============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 3 1.000 16.781 80.432 41.342 -99.200 -91.000 PHE 7 1.000 20.531 80.732 40.498 -99.200 -91.000 TYR 11 0.840 23.701 77.114 26.180 -99.200 -91.000 PHE 16 1.000 32.430 63.132 19.622 -99.200 -91.000 PHE 18 1.000 26.050 70.843 22.365 -99.200 -91.000 TRP 32 1.040 33.832 59.295 23.104 -99.200 -91.000 TRP6 32 1.020 31.705 58.304 22.769 -99.200 -91.000 TRP 33 1.040 36.884 61.033 13.463 -99.200 -91.000 TRP6 33 1.020 35.417 62.580 12.446 -99.200 -91.000 TRP 35 1.040 33.366 53.708 20.590 -99.200 -91.000 TRP6 35 1.020 34.429 51.681 21.186 -99.200 -91.000 HIS 37 0.900 33.288 59.044 11.891 -99.200 -91.000 PHE 51 1.000 29.588 58.458 10.407 -99.200 -91.000 TYR 58 0.840 29.355 76.870 20.108 -99.200 -91.000 TRP 59 1.040 35.422 74.958 14.577 -99.200 -91.000 TRP6 59 1.020 36.732 74.694 16.532 -99.200 -91.000 HIS 66 0.900 28.523 82.226 21.691 -99.200 -91.000 TRP 83 1.040 44.793 66.471 25.873 -99.200 -91.000 TRP6 83 1.020 44.854 64.850 27.591 -99.200 -91.000 PHE 87 1.000 48.691 70.773 23.763 -99.200 -91.000 PHE 92 1.000 52.607 60.135 25.481 -99.200 -91.000 HIS 108 0.900 54.547 69.439 41.965 -99.200 -91.000 HIS 130 0.900 36.647 78.509 15.685 -99.200 -91.000 TYR 131 0.840 38.153 75.049 21.448 -99.200 -91.000 TYR 135 0.840 34.716 78.543 24.362 -99.200 -91.000 TRP 138 1.040 28.711 83.622 26.948 -99.200 -91.000 TRP6 138 1.020 26.421 83.919 26.450 -99.200 -91.000 TYR 150 0.840 38.265 63.895 29.735 -99.200 -91.000 HIS 151 0.900 31.162 67.102 28.269 -99.200 -91.000 TRP 152 1.040 32.591 62.324 29.102 -99.200 -91.000 TRP6 152 1.020 30.389 61.578 28.666 -99.200 -91.000 TRP 157 1.040 48.387 62.792 21.111 -99.200 -91.000 TRP6 157 1.020 48.934 62.893 23.407 -99.200 -91.000 HIS 159 0.900 41.222 55.004 24.855 -99.200 -91.000 TRP 176 1.040 40.985 59.182 31.055 -99.200 -91.000 TRP6 176 1.020 42.236 61.074 31.741 -99.200 -91.000 PHE 185 1.000 43.095 66.689 32.345 -99.200 -91.000 TYR 188 0.840 43.793 70.053 27.516 -99.200 -91.000 TYR 191 0.840 48.878 75.900 25.093 -99.200 -91.000 TRP 194 1.040 50.286 79.997 28.126 -99.200 -91.000 TRP6 194 1.020 51.767 81.832 28.044 -99.200 -91.000 TRP 203 1.040 40.227 78.227 35.428 -99.200 -91.000 TRP6 203 1.020 40.950 78.122 33.181 -99.200 -91.000 TYR 213 0.840 35.471 56.013 37.035 -99.200 -91.000 TYR 217 0.840 38.357 51.337 30.768 -99.200 -91.000 PHE 219 1.000 27.498 49.956 34.633 -99.200 -91.000 PHE 224 1.000 29.758 56.682 27.078 -99.200 -91.000 TYR 228 0.840 40.218 45.168 28.302 -99.200 -91.000 HIS 245 0.900 39.953 67.687 40.294 -99.200 -91.000 TYR 249 0.840 42.645 72.954 43.052 -99.200 -91.000 PHE 255 1.000 51.015 78.576 34.111 -99.200 -91.000 TYR 264 0.840 31.089 62.208 40.320 -99.200 -91.000 PHE 266 1.000 27.565 64.337 42.616 -99.200 -91.000 TRP 268 1.040 17.774 61.081 45.958 -99.200 -91.000 TRP6 268 1.020 19.250 62.010 47.559 -99.200 -91.000 PHE 269 1.000 23.632 55.579 44.114 -99.200 -91.000 PHE 279 1.000 20.973 53.292 49.272 -99.200 -91.000 PHE 282 1.000 25.225 50.619 46.482 -99.200 -91.000 TYR 288 0.840 27.297 61.167 47.873 -99.200 -91.000 TYR 289 0.840 36.902 55.885 45.726 -99.200 -91.000 PHE 290 1.000 36.863 61.432 40.348 -99.200 -91.000 TYR 305 0.840 45.057 64.014 54.411 -99.200 -91.000 TRP 315 1.040 33.752 75.433 40.606 -99.200 -91.000 TRP6 315 1.020 32.193 74.638 39.012 -99.200 -91.000 TYR 320 0.840 18.453 64.784 39.794 -99.200 -91.000 TYR 321 0.840 21.162 64.843 32.664 -99.200 -91.000 TYR 326 0.840 21.239 50.902 43.904 -99.200 -91.000 HIS 337 0.900 16.716 46.517 35.513 -99.200 -91.000 TYR 339 0.840 10.786 52.210 41.424 -99.200 -91.000 PHE 341 1.000 19.842 58.278 35.388 -99.200 -91.000 PHE 358 1.000 19.628 58.484 26.833 -99.200 -91.000 TRP 360 1.040 17.818 58.191 31.183 -99.200 -91.000 TRP6 360 1.020 19.439 59.853 30.750 -99.200 -91.000 TYR 363 0.840 12.512 61.208 42.806 -99.200 -91.000 TYR 368 0.840 14.728 70.074 49.155 -99.200 -91.000 TYR 375 0.840 26.233 73.955 52.478 -99.200 -91.000 TYR 378 0.840 31.449 65.925 48.854 -99.200 -91.000 TYR 400 0.840 13.881 67.073 33.650 -99.200 -91.000 HIS 404 0.900 14.265 68.312 37.330 -99.200 -91.000 TYR 406 0.840 9.476 74.416 44.339 -99.200 -91.000 TRP 409 1.040 12.333 78.885 45.720 -99.200 -91.000 TRP6 409 1.020 12.632 81.176 46.209 -99.200 -91.000 TYR 421 0.840 18.336 74.644 35.815 -99.200 -91.000 HIS 423 0.900 17.222 72.515 30.282 -99.200 -91.000 TRP 424 1.040 22.696 68.080 27.671 -99.200 -91.000 TRP6 424 1.020 24.990 68.663 27.480 -99.200 -91.000 TYR 430 0.840 27.256 61.714 17.627 -99.200 -91.000 TRP 432 1.040 28.177 61.812 24.764 -99.200 -91.000 TRP6 432 1.020 30.402 62.487 24.332 -99.200 -91.000 PHE 436 1.000 23.312 64.025 15.093 -99.200 -91.000 PHE 440 1.000 19.243 64.684 26.945 -99.200 -91.000 PHE 447 1.000 21.155 67.584 14.958 -99.200 -91.000 TYR 453 0.840 13.166 75.071 12.503 -99.200 -91.000 PHE 461 1.000 16.904 79.066 30.070 -99.200 -91.000 HIS 467 0.900 10.031 86.519 38.379 -99.200 -91.000 HIS 476 0.900 1.062 75.826 35.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qvbB1 MET 1 HA -2.95 -0.04 0.14 -0.75 4.52 0.91 1qvbB1 MET 1 HB2 -0.63 -0.07 0.07 -0.04 2.15 1.48 1qvbB1 MET 1 HB3 -0.49 0.00 0.05 -0.04 2.03 1.56 1qvbB1 MET 1 HG2 -0.51 0.11 0.09 -0.04 2.63 2.28 1qvbB1 MET 1 HG3 -0.72 -0.21 0.20 -0.04 2.56 1.79 1qvbB1 MET 1 HE3 -0.29 -0.00 0.01 -0.04 2.10 1.77 1qvbB1 LYS 2 H -0.04 0.25 0.16 -0.55 8.42 8.23 1qvbB1 LYS 2 HA -0.11 0.15 0.98 -0.75 4.32 4.58 1qvbB1 LYS 2 HB2 0.07 -0.12 0.03 -0.04 1.87 1.80 1qvbB1 LYS 2 HB3 0.07 0.22 0.11 -0.04 1.79 2.15 1qvbB1 LYS 2 HG2 0.27 0.13 -0.15 -0.04 1.46 1.67 1qvbB1 LYS 2 HG3 0.05 -0.11 -0.36 -0.04 1.46 0.99 1qvbB1 LYS 2 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.53 1qvbB1 LYS 2 HD3 -0.07 0.10 -0.02 -0.04 1.68 1.65 1qvbB1 LYS 2 HE2 -0.31 0.03 -0.06 -0.04 2.99 2.61 1qvbB1 LYS 2 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.84 1qvbB1 PHE 3 H 0.12 0.74 0.34 -0.55 8.34 8.99 1qvbB1 PHE 3 HA -0.05 0.05 0.65 -0.75 4.62 4.52 1qvbB1 PHE 3 HB2 -0.21 0.12 0.05 -0.04 3.15 3.07 1qvbB1 PHE 3 HB3 -0.75 -0.02 0.07 -0.04 3.06 2.32 1qvbB1 PHE 3 HD2 -0.42 0.09 -0.18 -0.04 7.28 6.73 1qvbB1 PHE 3 HE2 -0.08 -0.04 -0.26 -0.04 7.38 6.96 1qvbB1 PHE 3 HZ 0.05 0.12 -0.03 -0.04 7.32 7.42 1qvbB1 PRO 4 HA 0.09 0.04 0.41 -0.51 4.44 4.47 1qvbB1 PRO 4 HB2 0.17 -0.02 -0.06 -0.04 2.28 2.33 1qvbB1 PRO 4 HB3 0.09 -0.04 0.09 -0.04 2.02 2.12 1qvbB1 PRO 4 HG2 0.10 0.07 0.04 -0.04 2.03 2.19 1qvbB1 PRO 4 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 1qvbB1 PRO 4 HD2 0.19 0.09 0.13 -0.04 3.68 4.05 1qvbB1 PRO 4 HD3 0.10 0.13 0.21 -0.04 3.65 4.05 1qvbB1 LYS 5 H 0.08 0.06 0.15 -0.55 8.42 8.14 1qvbB1 LYS 5 HA 0.08 0.14 0.39 -0.75 4.32 4.18 1qvbB1 LYS 5 HB2 0.05 -0.12 0.17 -0.04 1.87 1.93 1qvbB1 LYS 5 HB3 0.04 0.05 0.04 -0.04 1.79 1.88 1qvbB1 LYS 5 HG2 0.03 0.05 0.08 -0.04 1.46 1.58 1qvbB1 LYS 5 HG3 0.05 -0.03 0.15 -0.04 1.46 1.58 1qvbB1 LYS 5 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1qvbB1 LYS 5 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1qvbB1 LYS 5 HE2 0.03 -0.00 0.07 -0.04 2.99 3.04 1qvbB1 LYS 5 HE3 0.03 -0.02 0.06 -0.04 2.99 3.03 1qvbB1 ASP 6 H 0.08 0.01 -0.10 -0.55 8.40 7.84 1qvbB1 ASP 6 HA 0.06 0.24 0.59 -0.75 4.63 4.76 1qvbB1 ASP 6 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 1qvbB1 ASP 6 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 1qvbB1 PHE 7 H 0.25 0.47 -0.66 -0.55 8.34 7.85 1qvbB1 PHE 7 HA -0.00 0.06 0.42 -0.75 4.62 4.33 1qvbB1 PHE 7 HB2 0.11 -0.07 -0.03 -0.04 3.15 3.12 1qvbB1 PHE 7 HB3 0.09 0.12 -0.01 -0.04 3.06 3.22 1qvbB1 PHE 7 HD2 -0.10 0.02 -0.21 -0.04 7.28 6.96 1qvbB1 PHE 7 HE2 -0.40 0.03 -0.17 -0.04 7.38 6.80 1qvbB1 PHE 7 HZ -0.46 -0.08 -0.26 -0.04 7.32 6.47 1qvbB1 MET 8 H -0.51 0.47 0.34 -0.55 8.47 8.22 1qvbB1 MET 8 HA -0.11 0.11 0.57 -0.75 4.52 4.33 1qvbB1 MET 8 HB2 -0.34 -0.05 0.11 -0.04 2.15 1.83 1qvbB1 MET 8 HB3 -0.18 -0.09 -0.15 -0.04 2.03 1.58 1qvbB1 MET 8 HG2 -0.11 0.02 -0.06 -0.04 2.63 2.43 1qvbB1 MET 8 HG3 -0.17 0.19 0.08 -0.04 2.56 2.62 1qvbB1 MET 8 HE3 -0.26 0.01 -0.18 -0.04 2.10 1.62 1qvbB1 ILE 9 H 0.01 0.25 0.24 -0.55 8.25 8.20 1qvbB1 ILE 9 HA 0.10 0.24 0.99 -0.75 4.18 4.75 1qvbB1 ILE 9 HB 0.12 0.06 0.19 -0.04 1.89 2.22 1qvbB1 ILE 9 HG12 0.26 -0.05 -0.14 -0.04 1.49 1.53 1qvbB1 ILE 9 HG13 0.22 0.09 -0.44 -0.04 1.21 1.03 1qvbB1 ILE 9 HG23 0.10 -0.01 -0.03 -0.04 0.93 0.95 1qvbB1 ILE 9 HD13 0.20 0.02 -0.05 -0.04 0.88 1.01 1qvbB1 GLY 10 H 0.31 0.54 0.33 -0.55 8.43 9.06 1qvbB1 GLY 10 HA2 0.43 0.01 0.44 -0.51 4.01 4.38 1qvbB1 GLY 10 HA3 0.09 0.44 0.68 -0.51 4.01 4.71 1qvbB1 TYR 11 H -0.32 0.43 0.35 -0.55 8.29 8.19 1qvbB1 TYR 11 HA -0.03 0.10 0.67 -0.75 4.56 4.55 1qvbB1 TYR 11 HB2 -0.17 0.10 0.07 -0.04 3.06 3.01 1qvbB1 TYR 11 HB3 -0.16 0.05 -0.32 -0.04 2.98 2.51 1qvbB1 TYR 11 HD2 -0.28 0.12 -0.16 -0.04 7.15 6.79 1qvbB1 TYR 11 HE2 -0.38 0.01 -0.13 -0.04 6.85 6.31 1qvbB1 SER 12 H 0.07 0.35 0.25 -0.55 8.46 8.58 1qvbB1 SER 12 HA -0.22 0.25 1.08 -0.75 4.49 4.85 1qvbB1 SER 12 HB2 0.43 -0.09 0.03 -0.04 3.95 4.28 1qvbB1 SER 12 HB3 0.28 -0.02 0.06 -0.04 3.93 4.21 1qvbB1 SER 13 H -0.12 0.66 0.36 -0.55 8.46 8.81 1qvbB1 SER 13 HA -0.79 0.07 0.63 -0.75 4.49 3.64 1qvbB1 SER 13 HB2 -1.95 -0.05 0.09 -0.04 3.95 2.00 1qvbB1 SER 13 HB3 -0.82 0.03 -0.19 -0.04 3.93 2.91 1qvbB1 SER 14 H -0.23 0.23 0.15 -0.55 8.46 8.07 1qvbB1 SER 14 HA -0.01 0.24 0.78 -0.75 4.49 4.75 1qvbB1 SER 14 HB2 -0.68 0.04 0.10 -0.04 3.95 3.36 1qvbB1 SER 14 HB3 -0.84 0.10 -0.15 -0.04 3.93 3.00 1qvbB1 PRO 15 HA 0.31 0.15 0.52 -0.51 4.44 4.90 1qvbB1 PRO 15 HB2 0.32 -0.07 0.09 -0.04 2.28 2.58 1qvbB1 PRO 15 HB3 0.44 0.07 0.03 -0.04 2.02 2.52 1qvbB1 PRO 15 HG2 0.32 0.02 -0.42 -0.04 2.03 1.92 1qvbB1 PRO 15 HG3 0.36 0.28 -0.31 -0.04 2.03 2.32 1qvbB1 PRO 15 HD2 0.19 0.09 0.13 -0.04 3.68 4.04 1qvbB1 PRO 15 HD3 0.16 0.20 0.12 -0.04 3.65 4.10 1qvbB1 PHE 16 H 0.29 0.18 0.01 -0.55 8.34 8.27 1qvbB1 PHE 16 HA 0.03 0.04 0.32 -0.75 4.62 4.26 1qvbB1 PHE 16 HB2 0.09 -0.03 0.14 -0.04 3.15 3.32 1qvbB1 PHE 16 HB3 -0.34 0.06 0.09 -0.04 3.06 2.82 1qvbB1 PHE 16 HD2 -0.64 0.00 -0.05 -0.04 7.28 6.56 1qvbB1 PHE 16 HE2 0.22 0.02 -0.09 -0.04 7.38 7.49 1qvbB1 PHE 16 HZ 0.27 0.14 -0.17 -0.04 7.32 7.53 1qvbB1 GLN 17 H -0.02 0.05 -0.33 -0.55 8.47 7.62 1qvbB1 GLN 17 HA -0.42 0.15 0.59 -0.75 4.36 3.93 1qvbB1 GLN 17 HB2 0.09 -0.02 -0.00 -0.04 2.15 2.17 1qvbB1 GLN 17 HB3 -0.38 0.01 0.15 -0.04 2.02 1.76 1qvbB1 GLN 17 HG2 -1.26 0.11 0.09 -0.04 2.40 1.30 1qvbB1 GLN 17 HG3 -0.63 -0.16 0.01 -0.04 2.39 1.57 1qvbB1 GLN 17 HE21 0.21 -0.02 -0.11 -0.04 6.97 7.01 1qvbB1 GLN 17 HE22 -0.34 0.25 -0.03 -0.04 7.69 7.53 1qvbB1 PHE 18 H 0.28 0.26 -0.22 -0.55 8.34 8.11 1qvbB1 PHE 18 HA 0.06 0.27 1.21 -0.75 4.62 5.40 1qvbB1 PHE 18 HB2 -0.02 0.08 0.06 -0.04 3.15 3.23 1qvbB1 PHE 18 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 1qvbB1 PHE 18 HD2 -0.08 0.00 -0.06 -0.04 7.28 7.10 1qvbB1 PHE 18 HE2 -0.12 -0.04 -0.02 -0.04 7.38 7.16 1qvbB1 PHE 18 HZ -0.92 0.06 -0.00 -0.04 7.32 6.42 1qvbB1 GLU 19 H 0.26 0.52 0.23 -0.55 8.60 9.05 1qvbB1 GLU 19 HA 0.45 -0.14 0.40 -0.75 4.29 4.24 1qvbB1 GLU 19 HB2 0.13 -0.03 0.12 -0.04 2.09 2.27 1qvbB1 GLU 19 HB3 0.31 0.05 0.01 -0.04 1.99 2.31 1qvbB1 GLU 19 HG2 0.64 0.02 0.01 -0.04 2.34 2.98 1qvbB1 GLU 19 HG3 0.37 0.12 0.27 -0.04 2.34 3.05 1qvbB1 ALA 20 H -0.00 0.08 -0.08 -0.55 8.40 7.85 1qvbB1 ALA 20 HA -0.01 0.07 0.28 -0.75 4.34 3.93 1qvbB1 ALA 20 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.20 1qvbB1 GLY 21 H 0.05 0.06 0.00 -0.55 8.43 8.00 1qvbB1 GLY 21 HA2 0.08 0.08 -0.06 -0.51 4.01 3.60 1qvbB1 GLY 21 HA3 0.10 0.21 0.28 -0.51 4.01 4.08 1qvbB1 ILE 22 H 0.07 0.06 0.06 -0.55 8.25 7.89 1qvbB1 ILE 22 HA 0.04 0.29 0.87 -0.75 4.18 4.63 1qvbB1 ILE 22 HB 0.07 -0.09 0.06 -0.04 1.89 1.89 1qvbB1 ILE 22 HG12 0.07 -0.08 -0.09 -0.04 1.49 1.35 1qvbB1 ILE 22 HG13 0.05 -0.00 -0.03 -0.04 1.21 1.19 1qvbB1 ILE 22 HG23 0.04 0.04 -0.05 -0.04 0.93 0.92 1qvbB1 ILE 22 HD13 0.03 0.07 -0.13 -0.04 0.88 0.81 1qvbB1 PRO 23 HA 0.02 -0.12 0.42 -0.51 4.44 4.25 1qvbB1 PRO 23 HB2 0.02 0.04 0.11 -0.04 2.28 2.41 1qvbB1 PRO 23 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 1qvbB1 PRO 23 HG2 0.03 0.06 0.10 -0.04 2.03 2.17 1qvbB1 PRO 23 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1qvbB1 PRO 23 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 1qvbB1 PRO 23 HD3 0.04 0.33 0.29 -0.04 3.65 4.26 1qvbB1 GLY 24 H -0.02 0.03 0.20 -0.55 8.43 8.09 1qvbB1 GLY 24 HA2 -0.05 -0.00 0.37 -0.51 4.01 3.82 1qvbB1 GLY 24 HA3 -0.02 0.25 0.79 -0.51 4.01 4.52 1qvbB1 SER 25 H -0.07 0.29 0.01 -0.55 8.46 8.14 1qvbB1 SER 25 HA -0.40 0.27 0.84 -0.75 4.49 4.45 1qvbB1 SER 25 HB2 -0.51 -0.06 0.03 -0.04 3.95 3.37 1qvbB1 SER 25 HB3 0.03 0.09 -0.08 -0.04 3.93 3.93 1qvbB1 GLU 26 H -0.18 -0.04 -0.11 -0.55 8.60 7.73 1qvbB1 GLU 26 HA -0.18 -0.01 0.31 -0.75 4.29 3.66 1qvbB1 GLU 26 HB2 -0.46 0.06 -0.09 -0.04 2.09 1.56 1qvbB1 GLU 26 HB3 -0.65 -0.04 -0.03 -0.04 1.99 1.23 1qvbB1 GLU 26 HG2 0.23 0.07 -0.02 -0.04 2.34 2.58 1qvbB1 GLU 26 HG3 0.12 -0.03 -0.00 -0.04 2.34 2.39 1qvbB1 ASP 27 H -0.33 0.11 0.00 -0.55 8.40 7.64 1qvbB1 ASP 27 HA -0.36 0.30 0.78 -0.75 4.63 4.60 1qvbB1 ASP 27 HB2 -0.21 0.14 -0.03 -0.04 2.71 2.57 1qvbB1 ASP 27 HB3 -0.03 -0.07 0.14 -0.04 2.70 2.70 1qvbB1 PRO 28 HA -2.70 0.05 0.47 -0.51 4.44 1.75 1qvbB1 PRO 28 HB2 -0.56 0.07 0.09 -0.04 2.28 1.84 1qvbB1 PRO 28 HB3 -1.28 0.01 0.03 -0.04 2.02 0.73 1qvbB1 PRO 28 HG2 -0.36 0.07 -0.12 -0.04 2.03 1.57 1qvbB1 PRO 28 HG3 -0.38 0.08 -0.03 -0.04 2.03 1.66 1qvbB1 PRO 28 HD2 -0.43 0.22 0.04 -0.04 3.68 3.47 1qvbB1 PRO 28 HD3 -0.73 0.09 -0.33 -0.04 3.65 2.63 1qvbB1 ASN 29 H -0.26 0.07 -0.64 -0.55 8.53 7.15 1qvbB1 ASN 29 HA -0.07 0.27 0.89 -0.75 4.76 5.09 1qvbB1 ASN 29 HB2 -0.05 0.05 0.03 -0.04 2.88 2.87 1qvbB1 ASN 29 HB3 -0.01 0.03 0.26 -0.04 2.79 3.03 1qvbB1 ASN 29 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.92 1qvbB1 ASN 29 HD22 -0.04 0.10 0.03 -0.04 7.74 7.78 1qvbB1 SER 30 H 0.09 0.18 -0.17 -0.55 8.46 8.02 1qvbB1 SER 30 HA -0.04 0.33 1.11 -0.75 4.49 5.14 1qvbB1 SER 30 HB2 0.15 -0.08 0.09 -0.04 3.95 4.07 1qvbB1 SER 30 HB3 0.13 0.01 -0.12 -0.04 3.93 3.91 1qvbB1 ASP 31 H 0.00 0.59 0.32 -0.55 8.40 8.77 1qvbB1 ASP 31 HA -0.02 0.13 0.55 -0.75 4.63 4.53 1qvbB1 ASP 31 HB2 -0.34 -0.03 0.07 -0.04 2.71 2.37 1qvbB1 ASP 31 HB3 -0.20 0.33 0.16 -0.04 2.70 2.95 1qvbB1 TRP 32 H 0.26 0.02 -0.02 -0.55 7.97 7.68 1qvbB1 TRP 32 HA 0.07 0.15 0.41 -0.75 4.62 4.49 1qvbB1 TRP 32 HB2 -0.32 -0.11 0.11 -0.04 3.23 2.87 1qvbB1 TRP 32 HB3 -0.81 0.07 -0.09 -0.04 3.23 2.37 1qvbB1 TRP 32 HD1 -0.01 -0.10 -0.12 -0.04 7.22 6.95 1qvbB1 TRP 32 HE1 -0.32 0.06 -0.07 -0.04 10.20 9.83 1qvbB1 TRP 32 HE3 0.34 -0.03 -0.02 -0.04 7.59 7.85 1qvbB1 TRP 32 HZ2 -2.01 0.02 -0.02 -0.04 7.44 5.40 1qvbB1 TRP 32 HZ3 0.38 0.06 -0.21 -0.04 7.13 7.32 1qvbB1 TRP 32 HH2 -0.48 0.03 -0.03 -0.04 7.19 6.66 1qvbB1 TRP 33 H 0.49 0.04 -0.34 -0.55 7.97 7.60 1qvbB1 TRP 33 HA 0.46 0.07 0.44 -0.75 4.62 4.84 1qvbB1 TRP 33 HB2 0.26 0.04 0.13 -0.04 3.23 3.61 1qvbB1 TRP 33 HB3 0.12 0.05 0.13 -0.04 3.23 3.49 1qvbB1 TRP 33 HD1 -0.05 0.08 -0.15 -0.04 7.22 7.06 1qvbB1 TRP 33 HE1 -0.32 0.05 -0.04 -0.04 10.20 9.86 1qvbB1 TRP 33 HE3 0.10 -0.01 -0.06 -0.04 7.59 7.58 1qvbB1 TRP 33 HZ2 -0.40 0.07 -0.04 -0.04 7.44 7.02 1qvbB1 TRP 33 HZ3 -0.07 -0.07 -0.07 -0.04 7.13 6.87 1qvbB1 TRP 33 HH2 -0.13 0.01 -0.05 -0.04 7.19 6.99 1qvbB1 VAL 34 H 0.37 0.37 -0.06 -0.55 8.24 8.36 1qvbB1 VAL 34 HA 0.09 0.07 0.38 -0.75 4.13 3.91 1qvbB1 VAL 34 HB 0.14 0.04 0.20 -0.04 2.12 2.46 1qvbB1 VAL 34 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 1qvbB1 VAL 34 HG23 0.21 0.03 0.08 -0.04 0.95 1.23 1qvbB1 TRP 35 H 0.26 0.59 -0.10 -0.55 7.97 8.17 1qvbB1 TRP 35 HA -0.10 -0.04 0.34 -0.75 4.62 4.07 1qvbB1 TRP 35 HB2 -0.29 -0.01 0.10 -0.04 3.23 2.99 1qvbB1 TRP 35 HB3 -0.29 0.01 0.14 -0.04 3.23 3.05 1qvbB1 TRP 35 HD1 -0.50 -0.01 -0.17 -0.04 7.22 6.50 1qvbB1 TRP 35 HE1 -0.25 0.73 -0.23 -0.04 10.20 10.41 1qvbB1 TRP 35 HE3 -0.20 -0.12 -0.08 -0.04 7.59 7.15 1qvbB1 TRP 35 HZ2 -0.09 0.07 -0.46 -0.04 7.44 6.91 1qvbB1 TRP 35 HZ3 -0.10 0.08 -0.22 -0.04 7.13 6.84 1qvbB1 TRP 35 HH2 -0.07 0.21 -0.39 -0.04 7.19 6.90 1qvbB1 VAL 36 H 0.27 0.50 -0.17 -0.55 8.24 8.29 1qvbB1 VAL 36 HA 0.02 0.12 0.55 -0.75 4.13 4.07 1qvbB1 VAL 36 HB 0.26 0.04 0.11 -0.04 2.12 2.49 1qvbB1 VAL 36 HG13 0.79 -0.00 -0.03 -0.04 0.97 1.69 1qvbB1 VAL 36 HG23 0.07 0.04 0.02 -0.04 0.95 1.04 1qvbB1 HIS 37 H -0.05 0.35 -0.36 -0.55 8.41 7.80 1qvbB1 HIS 37 HA -0.12 0.16 0.76 -0.75 4.63 4.67 1qvbB1 HIS 37 HB2 -0.42 0.08 0.11 -0.04 3.26 2.99 1qvbB1 HIS 37 HB3 -0.33 -0.07 0.09 -0.04 3.20 2.85 1qvbB1 HIS 37 HD2 -1.15 0.01 0.00 -0.04 6.97 5.79 1qvbB1 HIS 37 HE1 -2.29 -0.15 -0.01 -0.04 7.75 5.25 1qvbB1 ASP 38 H -0.11 0.25 -0.27 -0.55 8.40 7.72 1qvbB1 ASP 38 HA -0.06 0.08 0.44 -0.75 4.63 4.33 1qvbB1 ASP 38 HB2 -0.18 0.09 0.12 -0.04 2.71 2.70 1qvbB1 ASP 38 HB3 -0.36 0.08 0.15 -0.04 2.70 2.53 1qvbB1 PRO 39 HA -0.03 0.14 0.42 -0.51 4.44 4.46 1qvbB1 PRO 39 HB2 -0.03 -0.03 0.11 -0.04 2.28 2.28 1qvbB1 PRO 39 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1qvbB1 PRO 39 HG2 -0.01 0.02 0.11 -0.04 2.03 2.12 1qvbB1 PRO 39 HG3 0.01 0.14 0.14 -0.04 2.03 2.28 1qvbB1 PRO 39 HD2 -0.04 -0.00 0.23 -0.04 3.68 3.82 1qvbB1 PRO 39 HD3 -0.02 0.20 0.29 -0.04 3.65 4.08 1qvbB1 GLU 40 H -0.09 0.13 -0.06 -0.55 8.60 8.03 1qvbB1 GLU 40 HA -0.07 0.11 0.48 -0.75 4.29 4.05 1qvbB1 GLU 40 HB2 -0.12 -0.02 0.06 -0.04 2.09 1.97 1qvbB1 GLU 40 HB3 -0.08 0.07 0.00 -0.04 1.99 1.94 1qvbB1 GLU 40 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 1qvbB1 GLU 40 HG3 -0.05 -0.06 0.06 -0.04 2.34 2.24 1qvbB1 ASN 41 H -0.25 0.07 -0.26 -0.55 8.53 7.55 1qvbB1 ASN 41 HA -0.28 0.06 0.33 -0.75 4.76 4.12 1qvbB1 ASN 41 HB2 -0.46 0.17 0.07 -0.04 2.88 2.62 1qvbB1 ASN 41 HB3 -0.56 -0.01 -0.05 -0.04 2.79 2.13 1qvbB1 ASN 41 HD21 -1.87 -0.12 -0.02 -0.04 7.03 4.98 1qvbB1 ASN 41 HD22 -1.17 0.52 0.17 -0.04 7.74 7.21 1qvbB1 THR 42 H -0.14 0.39 -0.37 -0.55 8.28 7.62 1qvbB1 THR 42 HA -0.07 0.13 0.37 -0.75 4.39 4.06 1qvbB1 THR 42 HB -0.05 0.04 0.11 -0.04 4.32 4.37 1qvbB1 THR 42 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.97 1qvbB1 ALA 43 H -0.07 0.59 0.03 -0.55 8.40 8.41 1qvbB1 ALA 43 HA -0.04 0.02 0.41 -0.75 4.34 3.97 1qvbB1 ALA 43 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.43 1qvbB1 ALA 44 H -0.07 0.52 -0.25 -0.55 8.40 8.06 1qvbB1 ALA 44 HA -0.02 0.02 0.45 -0.75 4.34 4.03 1qvbB1 ALA 44 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.37 1qvbB1 GLY 45 H -0.04 0.35 -0.55 -0.55 8.43 7.64 1qvbB1 GLY 45 HA2 -0.01 0.13 0.31 -0.51 4.01 3.93 1qvbB1 GLY 45 HA3 -0.00 0.02 0.50 -0.51 4.01 4.02 1qvbB1 LEU 46 H -0.04 0.27 -0.12 -0.55 8.37 7.94 1qvbB1 LEU 46 HA 0.08 0.10 0.42 -0.75 4.35 4.19 1qvbB1 LEU 46 HB2 -0.14 -0.03 0.12 -0.04 1.64 1.54 1qvbB1 LEU 46 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.55 1qvbB1 LEU 46 HG -0.01 0.03 -0.08 -0.04 1.64 1.55 1qvbB1 LEU 46 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1qvbB1 LEU 46 HD23 0.11 0.01 0.00 -0.04 0.89 0.97 1qvbB1 VAL 47 H -0.05 0.25 -0.14 -0.55 8.24 7.76 1qvbB1 VAL 47 HA 0.13 0.22 0.88 -0.75 4.13 4.61 1qvbB1 VAL 47 HB 0.10 -0.09 0.08 -0.04 2.12 2.17 1qvbB1 VAL 47 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 1qvbB1 VAL 47 HG23 -0.10 -0.01 -0.28 -0.04 0.95 0.53 1qvbB1 SER 48 H 0.04 0.26 0.15 -0.55 8.46 8.36 1qvbB1 SER 48 HA -0.01 0.17 0.39 -0.75 4.49 4.29 1qvbB1 SER 48 HB2 -0.06 -0.04 -0.01 -0.04 3.95 3.80 1qvbB1 SER 48 HB3 -0.05 0.19 -0.11 -0.04 3.93 3.93 1qvbB1 GLY 49 H -0.00 0.14 -0.12 -0.55 8.43 7.90 1qvbB1 GLY 49 HA2 -0.10 0.06 0.25 -0.51 4.01 3.70 1qvbB1 GLY 49 HA3 -0.12 0.22 0.85 -0.51 4.01 4.45 1qvbB1 ASP 50 H -0.05 -0.02 -0.18 -0.55 8.40 7.60 1qvbB1 ASP 50 HA -0.12 0.12 0.49 -0.75 4.63 4.37 1qvbB1 ASP 50 HB2 -0.09 -0.08 0.01 -0.04 2.71 2.51 1qvbB1 ASP 50 HB3 0.09 0.05 -0.00 -0.04 2.70 2.80 1qvbB1 PHE 51 H 0.12 0.17 0.12 -0.55 8.34 8.19 1qvbB1 PHE 51 HA -0.39 0.30 0.86 -0.75 4.62 4.64 1qvbB1 PHE 51 HB2 -0.08 0.01 0.04 -0.04 3.15 3.08 1qvbB1 PHE 51 HB3 -0.22 -0.18 -0.05 -0.04 3.06 2.57 1qvbB1 PHE 51 HD2 -0.23 0.08 -0.24 -0.04 7.28 6.85 1qvbB1 PHE 51 HE2 -0.19 0.11 -0.02 -0.04 7.38 7.25 1qvbB1 PHE 51 HZ -0.11 0.03 0.00 -0.04 7.32 7.20 1qvbB1 PRO 52 HA -0.83 0.13 0.35 -0.51 4.44 3.58 1qvbB1 PRO 52 HB2 -0.33 -0.05 -0.01 -0.04 2.28 1.85 1qvbB1 PRO 52 HB3 -1.11 0.16 0.08 -0.04 2.02 1.11 1qvbB1 PRO 52 HG2 -0.34 0.03 0.01 -0.04 2.03 1.69 1qvbB1 PRO 52 HG3 -1.78 0.08 -0.01 -0.04 2.03 0.28 1qvbB1 PRO 52 HD2 -0.49 0.05 0.14 -0.04 3.68 3.35 1qvbB1 PRO 52 HD3 -0.47 0.31 0.21 -0.04 3.65 3.65 1qvbB1 GLU 53 H -0.03 0.16 -0.30 -0.55 8.60 7.88 1qvbB1 GLU 53 HA 0.09 -0.08 0.25 -0.75 4.29 3.79 1qvbB1 GLU 53 HB2 0.16 0.12 -0.17 -0.04 2.09 2.16 1qvbB1 GLU 53 HB3 0.16 -0.03 0.01 -0.04 1.99 2.09 1qvbB1 GLU 53 HG2 0.44 0.03 -0.03 -0.04 2.34 2.74 1qvbB1 GLU 53 HG3 0.55 -0.10 -0.03 -0.04 2.34 2.72 1qvbB1 ASN 54 H 0.10 0.31 -0.78 -0.55 8.53 7.62 1qvbB1 ASN 54 HA 0.07 0.29 0.82 -0.75 4.76 5.18 1qvbB1 ASN 54 HB2 0.20 0.06 0.07 -0.04 2.88 3.16 1qvbB1 ASN 54 HB3 -0.03 0.02 0.15 -0.04 2.79 2.89 1qvbB1 ASN 54 HD21 0.10 0.01 -0.05 -0.04 7.03 7.05 1qvbB1 ASN 54 HD22 0.10 -0.09 0.02 -0.04 7.74 7.72 1qvbB1 GLY 55 H 0.09 0.26 -0.50 -0.55 8.43 7.74 1qvbB1 GLY 55 HA2 0.11 -0.01 0.36 -0.51 4.01 3.96 1qvbB1 GLY 55 HA3 0.14 0.06 0.28 -0.51 4.01 3.99 1qvbB1 PRO 56 HA 0.09 0.08 0.37 -0.51 4.44 4.47 1qvbB1 PRO 56 HB2 0.15 -0.05 0.00 -0.04 2.28 2.35 1qvbB1 PRO 56 HB3 0.11 0.06 0.10 -0.04 2.02 2.26 1qvbB1 PRO 56 HG2 0.23 0.25 0.30 -0.04 2.03 2.77 1qvbB1 PRO 56 HG3 0.03 0.01 0.25 -0.04 2.03 2.28 1qvbB1 PRO 56 HD2 0.15 0.09 0.28 -0.04 3.68 4.17 1qvbB1 PRO 56 HD3 0.51 0.06 0.21 -0.04 3.65 4.39 1qvbB1 GLY 57 H 0.17 0.47 -0.30 -0.55 8.43 8.23 1qvbB1 GLY 57 HA2 0.15 0.06 -0.09 -0.51 4.01 3.62 1qvbB1 GLY 57 HA3 0.11 0.07 0.30 -0.51 4.01 3.98 1qvbB1 TYR 58 H 0.34 0.61 -0.02 -0.55 8.29 8.67 1qvbB1 TYR 58 HA 0.07 0.02 0.21 -0.75 4.56 4.10 1qvbB1 TYR 58 HB2 0.19 0.04 -0.08 -0.04 3.06 3.18 1qvbB1 TYR 58 HB3 0.22 -0.06 -0.30 -0.04 2.98 2.80 1qvbB1 TYR 58 HD2 0.11 -0.01 -0.19 -0.04 7.15 7.02 1qvbB1 TYR 58 HE2 0.11 0.05 -0.10 -0.04 6.85 6.87 1qvbB1 TRP 59 H 0.39 0.45 -0.18 -0.55 7.97 8.08 1qvbB1 TRP 59 HA -0.02 0.03 0.35 -0.75 4.62 4.23 1qvbB1 TRP 59 HB2 0.01 -0.15 0.03 -0.04 3.23 3.08 1qvbB1 TRP 59 HB3 -0.04 0.06 -0.02 -0.04 3.23 3.18 1qvbB1 TRP 59 HD1 -0.22 0.02 -0.18 -0.04 7.22 6.80 1qvbB1 TRP 59 HE1 -0.56 0.02 -0.03 -0.04 10.20 9.59 1qvbB1 TRP 59 HE3 -0.05 -0.08 -0.01 -0.04 7.59 7.41 1qvbB1 TRP 59 HZ2 -0.38 0.01 -0.02 -0.04 7.44 7.01 1qvbB1 TRP 59 HZ3 -0.85 -0.07 -0.01 -0.04 7.13 6.16 1qvbB1 TRP 59 HH2 -0.45 -0.00 0.02 -0.04 7.19 6.72 1qvbB1 ASN 60 H 0.12 0.40 -0.34 -0.55 8.53 8.16 1qvbB1 ASN 60 HA -0.02 0.19 0.89 -0.75 4.76 5.07 1qvbB1 ASN 60 HB2 0.07 0.11 0.07 -0.04 2.88 3.08 1qvbB1 ASN 60 HB3 0.03 -0.01 0.03 -0.04 2.79 2.80 1qvbB1 ASN 60 HD21 0.16 0.00 -0.12 -0.04 7.03 7.03 1qvbB1 ASN 60 HD22 0.07 0.01 -0.02 -0.04 7.74 7.77 1qvbB1 LEU 61 H -0.03 0.38 0.09 -0.55 8.37 8.27 1qvbB1 LEU 61 HA -0.08 0.17 0.82 -0.75 4.35 4.51 1qvbB1 LEU 61 HB2 0.02 0.04 -0.10 -0.04 1.64 1.56 1qvbB1 LEU 61 HB3 -0.02 -0.10 0.11 -0.04 1.64 1.58 1qvbB1 LEU 61 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 1qvbB1 LEU 61 HD13 0.01 0.07 0.00 -0.04 0.93 0.97 1qvbB1 LEU 61 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.75 1qvbB1 ASN 62 H -0.39 0.43 -0.24 -0.55 8.53 7.78 1qvbB1 ASN 62 HA -0.69 -0.05 0.30 -0.75 4.76 3.57 1qvbB1 ASN 62 HB2 -0.90 -0.01 -0.02 -0.04 2.88 1.91 1qvbB1 ASN 62 HB3 -1.14 0.23 0.08 -0.04 2.79 1.92 1qvbB1 ASN 62 HD21 -0.36 0.02 -0.05 -0.04 7.03 6.59 1qvbB1 ASN 62 HD22 -0.43 0.19 -0.16 -0.04 7.74 7.30 1qvbB1 GLN 63 H -0.25 0.17 -0.28 -0.55 8.47 7.57 1qvbB1 GLN 63 HA -0.09 0.11 0.35 -0.75 4.36 3.98 1qvbB1 GLN 63 HB2 -0.10 0.03 0.06 -0.04 2.15 2.09 1qvbB1 GLN 63 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.92 1qvbB1 GLN 63 HG2 0.00 -0.02 -0.14 -0.04 2.40 2.20 1qvbB1 GLN 63 HG3 0.01 0.05 0.02 -0.04 2.39 2.44 1qvbB1 GLN 63 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.88 1qvbB1 GLN 63 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 1qvbB1 ASN 64 H -0.08 0.25 -0.15 -0.55 8.53 8.01 1qvbB1 ASN 64 HA 0.01 0.06 0.49 -0.75 4.76 4.56 1qvbB1 ASN 64 HB2 -0.03 0.14 0.13 -0.04 2.88 3.07 1qvbB1 ASN 64 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.74 1qvbB1 ASN 64 HD21 -0.03 0.00 0.02 -0.04 7.03 6.98 1qvbB1 ASN 64 HD22 -0.04 0.04 0.07 -0.04 7.74 7.76 1qvbB1 ASP 65 H -0.03 0.46 -0.17 -0.55 8.40 8.11 1qvbB1 ASP 65 HA 0.05 0.04 0.50 -0.75 4.63 4.47 1qvbB1 ASP 65 HB2 0.19 0.09 0.00 -0.04 2.71 2.96 1qvbB1 ASP 65 HB3 0.13 -0.06 -0.05 -0.04 2.70 2.68 1qvbB1 HIS 66 H 0.07 0.57 -0.18 -0.55 8.41 8.33 1qvbB1 HIS 66 HA 0.25 0.01 0.42 -0.75 4.63 4.55 1qvbB1 HIS 66 HB2 0.21 0.11 0.10 -0.04 3.26 3.64 1qvbB1 HIS 66 HB3 0.54 0.05 -0.05 -0.04 3.20 3.70 1qvbB1 HIS 66 HD2 0.14 -0.11 -0.18 -0.04 6.97 6.77 1qvbB1 HIS 66 HE1 0.22 0.29 -0.08 -0.04 7.75 8.15 1qvbB1 ASP 67 H 0.18 0.41 -0.23 -0.55 8.40 8.21 1qvbB1 ASP 67 HA 0.16 0.09 0.40 -0.75 4.63 4.54 1qvbB1 ASP 67 HB2 0.07 0.08 0.14 -0.04 2.71 2.96 1qvbB1 ASP 67 HB3 0.07 -0.04 0.01 -0.04 2.70 2.69 1qvbB1 LEU 68 H 0.10 0.42 -0.24 -0.55 8.37 8.11 1qvbB1 LEU 68 HA 0.06 0.01 0.34 -0.75 4.35 4.01 1qvbB1 LEU 68 HB2 0.03 0.15 0.17 -0.04 1.64 1.95 1qvbB1 LEU 68 HB3 0.03 0.06 0.07 -0.04 1.64 1.75 1qvbB1 LEU 68 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1qvbB1 LEU 68 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1qvbB1 LEU 68 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.72 1qvbB1 ALA 69 H 0.17 0.64 -0.19 -0.55 8.40 8.47 1qvbB1 ALA 69 HA 0.13 -0.06 0.33 -0.75 4.34 3.99 1qvbB1 ALA 69 HB3 0.27 0.03 0.07 -0.04 1.41 1.74 1qvbB1 GLU 70 H 0.33 0.57 -0.21 -0.55 8.60 8.74 1qvbB1 GLU 70 HA 0.25 0.15 0.43 -0.75 4.29 4.36 1qvbB1 GLU 70 HB2 0.24 0.10 0.14 -0.04 2.09 2.52 1qvbB1 GLU 70 HB3 0.14 0.02 0.14 -0.04 1.99 2.25 1qvbB1 GLU 70 HG2 0.04 -0.06 -0.06 -0.04 2.34 2.22 1qvbB1 GLU 70 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 1qvbB1 LYS 71 H 0.13 0.61 -0.16 -0.55 8.42 8.44 1qvbB1 LYS 71 HA 0.08 0.01 0.41 -0.75 4.32 4.06 1qvbB1 LYS 71 HB2 0.07 -0.00 0.11 -0.04 1.87 2.01 1qvbB1 LYS 71 HB3 0.08 0.09 0.14 -0.04 1.79 2.06 1qvbB1 LYS 71 HG2 0.06 -0.01 -0.08 -0.04 1.46 1.40 1qvbB1 LYS 71 HG3 0.05 -0.03 0.08 -0.04 1.46 1.53 1qvbB1 LYS 71 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.62 1qvbB1 LYS 71 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1qvbB1 LYS 71 HE2 0.04 0.06 -0.01 -0.04 2.99 3.04 1qvbB1 LYS 71 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 1qvbB1 LEU 72 H 0.16 0.39 -0.41 -0.55 8.37 7.96 1qvbB1 LEU 72 HA 0.15 0.06 0.67 -0.75 4.35 4.49 1qvbB1 LEU 72 HB2 0.22 0.06 0.08 -0.04 1.64 1.96 1qvbB1 LEU 72 HB3 0.33 -0.07 0.12 -0.04 1.64 1.97 1qvbB1 LEU 72 HG 0.08 0.29 -0.02 -0.04 1.64 1.94 1qvbB1 LEU 72 HD13 -0.02 -0.05 -0.07 -0.04 0.93 0.75 1qvbB1 LEU 72 HD23 0.09 0.00 -0.12 -0.04 0.89 0.82 1qvbB1 GLY 73 H 0.18 0.46 -0.38 -0.55 8.43 8.14 1qvbB1 GLY 73 HA2 0.13 0.07 0.25 -0.51 4.01 3.94 1qvbB1 GLY 73 HA3 0.12 0.05 0.61 -0.51 4.01 4.28 1qvbB1 VAL 74 H 0.33 0.46 -0.05 -0.55 8.24 8.43 1qvbB1 VAL 74 HA 0.39 0.07 0.47 -0.75 4.13 4.30 1qvbB1 VAL 74 HB 0.42 -0.05 -0.13 -0.04 2.12 2.32 1qvbB1 VAL 74 HG13 0.17 -0.04 -0.09 -0.04 0.97 0.96 1qvbB1 VAL 74 HG23 0.38 -0.01 -0.02 -0.04 0.95 1.25 1qvbB1 ASN 75 H 0.22 0.54 0.48 -0.55 8.53 9.22 1qvbB1 ASN 75 HA 0.16 0.22 1.00 -0.75 4.76 5.39 1qvbB1 ASN 75 HB2 0.04 -0.04 0.18 -0.04 2.88 3.03 1qvbB1 ASN 75 HB3 0.09 0.10 0.06 -0.04 2.79 3.00 1qvbB1 ASN 75 HD21 0.09 0.01 0.22 -0.04 7.03 7.31 1qvbB1 ASN 75 HD22 0.09 0.10 0.14 -0.04 7.74 8.04 1qvbB1 THR 76 H 0.20 0.31 0.22 -0.55 8.28 8.46 1qvbB1 THR 76 HA 0.26 0.33 0.83 -0.75 4.39 5.07 1qvbB1 THR 76 HB 0.00 0.09 -0.15 -0.04 4.32 4.22 1qvbB1 THR 76 HG23 -0.03 -0.04 -0.27 -0.04 1.22 0.84 1qvbB1 ILE 77 H -0.05 0.68 0.25 -0.55 8.25 8.57 1qvbB1 ILE 77 HA -0.54 0.25 1.02 -0.75 4.18 4.14 1qvbB1 ILE 77 HB -1.09 0.02 -0.01 -0.04 1.89 0.77 1qvbB1 ILE 77 HG12 -1.23 -0.02 -0.11 -0.04 1.49 0.09 1qvbB1 ILE 77 HG13 -1.13 0.01 -0.53 -0.04 1.21 -0.48 1qvbB1 ILE 77 HG23 -0.94 -0.01 -0.21 -0.04 0.93 -0.27 1qvbB1 ILE 77 HD13 -1.95 -0.01 -0.15 -0.04 0.88 -1.27 1qvbB1 ARG 78 H -0.38 0.49 0.31 -0.55 8.46 8.32 1qvbB1 ARG 78 HA -0.19 0.27 1.09 -0.75 4.34 4.76 1qvbB1 ARG 78 HB2 -0.06 0.00 -0.08 -0.04 1.90 1.73 1qvbB1 ARG 78 HB3 -0.07 -0.01 0.10 -0.04 1.80 1.79 1qvbB1 ARG 78 HG2 0.02 0.13 -0.36 -0.04 1.67 1.43 1qvbB1 ARG 78 HG3 0.11 -0.04 -0.19 -0.04 1.67 1.52 1qvbB1 ARG 78 HD2 0.14 0.00 -0.11 -0.04 3.22 3.22 1qvbB1 ARG 78 HD3 0.10 -0.08 -0.01 -0.04 3.22 3.19 1qvbB1 VAL 79 H -0.22 0.64 0.33 -0.55 8.24 8.45 1qvbB1 VAL 79 HA -0.13 0.17 0.92 -0.75 4.13 4.34 1qvbB1 VAL 79 HB -0.08 -0.06 0.03 -0.04 2.12 1.97 1qvbB1 VAL 79 HG13 -0.38 -0.01 -0.33 -0.04 0.97 0.21 1qvbB1 VAL 79 HG23 -0.98 0.02 -0.17 -0.04 0.95 -0.21 1qvbB1 GLY 80 H 0.13 0.07 0.07 -0.55 8.43 8.16 1qvbB1 GLY 80 HA2 0.17 0.51 1.03 -0.51 4.01 5.21 1qvbB1 GLY 80 HA3 0.23 -0.12 0.27 -0.51 4.01 3.87 1qvbB1 VAL 81 H 0.26 0.44 0.14 -0.55 8.24 8.53 1qvbB1 VAL 81 HA -0.21 0.09 0.77 -0.75 4.13 4.02 1qvbB1 VAL 81 HB 0.18 0.07 0.06 -0.04 2.12 2.39 1qvbB1 VAL 81 HG13 -0.29 0.00 -0.14 -0.04 0.97 0.50 1qvbB1 VAL 81 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.64 1qvbB1 GLU 82 H 0.41 0.16 0.08 -0.55 8.60 8.70 1qvbB1 GLU 82 HA 0.38 0.09 0.61 -0.75 4.29 4.61 1qvbB1 GLU 82 HB2 0.37 0.07 0.14 -0.04 2.09 2.63 1qvbB1 GLU 82 HB3 0.28 -0.13 -0.07 -0.04 1.99 2.03 1qvbB1 GLU 82 HG2 0.37 -0.00 0.01 -0.04 2.34 2.68 1qvbB1 GLU 82 HG3 0.27 0.05 -0.03 -0.04 2.34 2.60 1qvbB1 TRP 83 H 0.48 0.24 0.26 -0.55 7.97 8.41 1qvbB1 TRP 83 HA -0.43 0.16 0.38 -0.75 4.62 3.97 1qvbB1 TRP 83 HB2 -0.06 0.12 0.24 -0.04 3.23 3.49 1qvbB1 TRP 83 HB3 -0.03 -0.10 0.14 -0.04 3.23 3.20 1qvbB1 TRP 83 HD1 0.06 -0.07 0.07 -0.04 7.22 7.23 1qvbB1 TRP 83 HE1 0.28 0.04 -0.02 -0.04 10.20 10.45 1qvbB1 TRP 83 HE3 0.05 0.01 0.07 -0.04 7.59 7.69 1qvbB1 TRP 83 HZ2 0.17 -0.04 -0.32 -0.04 7.44 7.21 1qvbB1 TRP 83 HZ3 -0.62 -0.01 -0.00 -0.04 7.13 6.46 1qvbB1 TRP 83 HH2 -0.07 0.09 -0.01 -0.04 7.19 7.17 1qvbB1 SER 84 H 0.22 0.03 -0.26 -0.55 8.46 7.90 1qvbB1 SER 84 HA 0.07 0.26 0.21 -0.75 4.49 4.28 1qvbB1 SER 84 HB2 -0.00 0.07 -0.21 -0.04 3.95 3.77 1qvbB1 SER 84 HB3 -0.10 -0.04 -0.16 -0.04 3.93 3.58 1qvbB1 ARG 85 H 0.23 0.20 -0.45 -0.55 8.46 7.90 1qvbB1 ARG 85 HA 0.06 0.10 0.56 -0.75 4.34 4.31 1qvbB1 ARG 85 HB2 0.39 0.08 0.05 -0.04 1.90 2.38 1qvbB1 ARG 85 HB3 0.14 0.04 0.04 -0.04 1.80 1.98 1qvbB1 ARG 85 HG2 -0.06 0.02 -0.05 -0.04 1.67 1.54 1qvbB1 ARG 85 HG3 0.17 -0.17 -0.03 -0.04 1.67 1.61 1qvbB1 ARG 85 HD2 0.08 -0.11 -0.02 -0.04 3.22 3.13 1qvbB1 ARG 85 HD3 0.37 0.02 0.01 -0.04 3.22 3.58 1qvbB1 ILE 86 H 0.26 0.32 -0.15 -0.55 8.25 8.12 1qvbB1 ILE 86 HA 0.08 0.02 0.50 -0.75 4.18 4.03 1qvbB1 ILE 86 HB 0.17 0.10 0.12 -0.04 1.89 2.24 1qvbB1 ILE 86 HG12 0.33 0.16 -0.02 -0.04 1.49 1.92 1qvbB1 ILE 86 HG13 0.39 0.02 -0.09 -0.04 1.21 1.49 1qvbB1 ILE 86 HG23 -0.45 -0.00 -0.08 -0.04 0.93 0.36 1qvbB1 ILE 86 HD13 0.29 -0.02 -0.15 -0.04 0.88 0.96 1qvbB1 PHE 87 H 0.32 0.56 -0.03 -0.55 8.34 8.64 1qvbB1 PHE 87 HA 0.16 0.23 0.88 -0.75 4.62 5.13 1qvbB1 PHE 87 HB2 0.54 -0.06 0.13 -0.04 3.15 3.71 1qvbB1 PHE 87 HB3 0.26 0.13 0.06 -0.04 3.06 3.47 1qvbB1 PHE 87 HD2 0.31 0.03 -0.09 -0.04 7.28 7.49 1qvbB1 PHE 87 HE2 0.09 0.11 -0.01 -0.04 7.38 7.53 1qvbB1 PHE 87 HZ -0.58 -0.00 -0.10 -0.04 7.32 6.59 1qvbB1 PRO 88 HA 0.19 0.02 0.51 -0.51 4.44 4.64 1qvbB1 PRO 88 HB2 0.07 0.01 0.01 -0.04 2.28 2.34 1qvbB1 PRO 88 HB3 0.05 -0.07 0.11 -0.04 2.02 2.07 1qvbB1 PRO 88 HG2 0.06 -0.02 0.06 -0.04 2.03 2.08 1qvbB1 PRO 88 HG3 0.08 0.16 0.03 -0.04 2.03 2.26 1qvbB1 PRO 88 HD2 0.12 0.13 0.09 -0.04 3.68 3.98 1qvbB1 PRO 88 HD3 0.12 0.21 -0.63 -0.04 3.65 3.31 1qvbB1 LYS 89 H 0.12 0.17 -0.24 -0.55 8.42 7.91 1qvbB1 LYS 89 HA -0.09 0.11 0.75 -0.75 4.32 4.33 1qvbB1 LYS 89 HB2 -0.08 0.07 -0.02 -0.04 1.87 1.79 1qvbB1 LYS 89 HB3 -0.16 0.02 0.06 -0.04 1.79 1.68 1qvbB1 LYS 89 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.30 1qvbB1 LYS 89 HG3 -0.02 0.05 0.00 -0.04 1.46 1.45 1qvbB1 LYS 89 HD2 0.00 0.03 -0.10 -0.04 1.69 1.59 1qvbB1 LYS 89 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1qvbB1 LYS 89 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 1qvbB1 LYS 89 HE3 -0.07 0.03 0.05 -0.04 2.99 2.95 1qvbB1 PRO 90 HA -3.47 0.01 0.41 -0.51 4.44 0.88 1qvbB1 PRO 90 HB2 -0.46 0.01 0.06 -0.04 2.28 1.85 1qvbB1 PRO 90 HB3 -0.83 0.01 0.08 -0.04 2.02 1.24 1qvbB1 PRO 90 HG2 -0.16 0.07 0.09 -0.04 2.03 1.99 1qvbB1 PRO 90 HG3 -0.35 0.01 0.08 -0.04 2.03 1.73 1qvbB1 PRO 90 HD2 -0.31 0.12 0.18 -0.04 3.68 3.62 1qvbB1 PRO 90 HD3 -0.26 0.15 0.26 -0.04 3.65 3.76 1qvbB1 THR 91 H -1.63 0.14 0.14 -0.55 8.28 6.38 1qvbB1 THR 91 HA -0.39 0.22 0.77 -0.75 4.39 4.24 1qvbB1 THR 91 HB -0.34 0.02 0.13 -0.04 4.32 4.09 1qvbB1 THR 91 HG23 -0.73 0.05 -0.06 -0.04 1.22 0.44 1qvbB1 PHE 92 H -0.62 0.01 -0.15 -0.55 8.34 7.03 1qvbB1 PHE 92 HA -0.06 0.10 0.30 -0.75 4.62 4.20 1qvbB1 PHE 92 HB2 -0.17 -0.03 0.01 -0.04 3.15 2.92 1qvbB1 PHE 92 HB3 -0.06 0.06 -0.08 -0.04 3.06 2.93 1qvbB1 PHE 92 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.28 1qvbB1 PHE 92 HE2 0.20 0.07 -0.04 -0.04 7.38 7.57 1qvbB1 PHE 92 HZ 0.20 0.01 -0.00 -0.04 7.32 7.48 1qvbB1 ASN 93 H -0.04 0.07 -0.40 -0.55 8.53 7.62 1qvbB1 ASN 93 HA 0.01 0.13 0.39 -0.75 4.76 4.53 1qvbB1 ASN 93 HB2 -0.05 0.04 -0.05 -0.04 2.88 2.77 1qvbB1 ASN 93 HB3 -0.03 -0.01 0.04 -0.04 2.79 2.75 1qvbB1 ASN 93 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 1qvbB1 ASN 93 HD22 -0.06 0.06 -0.04 -0.04 7.74 7.66 1qvbB1 VAL 94 H -0.06 0.41 -0.40 -0.55 8.24 7.64 1qvbB1 VAL 94 HA -0.04 -0.01 0.51 -0.75 4.13 3.83 1qvbB1 VAL 94 HB -0.07 0.13 0.15 -0.04 2.12 2.29 1qvbB1 VAL 94 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.82 1qvbB1 VAL 94 HG23 -0.11 -0.02 -0.04 -0.04 0.95 0.74 1qvbB1 LYS 95 H -0.01 0.26 0.15 -0.55 8.42 8.26 1qvbB1 LYS 95 HA 0.01 0.08 0.23 -0.75 4.32 3.89 1qvbB1 LYS 95 HB2 -0.00 -0.13 0.15 -0.04 1.87 1.84 1qvbB1 LYS 95 HB3 0.00 0.01 -0.03 -0.04 1.79 1.74 1qvbB1 LYS 95 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1qvbB1 LYS 95 HG3 -0.01 0.11 0.14 -0.04 1.46 1.66 1qvbB1 LYS 95 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1qvbB1 LYS 95 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1qvbB1 LYS 95 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1qvbB1 LYS 95 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1qvbB1 VAL 96 H 0.00 -0.06 -0.02 -0.55 8.24 7.61 1qvbB1 VAL 96 HA 0.02 -0.05 0.45 -0.75 4.13 3.80 1qvbB1 VAL 96 HB 0.03 0.35 0.01 -0.04 2.12 2.46 1qvbB1 VAL 96 HG13 0.04 0.17 -0.19 -0.04 0.97 0.95 1qvbB1 VAL 96 HG23 0.00 -0.05 -0.14 -0.04 0.95 0.72 1qvbB1 PRO 97 HA 0.03 0.03 0.47 -0.51 4.44 4.46 1qvbB1 PRO 97 HB2 0.06 -0.04 0.07 -0.04 2.28 2.32 1qvbB1 PRO 97 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1qvbB1 PRO 97 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1qvbB1 PRO 97 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1qvbB1 PRO 97 HD2 0.05 0.34 0.36 -0.04 3.68 4.38 1qvbB1 PRO 97 HD3 0.02 -0.03 0.29 -0.04 3.65 3.89 1qvbB1 VAL 98 H 0.04 0.17 0.15 -0.55 8.24 8.05 1qvbB1 VAL 98 HA 0.08 0.25 1.01 -0.75 4.13 4.72 1qvbB1 VAL 98 HB 0.04 -0.05 0.13 -0.04 2.12 2.19 1qvbB1 VAL 98 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.82 1qvbB1 VAL 98 HG23 0.05 0.06 -0.17 -0.04 0.95 0.85 1qvbB1 GLU 99 H 0.11 0.61 0.21 -0.55 8.60 8.98 1qvbB1 GLU 99 HA 0.02 0.08 0.66 -0.75 4.29 4.29 1qvbB1 GLU 99 HB2 0.06 0.01 0.01 -0.04 2.09 2.13 1qvbB1 GLU 99 HB3 0.08 -0.08 0.01 -0.04 1.99 1.95 1qvbB1 GLU 99 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1qvbB1 GLU 99 HG3 -0.05 0.01 -0.08 -0.04 2.34 2.19 1qvbB1 ARG 100 H 0.01 0.23 0.21 -0.55 8.46 8.36 1qvbB1 ARG 100 HA 0.02 0.25 1.09 -0.75 4.34 4.94 1qvbB1 ARG 100 HB2 0.01 -0.02 0.09 -0.04 1.90 1.93 1qvbB1 ARG 100 HB3 0.00 -0.01 -0.09 -0.04 1.80 1.66 1qvbB1 ARG 100 HG2 0.02 0.05 -0.25 -0.04 1.67 1.44 1qvbB1 ARG 100 HG3 0.02 0.00 -0.45 -0.04 1.67 1.21 1qvbB1 ARG 100 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1qvbB1 ARG 100 HD3 0.01 0.03 -0.09 -0.04 3.22 3.13 1qvbB1 ASP 101 H -0.00 0.34 0.15 -0.55 8.40 8.34 1qvbB1 ASP 101 HA -0.00 0.15 0.44 -0.75 4.63 4.47 1qvbB1 ASP 101 HB2 -0.01 -0.00 0.20 -0.04 2.71 2.86 1qvbB1 ASP 101 HB3 -0.01 0.08 0.12 -0.04 2.70 2.85 1qvbB1 GLU 102 H -0.01 0.13 0.17 -0.55 8.60 8.35 1qvbB1 GLU 102 HA -0.01 0.19 0.47 -0.75 4.29 4.19 1qvbB1 GLU 102 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1qvbB1 GLU 102 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 1qvbB1 GLU 102 HG2 -0.01 -0.06 0.12 -0.04 2.34 2.35 1qvbB1 GLU 102 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1qvbB1 ASN 103 H -0.01 -0.01 -0.11 -0.55 8.53 7.85 1qvbB1 ASN 103 HA -0.01 0.26 0.68 -0.75 4.76 4.93 1qvbB1 ASN 103 HB2 -0.02 -0.08 0.02 -0.04 2.88 2.76 1qvbB1 ASN 103 HB3 -0.02 0.07 0.14 -0.04 2.79 2.94 1qvbB1 ASN 103 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1qvbB1 ASN 103 HD22 -0.02 0.04 0.01 -0.04 7.74 7.74 1qvbB1 GLY 104 H -0.01 0.27 -0.57 -0.55 8.43 7.57 1qvbB1 GLY 104 HA2 -0.00 0.09 0.19 -0.51 4.01 3.77 1qvbB1 GLY 104 HA3 -0.01 0.17 0.58 -0.51 4.01 4.24 1qvbB1 SER 105 H -0.01 -0.10 -0.33 -0.55 8.46 7.48 1qvbB1 SER 105 HA -0.01 0.12 0.36 -0.75 4.49 4.20 1qvbB1 SER 105 HB2 -0.02 -0.14 0.00 -0.04 3.95 3.75 1qvbB1 SER 105 HB3 -0.03 0.10 -0.09 -0.04 3.93 3.87 1qvbB1 ILE 106 H 0.01 0.16 0.09 -0.55 8.25 7.96 1qvbB1 ILE 106 HA 0.03 0.25 0.73 -0.75 4.18 4.43 1qvbB1 ILE 106 HB 0.04 -0.03 0.18 -0.04 1.89 2.03 1qvbB1 ILE 106 HG12 0.03 0.07 -0.08 -0.04 1.49 1.47 1qvbB1 ILE 106 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 1qvbB1 ILE 106 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 1qvbB1 ILE 106 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 1qvbB1 VAL 107 H 0.02 0.31 0.09 -0.55 8.24 8.12 1qvbB1 VAL 107 HA -0.00 0.11 0.43 -0.75 4.13 3.91 1qvbB1 VAL 107 HB 0.01 -0.00 0.06 -0.04 2.12 2.15 1qvbB1 VAL 107 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1qvbB1 VAL 107 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 1qvbB1 HIS 108 H 0.08 0.29 -0.15 -0.55 8.41 8.10 1qvbB1 HIS 108 HA 0.01 0.17 0.48 -0.75 4.63 4.53 1qvbB1 HIS 108 HB2 -0.00 0.16 -0.29 -0.04 3.26 3.08 1qvbB1 HIS 108 HB3 0.00 -0.16 -0.07 -0.04 3.20 2.93 1qvbB1 HIS 108 HD2 -0.00 0.07 0.00 -0.04 6.97 7.00 1qvbB1 HIS 108 HE1 0.00 -0.07 -0.24 -0.04 7.75 7.40 1qvbB1 VAL 109 H -0.49 0.32 0.09 -0.55 8.24 7.62 1qvbB1 VAL 109 HA 0.06 0.25 0.96 -0.75 4.13 4.64 1qvbB1 VAL 109 HB -0.06 0.01 0.10 -0.04 2.12 2.13 1qvbB1 VAL 109 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 1qvbB1 VAL 109 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.71 1qvbB1 ASP 110 H 0.12 0.57 0.12 -0.55 8.40 8.65 1qvbB1 ASP 110 HA 0.09 0.17 0.86 -0.75 4.63 5.01 1qvbB1 ASP 110 HB2 0.30 -0.00 -0.04 -0.04 2.71 2.93 1qvbB1 ASP 110 HB3 0.11 -0.01 0.18 -0.04 2.70 2.94 1qvbB1 VAL 111 H 0.05 0.33 0.09 -0.55 8.24 8.16 1qvbB1 VAL 111 HA 0.03 0.08 0.87 -0.75 4.13 4.36 1qvbB1 VAL 111 HB 0.07 0.06 0.18 -0.04 2.12 2.40 1qvbB1 VAL 111 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.86 1qvbB1 VAL 111 HG23 0.01 0.04 -0.26 -0.04 0.95 0.69 1qvbB1 ASP 112 H 0.03 0.08 0.07 -0.55 8.40 8.03 1qvbB1 ASP 112 HA 0.08 0.33 0.74 -0.75 4.63 5.02 1qvbB1 ASP 112 HB2 0.01 -0.08 0.21 -0.04 2.71 2.81 1qvbB1 ASP 112 HB3 0.02 0.11 0.04 -0.04 2.70 2.83 1qvbB1 ASP 113 H 0.02 0.21 0.16 -0.55 8.40 8.24 1qvbB1 ASP 113 HA -0.04 0.17 0.37 -0.75 4.63 4.38 1qvbB1 ASP 113 HB2 -0.01 -0.05 0.12 -0.04 2.71 2.74 1qvbB1 ASP 113 HB3 -0.04 0.06 0.04 -0.04 2.70 2.71 1qvbB1 LYS 114 H -0.03 0.07 -0.14 -0.55 8.42 7.77 1qvbB1 LYS 114 HA -0.06 0.14 0.46 -0.75 4.32 4.11 1qvbB1 LYS 114 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 1qvbB1 LYS 114 HB3 -0.03 0.06 -0.02 -0.04 1.79 1.77 1qvbB1 LYS 114 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 1qvbB1 LYS 114 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1qvbB1 LYS 114 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1qvbB1 LYS 114 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1qvbB1 LYS 114 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1qvbB1 LYS 114 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1qvbB1 ALA 115 H -0.03 0.05 -0.22 -0.55 8.40 7.65 1qvbB1 ALA 115 HA -0.05 0.04 0.36 -0.75 4.34 3.94 1qvbB1 ALA 115 HB3 -0.03 0.06 0.08 -0.04 1.41 1.48 1qvbB1 VAL 116 H -0.14 0.49 -0.23 -0.55 8.24 7.82 1qvbB1 VAL 116 HA -0.15 0.03 0.35 -0.75 4.13 3.61 1qvbB1 VAL 116 HB -0.58 0.07 0.08 -0.04 2.12 1.65 1qvbB1 VAL 116 HG13 -1.37 0.00 -0.14 -0.04 0.97 -0.58 1qvbB1 VAL 116 HG23 -0.34 0.07 -0.14 -0.04 0.95 0.49 1qvbB1 GLU 117 H -0.24 0.54 -0.15 -0.55 8.60 8.20 1qvbB1 GLU 117 HA -0.12 0.04 0.41 -0.75 4.29 3.86 1qvbB1 GLU 117 HB2 -0.08 0.08 0.17 -0.04 2.09 2.21 1qvbB1 GLU 117 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 1qvbB1 GLU 117 HG2 -0.14 -0.02 0.04 -0.04 2.34 2.17 1qvbB1 GLU 117 HG3 -0.26 0.30 0.13 -0.04 2.34 2.47 1qvbB1 ARG 118 H -0.08 0.46 -0.31 -0.55 8.46 7.99 1qvbB1 ARG 118 HA -0.02 0.03 0.48 -0.75 4.34 4.08 1qvbB1 ARG 118 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.88 1qvbB1 ARG 118 HB3 -0.05 0.14 0.23 -0.04 1.80 2.07 1qvbB1 ARG 118 HG2 -0.04 -0.06 -0.02 -0.04 1.67 1.51 1qvbB1 ARG 118 HG3 -0.06 0.01 -0.18 -0.04 1.67 1.40 1qvbB1 ARG 118 HD2 -0.02 -0.01 0.11 -0.04 3.22 3.26 1qvbB1 ARG 118 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1qvbB1 LEU 119 H -0.07 0.82 0.10 -0.55 8.37 8.67 1qvbB1 LEU 119 HA -0.10 -0.03 0.41 -0.75 4.35 3.88 1qvbB1 LEU 119 HB2 -0.04 0.11 0.17 -0.04 1.64 1.84 1qvbB1 LEU 119 HB3 -0.15 -0.05 0.00 -0.04 1.64 1.40 1qvbB1 LEU 119 HG -0.10 0.10 0.04 -0.04 1.64 1.64 1qvbB1 LEU 119 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 1qvbB1 LEU 119 HD23 -0.34 -0.01 0.00 -0.04 0.89 0.50 1qvbB1 ASP 120 H 0.03 0.61 -0.35 -0.55 8.40 8.15 1qvbB1 ASP 120 HA 0.05 -0.03 0.39 -0.75 4.63 4.29 1qvbB1 ASP 120 HB2 0.56 0.04 0.09 -0.04 2.71 3.36 1qvbB1 ASP 120 HB3 0.20 0.15 0.10 -0.04 2.70 3.11 1qvbB1 GLU 121 H 0.03 0.46 -0.54 -0.55 8.60 8.01 1qvbB1 GLU 121 HA 0.07 0.04 0.59 -0.75 4.29 4.23 1qvbB1 GLU 121 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 1qvbB1 GLU 121 HB3 0.03 -0.11 0.10 -0.04 1.99 1.96 1qvbB1 GLU 121 HG2 0.05 -0.08 0.03 -0.04 2.34 2.30 1qvbB1 GLU 121 HG3 0.03 0.43 0.27 -0.04 2.34 3.02 1qvbB1 LEU 122 H 0.03 0.27 -0.10 -0.55 8.37 8.03 1qvbB1 LEU 122 HA 0.04 0.06 0.68 -0.75 4.35 4.38 1qvbB1 LEU 122 HB2 0.05 0.06 0.12 -0.04 1.64 1.83 1qvbB1 LEU 122 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1qvbB1 LEU 122 HG -0.04 0.08 -0.02 -0.04 1.64 1.62 1qvbB1 LEU 122 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.71 1qvbB1 LEU 122 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1qvbB1 ALA 123 H 0.09 0.39 -0.04 -0.55 8.40 8.29 1qvbB1 ALA 123 HA -0.07 0.15 0.44 -0.75 4.34 4.11 1qvbB1 ALA 123 HB3 -0.20 -0.00 0.02 -0.04 1.41 1.19 1qvbB1 ASN 124 H -0.03 0.64 0.35 -0.55 8.53 8.94 1qvbB1 ASN 124 HA 0.06 0.12 0.78 -0.75 4.76 4.96 1qvbB1 ASN 124 HB2 0.06 0.05 0.18 -0.04 2.88 3.13 1qvbB1 ASN 124 HB3 0.08 0.21 0.40 -0.04 2.79 3.44 1qvbB1 ASN 124 HD21 0.05 -0.03 0.05 -0.04 7.03 7.06 1qvbB1 ASN 124 HD22 0.05 0.12 0.12 -0.04 7.74 7.99 1qvbB1 LYS 125 H 0.08 0.39 0.13 -0.55 8.42 8.46 1qvbB1 LYS 125 HA 0.13 0.06 0.32 -0.75 4.32 4.08 1qvbB1 LYS 125 HB2 0.08 -0.03 0.12 -0.04 1.87 2.00 1qvbB1 LYS 125 HB3 0.09 -0.01 0.01 -0.04 1.79 1.83 1qvbB1 LYS 125 HG2 0.10 0.19 0.08 -0.04 1.46 1.79 1qvbB1 LYS 125 HG3 0.09 -0.00 0.05 -0.04 1.46 1.56 1qvbB1 LYS 125 HD2 0.13 -0.06 0.03 -0.04 1.69 1.75 1qvbB1 LYS 125 HD3 0.17 -0.08 -0.05 -0.04 1.68 1.69 1qvbB1 LYS 125 HE2 0.24 -0.06 0.03 -0.04 2.99 3.15 1qvbB1 LYS 125 HE3 0.16 0.43 0.10 -0.04 2.99 3.64 1qvbB1 GLU 126 H 0.09 0.13 -0.16 -0.55 8.60 8.11 1qvbB1 GLU 126 HA 0.09 0.08 0.38 -0.75 4.29 4.09 1qvbB1 GLU 126 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 1qvbB1 GLU 126 HB3 0.10 0.01 0.05 -0.04 1.99 2.10 1qvbB1 GLU 126 HG2 0.12 0.02 -0.07 -0.04 2.34 2.37 1qvbB1 GLU 126 HG3 0.08 0.01 0.05 -0.04 2.34 2.43 1qvbB1 ALA 127 H 0.16 0.21 -0.20 -0.55 8.40 8.01 1qvbB1 ALA 127 HA 0.40 0.04 0.44 -0.75 4.34 4.47 1qvbB1 ALA 127 HB3 0.28 0.03 0.04 -0.04 1.41 1.71 1qvbB1 VAL 128 H 0.21 0.54 -0.02 -0.55 8.24 8.42 1qvbB1 VAL 128 HA 0.31 -0.01 0.36 -0.75 4.13 4.03 1qvbB1 VAL 128 HB 0.17 0.05 0.11 -0.04 2.12 2.41 1qvbB1 VAL 128 HG13 0.13 0.00 -0.12 -0.04 0.97 0.94 1qvbB1 VAL 128 HG23 0.25 0.06 -0.05 -0.04 0.95 1.18 1qvbB1 ASN 129 H 0.12 0.79 -0.08 -0.55 8.53 8.81 1qvbB1 ASN 129 HA 0.03 0.03 0.42 -0.75 4.76 4.49 1qvbB1 ASN 129 HB2 0.06 0.10 0.12 -0.04 2.88 3.12 1qvbB1 ASN 129 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1qvbB1 ASN 129 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 1qvbB1 ASN 129 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.66 1qvbB1 HIS 130 H 0.11 0.44 -0.28 -0.55 8.41 8.14 1qvbB1 HIS 130 HA -0.26 0.03 0.53 -0.75 4.63 4.18 1qvbB1 HIS 130 HB2 -0.14 0.13 0.17 -0.04 3.26 3.39 1qvbB1 HIS 130 HB3 -0.41 0.03 0.16 -0.04 3.20 2.95 1qvbB1 HIS 130 HD2 -0.29 -0.02 0.04 -0.04 6.97 6.66 1qvbB1 HIS 130 HE1 -1.47 0.08 0.16 -0.04 7.75 6.49 1qvbB1 TYR 131 H 0.05 0.57 -0.14 -0.55 8.29 8.22 1qvbB1 TYR 131 HA -0.48 -0.01 0.50 -0.75 4.56 3.81 1qvbB1 TYR 131 HB2 0.02 0.19 0.20 -0.04 3.06 3.42 1qvbB1 TYR 131 HB3 -0.09 -0.00 -0.05 -0.04 2.98 2.80 1qvbB1 TYR 131 HD2 -0.10 0.06 -0.06 -0.04 7.15 7.01 1qvbB1 TYR 131 HE2 0.40 -0.02 0.01 -0.04 6.85 7.19 1qvbB1 VAL 132 H 0.03 0.54 -0.05 -0.55 8.24 8.21 1qvbB1 VAL 132 HA 0.02 0.02 0.35 -0.75 4.13 3.78 1qvbB1 VAL 132 HB -0.03 0.09 0.12 -0.04 2.12 2.26 1qvbB1 VAL 132 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1qvbB1 VAL 132 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 1qvbB1 GLU 133 H -0.18 0.40 -0.42 -0.55 8.60 7.86 1qvbB1 GLU 133 HA -0.12 0.02 0.41 -0.75 4.29 3.84 1qvbB1 GLU 133 HB2 -0.20 0.16 0.17 -0.04 2.09 2.17 1qvbB1 GLU 133 HB3 -0.49 0.11 0.20 -0.04 1.99 1.78 1qvbB1 GLU 133 HG2 -0.27 -0.03 -0.11 -0.04 2.34 1.89 1qvbB1 GLU 133 HG3 -0.15 -0.03 0.03 -0.04 2.34 2.15 1qvbB1 MET 134 H -0.46 0.61 -0.04 -0.55 8.47 8.03 1qvbB1 MET 134 HA -0.19 0.01 0.39 -0.75 4.52 3.97 1qvbB1 MET 134 HB2 -0.56 0.07 0.18 -0.04 2.15 1.80 1qvbB1 MET 134 HB3 -0.13 -0.08 -0.04 -0.04 2.03 1.74 1qvbB1 MET 134 HG2 -0.62 -0.07 0.04 -0.04 2.63 1.94 1qvbB1 MET 134 HG3 -1.06 0.25 0.13 -0.04 2.56 1.85 1qvbB1 MET 134 HE3 -0.51 -0.01 -0.06 -0.04 2.10 1.47 1qvbB1 TYR 135 H -0.14 0.70 -0.07 -0.55 8.29 8.23 1qvbB1 TYR 135 HA 0.15 0.03 0.46 -0.75 4.56 4.44 1qvbB1 TYR 135 HB2 0.05 0.11 0.02 -0.04 3.06 3.20 1qvbB1 TYR 135 HB3 0.05 -0.01 -0.03 -0.04 2.98 2.95 1qvbB1 TYR 135 HD2 0.13 0.01 -0.26 -0.04 7.15 7.00 1qvbB1 TYR 135 HE2 0.22 -0.02 -0.14 -0.04 6.85 6.86 1qvbB1 LYS 136 H 0.07 0.50 -0.30 -0.55 8.42 8.14 1qvbB1 LYS 136 HA 0.04 0.04 0.51 -0.75 4.32 4.16 1qvbB1 LYS 136 HB2 0.00 0.13 0.15 -0.04 1.87 2.11 1qvbB1 LYS 136 HB3 -0.01 0.05 0.14 -0.04 1.79 1.93 1qvbB1 LYS 136 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.27 1qvbB1 LYS 136 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.44 1qvbB1 LYS 136 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.55 1qvbB1 LYS 136 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1qvbB1 LYS 136 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 1qvbB1 LYS 136 HE3 -0.02 0.07 -0.04 -0.04 2.99 2.96 1qvbB1 ASP 137 H 0.08 0.39 -0.33 -0.55 8.40 8.00 1qvbB1 ASP 137 HA 0.04 0.01 0.32 -0.75 4.63 4.24 1qvbB1 ASP 137 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1qvbB1 ASP 137 HB3 0.20 0.23 0.11 -0.04 2.70 3.20 1qvbB1 TRP 138 H 0.27 0.18 -0.50 -0.55 7.97 7.37 1qvbB1 TRP 138 HA -0.15 0.10 0.54 -0.75 4.62 4.36 1qvbB1 TRP 138 HB2 -0.88 -0.06 -0.03 -0.04 3.23 2.22 1qvbB1 TRP 138 HB3 -0.17 0.06 0.05 -0.04 3.23 3.13 1qvbB1 TRP 138 HD1 -0.19 0.00 -0.35 -0.04 7.22 6.64 1qvbB1 TRP 138 HE1 -0.17 0.40 -0.23 -0.04 10.20 10.16 1qvbB1 TRP 138 HE3 -0.32 -0.06 -0.04 -0.04 7.59 7.13 1qvbB1 TRP 138 HZ2 -0.08 -0.05 -0.63 -0.04 7.44 6.63 1qvbB1 TRP 138 HZ3 0.04 0.11 0.01 -0.04 7.13 7.25 1qvbB1 TRP 138 HH2 0.03 0.20 -0.25 -0.04 7.19 7.13 1qvbB1 VAL 139 H 0.08 0.54 -0.01 -0.55 8.24 8.30 1qvbB1 VAL 139 HA -0.29 0.19 0.43 -0.75 4.13 3.71 1qvbB1 VAL 139 HB -0.02 -0.05 0.20 -0.04 2.12 2.21 1qvbB1 VAL 139 HG13 -0.08 0.03 0.00 -0.04 0.97 0.88 1qvbB1 VAL 139 HG23 0.05 0.05 0.04 -0.04 0.95 1.05 1qvbB1 GLU 140 H -0.07 0.76 -0.09 -0.55 8.60 8.65 1qvbB1 GLU 140 HA -0.10 0.04 0.39 -0.75 4.29 3.86 1qvbB1 GLU 140 HB2 -0.06 0.06 0.00 -0.04 2.09 2.05 1qvbB1 GLU 140 HB3 -0.06 -0.08 0.14 -0.04 1.99 1.94 1qvbB1 GLU 140 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.23 1qvbB1 GLU 140 HG3 -0.03 0.30 0.15 -0.04 2.34 2.72 1qvbB1 ARG 141 H -0.30 0.34 -1.01 -0.55 8.46 6.94 1qvbB1 ARG 141 HA -0.16 0.04 0.62 -0.75 4.34 4.08 1qvbB1 ARG 141 HB2 -0.62 0.23 0.02 -0.04 1.90 1.48 1qvbB1 ARG 141 HB3 -0.31 -0.07 0.09 -0.04 1.80 1.46 1qvbB1 ARG 141 HG2 -0.10 -0.12 -0.00 -0.04 1.67 1.40 1qvbB1 ARG 141 HG3 -0.14 0.22 -0.02 -0.04 1.67 1.69 1qvbB1 ARG 141 HD2 -0.37 0.01 0.08 -0.04 3.22 2.90 1qvbB1 ARG 141 HD3 -0.14 -0.06 -0.03 -0.04 3.22 2.95 1qvbB1 GLY 142 H -0.23 0.52 -0.08 -0.55 8.43 8.10 1qvbB1 GLY 142 HA2 -0.15 -0.01 0.32 -0.51 4.01 3.65 1qvbB1 GLY 142 HA3 -0.15 0.03 0.60 -0.51 4.01 3.98 1qvbB1 ARG 143 H -0.43 0.22 0.17 -0.55 8.46 7.87 1qvbB1 ARG 143 HA -0.24 0.22 0.93 -0.75 4.34 4.51 1qvbB1 ARG 143 HB2 -1.76 -0.01 -0.17 -0.04 1.90 -0.08 1qvbB1 ARG 143 HB3 -0.50 0.06 -0.05 -0.04 1.80 1.27 1qvbB1 ARG 143 HG2 -0.71 -0.09 -0.54 -0.04 1.67 0.29 1qvbB1 ARG 143 HG3 -1.72 -0.07 -0.12 -0.04 1.67 -0.28 1qvbB1 ARG 143 HD2 -0.23 0.07 0.07 -0.04 3.22 3.08 1qvbB1 ARG 143 HD3 -0.25 0.11 -0.02 -0.04 3.22 3.02 1qvbB1 LYS 144 H 0.03 0.60 0.35 -0.55 8.42 8.85 1qvbB1 LYS 144 HA -0.04 0.19 0.88 -0.75 4.32 4.59 1qvbB1 LYS 144 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 1qvbB1 LYS 144 HB3 -0.07 -0.06 -0.01 -0.04 1.79 1.61 1qvbB1 LYS 144 HG2 -0.07 0.02 -0.03 -0.04 1.46 1.33 1qvbB1 LYS 144 HG3 -0.06 0.04 -0.06 -0.04 1.46 1.35 1qvbB1 LYS 144 HD2 -0.06 0.00 -0.04 -0.04 1.69 1.55 1qvbB1 LYS 144 HD3 -0.09 -0.05 -0.04 -0.04 1.68 1.46 1qvbB1 LYS 144 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 1qvbB1 LYS 144 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.91 1qvbB1 LEU 145 H -0.06 0.27 0.25 -0.55 8.37 8.28 1qvbB1 LEU 145 HA -0.06 0.29 1.01 -0.75 4.35 4.84 1qvbB1 LEU 145 HB2 0.13 0.05 -0.14 -0.04 1.64 1.64 1qvbB1 LEU 145 HB3 -0.10 0.06 -0.04 -0.04 1.64 1.52 1qvbB1 LEU 145 HG -0.29 0.00 -0.25 -0.04 1.64 1.06 1qvbB1 LEU 145 HD13 -0.32 -0.00 -0.09 -0.04 0.93 0.48 1qvbB1 LEU 145 HD23 -0.22 -0.01 -0.21 -0.04 0.89 0.41 1qvbB1 ILE 146 H -0.20 0.69 0.39 -0.55 8.25 8.58 1qvbB1 ILE 146 HA -0.21 0.15 0.91 -0.75 4.18 4.28 1qvbB1 ILE 146 HB -0.11 -0.10 0.05 -0.04 1.89 1.70 1qvbB1 ILE 146 HG12 -0.29 0.05 -0.19 -0.04 1.49 1.02 1qvbB1 ILE 146 HG13 -0.19 -0.00 -0.37 -0.04 1.21 0.61 1qvbB1 ILE 146 HG23 0.04 -0.00 -0.35 -0.04 0.93 0.58 1qvbB1 ILE 146 HD13 -0.30 -0.00 -0.28 -0.04 0.88 0.26 1qvbB1 LEU 147 H -0.25 0.53 0.21 -0.55 8.37 8.31 1qvbB1 LEU 147 HA -0.11 0.18 0.97 -0.75 4.35 4.65 1qvbB1 LEU 147 HB2 -0.29 -0.00 -0.11 -0.04 1.64 1.20 1qvbB1 LEU 147 HB3 -0.50 0.07 0.08 -0.04 1.64 1.25 1qvbB1 LEU 147 HG 0.19 -0.05 -0.39 -0.04 1.64 1.36 1qvbB1 LEU 147 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 1qvbB1 LEU 147 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.64 1qvbB1 ASN 148 H 0.09 0.87 0.40 -0.55 8.53 9.35 1qvbB1 ASN 148 HA 0.27 0.22 0.83 -0.75 4.76 5.32 1qvbB1 ASN 148 HB2 0.19 0.01 -0.16 -0.04 2.88 2.87 1qvbB1 ASN 148 HB3 0.19 0.02 -0.06 -0.04 2.79 2.89 1qvbB1 ASN 148 HD21 0.10 0.22 -0.29 -0.04 7.03 7.03 1qvbB1 ASN 148 HD22 0.24 -0.06 -0.34 -0.04 7.74 7.54 1qvbB1 LEU 149 H 0.33 0.61 0.21 -0.55 8.37 8.98 1qvbB1 LEU 149 HA 0.30 0.06 0.60 -0.75 4.35 4.56 1qvbB1 LEU 149 HB2 0.37 0.26 0.27 -0.04 1.64 2.51 1qvbB1 LEU 149 HB3 0.18 -0.08 0.10 -0.04 1.64 1.80 1qvbB1 LEU 149 HG 0.26 0.12 0.07 -0.04 1.64 2.04 1qvbB1 LEU 149 HD13 -0.26 -0.01 0.05 -0.04 0.93 0.67 1qvbB1 LEU 149 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.77 1qvbB1 TYR 150 H 0.46 0.15 -0.09 -0.55 8.29 8.26 1qvbB1 TYR 150 HA 0.48 0.14 1.05 -0.75 4.56 5.48 1qvbB1 TYR 150 HB2 0.66 0.12 -0.06 -0.04 3.06 3.73 1qvbB1 TYR 150 HB3 0.38 0.08 0.28 -0.04 2.98 3.68 1qvbB1 TYR 150 HD2 0.40 0.01 0.04 -0.04 7.15 7.55 1qvbB1 TYR 150 HE2 0.36 0.12 -0.14 -0.04 6.85 7.15 1qvbB1 HIS 151 H 0.12 0.19 0.02 -0.55 8.41 8.20 1qvbB1 HIS 151 HA -0.30 0.23 0.91 -0.75 4.63 4.71 1qvbB1 HIS 151 HB2 0.03 0.06 -0.18 -0.04 3.26 3.13 1qvbB1 HIS 151 HB3 0.05 -0.12 0.16 -0.04 3.20 3.25 1qvbB1 HIS 151 HD2 -1.26 0.01 -0.07 -0.04 6.97 5.60 1qvbB1 HIS 151 HE1 -0.05 0.06 -0.21 -0.04 7.75 7.51 1qvbB1 TRP 152 H -1.34 0.15 -0.14 -0.55 7.97 6.10 1qvbB1 TRP 152 HA -0.24 0.04 0.37 -0.75 4.62 4.04 1qvbB1 TRP 152 HB2 -0.33 0.25 0.42 -0.04 3.23 3.53 1qvbB1 TRP 152 HB3 -0.25 -0.04 -0.00 -0.04 3.23 2.89 1qvbB1 TRP 152 HD1 -0.37 -0.06 -0.10 -0.04 7.22 6.65 1qvbB1 TRP 152 HE1 -0.31 0.38 -0.07 -0.04 10.20 10.16 1qvbB1 TRP 152 HE3 -3.40 -0.03 -0.05 -0.04 7.59 4.07 1qvbB1 TRP 152 HZ2 -0.31 -0.03 -0.10 -0.04 7.44 6.97 1qvbB1 TRP 152 HZ3 -1.92 -0.01 -0.08 -0.04 7.13 5.08 1qvbB1 TRP 152 HH2 -0.26 0.01 -0.10 -0.04 7.19 6.79 1qvbB1 PRO 153 HA 0.50 -0.03 0.54 -0.51 4.44 4.93 1qvbB1 PRO 153 HB2 0.27 -0.04 0.06 -0.04 2.28 2.53 1qvbB1 PRO 153 HB3 0.22 -0.09 0.12 -0.04 2.02 2.22 1qvbB1 PRO 153 HG2 0.12 -0.03 0.10 -0.04 2.03 2.18 1qvbB1 PRO 153 HG3 -0.17 0.06 0.11 -0.04 2.03 1.99 1qvbB1 PRO 153 HD2 0.29 -0.04 -0.05 -0.04 3.68 3.84 1qvbB1 PRO 153 HD3 0.38 0.50 0.36 -0.04 3.65 4.85 1qvbB1 LEU 154 H 0.16 0.01 0.32 -0.55 8.37 8.31 1qvbB1 LEU 154 HA -0.08 0.24 0.92 -0.75 4.35 4.68 1qvbB1 LEU 154 HB2 -0.09 -0.08 0.12 -0.04 1.64 1.55 1qvbB1 LEU 154 HB3 -0.53 0.10 0.07 -0.04 1.64 1.23 1qvbB1 LEU 154 HG 0.20 0.15 -0.08 -0.04 1.64 1.86 1qvbB1 LEU 154 HD13 -0.62 -0.01 -0.02 -0.04 0.93 0.23 1qvbB1 LEU 154 HD23 -0.47 0.03 -0.00 -0.04 0.89 0.41 1qvbB1 PRO 155 HA -0.37 0.26 0.65 -0.51 4.44 4.47 1qvbB1 PRO 155 HB2 -2.42 -0.11 0.03 -0.04 2.28 -0.27 1qvbB1 PRO 155 HB3 -0.85 0.29 0.11 -0.04 2.02 1.53 1qvbB1 PRO 155 HG2 -1.87 0.16 -0.05 -0.04 2.03 0.23 1qvbB1 PRO 155 HG3 -0.64 -0.08 -0.16 -0.04 2.03 1.11 1qvbB1 PRO 155 HD2 -1.71 0.10 0.17 -0.04 3.68 2.20 1qvbB1 PRO 155 HD3 -1.04 0.14 0.23 -0.04 3.65 2.94 1qvbB1 LEU 156 H -0.21 0.68 0.33 -0.55 8.37 8.62 1qvbB1 LEU 156 HA -0.16 0.27 0.43 -0.75 4.35 4.13 1qvbB1 LEU 156 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 1qvbB1 LEU 156 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 1qvbB1 LEU 156 HG -0.01 -0.11 -0.55 -0.04 1.64 0.92 1qvbB1 LEU 156 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1qvbB1 LEU 156 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 1qvbB1 TRP 157 H -0.26 0.18 -0.18 -0.55 7.97 7.16 1qvbB1 TRP 157 HA -0.05 0.11 0.36 -0.75 4.62 4.29 1qvbB1 TRP 157 HB2 -0.11 -0.02 0.08 -0.04 3.23 3.14 1qvbB1 TRP 157 HB3 -0.09 0.07 0.08 -0.04 3.23 3.25 1qvbB1 TRP 157 HD1 -0.12 0.36 -0.08 -0.04 7.22 7.34 1qvbB1 TRP 157 HE1 -0.13 0.73 -0.21 -0.04 10.20 10.55 1qvbB1 TRP 157 HE3 -0.62 0.05 -0.44 -0.04 7.59 6.54 1qvbB1 TRP 157 HZ2 -0.20 0.12 -0.03 -0.04 7.44 7.28 1qvbB1 TRP 157 HZ3 -1.20 0.02 -0.08 -0.04 7.13 5.83 1qvbB1 TRP 157 HH2 -0.25 0.04 -0.04 -0.04 7.19 6.91 1qvbB1 LEU 158 H -0.78 0.25 -0.70 -0.55 8.37 6.59 1qvbB1 LEU 158 HA -0.05 0.16 0.78 -0.75 4.35 4.48 1qvbB1 LEU 158 HB2 -1.94 -0.04 -0.05 -0.04 1.64 -0.43 1qvbB1 LEU 158 HB3 -0.99 0.07 0.02 -0.04 1.64 0.70 1qvbB1 LEU 158 HG -0.31 0.01 -0.02 -0.04 1.64 1.27 1qvbB1 LEU 158 HD13 -1.13 -0.01 -0.03 -0.04 0.93 -0.28 1qvbB1 LEU 158 HD23 -0.36 -0.01 -0.06 -0.04 0.89 0.42 1qvbB1 HIS 159 H -0.29 0.46 0.05 -0.55 8.41 8.08 1qvbB1 HIS 159 HA -0.15 0.27 0.86 -0.75 4.63 4.86 1qvbB1 HIS 159 HB2 -0.32 -0.09 -0.19 -0.04 3.26 2.62 1qvbB1 HIS 159 HB3 -0.25 -0.07 0.06 -0.04 3.20 2.89 1qvbB1 HIS 159 HD2 -0.09 0.32 -0.06 -0.04 6.97 7.09 1qvbB1 HIS 159 HE1 -0.26 0.06 -0.31 -0.04 7.75 7.20 1qvbB1 ASN 160 H 0.03 0.68 0.13 -0.55 8.53 8.82 1qvbB1 ASN 160 HA -0.11 0.13 0.84 -0.75 4.76 4.86 1qvbB1 ASN 160 HB2 -0.01 0.14 0.08 -0.04 2.88 3.05 1qvbB1 ASN 160 HB3 -0.01 0.02 0.24 -0.04 2.79 3.00 1qvbB1 ASN 160 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1qvbB1 ASN 160 HD22 0.01 0.09 0.02 -0.04 7.74 7.82 1qvbB1 PRO 161 HA -0.32 0.10 0.39 -0.51 4.44 4.10 1qvbB1 PRO 161 HB2 -0.08 0.09 0.00 -0.04 2.28 2.26 1qvbB1 PRO 161 HB3 -0.69 -0.00 0.04 -0.04 2.02 1.33 1qvbB1 PRO 161 HG2 0.07 -0.13 0.15 -0.04 2.03 2.07 1qvbB1 PRO 161 HG3 -0.08 0.15 0.14 -0.04 2.03 2.20 1qvbB1 PRO 161 HD2 -0.17 0.16 0.32 -0.04 3.68 3.94 1qvbB1 PRO 161 HD3 -0.59 0.14 -0.03 -0.04 3.65 3.13 1qvbB1 ILE 162 H 0.06 0.14 -0.07 -0.55 8.25 7.83 1qvbB1 ILE 162 HA 0.15 0.14 0.36 -0.75 4.18 4.08 1qvbB1 ILE 162 HB 0.03 -0.01 0.04 -0.04 1.89 1.90 1qvbB1 ILE 162 HG12 0.09 -0.07 0.04 -0.04 1.49 1.51 1qvbB1 ILE 162 HG13 0.01 0.05 -0.01 -0.04 1.21 1.22 1qvbB1 ILE 162 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 1qvbB1 ILE 162 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.80 1qvbB1 MET 163 H 0.01 0.07 -0.31 -0.55 8.47 7.70 1qvbB1 MET 163 HA 0.02 0.06 0.42 -0.75 4.52 4.26 1qvbB1 MET 163 HB2 0.01 -0.06 0.07 -0.04 2.15 2.14 1qvbB1 MET 163 HB3 0.01 0.09 0.07 -0.04 2.03 2.16 1qvbB1 MET 163 HG2 0.01 0.10 -0.11 -0.04 2.63 2.59 1qvbB1 MET 163 HG3 0.01 -0.03 0.07 -0.04 2.56 2.57 1qvbB1 MET 163 HE3 0.01 0.00 0.07 -0.04 2.10 2.15 1qvbB1 VAL 164 H 0.01 0.34 -0.28 -0.55 8.24 7.77 1qvbB1 VAL 164 HA -0.03 0.11 0.13 -0.75 4.13 3.59 1qvbB1 VAL 164 HB 0.05 0.09 0.09 -0.04 2.12 2.31 1qvbB1 VAL 164 HG13 -0.08 -0.02 -0.23 -0.04 0.97 0.59 1qvbB1 VAL 164 HG23 0.10 0.05 -0.16 -0.04 0.95 0.90 1qvbB1 ARG 165 H 0.10 0.42 -0.21 -0.55 8.46 8.22 1qvbB1 ARG 165 HA 0.28 0.04 0.33 -0.75 4.34 4.23 1qvbB1 ARG 165 HB2 0.23 0.08 0.13 -0.04 1.90 2.30 1qvbB1 ARG 165 HB3 0.14 -0.04 0.02 -0.04 1.80 1.87 1qvbB1 ARG 165 HG2 0.19 -0.07 0.05 -0.04 1.67 1.81 1qvbB1 ARG 165 HG3 0.25 0.27 -0.03 -0.04 1.67 2.12 1qvbB1 ARG 165 HD2 0.09 -0.07 -0.05 -0.04 3.22 3.15 1qvbB1 ARG 165 HD3 0.13 0.03 0.03 -0.04 3.22 3.38 1qvbB1 ARG 166 H 0.07 0.35 -0.12 -0.55 8.46 8.21 1qvbB1 ARG 166 HA 0.06 0.08 0.51 -0.75 4.34 4.24 1qvbB1 ARG 166 HB2 0.03 0.00 0.12 -0.04 1.90 2.01 1qvbB1 ARG 166 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.74 1qvbB1 ARG 166 HG2 0.03 -0.02 0.01 -0.04 1.67 1.64 1qvbB1 ARG 166 HG3 0.04 0.11 0.06 -0.04 1.67 1.84 1qvbB1 ARG 166 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1qvbB1 ARG 166 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1qvbB1 MET 167 H 0.04 0.53 -0.05 -0.55 8.47 8.45 1qvbB1 MET 167 HA 0.03 0.14 0.85 -0.75 4.52 4.79 1qvbB1 MET 167 HB2 0.01 0.16 -0.02 -0.04 2.15 2.26 1qvbB1 MET 167 HB3 0.01 -0.08 0.07 -0.04 2.03 1.99 1qvbB1 MET 167 HG2 0.02 -0.05 0.03 -0.04 2.63 2.59 1qvbB1 MET 167 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 1qvbB1 MET 167 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1qvbB1 GLY 168 H 0.01 0.33 -0.15 -0.55 8.43 8.08 1qvbB1 GLY 168 HA2 -0.09 0.12 0.34 -0.51 4.01 3.87 1qvbB1 GLY 168 HA3 0.00 0.11 0.83 -0.51 4.01 4.44 1qvbB1 PRO 169 HA -0.15 0.06 0.37 -0.51 4.44 4.21 1qvbB1 PRO 169 HB2 -0.16 0.01 0.04 -0.04 2.28 2.13 1qvbB1 PRO 169 HB3 -0.18 0.01 0.08 -0.04 2.02 1.90 1qvbB1 PRO 169 HG2 -0.52 0.02 0.06 -0.04 2.03 1.54 1qvbB1 PRO 169 HG3 -0.81 0.06 0.04 -0.04 2.03 1.28 1qvbB1 PRO 169 HD2 -0.21 0.06 0.18 -0.04 3.68 3.67 1qvbB1 PRO 169 HD3 -0.98 0.21 0.21 -0.04 3.65 3.04 1qvbB1 ASP 170 H -0.07 0.12 -0.26 -0.55 8.40 7.65 1qvbB1 ASP 170 HA -0.04 0.10 0.48 -0.75 4.63 4.43 1qvbB1 ASP 170 HB2 -0.02 0.00 0.11 -0.04 2.71 2.76 1qvbB1 ASP 170 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.65 1qvbB1 ARG 171 H -0.04 0.45 -0.60 -0.55 8.46 7.72 1qvbB1 ARG 171 HA -0.01 0.16 0.83 -0.75 4.34 4.57 1qvbB1 ARG 171 HB2 -0.00 0.09 -0.09 -0.04 1.90 1.85 1qvbB1 ARG 171 HB3 0.00 -0.06 0.13 -0.04 1.80 1.83 1qvbB1 ARG 171 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 1qvbB1 ARG 171 HG3 -0.01 -0.13 -0.57 -0.04 1.67 0.92 1qvbB1 ARG 171 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.06 1qvbB1 ARG 171 HD3 0.01 0.42 -0.02 -0.04 3.22 3.59 1qvbB1 ALA 172 H -0.02 0.40 -0.20 -0.55 8.40 8.03 1qvbB1 ALA 172 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1qvbB1 ALA 172 HB3 0.00 0.04 -0.30 -0.04 1.41 1.11 1qvbB1 PRO 173 HA 0.04 0.05 0.50 -0.51 4.44 4.53 1qvbB1 PRO 173 HB2 0.04 -0.22 -0.09 -0.04 2.28 1.97 1qvbB1 PRO 173 HB3 0.09 0.18 -0.13 -0.04 2.02 2.12 1qvbB1 PRO 173 HG2 0.06 0.06 0.01 -0.04 2.03 2.11 1qvbB1 PRO 173 HG3 0.07 0.06 0.01 -0.04 2.03 2.13 1qvbB1 PRO 173 HD2 0.02 -0.01 0.18 -0.04 3.68 3.83 1qvbB1 PRO 173 HD3 0.03 0.16 0.16 -0.04 3.65 3.95 1qvbB1 SER 174 H -0.00 0.17 0.24 -0.55 8.46 8.32 1qvbB1 SER 174 HA 0.08 0.15 0.73 -0.75 4.49 4.70 1qvbB1 SER 174 HB2 -0.07 -0.13 0.17 -0.04 3.95 3.88 1qvbB1 SER 174 HB3 -0.04 0.24 0.11 -0.04 3.93 4.20 1qvbB1 GLY 175 H -0.12 0.59 -0.13 -0.55 8.43 8.23 1qvbB1 GLY 175 HA2 -0.46 0.07 0.13 -0.51 4.01 3.23 1qvbB1 GLY 175 HA3 -0.76 -0.03 0.32 -0.51 4.01 3.03 1qvbB1 TRP 176 H -0.24 0.15 0.15 -0.55 7.97 7.48 1qvbB1 TRP 176 HA -0.05 0.09 0.34 -0.75 4.62 4.25 1qvbB1 TRP 176 HB2 -0.01 0.01 0.05 -0.04 3.23 3.25 1qvbB1 TRP 176 HB3 -0.02 0.07 0.12 -0.04 3.23 3.36 1qvbB1 TRP 176 HD1 0.03 0.02 -0.01 -0.04 7.22 7.22 1qvbB1 TRP 176 HE1 0.12 0.02 -0.02 -0.04 10.20 10.28 1qvbB1 TRP 176 HE3 -0.03 0.00 -0.14 -0.04 7.59 7.38 1qvbB1 TRP 176 HZ2 -1.43 -0.02 -0.03 -0.04 7.44 5.92 1qvbB1 TRP 176 HZ3 -0.08 0.05 -0.18 -0.04 7.13 6.87 1qvbB1 TRP 176 HH2 -1.17 0.04 -0.03 -0.04 7.19 5.99 1qvbB1 LEU 177 H -0.04 0.48 -0.52 -0.55 8.37 7.74 1qvbB1 LEU 177 HA -0.05 0.06 0.45 -0.75 4.35 4.07 1qvbB1 LEU 177 HB2 -0.08 0.15 0.05 -0.04 1.64 1.71 1qvbB1 LEU 177 HB3 -0.10 -0.06 0.08 -0.04 1.64 1.52 1qvbB1 LEU 177 HG -0.10 0.01 0.02 -0.04 1.64 1.52 1qvbB1 LEU 177 HD13 -0.19 -0.01 0.03 -0.04 0.93 0.72 1qvbB1 LEU 177 HD23 -0.42 -0.02 -0.02 -0.04 0.89 0.39 1qvbB1 ASN 178 H -0.02 0.61 -0.42 -0.55 8.53 8.15 1qvbB1 ASN 178 HA -0.00 0.13 0.73 -0.75 4.76 4.86 1qvbB1 ASN 178 HB2 -0.01 -0.03 0.03 -0.04 2.88 2.83 1qvbB1 ASN 178 HB3 -0.00 0.18 0.16 -0.04 2.79 3.08 1qvbB1 ASN 178 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1qvbB1 ASN 178 HD22 0.08 0.05 0.04 -0.04 7.74 7.87 1qvbB1 GLU 179 H 0.02 0.27 0.09 -0.55 8.60 8.44 1qvbB1 GLU 179 HA 0.10 0.11 0.32 -0.75 4.29 4.06 1qvbB1 GLU 179 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 1qvbB1 GLU 179 HB3 0.03 0.08 0.11 -0.04 1.99 2.16 1qvbB1 GLU 179 HG2 0.01 0.00 0.11 -0.04 2.34 2.42 1qvbB1 GLU 179 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.23 1qvbB1 GLU 180 H 0.06 0.11 -0.41 -0.55 8.60 7.81 1qvbB1 GLU 180 HA 0.13 0.08 0.41 -0.75 4.29 4.16 1qvbB1 GLU 180 HB2 0.08 0.02 -0.01 -0.04 2.09 2.14 1qvbB1 GLU 180 HB3 0.21 0.02 0.05 -0.04 1.99 2.22 1qvbB1 GLU 180 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.26 1qvbB1 GLU 180 HG3 -0.12 0.05 0.01 -0.04 2.34 2.24 1qvbB1 SER 181 H 0.14 0.77 -0.40 -0.55 8.46 8.42 1qvbB1 SER 181 HA 0.20 -0.02 0.37 -0.75 4.49 4.29 1qvbB1 SER 181 HB2 -0.38 -0.11 -0.06 -0.04 3.95 3.36 1qvbB1 SER 181 HB3 -0.12 0.13 -0.00 -0.04 3.93 3.90 1qvbB1 VAL 182 H 0.24 0.54 -0.23 -0.55 8.24 8.24 1qvbB1 VAL 182 HA 0.38 0.04 0.43 -0.75 4.13 4.22 1qvbB1 VAL 182 HB 0.15 0.07 0.15 -0.04 2.12 2.46 1qvbB1 VAL 182 HG13 0.13 -0.01 -0.22 -0.04 0.97 0.83 1qvbB1 VAL 182 HG23 0.17 0.02 0.15 -0.04 0.95 1.25 1qvbB1 VAL 183 H 0.20 0.18 -0.15 -0.55 8.24 7.91 1qvbB1 VAL 183 HA 0.13 0.07 0.38 -0.75 4.13 3.95 1qvbB1 VAL 183 HB 0.18 0.07 0.13 -0.04 2.12 2.46 1qvbB1 VAL 183 HG13 0.10 0.02 -0.09 -0.04 0.97 0.96 1qvbB1 VAL 183 HG23 0.10 -0.00 0.02 -0.04 0.95 1.02 1qvbB1 GLU 184 H 0.33 0.56 -0.10 -0.55 8.60 8.84 1qvbB1 GLU 184 HA 0.26 0.09 0.39 -0.75 4.29 4.28 1qvbB1 GLU 184 HB2 0.60 0.03 0.08 -0.04 2.09 2.77 1qvbB1 GLU 184 HB3 0.74 -0.07 -0.00 -0.04 1.99 2.62 1qvbB1 GLU 184 HG2 0.50 0.30 0.02 -0.04 2.34 3.12 1qvbB1 GLU 184 HG3 0.34 -0.11 -0.06 -0.04 2.34 2.47 1qvbB1 PHE 185 H 0.48 0.61 -0.24 -0.55 8.34 8.63 1qvbB1 PHE 185 HA -0.70 -0.03 0.44 -0.75 4.62 3.58 1qvbB1 PHE 185 HB2 0.22 0.05 0.14 -0.04 3.15 3.53 1qvbB1 PHE 185 HB3 0.18 0.12 0.17 -0.04 3.06 3.48 1qvbB1 PHE 185 HD2 -0.56 0.04 -0.01 -0.04 7.28 6.71 1qvbB1 PHE 185 HE2 0.18 0.00 -0.10 -0.04 7.38 7.42 1qvbB1 PHE 185 HZ 0.24 0.27 0.02 -0.04 7.32 7.82 1qvbB1 ALA 186 H 0.17 0.52 -0.21 -0.55 8.40 8.33 1qvbB1 ALA 186 HA -0.14 0.02 0.32 -0.75 4.34 3.79 1qvbB1 ALA 186 HB3 0.02 0.05 0.04 -0.04 1.41 1.49 1qvbB1 LYS 187 H 0.05 0.46 -0.26 -0.55 8.42 8.12 1qvbB1 LYS 187 HA -0.02 0.01 0.44 -0.75 4.32 3.99 1qvbB1 LYS 187 HB2 0.04 0.09 0.15 -0.04 1.87 2.10 1qvbB1 LYS 187 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.62 1qvbB1 LYS 187 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.30 1qvbB1 LYS 187 HG3 0.03 0.03 -0.01 -0.04 1.46 1.47 1qvbB1 LYS 187 HD2 0.05 0.08 -0.11 -0.04 1.69 1.68 1qvbB1 LYS 187 HD3 0.10 -0.09 -0.22 -0.04 1.68 1.43 1qvbB1 LYS 187 HE2 -0.06 -0.14 -0.01 -0.04 2.99 2.74 1qvbB1 LYS 187 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1qvbB1 TYR 188 H 0.04 0.56 -0.13 -0.55 8.29 8.21 1qvbB1 TYR 188 HA 0.26 -0.02 0.39 -0.75 4.56 4.43 1qvbB1 TYR 188 HB2 -0.16 -0.04 0.13 -0.04 3.06 2.94 1qvbB1 TYR 188 HB3 -0.68 0.15 0.25 -0.04 2.98 2.66 1qvbB1 TYR 188 HD2 -0.23 0.02 0.03 -0.04 7.15 6.93 1qvbB1 TYR 188 HE2 0.17 0.05 -0.02 -0.04 6.85 7.01 1qvbB1 ALA 189 H -0.38 0.63 -0.17 -0.55 8.40 7.93 1qvbB1 ALA 189 HA -0.60 -0.02 0.44 -0.75 4.34 3.41 1qvbB1 ALA 189 HB3 -0.49 0.04 0.13 -0.04 1.41 1.05 1qvbB1 ALA 190 H -0.17 0.54 -0.12 -0.55 8.40 8.10 1qvbB1 ALA 190 HA -0.21 0.17 0.34 -0.75 4.34 3.88 1qvbB1 ALA 190 HB3 -0.12 0.01 0.12 -0.04 1.41 1.39 1qvbB1 TYR 191 H 0.03 0.53 -0.19 -0.55 8.29 8.11 1qvbB1 TYR 191 HA -0.03 -0.00 0.36 -0.75 4.56 4.14 1qvbB1 TYR 191 HB2 0.14 0.01 0.07 -0.04 3.06 3.24 1qvbB1 TYR 191 HB3 0.22 0.11 0.11 -0.04 2.98 3.39 1qvbB1 TYR 191 HD2 0.12 0.01 -0.07 -0.04 7.15 7.17 1qvbB1 TYR 191 HE2 0.20 -0.02 -0.05 -0.04 6.85 6.93 1qvbB1 ILE 192 H -0.12 0.55 -0.14 -0.55 8.25 7.99 1qvbB1 ILE 192 HA -0.14 -0.02 0.42 -0.75 4.18 3.68 1qvbB1 ILE 192 HB -0.29 0.13 0.11 -0.04 1.89 1.79 1qvbB1 ILE 192 HG12 -0.34 0.24 0.09 -0.04 1.49 1.44 1qvbB1 ILE 192 HG13 -0.53 -0.05 -0.02 -0.04 1.21 0.57 1qvbB1 ILE 192 HG23 0.17 -0.01 -0.18 -0.04 0.93 0.87 1qvbB1 ILE 192 HD13 0.11 -0.03 -0.06 -0.04 0.88 0.86 1qvbB1 ALA 193 H -0.30 0.64 -0.14 -0.55 8.40 8.05 1qvbB1 ALA 193 HA -0.40 -0.00 0.34 -0.75 4.34 3.52 1qvbB1 ALA 193 HB3 -0.43 0.04 0.14 -0.04 1.41 1.12 1qvbB1 TRP 194 H -0.15 0.60 -0.16 -0.55 7.97 7.71 1qvbB1 TRP 194 HA -0.04 0.10 0.47 -0.75 4.62 4.39 1qvbB1 TRP 194 HB2 -0.40 -0.07 0.08 -0.04 3.23 2.80 1qvbB1 TRP 194 HB3 -0.81 0.21 0.15 -0.04 3.23 2.73 1qvbB1 TRP 194 HD1 -0.58 0.33 0.16 -0.04 7.22 7.09 1qvbB1 TRP 194 HE1 -0.07 -0.04 -0.06 -0.04 10.20 9.99 1qvbB1 TRP 194 HE3 0.13 0.03 0.01 -0.04 7.59 7.72 1qvbB1 TRP 194 HZ2 0.06 -0.01 -0.05 -0.04 7.44 7.39 1qvbB1 TRP 194 HZ3 0.08 -0.03 -0.00 -0.04 7.13 7.13 1qvbB1 TRP 194 HH2 0.05 -0.04 -0.02 -0.04 7.19 7.14 1qvbB1 LYS 195 H -0.24 0.57 -0.09 -0.55 8.42 8.11 1qvbB1 LYS 195 HA -0.92 0.07 0.60 -0.75 4.32 3.32 1qvbB1 LYS 195 HB2 -0.58 0.28 0.18 -0.04 1.87 1.71 1qvbB1 LYS 195 HB3 -0.28 -0.07 -0.06 -0.04 1.79 1.34 1qvbB1 LYS 195 HG2 -0.25 -0.01 -0.00 -0.04 1.46 1.15 1qvbB1 LYS 195 HG3 -0.41 -0.07 -0.02 -0.04 1.46 0.92 1qvbB1 LYS 195 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 1qvbB1 LYS 195 HD3 -0.35 0.05 0.09 -0.04 1.68 1.43 1qvbB1 LYS 195 HE2 0.15 0.01 -0.00 -0.04 2.99 3.10 1qvbB1 LYS 195 HE3 0.19 -0.03 -0.02 -0.04 2.99 3.09 1qvbB1 MET 196 H -0.03 0.83 0.02 -0.55 8.47 8.75 1qvbB1 MET 196 HA -0.04 0.15 0.93 -0.75 4.52 4.81 1qvbB1 MET 196 HB2 0.16 0.09 -0.01 -0.04 2.15 2.35 1qvbB1 MET 196 HB3 0.06 -0.08 0.11 -0.04 2.03 2.08 1qvbB1 MET 196 HG2 0.02 0.02 -0.15 -0.04 2.63 2.48 1qvbB1 MET 196 HG3 -0.02 -0.03 -0.15 -0.04 2.56 2.31 1qvbB1 MET 196 HE3 0.10 0.01 -0.01 -0.04 2.10 2.15 1qvbB1 GLY 197 H 0.08 0.33 -0.24 -0.55 8.43 8.05 1qvbB1 GLY 197 HA2 0.74 -0.04 0.31 -0.51 4.01 4.51 1qvbB1 GLY 197 HA3 0.28 0.22 0.34 -0.51 4.01 4.34 1qvbB1 GLU 198 H -0.00 0.04 -0.41 -0.55 8.60 7.68 1qvbB1 GLU 198 HA 0.00 0.13 0.53 -0.75 4.29 4.20 1qvbB1 GLU 198 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.97 1qvbB1 GLU 198 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.94 1qvbB1 GLU 198 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1qvbB1 GLU 198 HG3 -0.03 0.00 -0.03 -0.04 2.34 2.24 1qvbB1 LEU 199 H -0.05 0.29 -0.16 -0.55 8.37 7.90 1qvbB1 LEU 199 HA -0.06 0.03 0.41 -0.75 4.35 3.97 1qvbB1 LEU 199 HB2 -0.08 0.14 0.11 -0.04 1.64 1.77 1qvbB1 LEU 199 HB3 -0.02 -0.09 -0.09 -0.04 1.64 1.39 1qvbB1 LEU 199 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 1qvbB1 LEU 199 HD13 0.12 -0.04 -0.03 -0.04 0.93 0.94 1qvbB1 LEU 199 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1qvbB1 PRO 200 HA -0.25 0.14 0.62 -0.51 4.44 4.44 1qvbB1 PRO 200 HB2 -0.66 0.07 0.07 -0.04 2.28 1.71 1qvbB1 PRO 200 HB3 -0.53 -0.14 -0.02 -0.04 2.02 1.29 1qvbB1 PRO 200 HG2 -0.94 0.12 -0.15 -0.04 2.03 1.03 1qvbB1 PRO 200 HG3 -2.08 -0.04 -0.11 -0.04 2.03 -0.24 1qvbB1 PRO 200 HD2 -0.30 0.19 -0.11 -0.04 3.68 3.41 1qvbB1 PRO 200 HD3 -0.39 -0.00 0.04 -0.04 3.65 3.26 1qvbB1 VAL 201 H -0.24 0.47 0.41 -0.55 8.24 8.33 1qvbB1 VAL 201 HA -0.14 0.20 0.78 -0.75 4.13 4.22 1qvbB1 VAL 201 HB -0.14 -0.02 0.09 -0.04 2.12 2.01 1qvbB1 VAL 201 HG13 -0.11 -0.00 0.05 -0.04 0.97 0.87 1qvbB1 VAL 201 HG23 -0.20 0.04 -0.06 -0.04 0.95 0.68 1qvbB1 MET 202 H -0.32 0.12 0.21 -0.55 8.47 7.94 1qvbB1 MET 202 HA -0.06 0.25 0.66 -0.75 4.52 4.62 1qvbB1 MET 202 HB2 -0.40 -0.14 -0.16 -0.04 2.15 1.41 1qvbB1 MET 202 HB3 -0.36 0.05 -0.02 -0.04 2.03 1.66 1qvbB1 MET 202 HG2 -0.32 0.17 -0.16 -0.04 2.63 2.28 1qvbB1 MET 202 HG3 -0.34 -0.12 -0.51 -0.04 2.56 1.55 1qvbB1 MET 202 HE3 -0.34 0.01 -0.14 -0.04 2.10 1.59 1qvbB1 TRP 203 H 0.51 0.88 0.31 -0.55 7.97 9.12 1qvbB1 TRP 203 HA 0.16 0.28 1.05 -0.75 4.62 5.36 1qvbB1 TRP 203 HB2 0.14 -0.03 0.03 -0.04 3.23 3.33 1qvbB1 TRP 203 HB3 0.11 -0.04 0.01 -0.04 3.23 3.26 1qvbB1 TRP 203 HD1 0.04 0.13 -0.38 -0.04 7.22 6.97 1qvbB1 TRP 203 HE1 0.01 -0.01 -0.16 -0.04 10.20 10.00 1qvbB1 TRP 203 HE3 0.03 -0.00 -0.08 -0.04 7.59 7.49 1qvbB1 TRP 203 HZ2 -0.01 0.08 0.01 -0.04 7.44 7.48 1qvbB1 TRP 203 HZ3 -0.04 -0.09 -0.25 -0.04 7.13 6.71 1qvbB1 TRP 203 HH2 -0.05 0.03 -0.36 -0.04 7.19 6.78 1qvbB1 SER 204 H 0.47 0.62 0.31 -0.55 8.46 9.32 1qvbB1 SER 204 HA 0.21 0.15 0.53 -0.75 4.49 4.63 1qvbB1 SER 204 HB2 0.43 0.07 -0.29 -0.04 3.95 4.11 1qvbB1 SER 204 HB3 0.28 -0.05 -0.06 -0.04 3.93 4.06 1qvbB1 THR 205 H 0.25 0.60 0.31 -0.55 8.28 8.89 1qvbB1 THR 205 HA 0.29 0.10 0.62 -0.75 4.39 4.65 1qvbB1 THR 205 HB 0.48 -0.03 0.08 -0.04 4.32 4.81 1qvbB1 THR 205 HG23 0.12 0.09 0.04 -0.04 1.22 1.42 1qvbB1 MET 206 H 0.21 0.17 0.20 -0.55 8.47 8.50 1qvbB1 MET 206 HA 0.37 0.12 0.76 -0.75 4.52 5.01 1qvbB1 MET 206 HB2 0.36 -0.01 0.02 -0.04 2.15 2.47 1qvbB1 MET 206 HB3 0.37 0.10 -0.07 -0.04 2.03 2.39 1qvbB1 MET 206 HG2 0.25 -0.06 -0.08 -0.04 2.63 2.70 1qvbB1 MET 206 HG3 0.05 -0.01 -0.06 -0.04 2.56 2.51 1qvbB1 MET 206 HE3 -0.27 0.01 -0.09 -0.04 2.10 1.72 1qvbB1 ASN 207 H 0.11 0.50 0.28 -0.55 8.53 8.87 1qvbB1 ASN 207 HA -0.08 0.13 0.91 -0.75 4.76 4.97 1qvbB1 ASN 207 HB2 -0.27 0.02 -0.04 -0.04 2.88 2.55 1qvbB1 ASN 207 HB3 -0.71 -0.05 0.20 -0.04 2.79 2.19 1qvbB1 ASN 207 HD21 -0.69 -0.01 -0.24 -0.04 7.03 6.05 1qvbB1 ASN 207 HD22 -1.22 -0.04 -0.25 -0.04 7.74 6.18 1qvbB1 GLU 208 H -0.12 0.38 -0.01 -0.55 8.60 8.30 1qvbB1 GLU 208 HA -0.39 -0.06 0.45 -0.75 4.29 3.53 1qvbB1 GLU 208 HB2 0.24 0.09 0.02 -0.04 2.09 2.40 1qvbB1 GLU 208 HB3 -0.22 -0.08 0.14 -0.04 1.99 1.80 1qvbB1 GLU 208 HG2 -0.15 0.01 -0.23 -0.04 2.34 1.92 1qvbB1 GLU 208 HG3 -0.15 -0.01 -0.29 -0.04 2.34 1.85 1qvbB1 PRO 209 HA -0.10 0.08 0.40 -0.51 4.44 4.30 1qvbB1 PRO 209 HB2 -0.13 0.05 -0.05 -0.04 2.28 2.10 1qvbB1 PRO 209 HB3 -0.12 0.05 -0.00 -0.04 2.02 1.91 1qvbB1 PRO 209 HG2 -0.77 -0.05 0.04 -0.04 2.03 1.21 1qvbB1 PRO 209 HG3 -0.80 0.13 -0.03 -0.04 2.03 1.29 1qvbB1 PRO 209 HD2 -0.24 0.14 0.18 -0.04 3.68 3.71 1qvbB1 PRO 209 HD3 -0.12 0.14 -0.28 -0.04 3.65 3.34 1qvbB1 ASN 210 H -0.61 0.13 -0.23 -0.55 8.53 7.27 1qvbB1 ASN 210 HA -1.68 0.08 0.39 -0.75 4.76 2.80 1qvbB1 ASN 210 HB2 -0.40 0.06 0.06 -0.04 2.88 2.56 1qvbB1 ASN 210 HB3 -0.20 0.11 0.11 -0.04 2.79 2.77 1qvbB1 ASN 210 HD21 -0.71 0.14 0.11 -0.04 7.03 6.54 1qvbB1 ASN 210 HD22 -0.40 0.05 0.01 -0.04 7.74 7.36 1qvbB1 VAL 211 H -0.54 0.27 -0.26 -0.55 8.24 7.16 1qvbB1 VAL 211 HA -0.53 0.04 0.41 -0.75 4.13 3.29 1qvbB1 VAL 211 HB -0.44 0.19 0.10 -0.04 2.12 1.93 1qvbB1 VAL 211 HG13 -0.72 -0.00 -0.11 -0.04 0.97 0.10 1qvbB1 VAL 211 HG23 -0.32 -0.02 0.01 -0.04 0.95 0.58 1qvbB1 VAL 212 H -0.59 0.32 -0.21 -0.55 8.24 7.20 1qvbB1 VAL 212 HA -0.53 0.03 0.37 -0.75 4.13 3.25 1qvbB1 VAL 212 HB -0.21 0.21 0.19 -0.04 2.12 2.26 1qvbB1 VAL 212 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.97 1qvbB1 VAL 212 HG23 -0.43 0.01 0.05 -0.04 0.95 0.55 1qvbB1 TYR 213 H -0.51 0.37 -0.09 -0.55 8.29 7.51 1qvbB1 TYR 213 HA 0.10 0.11 0.56 -0.75 4.56 4.58 1qvbB1 TYR 213 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 1qvbB1 TYR 213 HB3 0.02 -0.03 -0.02 -0.04 2.98 2.91 1qvbB1 TYR 213 HD2 -0.08 -0.03 -0.22 -0.04 7.15 6.78 1qvbB1 TYR 213 HE2 0.09 -0.00 -0.09 -0.04 6.85 6.80 1qvbB1 GLU 214 H -0.50 0.54 -0.12 -0.55 8.60 7.97 1qvbB1 GLU 214 HA -0.16 0.05 0.51 -0.75 4.29 3.94 1qvbB1 GLU 214 HB2 -0.32 0.05 0.15 -0.04 2.09 1.92 1qvbB1 GLU 214 HB3 -0.20 -0.06 -0.01 -0.04 1.99 1.67 1qvbB1 GLU 214 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.21 1qvbB1 GLU 214 HG3 -0.30 0.12 0.09 -0.04 2.34 2.20 1qvbB1 GLN 215 H -0.43 0.62 -0.08 -0.55 8.47 8.03 1qvbB1 GLN 215 HA -0.22 -0.01 0.42 -0.75 4.36 3.81 1qvbB1 GLN 215 HB2 -0.93 0.21 0.11 -0.04 2.15 1.50 1qvbB1 GLN 215 HB3 -0.99 -0.05 -0.09 -0.04 2.02 0.85 1qvbB1 GLN 215 HG2 -0.66 -0.02 0.08 -0.04 2.40 1.75 1qvbB1 GLN 215 HG3 -1.61 -0.03 -0.02 -0.04 2.39 0.68 1qvbB1 GLN 215 HE21 -0.08 0.02 -0.03 -0.04 6.97 6.84 1qvbB1 GLN 215 HE22 -0.13 -0.04 -0.07 -0.04 7.69 7.41 1qvbB1 GLY 216 H -0.30 0.46 -0.21 -0.55 8.43 7.83 1qvbB1 GLY 216 HA2 -0.35 0.08 0.08 -0.51 4.01 3.31 1qvbB1 GLY 216 HA3 -0.58 0.18 0.22 -0.51 4.01 3.32 1qvbB1 TYR 217 H -0.13 0.27 -0.45 -0.55 8.29 7.43 1qvbB1 TYR 217 HA -0.01 0.30 0.75 -0.75 4.56 4.85 1qvbB1 TYR 217 HB2 -0.03 0.10 0.03 -0.04 3.06 3.12 1qvbB1 TYR 217 HB3 0.00 0.01 0.16 -0.04 2.98 3.12 1qvbB1 TYR 217 HD2 0.12 0.20 0.03 -0.04 7.15 7.45 1qvbB1 TYR 217 HE2 0.05 -0.04 -0.07 -0.04 6.85 6.75 1qvbB1 MET 218 H -0.18 0.27 -0.23 -0.55 8.47 7.78 1qvbB1 MET 218 HA -0.16 0.11 1.00 -0.75 4.52 4.72 1qvbB1 MET 218 HB2 -0.86 0.19 0.24 -0.04 2.15 1.68 1qvbB1 MET 218 HB3 -0.70 -0.04 0.03 -0.04 2.03 1.28 1qvbB1 MET 218 HG2 -0.17 -0.04 -0.12 -0.04 2.63 2.27 1qvbB1 MET 218 HG3 -0.13 0.00 -0.28 -0.04 2.56 2.11 1qvbB1 MET 218 HE3 -0.29 -0.00 -0.01 -0.04 2.10 1.75 1qvbB1 PHE 219 H -0.41 0.62 0.20 -0.55 8.34 8.19 1qvbB1 PHE 219 HA -0.04 0.12 0.62 -0.75 4.62 4.57 1qvbB1 PHE 219 HB2 -0.17 0.01 0.14 -0.04 3.15 3.08 1qvbB1 PHE 219 HB3 -0.09 0.00 0.15 -0.04 3.06 3.08 1qvbB1 PHE 219 HD2 -0.12 0.01 -0.13 -0.04 7.28 7.00 1qvbB1 PHE 219 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.21 1qvbB1 PHE 219 HZ -0.03 0.01 -0.04 -0.04 7.32 7.21 1qvbB1 VAL 220 H 0.03 0.43 -0.53 -0.55 8.24 7.62 1qvbB1 VAL 220 HA 0.04 0.18 0.22 -0.75 4.13 3.81 1qvbB1 VAL 220 HB 0.07 0.08 -0.02 -0.04 2.12 2.21 1qvbB1 VAL 220 HG13 -0.01 0.00 -0.45 -0.04 0.97 0.47 1qvbB1 VAL 220 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1qvbB1 LYS 221 H 0.11 0.06 -0.42 -0.55 8.42 7.62 1qvbB1 LYS 221 HA 0.10 0.14 0.48 -0.75 4.32 4.28 1qvbB1 LYS 221 HB2 0.08 -0.02 -0.02 -0.04 1.87 1.88 1qvbB1 LYS 221 HB3 0.08 0.07 0.10 -0.04 1.79 1.99 1qvbB1 LYS 221 HG2 0.06 0.02 -0.03 -0.04 1.46 1.48 1qvbB1 LYS 221 HG3 0.08 -0.06 -0.00 -0.04 1.46 1.44 1qvbB1 LYS 221 HD2 0.05 0.06 0.01 -0.04 1.69 1.77 1qvbB1 LYS 221 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1qvbB1 LYS 221 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 1qvbB1 LYS 221 HE3 0.06 0.03 -0.02 -0.04 2.99 3.02 1qvbB1 GLY 222 H 0.12 0.53 -0.27 -0.55 8.43 8.27 1qvbB1 GLY 222 HA2 0.18 0.09 0.44 -0.51 4.01 4.21 1qvbB1 GLY 222 HA3 0.13 -0.05 0.29 -0.51 4.01 3.87 1qvbB1 GLY 223 H 0.23 0.33 -0.36 -0.55 8.43 8.08 1qvbB1 GLY 223 HA2 0.37 -0.02 0.21 -0.51 4.01 4.06 1qvbB1 GLY 223 HA3 0.35 0.42 0.44 -0.51 4.01 4.72 1qvbB1 PHE 224 H 0.33 0.11 -0.24 -0.55 8.34 7.98 1qvbB1 PHE 224 HA -0.44 0.12 0.67 -0.75 4.62 4.21 1qvbB1 PHE 224 HB2 -0.19 0.01 -0.32 -0.04 3.15 2.61 1qvbB1 PHE 224 HB3 -0.37 0.10 -0.20 -0.04 3.06 2.54 1qvbB1 PHE 224 HD2 -0.11 0.08 -0.25 -0.04 7.28 6.96 1qvbB1 PHE 224 HE2 -0.85 -0.01 -0.09 -0.04 7.38 6.39 1qvbB1 PHE 224 HZ -0.22 -0.04 -0.08 -0.04 7.32 6.94 1qvbB1 PRO 225 HA -2.55 0.10 0.37 -0.51 4.44 1.86 1qvbB1 PRO 225 HB2 -0.98 -0.02 -0.04 -0.04 2.28 1.20 1qvbB1 PRO 225 HB3 -2.19 0.04 -0.00 -0.04 2.02 -0.16 1qvbB1 PRO 225 HG2 -0.77 0.05 0.02 -0.04 2.03 1.29 1qvbB1 PRO 225 HG3 -1.64 -0.09 -0.04 -0.04 2.03 0.21 1qvbB1 PRO 225 HD2 -1.46 0.06 0.17 -0.04 3.68 2.41 1qvbB1 PRO 225 HD3 -2.80 0.19 0.10 -0.04 3.65 1.10 1qvbB1 PRO 226 HA -0.77 -0.03 0.28 -0.51 4.44 3.40 1qvbB1 PRO 226 HB2 0.04 0.11 0.04 -0.04 2.28 2.42 1qvbB1 PRO 226 HB3 0.04 -0.08 0.04 -0.04 2.02 1.97 1qvbB1 PRO 226 HG2 -0.02 0.01 -0.14 -0.04 2.03 1.83 1qvbB1 PRO 226 HG3 0.19 0.02 -0.04 -0.04 2.03 2.16 1qvbB1 PRO 226 HD2 -0.85 0.15 0.31 -0.04 3.68 3.26 1qvbB1 PRO 226 HD3 -0.18 0.02 0.03 -0.04 3.65 3.48 1qvbB1 GLY 227 H -0.40 0.23 -0.14 -0.55 8.43 7.58 1qvbB1 GLY 227 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 1qvbB1 GLY 227 HA3 0.24 0.01 0.38 -0.51 4.01 4.13 1qvbB1 TYR 228 H 0.02 0.33 -0.12 -0.55 8.29 7.97 1qvbB1 TYR 228 HA 0.07 0.17 0.80 -0.75 4.56 4.84 1qvbB1 TYR 228 HB2 0.10 0.04 -0.23 -0.04 3.06 2.93 1qvbB1 TYR 228 HB3 0.24 -0.07 0.05 -0.04 2.98 3.16 1qvbB1 TYR 228 HD2 0.13 0.01 -0.05 -0.04 7.15 7.20 1qvbB1 TYR 228 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.79 1qvbB1 LEU 229 H -0.12 0.21 -0.00 -0.55 8.37 7.91 1qvbB1 LEU 229 HA -0.04 0.14 0.26 -0.75 4.35 3.95 1qvbB1 LEU 229 HB2 -0.05 0.00 0.04 -0.04 1.64 1.59 1qvbB1 LEU 229 HB3 -0.12 -0.00 0.16 -0.04 1.64 1.63 1qvbB1 LEU 229 HG -0.07 -0.07 -0.14 -0.04 1.64 1.32 1qvbB1 LEU 229 HD13 -0.04 0.05 0.07 -0.04 0.93 0.97 1qvbB1 LEU 229 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1qvbB1 SER 230 H 0.00 0.76 0.31 -0.55 8.46 8.99 1qvbB1 SER 230 HA -0.06 -0.00 0.55 -0.75 4.49 4.22 1qvbB1 SER 230 HB2 -0.13 0.30 0.04 -0.04 3.95 4.11 1qvbB1 SER 230 HB3 0.14 0.08 0.02 -0.04 3.93 4.14 1qvbB1 LEU 231 H -0.04 0.22 0.20 -0.55 8.37 8.20 1qvbB1 LEU 231 HA -0.06 0.13 0.47 -0.75 4.35 4.13 1qvbB1 LEU 231 HB2 -0.05 -0.00 0.13 -0.04 1.64 1.68 1qvbB1 LEU 231 HB3 -0.06 0.05 0.10 -0.04 1.64 1.69 1qvbB1 LEU 231 HG -0.04 -0.02 0.15 -0.04 1.64 1.68 1qvbB1 LEU 231 HD13 -0.03 0.02 0.04 -0.04 0.93 0.92 1qvbB1 LEU 231 HD23 -0.07 0.02 0.04 -0.04 0.89 0.84 1qvbB1 GLU 232 H -0.04 0.09 -0.12 -0.55 8.60 7.99 1qvbB1 GLU 232 HA -0.07 0.09 0.39 -0.75 4.29 3.94 1qvbB1 GLU 232 HB2 -0.03 0.02 0.11 -0.04 2.09 2.14 1qvbB1 GLU 232 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1qvbB1 GLU 232 HG2 -0.05 0.01 -0.14 -0.04 2.34 2.13 1qvbB1 GLU 232 HG3 -0.05 0.01 0.05 -0.04 2.34 2.31 1qvbB1 ALA 233 H -0.04 0.13 -0.29 -0.55 8.40 7.65 1qvbB1 ALA 233 HA -0.20 0.06 0.49 -0.75 4.34 3.93 1qvbB1 ALA 233 HB3 -0.19 0.06 0.09 -0.04 1.41 1.33 1qvbB1 ALA 234 H -0.11 0.46 -0.14 -0.55 8.40 8.06 1qvbB1 ALA 234 HA -0.07 0.03 0.41 -0.75 4.34 3.96 1qvbB1 ALA 234 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1qvbB1 ASP 235 H -0.16 0.55 -0.09 -0.55 8.40 8.16 1qvbB1 ASP 235 HA -0.27 0.03 0.40 -0.75 4.63 4.03 1qvbB1 ASP 235 HB2 -0.13 0.08 0.12 -0.04 2.71 2.74 1qvbB1 ASP 235 HB3 -0.15 -0.03 0.02 -0.04 2.70 2.50 1qvbB1 LYS 236 H -0.17 0.41 -0.27 -0.55 8.42 7.83 1qvbB1 LYS 236 HA -0.11 0.01 0.43 -0.75 4.32 3.89 1qvbB1 LYS 236 HB2 -0.11 0.08 0.17 -0.04 1.87 1.97 1qvbB1 LYS 236 HB3 -0.17 0.09 0.19 -0.04 1.79 1.85 1qvbB1 LYS 236 HG2 -0.07 0.04 -0.06 -0.04 1.46 1.33 1qvbB1 LYS 236 HG3 -0.07 -0.06 0.06 -0.04 1.46 1.35 1qvbB1 LYS 236 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.57 1qvbB1 LYS 236 HD3 -0.10 -0.02 0.05 -0.04 1.68 1.57 1qvbB1 LYS 236 HE2 -0.05 0.32 0.12 -0.04 2.99 3.35 1qvbB1 LYS 236 HE3 -0.04 -0.06 0.04 -0.04 2.99 2.88 1qvbB1 ALA 237 H -0.23 0.64 -0.10 -0.55 8.40 8.16 1qvbB1 ALA 237 HA 0.02 0.17 0.26 -0.75 4.34 4.04 1qvbB1 ALA 237 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 1qvbB1 ARG 238 H -0.40 0.65 -0.18 -0.55 8.46 7.99 1qvbB1 ARG 238 HA -0.39 -0.04 0.35 -0.75 4.34 3.49 1qvbB1 ARG 238 HB2 -1.64 0.01 0.08 -0.04 1.90 0.31 1qvbB1 ARG 238 HB3 -0.48 0.12 0.16 -0.04 1.80 1.56 1qvbB1 ARG 238 HG2 -0.18 -0.08 -0.17 -0.04 1.67 1.20 1qvbB1 ARG 238 HG3 -0.29 -0.02 -0.03 -0.04 1.67 1.28 1qvbB1 ARG 238 HD2 -0.18 0.05 -0.05 -0.04 3.22 3.00 1qvbB1 ARG 238 HD3 0.30 -0.05 -0.12 -0.04 3.22 3.31 1qvbB1 ARG 239 H -0.20 0.68 -0.15 -0.55 8.46 8.24 1qvbB1 ARG 239 HA -0.15 -0.03 0.39 -0.75 4.34 3.80 1qvbB1 ARG 239 HB2 -0.10 0.00 0.12 -0.04 1.90 1.88 1qvbB1 ARG 239 HB3 -0.10 0.17 0.23 -0.04 1.80 2.07 1qvbB1 ARG 239 HG2 -0.06 -0.01 -0.29 -0.04 1.67 1.27 1qvbB1 ARG 239 HG3 -0.08 -0.07 -0.01 -0.04 1.67 1.47 1qvbB1 ARG 239 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.08 1qvbB1 ARG 239 HD3 -0.06 0.03 -0.01 -0.04 3.22 3.14 1qvbB1 ASN 240 H -0.06 0.68 -0.05 -0.55 8.53 8.55 1qvbB1 ASN 240 HA 0.01 -0.02 0.51 -0.75 4.76 4.51 1qvbB1 ASN 240 HB2 0.14 0.23 0.14 -0.04 2.88 3.35 1qvbB1 ASN 240 HB3 0.22 -0.14 0.03 -0.04 2.79 2.87 1qvbB1 ASN 240 HD21 0.02 -0.11 -0.18 -0.04 7.03 6.73 1qvbB1 ASN 240 HD22 0.09 0.62 -0.13 -0.04 7.74 8.27 1qvbB1 MET 241 H -0.17 0.63 -0.21 -0.55 8.47 8.17 1qvbB1 MET 241 HA -0.60 -0.00 0.54 -0.75 4.52 3.71 1qvbB1 MET 241 HB2 -0.12 0.15 0.15 -0.04 2.15 2.29 1qvbB1 MET 241 HB3 -0.17 -0.09 -0.01 -0.04 2.03 1.72 1qvbB1 MET 241 HG2 -2.32 -0.06 0.02 -0.04 2.63 0.23 1qvbB1 MET 241 HG3 -1.01 0.10 0.02 -0.04 2.56 1.63 1qvbB1 MET 241 HE3 0.15 -0.02 -0.19 -0.04 2.10 2.00 1qvbB1 ILE 242 H -0.23 0.60 -0.12 -0.55 8.25 7.96 1qvbB1 ILE 242 HA -0.42 0.02 0.43 -0.75 4.18 3.45 1qvbB1 ILE 242 HB -0.30 0.16 0.17 -0.04 1.89 1.87 1qvbB1 ILE 242 HG12 -2.04 -0.07 0.03 -0.04 1.49 -0.63 1qvbB1 ILE 242 HG13 -0.70 0.27 0.07 -0.04 1.21 0.81 1qvbB1 ILE 242 HG23 -0.36 -0.01 -0.12 -0.04 0.93 0.39 1qvbB1 ILE 242 HD13 -0.41 -0.03 -0.07 -0.04 0.88 0.32 1qvbB1 GLN 243 H -0.09 0.43 -0.16 -0.55 8.47 8.10 1qvbB1 GLN 243 HA -0.04 0.08 0.43 -0.75 4.36 4.07 1qvbB1 GLN 243 HB2 0.02 0.07 0.19 -0.04 2.15 2.39 1qvbB1 GLN 243 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1qvbB1 GLN 243 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.27 1qvbB1 GLN 243 HG3 -0.06 0.24 0.07 -0.04 2.39 2.60 1qvbB1 GLN 243 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 1qvbB1 GLN 243 HE22 0.01 0.06 0.00 -0.04 7.69 7.72 1qvbB1 ALA 244 H 0.04 0.64 -0.10 -0.55 8.40 8.43 1qvbB1 ALA 244 HA 0.26 0.01 0.43 -0.75 4.34 4.29 1qvbB1 ALA 244 HB3 0.15 0.01 0.11 -0.04 1.41 1.64 1qvbB1 HIS 245 H 0.15 0.51 -0.31 -0.55 8.41 8.22 1qvbB1 HIS 245 HA 0.25 -0.05 0.43 -0.75 4.63 4.51 1qvbB1 HIS 245 HB2 0.15 -0.10 0.12 -0.04 3.26 3.39 1qvbB1 HIS 245 HB3 0.04 0.19 0.22 -0.04 3.20 3.61 1qvbB1 HIS 245 HD2 -0.05 0.03 0.00 -0.04 6.97 6.91 1qvbB1 HIS 245 HE1 0.10 0.05 -0.08 -0.04 7.75 7.77 1qvbB1 ALA 246 H 0.04 0.46 -0.00 -0.55 8.40 8.35 1qvbB1 ALA 246 HA -0.23 0.09 0.49 -0.75 4.34 3.93 1qvbB1 ALA 246 HB3 -0.06 0.08 0.23 -0.04 1.41 1.62 1qvbB1 ARG 247 H 0.01 0.64 -0.10 -0.55 8.46 8.46 1qvbB1 ARG 247 HA -0.05 0.03 0.49 -0.75 4.34 4.05 1qvbB1 ARG 247 HB2 0.05 0.20 0.11 -0.04 1.90 2.22 1qvbB1 ARG 247 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.75 1qvbB1 ARG 247 HG2 0.01 -0.05 -0.12 -0.04 1.67 1.47 1qvbB1 ARG 247 HG3 -0.08 -0.08 0.05 -0.04 1.67 1.53 1qvbB1 ARG 247 HD2 -0.00 0.16 -0.09 -0.04 3.22 3.25 1qvbB1 ARG 247 HD3 -0.03 -0.22 -0.38 -0.04 3.22 2.55 1qvbB1 ALA 248 H 0.05 0.61 -0.12 -0.55 8.40 8.39 1qvbB1 ALA 248 HA -0.16 -0.04 0.48 -0.75 4.34 3.88 1qvbB1 ALA 248 HB3 -0.05 0.00 0.13 -0.04 1.41 1.45 1qvbB1 TYR 249 H -0.06 0.63 -0.15 -0.55 8.29 8.17 1qvbB1 TYR 249 HA -0.15 -0.04 0.45 -0.75 4.56 4.07 1qvbB1 TYR 249 HB2 -0.42 0.01 0.15 -0.04 3.06 2.76 1qvbB1 TYR 249 HB3 -0.22 0.24 0.27 -0.04 2.98 3.22 1qvbB1 TYR 249 HD2 -0.05 0.01 -0.18 -0.04 7.15 6.89 1qvbB1 TYR 249 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 1qvbB1 ASP 250 H 0.06 0.50 -0.04 -0.55 8.40 8.38 1qvbB1 ASP 250 HA 0.08 0.04 0.39 -0.75 4.63 4.38 1qvbB1 ASP 250 HB2 -0.08 0.07 0.22 -0.04 2.71 2.87 1qvbB1 ASP 250 HB3 -0.05 -0.09 0.07 -0.04 2.70 2.59 1qvbB1 ASN 251 H -0.08 0.49 -0.17 -0.55 8.53 8.23 1qvbB1 ASN 251 HA 0.01 0.03 0.59 -0.75 4.76 4.64 1qvbB1 ASN 251 HB2 -0.10 0.09 0.19 -0.04 2.88 3.03 1qvbB1 ASN 251 HB3 -0.02 -0.10 0.10 -0.04 2.79 2.73 1qvbB1 ASN 251 HD21 -0.09 0.06 0.09 -0.04 7.03 7.05 1qvbB1 ASN 251 HD22 -0.08 0.31 0.11 -0.04 7.74 8.04 1qvbB1 ILE 252 H -0.20 0.52 -0.18 -0.55 8.25 7.84 1qvbB1 ILE 252 HA -0.34 0.02 0.51 -0.75 4.18 3.62 1qvbB1 ILE 252 HB -0.44 0.11 0.17 -0.04 1.89 1.69 1qvbB1 ILE 252 HG12 -0.63 -0.03 -0.02 -0.04 1.49 0.77 1qvbB1 ILE 252 HG13 -0.34 0.34 0.07 -0.04 1.21 1.24 1qvbB1 ILE 252 HG23 -1.23 0.00 -0.13 -0.04 0.93 -0.47 1qvbB1 ILE 252 HD13 -0.33 -0.05 -0.09 -0.04 0.88 0.37 1qvbB1 LYS 253 H -0.25 0.52 -0.01 -0.55 8.42 8.12 1qvbB1 LYS 253 HA -0.15 0.43 0.46 -0.75 4.32 4.30 1qvbB1 LYS 253 HB2 -0.13 0.12 0.15 -0.04 1.87 1.97 1qvbB1 LYS 253 HB3 -0.09 -0.09 0.03 -0.04 1.79 1.60 1qvbB1 LYS 253 HG2 -0.62 0.10 0.14 -0.04 1.46 1.03 1qvbB1 LYS 253 HG3 -0.34 -0.07 0.03 -0.04 1.46 1.05 1qvbB1 LYS 253 HD2 -0.10 -0.08 0.06 -0.04 1.69 1.53 1qvbB1 LYS 253 HD3 -0.19 0.19 0.07 -0.04 1.68 1.71 1qvbB1 LYS 253 HE2 -0.57 -0.09 0.06 -0.04 2.99 2.35 1qvbB1 LYS 253 HE3 -0.19 -0.04 0.04 -0.04 2.99 2.75 1qvbB1 ARG 254 H -0.07 0.20 -0.57 -0.55 8.46 7.47 1qvbB1 ARG 254 HA -0.18 0.01 0.44 -0.75 4.34 3.86 1qvbB1 ARG 254 HB2 -0.12 0.04 0.13 -0.04 1.90 1.91 1qvbB1 ARG 254 HB3 -0.15 0.18 0.10 -0.04 1.80 1.89 1qvbB1 ARG 254 HG2 -1.11 -0.02 -0.09 -0.04 1.67 0.41 1qvbB1 ARG 254 HG3 -0.33 -0.06 0.09 -0.04 1.67 1.33 1qvbB1 ARG 254 HD2 -0.08 -0.02 0.03 -0.04 3.22 3.11 1qvbB1 ARG 254 HD3 -0.06 0.13 0.08 -0.04 3.22 3.32 1qvbB1 PHE 255 H 0.11 0.43 -0.25 -0.55 8.34 8.08 1qvbB1 PHE 255 HA 0.04 0.13 0.93 -0.75 4.62 4.97 1qvbB1 PHE 255 HB2 -0.03 0.04 -0.08 -0.04 3.15 3.03 1qvbB1 PHE 255 HB3 0.11 -0.03 -0.00 -0.04 3.06 3.10 1qvbB1 PHE 255 HD2 0.10 0.20 0.07 -0.04 7.28 7.61 1qvbB1 PHE 255 HE2 -0.03 -0.05 0.01 -0.04 7.38 7.27 1qvbB1 PHE 255 HZ -0.06 -0.06 -0.14 -0.04 7.32 7.02 1qvbB1 SER 256 H -0.00 0.42 -0.07 -0.55 8.46 8.26 1qvbB1 SER 256 HA 0.13 0.05 0.70 -0.75 4.49 4.62 1qvbB1 SER 256 HB2 0.26 0.09 -0.13 -0.04 3.95 4.13 1qvbB1 SER 256 HB3 -0.12 0.02 0.01 -0.04 3.93 3.80 1qvbB1 LYS 257 H 0.08 0.14 0.06 -0.55 8.42 8.15 1qvbB1 LYS 257 HA 0.02 0.20 0.63 -0.75 4.32 4.42 1qvbB1 LYS 257 HB2 0.05 -0.01 0.04 -0.04 1.87 1.90 1qvbB1 LYS 257 HB3 0.03 -0.02 0.15 -0.04 1.79 1.91 1qvbB1 LYS 257 HG2 0.04 -0.01 0.01 -0.04 1.46 1.45 1qvbB1 LYS 257 HG3 0.02 -0.05 0.00 -0.04 1.46 1.39 1qvbB1 LYS 257 HD2 0.00 0.01 -0.43 -0.04 1.69 1.22 1qvbB1 LYS 257 HD3 -0.01 -0.03 -0.13 -0.04 1.68 1.48 1qvbB1 LYS 257 HE2 -0.03 0.08 -0.03 -0.04 2.99 2.98 1qvbB1 LYS 257 HE3 -0.00 -0.12 -0.01 -0.04 2.99 2.82 1qvbB1 LYS 258 H 0.21 -0.00 -0.54 -0.55 8.42 7.53 1qvbB1 LYS 258 HA 0.11 0.11 0.49 -0.75 4.32 4.27 1qvbB1 LYS 258 HB2 0.47 -0.06 -0.16 -0.04 1.87 2.09 1qvbB1 LYS 258 HB3 0.12 0.17 -0.07 -0.04 1.79 1.97 1qvbB1 LYS 258 HG2 0.06 0.01 -0.02 -0.04 1.46 1.47 1qvbB1 LYS 258 HG3 0.16 -0.19 -0.05 -0.04 1.46 1.34 1qvbB1 LYS 258 HD2 0.13 -0.02 -0.09 -0.04 1.69 1.67 1qvbB1 LYS 258 HD3 -0.08 0.07 -0.15 -0.04 1.68 1.48 1qvbB1 LYS 258 HE2 -0.01 -0.10 0.03 -0.04 2.99 2.87 1qvbB1 LYS 258 HE3 0.06 -0.17 0.01 -0.04 2.99 2.85 1qvbB1 PRO 259 HA 0.21 0.04 0.48 -0.51 4.44 4.66 1qvbB1 PRO 259 HB2 0.07 -0.07 0.09 -0.04 2.28 2.33 1qvbB1 PRO 259 HB3 0.25 0.01 0.01 -0.04 2.02 2.25 1qvbB1 PRO 259 HG2 0.00 0.04 0.10 -0.04 2.03 2.12 1qvbB1 PRO 259 HG3 0.09 0.05 0.10 -0.04 2.03 2.22 1qvbB1 PRO 259 HD2 0.03 0.30 0.35 -0.04 3.68 4.31 1qvbB1 PRO 259 HD3 0.06 0.11 0.27 -0.04 3.65 4.05 1qvbB1 VAL 260 H 0.25 0.19 0.21 -0.55 8.24 8.33 1qvbB1 VAL 260 HA 0.49 0.13 0.98 -0.75 4.13 4.98 1qvbB1 VAL 260 HB -0.39 -0.00 0.16 -0.04 2.12 1.85 1qvbB1 VAL 260 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.85 1qvbB1 VAL 260 HG23 -0.13 0.07 -0.14 -0.04 0.95 0.71 1qvbB1 GLY 261 H 0.32 0.65 0.15 -0.55 8.43 9.00 1qvbB1 GLY 261 HA2 -0.12 0.16 1.07 -0.51 4.01 4.60 1qvbB1 GLY 261 HA3 -1.32 0.10 0.43 -0.51 4.01 2.71 1qvbB1 LEU 262 H -0.75 0.43 0.33 -0.55 8.37 7.83 1qvbB1 LEU 262 HA -0.12 -0.08 0.86 -0.75 4.35 4.26 1qvbB1 LEU 262 HB2 -0.28 0.12 -0.05 -0.04 1.64 1.40 1qvbB1 LEU 262 HB3 -0.30 0.06 0.08 -0.04 1.64 1.44 1qvbB1 LEU 262 HG -0.16 -0.01 0.03 -0.04 1.64 1.46 1qvbB1 LEU 262 HD13 -0.39 0.01 -0.06 -0.04 0.93 0.45 1qvbB1 LEU 262 HD23 -0.15 -0.03 -0.50 -0.04 0.89 0.16 1qvbB1 ILE 263 H -0.07 0.49 0.35 -0.55 8.25 8.47 1qvbB1 ILE 263 HA -0.04 0.12 0.90 -0.75 4.18 4.40 1qvbB1 ILE 263 HB -0.01 0.02 0.22 -0.04 1.89 2.08 1qvbB1 ILE 263 HG12 0.14 0.02 -0.09 -0.04 1.49 1.52 1qvbB1 ILE 263 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.98 1qvbB1 ILE 263 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.68 1qvbB1 ILE 263 HD13 0.18 0.02 -0.18 -0.04 0.88 0.85 1qvbB1 TYR 264 H 0.14 0.77 0.33 -0.55 8.29 8.98 1qvbB1 TYR 264 HA -0.26 -0.01 1.09 -0.75 4.56 4.62 1qvbB1 TYR 264 HB2 -0.25 0.04 -0.21 -0.04 3.06 2.60 1qvbB1 TYR 264 HB3 -0.38 0.07 -0.01 -0.04 2.98 2.63 1qvbB1 TYR 264 HD2 -1.61 0.00 -0.17 -0.04 7.15 5.34 1qvbB1 TYR 264 HE2 -0.68 0.06 0.04 -0.04 6.85 6.22 1qvbB1 ALA 265 H -1.04 0.05 0.17 -0.55 8.40 7.03 1qvbB1 ALA 265 HA -0.08 0.19 0.77 -0.75 4.34 4.47 1qvbB1 ALA 265 HB3 -0.34 -0.01 0.08 -0.04 1.41 1.10 1qvbB1 PHE 266 H 0.33 0.56 0.31 -0.55 8.34 8.99 1qvbB1 PHE 266 HA 0.18 0.20 1.13 -0.75 4.62 5.37 1qvbB1 PHE 266 HB2 0.32 -0.01 0.06 -0.04 3.15 3.49 1qvbB1 PHE 266 HB3 0.34 0.05 -0.10 -0.04 3.06 3.31 1qvbB1 PHE 266 HD2 0.24 -0.00 -0.03 -0.04 7.28 7.45 1qvbB1 PHE 266 HE2 0.27 0.05 -0.08 -0.04 7.38 7.57 1qvbB1 PHE 266 HZ -0.05 0.00 -0.09 -0.04 7.32 7.14 1qvbB1 GLN 267 H 0.32 0.17 0.15 -0.55 8.47 8.57 1qvbB1 GLN 267 HA 0.49 0.21 0.81 -0.75 4.36 5.11 1qvbB1 GLN 267 HB2 0.32 -0.02 -0.05 -0.04 2.15 2.36 1qvbB1 GLN 267 HB3 0.24 -0.04 -0.15 -0.04 2.02 2.03 1qvbB1 GLN 267 HG2 -0.41 0.00 -0.13 -0.04 2.40 1.82 1qvbB1 GLN 267 HG3 -0.35 -0.00 -0.16 -0.04 2.39 1.84 1qvbB1 GLN 267 HE21 -0.24 0.14 -0.21 -0.04 6.97 6.62 1qvbB1 GLN 267 HE22 -0.27 -0.03 -0.29 -0.04 7.69 7.06 1qvbB1 TRP 268 H 0.78 0.35 0.28 -0.55 7.97 8.84 1qvbB1 TRP 268 HA 0.40 0.17 0.82 -0.75 4.62 5.26 1qvbB1 TRP 268 HB2 0.38 0.07 -0.00 -0.04 3.23 3.64 1qvbB1 TRP 268 HB3 0.53 -0.11 0.14 -0.04 3.23 3.74 1qvbB1 TRP 268 HD1 0.50 -0.11 -0.10 -0.04 7.22 7.46 1qvbB1 TRP 268 HE1 0.27 -0.03 -0.07 -0.04 10.20 10.33 1qvbB1 TRP 268 HE3 0.18 -0.01 -0.03 -0.04 7.59 7.70 1qvbB1 TRP 268 HZ2 0.14 -0.02 -0.03 -0.04 7.44 7.48 1qvbB1 TRP 268 HZ3 0.11 0.02 -0.09 -0.04 7.13 7.12 1qvbB1 TRP 268 HH2 0.08 0.01 -0.07 -0.04 7.19 7.17 1qvbB1 PHE 269 H 0.12 0.20 0.12 -0.55 8.34 8.23 1qvbB1 PHE 269 HA 0.13 0.17 0.58 -0.75 4.62 4.74 1qvbB1 PHE 269 HB2 -0.38 -0.01 0.10 -0.04 3.15 2.82 1qvbB1 PHE 269 HB3 -0.00 -0.01 -0.06 -0.04 3.06 2.95 1qvbB1 PHE 269 HD2 -0.22 0.02 -0.14 -0.04 7.28 6.90 1qvbB1 PHE 269 HE2 -0.37 -0.00 -0.07 -0.04 7.38 6.90 1qvbB1 PHE 269 HZ -0.16 0.03 -0.09 -0.04 7.32 7.06 1qvbB1 GLU 270 H 0.30 0.40 0.42 -0.55 8.60 9.18 1qvbB1 GLU 270 HA 0.06 0.10 0.63 -0.75 4.29 4.32 1qvbB1 GLU 270 HB2 0.05 -0.01 -0.02 -0.04 2.09 2.06 1qvbB1 GLU 270 HB3 0.00 0.06 0.06 -0.04 1.99 2.08 1qvbB1 GLU 270 HG2 0.25 0.00 0.10 -0.04 2.34 2.65 1qvbB1 GLU 270 HG3 0.05 0.17 -0.31 -0.04 2.34 2.21 1qvbB1 LEU 271 H -0.18 0.25 0.16 -0.55 8.37 8.06 1qvbB1 LEU 271 HA -0.21 0.28 0.78 -0.75 4.35 4.44 1qvbB1 LEU 271 HB2 -0.35 -0.30 0.10 -0.04 1.64 1.04 1qvbB1 LEU 271 HB3 -0.81 0.01 -0.16 -0.04 1.64 0.64 1qvbB1 LEU 271 HG -1.23 -0.03 -0.17 -0.04 1.64 0.17 1qvbB1 LEU 271 HD13 -0.20 -0.01 -0.18 -0.04 0.93 0.50 1qvbB1 LEU 271 HD23 -0.56 -0.02 -0.14 -0.04 0.89 0.13 1qvbB1 LEU 272 H -0.18 -0.02 0.09 -0.55 8.37 7.72 1qvbB1 LEU 272 HA -0.08 0.12 0.37 -0.75 4.35 4.01 1qvbB1 LEU 272 HB2 -0.08 -0.01 0.03 -0.04 1.64 1.54 1qvbB1 LEU 272 HB3 -0.05 -0.15 0.22 -0.04 1.64 1.63 1qvbB1 LEU 272 HG -0.05 -0.03 0.10 -0.04 1.64 1.62 1qvbB1 LEU 272 HD13 -0.06 0.04 0.12 -0.04 0.93 0.99 1qvbB1 LEU 272 HD23 -0.11 -0.09 0.07 -0.04 0.89 0.71 1qvbB1 GLU 273 H -0.03 0.02 0.09 -0.55 8.60 8.14 1qvbB1 GLU 273 HA -0.00 0.15 0.45 -0.75 4.29 4.13 1qvbB1 GLU 273 HB2 -0.01 -0.15 0.20 -0.04 2.09 2.09 1qvbB1 GLU 273 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 1qvbB1 GLU 273 HG2 0.01 0.08 0.06 -0.04 2.34 2.44 1qvbB1 GLU 273 HG3 -0.01 -0.06 0.11 -0.04 2.34 2.34 1qvbB1 GLY 274 H -0.01 0.10 -0.00 -0.55 8.43 7.98 1qvbB1 GLY 274 HA2 -0.00 0.25 0.78 -0.51 4.01 4.53 1qvbB1 GLY 274 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 1qvbB1 PRO 275 HA -0.02 0.06 0.41 -0.51 4.44 4.38 1qvbB1 PRO 275 HB2 -0.05 0.00 -0.15 -0.04 2.28 2.04 1qvbB1 PRO 275 HB3 -0.06 -0.06 -0.00 -0.04 2.02 1.86 1qvbB1 PRO 275 HG2 -0.08 -0.06 -0.01 -0.04 2.03 1.85 1qvbB1 PRO 275 HG3 -0.15 -0.03 -0.12 -0.04 2.03 1.69 1qvbB1 PRO 275 HD2 -0.05 0.64 -0.83 -0.04 3.68 3.41 1qvbB1 PRO 275 HD3 -0.05 -0.13 -0.46 -0.04 3.65 2.97 1qvbB1 ALA 276 H -0.01 0.29 -0.04 -0.55 8.40 8.09 1qvbB1 ALA 276 HA 0.02 0.19 0.24 -0.75 4.34 4.04 1qvbB1 ALA 276 HB3 0.02 0.05 0.07 -0.04 1.41 1.50 1qvbB1 GLU 277 H 0.04 0.26 0.13 -0.55 8.60 8.48 1qvbB1 GLU 277 HA 0.09 0.20 0.80 -0.75 4.29 4.62 1qvbB1 GLU 277 HB2 0.04 0.08 0.01 -0.04 2.09 2.18 1qvbB1 GLU 277 HB3 0.03 0.05 0.04 -0.04 1.99 2.08 1qvbB1 GLU 277 HG2 0.04 -0.08 0.16 -0.04 2.34 2.42 1qvbB1 GLU 277 HG3 0.05 0.03 0.11 -0.04 2.34 2.49 1qvbB1 VAL 278 H 0.06 0.09 -0.15 -0.55 8.24 7.70 1qvbB1 VAL 278 HA 0.05 0.14 0.42 -0.75 4.13 3.99 1qvbB1 VAL 278 HB 0.03 0.04 0.01 -0.04 2.12 2.16 1qvbB1 VAL 278 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 1qvbB1 VAL 278 HG23 0.04 0.05 -0.12 -0.04 0.95 0.88 1qvbB1 PHE 279 H 0.21 0.06 -0.55 -0.55 8.34 7.51 1qvbB1 PHE 279 HA 0.05 0.14 0.35 -0.75 4.62 4.41 1qvbB1 PHE 279 HB2 -0.01 -0.00 -0.08 -0.04 3.15 3.02 1qvbB1 PHE 279 HB3 0.02 0.05 -0.05 -0.04 3.06 3.04 1qvbB1 PHE 279 HD2 -0.07 0.04 -0.13 -0.04 7.28 7.08 1qvbB1 PHE 279 HE2 -0.19 0.09 -0.28 -0.04 7.38 6.96 1qvbB1 PHE 279 HZ 0.18 -0.04 -0.17 -0.04 7.32 7.24 1qvbB1 ASP 280 H 0.13 0.14 -0.25 -0.55 8.40 7.88 1qvbB1 ASP 280 HA -0.07 0.07 0.32 -0.75 4.63 4.19 1qvbB1 ASP 280 HB2 0.03 0.18 0.12 -0.04 2.71 3.00 1qvbB1 ASP 280 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 1qvbB1 LYS 281 H 0.03 0.24 -0.37 -0.55 8.42 7.77 1qvbB1 LYS 281 HA -0.01 0.04 0.39 -0.75 4.32 3.98 1qvbB1 LYS 281 HB2 0.05 0.16 0.07 -0.04 1.87 2.10 1qvbB1 LYS 281 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1qvbB1 LYS 281 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1qvbB1 LYS 281 HG3 0.03 0.05 0.05 -0.04 1.46 1.55 1qvbB1 LYS 281 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1qvbB1 LYS 281 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1qvbB1 LYS 281 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1qvbB1 LYS 281 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1qvbB1 PHE 282 H 0.10 0.33 -0.28 -0.55 8.34 7.95 1qvbB1 PHE 282 HA -0.11 0.03 0.36 -0.75 4.62 4.15 1qvbB1 PHE 282 HB2 -0.06 0.07 0.13 -0.04 3.15 3.25 1qvbB1 PHE 282 HB3 -0.33 0.19 0.24 -0.04 3.06 3.11 1qvbB1 PHE 282 HD2 -0.37 0.00 -0.04 -0.04 7.28 6.83 1qvbB1 PHE 282 HE2 -0.64 -0.01 -0.08 -0.04 7.38 6.62 1qvbB1 PHE 282 HZ -0.03 -0.01 -0.09 -0.04 7.32 7.15 1qvbB1 LYS 283 H -0.34 0.69 -0.13 -0.55 8.42 8.08 1qvbB1 LYS 283 HA -0.99 -0.05 0.45 -0.75 4.32 2.98 1qvbB1 LYS 283 HB2 -0.32 0.15 0.12 -0.04 1.87 1.78 1qvbB1 LYS 283 HB3 -0.64 -0.03 0.02 -0.04 1.79 1.10 1qvbB1 LYS 283 HG2 -1.01 -0.06 -0.01 -0.04 1.46 0.34 1qvbB1 LYS 283 HG3 -1.05 0.08 -0.06 -0.04 1.46 0.39 1qvbB1 LYS 283 HD2 -0.55 -0.02 -0.16 -0.04 1.69 0.93 1qvbB1 LYS 283 HD3 -0.31 -0.04 -0.16 -0.04 1.68 1.12 1qvbB1 LYS 283 HE2 -0.13 0.02 -0.04 -0.04 2.99 2.80 1qvbB1 LYS 283 HE3 -0.45 -0.04 -0.01 -0.04 2.99 2.45 1qvbB1 SER 284 H -0.14 0.60 -0.14 -0.55 8.46 8.24 1qvbB1 SER 284 HA 0.07 -0.04 0.38 -0.75 4.49 4.15 1qvbB1 SER 284 HB2 -0.02 0.11 0.15 -0.04 3.95 4.15 1qvbB1 SER 284 HB3 0.03 -0.11 0.03 -0.04 3.93 3.84 1qvbB1 SER 285 H -0.15 0.54 -0.26 -0.55 8.46 8.04 1qvbB1 SER 285 HA -0.00 0.03 0.54 -0.75 4.49 4.31 1qvbB1 SER 285 HB2 -0.05 -0.03 0.05 -0.04 3.95 3.88 1qvbB1 SER 285 HB3 -0.14 0.09 0.13 -0.04 3.93 3.98 1qvbB1 LYS 286 H -0.40 0.37 -0.00 -0.55 8.42 7.83 1qvbB1 LYS 286 HA -0.13 0.25 1.11 -0.75 4.32 4.81 1qvbB1 LYS 286 HB2 -0.29 -0.01 -0.01 -0.04 1.87 1.51 1qvbB1 LYS 286 HB3 -0.56 0.00 0.09 -0.04 1.79 1.29 1qvbB1 LYS 286 HG2 -0.03 0.00 -0.24 -0.04 1.46 1.15 1qvbB1 LYS 286 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.43 1qvbB1 LYS 286 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1qvbB1 LYS 286 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.63 1qvbB1 LYS 286 HE2 0.13 -0.02 -0.07 -0.04 2.99 3.00 1qvbB1 LYS 286 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 1qvbB1 LEU 287 H -0.59 0.30 0.24 -0.55 8.37 7.77 1qvbB1 LEU 287 HA -0.22 0.13 0.72 -0.75 4.35 4.23 1qvbB1 LEU 287 HB2 -1.55 -0.09 0.16 -0.04 1.64 0.12 1qvbB1 LEU 287 HB3 -1.23 0.04 0.19 -0.04 1.64 0.60 1qvbB1 LEU 287 HG -0.25 -0.07 0.11 -0.04 1.64 1.40 1qvbB1 LEU 287 HD13 -0.88 0.02 0.06 -0.04 0.93 0.09 1qvbB1 LEU 287 HD23 -0.18 0.00 -0.13 -0.04 0.89 0.54 1qvbB1 TYR 288 H -0.29 0.57 0.13 -0.55 8.29 8.15 1qvbB1 TYR 288 HA 0.09 0.14 0.63 -0.75 4.56 4.67 1qvbB1 TYR 288 HB2 -0.05 0.01 0.02 -0.04 3.06 3.00 1qvbB1 TYR 288 HB3 0.09 -0.03 0.09 -0.04 2.98 3.10 1qvbB1 TYR 288 HD2 0.11 -0.00 -0.16 -0.04 7.15 7.06 1qvbB1 TYR 288 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.69 1qvbB1 TYR 289 H 0.13 0.15 -0.57 -0.55 8.29 7.44 1qvbB1 TYR 289 HA 0.02 -0.05 0.59 -0.75 4.56 4.37 1qvbB1 TYR 289 HB2 -0.04 0.22 0.11 -0.04 3.06 3.31 1qvbB1 TYR 289 HB3 -0.01 0.08 -0.04 -0.04 2.98 2.97 1qvbB1 TYR 289 HD2 -0.01 -0.01 -0.17 -0.04 7.15 6.92 1qvbB1 TYR 289 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.61 1qvbB1 PHE 290 H -0.39 0.00 0.07 -0.55 8.34 7.47 1qvbB1 PHE 290 HA -0.24 0.04 0.30 -0.75 4.62 3.96 1qvbB1 PHE 290 HB2 0.09 0.29 0.43 -0.04 3.15 3.93 1qvbB1 PHE 290 HB3 -0.29 -0.05 0.07 -0.04 3.06 2.75 1qvbB1 PHE 290 HD2 -0.01 0.03 -0.28 -0.04 7.28 6.99 1qvbB1 PHE 290 HE2 -0.07 0.03 -0.08 -0.04 7.38 7.21 1qvbB1 PHE 290 HZ -0.09 0.05 -0.24 -0.04 7.32 7.00 1qvbB1 THR 291 H -0.11 0.31 -0.31 -0.55 8.28 7.61 1qvbB1 THR 291 HA -0.18 0.12 0.43 -0.75 4.39 4.00 1qvbB1 THR 291 HB -0.58 0.07 -0.01 -0.04 4.32 3.76 1qvbB1 THR 291 HG23 -0.54 0.00 -0.07 -0.04 1.22 0.57 1qvbB1 ASP 292 H -0.03 0.28 -0.05 -0.55 8.40 8.07 1qvbB1 ASP 292 HA 0.21 0.14 0.49 -0.75 4.63 4.72 1qvbB1 ASP 292 HB2 -0.09 -0.17 0.23 -0.04 2.71 2.64 1qvbB1 ASP 292 HB3 -0.04 0.26 0.11 -0.04 2.70 2.99 1qvbB1 ILE 293 H -0.29 -0.11 -0.19 -0.55 8.25 7.12 1qvbB1 ILE 293 HA -0.18 -0.04 0.36 -0.75 4.18 3.57 1qvbB1 ILE 293 HB -0.45 0.07 0.08 -0.04 1.89 1.55 1qvbB1 ILE 293 HG12 -0.31 0.01 -0.22 -0.04 1.49 0.94 1qvbB1 ILE 293 HG13 -0.62 -0.10 -0.10 -0.04 1.21 0.36 1qvbB1 ILE 293 HG23 -0.26 0.03 -0.25 -0.04 0.93 0.41 1qvbB1 ILE 293 HD13 -0.60 0.01 -0.08 -0.04 0.88 0.17 1qvbB1 VAL 294 H -0.20 0.46 -0.17 -0.55 8.24 7.78 1qvbB1 VAL 294 HA -0.12 0.30 0.38 -0.75 4.13 3.94 1qvbB1 VAL 294 HB -0.02 0.13 0.11 -0.04 2.12 2.29 1qvbB1 VAL 294 HG13 -0.15 -0.01 0.05 -0.04 0.97 0.82 1qvbB1 VAL 294 HG23 -0.17 0.03 -0.00 -0.04 0.95 0.77 1qvbB1 SER 295 H -0.10 0.10 -0.76 -0.55 8.46 7.15 1qvbB1 SER 295 HA -0.07 0.05 0.99 -0.75 4.49 4.71 1qvbB1 SER 295 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 1qvbB1 SER 295 HB3 -0.17 0.01 -0.03 -0.04 3.93 3.70 1qvbB1 LYS 296 H -0.01 0.72 0.33 -0.55 8.42 8.90 1qvbB1 LYS 296 HA 0.06 0.15 0.75 -0.75 4.32 4.52 1qvbB1 LYS 296 HB2 0.02 0.03 0.09 -0.04 1.87 1.96 1qvbB1 LYS 296 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1qvbB1 LYS 296 HG2 0.03 0.04 0.03 -0.04 1.46 1.53 1qvbB1 LYS 296 HG3 0.08 0.01 0.14 -0.04 1.46 1.65 1qvbB1 LYS 296 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1qvbB1 LYS 296 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1qvbB1 LYS 296 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 1qvbB1 LYS 296 HE3 -0.09 -0.09 -0.00 -0.04 2.99 2.77 1qvbB1 GLY 297 H -0.07 0.29 0.12 -0.55 8.43 8.22 1qvbB1 GLY 297 HA2 -0.18 0.14 0.35 -0.51 4.01 3.81 1qvbB1 GLY 297 HA3 -0.23 0.09 0.58 -0.51 4.01 3.94 1qvbB1 SER 298 H -0.05 0.22 -0.09 -0.55 8.46 7.99 1qvbB1 SER 298 HA -0.07 0.02 0.41 -0.75 4.49 4.10 1qvbB1 SER 298 HB2 0.02 0.09 0.14 -0.04 3.95 4.17 1qvbB1 SER 298 HB3 0.08 0.26 0.14 -0.04 3.93 4.37 1qvbB1 SER 299 H -0.01 0.34 0.07 -0.55 8.46 8.31 1qvbB1 SER 299 HA -0.02 0.15 0.66 -0.75 4.49 4.52 1qvbB1 SER 299 HB2 0.11 -0.07 0.12 -0.04 3.95 4.08 1qvbB1 SER 299 HB3 -0.23 -0.09 -0.14 -0.04 3.93 3.43 1qvbB1 ILE 300 H 0.07 0.13 0.01 -0.55 8.25 7.91 1qvbB1 ILE 300 HA 0.01 0.04 0.36 -0.75 4.18 3.84 1qvbB1 ILE 300 HB 0.02 0.01 -0.09 -0.04 1.89 1.78 1qvbB1 ILE 300 HG12 0.02 0.03 -0.14 -0.04 1.49 1.36 1qvbB1 ILE 300 HG13 0.07 0.01 -0.07 -0.04 1.21 1.18 1qvbB1 ILE 300 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 1qvbB1 ILE 300 HD13 0.05 0.01 -0.06 -0.04 0.88 0.83 1qvbB1 ILE 301 H 0.01 0.09 0.10 -0.55 8.25 7.90 1qvbB1 ILE 301 HA 0.01 -0.03 0.34 -0.75 4.18 3.73 1qvbB1 ILE 301 HB 0.01 0.08 -0.01 -0.04 1.89 1.93 1qvbB1 ILE 301 HG12 0.00 0.01 0.06 -0.04 1.49 1.53 1qvbB1 ILE 301 HG13 0.01 -0.07 -0.01 -0.04 1.21 1.10 1qvbB1 ILE 301 HG23 0.00 -0.00 0.03 -0.04 0.93 0.91 1qvbB1 ILE 301 HD13 0.01 0.01 -0.01 -0.04 0.88 0.84 1qvbB1 ASN 302 H 0.01 0.12 -0.28 -0.55 8.53 7.84 1qvbB1 ASN 302 HA 0.01 -0.02 0.39 -0.75 4.76 4.39 1qvbB1 ASN 302 HB2 0.03 0.31 -0.11 -0.04 2.88 3.07 1qvbB1 ASN 302 HB3 0.04 -0.02 -0.20 -0.04 2.79 2.57 1qvbB1 ASN 302 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.94 1qvbB1 ASN 302 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 1qvbB1 VAL 303 H 0.01 0.11 0.06 -0.55 8.24 7.87 1qvbB1 VAL 303 HA 0.01 0.06 0.32 -0.75 4.13 3.77 1qvbB1 VAL 303 HB 0.01 0.05 -0.01 -0.04 2.12 2.13 1qvbB1 VAL 303 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 1qvbB1 VAL 303 HG23 0.01 -0.00 0.00 -0.04 0.95 0.92 1qvbB1 GLU 304 H 0.02 -0.07 -0.35 -0.55 8.60 7.65 1qvbB1 GLU 304 HA 0.03 -0.09 0.31 -0.75 4.29 3.78 1qvbB1 GLU 304 HB2 0.00 0.07 -0.00 -0.04 2.09 2.11 1qvbB1 GLU 304 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.87 1qvbB1 GLU 304 HG2 0.00 -0.09 -0.01 -0.04 2.34 2.20 1qvbB1 GLU 304 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 1qvbB1 TYR 305 H 0.09 0.05 0.14 -0.55 8.29 8.02 1qvbB1 TYR 305 HA -0.04 0.46 1.00 -0.75 4.56 5.24 1qvbB1 TYR 305 HB2 -0.03 0.12 0.04 -0.04 3.06 3.15 1qvbB1 TYR 305 HB3 -0.02 -0.14 0.18 -0.04 2.98 2.96 1qvbB1 TYR 305 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.08 1qvbB1 TYR 305 HE2 -0.03 0.09 -0.02 -0.04 6.85 6.86 1qvbB1 ARG 306 H -0.36 0.80 0.27 -0.55 8.46 8.61 1qvbB1 ARG 306 HA -0.29 0.10 1.10 -0.75 4.34 4.49 1qvbB1 ARG 306 HB2 -0.21 0.11 0.13 -0.04 1.90 1.88 1qvbB1 ARG 306 HB3 -0.19 -0.10 0.00 -0.04 1.80 1.48 1qvbB1 ARG 306 HG2 -0.11 -0.02 -0.02 -0.04 1.67 1.47 1qvbB1 ARG 306 HG3 -0.11 0.01 -0.19 -0.04 1.67 1.34 1qvbB1 ARG 306 HD2 -0.07 -0.04 -0.07 -0.04 3.22 3.00 1qvbB1 ARG 306 HD3 -0.11 0.05 -0.08 -0.04 3.22 3.05 1qvbB1 ARG 307 H -0.32 0.20 0.18 -0.55 8.46 7.96 1qvbB1 ARG 307 HA -0.34 0.16 0.44 -0.75 4.34 3.84 1qvbB1 ARG 307 HB2 0.04 0.03 0.10 -0.04 1.90 2.03 1qvbB1 ARG 307 HB3 -0.06 -0.07 0.13 -0.04 1.80 1.76 1qvbB1 ARG 307 HG2 -0.01 0.03 -0.20 -0.04 1.67 1.45 1qvbB1 ARG 307 HG3 0.02 0.08 0.04 -0.04 1.67 1.77 1qvbB1 ARG 307 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 1qvbB1 ARG 307 HD3 0.04 0.03 -0.02 -0.04 3.22 3.22 1qvbB1 ASP 308 H -0.13 -0.04 -0.15 -0.55 8.40 7.53 1qvbB1 ASP 308 HA -0.06 0.20 0.46 -0.75 4.63 4.48 1qvbB1 ASP 308 HB2 -0.03 0.22 0.19 -0.04 2.71 3.05 1qvbB1 ASP 308 HB3 -0.03 -0.07 0.11 -0.04 2.70 2.67 1qvbB1 LEU 309 H -0.19 0.10 -0.59 -0.55 8.37 7.14 1qvbB1 LEU 309 HA -0.12 0.18 0.88 -0.75 4.35 4.53 1qvbB1 LEU 309 HB2 -0.19 0.06 0.01 -0.04 1.64 1.47 1qvbB1 LEU 309 HB3 -0.16 -0.03 -0.12 -0.04 1.64 1.29 1qvbB1 LEU 309 HG -0.13 -0.16 -0.23 -0.04 1.64 1.08 1qvbB1 LEU 309 HD13 -0.16 -0.03 -0.12 -0.04 0.93 0.58 1qvbB1 LEU 309 HD23 -0.10 0.06 -0.19 -0.04 0.89 0.62 1qvbB1 ALA 310 H -0.21 0.15 0.04 -0.55 8.40 7.83 1qvbB1 ALA 310 HA -0.10 -0.01 0.03 -0.75 4.34 3.51 1qvbB1 ALA 310 HB3 -0.06 -0.00 -0.18 -0.04 1.41 1.13 1qvbB1 ASN 311 H -0.04 0.51 0.12 -0.55 8.53 8.58 1qvbB1 ASN 311 HA -0.04 0.01 0.41 -0.75 4.76 4.39 1qvbB1 ASN 311 HB2 -0.05 0.19 -0.07 -0.04 2.88 2.91 1qvbB1 ASN 311 HB3 -0.01 -0.05 0.23 -0.04 2.79 2.92 1qvbB1 ASN 311 HD21 0.08 -0.05 -0.06 -0.04 7.03 6.96 1qvbB1 ASN 311 HD22 0.03 0.07 -0.24 -0.04 7.74 7.56 1qvbB1 ARG 312 H -0.17 0.49 -0.07 -0.55 8.46 8.16 1qvbB1 ARG 312 HA -1.21 0.12 0.85 -0.75 4.34 3.35 1qvbB1 ARG 312 HB2 -0.26 0.17 0.10 -0.04 1.90 1.87 1qvbB1 ARG 312 HB3 -0.75 -0.15 0.20 -0.04 1.80 1.06 1qvbB1 ARG 312 HG2 -0.96 -0.05 -0.05 -0.04 1.67 0.57 1qvbB1 ARG 312 HG3 -0.36 0.30 -0.65 -0.04 1.67 0.92 1qvbB1 ARG 312 HD2 -0.20 0.01 -0.09 -0.04 3.22 2.90 1qvbB1 ARG 312 HD3 -0.28 -0.15 0.17 -0.04 3.22 2.91 1qvbB1 LEU 313 H -0.04 0.16 -0.22 -0.55 8.37 7.71 1qvbB1 LEU 313 HA 0.05 0.08 0.75 -0.75 4.35 4.47 1qvbB1 LEU 313 HB2 -0.10 0.11 -0.27 -0.04 1.64 1.34 1qvbB1 LEU 313 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.64 1qvbB1 LEU 313 HG -0.10 -0.01 -0.22 -0.04 1.64 1.27 1qvbB1 LEU 313 HD13 -0.22 -0.03 0.06 -0.04 0.93 0.71 1qvbB1 LEU 313 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.44 1qvbB1 ASP 314 H 0.28 0.59 0.23 -0.55 8.40 8.95 1qvbB1 ASP 314 HA 0.20 0.09 0.52 -0.75 4.63 4.69 1qvbB1 ASP 314 HB2 0.45 -0.06 -0.01 -0.04 2.71 3.05 1qvbB1 ASP 314 HB3 0.29 0.00 0.08 -0.04 2.70 3.04 1qvbB1 TRP 315 H 0.02 0.18 -0.07 -0.55 7.97 7.56 1qvbB1 TRP 315 HA 0.08 0.22 0.54 -0.75 4.62 4.70 1qvbB1 TRP 315 HB2 0.07 0.04 -0.11 -0.04 3.23 3.19 1qvbB1 TRP 315 HB3 0.08 0.08 -0.19 -0.04 3.23 3.16 1qvbB1 TRP 315 HD1 0.12 -0.06 -0.45 -0.04 7.22 6.79 1qvbB1 TRP 315 HE1 0.15 0.30 -0.12 -0.04 10.20 10.49 1qvbB1 TRP 315 HE3 0.06 0.12 -0.52 -0.04 7.59 7.21 1qvbB1 TRP 315 HZ2 0.09 0.05 -0.52 -0.04 7.44 7.03 1qvbB1 TRP 315 HZ3 0.05 -0.04 -0.24 -0.04 7.13 6.85 1qvbB1 TRP 315 HH2 0.05 -0.05 -0.29 -0.04 7.19 6.86 1qvbB1 LEU 316 H 0.29 0.78 0.23 -0.55 8.37 9.12 1qvbB1 LEU 316 HA -0.28 0.15 1.11 -0.75 4.35 4.58 1qvbB1 LEU 316 HB2 0.00 0.05 -0.10 -0.04 1.64 1.55 1qvbB1 LEU 316 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 1qvbB1 LEU 316 HG -0.15 0.01 -0.04 -0.04 1.64 1.43 1qvbB1 LEU 316 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 1qvbB1 LEU 316 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 1qvbB1 GLY 317 H -0.31 0.73 0.37 -0.55 8.43 8.68 1qvbB1 GLY 317 HA2 0.39 0.25 0.85 -0.51 4.01 4.99 1qvbB1 GLY 317 HA3 0.12 -0.08 0.36 -0.51 4.01 3.89 1qvbB1 VAL 318 H 0.23 0.81 0.46 -0.55 8.24 9.20 1qvbB1 VAL 318 HA 0.42 0.21 1.07 -0.75 4.13 5.07 1qvbB1 VAL 318 HB 0.18 -0.04 0.09 -0.04 2.12 2.31 1qvbB1 VAL 318 HG13 0.23 -0.00 -0.21 -0.04 0.97 0.95 1qvbB1 VAL 318 HG23 0.10 0.04 -0.18 -0.04 0.95 0.87 1qvbB1 ASN 319 H 0.31 0.63 0.33 -0.55 8.53 9.26 1qvbB1 ASN 319 HA 0.10 0.19 0.90 -0.75 4.76 5.20 1qvbB1 ASN 319 HB2 0.09 0.02 0.07 -0.04 2.88 3.02 1qvbB1 ASN 319 HB3 0.18 -0.02 -0.09 -0.04 2.79 2.82 1qvbB1 ASN 319 HD21 -0.04 0.02 -0.24 -0.04 7.03 6.72 1qvbB1 ASN 319 HD22 -0.03 -0.04 -0.22 -0.04 7.74 7.41 1qvbB1 TYR 320 H 0.07 0.78 0.30 -0.55 8.29 8.89 1qvbB1 TYR 320 HA 0.23 0.23 1.06 -0.75 4.56 5.33 1qvbB1 TYR 320 HB2 0.21 0.01 -0.11 -0.04 3.06 3.13 1qvbB1 TYR 320 HB3 0.14 0.05 0.09 -0.04 2.98 3.22 1qvbB1 TYR 320 HD2 0.33 0.15 -0.06 -0.04 7.15 7.53 1qvbB1 TYR 320 HE2 0.44 -0.03 -0.15 -0.04 6.85 7.07 1qvbB1 TYR 321 H -0.21 0.08 0.19 -0.55 8.29 7.80 1qvbB1 TYR 321 HA 0.07 0.20 0.95 -0.75 4.56 5.03 1qvbB1 TYR 321 HB2 0.01 -0.04 -0.01 -0.04 3.06 2.98 1qvbB1 TYR 321 HB3 0.21 -0.00 -0.06 -0.04 2.98 3.09 1qvbB1 TYR 321 HD2 0.26 0.12 -0.15 -0.04 7.15 7.34 1qvbB1 TYR 321 HE2 0.09 -0.03 -0.23 -0.04 6.85 6.64 1qvbB1 SER 322 H -0.18 0.12 0.22 -0.55 8.46 8.07 1qvbB1 SER 322 HA -0.03 0.16 0.52 -0.75 4.49 4.39 1qvbB1 SER 322 HB2 -0.33 0.20 -0.31 -0.04 3.95 3.45 1qvbB1 SER 322 HB3 -1.74 -0.05 -0.12 -0.04 3.93 1.98 1qvbB1 ARG 323 H 0.10 0.12 0.20 -0.55 8.46 8.32 1qvbB1 ARG 323 HA 0.50 -0.01 1.08 -0.75 4.34 5.16 1qvbB1 ARG 323 HB2 0.34 0.40 0.20 -0.04 1.90 2.81 1qvbB1 ARG 323 HB3 0.63 -0.03 0.02 -0.04 1.80 2.39 1qvbB1 ARG 323 HG2 0.02 -0.07 0.05 -0.04 1.67 1.63 1qvbB1 ARG 323 HG3 0.04 -0.08 -0.30 -0.04 1.67 1.29 1qvbB1 ARG 323 HD2 -0.12 0.08 -0.12 -0.04 3.22 3.02 1qvbB1 ARG 323 HD3 -0.99 0.02 -0.05 -0.04 3.22 2.16 1qvbB1 LEU 324 H 0.15 0.73 0.11 -0.55 8.37 8.82 1qvbB1 LEU 324 HA -0.05 0.08 0.68 -0.75 4.35 4.31 1qvbB1 LEU 324 HB2 -0.37 -0.03 -0.08 -0.04 1.64 1.12 1qvbB1 LEU 324 HB3 -0.34 0.05 -0.08 -0.04 1.64 1.23 1qvbB1 LEU 324 HG -0.04 -0.07 -0.45 -0.04 1.64 1.05 1qvbB1 LEU 324 HD13 -0.32 0.01 -0.12 -0.04 0.93 0.46 1qvbB1 LEU 324 HD23 -0.19 0.02 0.04 -0.04 0.89 0.71 1qvbB1 VAL 325 H -0.18 0.22 0.10 -0.55 8.24 7.83 1qvbB1 VAL 325 HA -0.03 0.28 1.11 -0.75 4.13 4.74 1qvbB1 VAL 325 HB -0.34 0.01 0.07 -0.04 2.12 1.83 1qvbB1 VAL 325 HG13 -0.40 0.02 -0.19 -0.04 0.97 0.36 1qvbB1 VAL 325 HG23 -0.27 -0.02 -0.20 -0.04 0.95 0.42 1qvbB1 TYR 326 H 0.08 0.95 0.51 -0.55 8.29 9.28 1qvbB1 TYR 326 HA -0.08 0.30 1.08 -0.75 4.56 5.11 1qvbB1 TYR 326 HB2 -0.08 -0.03 -0.02 -0.04 3.06 2.89 1qvbB1 TYR 326 HB3 -0.11 -0.04 -0.01 -0.04 2.98 2.78 1qvbB1 TYR 326 HD2 0.00 0.05 -0.43 -0.04 7.15 6.73 1qvbB1 TYR 326 HE2 -0.29 0.01 -0.17 -0.04 6.85 6.35 1qvbB1 LYS 327 H 0.05 0.42 0.41 -0.55 8.42 8.73 1qvbB1 LYS 327 HA -0.07 0.01 0.84 -0.75 4.32 4.35 1qvbB1 LYS 327 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.82 1qvbB1 LYS 327 HB3 -0.03 0.07 -0.13 -0.04 1.79 1.66 1qvbB1 LYS 327 HG2 -0.01 0.27 0.09 -0.04 1.46 1.77 1qvbB1 LYS 327 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1qvbB1 LYS 327 HD2 0.00 0.02 -0.12 -0.04 1.69 1.56 1qvbB1 LYS 327 HD3 0.00 0.02 -0.11 -0.04 1.68 1.56 1qvbB1 LYS 327 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1qvbB1 LYS 327 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1qvbB1 ILE 328 H -0.05 0.06 0.12 -0.55 8.25 7.83 1qvbB1 ILE 328 HA -0.03 -0.05 0.39 -0.75 4.18 3.73 1qvbB1 ILE 328 HB -0.02 0.27 -0.03 -0.04 1.89 2.06 1qvbB1 ILE 328 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.43 1qvbB1 ILE 328 HG13 -0.02 -0.08 -0.18 -0.04 1.21 0.90 1qvbB1 ILE 328 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.58 1qvbB1 ILE 328 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 1qvbB1 VAL 329 H -0.02 0.07 0.04 -0.55 8.24 7.77 1qvbB1 VAL 329 HA -0.03 0.17 0.58 -0.75 4.13 4.10 1qvbB1 VAL 329 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 1qvbB1 VAL 329 HG13 0.00 0.04 -0.18 -0.04 0.97 0.80 1qvbB1 VAL 329 HG23 -0.02 0.06 -0.33 -0.04 0.95 0.62 1qvbB1 ASP 330 H -0.01 0.08 0.07 -0.55 8.40 8.00 1qvbB1 ASP 330 HA -0.00 0.06 0.35 -0.75 4.63 4.28 1qvbB1 ASP 330 HB2 -0.01 -0.01 -0.18 -0.04 2.71 2.46 1qvbB1 ASP 330 HB3 -0.01 0.09 0.11 -0.04 2.70 2.86 1qvbB1 ASP 331 H -0.01 -0.18 0.32 -0.55 8.40 7.98 1qvbB1 ASP 331 HA 0.00 0.08 0.54 -0.75 4.63 4.50 1qvbB1 ASP 331 HB2 0.00 -0.02 -0.04 -0.04 2.71 2.61 1qvbB1 ASP 331 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 1qvbB1 LYS 332 H -0.02 -0.07 0.08 -0.55 8.42 7.86 1qvbB1 LYS 332 HA -0.05 0.24 0.87 -0.75 4.32 4.62 1qvbB1 LYS 332 HB2 -0.01 -0.09 0.10 -0.04 1.87 1.84 1qvbB1 LYS 332 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 1qvbB1 LYS 332 HG2 0.02 0.14 -0.10 -0.04 1.46 1.47 1qvbB1 LYS 332 HG3 0.00 -0.17 -0.47 -0.04 1.46 0.78 1qvbB1 LYS 332 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.56 1qvbB1 LYS 332 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 1qvbB1 LYS 332 HE2 0.02 0.04 -0.04 -0.04 2.99 2.96 1qvbB1 LYS 332 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1qvbB1 PRO 333 HA -0.08 0.43 0.64 -0.51 4.44 4.92 1qvbB1 PRO 333 HB2 -0.79 -0.06 -0.02 -0.04 2.28 1.36 1qvbB1 PRO 333 HB3 -0.16 -0.02 0.01 -0.04 2.02 1.81 1qvbB1 PRO 333 HG2 -0.33 -0.07 -0.07 -0.04 2.03 1.53 1qvbB1 PRO 333 HG3 -0.12 0.09 -0.02 -0.04 2.03 1.93 1qvbB1 PRO 333 HD2 -0.70 0.07 0.11 -0.04 3.68 3.12 1qvbB1 PRO 333 HD3 -0.17 0.13 -0.14 -0.04 3.65 3.43 1qvbB1 ILE 334 H 0.03 0.55 0.43 -0.55 8.25 8.72 1qvbB1 ILE 334 HA 0.11 0.20 1.04 -0.75 4.18 4.78 1qvbB1 ILE 334 HB 0.01 -0.07 0.06 -0.04 1.89 1.86 1qvbB1 ILE 334 HG12 0.03 0.03 -0.13 -0.04 1.49 1.39 1qvbB1 ILE 334 HG13 0.01 0.20 -0.22 -0.04 1.21 1.16 1qvbB1 ILE 334 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1qvbB1 ILE 334 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1qvbB1 ILE 335 H -0.03 0.14 0.14 -0.55 8.25 7.94 1qvbB1 ILE 335 HA -0.63 0.18 0.58 -0.75 4.18 3.55 1qvbB1 ILE 335 HB -0.32 0.03 -0.11 -0.04 1.89 1.45 1qvbB1 ILE 335 HG12 -0.03 -0.04 0.16 -0.04 1.49 1.53 1qvbB1 ILE 335 HG13 -0.00 -0.00 0.08 -0.04 1.21 1.25 1qvbB1 ILE 335 HG23 -0.64 -0.00 -0.05 -0.04 0.93 0.20 1qvbB1 ILE 335 HD13 -0.10 0.01 -0.01 -0.04 0.88 0.73 1qvbB1 LEU 336 H -0.21 0.72 0.36 -0.55 8.37 8.69 1qvbB1 LEU 336 HA 0.07 0.08 0.77 -0.75 4.35 4.52 1qvbB1 LEU 336 HB2 0.01 -0.04 0.11 -0.04 1.64 1.69 1qvbB1 LEU 336 HB3 0.22 0.09 -0.02 -0.04 1.64 1.89 1qvbB1 LEU 336 HG -0.05 0.01 -0.22 -0.04 1.64 1.33 1qvbB1 LEU 336 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.63 1qvbB1 LEU 336 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 1qvbB1 HIS 337 H 0.30 0.13 0.15 -0.55 8.41 8.44 1qvbB1 HIS 337 HA -0.00 0.05 0.50 -0.75 4.63 4.43 1qvbB1 HIS 337 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.30 1qvbB1 HIS 337 HB3 -0.00 0.09 0.13 -0.04 3.20 3.37 1qvbB1 HIS 337 HD2 -0.00 0.06 0.04 -0.04 6.97 7.03 1qvbB1 HIS 337 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 1qvbB1 GLY 338 H 0.05 0.68 0.18 -0.55 8.43 8.79 1qvbB1 GLY 338 HA2 -0.04 0.01 0.32 -0.51 4.01 3.79 1qvbB1 GLY 338 HA3 -0.12 0.10 0.59 -0.51 4.01 4.07 1qvbB1 TYR 339 H 0.07 0.22 -0.34 -0.55 8.29 7.70 1qvbB1 TYR 339 HA -0.01 0.13 0.83 -0.75 4.56 4.76 1qvbB1 TYR 339 HB2 -0.07 0.25 0.02 -0.04 3.06 3.22 1qvbB1 TYR 339 HB3 -0.06 -0.10 -0.06 -0.04 2.98 2.71 1qvbB1 TYR 339 HD2 -0.04 0.04 -0.10 -0.04 7.15 7.01 1qvbB1 TYR 339 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 1qvbB1 GLY 340 H 0.12 0.14 0.06 -0.55 8.43 8.20 1qvbB1 GLY 340 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 1qvbB1 GLY 340 HA3 0.06 0.37 0.40 -0.51 4.01 4.32 1qvbB1 PHE 341 H 0.21 0.34 0.31 -0.55 8.34 8.66 1qvbB1 PHE 341 HA -0.14 0.01 0.51 -0.75 4.62 4.25 1qvbB1 PHE 341 HB2 -0.33 0.01 0.07 -0.04 3.15 2.86 1qvbB1 PHE 341 HB3 -0.51 0.05 0.07 -0.04 3.06 2.64 1qvbB1 PHE 341 HD2 -1.30 0.17 -0.01 -0.04 7.28 6.09 1qvbB1 PHE 341 HE2 -0.90 0.03 -0.28 -0.04 7.38 6.19 1qvbB1 PHE 341 HZ -0.26 -0.09 -0.05 -0.04 7.32 6.87 1qvbB1 LEU 342 H 0.03 0.49 -0.19 -0.55 8.37 8.15 1qvbB1 LEU 342 HA 0.03 0.28 0.82 -0.75 4.35 4.73 1qvbB1 LEU 342 HB2 -0.13 0.00 0.21 -0.04 1.64 1.69 1qvbB1 LEU 342 HB3 -0.29 -0.07 0.25 -0.04 1.64 1.49 1qvbB1 LEU 342 HG -0.18 -0.08 -0.05 -0.04 1.64 1.29 1qvbB1 LEU 342 HD13 -0.64 0.01 -0.13 -0.04 0.93 0.13 1qvbB1 LEU 342 HD23 -0.25 0.04 -0.10 -0.04 0.89 0.54 1qvbB1 CYS 343 H 0.14 0.47 -0.44 -0.55 8.50 8.12 1qvbB1 CYS 343 HA 0.04 0.02 0.64 -0.75 4.58 4.52 1qvbB1 CYS 343 HB2 0.11 0.13 -0.39 -0.04 2.97 2.78 1qvbB1 CYS 343 HB3 0.05 -0.09 -0.15 -0.04 2.97 2.74 1qvbB1 THR 344 H 0.04 0.07 0.04 -0.55 8.28 7.88 1qvbB1 THR 344 HA 0.06 0.28 0.75 -0.75 4.39 4.73 1qvbB1 THR 344 HB 0.03 0.09 0.04 -0.04 4.32 4.43 1qvbB1 THR 344 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1qvbB1 PRO 345 HA -0.00 0.12 0.37 -0.51 4.44 4.41 1qvbB1 PRO 345 HB2 -0.01 -0.04 0.12 -0.04 2.28 2.31 1qvbB1 PRO 345 HB3 -0.04 0.13 0.12 -0.04 2.02 2.19 1qvbB1 PRO 345 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1qvbB1 PRO 345 HG3 0.02 0.10 -0.19 -0.04 2.03 1.93 1qvbB1 PRO 345 HD2 0.02 0.06 0.15 -0.04 3.68 3.88 1qvbB1 PRO 345 HD3 0.06 0.22 0.20 -0.04 3.65 4.08 1qvbB1 GLY 346 H -0.00 0.38 0.00 -0.55 8.43 8.27 1qvbB1 GLY 346 HA2 0.01 0.06 0.41 -0.51 4.01 3.97 1qvbB1 GLY 346 HA3 -0.00 -0.00 0.41 -0.51 4.01 3.91 1qvbB1 GLY 347 H 0.02 0.48 -0.59 -0.55 8.43 7.79 1qvbB1 GLY 347 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 1qvbB1 GLY 347 HA3 0.02 -0.04 0.27 -0.51 4.01 3.75 1qvbB1 ILE 348 H 0.01 0.22 0.15 -0.55 8.25 8.08 1qvbB1 ILE 348 HA 0.03 0.27 0.82 -0.75 4.18 4.55 1qvbB1 ILE 348 HB 0.01 -0.05 0.01 -0.04 1.89 1.83 1qvbB1 ILE 348 HG12 0.03 0.07 -0.18 -0.04 1.49 1.37 1qvbB1 ILE 348 HG13 0.02 -0.08 -0.38 -0.04 1.21 0.74 1qvbB1 ILE 348 HG23 0.03 0.06 -0.24 -0.04 0.93 0.73 1qvbB1 ILE 348 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 1qvbB1 SER 349 H 0.03 0.63 0.22 -0.55 8.46 8.78 1qvbB1 SER 349 HA -0.10 0.27 0.61 -0.75 4.49 4.52 1qvbB1 SER 349 HB2 -0.13 0.11 0.22 -0.04 3.95 4.10 1qvbB1 SER 349 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1qvbB1 PRO 350 HA -0.06 0.10 0.41 -0.51 4.44 4.38 1qvbB1 PRO 350 HB2 -0.20 -0.00 -0.00 -0.04 2.28 2.03 1qvbB1 PRO 350 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 1qvbB1 PRO 350 HG2 -0.63 0.06 0.03 -0.04 2.03 1.45 1qvbB1 PRO 350 HG3 -0.23 0.04 0.11 -0.04 2.03 1.91 1qvbB1 PRO 350 HD2 -0.94 0.02 0.16 -0.04 3.68 2.88 1qvbB1 PRO 350 HD3 -0.38 0.41 0.36 -0.04 3.65 4.00 1qvbB1 ALA 351 H 0.00 -0.05 -0.81 -0.55 8.40 7.00 1qvbB1 ALA 351 HA 0.09 0.23 0.80 -0.75 4.34 4.72 1qvbB1 ALA 351 HB3 0.17 -0.01 0.03 -0.04 1.41 1.56 1qvbB1 GLU 352 H 0.03 0.57 -0.19 -0.55 8.60 8.46 1qvbB1 GLU 352 HA 0.04 0.05 0.26 -0.75 4.29 3.88 1qvbB1 GLU 352 HB2 0.06 0.26 -0.03 -0.04 2.09 2.35 1qvbB1 GLU 352 HB3 0.05 -0.03 0.20 -0.04 1.99 2.18 1qvbB1 GLU 352 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 1qvbB1 GLU 352 HG3 0.04 -0.01 -0.26 -0.04 2.34 2.07 1qvbB1 ASN 353 H 0.07 -0.08 -0.22 -0.55 8.53 7.75 1qvbB1 ASN 353 HA 0.10 0.28 0.94 -0.75 4.76 5.33 1qvbB1 ASN 353 HB2 0.12 -0.22 0.07 -0.04 2.88 2.82 1qvbB1 ASN 353 HB3 0.16 0.22 0.14 -0.04 2.79 3.27 1qvbB1 ASN 353 HD21 0.25 0.01 -0.01 -0.04 7.03 7.24 1qvbB1 ASN 353 HD22 0.16 -0.16 -0.04 -0.04 7.74 7.66 1qvbB1 PRO 354 HA 0.07 0.24 0.58 -0.51 4.44 4.82 1qvbB1 PRO 354 HB2 0.09 0.01 0.01 -0.04 2.28 2.36 1qvbB1 PRO 354 HB3 0.08 0.05 0.15 -0.04 2.02 2.25 1qvbB1 PRO 354 HG2 0.16 -0.05 0.14 -0.04 2.03 2.23 1qvbB1 PRO 354 HG3 0.12 -0.08 0.13 -0.04 2.03 2.17 1qvbB1 PRO 354 HD2 0.12 0.09 0.36 -0.04 3.68 4.21 1qvbB1 PRO 354 HD3 0.09 0.41 0.28 -0.04 3.65 4.39 1qvbB1 CYS 355 H 0.06 0.54 0.14 -0.55 8.50 8.69 1qvbB1 CYS 355 HA 0.12 0.17 0.78 -0.75 4.58 4.90 1qvbB1 CYS 355 HB2 0.05 0.07 -0.15 -0.04 2.97 2.90 1qvbB1 CYS 355 HB3 0.09 -0.07 -0.42 -0.04 2.97 2.52 1qvbB1 SER 356 H 0.10 0.62 0.16 -0.55 8.46 8.79 1qvbB1 SER 356 HA -0.02 0.14 0.47 -0.75 4.49 4.32 1qvbB1 SER 356 HB2 -0.19 0.17 0.32 -0.04 3.95 4.21 1qvbB1 SER 356 HB3 -0.00 0.16 0.17 -0.04 3.93 4.22 1qvbB1 ASP 357 H -0.17 0.74 0.34 -0.55 8.40 8.76 1qvbB1 ASP 357 HA -0.10 0.10 0.45 -0.75 4.63 4.33 1qvbB1 ASP 357 HB2 -0.27 -0.10 -0.02 -0.04 2.71 2.28 1qvbB1 ASP 357 HB3 -0.19 0.13 0.09 -0.04 2.70 2.69 1qvbB1 PHE 358 H -0.26 -0.05 -0.32 -0.55 8.34 7.15 1qvbB1 PHE 358 HA -0.32 0.20 0.50 -0.75 4.62 4.25 1qvbB1 PHE 358 HB2 -1.11 -0.16 0.04 -0.04 3.15 1.88 1qvbB1 PHE 358 HB3 -2.29 0.03 -0.16 -0.04 3.06 0.60 1qvbB1 PHE 358 HD2 -0.39 0.00 0.02 -0.04 7.28 6.87 1qvbB1 PHE 358 HE2 0.18 0.02 -0.05 -0.04 7.38 7.49 1qvbB1 PHE 358 HZ 0.25 0.01 -0.04 -0.04 7.32 7.50 1qvbB1 GLY 359 H -0.05 0.36 -0.62 -0.55 8.43 7.57 1qvbB1 GLY 359 HA2 0.08 0.06 -0.45 -0.51 4.01 3.18 1qvbB1 GLY 359 HA3 0.15 0.31 0.18 -0.51 4.01 4.14 1qvbB1 TRP 360 H 0.09 -0.13 -0.16 -0.55 7.97 7.23 1qvbB1 TRP 360 HA -0.11 0.36 0.84 -0.75 4.62 4.96 1qvbB1 TRP 360 HB2 -0.06 -0.13 -0.02 -0.04 3.23 2.98 1qvbB1 TRP 360 HB3 -0.42 0.04 -0.20 -0.04 3.23 2.62 1qvbB1 TRP 360 HD1 0.02 0.33 -0.70 -0.04 7.22 6.82 1qvbB1 TRP 360 HE1 -0.18 0.13 -0.07 -0.04 10.20 10.05 1qvbB1 TRP 360 HE3 -0.01 0.04 -0.10 -0.04 7.59 7.48 1qvbB1 TRP 360 HZ2 -1.24 0.06 -0.07 -0.04 7.44 6.14 1qvbB1 TRP 360 HZ3 -0.61 0.01 -0.13 -0.04 7.13 6.36 1qvbB1 TRP 360 HH2 -0.49 -0.00 -0.11 -0.04 7.19 6.55 1qvbB1 GLU 361 H 0.08 0.71 0.09 -0.55 8.60 8.94 1qvbB1 GLU 361 HA 0.15 0.16 0.43 -0.75 4.29 4.28 1qvbB1 GLU 361 HB2 0.08 0.05 -0.01 -0.04 2.09 2.17 1qvbB1 GLU 361 HB3 0.07 -0.21 0.19 -0.04 1.99 2.00 1qvbB1 GLU 361 HG2 0.19 -0.02 -0.58 -0.04 2.34 1.88 1qvbB1 GLU 361 HG3 0.15 0.14 -0.12 -0.04 2.34 2.46 1qvbB1 VAL 362 H 0.21 0.69 0.29 -0.55 8.24 8.88 1qvbB1 VAL 362 HA 0.43 0.06 0.55 -0.75 4.13 4.43 1qvbB1 VAL 362 HB 0.23 0.03 0.22 -0.04 2.12 2.56 1qvbB1 VAL 362 HG13 0.25 -0.01 -0.10 -0.04 0.97 1.07 1qvbB1 VAL 362 HG23 0.38 0.01 -0.03 -0.04 0.95 1.26 1qvbB1 TYR 363 H 0.39 0.21 0.07 -0.55 8.29 8.41 1qvbB1 TYR 363 HA 0.13 0.20 0.72 -0.75 4.56 4.85 1qvbB1 TYR 363 HB2 0.20 0.06 -0.36 -0.04 3.06 2.92 1qvbB1 TYR 363 HB3 0.28 -0.04 0.09 -0.04 2.98 3.27 1qvbB1 TYR 363 HD2 0.28 0.06 0.03 -0.04 7.15 7.48 1qvbB1 TYR 363 HE2 0.31 0.07 -0.04 -0.04 6.85 7.15 1qvbB1 PRO 364 HA -0.61 0.04 0.39 -0.51 4.44 3.75 1qvbB1 PRO 364 HB2 -0.32 0.14 -0.16 -0.04 2.28 1.90 1qvbB1 PRO 364 HB3 -0.85 0.01 -0.04 -0.04 2.02 1.10 1qvbB1 PRO 364 HG2 -0.14 -0.03 0.07 -0.04 2.03 1.88 1qvbB1 PRO 364 HG3 -0.12 0.28 0.03 -0.04 2.03 2.17 1qvbB1 PRO 364 HD2 0.05 0.21 -0.05 -0.04 3.68 3.85 1qvbB1 PRO 364 HD3 -0.08 0.10 -0.01 -0.04 3.65 3.62 1qvbB1 GLU 365 H -0.39 0.18 -0.24 -0.55 8.60 7.60 1qvbB1 GLU 365 HA -0.21 0.11 0.42 -0.75 4.29 3.86 1qvbB1 GLU 365 HB2 -0.58 -0.01 0.04 -0.04 2.09 1.49 1qvbB1 GLU 365 HB3 -0.31 0.01 -0.08 -0.04 1.99 1.57 1qvbB1 GLU 365 HG2 -0.13 0.06 0.03 -0.04 2.34 2.26 1qvbB1 GLU 365 HG3 -0.08 0.03 0.01 -0.04 2.34 2.26 1qvbB1 GLY 366 H -0.61 0.37 -0.31 -0.55 8.43 7.32 1qvbB1 GLY 366 HA2 -0.73 0.03 0.32 -0.51 4.01 3.12 1qvbB1 GLY 366 HA3 0.07 0.08 0.23 -0.51 4.01 3.87 1qvbB1 LEU 367 H -0.36 0.35 -0.30 -0.55 8.37 7.52 1qvbB1 LEU 367 HA -0.76 0.02 0.35 -0.75 4.35 3.20 1qvbB1 LEU 367 HB2 -0.09 -0.04 0.05 -0.04 1.64 1.51 1qvbB1 LEU 367 HB3 -0.06 0.16 0.11 -0.04 1.64 1.81 1qvbB1 LEU 367 HG 0.04 0.03 -0.23 -0.04 1.64 1.43 1qvbB1 LEU 367 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.87 1qvbB1 LEU 367 HD23 0.38 0.03 -0.02 -0.04 0.89 1.24 1qvbB1 TYR 368 H -0.16 0.27 -0.18 -0.55 8.29 7.67 1qvbB1 TYR 368 HA -0.20 0.12 0.38 -0.75 4.56 4.10 1qvbB1 TYR 368 HB2 -0.22 -0.01 0.16 -0.04 3.06 2.94 1qvbB1 TYR 368 HB3 -0.28 0.14 0.23 -0.04 2.98 3.03 1qvbB1 TYR 368 HD2 -0.19 0.05 0.00 -0.04 7.15 6.97 1qvbB1 TYR 368 HE2 -0.12 0.03 -0.13 -0.04 6.85 6.59 1qvbB1 LEU 369 H -0.49 0.54 -0.05 -0.55 8.37 7.82 1qvbB1 LEU 369 HA -0.67 0.03 0.38 -0.75 4.35 3.34 1qvbB1 LEU 369 HB2 -1.83 0.05 0.07 -0.04 1.64 -0.11 1qvbB1 LEU 369 HB3 -1.06 -0.04 0.01 -0.04 1.64 0.51 1qvbB1 LEU 369 HG -0.26 0.14 0.03 -0.04 1.64 1.51 1qvbB1 LEU 369 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.74 1qvbB1 LEU 369 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 1qvbB1 LEU 370 H -0.73 0.60 -0.28 -0.55 8.37 7.41 1qvbB1 LEU 370 HA 0.13 -0.03 0.37 -0.75 4.35 4.06 1qvbB1 LEU 370 HB2 -0.24 0.24 0.10 -0.04 1.64 1.71 1qvbB1 LEU 370 HB3 -0.17 0.08 0.05 -0.04 1.64 1.55 1qvbB1 LEU 370 HG 0.54 -0.04 -0.15 -0.04 1.64 1.95 1qvbB1 LEU 370 HD13 0.21 -0.02 -0.15 -0.04 0.93 0.94 1qvbB1 LEU 370 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 1qvbB1 LEU 371 H -0.24 0.65 -0.12 -0.55 8.37 8.12 1qvbB1 LEU 371 HA -0.06 -0.02 0.35 -0.75 4.35 3.86 1qvbB1 LEU 371 HB2 -0.15 0.14 0.14 -0.04 1.64 1.73 1qvbB1 LEU 371 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 1qvbB1 LEU 371 HG -0.08 0.22 0.07 -0.04 1.64 1.80 1qvbB1 LEU 371 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.83 1qvbB1 LEU 371 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.77 1qvbB1 LYS 372 H -0.32 0.48 -0.12 -0.55 8.42 7.91 1qvbB1 LYS 372 HA -0.07 0.06 0.42 -0.75 4.32 3.97 1qvbB1 LYS 372 HB2 -0.32 0.05 0.14 -0.04 1.87 1.70 1qvbB1 LYS 372 HB3 -0.14 -0.04 -0.01 -0.04 1.79 1.56 1qvbB1 LYS 372 HG2 -0.22 0.03 0.03 -0.04 1.46 1.26 1qvbB1 LYS 372 HG3 -0.55 0.08 0.07 -0.04 1.46 1.02 1qvbB1 LYS 372 HD2 -0.57 0.01 -0.04 -0.04 1.69 1.05 1qvbB1 LYS 372 HD3 -1.02 -0.03 -0.07 -0.04 1.68 0.52 1qvbB1 LYS 372 HE2 -0.15 -0.02 -0.02 -0.04 2.99 2.76 1qvbB1 LYS 372 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 1qvbB1 GLU 373 H -0.08 0.56 -0.13 -0.55 8.60 8.41 1qvbB1 GLU 373 HA -0.01 -0.00 0.36 -0.75 4.29 3.88 1qvbB1 GLU 373 HB2 0.28 0.01 0.11 -0.04 2.09 2.46 1qvbB1 GLU 373 HB3 0.29 0.10 0.14 -0.04 1.99 2.47 1qvbB1 GLU 373 HG2 -0.04 -0.01 -0.21 -0.04 2.34 2.04 1qvbB1 GLU 373 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 1qvbB1 LEU 374 H -0.03 0.66 -0.18 -0.55 8.37 8.28 1qvbB1 LEU 374 HA -0.18 -0.03 0.41 -0.75 4.35 3.80 1qvbB1 LEU 374 HB2 -0.01 0.13 0.10 -0.04 1.64 1.81 1qvbB1 LEU 374 HB3 0.04 -0.05 -0.06 -0.04 1.64 1.53 1qvbB1 LEU 374 HG -0.11 0.25 0.01 -0.04 1.64 1.75 1qvbB1 LEU 374 HD13 -0.37 -0.03 -0.14 -0.04 0.93 0.35 1qvbB1 LEU 374 HD23 -0.31 -0.03 -0.07 -0.04 0.89 0.44 1qvbB1 TYR 375 H 0.09 0.60 -0.13 -0.55 8.29 8.30 1qvbB1 TYR 375 HA 0.01 -0.01 0.44 -0.75 4.56 4.24 1qvbB1 TYR 375 HB2 -0.02 0.03 0.08 -0.04 3.06 3.11 1qvbB1 TYR 375 HB3 -0.05 0.09 0.15 -0.04 2.98 3.12 1qvbB1 TYR 375 HD2 -0.01 0.05 -0.10 -0.04 7.15 7.06 1qvbB1 TYR 375 HE2 0.01 0.06 -0.11 -0.04 6.85 6.77 1qvbB1 ASN 376 H -0.04 0.59 -0.10 -0.55 8.53 8.44 1qvbB1 ASN 376 HA -0.25 0.05 0.41 -0.75 4.76 4.22 1qvbB1 ASN 376 HB2 -0.10 0.04 0.08 -0.04 2.88 2.86 1qvbB1 ASN 376 HB3 -0.11 -0.07 0.02 -0.04 2.79 2.59 1qvbB1 ASN 376 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 1qvbB1 ASN 376 HD22 -0.03 -0.07 -0.13 -0.04 7.74 7.48 1qvbB1 ARG 377 H -0.28 0.35 -0.38 -0.55 8.46 7.61 1qvbB1 ARG 377 HA -0.37 0.02 0.51 -0.75 4.34 3.75 1qvbB1 ARG 377 HB2 -0.57 0.07 0.11 -0.04 1.90 1.47 1qvbB1 ARG 377 HB3 -1.04 0.03 0.13 -0.04 1.80 0.88 1qvbB1 ARG 377 HG2 -1.06 0.02 -0.11 -0.04 1.67 0.49 1qvbB1 ARG 377 HG3 -0.54 -0.06 0.02 -0.04 1.67 1.05 1qvbB1 ARG 377 HD2 -1.23 -0.03 -0.06 -0.04 3.22 1.87 1qvbB1 ARG 377 HD3 -1.32 0.01 -0.07 -0.04 3.22 1.80 1qvbB1 TYR 378 H -0.24 0.63 0.09 -0.55 8.29 8.22 1qvbB1 TYR 378 HA -0.10 0.18 0.91 -0.75 4.56 4.80 1qvbB1 TYR 378 HB2 -0.05 0.02 0.04 -0.04 3.06 3.03 1qvbB1 TYR 378 HB3 -0.04 -0.00 0.02 -0.04 2.98 2.92 1qvbB1 TYR 378 HD2 -0.10 0.06 -0.03 -0.04 7.15 7.04 1qvbB1 TYR 378 HE2 -0.11 -0.06 -0.12 -0.04 6.85 6.52 1qvbB1 GLY 379 H -0.19 0.38 0.19 -0.55 8.43 8.27 1qvbB1 GLY 379 HA2 -0.83 0.06 0.38 -0.51 4.01 3.11 1qvbB1 GLY 379 HA3 -0.24 0.00 0.37 -0.51 4.01 3.63 1qvbB1 VAL 380 H 0.15 -0.07 -0.46 -0.55 8.24 7.31 1qvbB1 VAL 380 HA 0.16 0.19 0.77 -0.75 4.13 4.49 1qvbB1 VAL 380 HB 0.12 -0.13 -0.11 -0.04 2.12 1.95 1qvbB1 VAL 380 HG13 0.16 0.09 -0.18 -0.04 0.97 1.00 1qvbB1 VAL 380 HG23 0.08 0.08 -0.09 -0.04 0.95 0.99 1qvbB1 ASP 381 H 0.19 0.20 0.22 -0.55 8.40 8.47 1qvbB1 ASP 381 HA 0.14 0.17 0.58 -0.75 4.63 4.77 1qvbB1 ASP 381 HB2 0.22 0.01 0.22 -0.04 2.71 3.12 1qvbB1 ASP 381 HB3 0.14 -0.01 0.04 -0.04 2.70 2.83 1qvbB1 LEU 382 H 0.12 0.62 0.37 -0.55 8.37 8.93 1qvbB1 LEU 382 HA 0.25 0.25 1.07 -0.75 4.35 5.17 1qvbB1 LEU 382 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.65 1qvbB1 LEU 382 HB3 0.13 -0.08 -0.01 -0.04 1.64 1.64 1qvbB1 LEU 382 HG 0.17 0.29 -0.23 -0.04 1.64 1.83 1qvbB1 LEU 382 HD13 0.08 -0.05 -0.10 -0.04 0.93 0.82 1qvbB1 LEU 382 HD23 0.12 -0.02 -0.16 -0.04 0.89 0.79 1qvbB1 ILE 383 H 0.29 0.56 0.30 -0.55 8.25 8.85 1qvbB1 ILE 383 HA 0.08 0.14 0.82 -0.75 4.18 4.47 1qvbB1 ILE 383 HB 0.38 -0.08 -0.09 -0.04 1.89 2.07 1qvbB1 ILE 383 HG12 -0.08 0.01 -0.18 -0.04 1.49 1.20 1qvbB1 ILE 383 HG13 0.09 -0.04 -0.65 -0.04 1.21 0.57 1qvbB1 ILE 383 HG23 -0.02 -0.00 -0.50 -0.04 0.93 0.37 1qvbB1 ILE 383 HD13 -0.57 0.01 -0.26 -0.04 0.88 0.02 1qvbB1 VAL 384 H 0.11 0.59 0.19 -0.55 8.24 8.58 1qvbB1 VAL 384 HA 0.15 0.11 0.74 -0.75 4.13 4.38 1qvbB1 VAL 384 HB 0.14 0.01 0.33 -0.04 2.12 2.56 1qvbB1 VAL 384 HG13 0.09 0.01 -0.08 -0.04 0.97 0.95 1qvbB1 VAL 384 HG23 0.23 0.00 0.04 -0.04 0.95 1.18 1qvbB1 THR 385 H 0.17 0.16 0.24 -0.55 8.28 8.30 1qvbB1 THR 385 HA 0.08 0.12 0.39 -0.75 4.39 4.23 1qvbB1 THR 385 HB 0.18 -0.03 -0.08 -0.04 4.32 4.34 1qvbB1 THR 385 HG23 0.37 0.04 -0.16 -0.04 1.22 1.43 1qvbB1 GLU 386 H 0.07 0.37 -0.08 -0.55 8.60 8.42 1qvbB1 GLU 386 HA 0.14 0.19 0.44 -0.75 4.29 4.31 1qvbB1 GLU 386 HB2 0.09 -0.13 -0.13 -0.04 2.09 1.88 1qvbB1 GLU 386 HB3 0.07 -0.03 -0.15 -0.04 1.99 1.83 1qvbB1 GLU 386 HG2 0.62 -0.02 -0.02 -0.04 2.34 2.88 1qvbB1 GLU 386 HG3 0.26 0.21 -0.30 -0.04 2.34 2.46 1qvbB1 ASN 387 H 0.02 0.13 0.09 -0.55 8.53 8.23 1qvbB1 ASN 387 HA -0.34 0.31 0.62 -0.75 4.76 4.59 1qvbB1 ASN 387 HB2 0.10 0.09 -0.00 -0.04 2.88 3.03 1qvbB1 ASN 387 HB3 0.03 0.00 -0.03 -0.04 2.79 2.75 1qvbB1 ASN 387 HD21 0.27 0.00 -0.10 -0.04 7.03 7.16 1qvbB1 ASN 387 HD22 0.88 0.00 -0.13 -0.04 7.74 8.45 1qvbB1 GLY 388 H 0.07 0.37 0.25 -0.55 8.43 8.57 1qvbB1 GLY 388 HA2 0.06 0.13 0.46 -0.51 4.01 4.15 1qvbB1 GLY 388 HA3 0.19 0.14 0.41 -0.51 4.01 4.24 1qvbB1 VAL 389 H 0.14 0.39 0.16 -0.55 8.24 8.38 1qvbB1 VAL 389 HA -0.07 0.11 0.80 -0.75 4.13 4.22 1qvbB1 VAL 389 HB -1.26 0.12 -0.27 -0.04 2.12 0.66 1qvbB1 VAL 389 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.66 1qvbB1 VAL 389 HG23 -0.14 0.01 -0.16 -0.04 0.95 0.62 1qvbB1 SER 390 H -0.60 0.12 0.09 -0.55 8.46 7.52 1qvbB1 SER 390 HA -1.00 0.23 0.29 -0.75 4.49 3.27 1qvbB1 SER 390 HB2 -0.93 0.11 0.01 -0.04 3.95 3.09 1qvbB1 SER 390 HB3 -0.49 -0.30 0.21 -0.04 3.93 3.30 1qvbB1 ASP 391 H -0.23 0.85 0.26 -0.55 8.40 8.72 1qvbB1 ASP 391 HA -0.12 -0.00 0.68 -0.75 4.63 4.43 1qvbB1 ASP 391 HB2 -0.09 0.14 -0.12 -0.04 2.71 2.60 1qvbB1 ASP 391 HB3 -0.08 0.19 -0.07 -0.04 2.70 2.70 1qvbB1 SER 392 H -0.09 0.19 0.20 -0.55 8.46 8.21 1qvbB1 SER 392 HA -0.03 0.15 0.49 -0.75 4.49 4.34 1qvbB1 SER 392 HB2 -0.03 0.07 0.12 -0.04 3.95 4.07 1qvbB1 SER 392 HB3 -0.05 0.02 0.18 -0.04 3.93 4.04 1qvbB1 ARG 393 H -0.03 -0.02 -0.15 -0.55 8.46 7.71 1qvbB1 ARG 393 HA -0.02 0.25 0.72 -0.75 4.34 4.54 1qvbB1 ARG 393 HB2 -0.01 -0.11 0.06 -0.04 1.90 1.79 1qvbB1 ARG 393 HB3 -0.01 0.09 0.10 -0.04 1.80 1.93 1qvbB1 ARG 393 HG2 -0.02 0.09 -0.02 -0.04 1.67 1.68 1qvbB1 ARG 393 HG3 -0.03 -0.11 -0.00 -0.04 1.67 1.49 1qvbB1 ARG 393 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1qvbB1 ARG 393 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1qvbB1 ASP 394 H -0.01 0.20 -0.29 -0.55 8.40 7.76 1qvbB1 ASP 394 HA 0.02 -0.00 0.36 -0.75 4.63 4.25 1qvbB1 ASP 394 HB2 0.01 0.09 -0.19 -0.04 2.71 2.57 1qvbB1 ASP 394 HB3 0.02 0.20 0.30 -0.04 2.70 3.17 1qvbB1 ALA 395 H 0.01 -0.03 -0.16 -0.55 8.40 7.67 1qvbB1 ALA 395 HA 0.03 0.24 0.55 -0.75 4.34 4.40 1qvbB1 ALA 395 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1qvbB1 LEU 396 H 0.04 -0.17 -0.20 -0.55 8.37 7.50 1qvbB1 LEU 396 HA 0.10 0.29 0.97 -0.75 4.35 4.96 1qvbB1 LEU 396 HB2 0.06 -0.05 -0.06 -0.04 1.64 1.55 1qvbB1 LEU 396 HB3 0.17 0.03 -0.08 -0.04 1.64 1.72 1qvbB1 LEU 396 HG 0.04 -0.10 -0.28 -0.04 1.64 1.26 1qvbB1 LEU 396 HD13 0.07 0.03 -0.23 -0.04 0.93 0.77 1qvbB1 LEU 396 HD23 0.09 0.10 -0.06 -0.04 0.89 0.98 1qvbB1 ARG 397 H 0.07 -0.08 0.01 -0.55 8.46 7.91 1qvbB1 ARG 397 HA 0.20 0.04 0.32 -0.75 4.34 4.14 1qvbB1 ARG 397 HB2 0.07 0.03 0.14 -0.04 1.90 2.09 1qvbB1 ARG 397 HB3 0.08 0.01 0.12 -0.04 1.80 1.97 1qvbB1 ARG 397 HG2 0.11 -0.01 -0.15 -0.04 1.67 1.58 1qvbB1 ARG 397 HG3 0.23 -0.03 0.04 -0.04 1.67 1.86 1qvbB1 ARG 397 HD2 0.07 -0.06 0.02 -0.04 3.22 3.21 1qvbB1 ARG 397 HD3 0.14 0.05 -0.11 -0.04 3.22 3.26 1qvbB1 PRO 398 HA 0.09 0.09 0.43 -0.51 4.44 4.55 1qvbB1 PRO 398 HB2 0.06 0.04 -0.00 -0.04 2.28 2.34 1qvbB1 PRO 398 HB3 0.06 0.07 0.02 -0.04 2.02 2.12 1qvbB1 PRO 398 HG2 0.05 0.17 0.03 -0.04 2.03 2.24 1qvbB1 PRO 398 HG3 0.06 -0.09 0.02 -0.04 2.03 1.99 1qvbB1 PRO 398 HD2 0.08 0.11 -0.38 -0.04 3.68 3.45 1qvbB1 PRO 398 HD3 0.07 -0.04 0.01 -0.04 3.65 3.66 1qvbB1 ALA 399 H 0.11 0.16 -0.23 -0.55 8.40 7.89 1qvbB1 ALA 399 HA 0.02 0.12 0.52 -0.75 4.34 4.25 1qvbB1 ALA 399 HB3 0.07 0.03 -0.00 -0.04 1.41 1.46 1qvbB1 TYR 400 H 0.30 0.61 -0.09 -0.55 8.29 8.56 1qvbB1 TYR 400 HA 0.30 -0.00 0.33 -0.75 4.56 4.44 1qvbB1 TYR 400 HB2 0.19 -0.00 -0.10 -0.04 3.06 3.12 1qvbB1 TYR 400 HB3 0.22 0.01 0.01 -0.04 2.98 3.18 1qvbB1 TYR 400 HD2 0.26 0.03 -0.27 -0.04 7.15 7.12 1qvbB1 TYR 400 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.76 1qvbB1 LEU 401 H 0.34 0.74 -0.17 -0.55 8.37 8.73 1qvbB1 LEU 401 HA 0.47 -0.01 0.34 -0.75 4.35 4.40 1qvbB1 LEU 401 HB2 0.21 -0.05 0.07 -0.04 1.64 1.82 1qvbB1 LEU 401 HB3 0.17 0.13 0.14 -0.04 1.64 2.05 1qvbB1 LEU 401 HG 0.13 0.03 -0.36 -0.04 1.64 1.40 1qvbB1 LEU 401 HD13 0.31 -0.01 -0.01 -0.04 0.93 1.18 1qvbB1 LEU 401 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 1qvbB1 VAL 402 H 0.11 0.42 -0.12 -0.55 8.24 8.10 1qvbB1 VAL 402 HA 0.03 0.04 0.38 -0.75 4.13 3.83 1qvbB1 VAL 402 HB -0.03 0.17 0.03 -0.04 2.12 2.25 1qvbB1 VAL 402 HG13 -0.10 0.01 -0.23 -0.04 0.97 0.61 1qvbB1 VAL 402 HG23 -0.02 0.05 0.05 -0.04 0.95 0.99 1qvbB1 SER 403 H 0.08 0.63 -0.18 -0.55 8.46 8.45 1qvbB1 SER 403 HA 0.01 0.05 0.43 -0.75 4.49 4.24 1qvbB1 SER 403 HB2 -0.04 0.00 0.16 -0.04 3.95 4.04 1qvbB1 SER 403 HB3 -0.18 -0.15 -0.01 -0.04 3.93 3.54 1qvbB1 HIS 404 H 0.22 0.56 -0.06 -0.55 8.41 8.59 1qvbB1 HIS 404 HA 0.08 -0.02 0.48 -0.75 4.63 4.41 1qvbB1 HIS 404 HB2 0.25 0.15 0.08 -0.04 3.26 3.69 1qvbB1 HIS 404 HB3 0.31 -0.04 0.01 -0.04 3.20 3.43 1qvbB1 HIS 404 HD2 0.37 -0.04 -0.03 -0.04 6.97 7.23 1qvbB1 HIS 404 HE1 -1.05 -0.08 -0.02 -0.04 7.75 6.56 1qvbB1 VAL 405 H 0.08 0.56 -0.22 -0.55 8.24 8.11 1qvbB1 VAL 405 HA -0.13 -0.00 0.35 -0.75 4.13 3.60 1qvbB1 VAL 405 HB 0.02 0.10 0.07 -0.04 2.12 2.26 1qvbB1 VAL 405 HG13 0.19 -0.00 -0.18 -0.04 0.97 0.94 1qvbB1 VAL 405 HG23 -0.45 0.03 -0.01 -0.04 0.95 0.48 1qvbB1 TYR 406 H 0.17 0.46 -0.46 -0.55 8.29 7.92 1qvbB1 TYR 406 HA 0.07 0.02 0.45 -0.75 4.56 4.35 1qvbB1 TYR 406 HB2 -0.06 0.05 0.13 -0.04 3.06 3.13 1qvbB1 TYR 406 HB3 -0.04 0.30 0.28 -0.04 2.98 3.48 1qvbB1 TYR 406 HD2 -0.11 0.05 0.03 -0.04 7.15 7.08 1qvbB1 TYR 406 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.76 1qvbB1 SER 407 H 0.04 0.48 -0.00 -0.55 8.46 8.43 1qvbB1 SER 407 HA -0.28 -0.02 0.37 -0.75 4.49 3.81 1qvbB1 SER 407 HB2 0.02 0.13 0.14 -0.04 3.95 4.20 1qvbB1 SER 407 HB3 -0.01 -0.17 -0.00 -0.04 3.93 3.70 1qvbB1 VAL 408 H 0.15 0.52 -0.40 -0.55 8.24 7.96 1qvbB1 VAL 408 HA 0.14 -0.02 0.39 -0.75 4.13 3.89 1qvbB1 VAL 408 HB 0.33 0.17 0.08 -0.04 2.12 2.67 1qvbB1 VAL 408 HG13 0.35 -0.01 -0.16 -0.04 0.97 1.10 1qvbB1 VAL 408 HG23 0.34 0.03 -0.02 -0.04 0.95 1.26 1qvbB1 TRP 409 H 0.34 0.58 -0.10 -0.55 7.97 8.25 1qvbB1 TRP 409 HA -0.06 0.03 0.37 -0.75 4.62 4.21 1qvbB1 TRP 409 HB2 -0.71 0.01 0.00 -0.04 3.23 2.49 1qvbB1 TRP 409 HB3 -0.16 0.09 0.23 -0.04 3.23 3.35 1qvbB1 TRP 409 HD1 -0.35 -0.00 -0.03 -0.04 7.22 6.79 1qvbB1 TRP 409 HE1 -0.03 -0.05 -0.07 -0.04 10.20 10.01 1qvbB1 TRP 409 HE3 -0.81 0.01 -0.30 -0.04 7.59 6.45 1qvbB1 TRP 409 HZ2 -0.07 -0.05 0.00 -0.04 7.44 7.27 1qvbB1 TRP 409 HZ3 -0.24 0.57 0.18 -0.04 7.13 7.60 1qvbB1 TRP 409 HH2 -0.10 -0.01 0.06 -0.04 7.19 7.10 1qvbB1 LYS 410 H -0.14 0.81 -0.06 -0.55 8.42 8.48 1qvbB1 LYS 410 HA -0.50 -0.01 0.34 -0.75 4.32 3.40 1qvbB1 LYS 410 HB2 -0.72 0.03 0.07 -0.04 1.87 1.22 1qvbB1 LYS 410 HB3 -0.37 0.11 0.14 -0.04 1.79 1.62 1qvbB1 LYS 410 HG2 -0.45 -0.01 -0.14 -0.04 1.46 0.82 1qvbB1 LYS 410 HG3 -0.33 -0.02 0.01 -0.04 1.46 1.08 1qvbB1 LYS 410 HD2 -0.64 0.01 -0.02 -0.04 1.69 0.99 1qvbB1 LYS 410 HD3 -1.28 -0.03 -0.00 -0.04 1.68 0.33 1qvbB1 LYS 410 HE2 -1.27 -0.00 -0.04 -0.04 2.99 1.64 1qvbB1 LYS 410 HE3 -0.40 0.00 -0.02 -0.04 2.99 2.53 1qvbB1 ALA 411 H -0.04 0.48 -0.29 -0.55 8.40 8.01 1qvbB1 ALA 411 HA 0.03 -0.03 0.41 -0.75 4.34 4.00 1qvbB1 ALA 411 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1qvbB1 ALA 412 H -0.12 0.65 0.01 -0.55 8.40 8.40 1qvbB1 ALA 412 HA -0.12 0.24 0.50 -0.75 4.34 4.21 1qvbB1 ALA 412 HB3 -0.06 -0.00 0.14 -0.04 1.41 1.45 1qvbB1 ASN 413 H -0.71 0.90 -0.03 -0.55 8.53 8.15 1qvbB1 ASN 413 HA -0.56 0.01 0.41 -0.75 4.76 3.87 1qvbB1 ASN 413 HB2 -2.05 0.01 0.06 -0.04 2.88 0.86 1qvbB1 ASN 413 HB3 -0.80 0.09 0.09 -0.04 2.79 2.13 1qvbB1 ASN 413 HD21 0.00 -0.07 0.03 -0.04 7.03 6.94 1qvbB1 ASN 413 HD22 -0.87 0.05 0.03 -0.04 7.74 6.91 1qvbB1 GLU 414 H -0.24 0.34 -0.58 -0.55 8.60 7.58 1qvbB1 GLU 414 HA -0.11 0.08 0.71 -0.75 4.29 4.21 1qvbB1 GLU 414 HB2 -0.06 0.12 0.17 -0.04 2.09 2.27 1qvbB1 GLU 414 HB3 -0.04 -0.10 0.20 -0.04 1.99 2.01 1qvbB1 GLU 414 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 1qvbB1 GLU 414 HG3 -0.11 0.04 -0.06 -0.04 2.34 2.17 1qvbB1 GLY 415 H -0.17 0.59 -0.42 -0.55 8.43 7.89 1qvbB1 GLY 415 HA2 -0.11 -0.00 0.29 -0.51 4.01 3.68 1qvbB1 GLY 415 HA3 -0.09 0.05 0.60 -0.51 4.01 4.06 1qvbB1 ILE 416 H -0.17 0.39 -0.20 -0.55 8.25 7.73 1qvbB1 ILE 416 HA -0.63 0.09 0.44 -0.75 4.18 3.31 1qvbB1 ILE 416 HB -0.14 -0.01 -0.13 -0.04 1.89 1.57 1qvbB1 ILE 416 HG12 -0.12 -0.12 -0.10 -0.04 1.49 1.11 1qvbB1 ILE 416 HG13 -0.17 0.01 -0.03 -0.04 1.21 0.97 1qvbB1 ILE 416 HG23 -0.18 -0.04 -0.27 -0.04 0.93 0.40 1qvbB1 ILE 416 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.69 1qvbB1 PRO 417 HA -0.06 0.13 0.39 -0.51 4.44 4.40 1qvbB1 PRO 417 HB2 0.01 -0.07 0.20 -0.04 2.28 2.38 1qvbB1 PRO 417 HB3 -0.07 0.06 0.11 -0.04 2.02 2.09 1qvbB1 PRO 417 HG2 -0.10 -0.02 0.01 -0.04 2.03 1.88 1qvbB1 PRO 417 HG3 -0.02 0.09 -0.05 -0.04 2.03 2.01 1qvbB1 PRO 417 HD2 -1.44 -0.00 0.17 -0.04 3.68 2.37 1qvbB1 PRO 417 HD3 -0.66 0.27 0.24 -0.04 3.65 3.47 1qvbB1 VAL 418 H 0.01 0.62 0.09 -0.55 8.24 8.41 1qvbB1 VAL 418 HA 0.09 0.14 0.75 -0.75 4.13 4.35 1qvbB1 VAL 418 HB 0.18 0.06 0.14 -0.04 2.12 2.46 1qvbB1 VAL 418 HG13 0.17 -0.07 -0.10 -0.04 0.97 0.93 1qvbB1 VAL 418 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 1qvbB1 LYS 419 H 0.05 0.74 0.37 -0.55 8.42 9.02 1qvbB1 LYS 419 HA 0.08 0.15 0.60 -0.75 4.32 4.40 1qvbB1 LYS 419 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.76 1qvbB1 LYS 419 HB3 -0.10 -0.02 0.10 -0.04 1.79 1.72 1qvbB1 LYS 419 HG2 0.03 0.11 -0.07 -0.04 1.46 1.48 1qvbB1 LYS 419 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1qvbB1 LYS 419 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1qvbB1 LYS 419 HD3 0.06 0.04 -0.16 -0.04 1.68 1.58 1qvbB1 LYS 419 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1qvbB1 LYS 419 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1qvbB1 GLY 420 H -0.10 0.13 -0.11 -0.55 8.43 7.80 1qvbB1 GLY 420 HA2 -2.02 0.17 0.36 -0.51 4.01 2.01 1qvbB1 GLY 420 HA3 -0.55 0.04 0.43 -0.51 4.01 3.41 1qvbB1 TYR 421 H -0.29 0.78 0.25 -0.55 8.29 8.48 1qvbB1 TYR 421 HA 0.07 0.10 0.90 -0.75 4.56 4.87 1qvbB1 TYR 421 HB2 0.18 -0.01 -0.10 -0.04 3.06 3.10 1qvbB1 TYR 421 HB3 0.14 0.06 0.10 -0.04 2.98 3.24 1qvbB1 TYR 421 HD2 0.26 -0.02 -0.12 -0.04 7.15 7.24 1qvbB1 TYR 421 HE2 0.41 -0.04 -0.14 -0.04 6.85 7.04 1qvbB1 LEU 422 H -0.22 0.78 0.07 -0.55 8.37 8.45 1qvbB1 LEU 422 HA 0.04 0.13 0.48 -0.75 4.35 4.25 1qvbB1 LEU 422 HB2 -0.02 0.01 -0.11 -0.04 1.64 1.48 1qvbB1 LEU 422 HB3 -0.03 -0.10 -0.42 -0.04 1.64 1.05 1qvbB1 LEU 422 HG -0.06 -0.00 -0.49 -0.04 1.64 1.05 1qvbB1 LEU 422 HD13 -0.05 -0.03 -0.29 -0.04 0.93 0.53 1qvbB1 LEU 422 HD23 -0.07 0.03 -0.48 -0.04 0.89 0.34 1qvbB1 HIS 423 H 0.23 0.82 0.34 -0.55 8.41 9.26 1qvbB1 HIS 423 HA -0.01 0.16 0.54 -0.75 4.63 4.57 1qvbB1 HIS 423 HB2 0.38 0.04 0.12 -0.04 3.26 3.76 1qvbB1 HIS 423 HB3 0.02 -0.06 0.01 -0.04 3.20 3.13 1qvbB1 HIS 423 HD2 0.00 0.21 -0.19 -0.04 6.97 6.95 1qvbB1 HIS 423 HE1 0.35 -0.15 -0.01 -0.04 7.75 7.89 1qvbB1 TRP 424 H -0.20 0.54 0.07 -0.55 7.97 7.83 1qvbB1 TRP 424 HA 0.04 0.03 0.57 -0.75 4.62 4.50 1qvbB1 TRP 424 HB2 0.10 -0.11 -0.04 -0.04 3.23 3.14 1qvbB1 TRP 424 HB3 0.07 -0.04 -0.08 -0.04 3.23 3.15 1qvbB1 TRP 424 HD1 -0.37 -0.05 -0.20 -0.04 7.22 6.56 1qvbB1 TRP 424 HE1 -0.27 -0.05 -0.20 -0.04 10.20 9.64 1qvbB1 TRP 424 HE3 0.09 0.06 -0.10 -0.04 7.59 7.60 1qvbB1 TRP 424 HZ2 0.11 -0.03 -0.14 -0.04 7.44 7.33 1qvbB1 TRP 424 HZ3 0.10 0.03 -0.38 -0.04 7.13 6.84 1qvbB1 TRP 424 HH2 0.13 -0.14 -0.21 -0.04 7.19 6.93 1qvbB1 SER 425 H -0.49 0.24 0.33 -0.55 8.46 7.99 1qvbB1 SER 425 HA -0.47 0.01 0.49 -0.75 4.49 3.77 1qvbB1 SER 425 HB2 -0.50 0.14 -0.26 -0.04 3.95 3.29 1qvbB1 SER 425 HB3 -0.25 0.27 -0.02 -0.04 3.93 3.88 1qvbB1 LEU 426 H -0.74 0.12 0.13 -0.55 8.37 7.34 1qvbB1 LEU 426 HA -0.46 0.12 0.51 -0.75 4.35 3.78 1qvbB1 LEU 426 HB2 -1.83 0.06 0.04 -0.04 1.64 -0.13 1qvbB1 LEU 426 HB3 -0.90 -0.05 0.10 -0.04 1.64 0.75 1qvbB1 LEU 426 HG -0.28 -0.04 -0.21 -0.04 1.64 1.06 1qvbB1 LEU 426 HD13 -0.27 0.01 -0.05 -0.04 0.93 0.57 1qvbB1 LEU 426 HD23 -0.24 0.00 -0.05 -0.04 0.89 0.55 1qvbB1 THR 427 H -0.18 0.06 0.04 -0.55 8.28 7.65 1qvbB1 THR 427 HA -0.09 0.35 1.07 -0.75 4.39 4.97 1qvbB1 THR 427 HB -0.07 0.03 0.05 -0.04 4.32 4.29 1qvbB1 THR 427 HG23 -0.10 -0.01 -0.19 -0.04 1.22 0.88 1qvbB1 ASP 428 H -0.04 0.26 0.23 -0.55 8.40 8.31 1qvbB1 ASP 428 HA 0.10 -0.16 0.55 -0.75 4.63 4.37 1qvbB1 ASP 428 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 1qvbB1 ASP 428 HB3 0.29 0.11 0.20 -0.04 2.70 3.25 1qvbB1 ASN 429 H 0.14 0.20 0.25 -0.55 8.53 8.58 1qvbB1 ASN 429 HA 0.07 0.17 0.63 -0.75 4.76 4.87 1qvbB1 ASN 429 HB2 -0.91 0.15 0.15 -0.04 2.88 2.23 1qvbB1 ASN 429 HB3 -1.52 0.08 -0.18 -0.04 2.79 1.13 1qvbB1 ASN 429 HD21 0.16 -0.03 -0.15 -0.04 7.03 6.96 1qvbB1 ASN 429 HD22 -0.28 0.24 -0.21 -0.04 7.74 7.44 1qvbB1 TYR 430 H -0.21 0.55 0.28 -0.55 8.29 8.36 1qvbB1 TYR 430 HA -0.80 0.09 0.40 -0.75 4.56 3.50 1qvbB1 TYR 430 HB2 -0.49 0.08 0.09 -0.04 3.06 2.70 1qvbB1 TYR 430 HB3 -0.61 -0.10 0.24 -0.04 2.98 2.47 1qvbB1 TYR 430 HD2 -1.31 -0.05 -0.20 -0.04 7.15 5.55 1qvbB1 TYR 430 HE2 -0.09 -0.07 -0.38 -0.04 6.85 6.27 1qvbB1 GLU 431 H -0.45 0.71 0.15 -0.55 8.60 8.46 1qvbB1 GLU 431 HA -0.17 0.06 0.55 -0.75 4.29 3.97 1qvbB1 GLU 431 HB2 0.10 0.08 0.07 -0.04 2.09 2.30 1qvbB1 GLU 431 HB3 -0.10 0.14 0.13 -0.04 1.99 2.12 1qvbB1 GLU 431 HG2 0.25 -0.03 -0.02 -0.04 2.34 2.50 1qvbB1 GLU 431 HG3 0.33 -0.09 0.02 -0.04 2.34 2.56 1qvbB1 TRP 432 H -0.91 0.44 -0.17 -0.55 7.97 6.78 1qvbB1 TRP 432 HA -0.12 0.03 0.25 -0.75 4.62 4.02 1qvbB1 TRP 432 HB2 0.13 0.07 -0.05 -0.04 3.23 3.34 1qvbB1 TRP 432 HB3 -0.30 0.06 0.12 -0.04 3.23 3.07 1qvbB1 TRP 432 HD1 0.13 0.01 -0.18 -0.04 7.22 7.15 1qvbB1 TRP 432 HE1 -0.35 -0.00 -0.07 -0.04 10.20 9.73 1qvbB1 TRP 432 HE3 -3.11 0.04 -0.01 -0.04 7.59 4.47 1qvbB1 TRP 432 HZ2 -0.67 -0.02 -0.01 -0.04 7.44 6.70 1qvbB1 TRP 432 HZ3 -1.83 -0.10 0.02 -0.04 7.13 5.18 1qvbB1 TRP 432 HH2 -0.26 0.10 0.14 -0.04 7.19 7.14 1qvbB1 ALA 433 H 0.60 0.17 0.19 -0.55 8.40 8.81 1qvbB1 ALA 433 HA 0.37 0.00 0.55 -0.75 4.34 4.51 1qvbB1 ALA 433 HB3 0.45 0.13 0.19 -0.04 1.41 2.14 1qvbB1 GLN 434 H 0.17 0.37 -0.10 -0.55 8.47 8.35 1qvbB1 GLN 434 HA 0.01 0.15 0.51 -0.75 4.36 4.27 1qvbB1 GLN 434 HB2 0.17 -0.03 0.08 -0.04 2.15 2.33 1qvbB1 GLN 434 HB3 -0.04 0.12 0.05 -0.04 2.02 2.11 1qvbB1 GLN 434 HG2 -0.61 -0.07 -0.04 -0.04 2.40 1.63 1qvbB1 GLN 434 HG3 -0.24 -0.12 -0.03 -0.04 2.39 1.96 1qvbB1 GLN 434 HE21 0.11 0.06 -0.02 -0.04 6.97 7.07 1qvbB1 GLN 434 HE22 0.21 -0.03 -0.03 -0.04 7.69 7.80 1qvbB1 GLY 435 H -0.41 0.35 -0.63 -0.55 8.43 7.20 1qvbB1 GLY 435 HA2 -1.00 0.08 0.13 -0.51 4.01 2.70 1qvbB1 GLY 435 HA3 -0.33 0.01 0.40 -0.51 4.01 3.59 1qvbB1 PHE 436 H -0.19 0.15 0.13 -0.55 8.34 7.87 1qvbB1 PHE 436 HA -0.21 0.24 0.73 -0.75 4.62 4.62 1qvbB1 PHE 436 HB2 -0.18 0.01 0.05 -0.04 3.15 2.99 1qvbB1 PHE 436 HB3 -0.22 0.02 0.08 -0.04 3.06 2.89 1qvbB1 PHE 436 HD2 -0.48 0.05 -0.12 -0.04 7.28 6.69 1qvbB1 PHE 436 HE2 -0.36 -0.02 -0.16 -0.04 7.38 6.80 1qvbB1 PHE 436 HZ -0.28 -0.02 -0.46 -0.04 7.32 6.52 1qvbB1 ARG 437 H -0.07 0.25 -0.12 -0.55 8.46 7.96 1qvbB1 ARG 437 HA -0.01 0.06 0.38 -0.75 4.34 4.02 1qvbB1 ARG 437 HB2 -0.09 -0.02 0.12 -0.04 1.90 1.87 1qvbB1 ARG 437 HB3 -0.05 -0.01 0.10 -0.04 1.80 1.80 1qvbB1 ARG 437 HG2 -0.10 0.14 0.12 -0.04 1.67 1.79 1qvbB1 ARG 437 HG3 -0.17 -0.02 -0.12 -0.04 1.67 1.32 1qvbB1 ARG 437 HD2 -0.13 -0.04 -0.02 -0.04 3.22 2.99 1qvbB1 ARG 437 HD3 -0.07 -0.04 0.03 -0.04 3.22 3.09 1qvbB1 GLN 438 H -0.09 0.20 -0.69 -0.55 8.47 7.34 1qvbB1 GLN 438 HA -0.25 0.05 0.76 -0.75 4.36 4.17 1qvbB1 GLN 438 HB2 -0.27 0.07 -0.06 -0.04 2.15 1.85 1qvbB1 GLN 438 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 1qvbB1 GLN 438 HG2 -1.55 0.04 -0.08 -0.04 2.40 0.77 1qvbB1 GLN 438 HG3 -0.55 -0.14 -0.09 -0.04 2.39 1.57 1qvbB1 GLN 438 HE21 -0.41 0.32 -0.54 -0.04 6.97 6.30 1qvbB1 GLN 438 HE22 -0.52 -0.26 -0.27 -0.04 7.69 6.60 1qvbB1 LYS 439 H -0.13 0.10 0.05 -0.55 8.42 7.89 1qvbB1 LYS 439 HA 0.14 0.19 1.01 -0.75 4.32 4.90 1qvbB1 LYS 439 HB2 -0.04 -0.14 0.11 -0.04 1.87 1.77 1qvbB1 LYS 439 HB3 0.03 0.04 -0.02 -0.04 1.79 1.79 1qvbB1 LYS 439 HG2 0.05 0.01 0.05 -0.04 1.46 1.52 1qvbB1 LYS 439 HG3 0.15 0.05 0.02 -0.04 1.46 1.64 1qvbB1 LYS 439 HD2 0.04 0.06 -0.44 -0.04 1.69 1.31 1qvbB1 LYS 439 HD3 -0.01 -0.09 -0.03 -0.04 1.68 1.50 1qvbB1 LYS 439 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.95 1qvbB1 LYS 439 HE3 0.05 -0.06 0.01 -0.04 2.99 2.95 1qvbB1 PHE 440 H 0.38 0.17 0.11 -0.55 8.34 8.45 1qvbB1 PHE 440 HA 0.11 0.31 0.85 -0.75 4.62 5.12 1qvbB1 PHE 440 HB2 0.32 -0.00 -0.09 -0.04 3.15 3.33 1qvbB1 PHE 440 HB3 0.36 0.20 -0.00 -0.04 3.06 3.57 1qvbB1 PHE 440 HD2 0.30 0.03 -0.29 -0.04 7.28 7.28 1qvbB1 PHE 440 HE2 0.18 0.06 -0.24 -0.04 7.38 7.34 1qvbB1 PHE 440 HZ -0.21 0.02 -0.14 -0.04 7.32 6.95 1qvbB1 GLY 441 H 0.11 -0.14 -0.24 -0.55 8.43 7.62 1qvbB1 GLY 441 HA2 0.01 0.26 -0.15 -0.51 4.01 3.61 1qvbB1 GLY 441 HA3 0.00 -0.02 -0.11 -0.51 4.01 3.38 1qvbB1 LEU 442 H -0.06 0.40 0.10 -0.55 8.37 8.26 1qvbB1 LEU 442 HA 0.00 -0.01 0.57 -0.75 4.35 4.16 1qvbB1 LEU 442 HB2 -0.17 0.10 0.19 -0.04 1.64 1.72 1qvbB1 LEU 442 HB3 -0.10 -0.13 0.05 -0.04 1.64 1.42 1qvbB1 LEU 442 HG -0.07 0.19 0.02 -0.04 1.64 1.74 1qvbB1 LEU 442 HD13 -0.64 -0.00 -0.01 -0.04 0.93 0.23 1qvbB1 LEU 442 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 1qvbB1 VAL 443 H -0.07 0.46 0.22 -0.55 8.24 8.30 1qvbB1 VAL 443 HA -0.02 0.08 1.00 -0.75 4.13 4.44 1qvbB1 VAL 443 HB -0.10 -0.01 0.06 -0.04 2.12 2.04 1qvbB1 VAL 443 HG13 -0.06 0.01 -0.31 -0.04 0.97 0.57 1qvbB1 VAL 443 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 1qvbB1 MET 444 H 0.03 0.57 0.26 -0.55 8.47 8.78 1qvbB1 MET 444 HA -0.02 -0.02 0.59 -0.75 4.52 4.31 1qvbB1 MET 444 HB2 0.01 0.04 0.04 -0.04 2.15 2.20 1qvbB1 MET 444 HB3 0.07 0.01 0.08 -0.04 2.03 2.16 1qvbB1 MET 444 HG2 -0.03 -0.05 0.03 -0.04 2.63 2.55 1qvbB1 MET 444 HG3 -0.03 0.05 -0.02 -0.04 2.56 2.52 1qvbB1 MET 444 HE3 -0.07 0.01 -0.12 -0.04 2.10 1.89 1qvbB1 VAL 445 H -0.16 0.14 0.20 -0.55 8.24 7.87 1qvbB1 VAL 445 HA -0.18 0.43 1.05 -0.75 4.13 4.67 1qvbB1 VAL 445 HB -0.76 -0.08 0.06 -0.04 2.12 1.29 1qvbB1 VAL 445 HG13 -0.66 0.01 -0.45 -0.04 0.97 -0.17 1qvbB1 VAL 445 HG23 -0.17 0.02 -0.17 -0.04 0.95 0.58 1qvbB1 ASP 446 H -0.10 0.61 0.10 -0.55 8.40 8.46 1qvbB1 ASP 446 HA -0.11 0.10 0.62 -0.75 4.63 4.49 1qvbB1 ASP 446 HB2 0.15 0.10 0.09 -0.04 2.71 3.00 1qvbB1 ASP 446 HB3 0.03 -0.09 0.26 -0.04 2.70 2.86 1qvbB1 PHE 447 H -0.19 0.26 0.11 -0.55 8.34 7.97 1qvbB1 PHE 447 HA -0.15 0.15 0.25 -0.75 4.62 4.12 1qvbB1 PHE 447 HB2 -0.38 -0.11 0.06 -0.04 3.15 2.68 1qvbB1 PHE 447 HB3 -0.43 0.37 0.14 -0.04 3.06 3.10 1qvbB1 PHE 447 HD2 -0.30 0.08 -0.12 -0.04 7.28 6.90 1qvbB1 PHE 447 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 1qvbB1 PHE 447 HZ 0.02 -0.11 -0.42 -0.04 7.32 6.77 1qvbB1 LYS 448 H -0.01 -0.08 -0.47 -0.55 8.42 7.30 1qvbB1 LYS 448 HA 0.01 0.18 0.58 -0.75 4.32 4.34 1qvbB1 LYS 448 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 1qvbB1 LYS 448 HB3 -0.00 -0.09 0.07 -0.04 1.79 1.72 1qvbB1 LYS 448 HG2 0.00 0.04 -0.21 -0.04 1.46 1.25 1qvbB1 LYS 448 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1qvbB1 LYS 448 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1qvbB1 LYS 448 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1qvbB1 LYS 448 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1qvbB1 LYS 448 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1qvbB1 THR 449 H -0.02 -0.01 -0.02 -0.55 8.28 7.68 1qvbB1 THR 449 HA -0.01 0.22 0.72 -0.75 4.39 4.57 1qvbB1 THR 449 HB -0.01 0.04 0.09 -0.04 4.32 4.40 1qvbB1 THR 449 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1qvbB1 LYS 450 H -0.07 0.58 0.05 -0.55 8.42 8.43 1qvbB1 LYS 450 HA -0.12 0.03 0.16 -0.75 4.32 3.65 1qvbB1 LYS 450 HB2 -0.03 0.16 0.23 -0.04 1.87 2.19 1qvbB1 LYS 450 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 1qvbB1 LYS 450 HG2 -0.00 -0.03 -0.71 -0.04 1.46 0.68 1qvbB1 LYS 450 HG3 0.01 -0.06 -0.21 -0.04 1.46 1.16 1qvbB1 LYS 450 HD2 0.04 0.03 -0.16 -0.04 1.69 1.57 1qvbB1 LYS 450 HD3 -0.00 -0.11 -0.18 -0.04 1.68 1.35 1qvbB1 LYS 450 HE2 0.03 -0.03 -0.12 -0.04 2.99 2.84 1qvbB1 LYS 450 HE3 0.05 0.01 -0.14 -0.04 2.99 2.87 1qvbB1 LYS 451 H -0.08 -0.07 -0.28 -0.55 8.42 7.43 1qvbB1 LYS 451 HA -0.18 0.15 0.51 -0.75 4.32 4.04 1qvbB1 LYS 451 HB2 -0.12 -0.12 0.03 -0.04 1.87 1.62 1qvbB1 LYS 451 HB3 -0.50 0.08 -0.05 -0.04 1.79 1.27 1qvbB1 LYS 451 HG2 -0.11 0.06 -0.04 -0.04 1.46 1.33 1qvbB1 LYS 451 HG3 -0.06 0.02 -0.10 -0.04 1.46 1.27 1qvbB1 LYS 451 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.61 1qvbB1 LYS 451 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.54 1qvbB1 LYS 451 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1qvbB1 LYS 451 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1qvbB1 ARG 452 H -0.28 0.16 0.17 -0.55 8.46 7.95 1qvbB1 ARG 452 HA -0.20 0.28 0.93 -0.75 4.34 4.60 1qvbB1 ARG 452 HB2 -0.15 -0.02 0.08 -0.04 1.90 1.77 1qvbB1 ARG 452 HB3 -0.12 -0.01 -0.11 -0.04 1.80 1.53 1qvbB1 ARG 452 HG2 -0.07 -0.04 -0.09 -0.04 1.67 1.43 1qvbB1 ARG 452 HG3 -0.12 0.01 -0.14 -0.04 1.67 1.38 1qvbB1 ARG 452 HD2 -0.15 -0.23 0.04 -0.04 3.22 2.84 1qvbB1 ARG 452 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.03 1qvbB1 TYR 453 H -0.01 0.87 0.29 -0.55 8.29 8.89 1qvbB1 TYR 453 HA -0.04 0.14 0.90 -0.75 4.56 4.82 1qvbB1 TYR 453 HB2 -0.06 -0.07 0.05 -0.04 3.06 2.94 1qvbB1 TYR 453 HB3 -0.04 0.06 -0.03 -0.04 2.98 2.93 1qvbB1 TYR 453 HD2 -0.06 0.02 -0.12 -0.04 7.15 6.95 1qvbB1 TYR 453 HE2 -0.05 -0.04 -0.07 -0.04 6.85 6.64 1qvbB1 LEU 454 H 0.07 0.16 0.13 -0.55 8.37 8.19 1qvbB1 LEU 454 HA 0.02 0.07 0.66 -0.75 4.35 4.34 1qvbB1 LEU 454 HB2 0.04 -0.03 0.12 -0.04 1.64 1.73 1qvbB1 LEU 454 HB3 0.03 0.08 0.01 -0.04 1.64 1.72 1qvbB1 LEU 454 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 1qvbB1 LEU 454 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1qvbB1 LEU 454 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 1qvbB1 ARG 455 H 0.02 0.50 0.49 -0.55 8.46 8.92 1qvbB1 ARG 455 HA 0.02 0.17 0.73 -0.75 4.34 4.50 1qvbB1 ARG 455 HB2 0.02 0.22 0.21 -0.04 1.90 2.31 1qvbB1 ARG 455 HB3 0.02 -0.09 0.15 -0.04 1.80 1.84 1qvbB1 ARG 455 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1qvbB1 ARG 455 HG3 0.01 -0.07 -0.15 -0.04 1.67 1.42 1qvbB1 ARG 455 HD2 0.02 0.20 -0.11 -0.04 3.22 3.28 1qvbB1 ARG 455 HD3 0.01 -0.09 -0.05 -0.04 3.22 3.05 1qvbB1 PRO 456 HA 0.04 0.08 0.46 -0.51 4.44 4.50 1qvbB1 PRO 456 HB2 0.04 0.03 0.11 -0.04 2.28 2.42 1qvbB1 PRO 456 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1qvbB1 PRO 456 HG2 0.02 0.08 0.12 -0.04 2.03 2.21 1qvbB1 PRO 456 HG3 0.02 0.07 0.11 -0.04 2.03 2.18 1qvbB1 PRO 456 HD2 0.02 0.11 0.26 -0.04 3.68 4.02 1qvbB1 PRO 456 HD3 0.02 0.18 0.28 -0.04 3.65 4.08 1qvbB1 SER 457 H 0.04 0.14 -0.23 -0.55 8.46 7.87 1qvbB1 SER 457 HA 0.07 0.04 0.39 -0.75 4.49 4.24 1qvbB1 SER 457 HB2 0.06 0.06 -0.08 -0.04 3.95 3.96 1qvbB1 SER 457 HB3 0.06 -0.07 0.03 -0.04 3.93 3.91 1qvbB1 ALA 458 H 0.04 0.44 -0.25 -0.55 8.40 8.08 1qvbB1 ALA 458 HA 0.05 0.04 0.45 -0.75 4.34 4.12 1qvbB1 ALA 458 HB3 0.02 0.07 0.08 -0.04 1.41 1.54 1qvbB1 LEU 459 H 0.06 0.26 -0.15 -0.55 8.37 7.99 1qvbB1 LEU 459 HA 0.08 0.08 0.47 -0.75 4.35 4.22 1qvbB1 LEU 459 HB2 0.05 0.14 0.19 -0.04 1.64 1.98 1qvbB1 LEU 459 HB3 0.05 -0.02 0.05 -0.04 1.64 1.68 1qvbB1 LEU 459 HG 0.05 0.00 0.03 -0.04 1.64 1.68 1qvbB1 LEU 459 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1qvbB1 LEU 459 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1qvbB1 VAL 460 H 0.08 0.37 -0.09 -0.55 8.24 8.05 1qvbB1 VAL 460 HA 0.05 0.01 0.40 -0.75 4.13 3.83 1qvbB1 VAL 460 HB 0.08 0.11 0.18 -0.04 2.12 2.45 1qvbB1 VAL 460 HG13 0.04 0.01 -0.04 -0.04 0.97 0.93 1qvbB1 VAL 460 HG23 0.05 0.01 0.04 -0.04 0.95 1.00 1qvbB1 PHE 461 H 0.21 0.47 -0.23 -0.55 8.34 8.23 1qvbB1 PHE 461 HA 0.05 -0.02 0.39 -0.75 4.62 4.29 1qvbB1 PHE 461 HB2 -0.01 -0.04 0.13 -0.04 3.15 3.19 1qvbB1 PHE 461 HB3 0.03 0.19 0.21 -0.04 3.06 3.44 1qvbB1 PHE 461 HD2 0.07 0.05 -0.09 -0.04 7.28 7.27 1qvbB1 PHE 461 HE2 0.24 0.01 -0.11 -0.04 7.38 7.47 1qvbB1 PHE 461 HZ 0.21 -0.05 -0.05 -0.04 7.32 7.38 1qvbB1 ARG 462 H 0.20 0.43 -0.06 -0.55 8.46 8.48 1qvbB1 ARG 462 HA 0.10 0.46 0.54 -0.75 4.34 4.69 1qvbB1 ARG 462 HB2 0.14 -0.03 0.22 -0.04 1.90 2.20 1qvbB1 ARG 462 HB3 0.09 0.05 0.22 -0.04 1.80 2.11 1qvbB1 ARG 462 HG2 0.06 -0.07 -0.13 -0.04 1.67 1.49 1qvbB1 ARG 462 HG3 0.09 0.13 0.04 -0.04 1.67 1.89 1qvbB1 ARG 462 HD2 0.06 -0.04 -0.00 -0.04 3.22 3.20 1qvbB1 ARG 462 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 1qvbB1 GLU 463 H 0.04 0.43 -0.14 -0.55 8.60 8.38 1qvbB1 GLU 463 HA 0.03 -0.02 0.42 -0.75 4.29 3.97 1qvbB1 GLU 463 HB2 0.00 0.17 0.18 -0.04 2.09 2.41 1qvbB1 GLU 463 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1qvbB1 GLU 463 HG2 0.04 0.22 0.08 -0.04 2.34 2.64 1qvbB1 GLU 463 HG3 0.02 -0.09 0.01 -0.04 2.34 2.24 1qvbB1 ILE 464 H -0.06 0.43 -0.13 -0.55 8.25 7.95 1qvbB1 ILE 464 HA -0.04 0.25 0.58 -0.75 4.18 4.22 1qvbB1 ILE 464 HB -0.22 0.09 0.19 -0.04 1.89 1.91 1qvbB1 ILE 464 HG12 -0.06 0.01 0.05 -0.04 1.49 1.45 1qvbB1 ILE 464 HG13 -0.04 0.12 0.10 -0.04 1.21 1.35 1qvbB1 ILE 464 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 1qvbB1 ILE 464 HD13 -0.00 -0.05 -0.11 -0.04 0.88 0.67 1qvbB1 ALA 465 H -0.26 0.71 0.07 -0.55 8.40 8.38 1qvbB1 ALA 465 HA -0.05 -0.02 0.47 -0.75 4.34 3.98 1qvbB1 ALA 465 HB3 -0.18 0.07 0.14 -0.04 1.41 1.40 1qvbB1 THR 466 H 0.01 0.75 -0.03 -0.55 8.28 8.45 1qvbB1 THR 466 HA 0.04 0.05 0.47 -0.75 4.39 4.19 1qvbB1 THR 466 HB 0.05 0.06 0.17 -0.04 4.32 4.55 1qvbB1 THR 466 HG23 0.03 -0.04 -0.11 -0.04 1.22 1.06 1qvbB1 HIS 467 H 0.12 0.52 -0.14 -0.55 8.41 8.37 1qvbB1 HIS 467 HA -0.00 0.01 0.54 -0.75 4.63 4.42 1qvbB1 HIS 467 HB2 -0.02 -0.08 0.10 -0.04 3.26 3.22 1qvbB1 HIS 467 HB3 -0.03 0.19 0.07 -0.04 3.20 3.38 1qvbB1 HIS 467 HD2 -0.04 -0.09 -0.01 -0.04 6.97 6.79 1qvbB1 HIS 467 HE1 -0.12 0.05 -0.22 -0.04 7.75 7.42 1qvbB1 ASN 468 H 0.12 0.25 -0.60 -0.55 8.53 7.75 1qvbB1 ASN 468 HA 0.20 0.04 0.36 -0.75 4.76 4.60 1qvbB1 ASN 468 HB2 0.11 0.06 -0.04 -0.04 2.88 2.96 1qvbB1 ASN 468 HB3 0.11 0.06 0.10 -0.04 2.79 3.02 1qvbB1 ASN 468 HD21 0.22 0.27 -0.03 -0.04 7.03 7.45 1qvbB1 ASN 468 HD22 0.12 -0.12 0.02 -0.04 7.74 7.73 1qvbB1 GLY 469 H 0.15 0.55 -0.01 -0.55 8.43 8.58 1qvbB1 GLY 469 HA2 0.02 -0.07 0.24 -0.51 4.01 3.69 1qvbB1 GLY 469 HA3 -0.03 0.24 0.58 -0.51 4.01 4.28 1qvbB1 ILE 470 H -0.39 0.50 0.13 -0.55 8.25 7.93 1qvbB1 ILE 470 HA -0.22 0.16 0.87 -0.75 4.18 4.24 1qvbB1 ILE 470 HB -0.35 -0.01 0.13 -0.04 1.89 1.62 1qvbB1 ILE 470 HG12 -0.07 0.02 -0.16 -0.04 1.49 1.23 1qvbB1 ILE 470 HG13 -0.14 -0.02 -0.19 -0.04 1.21 0.82 1qvbB1 ILE 470 HG23 -0.19 0.00 -0.22 -0.04 0.93 0.48 1qvbB1 ILE 470 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 1qvbB1 PRO 471 HA -0.52 0.11 0.39 -0.51 4.44 3.92 1qvbB1 PRO 471 HB2 -0.10 -0.16 -0.01 -0.04 2.28 1.97 1qvbB1 PRO 471 HB3 -0.19 0.15 0.06 -0.04 2.02 2.00 1qvbB1 PRO 471 HG2 -0.13 -0.15 -0.04 -0.04 2.03 1.67 1qvbB1 PRO 471 HG3 -0.09 0.08 -0.03 -0.04 2.03 1.95 1qvbB1 PRO 471 HD2 -0.20 0.11 0.17 -0.04 3.68 3.72 1qvbB1 PRO 471 HD3 -0.38 0.30 -0.04 -0.04 3.65 3.49 1qvbB1 ASP 472 H -0.12 0.20 0.17 -0.55 8.40 8.10 1qvbB1 ASP 472 HA -0.14 0.13 0.42 -0.75 4.63 4.29 1qvbB1 ASP 472 HB2 -0.05 -0.05 0.11 -0.04 2.71 2.68 1qvbB1 ASP 472 HB3 -0.07 0.01 0.06 -0.04 2.70 2.66 1qvbB1 GLU 473 H -0.06 0.10 -0.21 -0.55 8.60 7.89 1qvbB1 GLU 473 HA -0.02 0.06 0.35 -0.75 4.29 3.92 1qvbB1 GLU 473 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 1qvbB1 GLU 473 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.00 1qvbB1 GLU 473 HG2 -0.04 -0.14 -0.04 -0.04 2.34 2.07 1qvbB1 GLU 473 HG3 -0.03 0.08 -0.16 -0.04 2.34 2.20 1qvbB1 LEU 474 H -0.07 0.61 -0.72 -0.55 8.37 7.65 1qvbB1 LEU 474 HA 0.12 0.14 0.89 -0.75 4.35 4.74 1qvbB1 LEU 474 HB2 -0.09 0.16 -0.04 -0.04 1.64 1.62 1qvbB1 LEU 474 HB3 -0.07 -0.06 0.10 -0.04 1.64 1.57 1qvbB1 LEU 474 HG -0.01 -0.09 -0.34 -0.04 1.64 1.16 1qvbB1 LEU 474 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 1qvbB1 LEU 474 HD23 0.05 0.02 -0.00 -0.04 0.89 0.92 1qvbB1 GLN 475 H -0.05 0.56 0.00 -0.55 8.47 8.43 1qvbB1 GLN 475 HA -0.19 0.09 0.31 -0.75 4.36 3.81 1qvbB1 GLN 475 HB2 -0.07 0.00 0.09 -0.04 2.15 2.13 1qvbB1 GLN 475 HB3 -0.16 -0.04 0.07 -0.04 2.02 1.84 1qvbB1 GLN 475 HG2 -0.13 0.05 0.31 -0.04 2.40 2.58 1qvbB1 GLN 475 HG3 -0.14 -0.07 0.11 -0.04 2.39 2.25 1qvbB1 GLN 475 HE21 -0.37 0.10 -0.01 -0.04 6.97 6.66 1qvbB1 GLN 475 HE22 -0.23 -0.17 -0.10 -0.04 7.69 7.15 1qvbB1 HIS 476 H 0.23 0.14 -0.43 -0.55 8.41 7.79 1qvbB1 HIS 476 HA -0.09 0.09 0.40 -0.75 4.63 4.27 1qvbB1 HIS 476 HB2 -0.04 -0.01 0.08 -0.04 3.26 3.25 1qvbB1 HIS 476 HB3 -0.05 0.01 0.04 -0.04 3.20 3.15 1qvbB1 HIS 476 HD2 -0.01 -0.03 -0.11 -0.04 6.97 6.77 1qvbB1 HIS 476 HE1 -0.02 0.06 0.04 -0.04 7.75 7.78 1qvbB1 LEU 477 H -0.44 0.53 -0.34 -0.55 8.37 7.58 1qvbB1 LEU 477 HA -0.25 0.11 0.68 -0.75 4.35 4.14 1qvbB1 LEU 477 HB2 -0.26 0.20 0.07 -0.04 1.64 1.61 1qvbB1 LEU 477 HB3 -0.15 -0.05 0.16 -0.04 1.64 1.56 1qvbB1 LEU 477 HG -1.29 -0.05 -0.08 -0.04 1.64 0.19 1qvbB1 LEU 477 HD13 -0.10 0.00 -0.08 -0.04 0.93 0.71 1qvbB1 LEU 477 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.65 1qvbB1 THR 478 H -0.20 0.40 -0.49 -0.55 8.28 7.44 1qvbB1 THR 478 HA -0.12 0.09 0.37 -0.75 4.39 3.98 1qvbB1 THR 478 HB -0.67 -0.05 0.13 -0.04 4.32 3.69 1qvbB1 THR 478 HG23 -0.39 0.03 -0.01 -0.04 1.22 0.81 1qvbB1 LEU 479 H -0.10 0.08 -0.62 -0.55 8.37 7.18 1qvbB1 LEU 479 HA -0.05 0.12 0.63 -0.75 4.35 4.30 1qvbB1 LEU 479 HB2 -0.02 0.06 0.24 -0.04 1.64 1.87 1qvbB1 LEU 479 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1qvbB1 LEU 479 HG -0.06 0.06 0.01 -0.04 1.64 1.61 1qvbB1 LEU 479 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1qvbB1 LEU 479 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 1qvbB1 ILE 480 H 0.01 0.17 0.13 -0.55 8.25 8.00 1qvbB1 ILE 480 HA 0.05 0.16 0.65 -0.75 4.18 4.28 1qvbB1 ILE 480 HB 0.05 0.03 0.02 -0.04 1.89 1.95 1qvbB1 ILE 480 HG12 0.05 0.14 -0.14 -0.04 1.49 1.49 1qvbB1 ILE 480 HG13 0.03 -0.15 -0.55 -0.04 1.21 0.49 1qvbB1 ILE 480 HG23 0.08 -0.21 0.19 -0.04 0.93 0.96 1qvbB1 ILE 480 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 1qvbB1 GLN 481 H 0.08 0.24 0.11 -0.55 8.47 8.35 1qvbB1 GLN 481 HA 0.06 0.23 0.67 -0.75 4.36 4.57 1qvbB1 GLN 481 HB2 0.12 -0.03 0.04 -0.04 2.15 2.24 1qvbB1 GLN 481 HB3 0.09 0.04 0.12 -0.04 2.02 2.22 1qvbB1 GLN 481 HG2 0.09 0.07 -0.26 -0.04 2.40 2.26 1qvbB1 GLN 481 HG3 0.13 -0.06 0.05 -0.04 2.39 2.46 1qvbB1 GLN 481 HE21 0.05 -0.02 0.06 -0.04 6.97 7.03 1qvbB1 GLN 481 HE22 0.05 0.11 0.09 -0.04 7.69 7.90