360 H 0.04 0.65 0.23 -0.55 8.24 8.61 1u8xX1 VAL 360 HA 0.16 0.17 0.68 -0.75 4.13 4.38 1u8xX1 VAL 360 HB 0.08 0.12 0.12 -0.04 2.12 2.40 1u8xX1 VAL 360 HG13 0.10 -0.06 -0.31 -0.04 0.97 0.66 1u8xX1 VAL 360 HG23 0.05 0.02 -0.18 -0.04 0.95 0.79 1u8xX1 PRO 361 HA 0.01 0.09 0.60 -0.51 4.44 4.63 1u8xX1 PRO 361 HB2 0.05 -0.01 0.08 -0.04 2.28 2.36 1u8xX1 PRO 361 HB3 0.05 0.08 0.09 -0.04 2.02 2.19 1u8xX1 PRO 361 HG2 0.09 -0.00 0.21 -0.04 2.03 2.28 1u8xX1 PRO 361 HG3 0.09 -0.00 0.07 -0.04 2.03 2.14 1u8xX1 PRO 361 HD2 0.09 0.15 0.27 -0.04 3.68 4.14 1u8xX1 PRO 361 HD3 0.14 0.37 0.34 -0.04 3.65 4.46 1u8xX1 CYS 362 H 0.00 0.24 0.28 -0.55 8.50 8.48 1u8xX1 CYS 362 HA 0.01 0.19 0.78 -0.75 4.58 4.80 1u8xX1 CYS 362 HB2 -0.02 -0.02 -0.11 -0.04 2.97 2.78 1u8xX1 CYS 362 HB3 -0.01 -0.07 -0.30 -0.04 2.97 2.55 1u8xX1 ILE 363 H 0.00 0.61 0.18 -0.55 8.25 8.50 1u8xX1 ILE 363 HA -0.01 0.23 0.59 -0.75 4.18 4.24 1u8xX1 ILE 363 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 1u8xX1 ILE 363 HG12 0.01 0.02 -0.02 -0.04 1.49 1.47 1u8xX1 ILE 363 HG13 0.01 -0.04 -0.01 -0.04 1.21 1.12 1u8xX1 ILE 363 HG23 -0.00 0.05 -0.16 -0.04 0.93 0.78 1u8xX1 ILE 363 HD13 0.01 0.02 -0.11 -0.04 0.88 0.77 1u8xX1 VAL 364 H -0.03 0.51 -0.03 -0.55 8.24 8.14 1u8xX1 VAL 364 HA -0.08 0.15 0.49 -0.75 4.13 3.94 1u8xX1 VAL 364 HB -0.09 -0.06 0.04 -0.04 2.12 1.98 1u8xX1 VAL 364 HG13 -0.19 0.00 -0.28 -0.04 0.97 0.47 1u8xX1 VAL 364 HG23 -0.07 0.04 -0.21 -0.04 0.95 0.67 1u8xX1 GLY 365 H -0.09 0.55 0.14 -0.55 8.43 8.49 1u8xX1 GLY 365 HA2 -0.05 0.12 0.70 -0.51 4.01 4.28 1u8xX1 GLY 365 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 1u8xX1 SER 366 H 0.01 0.12 0.20 -0.55 8.46 8.24 1u8xX1 SER 366 HA -0.04 0.31 0.43 -0.75 4.49 4.43 1u8xX1 SER 366 HB2 0.08 0.05 0.17 -0.04 3.95 4.21 1u8xX1 SER 366 HB3 0.04 0.05 0.11 -0.04 3.93 4.09 1u8xX1 ASN 367 H 0.04 -0.02 -0.32 -0.55 8.53 7.69 1u8xX1 ASN 367 HA 0.27 0.21 0.84 -0.75 4.76 5.33 1u8xX1 ASN 367 HB2 0.07 -0.03 -0.01 -0.04 2.88 2.87 1u8xX1 ASN 367 HB3 0.12 0.03 0.11 -0.04 2.79 3.00 1u8xX1 ASN 367 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.97 1u8xX1 ASN 367 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.72 1u8xX1 GLY 368 H -0.08 0.35 -0.18 -0.55 8.43 7.97 1u8xX1 GLY 368 HA2 -0.51 0.02 0.24 -0.51 4.01 3.24 1u8xX1 GLY 368 HA3 0.12 0.24 0.78 -0.51 4.01 4.64 1u8xX1 PRO 369 HA -0.04 0.11 0.40 -0.51 4.44 4.39 1u8xX1 PRO 369 HB2 -0.00 0.02 -0.18 -0.04 2.28 2.08 1u8xX1 PRO 369 HB3 -0.04 -0.02 -0.08 -0.04 2.02 1.84 1u8xX1 PRO 369 HG2 0.04 0.06 0.04 -0.04 2.03 2.12 1u8xX1 PRO 369 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 1u8xX1 PRO 369 HD2 0.10 0.19 0.20 -0.04 3.68 4.14 1u8xX1 PRO 369 HD3 -0.08 0.09 0.15 -0.04 3.65 3.78 1u8xX1 GLU 370 H -0.01 0.54 0.16 -0.55 8.60 8.75 1u8xX1 GLU 370 HA 0.02 0.20 0.77 -0.75 4.29 4.53 1u8xX1 GLU 370 HB2 0.01 -0.06 0.25 -0.04 2.09 2.24 1u8xX1 GLU 370 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1u8xX1 GLU 370 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 1u8xX1 GLU 370 HG3 0.01 0.09 -0.19 -0.04 2.34 2.21 1u8xX1 PRO 371 HA 0.02 0.09 0.56 -0.51 4.44 4.60 1u8xX1 PRO 371 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 1u8xX1 PRO 371 HB3 0.03 0.05 -0.03 -0.04 2.02 2.04 1u8xX1 PRO 371 HG2 0.03 0.12 -0.01 -0.04 2.03 2.12 1u8xX1 PRO 371 HG3 0.02 0.02 -0.09 -0.04 2.03 1.94 1u8xX1 PRO 371 HD2 0.02 0.07 0.12 -0.04 3.68 3.85 1u8xX1 PRO 371 HD3 0.02 0.30 -0.23 -0.04 3.65 3.70 1u8xX1 ILE 372 H 0.03 0.62 0.35 -0.55 8.25 8.70 1u8xX1 ILE 372 HA 0.02 0.03 0.75 -0.75 4.18 4.23 1u8xX1 ILE 372 HB 0.04 0.08 0.11 -0.04 1.89 2.07 1u8xX1 ILE 372 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.41 1u8xX1 ILE 372 HG13 0.02 0.02 -0.06 -0.04 1.21 1.15 1u8xX1 ILE 372 HG23 0.03 0.03 -0.03 -0.04 0.93 0.92 1u8xX1 ILE 372 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 1u8xX1 THR 373 H 0.02 0.06 0.13 -0.55 8.28 7.94 1u8xX1 THR 373 HA 0.02 0.09 0.50 -0.75 4.39 4.24 1u8xX1 THR 373 HB 0.01 -0.06 0.03 -0.04 4.32 4.26 1u8xX1 THR 373 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1u8xX1 VAL 374 H 0.00 0.72 0.42 -0.55 8.24 8.83 1u8xX1 VAL 374 HA 0.02 0.14 0.83 -0.75 4.13 4.36 1u8xX1 VAL 374 HB -0.06 0.04 0.12 -0.04 2.12 2.17 1u8xX1 VAL 374 HG13 -0.16 -0.04 -0.18 -0.04 0.97 0.55 1u8xX1 VAL 374 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 1u8xX1 GLY 375 H -0.03 0.27 0.29 -0.55 8.43 8.41 1u8xX1 GLY 375 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1u8xX1 GLY 375 HA3 -0.03 0.16 0.71 -0.51 4.01 4.34 1u8xX1 THR 376 H -0.05 0.17 0.16 -0.55 8.28 8.01 1u8xX1 THR 376 HA -0.07 -0.06 0.57 -0.75 4.39 4.08 1u8xX1 THR 376 HB -0.04 0.02 0.12 -0.04 4.32 4.38 1u8xX1 THR 376 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 1u8xX1 ILE 377 H -0.14 0.07 0.12 -0.55 8.25 7.76 1u8xX1 ILE 377 HA -0.22 0.25 0.81 -0.75 4.18 4.27 1u8xX1 ILE 377 HB -0.41 0.02 0.02 -0.04 1.89 1.48 1u8xX1 ILE 377 HG12 -0.21 -0.09 -0.06 -0.04 1.49 1.09 1u8xX1 ILE 377 HG13 -0.15 0.01 -0.14 -0.04 1.21 0.90 1u8xX1 ILE 377 HG23 -0.91 0.02 -0.20 -0.04 0.93 -0.21 1u8xX1 ILE 377 HD13 -0.28 0.00 -0.19 -0.04 0.88 0.36 1u8xX1 PRO 378 HA -0.04 0.11 0.48 -0.51 4.44 4.48 1u8xX1 PRO 378 HB2 -0.03 -0.14 0.02 -0.04 2.28 2.08 1u8xX1 PRO 378 HB3 -0.03 0.05 0.14 -0.04 2.02 2.15 1u8xX1 PRO 378 HG2 -0.04 0.08 0.06 -0.04 2.03 2.08 1u8xX1 PRO 378 HG3 -0.03 0.11 0.06 -0.04 2.03 2.13 1u8xX1 PRO 378 HD2 -0.07 0.06 0.14 -0.04 3.68 3.77 1u8xX1 PRO 378 HD3 -0.09 0.24 0.21 -0.04 3.65 3.97 1u8xX1 GLN 379 H -0.01 0.16 0.17 -0.55 8.47 8.26 1u8xX1 GLN 379 HA -0.00 0.13 0.38 -0.75 4.36 4.11 1u8xX1 GLN 379 HB2 0.01 0.03 0.16 -0.04 2.15 2.30 1u8xX1 GLN 379 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1u8xX1 GLN 379 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 1u8xX1 GLN 379 HG3 0.03 0.00 -0.01 -0.04 2.39 2.38 1u8xX1 GLN 379 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1u8xX1 GLN 379 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1u8xX1 PHE 380 H 0.11 0.07 -0.15 -0.55 8.34 7.82 1u8xX1 PHE 380 HA -0.05 0.10 0.38 -0.75 4.62 4.30 1u8xX1 PHE 380 HB2 -0.08 0.01 0.10 -0.04 3.15 3.14 1u8xX1 PHE 380 HB3 -0.18 -0.07 0.08 -0.04 3.06 2.84 1u8xX1 PHE 380 HD2 -0.15 -0.05 -0.05 -0.04 7.28 7.00 1u8xX1 PHE 380 HE2 0.06 0.01 -0.09 -0.04 7.38 7.32 1u8xX1 PHE 380 HZ 0.06 0.02 -0.04 -0.04 7.32 7.31 1u8xX1 GLN 381 H -0.18 0.08 -0.18 -0.55 8.47 7.64 1u8xX1 GLN 381 HA -0.70 0.06 0.35 -0.75 4.36 3.31 1u8xX1 GLN 381 HB2 -0.30 0.02 0.01 -0.04 2.15 1.85 1u8xX1 GLN 381 HB3 -0.36 0.04 -0.10 -0.04 2.02 1.56 1u8xX1 GLN 381 HG2 -1.90 0.04 -0.06 -0.04 2.40 0.44 1u8xX1 GLN 381 HG3 -2.69 0.01 -0.07 -0.04 2.39 -0.39 1u8xX1 GLN 381 HE21 -0.40 0.00 -0.07 -0.04 6.97 6.46 1u8xX1 GLN 381 HE22 -1.92 0.03 -0.10 -0.04 7.69 5.66 1u8xX1 LYS 382 H -0.11 0.33 -0.34 -0.55 8.42 7.75 1u8xX1 LYS 382 HA -0.03 0.02 0.30 -0.75 4.32 3.85 1u8xX1 LYS 382 HB2 -0.03 0.05 -0.05 -0.04 1.87 1.80 1u8xX1 LYS 382 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 1u8xX1 LYS 382 HG2 0.08 -0.01 -0.26 -0.04 1.46 1.23 1u8xX1 LYS 382 HG3 0.18 -0.00 0.02 -0.04 1.46 1.62 1u8xX1 LYS 382 HD2 0.04 0.09 0.03 -0.04 1.69 1.81 1u8xX1 LYS 382 HD3 0.02 -0.09 -0.03 -0.04 1.68 1.54 1u8xX1 LYS 382 HE2 0.02 -0.07 0.01 -0.04 2.99 2.90 1u8xX1 LYS 382 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 1u8xX1 GLY 383 H -0.02 0.56 -0.03 -0.55 8.43 8.40 1u8xX1 GLY 383 HA2 0.03 -0.03 0.46 -0.51 4.01 3.96 1u8xX1 GLY 383 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1u8xX1 LEU 384 H -0.11 0.47 -0.20 -0.55 8.37 7.99 1u8xX1 LEU 384 HA 0.07 0.01 0.26 -0.75 4.35 3.93 1u8xX1 LEU 384 HB2 0.02 0.15 0.14 -0.04 1.64 1.90 1u8xX1 LEU 384 HB3 0.33 -0.10 0.11 -0.04 1.64 1.94 1u8xX1 LEU 384 HG -0.43 0.13 0.06 -0.04 1.64 1.36 1u8xX1 LEU 384 HD13 -0.60 -0.03 -0.08 -0.04 0.93 0.18 1u8xX1 LEU 384 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1u8xX1 GLU 386 HA 0.15 -0.16 0.33 -0.75 4.29 3.86 1u8xX1 GLU 386 HB2 0.07 0.10 0.11 -0.04 2.09 2.33 1u8xX1 GLU 386 HB3 0.01 -0.09 -0.00 -0.04 1.99 1.87 1u8xX1 GLU 386 HG2 0.36 0.16 0.15 -0.04 2.34 2.97 1u8xX1 GLU 386 HG3 0.07 -0.04 0.01 -0.04 2.34 2.34 1u8xX1 GLN 387 H 0.03 0.65 -0.61 -0.55 8.47 8.00 1u8xX1 GLN 387 HA -0.01 0.00 0.59 -0.75 4.36 4.18 1u8xX1 GLN 387 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 1u8xX1 GLN 387 HB3 0.02 0.16 0.24 -0.04 2.02 2.39 1u8xX1 GLN 387 HG2 0.01 -0.11 -0.16 -0.04 2.40 2.10 1u8xX1 GLN 387 HG3 0.01 0.00 0.09 -0.04 2.39 2.45 1u8xX1 GLN 387 HE21 0.07 -0.06 0.01 -0.04 6.97 6.95 1u8xX1 GLN 387 HE22 0.05 0.63 0.06 -0.04 7.69 8.39 1u8xX1 GLN 388 H -0.13 0.61 0.38 -0.55 8.47 8.79 1u8xX1 GLN 388 HA -0.18 0.02 0.42 -0.75 4.36 3.88 1u8xX1 GLN 388 HB2 -0.77 0.09 0.16 -0.04 2.15 1.59 1u8xX1 GLN 388 HB3 -0.76 0.03 0.05 -0.04 2.02 1.31 1u8xX1 GLN 388 HG2 -1.48 0.03 -0.03 -0.04 2.40 0.88 1u8xX1 GLN 388 HG3 -0.52 -0.04 -0.20 -0.04 2.39 1.59 1u8xX1 GLN 388 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 1u8xX1 GLN 388 HE22 -0.16 0.01 -0.03 -0.04 7.69 7.46 1u8xX1 VAL 389 H -0.06 0.24 -0.18 -0.55 8.24 7.69 1u8xX1 VAL 389 HA -0.08 0.03 0.47 -0.75 4.13 3.80 1u8xX1 VAL 389 HB 0.17 0.05 0.07 -0.04 2.12 2.37 1u8xX1 VAL 389 HG13 -0.09 0.03 -0.08 -0.04 0.97 0.80 1u8xX1 VAL 389 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 1u8xX1 SER 390 H -0.06 0.43 -0.45 -0.55 8.46 7.84 1u8xX1 SER 390 HA -0.06 -0.02 0.46 -0.75 4.49 4.11 1u8xX1 SER 390 HB2 -0.04 0.34 0.22 -0.04 3.95 4.43 1u8xX1 SER 390 HB3 -0.05 -0.09 -0.00 -0.04 3.93 3.75 1u8xX1 VAL 391 H -0.06 0.41 -0.14 -0.55 8.24 7.90 1u8xX1 VAL 391 HA -0.04 0.04 0.52 -0.75 4.13 3.90 1u8xX1 VAL 391 HB -0.06 0.16 0.18 -0.04 2.12 2.36 1u8xX1 VAL 391 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 1u8xX1 VAL 391 HG23 -0.01 0.08 0.01 -0.04 0.95 0.99 1u8xX1 GLU 392 H -0.08 0.40 -0.20 -0.55 8.60 8.17 1u8xX1 GLU 392 HA -0.07 0.01 0.36 -0.75 4.29 3.83 1u8xX1 GLU 392 HB2 -0.08 0.12 0.15 -0.04 2.09 2.23 1u8xX1 GLU 392 HB3 -0.08 0.00 -0.06 -0.04 1.99 1.81 1u8xX1 GLU 392 HG2 -0.09 -0.09 -0.08 -0.04 2.34 2.04 1u8xX1 GLU 392 HG3 -0.09 0.04 0.01 -0.04 2.34 2.25 1u8xX1 LYS 393 H -0.06 0.65 -0.04 -0.55 8.42 8.42 1u8xX1 LYS 393 HA -0.05 0.05 0.48 -0.75 4.32 4.04 1u8xX1 LYS 393 HB2 -0.06 0.06 0.15 -0.04 1.87 1.98 1u8xX1 LYS 393 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 1u8xX1 LYS 393 HG2 -0.06 0.02 0.02 -0.04 1.46 1.40 1u8xX1 LYS 393 HG3 -0.06 0.06 0.06 -0.04 1.46 1.48 1u8xX1 LYS 393 HD2 -0.08 -0.02 -0.14 -0.04 1.69 1.41 1u8xX1 LYS 393 HD3 -0.07 -0.04 -0.06 -0.04 1.68 1.48 1u8xX1 LYS 393 HE2 -0.07 -0.05 -0.14 -0.04 2.99 2.69 1u8xX1 LYS 393 HE3 -0.10 -0.11 -0.20 -0.04 2.99 2.53 1u8xX1 LEU 394 H -0.05 0.64 -0.12 -0.55 8.37 8.30 1u8xX1 LEU 394 HA -0.03 -0.04 0.47 -0.75 4.35 4.00 1u8xX1 LEU 394 HB2 -0.04 0.13 0.16 -0.04 1.64 1.85 1u8xX1 LEU 394 HB3 -0.03 0.08 0.02 -0.04 1.64 1.67 1u8xX1 LEU 394 HG -0.04 0.04 0.07 -0.04 1.64 1.66 1u8xX1 LEU 394 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1u8xX1 LEU 394 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.80 1u8xX1 THR 395 H -0.05 0.54 -0.21 -0.55 8.28 8.01 1u8xX1 THR 395 HA -0.07 -0.01 0.47 -0.75 4.39 4.03 1u8xX1 THR 395 HB -0.08 0.14 0.17 -0.04 4.32 4.51 1u8xX1 THR 395 HG23 -0.13 -0.01 -0.03 -0.04 1.22 1.01 1u8xX1 VAL 396 H -0.05 0.51 -0.11 -0.55 8.24 8.03 1u8xX1 VAL 396 HA -0.02 0.04 0.53 -0.75 4.13 3.92 1u8xX1 VAL 396 HB -0.05 0.10 0.12 -0.04 2.12 2.25 1u8xX1 VAL 396 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.76 1u8xX1 VAL 396 HG23 -0.13 -0.00 0.03 -0.04 0.95 0.80 1u8xX1 GLU 397 H -0.01 0.56 -0.10 -0.55 8.60 8.51 1u8xX1 GLU 397 HA 0.04 0.03 0.45 -0.75 4.29 4.05 1u8xX1 GLU 397 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 1u8xX1 GLU 397 HB3 0.01 -0.09 -0.03 -0.04 1.99 1.84 1u8xX1 GLU 397 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1u8xX1 GLU 397 HG3 -0.01 0.19 0.04 -0.04 2.34 2.52 1u8xX1 ALA 398 H 0.01 0.72 -0.17 -0.55 8.40 8.41 1u8xX1 ALA 398 HA 0.01 -0.14 0.47 -0.75 4.34 3.92 1u8xX1 ALA 398 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 1u8xX1 TRP 399 H 0.15 0.52 -0.22 -0.55 7.97 7.88 1u8xX1 TRP 399 HA -0.11 0.03 0.45 -0.75 4.62 4.23 1u8xX1 TRP 399 HB2 -0.17 0.07 0.11 -0.04 3.23 3.20 1u8xX1 TRP 399 HB3 -0.10 0.10 0.17 -0.04 3.23 3.36 1u8xX1 TRP 399 HD1 -0.21 0.07 -0.04 -0.04 7.22 7.00 1u8xX1 TRP 399 HE1 -0.03 0.01 0.01 -0.04 10.20 10.15 1u8xX1 TRP 399 HE3 -0.06 0.07 -0.28 -0.04 7.59 7.29 1u8xX1 TRP 399 HZ2 -0.02 -0.04 -0.04 -0.04 7.44 7.30 1u8xX1 TRP 399 HZ3 -0.04 0.02 -0.06 -0.04 7.13 7.00 1u8xX1 TRP 399 HH2 -0.03 0.00 -0.06 -0.04 7.19 7.05 1u8xX1 ALA 400 H 0.27 0.57 -0.03 -0.55 8.40 8.66 1u8xX1 ALA 400 HA 0.10 0.05 0.39 -0.75 4.34 4.12 1u8xX1 ALA 400 HB3 0.17 -0.01 0.09 -0.04 1.41 1.62 1u8xX1 GLU 401 H 0.02 0.62 -0.09 -0.55 8.60 8.59 1u8xX1 GLU 401 HA -0.03 0.10 0.64 -0.75 4.29 4.25 1u8xX1 GLU 401 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 1u8xX1 GLU 401 HB3 -0.00 -0.11 0.08 -0.04 1.99 1.92 1u8xX1 GLU 401 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1u8xX1 GLU 401 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 1u8xX1 LYS 402 H -0.12 0.31 -0.54 -0.55 8.42 7.52 1u8xX1 LYS 402 HA -0.11 0.14 0.27 -0.75 4.32 3.87 1u8xX1 LYS 402 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 1u8xX1 LYS 402 HB3 -0.06 0.10 0.29 -0.04 1.79 2.08 1u8xX1 LYS 402 HG2 -0.25 0.04 0.01 -0.04 1.46 1.22 1u8xX1 LYS 402 HG3 -0.21 0.07 -0.19 -0.04 1.46 1.09 1u8xX1 LYS 402 HD2 -0.09 -0.07 -0.01 -0.04 1.69 1.47 1u8xX1 LYS 402 HD3 -0.10 0.05 0.06 -0.04 1.68 1.64 1u8xX1 LYS 402 HE2 -0.12 -0.09 0.02 -0.04 2.99 2.75 1u8xX1 LYS 402 HE3 -0.26 0.02 0.03 -0.04 2.99 2.74 1u8xX1 SER 403 H -0.00 0.52 0.05 -0.55 8.46 8.48 1u8xX1 SER 403 HA 0.08 0.18 0.81 -0.75 4.49 4.80 1u8xX1 SER 403 HB2 0.03 0.16 -0.10 -0.04 3.95 4.00 1u8xX1 SER 403 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 1u8xX1 PHE 404 H 0.25 0.56 0.21 -0.55 8.34 8.80 1u8xX1 PHE 404 HA 0.09 0.10 0.43 -0.75 4.62 4.49 1u8xX1 PHE 404 HB2 0.05 -0.03 -0.26 -0.04 3.15 2.87 1u8xX1 PHE 404 HB3 0.06 0.17 -0.02 -0.04 3.06 3.23 1u8xX1 PHE 404 HD2 0.09 -0.00 -0.23 -0.04 7.28 7.10 1u8xX1 PHE 404 HE2 -0.19 -0.01 -0.08 -0.04 7.38 7.06 1u8xX1 PHE 404 HZ -0.28 0.00 -0.04 -0.04 7.32 6.96 1u8xX1 GLN 405 H 0.29 0.19 -0.01 -0.55 8.47 8.39 1u8xX1 GLN 405 HA 0.47 0.08 0.34 -0.75 4.36 4.49 1u8xX1 GLN 405 HB2 0.25 0.06 0.13 -0.04 2.15 2.55 1u8xX1 GLN 405 HB3 0.14 -0.01 0.06 -0.04 2.02 2.17 1u8xX1 GLN 405 HG2 0.10 0.02 -0.03 -0.04 2.40 2.46 1u8xX1 GLN 405 HG3 0.09 -0.01 -0.16 -0.04 2.39 2.27 1u8xX1 GLN 405 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1u8xX1 GLN 405 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.54 1u8xX1 LYS 406 H 0.08 0.11 -0.31 -0.55 8.42 7.75 1u8xX1 LYS 406 HA 0.01 0.05 0.41 -0.75 4.32 4.04 1u8xX1 LYS 406 HB2 0.02 0.08 0.03 -0.04 1.87 1.96 1u8xX1 LYS 406 HB3 -0.00 0.10 0.01 -0.04 1.79 1.86 1u8xX1 LYS 406 HG2 0.03 -0.11 -0.03 -0.04 1.46 1.31 1u8xX1 LYS 406 HG3 0.02 0.08 -0.11 -0.04 1.46 1.40 1u8xX1 LYS 406 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 1u8xX1 LYS 406 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1u8xX1 LYS 406 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1u8xX1 LYS 406 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1u8xX1 LEU 407 H -0.00 0.36 -0.23 -0.55 8.37 7.95 1u8xX1 LEU 407 HA -0.04 0.07 0.50 -0.75 4.35 4.12 1u8xX1 LEU 407 HB2 -0.09 0.10 0.10 -0.04 1.64 1.72 1u8xX1 LEU 407 HB3 -0.16 0.06 0.04 -0.04 1.64 1.55 1u8xX1 LEU 407 HG -0.07 -0.06 -0.09 -0.04 1.64 1.39 1u8xX1 LEU 407 HD13 -0.15 0.00 0.01 -0.04 0.93 0.75 1u8xX1 LEU 407 HD23 -0.33 0.02 -0.09 -0.04 0.89 0.45 1u8xX1 TRP 408 H 0.06 0.55 -0.15 -0.55 7.97 7.89 1u8xX1 TRP 408 HA -0.15 0.03 0.45 -0.75 4.62 4.20 1u8xX1 TRP 408 HB2 -0.33 0.05 0.07 -0.04 3.23 2.98 1u8xX1 TRP 408 HB3 -0.05 0.12 0.14 -0.04 3.23 3.39 1u8xX1 TRP 408 HD1 -0.05 -0.04 -0.07 -0.04 7.22 7.02 1u8xX1 TRP 408 HE1 0.01 0.33 0.15 -0.04 10.20 10.64 1u8xX1 TRP 408 HE3 0.16 0.01 -0.01 -0.04 7.59 7.72 1u8xX1 TRP 408 HZ2 0.04 -0.04 -0.08 -0.04 7.44 7.32 1u8xX1 TRP 408 HZ3 0.09 -0.01 -0.01 -0.04 7.13 7.16 1u8xX1 TRP 408 HH2 0.05 -0.03 -0.03 -0.04 7.19 7.15 1u8xX1 GLN 409 H 0.02 0.49 -0.22 -0.55 8.47 8.21 1u8xX1 GLN 409 HA -0.24 -0.02 0.38 -0.75 4.36 3.72 1u8xX1 GLN 409 HB2 -0.05 0.14 0.15 -0.04 2.15 2.35 1u8xX1 GLN 409 HB3 -0.10 -0.03 0.01 -0.04 2.02 1.87 1u8xX1 GLN 409 HG2 -0.23 -0.06 0.01 -0.04 2.40 2.07 1u8xX1 GLN 409 HG3 -0.12 0.21 0.07 -0.04 2.39 2.51 1u8xX1 GLN 409 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.81 1u8xX1 GLN 409 HE22 -0.12 -0.02 -0.03 -0.04 7.69 7.47 1u8xX1 ALA 410 H -0.01 0.38 -0.36 -0.55 8.40 7.86 1u8xX1 ALA 410 HA -0.03 0.01 0.38 -0.75 4.34 3.95 1u8xX1 ALA 410 HB3 -0.02 0.04 0.08 -0.04 1.41 1.46 1u8xX1 LEU 411 H 0.04 0.44 -0.18 -0.55 8.37 8.14 1u8xX1 LEU 411 HA 0.05 -0.02 0.39 -0.75 4.35 4.01 1u8xX1 LEU 411 HB2 0.16 0.09 0.14 -0.04 1.64 1.99 1u8xX1 LEU 411 HB3 0.09 -0.07 0.05 -0.04 1.64 1.68 1u8xX1 LEU 411 HG 0.05 0.02 0.03 -0.04 1.64 1.69 1u8xX1 LEU 411 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 1u8xX1 LEU 411 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.90 1u8xX1 ILE 412 H -0.01 0.60 -0.11 -0.55 8.25 8.18 1u8xX1 ILE 412 HA 0.01 -0.07 0.24 -0.75 4.18 3.60 1u8xX1 ILE 412 HB -0.17 0.13 0.13 -0.04 1.89 1.93 1u8xX1 ILE 412 HG12 -0.16 -0.19 0.03 -0.04 1.49 1.13 1u8xX1 ILE 412 HG13 -0.22 0.21 0.07 -0.04 1.21 1.22 1u8xX1 ILE 412 HG23 -0.12 -0.04 -0.11 -0.04 0.93 0.62 1u8xX1 ILE 412 HD13 -1.01 -0.03 -0.09 -0.04 0.88 -0.30 1u8xX1 LEU 413 H -0.03 0.47 -0.32 -0.55 8.37 7.93 1u8xX1 LEU 413 HA -0.02 0.00 0.31 -0.75 4.35 3.89 1u8xX1 LEU 413 HB2 -0.03 0.17 0.10 -0.04 1.64 1.84 1u8xX1 LEU 413 HB3 -0.02 -0.04 -0.08 -0.04 1.64 1.46 1u8xX1 LEU 413 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 1u8xX1 LEU 413 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1u8xX1 LEU 413 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 1u8xX1 SER 414 H 0.03 0.31 -0.26 -0.55 8.46 8.00 1u8xX1 SER 414 HA 0.09 -0.06 0.43 -0.75 4.49 4.20 1u8xX1 SER 414 HB2 0.07 0.07 0.13 -0.04 3.95 4.18 1u8xX1 SER 414 HB3 0.07 0.13 0.14 -0.04 3.93 4.23 1u8xX1 LYS 415 H 0.20 0.07 0.23 -0.55 8.42 8.37 1u8xX1 LYS 415 HA 0.11 0.17 0.48 -0.75 4.32 4.34 1u8xX1 LYS 415 HB2 0.21 -0.02 0.20 -0.04 1.87 2.22 1u8xX1 LYS 415 HB3 0.39 -0.07 0.13 -0.04 1.79 2.20 1u8xX1 LYS 415 HG2 0.15 0.16 0.14 -0.04 1.46 1.87 1u8xX1 LYS 415 HG3 0.12 -0.02 0.15 -0.04 1.46 1.67 1u8xX1 LYS 415 HD2 0.15 -0.05 0.05 -0.04 1.69 1.80 1u8xX1 LYS 415 HD3 0.23 -0.07 -0.02 -0.04 1.68 1.78 1u8xX1 LYS 415 HE2 0.09 -0.08 -0.01 -0.04 2.99 2.96 1u8xX1 LYS 415 HE3 0.08 0.14 0.08 -0.04 2.99 3.26 1u8xX1 THR 416 H 0.14 -0.08 -0.28 -0.55 8.28 7.51 1u8xX1 THR 416 HA 0.06 0.18 0.60 -0.75 4.39 4.48 1u8xX1 THR 416 HB 0.02 -0.04 0.16 -0.04 4.32 4.43 1u8xX1 THR 416 HG23 -0.11 0.04 0.02 -0.04 1.22 1.13 1u8xX1 VAL 417 H 0.08 0.43 -0.34 -0.55 8.24 7.86 1u8xX1 VAL 417 HA 0.06 0.12 0.81 -0.75 4.13 4.37 1u8xX1 VAL 417 HB 0.06 0.33 0.14 -0.04 2.12 2.60 1u8xX1 VAL 417 HG13 0.06 -0.08 -0.16 -0.04 0.97 0.76 1u8xX1 VAL 417 HG23 0.06 -0.07 -0.06 -0.04 0.95 0.84 1u8xX1 PRO 418 HA 0.05 0.21 0.52 -0.51 4.44 4.71 1u8xX1 PRO 418 HB2 0.06 -0.06 -0.01 -0.04 2.28 2.22 1u8xX1 PRO 418 HB3 0.06 0.07 0.07 -0.04 2.02 2.18 1u8xX1 PRO 418 HG2 0.06 -0.12 0.05 -0.04 2.03 1.99 1u8xX1 PRO 418 HG3 0.07 0.13 0.05 -0.04 2.03 2.24 1u8xX1 PRO 418 HD2 0.06 -0.01 0.19 -0.04 3.68 3.87 1u8xX1 PRO 418 HD3 0.06 0.31 0.21 -0.04 3.65 4.20 1u8xX1 ASN 419 H 0.06 0.22 0.00 -0.55 8.53 8.27 1u8xX1 ASN 419 HA 0.04 0.21 0.36 -0.75 4.76 4.63 1u8xX1 ASN 419 HB2 0.06 -0.12 0.20 -0.04 2.88 2.98 1u8xX1 ASN 419 HB3 0.05 0.31 0.02 -0.04 2.79 3.13 1u8xX1 ASN 419 HD21 0.06 0.03 -0.04 -0.04 7.03 7.04 1u8xX1 ASN 419 HD22 0.06 0.16 -0.19 -0.04 7.74 7.73 1u8xX1 ALA 420 H 0.06 0.21 0.16 -0.55 8.40 8.28 1u8xX1 ALA 420 HA 0.15 0.17 0.34 -0.75 4.34 4.24 1u8xX1 ALA 420 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 1u8xX1 ARG 421 H 0.14 0.09 -0.12 -0.55 8.46 8.01 1u8xX1 ARG 421 HA 0.18 0.13 0.59 -0.75 4.34 4.48 1u8xX1 ARG 421 HB2 0.11 0.02 0.09 -0.04 1.90 2.08 1u8xX1 ARG 421 HB3 0.08 -0.01 0.08 -0.04 1.80 1.91 1u8xX1 ARG 421 HG2 0.04 0.03 -0.17 -0.04 1.67 1.54 1u8xX1 ARG 421 HG3 0.06 0.00 0.04 -0.04 1.67 1.73 1u8xX1 ARG 421 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 1u8xX1 ARG 421 HD3 0.06 -0.00 0.00 -0.04 3.22 3.24 1u8xX1 VAL 422 H 0.07 0.09 -0.12 -0.55 8.24 7.73 1u8xX1 VAL 422 HA -0.10 0.06 0.47 -0.75 4.13 3.81 1u8xX1 VAL 422 HB 0.04 0.02 0.10 -0.04 2.12 2.24 1u8xX1 VAL 422 HG13 -0.03 0.04 -0.05 -0.04 0.97 0.89 1u8xX1 VAL 422 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 1u8xX1 ALA 423 H 0.12 0.43 -0.23 -0.55 8.40 8.17 1u8xX1 ALA 423 HA 0.07 0.05 0.40 -0.75 4.34 4.11 1u8xX1 ALA 423 HB3 0.29 0.06 -0.03 -0.04 1.41 1.69 1u8xX1 ARG 424 H 0.20 0.40 -0.23 -0.55 8.46 8.28 1u8xX1 ARG 424 HA -0.49 0.02 0.42 -0.75 4.34 3.55 1u8xX1 ARG 424 HB2 -0.64 0.07 0.17 -0.04 1.90 1.46 1u8xX1 ARG 424 HB3 -0.23 0.06 0.13 -0.04 1.80 1.72 1u8xX1 ARG 424 HG2 -0.32 -0.02 -0.08 -0.04 1.67 1.20 1u8xX1 ARG 424 HG3 -0.83 -0.02 0.07 -0.04 1.67 0.85 1u8xX1 ARG 424 HD2 -1.91 -0.00 0.01 -0.04 3.22 1.28 1u8xX1 ARG 424 HD3 -0.50 -0.01 -0.00 -0.04 3.22 2.66 1u8xX1 LEU 425 H -0.13 0.53 -0.08 -0.55 8.37 8.15 1u8xX1 LEU 425 HA -0.11 -0.01 0.39 -0.75 4.35 3.87 1u8xX1 LEU 425 HB2 -0.47 0.10 0.16 -0.04 1.64 1.39 1u8xX1 LEU 425 HB3 -0.33 -0.01 -0.01 -0.04 1.64 1.25 1u8xX1 LEU 425 HG -0.07 0.14 0.04 -0.04 1.64 1.71 1u8xX1 LEU 425 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1u8xX1 LEU 425 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 1u8xX1 ILE 426 H -0.28 0.63 -0.12 -0.55 8.25 7.92 1u8xX1 ILE 426 HA -0.13 0.03 0.42 -0.75 4.18 3.75 1u8xX1 ILE 426 HB -0.07 0.12 0.16 -0.04 1.89 2.06 1u8xX1 ILE 426 HG12 -0.09 -0.01 -0.02 -0.04 1.49 1.34 1u8xX1 ILE 426 HG13 -0.54 0.04 0.07 -0.04 1.21 0.74 1u8xX1 ILE 426 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1u8xX1 ILE 426 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1u8xX1 LEU 427 H -0.06 0.58 -0.15 -0.55 8.37 8.19 1u8xX1 LEU 427 HA 0.07 0.01 0.37 -0.75 4.35 4.05 1u8xX1 LEU 427 HB2 -0.07 0.06 0.07 -0.04 1.64 1.67 1u8xX1 LEU 427 HB3 -0.20 0.10 0.15 -0.04 1.64 1.65 1u8xX1 LEU 427 HG -0.27 -0.03 -0.26 -0.04 1.64 1.04 1u8xX1 LEU 427 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.90 1u8xX1 LEU 427 HD23 -0.74 -0.00 -0.12 -0.04 0.89 -0.01 1u8xX1 GLU 428 H -0.03 0.63 -0.11 -0.55 8.60 8.53 1u8xX1 GLU 428 HA 0.11 -0.01 0.46 -0.75 4.29 4.11 1u8xX1 GLU 428 HB2 -0.01 0.13 0.17 -0.04 2.09 2.34 1u8xX1 GLU 428 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1u8xX1 GLU 428 HG2 0.05 -0.05 0.03 -0.04 2.34 2.32 1u8xX1 GLU 428 HG3 0.17 -0.01 0.01 -0.04 2.34 2.47 1u8xX1 ASP 429 H 0.02 0.49 -0.23 -0.55 8.40 8.13 1u8xX1 ASP 429 HA 0.02 -0.00 0.46 -0.75 4.63 4.35 1u8xX1 ASP 429 HB2 0.10 0.16 0.14 -0.04 2.71 3.07 1u8xX1 ASP 429 HB3 0.07 -0.07 0.01 -0.04 2.70 2.67 1u8xX1 LEU 430 H 0.02 0.52 -0.10 -0.55 8.37 8.26 1u8xX1 LEU 430 HA -0.10 -0.01 0.38 -0.75 4.35 3.86 1u8xX1 LEU 430 HB2 0.17 0.05 0.07 -0.04 1.64 1.89 1u8xX1 LEU 430 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.60 1u8xX1 LEU 430 HG 0.07 0.12 -0.01 -0.04 1.64 1.78 1u8xX1 LEU 430 HD13 0.19 -0.02 -0.12 -0.04 0.93 0.94 1u8xX1 LEU 430 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1u8xX1 VAL 431 H -0.04 0.60 -0.17 -0.55 8.24 8.08 1u8xX1 VAL 431 HA -0.43 0.05 0.35 -0.75 4.13 3.34 1u8xX1 VAL 431 HB 0.06 0.12 0.16 -0.04 2.12 2.42 1u8xX1 VAL 431 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.80 1u8xX1 VAL 431 HG23 0.33 0.03 -0.01 -0.04 0.95 1.26 1u8xX1 GLU 432 H -0.07 0.40 -0.22 -0.55 8.60 8.16 1u8xX1 GLU 432 HA -0.07 0.00 0.41 -0.75 4.29 3.88 1u8xX1 GLU 432 HB2 -0.03 0.05 0.15 -0.04 2.09 2.22 1u8xX1 GLU 432 HB3 -0.04 0.10 0.17 -0.04 1.99 2.17 1u8xX1 GLU 432 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1u8xX1 GLU 432 HG3 -0.03 -0.01 -0.10 -0.04 2.34 2.15 1u8xX1 ALA 433 H -0.12 0.55 -0.04 -0.55 8.40 8.24 1u8xX1 ALA 433 HA -0.06 -0.03 0.35 -0.75 4.34 3.84 1u8xX1 ALA 433 HB3 -0.08 -0.00 0.06 -0.04 1.41 1.35 1u8xX1 ASN 434 H -0.41 0.51 -0.48 -0.55 8.53 7.60 1u8xX1 ASN 434 HA -0.07 0.09 0.73 -0.75 4.76 4.76 1u8xX1 ASN 434 HB2 -1.74 0.22 0.06 -0.04 2.88 1.39 1u8xX1 ASN 434 HB3 -1.34 -0.09 0.14 -0.04 2.79 1.46 1u8xX1 ASN 434 HD21 -0.09 -0.11 -0.12 -0.04 7.03 6.67 1u8xX1 ASN 434 HD22 -0.53 0.40 0.04 -0.04 7.74 7.61 1u8xX1 LYS 435 H -0.14 0.37 -0.24 -0.55 8.42 7.86 1u8xX1 LYS 435 HA -0.08 0.11 0.26 -0.75 4.32 3.86 1u8xX1 LYS 435 HB2 -0.07 0.07 0.17 -0.04 1.87 1.99 1u8xX1 LYS 435 HB3 -0.06 -0.07 -0.02 -0.04 1.79 1.60 1u8xX1 LYS 435 HG2 -0.07 0.16 0.07 -0.04 1.46 1.58 1u8xX1 LYS 435 HG3 -0.04 -0.09 0.04 -0.04 1.46 1.33 1u8xX1 LYS 435 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1u8xX1 LYS 435 HD3 0.00 0.06 0.01 -0.04 1.68 1.72 1u8xX1 LYS 435 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1u8xX1 LYS 435 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1u8xX1 ASP 436 H -0.15 0.09 -0.18 -0.55 8.40 7.62 1u8xX1 ASP 436 HA -0.19 0.09 0.50 -0.75 4.63 4.27 1u8xX1 ASP 436 HB2 -0.86 0.02 -0.00 -0.04 2.71 1.82 1u8xX1 ASP 436 HB3 -0.56 -0.03 0.10 -0.04 2.70 2.17 1u8xX1 PHE 437 H 0.05 0.52 -0.33 -0.55 8.34 8.02 1u8xX1 PHE 437 HA 0.14 0.14 0.95 -0.75 4.62 5.09 1u8xX1 PHE 437 HB2 0.11 0.09 0.02 -0.04 3.15 3.34 1u8xX1 PHE 437 HB3 0.23 -0.00 0.05 -0.04 3.06 3.30 1u8xX1 PHE 437 HD2 0.04 0.05 -0.03 -0.04 7.28 7.31 1u8xX1 PHE 437 HE2 0.02 -0.04 0.01 -0.04 7.38 7.33 1u8xX1 PHE 437 HZ 0.02 -0.05 0.02 -0.04 7.32 7.26 1u8xX1 TRP 438 H 0.31 0.32 0.11 -0.55 7.97 8.15 1u8xX1 TRP 438 HA 0.18 0.15 0.84 -0.75 4.62 5.04 1u8xX1 TRP 438 HB2 0.08 -0.02 -0.01 -0.04 3.23 3.24 1u8xX1 TRP 438 HB3 0.07 0.10 0.00 -0.04 3.23 3.36 1u8xX1 TRP 438 HD1 0.21 -0.02 -0.37 -0.04 7.22 7.00 1u8xX1 TRP 438 HE1 0.12 0.25 0.06 -0.04 10.20 10.59 1u8xX1 TRP 438 HE3 0.07 0.01 -0.08 -0.04 7.59 7.54 1u8xX1 TRP 438 HZ2 0.07 -0.09 -0.02 -0.04 7.44 7.36 1u8xX1 TRP 438 HZ3 0.02 -0.09 -0.12 -0.04 7.13 6.91 1u8xX1 TRP 438 HH2 0.03 -0.09 -0.14 -0.04 7.19 6.94 1u8xX1 PRO 439 HA -0.02 0.02 0.58 -0.51 4.44 4.51 1u8xX1 PRO 439 HB2 -0.25 0.09 -0.01 -0.04 2.28 2.06 1u8xX1 PRO 439 HB3 -0.40 -0.00 0.11 -0.04 2.02 1.69 1u8xX1 PRO 439 HG2 -0.25 -0.02 -0.01 -0.04 2.03 1.71 1u8xX1 PRO 439 HG3 -1.06 0.09 0.09 -0.04 2.03 1.11 1u8xX1 PRO 439 HD2 0.07 0.09 0.21 -0.04 3.68 4.01 1u8xX1 PRO 439 HD3 0.02 0.12 0.13 -0.04 3.65 3.87 1u8xX1 GLU 440 H -0.02 0.06 0.12 -0.55 8.60 8.22 1u8xX1 GLU 440 HA 0.08 0.09 0.50 -0.75 4.29 4.21 1u8xX1 GLU 440 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 1u8xX1 GLU 440 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1u8xX1 GLU 440 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 1u8xX1 GLU 440 HG3 0.03 0.09 0.03 -0.04 2.34 2.45 1u8xX1 LEU 441 H 0.12 0.13 0.11 -0.55 8.37 8.18 1u8xX1 LEU 441 HA 0.05 0.26 0.61 -0.75 4.35 4.52 1u8xX1 LEU 441 HB2 0.27 -0.08 -0.06 -0.04 1.64 1.72 1u8xX1 LEU 441 HB3 0.21 -0.12 -0.28 -0.04 1.64 1.42 1u8xX1 LEU 441 HG 0.27 0.14 -0.12 -0.04 1.64 1.88 1u8xX1 LEU 441 HD13 0.19 -0.01 -0.18 -0.04 0.93 0.88 1u8xX1 LEU 441 HD23 0.01 0.01 -0.44 -0.04 0.89 0.43 1u8xX1 ASP 442 H 0.06 0.78 0.33 -0.55 8.40 9.02 1u8xX1 ASP 442 HA 0.01 0.02 0.75 -0.75 4.63 4.66 1u8xX1 ASP 442 HB2 0.00 -0.05 0.10 -0.04 2.71 2.72 1u8xX1 ASP 442 HB3 0.01 0.23 0.19 -0.04 2.70 3.09 1u8xX1 GLN 443 H -0.03 0.11 0.20 -0.55 8.47 8.20 1u8xX1 GLN 443 HA -0.08 0.02 0.38 -0.75 4.36 3.92 1u8xX1 GLN 443 HB2 0.06 0.13 0.40 -0.04 2.15 2.71 1u8xX1 GLN 443 HB3 -0.01 -0.01 0.22 -0.04 2.02 2.18 1u8xX1 GLN 443 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.33 1u8xX1 GLN 443 HG3 0.03 0.03 -0.08 -0.04 2.39 2.33 1u8xX1 GLN 443 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 1u8xX1 GLN 443 HE22 0.06 -0.02 0.05 -0.04 7.69 7.74 1u8xX1 SER 444 H -0.55 0.12 -0.06 -0.55 8.46 7.43 1u8xX1 SER 444 HA -0.09 -0.11 0.36 -0.75 4.49 3.89 1u8xX1 SER 444 HB2 -0.13 -0.01 0.05 -0.04 3.95 3.82 1u8xX1 SER 444 HB3 -0.12 0.09 0.18 -0.04 3.93 4.03 1u8xX1 PRO 445 HA -0.03 0.13 0.46 -0.51 4.44 4.49 1u8xX1 PRO 445 HB2 0.08 0.08 0.05 -0.04 2.28 2.45 1u8xX1 PRO 445 HB3 0.08 0.02 0.02 -0.04 2.02 2.10 1u8xX1 PRO 445 HG2 0.15 0.11 0.06 -0.04 2.03 2.31 1u8xX1 PRO 445 HG3 0.37 0.03 -0.06 -0.04 2.03 2.34 1u8xX1 PRO 445 HD2 0.00 0.13 -0.32 -0.04 3.68 3.45 1u8xX1 PRO 445 HD3 -0.30 0.02 -0.16 -0.04 3.65 3.17