============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. HIS 10 0.900 59.097 86.006 24.400 -99.200 -91.000 PHE 17 1.000 72.499 67.421 28.232 -99.200 -91.000 PHE 23 1.000 76.500 61.317 15.611 -99.200 -91.000 PHE 30 1.000 66.593 73.013 25.135 -99.200 -91.000 PHE 35 1.000 54.991 79.403 17.022 -99.200 -91.000 PHE 45 1.000 38.012 81.631 13.765 -99.200 -91.000 TRP 54 1.040 59.869 81.041 30.533 -99.200 -91.000 TRP6 54 1.020 59.285 81.173 28.224 -99.200 -91.000 PHE 56 1.000 60.422 82.018 39.823 -99.200 -91.000 TYR 63 0.840 57.459 64.060 22.341 -99.200 -91.000 PHE 81 1.000 53.370 61.284 6.099 -99.200 -91.000 TYR 98 0.840 52.773 75.120 23.459 -99.200 -91.000 TYR 102 0.840 64.365 67.058 18.451 -99.200 -91.000 TRP 118 1.040 59.238 68.834 9.399 -99.200 -91.000 TRP6 118 1.020 59.468 68.046 7.193 -99.200 -91.000 HIS 120 0.900 52.583 69.730 11.159 -99.200 -91.000 TYR 132 0.840 57.156 65.073 10.427 -99.200 -91.000 HIS 140 0.900 73.640 60.155 11.512 -99.200 -91.000 TYR 150 0.840 51.045 74.384 9.737 -99.200 -91.000 TRP 155 1.040 40.208 75.755 16.107 -99.200 -91.000 TRP6 155 1.020 39.404 73.586 15.719 -99.200 -91.000 PHE 157 1.000 45.786 77.048 7.048 -99.200 -91.000 PHE 158 1.000 35.569 80.953 8.746 -99.200 -91.000 HIS 164 0.900 34.461 92.427 8.362 -99.200 -91.000 TRP 169 1.040 42.911 82.906 10.380 -99.200 -91.000 TRP6 169 1.020 43.238 85.243 10.406 -99.200 -91.000 HIS 171 0.900 50.105 79.121 4.463 -99.200 -91.000 TRP 180 1.040 60.432 81.852 19.919 -99.200 -91.000 TRP6 180 1.020 62.194 80.310 20.284 -99.200 -91.000 PHE 188 1.000 66.939 76.945 22.501 -99.200 -91.000 PHE 198 1.000 63.708 70.351 6.569 -99.200 -91.000 PHE 220 1.000 62.378 82.078 3.343 -99.200 -91.000 HIS 221 0.900 69.190 83.524 6.270 -99.200 -91.000 HIS 264 0.900 31.097 88.339 18.442 -99.200 -91.000 PHE 283 1.000 36.919 70.671 5.749 -99.200 -91.000 PHE 321 1.000 60.405 88.501 -3.203 -99.200 -91.000 HIS 322 0.900 66.095 88.165 0.411 -99.200 -91.000 TYR 326 0.840 61.454 76.786 -3.758 -99.200 -91.000 PHE 335 1.000 46.323 59.907 -6.115 -99.200 -91.000 TRP 337 1.040 48.791 51.699 -0.120 -99.200 -91.000 TRP6 337 1.020 49.413 52.199 2.139 -99.200 -91.000 TYR 345 0.840 41.093 58.364 -6.193 -99.200 -91.000 TRP 362 1.040 32.942 64.670 -13.801 -99.200 -91.000 TRP6 362 1.020 33.700 66.882 -13.966 -99.200 -91.000 TYR 365 0.840 36.920 70.840 -11.072 -99.200 -91.000 TYR 382 0.840 49.719 60.923 -18.241 -99.200 -91.000 PHE 396 1.000 42.612 57.831 -12.672 -99.200 -91.000 PHE 405 1.000 51.870 65.665 -4.895 -99.200 -91.000 HIS 416 0.900 63.986 79.895 -6.844 -99.200 -91.000 TYR 424 0.840 71.526 73.242 -6.680 -99.200 -91.000 TYR 426 0.840 63.733 65.578 -3.815 -99.200 -91.000 PHE 428 1.000 63.382 58.732 -1.586 -99.200 -91.000 TYR 430 0.840 65.322 52.779 -0.581 -99.200 -91.000 PHE 434 1.000 62.643 52.227 8.236 -99.200 -91.000 HIS 447 0.900 52.590 62.756 -0.382 -99.200 -91.000 PHE 452 1.000 59.275 56.565 6.576 -99.200 -91.000 PHE 455 1.000 62.370 65.111 9.507 -99.200 -91.000 PHE 459 1.000 71.284 56.718 10.616 -99.200 -91.000 PHE 478 1.000 73.251 64.757 -2.294 -99.200 -91.000 TRP 479 1.040 66.723 67.565 2.900 -99.200 -91.000 TRP6 479 1.020 66.702 66.491 0.810 -99.200 -91.000 PHE 482 1.000 69.180 74.080 -0.701 -99.200 -91.000 HIS 495 0.900 78.290 68.529 -9.703 -99.200 -91.000 TRP 496 1.040 70.882 68.050 -6.910 -99.200 -91.000 TRP6 496 1.020 69.833 67.382 -4.904 -99.200 -91.000 TYR 499 0.840 64.841 72.388 -13.434 -99.200 -91.000 TYR 505 0.840 65.730 64.858 -12.925 -99.200 -91.000 PHE 525 1.000 49.247 66.212 -22.666 -99.200 -91.000 TRP 526 1.040 49.671 67.149 -17.474 -99.200 -91.000 TRP6 526 1.020 47.413 66.481 -17.323 -99.200 -91.000 PHE 530 1.000 45.233 72.583 -16.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yajH1 SER 21 HA 0.02 -0.03 0.12 -0.75 4.49 3.85 1yajH1 SER 21 HB2 -0.03 0.03 0.05 -0.04 3.95 3.95 1yajH1 SER 21 HB3 0.01 0.02 0.05 -0.04 3.93 3.96 1yajH1 SER 22 H 0.09 0.12 0.05 -0.55 8.46 8.18 1yajH1 SER 22 HA 0.07 0.21 0.72 -0.75 4.49 4.74 1yajH1 SER 22 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1yajH1 SER 22 HB3 0.09 -0.01 0.16 -0.04 3.93 4.13 1yajH1 PRO 23 HA -0.05 0.04 0.11 -0.51 4.44 4.02 1yajH1 PRO 23 HB2 -0.04 -0.05 0.04 -0.04 2.28 2.19 1yajH1 PRO 23 HB3 -0.09 0.21 0.14 -0.04 2.02 2.24 1yajH1 PRO 23 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.02 1yajH1 PRO 23 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1yajH1 PRO 23 HD2 0.03 0.01 0.15 -0.04 3.68 3.84 1yajH1 PRO 23 HD3 0.06 0.40 0.28 -0.04 3.65 4.35 1yajH1 PRO 24 HA -0.14 0.14 0.16 -0.51 4.44 4.10 1yajH1 PRO 24 HB2 -0.55 -0.02 -0.08 -0.04 2.28 1.59 1yajH1 PRO 24 HB3 -0.20 0.14 -0.09 -0.04 2.02 1.83 1yajH1 PRO 24 HG2 -1.10 0.27 -0.25 -0.04 2.03 0.91 1yajH1 PRO 24 HG3 -1.99 0.08 -0.09 -0.04 2.03 -0.01 1yajH1 PRO 24 HD2 -0.56 0.31 -0.56 -0.04 3.68 2.82 1yajH1 PRO 24 HD3 -0.91 0.10 -0.13 -0.04 3.65 2.67 1yajH1 VAL 25 H 0.04 0.22 0.01 -0.55 8.24 7.95 1yajH1 VAL 25 HA 0.11 0.49 1.18 -0.75 4.13 5.16 1yajH1 VAL 25 HB 0.04 0.00 0.11 -0.04 2.12 2.24 1yajH1 VAL 25 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 1yajH1 VAL 25 HG23 0.03 -0.04 -0.24 -0.04 0.95 0.66 1yajH1 VAL 26 H 0.12 0.59 0.25 -0.55 8.24 8.65 1yajH1 VAL 26 HA -0.12 0.21 0.94 -0.75 4.13 4.40 1yajH1 VAL 26 HB -0.61 -0.05 -0.01 -0.04 2.12 1.41 1yajH1 VAL 26 HG13 -0.83 0.03 -0.24 -0.04 0.97 -0.12 1yajH1 VAL 26 HG23 -0.46 -0.01 -0.14 -0.04 0.95 0.31 1yajH1 ASP 27 H -0.11 0.25 0.16 -0.55 8.40 8.16 1yajH1 ASP 27 HA 0.02 0.04 0.75 -0.75 4.63 4.69 1yajH1 ASP 27 HB2 -0.01 -0.03 0.00 -0.04 2.71 2.63 1yajH1 ASP 27 HB3 -0.05 0.02 0.16 -0.04 2.70 2.79 1yajH1 THR 28 H 0.04 0.29 -0.03 -0.55 8.28 8.03 1yajH1 THR 28 HA -0.08 0.27 0.96 -0.75 4.39 4.80 1yajH1 THR 28 HB -0.04 -0.02 0.13 -0.04 4.32 4.35 1yajH1 THR 28 HG23 0.38 0.04 -0.20 -0.04 1.22 1.39 1yajH1 VAL 29 H -0.25 0.25 0.18 -0.55 8.24 7.87 1yajH1 VAL 29 HA -0.22 0.06 0.41 -0.75 4.13 3.62 1yajH1 VAL 29 HB -0.55 -0.05 0.12 -0.04 2.12 1.61 1yajH1 VAL 29 HG13 -0.40 0.00 -0.08 -0.04 0.97 0.46 1yajH1 VAL 29 HG23 -0.27 0.02 0.17 -0.04 0.95 0.83 1yajH1 HIS 30 H -0.24 0.03 -0.22 -0.55 8.41 7.43 1yajH1 HIS 30 HA -0.38 0.17 0.64 -0.75 4.63 4.30 1yajH1 HIS 30 HB2 -0.41 0.02 -0.02 -0.04 3.26 2.81 1yajH1 HIS 30 HB3 -0.74 -0.03 0.01 -0.04 3.20 2.39 1yajH1 HIS 30 HD2 0.33 0.02 -0.04 -0.04 6.97 7.23 1yajH1 HIS 30 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 1yajH1 GLY 31 H -0.36 0.24 -0.31 -0.55 8.43 7.45 1yajH1 GLY 31 HA2 -0.39 0.03 0.33 -0.51 4.01 3.48 1yajH1 GLY 31 HA3 -1.63 0.18 0.86 -0.51 4.01 2.91 1yajH1 LYS 32 H 0.13 0.21 0.15 -0.55 8.42 8.35 1yajH1 LYS 32 HA 0.19 0.09 0.52 -0.75 4.32 4.36 1yajH1 LYS 32 HB2 0.25 0.03 -0.01 -0.04 1.87 2.10 1yajH1 LYS 32 HB3 0.18 -0.02 -0.08 -0.04 1.79 1.82 1yajH1 LYS 32 HG2 0.07 -0.01 0.01 -0.04 1.46 1.48 1yajH1 LYS 32 HG3 0.11 0.01 -0.07 -0.04 1.46 1.46 1yajH1 LYS 32 HD2 0.09 -0.05 -0.12 -0.04 1.69 1.56 1yajH1 LYS 32 HD3 0.07 0.04 -0.22 -0.04 1.68 1.54 1yajH1 LYS 32 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 1yajH1 LYS 32 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.92 1yajH1 VAL 33 H 0.22 0.85 0.42 -0.55 8.24 9.17 1yajH1 VAL 33 HA 0.26 0.14 1.09 -0.75 4.13 4.86 1yajH1 VAL 33 HB 0.28 -0.01 0.12 -0.04 2.12 2.46 1yajH1 VAL 33 HG13 0.44 -0.01 -0.14 -0.04 0.97 1.22 1yajH1 VAL 33 HG23 0.57 0.05 -0.12 -0.04 0.95 1.41 1yajH1 LEU 34 H 0.12 0.74 0.33 -0.55 8.37 9.01 1yajH1 LEU 34 HA 0.08 0.28 1.04 -0.75 4.35 4.99 1yajH1 LEU 34 HB2 0.05 -0.07 -0.16 -0.04 1.64 1.42 1yajH1 LEU 34 HB3 0.00 -0.11 0.07 -0.04 1.64 1.56 1yajH1 LEU 34 HG -0.01 -0.06 -0.06 -0.04 1.64 1.47 1yajH1 LEU 34 HD13 -0.08 0.03 -0.21 -0.04 0.93 0.63 1yajH1 LEU 34 HD23 -0.02 0.03 0.08 -0.04 0.89 0.94 1yajH1 GLY 35 H -0.18 0.59 0.34 -0.55 8.43 8.64 1yajH1 GLY 35 HA2 -0.35 0.28 0.96 -0.51 4.01 4.39 1yajH1 GLY 35 HA3 -1.13 0.06 0.34 -0.51 4.01 2.77 1yajH1 LYS 36 H -0.48 0.62 0.38 -0.55 8.42 8.38 1yajH1 LYS 36 HA -0.24 0.12 1.01 -0.75 4.32 4.45 1yajH1 LYS 36 HB2 -0.08 0.02 0.14 -0.04 1.87 1.91 1yajH1 LYS 36 HB3 -0.13 0.00 0.02 -0.04 1.79 1.64 1yajH1 LYS 36 HG2 -0.24 0.11 0.15 -0.04 1.46 1.45 1yajH1 LYS 36 HG3 -0.13 -0.03 -0.09 -0.04 1.46 1.17 1yajH1 LYS 36 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.56 1yajH1 LYS 36 HD3 -0.16 0.04 0.01 -0.04 1.68 1.53 1yajH1 LYS 36 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1yajH1 LYS 36 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.90 1yajH1 PHE 37 H 0.03 0.15 0.19 -0.55 8.34 8.16 1yajH1 PHE 37 HA -0.04 0.27 1.00 -0.75 4.62 5.09 1yajH1 PHE 37 HB2 -0.02 -0.05 0.08 -0.04 3.15 3.12 1yajH1 PHE 37 HB3 -0.00 0.04 -0.10 -0.04 3.06 2.95 1yajH1 PHE 37 HD2 -0.01 0.08 -0.20 -0.04 7.28 7.12 1yajH1 PHE 37 HE2 0.02 0.14 -0.10 -0.04 7.38 7.40 1yajH1 PHE 37 HZ 0.02 -0.06 -0.01 -0.04 7.32 7.23 1yajH1 VAL 38 H 0.24 0.72 0.29 -0.55 8.24 8.94 1yajH1 VAL 38 HA 0.10 0.12 0.78 -0.75 4.13 4.37 1yajH1 VAL 38 HB 0.12 0.03 0.01 -0.04 2.12 2.24 1yajH1 VAL 38 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.87 1yajH1 VAL 38 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.74 1yajH1 SER 39 H 0.07 0.22 0.16 -0.55 8.46 8.36 1yajH1 SER 39 HA 0.06 0.15 1.00 -0.75 4.49 4.95 1yajH1 SER 39 HB2 0.04 -0.02 -0.08 -0.04 3.95 3.85 1yajH1 SER 39 HB3 0.03 0.14 0.02 -0.04 3.93 4.08 1yajH1 LEU 40 H 0.09 0.26 0.11 -0.55 8.37 8.28 1yajH1 LEU 40 HA 0.09 0.15 0.85 -0.75 4.35 4.69 1yajH1 LEU 40 HB2 0.04 -0.03 -0.08 -0.04 1.64 1.53 1yajH1 LEU 40 HB3 0.20 0.03 -0.05 -0.04 1.64 1.78 1yajH1 LEU 40 HG 0.15 0.07 -0.14 -0.04 1.64 1.68 1yajH1 LEU 40 HD13 0.10 0.02 -0.02 -0.04 0.93 0.99 1yajH1 LEU 40 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 1yajH1 GLU 41 H 0.09 0.17 0.11 -0.55 8.60 8.43 1yajH1 GLU 41 HA 0.04 -0.01 0.35 -0.75 4.29 3.91 1yajH1 GLU 41 HB2 0.06 0.01 0.14 -0.04 2.09 2.25 1yajH1 GLU 41 HB3 0.08 0.04 0.19 -0.04 1.99 2.26 1yajH1 GLU 41 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.32 1yajH1 GLU 41 HG3 0.02 0.03 -0.21 -0.04 2.34 2.13 1yajH1 GLY 42 H -0.03 0.06 0.26 -0.55 8.43 8.17 1yajH1 GLY 42 HA2 -0.20 -0.06 0.29 -0.51 4.01 3.53 1yajH1 GLY 42 HA3 -0.33 0.24 0.97 -0.51 4.01 4.38 1yajH1 PHE 43 H 0.04 0.31 0.16 -0.55 8.34 8.29 1yajH1 PHE 43 HA -0.04 0.08 0.72 -0.75 4.62 4.63 1yajH1 PHE 43 HB2 -0.06 -0.03 0.02 -0.04 3.15 3.04 1yajH1 PHE 43 HB3 -0.05 0.06 -0.02 -0.04 3.06 3.01 1yajH1 PHE 43 HD2 -0.11 -0.05 -0.17 -0.04 7.28 6.91 1yajH1 PHE 43 HE2 -0.43 0.01 -0.13 -0.04 7.38 6.79 1yajH1 PHE 43 HZ -0.60 -0.02 -0.14 -0.04 7.32 6.51 1yajH1 ALA 44 H 0.07 0.14 0.09 -0.55 8.40 8.15 1yajH1 ALA 44 HA 0.02 0.04 0.42 -0.75 4.34 4.07 1yajH1 ALA 44 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 1yajH1 GLN 45 H 0.06 0.04 -0.02 -0.55 8.47 8.01 1yajH1 GLN 45 HA -0.01 0.07 0.48 -0.75 4.36 4.15 1yajH1 GLN 45 HB2 0.03 -0.10 0.11 -0.04 2.15 2.15 1yajH1 GLN 45 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1yajH1 GLN 45 HG2 0.04 -0.06 -0.02 -0.04 2.40 2.32 1yajH1 GLN 45 HG3 0.05 0.23 -0.25 -0.04 2.39 2.37 1yajH1 GLN 45 HE21 -0.03 -0.12 0.02 -0.04 6.97 6.79 1yajH1 GLN 45 HE22 0.06 0.27 -0.06 -0.04 7.69 7.92 1yajH1 PRO 46 HA 0.04 -0.01 0.59 -0.51 4.44 4.55 1yajH1 PRO 46 HB2 0.02 0.00 -0.10 -0.04 2.28 2.16 1yajH1 PRO 46 HB3 -0.06 -0.04 0.00 -0.04 2.02 1.88 1yajH1 PRO 46 HG2 -0.32 -0.02 0.05 -0.04 2.03 1.69 1yajH1 PRO 46 HG3 -0.45 -0.02 0.04 -0.04 2.03 1.56 1yajH1 PRO 46 HD2 -0.09 -0.04 0.25 -0.04 3.68 3.76 1yajH1 PRO 46 HD3 -0.09 0.32 0.32 -0.04 3.65 4.16 1yajH1 VAL 47 H 0.10 0.29 0.35 -0.55 8.24 8.42 1yajH1 VAL 47 HA 0.13 0.23 0.57 -0.75 4.13 4.30 1yajH1 VAL 47 HB 0.11 -0.09 0.05 -0.04 2.12 2.15 1yajH1 VAL 47 HG13 0.18 -0.01 -0.42 -0.04 0.97 0.68 1yajH1 VAL 47 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 1yajH1 ALA 48 H 0.20 0.58 0.27 -0.55 8.40 8.91 1yajH1 ALA 48 HA -0.10 0.14 0.85 -0.75 4.34 4.48 1yajH1 ALA 48 HB3 0.14 -0.00 0.11 -0.04 1.41 1.61 1yajH1 ILE 49 H -0.22 0.52 0.31 -0.55 8.25 8.31 1yajH1 ILE 49 HA -0.12 0.31 1.00 -0.75 4.18 4.62 1yajH1 ILE 49 HB -0.12 -0.03 0.06 -0.04 1.89 1.75 1yajH1 ILE 49 HG12 0.30 0.01 -0.18 -0.04 1.49 1.58 1yajH1 ILE 49 HG13 0.11 0.09 -0.21 -0.04 1.21 1.15 1yajH1 ILE 49 HG23 -0.30 -0.01 -0.19 -0.04 0.93 0.39 1yajH1 ILE 49 HD13 0.29 -0.02 -0.11 -0.04 0.88 1.00 1yajH1 PHE 50 H 0.00 0.63 0.33 -0.55 8.34 8.76 1yajH1 PHE 50 HA -0.09 0.26 1.13 -0.75 4.62 5.17 1yajH1 PHE 50 HB2 -0.01 -0.11 0.17 -0.04 3.15 3.16 1yajH1 PHE 50 HB3 0.06 0.06 -0.02 -0.04 3.06 3.12 1yajH1 PHE 50 HD2 0.14 0.08 -0.23 -0.04 7.28 7.23 1yajH1 PHE 50 HE2 0.06 0.06 -0.27 -0.04 7.38 7.20 1yajH1 PHE 50 HZ -0.09 -0.08 -0.23 -0.04 7.32 6.88 1yajH1 LEU 51 H -0.13 0.59 0.22 -0.55 8.37 8.50 1yajH1 LEU 51 HA -0.12 0.09 1.11 -0.75 4.35 4.67 1yajH1 LEU 51 HB2 -0.26 0.04 -0.29 -0.04 1.64 1.09 1yajH1 LEU 51 HB3 -0.29 -0.03 -0.08 -0.04 1.64 1.19 1yajH1 LEU 51 HG -0.30 0.00 -0.22 -0.04 1.64 1.09 1yajH1 LEU 51 HD13 -0.93 -0.01 -0.32 -0.04 0.93 -0.36 1yajH1 LEU 51 HD23 -0.25 0.00 -0.25 -0.04 0.89 0.34 1yajH1 GLY 52 H -0.05 0.10 0.14 -0.55 8.43 8.08 1yajH1 GLY 52 HA2 -0.09 -0.05 0.27 -0.51 4.01 3.63 1yajH1 GLY 52 HA3 -0.17 0.09 0.45 -0.51 4.01 3.87 1yajH1 ILE 53 H -0.00 0.55 0.10 -0.55 8.25 8.35 1yajH1 ILE 53 HA 0.01 0.19 0.70 -0.75 4.18 4.33 1yajH1 ILE 53 HB -0.25 -0.06 0.03 -0.04 1.89 1.57 1yajH1 ILE 53 HG12 0.14 0.04 -0.14 -0.04 1.49 1.50 1yajH1 ILE 53 HG13 0.05 -0.01 -0.27 -0.04 1.21 0.94 1yajH1 ILE 53 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 1yajH1 ILE 53 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.78 1yajH1 PRO 54 HA -0.49 0.24 0.75 -0.51 4.44 4.43 1yajH1 PRO 54 HB2 -0.24 0.05 0.04 -0.04 2.28 2.09 1yajH1 PRO 54 HB3 -0.32 0.00 0.08 -0.04 2.02 1.74 1yajH1 PRO 54 HG2 0.20 0.00 0.13 -0.04 2.03 2.32 1yajH1 PRO 54 HG3 -0.10 0.02 0.08 -0.04 2.03 1.98 1yajH1 PRO 54 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 1yajH1 PRO 54 HD3 -0.02 0.32 0.28 -0.04 3.65 4.18 1yajH1 PHE 55 H -0.62 0.34 0.16 -0.55 8.34 7.68 1yajH1 PHE 55 HA -0.35 0.16 0.75 -0.75 4.62 4.41 1yajH1 PHE 55 HB2 -0.23 0.03 0.09 -0.04 3.15 3.00 1yajH1 PHE 55 HB3 -0.77 -0.02 -0.09 -0.04 3.06 2.14 1yajH1 PHE 55 HD2 -0.11 0.00 -0.34 -0.04 7.28 6.80 1yajH1 PHE 55 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 1yajH1 PHE 55 HZ 0.00 0.00 0.04 -0.04 7.32 7.31 1yajH1 ALA 56 H -0.56 0.22 -0.02 -0.55 8.40 7.49 1yajH1 ALA 56 HA -0.12 0.11 0.48 -0.75 4.34 4.06 1yajH1 ALA 56 HB3 -0.47 0.03 -0.09 -0.04 1.41 0.84 1yajH1 LYS 57 H -0.11 0.69 -0.02 -0.55 8.42 8.42 1yajH1 LYS 57 HA -0.13 0.01 0.48 -0.75 4.32 3.93 1yajH1 LYS 57 HB2 -0.06 0.08 -0.05 -0.04 1.87 1.80 1yajH1 LYS 57 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.69 1yajH1 LYS 57 HG2 -0.07 0.03 -0.40 -0.04 1.46 0.98 1yajH1 LYS 57 HG3 -0.06 -0.05 -0.01 -0.04 1.46 1.30 1yajH1 LYS 57 HD2 -0.03 0.09 -0.04 -0.04 1.69 1.67 1yajH1 LYS 57 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1yajH1 LYS 57 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1yajH1 LYS 57 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1yajH1 PRO 58 HA -0.18 0.02 0.37 -0.51 4.44 4.13 1yajH1 PRO 58 HB2 -0.08 -0.03 0.15 -0.04 2.28 2.28 1yajH1 PRO 58 HB3 -0.08 -0.06 0.04 -0.04 2.02 1.88 1yajH1 PRO 58 HG2 -0.06 0.01 0.09 -0.04 2.03 2.04 1yajH1 PRO 58 HG3 -0.15 0.06 0.10 -0.04 2.03 2.00 1yajH1 PRO 58 HD2 -0.08 0.07 0.20 -0.04 3.68 3.82 1yajH1 PRO 58 HD3 -0.15 0.21 0.31 -0.04 3.65 3.98 1yajH1 PRO 59 HA -0.11 0.14 0.32 -0.51 4.44 4.28 1yajH1 PRO 59 HB2 -0.14 0.03 0.14 -0.04 2.28 2.28 1yajH1 PRO 59 HB3 -0.11 0.09 0.14 -0.04 2.02 2.10 1yajH1 PRO 59 HG2 -0.12 -0.00 0.04 -0.04 2.03 1.90 1yajH1 PRO 59 HG3 -0.10 -0.03 0.09 -0.04 2.03 1.96 1yajH1 PRO 59 HD2 -0.15 -0.09 0.15 -0.04 3.68 3.54 1yajH1 PRO 59 HD3 -0.18 0.19 0.16 -0.04 3.65 3.78 1yajH1 LEU 60 H -0.09 0.88 0.28 -0.55 8.37 8.89 1yajH1 LEU 60 HA -0.09 0.13 0.70 -0.75 4.35 4.34 1yajH1 LEU 60 HB2 -0.06 0.06 0.02 -0.04 1.64 1.62 1yajH1 LEU 60 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.51 1yajH1 LEU 60 HG -0.08 0.03 -0.39 -0.04 1.64 1.15 1yajH1 LEU 60 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1yajH1 LEU 60 HD23 -0.09 0.00 -0.31 -0.04 0.89 0.45 1yajH1 GLY 61 H -0.06 0.07 0.13 -0.55 8.43 8.03 1yajH1 GLY 61 HA2 -0.05 0.09 0.38 -0.51 4.01 3.92 1yajH1 GLY 61 HA3 -0.04 0.05 0.44 -0.51 4.01 3.95 1yajH1 PRO 62 HA -0.03 0.11 0.46 -0.51 4.44 4.47 1yajH1 PRO 62 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1yajH1 PRO 62 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1yajH1 PRO 62 HG2 -0.03 0.08 0.07 -0.04 2.03 2.10 1yajH1 PRO 62 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.04 1yajH1 PRO 62 HD2 -0.04 0.20 0.31 -0.04 3.68 4.10 1yajH1 PRO 62 HD3 -0.02 0.05 0.22 -0.04 3.65 3.87 1yajH1 LEU 63 H -0.08 0.33 -0.23 -0.55 8.37 7.85 1yajH1 LEU 63 HA -0.10 0.05 0.26 -0.75 4.35 3.81 1yajH1 LEU 63 HB2 -0.09 0.21 -0.08 -0.04 1.64 1.63 1yajH1 LEU 63 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.45 1yajH1 LEU 63 HG -0.05 -0.08 -0.00 -0.04 1.64 1.47 1yajH1 LEU 63 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1yajH1 LEU 63 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.78 1yajH1 ARG 64 H -0.19 0.21 -1.10 -0.55 8.46 6.83 1yajH1 ARG 64 HA -0.41 0.04 0.42 -0.75 4.34 3.64 1yajH1 ARG 64 HB2 -0.31 0.04 0.02 -0.04 1.90 1.61 1yajH1 ARG 64 HB3 -0.46 0.02 0.00 -0.04 1.80 1.33 1yajH1 ARG 64 HG2 -2.60 -0.03 -0.09 -0.04 1.67 -1.09 1yajH1 ARG 64 HG3 -0.61 -0.05 0.07 -0.04 1.67 1.04 1yajH1 ARG 64 HD2 -0.45 0.03 -0.08 -0.04 3.22 2.68 1yajH1 ARG 64 HD3 -0.57 -0.11 -0.08 -0.04 3.22 2.42 1yajH1 PHE 65 H -0.82 0.11 0.16 -0.55 8.34 7.25 1yajH1 PHE 65 HA -1.64 -0.05 0.31 -0.75 4.62 2.49 1yajH1 PHE 65 HB2 -0.29 0.22 0.10 -0.04 3.15 3.14 1yajH1 PHE 65 HB3 -0.21 -0.09 0.18 -0.04 3.06 2.90 1yajH1 PHE 65 HD2 -0.12 0.09 -0.07 -0.04 7.28 7.15 1yajH1 PHE 65 HE2 -0.21 -0.01 -0.32 -0.04 7.38 6.80 1yajH1 PHE 65 HZ -0.40 -0.03 -0.17 -0.04 7.32 6.68 1yajH1 THR 66 H -0.73 0.32 -0.14 -0.55 8.28 7.18 1yajH1 THR 66 HA -0.67 0.04 0.66 -0.75 4.39 3.66 1yajH1 THR 66 HB -0.08 -0.10 0.01 -0.04 4.32 4.11 1yajH1 THR 66 HG23 -0.15 0.12 -0.32 -0.04 1.22 0.83 1yajH1 PRO 67 HA 0.27 0.03 0.35 -0.51 4.44 4.57 1yajH1 PRO 67 HB2 0.12 0.01 -0.02 -0.04 2.28 2.35 1yajH1 PRO 67 HB3 0.17 0.05 0.05 -0.04 2.02 2.24 1yajH1 PRO 67 HG2 0.22 0.01 0.04 -0.04 2.03 2.26 1yajH1 PRO 67 HG3 0.42 -0.01 0.04 -0.04 2.03 2.44 1yajH1 PRO 67 HD2 0.12 0.12 0.14 -0.04 3.68 4.01 1yajH1 PRO 67 HD3 0.39 0.09 0.15 -0.04 3.65 4.24 1yajH1 PRO 68 HA 0.00 0.07 0.56 -0.51 4.44 4.56 1yajH1 PRO 68 HB2 0.08 0.06 -0.01 -0.04 2.28 2.37 1yajH1 PRO 68 HB3 0.08 -0.03 0.11 -0.04 2.02 2.15 1yajH1 PRO 68 HG2 0.14 0.04 0.08 -0.04 2.03 2.25 1yajH1 PRO 68 HG3 0.18 0.02 -0.13 -0.04 2.03 2.07 1yajH1 PRO 68 HD2 0.17 0.03 0.15 -0.04 3.68 3.99 1yajH1 PRO 68 HD3 0.19 0.11 0.11 -0.04 3.65 4.02 1yajH1 GLN 69 H -0.02 0.15 0.20 -0.55 8.47 8.25 1yajH1 GLN 69 HA 0.04 0.20 0.81 -0.75 4.36 4.65 1yajH1 GLN 69 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.16 1yajH1 GLN 69 HB3 -0.00 0.08 0.02 -0.04 2.02 2.08 1yajH1 GLN 69 HG2 0.02 0.02 -0.05 -0.04 2.40 2.36 1yajH1 GLN 69 HG3 -0.00 0.08 -0.06 -0.04 2.39 2.37 1yajH1 GLN 69 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 1yajH1 GLN 69 HE22 0.01 0.07 0.01 -0.04 7.69 7.75 1yajH1 PRO 70 HA 0.08 0.09 0.43 -0.51 4.44 4.53 1yajH1 PRO 70 HB2 0.09 0.03 -0.02 -0.04 2.28 2.33 1yajH1 PRO 70 HB3 0.17 0.04 0.06 -0.04 2.02 2.26 1yajH1 PRO 70 HG2 0.07 0.01 0.06 -0.04 2.03 2.13 1yajH1 PRO 70 HG3 0.10 0.08 0.05 -0.04 2.03 2.22 1yajH1 PRO 70 HD2 0.04 0.05 0.16 -0.04 3.68 3.90 1yajH1 PRO 70 HD3 0.05 0.15 0.22 -0.04 3.65 4.04 1yajH1 ALA 71 H -0.07 0.13 -0.02 -0.55 8.40 7.90 1yajH1 ALA 71 HA -0.07 0.02 0.40 -0.75 4.34 3.93 1yajH1 ALA 71 HB3 -0.13 0.01 -0.21 -0.04 1.41 1.04 1yajH1 GLU 72 H -0.01 0.06 0.12 -0.55 8.60 8.23 1yajH1 GLU 72 HA 0.00 0.12 0.56 -0.75 4.29 4.22 1yajH1 GLU 72 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 1yajH1 GLU 72 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 1yajH1 GLU 72 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 1yajH1 GLU 72 HG3 0.01 -0.05 0.03 -0.04 2.34 2.30 1yajH1 PRO 73 HA -0.26 0.10 0.57 -0.51 4.44 4.34 1yajH1 PRO 73 HB2 -0.18 0.12 0.03 -0.04 2.28 2.21 1yajH1 PRO 73 HB3 -0.03 -0.02 0.15 -0.04 2.02 2.08 1yajH1 PRO 73 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 1yajH1 PRO 73 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1yajH1 PRO 73 HD2 0.01 -0.00 0.21 -0.04 3.68 3.86 1yajH1 PRO 73 HD3 0.04 0.20 0.23 -0.04 3.65 4.08 1yajH1 TRP 74 H -0.57 0.37 0.30 -0.55 7.97 7.53 1yajH1 TRP 74 HA -0.00 0.08 0.75 -0.75 4.62 4.70 1yajH1 TRP 74 HB2 0.05 -0.19 0.01 -0.04 3.23 3.05 1yajH1 TRP 74 HB3 0.04 0.02 0.06 -0.04 3.23 3.30 1yajH1 TRP 74 HD1 0.09 0.16 -0.12 -0.04 7.22 7.30 1yajH1 TRP 74 HE1 0.12 0.44 -0.65 -0.04 10.20 10.06 1yajH1 TRP 74 HE3 0.04 0.06 0.02 -0.04 7.59 7.66 1yajH1 TRP 74 HZ2 0.23 0.06 -0.15 -0.04 7.44 7.54 1yajH1 TRP 74 HZ3 0.04 0.02 -0.08 -0.04 7.13 7.08 1yajH1 TRP 74 HH2 0.29 0.03 -0.06 -0.04 7.19 7.40 1yajH1 SER 75 H 0.09 0.06 0.14 -0.55 8.46 8.21 1yajH1 SER 75 HA -0.16 0.23 0.72 -0.75 4.49 4.52 1yajH1 SER 75 HB2 -0.31 -0.05 0.10 -0.04 3.95 3.65 1yajH1 SER 75 HB3 -0.56 -0.02 0.10 -0.04 3.93 3.42 1yajH1 PHE 76 H 0.27 0.03 -0.19 -0.55 8.34 7.91 1yajH1 PHE 76 HA 0.11 0.21 0.82 -0.75 4.62 5.01 1yajH1 PHE 76 HB2 0.11 0.02 0.02 -0.04 3.15 3.26 1yajH1 PHE 76 HB3 0.08 -0.13 0.19 -0.04 3.06 3.16 1yajH1 PHE 76 HD2 0.06 0.00 0.00 -0.04 7.28 7.31 1yajH1 PHE 76 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 1yajH1 PHE 76 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1yajH1 VAL 77 H 0.31 0.12 0.09 -0.55 8.24 8.21 1yajH1 VAL 77 HA 0.31 0.25 0.66 -0.75 4.13 4.60 1yajH1 VAL 77 HB 0.13 -0.04 0.12 -0.04 2.12 2.29 1yajH1 VAL 77 HG13 0.10 -0.01 -0.44 -0.04 0.97 0.57 1yajH1 VAL 77 HG23 0.14 -0.00 -0.11 -0.04 0.95 0.94 1yajH1 LYS 78 H 0.17 0.85 0.22 -0.55 8.42 9.12 1yajH1 LYS 78 HA -0.14 0.03 0.54 -0.75 4.32 4.00 1yajH1 LYS 78 HB2 -1.30 -0.01 0.03 -0.04 1.87 0.55 1yajH1 LYS 78 HB3 -0.59 0.09 0.22 -0.04 1.79 1.47 1yajH1 LYS 78 HG2 -0.46 0.04 -0.17 -0.04 1.46 0.82 1yajH1 LYS 78 HG3 -0.34 -0.03 -0.13 -0.04 1.46 0.92 1yajH1 LYS 78 HD2 -1.77 0.04 -0.01 -0.04 1.69 -0.09 1yajH1 LYS 78 HD3 -0.53 0.05 -0.02 -0.04 1.68 1.14 1yajH1 LYS 78 HE2 -0.67 -0.04 -0.04 -0.04 2.99 2.20 1yajH1 LYS 78 HE3 -0.32 0.02 -0.01 -0.04 2.99 2.63 1yajH1 ASN 79 H -0.08 0.15 0.19 -0.55 8.53 8.24 1yajH1 ASN 79 HA -0.04 0.05 0.46 -0.75 4.76 4.48 1yajH1 ASN 79 HB2 -0.05 -0.00 0.23 -0.04 2.88 3.01 1yajH1 ASN 79 HB3 -0.07 -0.03 0.24 -0.04 2.79 2.88 1yajH1 ASN 79 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1yajH1 ASN 79 HD22 -0.02 0.04 0.02 -0.04 7.74 7.74 1yajH1 ALA 80 H -0.01 0.51 0.44 -0.55 8.40 8.79 1yajH1 ALA 80 HA -0.09 0.13 0.73 -0.75 4.34 4.37 1yajH1 ALA 80 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 1yajH1 THR 81 H -0.10 0.30 -0.24 -0.55 8.28 7.69 1yajH1 THR 81 HA -0.16 0.21 1.09 -0.75 4.39 4.77 1yajH1 THR 81 HB -0.11 -0.03 0.11 -0.04 4.32 4.25 1yajH1 THR 81 HG23 -0.12 -0.02 -0.31 -0.04 1.22 0.73 1yajH1 SER 82 H -0.14 0.26 -0.01 -0.55 8.46 8.03 1yajH1 SER 82 HA -0.12 0.17 0.90 -0.75 4.49 4.69 1yajH1 SER 82 HB2 -0.08 -0.04 -0.08 -0.04 3.95 3.71 1yajH1 SER 82 HB3 -0.11 0.04 -0.07 -0.04 3.93 3.75 1yajH1 TYR 83 H 0.05 0.11 0.06 -0.55 8.29 7.97 1yajH1 TYR 83 HA -0.04 0.07 0.47 -0.75 4.56 4.30 1yajH1 TYR 83 HB2 -0.03 -0.05 0.11 -0.04 3.06 3.05 1yajH1 TYR 83 HB3 -0.03 0.10 -0.07 -0.04 2.98 2.94 1yajH1 TYR 83 HD2 0.01 -0.02 -0.00 -0.04 7.15 7.10 1yajH1 TYR 83 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.82 1yajH1 PRO 84 HA -0.28 0.09 0.38 -0.51 4.44 4.13 1yajH1 PRO 84 HB2 -0.14 0.14 -0.03 -0.04 2.28 2.21 1yajH1 PRO 84 HB3 -0.33 -0.03 0.06 -0.04 2.02 1.68 1yajH1 PRO 84 HG2 0.09 -0.01 -0.04 -0.04 2.03 2.03 1yajH1 PRO 84 HG3 0.07 -0.02 -0.06 -0.04 2.03 1.98 1yajH1 PRO 84 HD2 0.18 0.02 0.18 -0.04 3.68 4.01 1yajH1 PRO 84 HD3 -0.06 0.11 0.19 -0.04 3.65 3.85 1yajH1 PRO 85 HA -0.04 0.01 0.46 -0.51 4.44 4.36 1yajH1 PRO 85 HB2 -0.04 0.15 -0.11 -0.04 2.28 2.23 1yajH1 PRO 85 HB3 -0.06 -0.04 -0.17 -0.04 2.02 1.70 1yajH1 PRO 85 HG2 -0.11 0.02 -0.01 -0.04 2.03 1.89 1yajH1 PRO 85 HG3 -0.10 -0.00 -0.01 -0.04 2.03 1.88 1yajH1 PRO 85 HD2 -0.31 0.13 0.11 -0.04 3.68 3.56 1yajH1 PRO 85 HD3 -0.30 0.12 0.16 -0.04 3.65 3.59 1yajH1 MET 86 H -0.04 0.60 0.27 -0.55 8.47 8.75 1yajH1 MET 86 HA 0.02 0.17 0.97 -0.75 4.52 4.93 1yajH1 MET 86 HB2 -0.02 0.19 0.11 -0.04 2.15 2.39 1yajH1 MET 86 HB3 0.00 -0.08 -0.04 -0.04 2.03 1.88 1yajH1 MET 86 HG2 -0.04 0.07 -0.13 -0.04 2.63 2.49 1yajH1 MET 86 HG3 -0.05 -0.01 -0.25 -0.04 2.56 2.21 1yajH1 MET 86 HE3 -0.04 -0.00 -0.20 -0.04 2.10 1.82 1yajH1 CYS 87 H -0.02 0.12 0.04 -0.55 8.50 8.09 1yajH1 CYS 87 HA -0.17 0.19 0.29 -0.75 4.58 4.14 1yajH1 CYS 87 HB2 -0.06 0.02 -0.01 -0.04 2.97 2.89 1yajH1 CYS 87 HB3 -0.10 -0.06 -0.03 -0.04 2.97 2.74 1yajH1 THR 88 H -0.47 0.11 -0.04 -0.55 8.28 7.33 1yajH1 THR 88 HA -0.25 -0.04 0.30 -0.75 4.39 3.65 1yajH1 THR 88 HB -1.88 0.01 0.00 -0.04 4.32 2.41 1yajH1 THR 88 HG23 -0.24 0.01 -0.11 -0.04 1.22 0.84 1yajH1 GLN 89 H -0.04 0.27 0.24 -0.55 8.47 8.39 1yajH1 GLN 89 HA 0.18 0.08 0.55 -0.75 4.36 4.41 1yajH1 GLN 89 HB2 0.06 -0.11 0.15 -0.04 2.15 2.21 1yajH1 GLN 89 HB3 0.06 0.26 -0.03 -0.04 2.02 2.27 1yajH1 GLN 89 HG2 -0.04 0.15 -0.22 -0.04 2.40 2.25 1yajH1 GLN 89 HG3 -0.00 -0.14 -0.35 -0.04 2.39 1.85 1yajH1 GLN 89 HE21 -0.07 0.38 0.08 -0.04 6.97 7.32 1yajH1 GLN 89 HE22 -0.05 0.50 -0.14 -0.04 7.69 7.96 1yajH1 ASP 90 H 0.11 0.21 0.12 -0.55 8.40 8.29 1yajH1 ASP 90 HA 0.06 0.14 0.44 -0.75 4.63 4.52 1yajH1 ASP 90 HB2 0.08 0.11 0.12 -0.04 2.71 2.98 1yajH1 ASP 90 HB3 0.07 0.01 0.19 -0.04 2.70 2.93 1yajH1 PRO 91 HA -0.01 0.05 0.32 -0.51 4.44 4.30 1yajH1 PRO 91 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1yajH1 PRO 91 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 1yajH1 PRO 91 HG2 0.01 -0.12 0.13 -0.04 2.03 2.02 1yajH1 PRO 91 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 1yajH1 PRO 91 HD2 0.03 0.02 0.27 -0.04 3.68 3.97 1yajH1 PRO 91 HD3 0.02 0.29 0.36 -0.04 3.65 4.28 1yajH1 LYS 92 H 0.01 0.13 -0.16 -0.55 8.42 7.84 1yajH1 LYS 92 HA -0.01 0.10 0.36 -0.75 4.32 4.01 1yajH1 LYS 92 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1yajH1 LYS 92 HB3 -0.00 0.06 -0.02 -0.04 1.79 1.79 1yajH1 LYS 92 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 1yajH1 LYS 92 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1yajH1 LYS 92 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 1yajH1 LYS 92 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1yajH1 LYS 92 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1yajH1 LYS 92 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1yajH1 ALA 93 H 0.01 0.11 -0.10 -0.55 8.40 7.87 1yajH1 ALA 93 HA -0.02 0.07 0.45 -0.75 4.34 4.09 1yajH1 ALA 93 HB3 0.01 0.02 0.05 -0.04 1.41 1.46 1yajH1 GLY 94 H 0.00 0.77 -0.07 -0.55 8.43 8.58 1yajH1 GLY 94 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.71 1yajH1 GLY 94 HA3 -0.02 0.08 0.18 -0.51 4.01 3.74 1yajH1 GLN 95 H -0.02 0.71 -0.22 -0.55 8.47 8.39 1yajH1 GLN 95 HA -0.05 0.03 0.40 -0.75 4.36 3.99 1yajH1 GLN 95 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.14 1yajH1 GLN 95 HB3 -0.03 0.13 0.10 -0.04 2.02 2.18 1yajH1 GLN 95 HG2 -0.03 -0.01 -0.16 -0.04 2.40 2.16 1yajH1 GLN 95 HG3 -0.04 -0.02 0.01 -0.04 2.39 2.29 1yajH1 GLN 95 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.84 1yajH1 GLN 95 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1yajH1 LEU 96 H -0.03 0.41 -0.18 -0.55 8.37 8.02 1yajH1 LEU 96 HA -0.03 0.03 0.46 -0.75 4.35 4.05 1yajH1 LEU 96 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 1yajH1 LEU 96 HB3 -0.04 0.03 0.29 -0.04 1.64 1.87 1yajH1 LEU 96 HG -0.07 -0.03 -0.25 -0.04 1.64 1.25 1yajH1 LEU 96 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1yajH1 LEU 96 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1yajH1 LEU 97 H -0.08 0.66 0.01 -0.55 8.37 8.41 1yajH1 LEU 97 HA -0.28 -0.02 0.34 -0.75 4.35 3.63 1yajH1 LEU 97 HB2 -0.12 -0.01 0.06 -0.04 1.64 1.52 1yajH1 LEU 97 HB3 -0.08 0.12 0.01 -0.04 1.64 1.65 1yajH1 LEU 97 HG -0.56 -0.01 -0.08 -0.04 1.64 0.95 1yajH1 LEU 97 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1yajH1 LEU 97 HD23 0.17 -0.03 -0.17 -0.04 0.89 0.82 1yajH1 SER 98 H -0.08 0.39 -0.48 -0.55 8.46 7.75 1yajH1 SER 98 HA -0.08 -0.07 0.36 -0.75 4.49 3.95 1yajH1 SER 98 HB2 -0.06 0.03 0.07 -0.04 3.95 3.95 1yajH1 SER 98 HB3 -0.07 0.19 0.16 -0.04 3.93 4.17 1yajH1 GLU 99 H -0.07 0.50 -0.17 -0.55 8.60 8.32 1yajH1 GLU 99 HA -0.05 0.01 0.39 -0.75 4.29 3.89 1yajH1 GLU 99 HB2 -0.02 0.03 0.15 -0.04 2.09 2.22 1yajH1 GLU 99 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.95 1yajH1 GLU 99 HG2 -0.04 -0.09 0.02 -0.04 2.34 2.19 1yajH1 GLU 99 HG3 -0.04 0.53 0.25 -0.04 2.34 3.04 1yajH1 LEU 100 H -0.09 0.34 -0.07 -0.55 8.37 8.00 1yajH1 LEU 100 HA 0.09 0.04 0.32 -0.75 4.35 4.05 1yajH1 LEU 100 HB2 -0.38 0.04 0.08 -0.04 1.64 1.34 1yajH1 LEU 100 HB3 -0.02 -0.09 0.01 -0.04 1.64 1.50 1yajH1 LEU 100 HG -0.03 0.12 0.04 -0.04 1.64 1.74 1yajH1 LEU 100 HD13 -0.14 -0.05 -0.13 -0.04 0.93 0.57 1yajH1 LEU 100 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.99 1yajH1 PHE 101 H -0.12 0.44 -0.25 -0.55 8.34 7.86 1yajH1 PHE 101 HA -0.15 0.09 0.75 -0.75 4.62 4.56 1yajH1 PHE 101 HB2 -0.22 0.08 0.04 -0.04 3.15 3.00 1yajH1 PHE 101 HB3 -0.33 -0.08 -0.10 -0.04 3.06 2.50 1yajH1 PHE 101 HD2 0.07 0.08 -0.10 -0.04 7.28 7.29 1yajH1 PHE 101 HE2 0.15 -0.03 -0.05 -0.04 7.38 7.40 1yajH1 PHE 101 HZ 0.22 -0.09 -0.06 -0.04 7.32 7.34 1yajH1 THR 102 H -0.13 0.44 0.00 -0.55 8.28 8.04 1yajH1 THR 102 HA -0.42 0.06 0.35 -0.75 4.39 3.63 1yajH1 THR 102 HB -0.15 0.28 0.23 -0.04 4.32 4.64 1yajH1 THR 102 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.01 1yajH1 ASN 103 H -0.28 0.15 0.21 -0.55 8.53 8.06 1yajH1 ASN 103 HA -0.21 0.22 0.86 -0.75 4.76 4.87 1yajH1 ASN 103 HB2 -0.16 -0.07 0.05 -0.04 2.88 2.65 1yajH1 ASN 103 HB3 -0.38 -0.00 -0.05 -0.04 2.79 2.32 1yajH1 ASN 103 HD21 0.04 0.01 0.07 -0.04 7.03 7.10 1yajH1 ASN 103 HD22 0.04 0.20 -0.13 -0.04 7.74 7.81 1yajH1 ARG 104 H -0.12 0.14 -0.11 -0.55 8.46 7.81 1yajH1 ARG 104 HA -0.04 0.16 0.88 -0.75 4.34 4.58 1yajH1 ARG 104 HB2 -0.02 -0.00 -0.03 -0.04 1.90 1.81 1yajH1 ARG 104 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 1yajH1 ARG 104 HG2 -0.11 -0.07 0.05 -0.04 1.67 1.51 1yajH1 ARG 104 HG3 -0.08 0.03 -0.07 -0.04 1.67 1.51 1yajH1 ARG 104 HD2 -0.11 -0.09 0.08 -0.04 3.22 3.07 1yajH1 ARG 104 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1yajH1 LYS 105 H -0.01 0.24 0.04 -0.55 8.42 8.15 1yajH1 LYS 105 HA 0.00 -0.03 0.36 -0.75 4.32 3.90 1yajH1 LYS 105 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1yajH1 LYS 105 HB3 0.02 0.20 0.27 -0.04 1.79 2.24 1yajH1 LYS 105 HG2 0.01 -0.03 0.16 -0.04 1.46 1.56 1yajH1 LYS 105 HG3 0.01 -0.13 0.11 -0.04 1.46 1.41 1yajH1 LYS 105 HD2 0.03 0.16 0.13 -0.04 1.69 1.97 1yajH1 LYS 105 HD3 0.03 -0.02 0.07 -0.04 1.68 1.72 1yajH1 LYS 105 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1yajH1 LYS 105 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 1yajH1 GLU 106 H -0.00 0.05 -0.08 -0.55 8.60 8.03 1yajH1 GLU 106 HA -0.01 0.10 0.70 -0.75 4.29 4.33 1yajH1 GLU 106 HB2 -0.01 0.09 -0.03 -0.04 2.09 2.10 1yajH1 GLU 106 HB3 0.00 -0.04 0.02 -0.04 1.99 1.92 1yajH1 GLU 106 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1yajH1 GLU 106 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.25 1yajH1 ASN 107 H -0.03 0.08 0.12 -0.55 8.53 8.16 1yajH1 ASN 107 HA -0.08 0.11 0.49 -0.75 4.76 4.53 1yajH1 ASN 107 HB2 -0.04 0.08 0.06 -0.04 2.88 2.94 1yajH1 ASN 107 HB3 -0.04 -0.07 0.07 -0.04 2.79 2.71 1yajH1 ASN 107 HD21 -0.09 -0.03 -0.18 -0.04 7.03 6.69 1yajH1 ASN 107 HD22 -0.10 0.05 -0.05 -0.04 7.74 7.61 1yajH1 ILE 108 H -0.14 0.17 0.08 -0.55 8.25 7.81 1yajH1 ILE 108 HA -0.11 0.19 0.77 -0.75 4.18 4.28 1yajH1 ILE 108 HB -0.39 -0.03 -0.02 -0.04 1.89 1.41 1yajH1 ILE 108 HG12 -0.21 0.01 0.02 -0.04 1.49 1.27 1yajH1 ILE 108 HG13 -0.48 -0.00 -0.04 -0.04 1.21 0.65 1yajH1 ILE 108 HG23 -0.33 0.03 -0.09 -0.04 0.93 0.50 1yajH1 ILE 108 HD13 -0.07 -0.01 -0.33 -0.04 0.88 0.43 1yajH1 PRO 109 HA -0.06 0.01 0.48 -0.51 4.44 4.36 1yajH1 PRO 109 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.18 1yajH1 PRO 109 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 1yajH1 PRO 109 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 1yajH1 PRO 109 HG3 -0.03 0.02 0.05 -0.04 2.03 2.02 1yajH1 PRO 109 HD2 -0.07 0.07 0.20 -0.04 3.68 3.84 1yajH1 PRO 109 HD3 -0.05 0.23 0.18 -0.04 3.65 3.97 1yajH1 LEU 110 H -0.06 0.11 0.13 -0.55 8.37 8.01 1yajH1 LEU 110 HA -0.05 0.24 0.96 -0.75 4.35 4.75 1yajH1 LEU 110 HB2 -0.05 -0.08 -0.05 -0.04 1.64 1.43 1yajH1 LEU 110 HB3 -0.03 0.07 -0.04 -0.04 1.64 1.59 1yajH1 LEU 110 HG -0.10 0.13 -0.25 -0.04 1.64 1.38 1yajH1 LEU 110 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1yajH1 LEU 110 HD23 -0.11 0.09 -0.27 -0.04 0.89 0.56 1yajH1 LYS 111 H -0.04 0.21 0.11 -0.55 8.42 8.16 1yajH1 LYS 111 HA -0.04 0.08 0.64 -0.75 4.32 4.25 1yajH1 LYS 111 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 1yajH1 LYS 111 HB3 -0.05 0.02 -0.01 -0.04 1.79 1.71 1yajH1 LYS 111 HG2 -0.04 0.02 -0.00 -0.04 1.46 1.40 1yajH1 LYS 111 HG3 -0.04 -0.07 0.12 -0.04 1.46 1.43 1yajH1 LYS 111 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1yajH1 LYS 111 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.61 1yajH1 LYS 111 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1yajH1 LYS 111 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1yajH1 LEU 112 H -0.05 0.12 0.19 -0.55 8.37 8.07 1yajH1 LEU 112 HA -0.09 0.34 0.81 -0.75 4.35 4.66 1yajH1 LEU 112 HB2 -0.07 -0.05 0.16 -0.04 1.64 1.65 1yajH1 LEU 112 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.44 1yajH1 LEU 112 HG -0.04 0.01 -0.01 -0.04 1.64 1.55 1yajH1 LEU 112 HD13 -0.03 -0.03 0.12 -0.04 0.93 0.95 1yajH1 LEU 112 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 1yajH1 SER 113 H -0.15 0.55 0.12 -0.55 8.46 8.43 1yajH1 SER 113 HA -0.16 -0.02 0.43 -0.75 4.49 3.99 1yajH1 SER 113 HB2 -0.08 0.17 -0.10 -0.04 3.95 3.90 1yajH1 SER 113 HB3 -0.07 0.19 -0.18 -0.04 3.93 3.83 1yajH1 GLU 114 H -0.21 0.15 0.12 -0.55 8.60 8.11 1yajH1 GLU 114 HA -0.47 0.03 0.40 -0.75 4.29 3.49 1yajH1 GLU 114 HB2 -0.16 -0.01 0.02 -0.04 2.09 1.90 1yajH1 GLU 114 HB3 -0.23 0.16 0.01 -0.04 1.99 1.89 1yajH1 GLU 114 HG2 -0.70 -0.00 0.05 -0.04 2.34 1.64 1yajH1 GLU 114 HG3 -0.24 -0.10 0.11 -0.04 2.34 2.07 1yajH1 ASP 115 H -0.10 -0.01 -0.35 -0.55 8.40 7.39 1yajH1 ASP 115 HA -0.07 0.06 0.47 -0.75 4.63 4.33 1yajH1 ASP 115 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.65 1yajH1 ASP 115 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1yajH1 CYS 116 H -0.08 0.14 0.12 -0.55 8.50 8.14 1yajH1 CYS 116 HA 0.26 0.21 0.50 -0.75 4.58 4.80 1yajH1 CYS 116 HB2 0.04 -0.09 -0.06 -0.04 2.97 2.81 1yajH1 CYS 116 HB3 -0.03 0.16 -0.66 -0.04 2.97 2.40 1yajH1 LEU 117 H -0.27 0.05 -0.00 -0.55 8.37 7.60 1yajH1 LEU 117 HA -0.05 0.19 0.53 -0.75 4.35 4.27 1yajH1 LEU 117 HB2 -0.62 0.06 0.12 -0.04 1.64 1.15 1yajH1 LEU 117 HB3 -1.29 0.01 0.07 -0.04 1.64 0.40 1yajH1 LEU 117 HG -0.19 -0.10 0.01 -0.04 1.64 1.33 1yajH1 LEU 117 HD13 -0.25 0.05 -0.05 -0.04 0.93 0.63 1yajH1 LEU 117 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 1yajH1 TYR 118 H 0.21 0.56 0.06 -0.55 8.29 8.57 1yajH1 TYR 118 HA -0.03 0.23 0.84 -0.75 4.56 4.84 1yajH1 TYR 118 HB2 -0.00 -0.02 -0.14 -0.04 3.06 2.86 1yajH1 TYR 118 HB3 -0.05 -0.05 -0.19 -0.04 2.98 2.65 1yajH1 TYR 118 HD2 -0.09 0.05 -0.61 -0.04 7.15 6.47 1yajH1 TYR 118 HE2 -0.11 0.02 -0.31 -0.04 6.85 6.41 1yajH1 LEU 119 H 0.04 0.75 0.32 -0.55 8.37 8.93 1yajH1 LEU 119 HA 0.06 0.22 1.01 -0.75 4.35 4.89 1yajH1 LEU 119 HB2 -0.12 0.03 -0.04 -0.04 1.64 1.46 1yajH1 LEU 119 HB3 -0.16 -0.06 -0.05 -0.04 1.64 1.34 1yajH1 LEU 119 HG -0.35 0.20 0.01 -0.04 1.64 1.46 1yajH1 LEU 119 HD13 -0.46 -0.02 -0.33 -0.04 0.93 0.08 1yajH1 LEU 119 HD23 -0.75 -0.01 -0.13 -0.04 0.89 -0.04 1yajH1 ASN 120 H 0.05 0.67 0.37 -0.55 8.53 9.07 1yajH1 ASN 120 HA -0.06 0.26 1.07 -0.75 4.76 5.28 1yajH1 ASN 120 HB2 0.18 -0.01 0.18 -0.04 2.88 3.19 1yajH1 ASN 120 HB3 -0.04 0.03 0.04 -0.04 2.79 2.78 1yajH1 ASN 120 HD21 0.24 -0.07 -0.11 -0.04 7.03 7.04 1yajH1 ASN 120 HD22 0.27 0.11 -0.26 -0.04 7.74 7.82 1yajH1 ILE 121 H -0.12 0.58 0.35 -0.55 8.25 8.51 1yajH1 ILE 121 HA -0.02 0.28 1.17 -0.75 4.18 4.86 1yajH1 ILE 121 HB -0.14 -0.03 0.11 -0.04 1.89 1.78 1yajH1 ILE 121 HG12 -0.17 0.05 -0.12 -0.04 1.49 1.21 1yajH1 ILE 121 HG13 -0.28 -0.06 -0.33 -0.04 1.21 0.49 1yajH1 ILE 121 HG23 -0.09 0.01 -0.24 -0.04 0.93 0.57 1yajH1 ILE 121 HD13 -0.94 0.00 -0.16 -0.04 0.88 -0.26 1yajH1 TYR 122 H 0.20 0.75 0.28 -0.55 8.29 8.97 1yajH1 TYR 122 HA 0.15 0.20 0.93 -0.75 4.56 5.09 1yajH1 TYR 122 HB2 0.08 0.02 0.17 -0.04 3.06 3.29 1yajH1 TYR 122 HB3 0.07 0.00 -0.12 -0.04 2.98 2.89 1yajH1 TYR 122 HD2 0.09 0.14 -0.15 -0.04 7.15 7.18 1yajH1 TYR 122 HE2 0.10 0.10 -0.07 -0.04 6.85 6.93 1yajH1 THR 123 H 0.25 0.56 0.17 -0.55 8.28 8.71 1yajH1 THR 123 HA 0.15 0.29 1.17 -0.75 4.39 5.25 1yajH1 THR 123 HB 0.21 0.00 -0.01 -0.04 4.32 4.48 1yajH1 THR 123 HG23 0.33 -0.01 0.14 -0.04 1.22 1.63 1yajH1 PRO 124 HA 0.05 0.06 0.50 -0.51 4.44 4.54 1yajH1 PRO 124 HB2 -0.08 0.02 0.05 -0.04 2.28 2.23 1yajH1 PRO 124 HB3 -0.08 -0.07 -0.26 -0.04 2.02 1.56 1yajH1 PRO 124 HG2 0.01 0.01 -0.23 -0.04 2.03 1.78 1yajH1 PRO 124 HG3 -0.03 0.19 0.00 -0.04 2.03 2.15 1yajH1 PRO 124 HD2 0.07 0.06 -0.11 -0.04 3.68 3.66 1yajH1 PRO 124 HD3 0.06 0.23 0.02 -0.04 3.65 3.92 1yajH1 ALA 125 H 0.10 0.05 -0.50 -0.55 8.40 7.49 1yajH1 ALA 125 HA 0.05 0.09 0.61 -0.75 4.34 4.34 1yajH1 ALA 125 HB3 0.07 0.04 -0.06 -0.04 1.41 1.41 1yajH1 ASP 126 H 0.05 0.11 0.11 -0.55 8.40 8.13 1yajH1 ASP 126 HA 0.11 0.07 0.47 -0.75 4.63 4.52 1yajH1 ASP 126 HB2 0.05 0.05 0.13 -0.04 2.71 2.89 1yajH1 ASP 126 HB3 0.04 0.02 0.11 -0.04 2.70 2.83 1yajH1 LEU 127 H 0.14 0.12 0.18 -0.55 8.37 8.26 1yajH1 LEU 127 HA 0.05 0.27 0.37 -0.75 4.35 4.28 1yajH1 LEU 127 HB2 0.11 -0.12 0.05 -0.04 1.64 1.64 1yajH1 LEU 127 HB3 0.03 0.02 0.03 -0.04 1.64 1.69 1yajH1 LEU 127 HG 0.15 0.16 0.02 -0.04 1.64 1.92 1yajH1 LEU 127 HD13 0.19 -0.04 -0.06 -0.04 0.93 0.98 1yajH1 LEU 127 HD23 0.03 0.06 -0.11 -0.04 0.89 0.82 1yajH1 THR 128 H 0.07 0.00 -0.27 -0.55 8.28 7.53 1yajH1 THR 128 HA 0.03 0.14 0.54 -0.75 4.39 4.35 1yajH1 THR 128 HB 0.04 -0.00 0.10 -0.04 4.32 4.42 1yajH1 THR 128 HG23 0.08 -0.02 -0.00 -0.04 1.22 1.24 1yajH1 LYS 129 H 0.03 0.35 -0.45 -0.55 8.42 7.81 1yajH1 LYS 129 HA 0.01 0.10 0.84 -0.75 4.32 4.52 1yajH1 LYS 129 HB2 0.02 0.05 -0.02 -0.04 1.87 1.88 1yajH1 LYS 129 HB3 0.02 0.02 0.05 -0.04 1.79 1.83 1yajH1 LYS 129 HG2 0.02 0.09 -0.17 -0.04 1.46 1.35 1yajH1 LYS 129 HG3 0.02 -0.16 -0.38 -0.04 1.46 0.90 1yajH1 LYS 129 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1yajH1 LYS 129 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 1yajH1 LYS 129 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1yajH1 LYS 129 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.86 1yajH1 LYS 130 H 0.01 0.03 0.09 -0.55 8.42 8.00 1yajH1 LYS 130 HA 0.01 0.07 0.38 -0.75 4.32 4.02 1yajH1 LYS 130 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1yajH1 LYS 130 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 1yajH1 LYS 130 HG2 0.00 0.03 -0.32 -0.04 1.46 1.13 1yajH1 LYS 130 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 1yajH1 LYS 130 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1yajH1 LYS 130 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 1yajH1 LYS 130 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1yajH1 LYS 130 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1yajH1 ASN 131 H 0.01 0.23 0.15 -0.55 8.53 8.38 1yajH1 ASN 131 HA 0.02 -0.02 0.43 -0.75 4.76 4.43 1yajH1 ASN 131 HB2 0.03 0.14 -0.17 -0.04 2.88 2.85 1yajH1 ASN 131 HB3 0.04 0.04 -0.04 -0.04 2.79 2.78 1yajH1 ASN 131 HD21 0.03 -0.15 -0.00 -0.04 7.03 6.87 1yajH1 ASN 131 HD22 0.03 0.22 -0.15 -0.04 7.74 7.81 1yajH1 ARG 132 H 0.02 0.13 -0.03 -0.55 8.46 8.02 1yajH1 ARG 132 HA 0.03 0.24 0.34 -0.75 4.34 4.19 1yajH1 ARG 132 HB2 0.00 -0.08 -0.02 -0.04 1.90 1.76 1yajH1 ARG 132 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 1yajH1 ARG 132 HG2 0.00 -0.07 -0.07 -0.04 1.67 1.49 1yajH1 ARG 132 HG3 0.02 0.24 -0.23 -0.04 1.67 1.65 1yajH1 ARG 132 HD2 0.00 -0.15 -0.40 -0.04 3.22 2.63 1yajH1 ARG 132 HD3 -0.00 -0.05 -0.11 -0.04 3.22 3.01 1yajH1 LEU 133 H 0.04 0.94 0.28 -0.55 8.37 9.08 1yajH1 LEU 133 HA 0.02 0.13 0.72 -0.75 4.35 4.46 1yajH1 LEU 133 HB2 0.05 -0.05 0.06 -0.04 1.64 1.66 1yajH1 LEU 133 HB3 0.03 0.19 0.11 -0.04 1.64 1.93 1yajH1 LEU 133 HG 0.03 -0.11 -0.04 -0.04 1.64 1.49 1yajH1 LEU 133 HD13 0.04 -0.01 -0.28 -0.04 0.93 0.63 1yajH1 LEU 133 HD23 0.02 0.09 0.05 -0.04 0.89 1.01 1yajH1 PRO 134 HA 0.03 0.04 0.47 -0.51 4.44 4.47 1yajH1 PRO 134 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 1yajH1 PRO 134 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1yajH1 PRO 134 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 1yajH1 PRO 134 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1yajH1 PRO 134 HD2 0.01 0.17 0.33 -0.04 3.68 4.15 1yajH1 PRO 134 HD3 0.00 0.12 0.26 -0.04 3.65 3.99 1yajH1 VAL 135 H 0.06 0.59 0.26 -0.55 8.24 8.60 1yajH1 VAL 135 HA 0.08 0.24 1.05 -0.75 4.13 4.75 1yajH1 VAL 135 HB 0.10 -0.05 0.01 -0.04 2.12 2.14 1yajH1 VAL 135 HG13 0.11 -0.02 -0.16 -0.04 0.97 0.86 1yajH1 VAL 135 HG23 0.08 0.01 -0.22 -0.04 0.95 0.77 1yajH1 MET 136 H 0.13 0.63 0.24 -0.55 8.47 8.93 1yajH1 MET 136 HA 0.17 0.40 1.08 -0.75 4.52 5.41 1yajH1 MET 136 HB2 0.15 -0.07 0.08 -0.04 2.15 2.27 1yajH1 MET 136 HB3 0.15 -0.03 -0.06 -0.04 2.03 2.05 1yajH1 MET 136 HG2 -0.04 0.11 -0.17 -0.04 2.63 2.49 1yajH1 MET 136 HG3 0.02 -0.01 -0.47 -0.04 2.56 2.06 1yajH1 MET 136 HE3 -0.42 0.01 -0.24 -0.04 2.10 1.41 1yajH1 VAL 137 H 0.22 0.34 0.06 -0.55 8.24 8.31 1yajH1 VAL 137 HA 0.18 0.19 0.78 -0.75 4.13 4.52 1yajH1 VAL 137 HB 0.06 -0.06 0.05 -0.04 2.12 2.13 1yajH1 VAL 137 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1yajH1 VAL 137 HG23 0.09 0.01 -0.11 -0.04 0.95 0.91 1yajH1 TRP 138 H 0.24 0.92 0.58 -0.55 7.97 9.17 1yajH1 TRP 138 HA -0.49 0.38 1.20 -0.75 4.62 4.96 1yajH1 TRP 138 HB2 -0.55 0.04 -0.07 -0.04 3.23 2.60 1yajH1 TRP 138 HB3 -0.05 0.00 0.10 -0.04 3.23 3.24 1yajH1 TRP 138 HD1 -0.23 -0.03 -0.11 -0.04 7.22 6.81 1yajH1 TRP 138 HE1 -1.81 -0.08 -0.14 -0.04 10.20 8.12 1yajH1 TRP 138 HE3 -2.29 0.14 -0.19 -0.04 7.59 5.21 1yajH1 TRP 138 HZ2 -0.58 -0.11 -0.08 -0.04 7.44 6.62 1yajH1 TRP 138 HZ3 0.06 -0.00 -0.32 -0.04 7.13 6.83 1yajH1 TRP 138 HH2 -0.04 -0.12 -0.18 -0.04 7.19 6.81 1yajH1 ILE 139 H -1.13 0.54 0.32 -0.55 8.25 7.43 1yajH1 ILE 139 HA -0.56 0.17 0.96 -0.75 4.18 4.00 1yajH1 ILE 139 HB -0.57 -0.09 0.13 -0.04 1.89 1.32 1yajH1 ILE 139 HG12 -0.30 0.06 -0.31 -0.04 1.49 0.89 1yajH1 ILE 139 HG13 -0.36 0.08 -0.16 -0.04 1.21 0.72 1yajH1 ILE 139 HG23 -0.36 0.03 -0.08 -0.04 0.93 0.48 1yajH1 ILE 139 HD13 -0.28 -0.01 -0.15 -0.04 0.88 0.41 1yajH1 HIS 140 H -0.63 0.21 0.10 -0.55 8.41 7.55 1yajH1 HIS 140 HA -0.49 0.04 0.43 -0.75 4.63 3.86 1yajH1 HIS 140 HB2 0.33 -0.11 0.16 -0.04 3.26 3.60 1yajH1 HIS 140 HB3 0.15 0.11 0.06 -0.04 3.20 3.47 1yajH1 HIS 140 HD2 0.15 -0.04 -0.64 -0.04 6.97 6.40 1yajH1 HIS 140 HE1 -0.08 -0.00 -0.20 -0.04 7.75 7.43 1yajH1 GLY 141 H 0.29 0.10 0.13 -0.55 8.43 8.40 1yajH1 GLY 141 HA2 0.17 0.15 0.90 -0.51 4.01 4.71 1yajH1 GLY 141 HA3 0.17 -0.06 0.46 -0.51 4.01 4.07 1yajH1 GLY 142 H 0.20 -0.10 0.28 -0.55 8.43 8.26 1yajH1 GLY 142 HA2 0.15 0.05 0.33 -0.51 4.01 4.03 1yajH1 GLY 142 HA3 0.09 0.48 0.94 -0.51 4.01 5.01 1yajH1 GLY 143 H 0.11 -0.07 0.25 -0.55 8.43 8.17 1yajH1 GLY 143 HA2 0.02 0.05 0.38 -0.51 4.01 3.94 1yajH1 GLY 143 HA3 0.02 0.14 0.36 -0.51 4.01 4.03 1yajH1 LEU 144 H 0.10 -0.01 -0.72 -0.55 8.37 7.20 1yajH1 LEU 144 HA 0.22 0.05 0.17 -0.75 4.35 4.04 1yajH1 LEU 144 HB2 -0.27 0.33 0.10 -0.04 1.64 1.75 1yajH1 LEU 144 HB3 -0.58 -0.00 0.14 -0.04 1.64 1.16 1yajH1 LEU 144 HG -0.14 -0.17 -0.40 -0.04 1.64 0.89 1yajH1 LEU 144 HD13 -0.73 0.02 -0.05 -0.04 0.93 0.14 1yajH1 LEU 144 HD23 0.06 0.01 -0.11 -0.04 0.89 0.82 1yajH1 MET 145 H 0.06 0.76 -0.15 -0.55 8.47 8.60 1yajH1 MET 145 HA 0.12 0.03 0.98 -0.75 4.52 4.89 1yajH1 MET 145 HB2 0.06 0.02 -0.02 -0.04 2.15 2.17 1yajH1 MET 145 HB3 0.11 -0.11 0.00 -0.04 2.03 1.99 1yajH1 MET 145 HG2 -0.06 0.26 -0.16 -0.04 2.63 2.63 1yajH1 MET 145 HG3 -0.00 -0.01 -0.06 -0.04 2.56 2.44 1yajH1 MET 145 HE3 0.24 -0.02 0.11 -0.04 2.10 2.38 1yajH1 VAL 146 H 0.05 0.44 0.25 -0.55 8.24 8.43 1yajH1 VAL 146 HA 0.01 0.21 0.65 -0.75 4.13 4.26 1yajH1 VAL 146 HB -0.01 -0.06 0.06 -0.04 2.12 2.07 1yajH1 VAL 146 HG13 0.06 -0.04 -0.27 -0.04 0.97 0.68 1yajH1 VAL 146 HG23 0.03 0.01 -0.13 -0.04 0.95 0.81 1yajH1 GLY 147 H -0.09 0.15 0.10 -0.55 8.43 8.04 1yajH1 GLY 147 HA2 -0.18 -0.02 0.30 -0.51 4.01 3.60 1yajH1 GLY 147 HA3 -0.66 0.35 0.91 -0.51 4.01 4.11 1yajH1 ALA 148 H -0.20 0.25 0.16 -0.55 8.40 8.06 1yajH1 ALA 148 HA 0.19 0.12 0.52 -0.75 4.34 4.42 1yajH1 ALA 148 HB3 0.04 0.05 -0.13 -0.04 1.41 1.33 1yajH1 ALA 149 H 0.27 0.25 0.11 -0.55 8.40 8.48 1yajH1 ALA 149 HA 0.44 0.08 0.53 -0.75 4.34 4.64 1yajH1 ALA 149 HB3 0.21 0.10 -0.12 -0.04 1.41 1.55 1yajH1 SER 150 H 0.20 0.12 -0.07 -0.55 8.46 8.17 1yajH1 SER 150 HA 0.33 0.12 0.28 -0.75 4.49 4.47 1yajH1 SER 150 HB2 0.00 0.02 -0.15 -0.04 3.95 3.78 1yajH1 SER 150 HB3 0.16 0.01 0.02 -0.04 3.93 4.08 1yajH1 THR 151 H 0.18 0.08 -0.99 -0.55 8.28 7.00 1yajH1 THR 151 HA -0.13 0.09 0.45 -0.75 4.39 4.04 1yajH1 THR 151 HB 0.04 0.16 0.02 -0.04 4.32 4.50 1yajH1 THR 151 HG23 -0.90 -0.02 -0.21 -0.04 1.22 0.04 1yajH1 TYR 152 H 0.32 0.45 -0.11 -0.55 8.29 8.40 1yajH1 TYR 152 HA -0.36 0.06 0.79 -0.75 4.56 4.29 1yajH1 TYR 152 HB2 -0.15 0.07 0.08 -0.04 3.06 3.02 1yajH1 TYR 152 HB3 -1.09 0.03 -0.11 -0.04 2.98 1.77 1yajH1 TYR 152 HD2 -0.87 0.09 -0.01 -0.04 7.15 6.32 1yajH1 TYR 152 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1yajH1 ASP 153 H -0.11 0.17 0.07 -0.55 8.40 7.98 1yajH1 ASP 153 HA -0.07 0.14 0.70 -0.75 4.63 4.64 1yajH1 ASP 153 HB2 0.01 0.09 -0.06 -0.04 2.71 2.70 1yajH1 ASP 153 HB3 -0.06 0.04 0.04 -0.04 2.70 2.69 1yajH1 GLY 154 H -1.26 0.21 0.03 -0.55 8.43 6.88 1yajH1 GLY 154 HA2 -0.08 0.17 0.47 -0.51 4.01 4.06 1yajH1 GLY 154 HA3 -0.29 0.10 0.20 -0.51 4.01 3.52 1yajH1 LEU 155 H -0.56 0.05 -0.27 -0.55 8.37 7.05 1yajH1 LEU 155 HA -0.08 0.06 0.19 -0.75 4.35 3.77 1yajH1 LEU 155 HB2 -0.07 -0.01 0.00 -0.04 1.64 1.52 1yajH1 LEU 155 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 1yajH1 LEU 155 HG -0.01 0.02 -0.26 -0.04 1.64 1.35 1yajH1 LEU 155 HD13 0.08 0.00 -0.12 -0.04 0.93 0.86 1yajH1 LEU 155 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 1yajH1 ALA 156 H -0.03 0.16 -0.23 -0.55 8.40 7.75 1yajH1 ALA 156 HA -0.02 0.01 0.30 -0.75 4.34 3.89 1yajH1 ALA 156 HB3 0.11 0.03 0.02 -0.04 1.41 1.53 1yajH1 LEU 157 H -0.05 0.17 -0.21 -0.55 8.37 7.74 1yajH1 LEU 157 HA -0.08 -0.00 0.24 -0.75 4.35 3.76 1yajH1 LEU 157 HB2 -0.23 0.06 0.08 -0.04 1.64 1.51 1yajH1 LEU 157 HB3 -0.17 0.01 0.04 -0.04 1.64 1.48 1yajH1 LEU 157 HG -0.10 0.03 -0.30 -0.04 1.64 1.23 1yajH1 LEU 157 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.75 1yajH1 LEU 157 HD23 -0.36 0.00 -0.14 -0.04 0.89 0.35 1yajH1 ALA 158 H -0.09 0.73 -0.36 -0.55 8.40 8.13 1yajH1 ALA 158 HA -0.03 0.07 0.38 -0.75 4.34 4.00 1yajH1 ALA 158 HB3 0.01 -0.03 -0.03 -0.04 1.41 1.31 1yajH1 ALA 159 H -0.22 0.73 0.12 -0.55 8.40 8.48 1yajH1 ALA 159 HA -0.45 0.01 0.43 -0.75 4.34 3.58 1yajH1 ALA 159 HB3 -0.97 -0.04 0.08 -0.04 1.41 0.44 1yajH1 HIS 160 H -0.35 0.60 -0.03 -0.55 8.41 8.09 1yajH1 HIS 160 HA 0.04 -0.03 0.27 -0.75 4.63 4.16 1yajH1 HIS 160 HB2 -0.20 0.08 -0.12 -0.04 3.26 2.99 1yajH1 HIS 160 HB3 -0.12 -0.01 -0.13 -0.04 3.20 2.90 1yajH1 HIS 160 HD2 -0.49 -0.11 -0.16 -0.04 6.97 6.17 1yajH1 HIS 160 HE1 -0.25 -0.03 -0.04 -0.04 7.75 7.38 1yajH1 GLU 161 H -0.04 0.68 -0.12 -0.55 8.60 8.58 1yajH1 GLU 161 HA 0.02 0.15 0.88 -0.75 4.29 4.59 1yajH1 GLU 161 HB2 -0.02 0.10 0.02 -0.04 2.09 2.15 1yajH1 GLU 161 HB3 0.00 -0.05 0.06 -0.04 1.99 1.95 1yajH1 GLU 161 HG2 -0.02 -0.07 -0.15 -0.04 2.34 2.06 1yajH1 GLU 161 HG3 -0.00 0.11 -0.09 -0.04 2.34 2.31 1yajH1 ASN 162 H -0.09 0.41 -0.23 -0.55 8.53 8.08 1yajH1 ASN 162 HA -0.05 0.04 0.36 -0.75 4.76 4.36 1yajH1 ASN 162 HB2 -0.00 -0.01 -0.18 -0.04 2.88 2.64 1yajH1 ASN 162 HB3 0.00 0.14 0.21 -0.04 2.79 3.10 1yajH1 ASN 162 HD21 0.02 -0.09 0.01 -0.04 7.03 6.93 1yajH1 ASN 162 HD22 0.01 -0.01 0.04 -0.04 7.74 7.75 1yajH1 VAL 163 H -0.01 0.33 0.08 -0.55 8.24 8.09 1yajH1 VAL 163 HA 0.03 0.18 0.69 -0.75 4.13 4.27 1yajH1 VAL 163 HB 0.03 0.07 -0.17 -0.04 2.12 2.01 1yajH1 VAL 163 HG13 0.00 0.03 -0.36 -0.04 0.97 0.60 1yajH1 VAL 163 HG23 -0.00 -0.04 -0.31 -0.04 0.95 0.56 1yajH1 VAL 164 H 0.06 0.61 0.16 -0.55 8.24 8.52 1yajH1 VAL 164 HA 0.11 0.24 0.83 -0.75 4.13 4.55 1yajH1 VAL 164 HB 0.09 -0.03 0.12 -0.04 2.12 2.26 1yajH1 VAL 164 HG13 0.11 -0.04 -0.26 -0.04 0.97 0.74 1yajH1 VAL 164 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.82 1yajH1 VAL 165 H 0.17 0.65 0.38 -0.55 8.24 8.89 1yajH1 VAL 165 HA 0.17 0.22 0.90 -0.75 4.13 4.67 1yajH1 VAL 165 HB 0.20 -0.13 0.13 -0.04 2.12 2.27 1yajH1 VAL 165 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 1yajH1 VAL 165 HG23 0.02 0.06 -0.14 -0.04 0.95 0.85 1yajH1 VAL 166 H 0.22 0.71 0.28 -0.55 8.24 8.90 1yajH1 VAL 166 HA 0.14 0.32 1.11 -0.75 4.13 4.95 1yajH1 VAL 166 HB 0.12 -0.01 0.01 -0.04 2.12 2.20 1yajH1 VAL 166 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.66 1yajH1 VAL 166 HG23 0.06 -0.00 -0.27 -0.04 0.95 0.69 1yajH1 THR 167 H 0.18 0.57 0.33 -0.55 8.28 8.82 1yajH1 THR 167 HA 0.27 0.21 1.10 -0.75 4.39 5.21 1yajH1 THR 167 HB 0.34 -0.02 0.14 -0.04 4.32 4.74 1yajH1 THR 167 HG23 0.35 0.04 -0.08 -0.04 1.22 1.49 1yajH1 ILE 168 H 0.00 0.39 0.28 -0.55 8.25 8.37 1yajH1 ILE 168 HA -0.00 0.18 1.06 -0.75 4.18 4.66 1yajH1 ILE 168 HB -0.24 0.08 0.06 -0.04 1.89 1.76 1yajH1 ILE 168 HG12 -0.17 0.03 -0.10 -0.04 1.49 1.21 1yajH1 ILE 168 HG13 -0.09 0.06 0.10 -0.04 1.21 1.24 1yajH1 ILE 168 HG23 -0.27 -0.01 -0.12 -0.04 0.93 0.50 1yajH1 ILE 168 HD13 -0.15 -0.03 -0.22 -0.04 0.88 0.44 1yajH1 GLN 169 H 0.13 0.35 0.28 -0.55 8.47 8.68 1yajH1 GLN 169 HA -0.00 0.06 0.90 -0.75 4.36 4.57 1yajH1 GLN 169 HB2 0.19 0.18 0.28 -0.04 2.15 2.77 1yajH1 GLN 169 HB3 0.11 -0.01 0.08 -0.04 2.02 2.15 1yajH1 GLN 169 HG2 0.21 -0.13 0.10 -0.04 2.40 2.54 1yajH1 GLN 169 HG3 0.16 0.02 -0.18 -0.04 2.39 2.35 1yajH1 GLN 169 HE21 0.12 0.48 0.16 -0.04 6.97 7.69 1yajH1 GLN 169 HE22 0.16 0.43 0.22 -0.04 7.69 8.45 1yajH1 TYR 170 H -0.28 0.27 0.10 -0.55 8.29 7.83 1yajH1 TYR 170 HA 0.15 0.17 0.74 -0.75 4.56 4.86 1yajH1 TYR 170 HB2 0.06 0.08 0.04 -0.04 3.06 3.20 1yajH1 TYR 170 HB3 0.01 0.04 -0.30 -0.04 2.98 2.69 1yajH1 TYR 170 HD2 -0.04 0.07 -0.26 -0.04 7.15 6.88 1yajH1 TYR 170 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.60 1yajH1 ARG 171 H 0.17 0.16 0.06 -0.55 8.46 8.30 1yajH1 ARG 171 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 1yajH1 ARG 171 HB2 0.08 -0.02 -0.02 -0.04 1.90 1.91 1yajH1 ARG 171 HB3 0.08 0.00 -0.41 -0.04 1.80 1.42 1yajH1 ARG 171 HG2 0.07 -0.05 -0.06 -0.04 1.67 1.58 1yajH1 ARG 171 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.59 1yajH1 ARG 171 HD2 0.06 0.26 0.10 -0.04 3.22 3.60 1yajH1 ARG 171 HD3 -0.03 0.02 0.07 -0.04 3.22 3.24 1yajH1 LEU 172 H 0.12 0.12 0.06 -0.55 8.37 8.13 1yajH1 LEU 172 HA 0.36 0.25 0.87 -0.75 4.35 5.07 1yajH1 LEU 172 HB2 0.13 0.09 -0.19 -0.04 1.64 1.63 1yajH1 LEU 172 HB3 0.16 -0.04 -0.31 -0.04 1.64 1.40 1yajH1 LEU 172 HG -0.09 0.03 -0.23 -0.04 1.64 1.30 1yajH1 LEU 172 HD13 -0.06 -0.00 -0.39 -0.04 0.93 0.44 1yajH1 LEU 172 HD23 -0.23 0.01 -0.37 -0.04 0.89 0.26 1yajH1 GLY 173 H 0.33 0.70 0.32 -0.55 8.43 9.24 1yajH1 GLY 173 HA2 0.17 0.12 0.40 -0.51 4.01 4.19 1yajH1 GLY 173 HA3 0.29 0.01 0.47 -0.51 4.01 4.27 1yajH1 ILE 174 H 0.14 0.16 0.19 -0.55 8.25 8.19 1yajH1 ILE 174 HA 0.21 0.04 0.37 -0.75 4.18 4.05 1yajH1 ILE 174 HB -0.67 -0.01 0.10 -0.04 1.89 1.27 1yajH1 ILE 174 HG12 0.13 0.04 0.06 -0.04 1.49 1.69 1yajH1 ILE 174 HG13 0.09 -0.10 0.19 -0.04 1.21 1.35 1yajH1 ILE 174 HG23 -0.13 0.02 -0.04 -0.04 0.93 0.74 1yajH1 ILE 174 HD13 -0.14 0.04 0.00 -0.04 0.88 0.74 1yajH1 TRP 175 H 0.24 0.13 -0.17 -0.55 7.97 7.63 1yajH1 TRP 175 HA 0.07 0.05 0.35 -0.75 4.62 4.34 1yajH1 TRP 175 HB2 0.03 0.21 0.09 -0.04 3.23 3.53 1yajH1 TRP 175 HB3 -0.05 -0.02 0.06 -0.04 3.23 3.17 1yajH1 TRP 175 HD1 -0.22 0.08 0.04 -0.04 7.22 7.08 1yajH1 TRP 175 HE1 -0.08 0.02 -0.04 -0.04 10.20 10.05 1yajH1 TRP 175 HE3 0.07 0.19 -0.01 -0.04 7.59 7.80 1yajH1 TRP 175 HZ2 -0.00 -0.04 0.05 -0.04 7.44 7.41 1yajH1 TRP 175 HZ3 0.07 0.00 -0.17 -0.04 7.13 6.99 1yajH1 TRP 175 HH2 0.03 -0.03 -0.28 -0.04 7.19 6.87 1yajH1 GLY 176 H 0.26 0.62 -0.68 -0.55 8.43 8.08 1yajH1 GLY 176 HA2 0.11 0.18 0.85 -0.51 4.01 4.64 1yajH1 GLY 176 HA3 -0.32 0.07 -0.20 -0.51 4.01 3.05 1yajH1 PHE 177 H 0.29 0.48 -0.05 -0.55 8.34 8.51 1yajH1 PHE 177 HA 0.02 -0.09 0.82 -0.75 4.62 4.61 1yajH1 PHE 177 HB2 0.03 0.17 0.03 -0.04 3.15 3.34 1yajH1 PHE 177 HB3 -0.04 0.17 0.07 -0.04 3.06 3.22 1yajH1 PHE 177 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.14 1yajH1 PHE 177 HE2 -0.26 -0.07 0.01 -0.04 7.38 7.02 1yajH1 PHE 177 HZ -0.03 -0.02 -0.08 -0.04 7.32 7.15 1yajH1 PHE 178 H 0.59 0.32 0.02 -0.55 8.34 8.71 1yajH1 PHE 178 HA 0.09 0.03 0.47 -0.75 4.62 4.45 1yajH1 PHE 178 HB2 0.06 0.02 0.18 -0.04 3.15 3.38 1yajH1 PHE 178 HB3 0.09 0.02 0.15 -0.04 3.06 3.27 1yajH1 PHE 178 HD2 -0.17 -0.01 -0.10 -0.04 7.28 6.96 1yajH1 PHE 178 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.11 1yajH1 PHE 178 HZ -0.09 -0.01 -0.08 -0.04 7.32 7.10 1yajH1 SER 179 H -0.46 0.21 0.23 -0.55 8.46 7.90 1yajH1 SER 179 HA -0.11 0.39 0.88 -0.75 4.49 4.89 1yajH1 SER 179 HB2 -0.19 0.03 0.01 -0.04 3.95 3.76 1yajH1 SER 179 HB3 -0.18 0.01 0.09 -0.04 3.93 3.82 1yajH1 THR 180 H -0.05 0.47 0.15 -0.55 8.28 8.31 1yajH1 THR 180 HA -0.17 0.17 0.66 -0.75 4.39 4.30 1yajH1 THR 180 HB 0.07 -0.08 0.03 -0.04 4.32 4.30 1yajH1 THR 180 HG23 0.18 0.06 -0.10 -0.04 1.22 1.32 1yajH1 GLY 181 H -0.07 0.25 -0.05 -0.55 8.43 8.01 1yajH1 GLY 181 HA2 -0.06 0.12 0.25 -0.51 4.01 3.81 1yajH1 GLY 181 HA3 -0.04 0.07 0.72 -0.51 4.01 4.24 1yajH1 ASP 182 H 0.00 -0.01 -0.17 -0.55 8.40 7.68 1yajH1 ASP 182 HA -0.05 0.34 0.90 -0.75 4.63 5.07 1yajH1 ASP 182 HB2 -0.13 -0.18 0.17 -0.04 2.71 2.53 1yajH1 ASP 182 HB3 -0.02 0.16 -0.16 -0.04 2.70 2.64 1yajH1 GLU 183 H -0.19 0.19 0.12 -0.55 8.60 8.17 1yajH1 GLU 183 HA -0.02 0.18 0.54 -0.75 4.29 4.23 1yajH1 GLU 183 HB2 -0.04 0.09 0.15 -0.04 2.09 2.24 1yajH1 GLU 183 HB3 -0.09 0.03 0.12 -0.04 1.99 2.01 1yajH1 GLU 183 HG2 -0.32 0.03 -0.26 -0.04 2.34 1.75 1yajH1 GLU 183 HG3 -0.10 0.06 -0.01 -0.04 2.34 2.25 1yajH1 HIS 184 H -0.20 -0.05 -0.44 -0.55 8.41 7.17 1yajH1 HIS 184 HA 0.10 0.22 0.55 -0.75 4.63 4.75 1yajH1 HIS 184 HB2 0.09 -0.06 -0.22 -0.04 3.26 3.03 1yajH1 HIS 184 HB3 0.09 0.10 -0.05 -0.04 3.20 3.29 1yajH1 HIS 184 HD2 0.05 0.16 -0.06 -0.04 6.97 7.08 1yajH1 HIS 184 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 1yajH1 SER 185 H 0.17 0.12 -0.43 -0.55 8.46 7.78 1yajH1 SER 185 HA 0.67 0.26 0.33 -0.75 4.49 5.00 1yajH1 SER 185 HB2 0.31 0.25 -0.05 -0.04 3.95 4.42 1yajH1 SER 185 HB3 0.25 -0.31 0.00 -0.04 3.93 3.82 1yajH1 ARG 186 H 0.20 0.21 0.05 -0.55 8.46 8.36 1yajH1 ARG 186 HA -0.06 0.04 0.33 -0.75 4.34 3.90 1yajH1 ARG 186 HB2 -0.21 0.02 0.09 -0.04 1.90 1.76 1yajH1 ARG 186 HB3 -0.19 -0.04 -0.09 -0.04 1.80 1.44 1yajH1 ARG 186 HG2 -0.03 0.01 -0.09 -0.04 1.67 1.52 1yajH1 ARG 186 HG3 0.03 0.01 0.05 -0.04 1.67 1.73 1yajH1 ARG 186 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.02 1yajH1 ARG 186 HD3 -0.06 0.12 0.02 -0.04 3.22 3.26 1yajH1 GLY 187 H -1.35 0.15 -0.20 -0.55 8.43 6.48 1yajH1 GLY 187 HA2 -1.03 0.18 -0.05 -0.51 4.01 2.60 1yajH1 GLY 187 HA3 -0.44 0.20 0.74 -0.51 4.01 3.99 1yajH1 ASN 188 H -0.22 0.30 0.08 -0.55 8.53 8.15 1yajH1 ASN 188 HA 0.13 0.04 0.36 -0.75 4.76 4.54 1yajH1 ASN 188 HB2 -0.19 0.15 -0.25 -0.04 2.88 2.55 1yajH1 ASN 188 HB3 0.09 -0.10 0.17 -0.04 2.79 2.91 1yajH1 ASN 188 HD21 -0.05 0.51 0.18 -0.04 7.03 7.63 1yajH1 ASN 188 HD22 -0.07 -0.18 -0.01 -0.04 7.74 7.44 1yajH1 TRP 189 H -0.85 0.07 -0.67 -0.55 7.97 5.98 1yajH1 TRP 189 HA 0.02 0.05 0.23 -0.75 4.62 4.17 1yajH1 TRP 189 HB2 -0.15 0.01 0.06 -0.04 3.23 3.11 1yajH1 TRP 189 HB3 -0.01 0.05 0.01 -0.04 3.23 3.25 1yajH1 TRP 189 HD1 0.17 -0.14 -0.50 -0.04 7.22 6.71 1yajH1 TRP 189 HE1 0.25 0.40 -0.04 -0.04 10.20 10.77 1yajH1 TRP 189 HE3 0.06 -0.01 -0.31 -0.04 7.59 7.29 1yajH1 TRP 189 HZ2 0.14 -0.13 -0.12 -0.04 7.44 7.29 1yajH1 TRP 189 HZ3 0.07 -0.01 -0.10 -0.04 7.13 7.05 1yajH1 TRP 189 HH2 0.09 -0.05 -0.05 -0.04 7.19 7.14 1yajH1 GLY 190 H -0.62 0.59 -0.19 -0.55 8.43 7.67 1yajH1 GLY 190 HA2 0.06 -0.05 0.38 -0.51 4.01 3.90 1yajH1 GLY 190 HA3 -0.28 0.13 0.23 -0.51 4.01 3.58 1yajH1 HIS 191 H 0.01 0.11 -0.10 -0.55 8.41 7.89 1yajH1 HIS 191 HA -0.06 0.01 0.34 -0.75 4.63 4.17 1yajH1 HIS 191 HB2 0.03 0.10 0.12 -0.04 3.26 3.48 1yajH1 HIS 191 HB3 -0.02 0.02 -0.00 -0.04 3.20 3.16 1yajH1 HIS 191 HD2 0.08 -0.05 0.06 -0.04 6.97 7.02 1yajH1 HIS 191 HE1 -0.13 -0.03 -0.08 -0.04 7.75 7.47 1yajH1 LEU 192 H 0.13 0.67 -0.37 -0.55 8.37 8.26 1yajH1 LEU 192 HA 0.11 -0.01 0.41 -0.75 4.35 4.10 1yajH1 LEU 192 HB2 0.22 0.24 0.14 -0.04 1.64 2.20 1yajH1 LEU 192 HB3 0.18 -0.01 0.02 -0.04 1.64 1.79 1yajH1 LEU 192 HG 0.06 0.05 -0.06 -0.04 1.64 1.65 1yajH1 LEU 192 HD13 0.24 -0.02 -0.09 -0.04 0.93 1.03 1yajH1 LEU 192 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.86 1yajH1 ASP 193 H 0.16 0.49 -0.06 -0.55 8.40 8.44 1yajH1 ASP 193 HA 0.25 0.05 0.44 -0.75 4.63 4.63 1yajH1 ASP 193 HB2 0.24 0.09 0.23 -0.04 2.71 3.23 1yajH1 ASP 193 HB3 0.40 -0.01 0.11 -0.04 2.70 3.16 1yajH1 GLN 194 H 0.05 0.39 -0.33 -0.55 8.47 8.04 1yajH1 GLN 194 HA -0.12 0.01 0.32 -0.75 4.36 3.81 1yajH1 GLN 194 HB2 -0.05 0.16 0.14 -0.04 2.15 2.35 1yajH1 GLN 194 HB3 -0.16 -0.03 -0.06 -0.04 2.02 1.73 1yajH1 GLN 194 HG2 -0.35 -0.04 -0.14 -0.04 2.40 1.83 1yajH1 GLN 194 HG3 -0.20 0.20 -0.12 -0.04 2.39 2.23 1yajH1 GLN 194 HE21 -0.57 -0.07 -0.09 -0.04 6.97 6.20 1yajH1 GLN 194 HE22 -1.59 0.01 -0.15 -0.04 7.69 5.92 1yajH1 VAL 195 H 0.03 0.56 -0.02 -0.55 8.24 8.26 1yajH1 VAL 195 HA 0.01 0.02 0.32 -0.75 4.13 3.72 1yajH1 VAL 195 HB 0.06 0.08 0.16 -0.04 2.12 2.38 1yajH1 VAL 195 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 1yajH1 VAL 195 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 1yajH1 ALA 196 H 0.11 0.60 -0.33 -0.55 8.40 8.24 1yajH1 ALA 196 HA 0.17 -0.02 0.34 -0.75 4.34 4.06 1yajH1 ALA 196 HB3 0.32 0.07 0.11 -0.04 1.41 1.87 1yajH1 ALA 197 H -0.16 0.67 -0.07 -0.55 8.40 8.28 1yajH1 ALA 197 HA -0.58 -0.03 0.44 -0.75 4.34 3.41 1yajH1 ALA 197 HB3 -0.68 0.01 0.08 -0.04 1.41 0.78 1yajH1 LEU 198 H -0.04 0.56 -0.21 -0.55 8.37 8.14 1yajH1 LEU 198 HA 0.05 -0.06 0.42 -0.75 4.35 4.01 1yajH1 LEU 198 HB2 0.05 0.23 0.21 -0.04 1.64 2.09 1yajH1 LEU 198 HB3 0.07 0.07 0.02 -0.04 1.64 1.75 1yajH1 LEU 198 HG -0.05 0.10 -0.07 -0.04 1.64 1.58 1yajH1 LEU 198 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 1yajH1 LEU 198 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1yajH1 ARG 199 H 0.10 0.63 0.02 -0.55 8.46 8.66 1yajH1 ARG 199 HA 0.08 0.04 0.39 -0.75 4.34 4.10 1yajH1 ARG 199 HB2 0.16 0.13 0.11 -0.04 1.90 2.25 1yajH1 ARG 199 HB3 0.10 0.00 0.03 -0.04 1.80 1.88 1yajH1 ARG 199 HG2 0.07 0.03 0.00 -0.04 1.67 1.74 1yajH1 ARG 199 HG3 0.10 0.00 -0.08 -0.04 1.67 1.65 1yajH1 ARG 199 HD2 0.07 -0.03 -0.03 -0.04 3.22 3.19 1yajH1 ARG 199 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.21 1yajH1 TRP 200 H 0.31 0.47 -0.46 -0.55 7.97 7.74 1yajH1 TRP 200 HA 0.10 -0.01 0.41 -0.75 4.62 4.36 1yajH1 TRP 200 HB2 0.18 0.15 0.18 -0.04 3.23 3.70 1yajH1 TRP 200 HB3 0.04 0.12 0.18 -0.04 3.23 3.53 1yajH1 TRP 200 HD1 0.26 0.08 0.04 -0.04 7.22 7.56 1yajH1 TRP 200 HE1 0.36 0.03 -0.02 -0.04 10.20 10.53 1yajH1 TRP 200 HE3 -0.01 0.07 -0.35 -0.04 7.59 7.27 1yajH1 TRP 200 HZ2 0.29 0.00 -0.12 -0.04 7.44 7.57 1yajH1 TRP 200 HZ3 -0.23 -0.01 -0.21 -0.04 7.13 6.63 1yajH1 TRP 200 HH2 -0.07 -0.00 -0.19 -0.04 7.19 6.89 1yajH1 VAL 201 H 0.36 0.61 0.05 -0.55 8.24 8.72 1yajH1 VAL 201 HA 0.29 -0.17 0.41 -0.75 4.13 3.91 1yajH1 VAL 201 HB 0.13 0.24 0.14 -0.04 2.12 2.59 1yajH1 VAL 201 HG13 0.12 -0.03 -0.07 -0.04 0.97 0.95 1yajH1 VAL 201 HG23 0.21 0.07 0.03 -0.04 0.95 1.22 1yajH1 GLN 202 H 0.06 0.48 -0.51 -0.55 8.47 7.96 1yajH1 GLN 202 HA 0.02 0.05 0.48 -0.75 4.36 4.17 1yajH1 GLN 202 HB2 0.02 0.19 0.19 -0.04 2.15 2.52 1yajH1 GLN 202 HB3 0.00 -0.08 0.02 -0.04 2.02 1.92 1yajH1 GLN 202 HG2 0.06 0.07 0.06 -0.04 2.40 2.54 1yajH1 GLN 202 HG3 0.04 -0.01 0.05 -0.04 2.39 2.42 1yajH1 GLN 202 HE21 0.14 0.25 0.13 -0.04 6.97 7.45 1yajH1 GLN 202 HE22 0.08 -0.10 0.01 -0.04 7.69 7.65 1yajH1 ASP 203 H -0.15 0.52 -0.06 -0.55 8.40 8.16 1yajH1 ASP 203 HA -0.13 0.20 0.98 -0.75 4.63 4.93 1yajH1 ASP 203 HB2 -0.27 -0.02 0.11 -0.04 2.71 2.49 1yajH1 ASP 203 HB3 -0.17 -0.08 0.20 -0.04 2.70 2.61 1yajH1 ASN 204 H -0.26 0.21 -0.32 -0.55 8.53 7.62 1yajH1 ASN 204 HA -0.31 0.14 0.98 -0.75 4.76 4.81 1yajH1 ASN 204 HB2 -1.79 0.17 -0.07 -0.04 2.88 1.15 1yajH1 ASN 204 HB3 -1.15 -0.08 -0.08 -0.04 2.79 1.44 1yajH1 ASN 204 HD21 -0.92 -0.06 -0.05 -0.04 7.03 5.96 1yajH1 ASN 204 HD22 -2.39 0.13 -0.06 -0.04 7.74 5.39 1yajH1 ILE 205 H -0.09 0.43 0.20 -0.55 8.25 8.24 1yajH1 ILE 205 HA 0.13 -0.03 0.22 -0.75 4.18 3.75 1yajH1 ILE 205 HB 0.11 -0.04 0.17 -0.04 1.89 2.09 1yajH1 ILE 205 HG12 0.09 0.03 -0.14 -0.04 1.49 1.44 1yajH1 ILE 205 HG13 0.10 -0.09 -0.04 -0.04 1.21 1.15 1yajH1 ILE 205 HG23 0.05 0.12 -0.25 -0.04 0.93 0.81 1yajH1 ILE 205 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.81 1yajH1 ALA 206 H -0.01 0.04 -0.84 -0.55 8.40 7.04 1yajH1 ALA 206 HA 0.04 0.42 0.57 -0.75 4.34 4.62 1yajH1 ALA 206 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 1yajH1 SER 207 H 0.06 0.73 -0.01 -0.55 8.46 8.69 1yajH1 SER 207 HA -0.06 0.11 0.60 -0.75 4.49 4.39 1yajH1 SER 207 HB2 -0.03 0.08 0.10 -0.04 3.95 4.06 1yajH1 SER 207 HB3 -0.27 -0.14 0.02 -0.04 3.93 3.51 1yajH1 PHE 208 H 0.27 0.32 -0.49 -0.55 8.34 7.88 1yajH1 PHE 208 HA -0.04 0.14 0.77 -0.75 4.62 4.74 1yajH1 PHE 208 HB2 0.02 0.09 -0.03 -0.04 3.15 3.18 1yajH1 PHE 208 HB3 -0.01 -0.04 0.04 -0.04 3.06 3.01 1yajH1 PHE 208 HD2 -0.26 0.03 -0.20 -0.04 7.28 6.81 1yajH1 PHE 208 HE2 -1.03 -0.02 -0.19 -0.04 7.38 6.10 1yajH1 PHE 208 HZ -0.06 -0.00 -0.17 -0.04 7.32 7.05 1yajH1 GLY 209 H 0.08 0.29 -0.26 -0.55 8.43 8.00 1yajH1 GLY 209 HA2 0.05 0.36 0.38 -0.51 4.01 4.29 1yajH1 GLY 209 HA3 0.08 0.02 0.55 -0.51 4.01 4.15 1yajH1 GLY 210 H 0.12 0.29 0.03 -0.55 8.43 8.33 1yajH1 GLY 210 HA2 0.07 0.30 0.78 -0.51 4.01 4.64 1yajH1 GLY 210 HA3 0.09 -0.04 0.15 -0.51 4.01 3.69 1yajH1 ASN 211 H 0.04 0.71 -0.12 -0.55 8.53 8.61 1yajH1 ASN 211 HA 0.01 0.11 0.48 -0.75 4.76 4.62 1yajH1 ASN 211 HB2 0.01 0.20 -0.28 -0.04 2.88 2.77 1yajH1 ASN 211 HB3 0.01 -0.00 -0.10 -0.04 2.79 2.65 1yajH1 ASN 211 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.85 1yajH1 ASN 211 HD22 -0.02 0.13 -0.05 -0.04 7.74 7.76 1yajH1 PRO 212 HA 0.06 0.07 0.26 -0.51 4.44 4.33 1yajH1 PRO 212 HB2 0.02 0.09 0.11 -0.04 2.28 2.46 1yajH1 PRO 212 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 1yajH1 PRO 212 HG2 -0.00 0.00 -0.02 -0.04 2.03 1.97 1yajH1 PRO 212 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 1yajH1 PRO 212 HD2 0.00 0.03 0.20 -0.04 3.68 3.86 1yajH1 PRO 212 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 1yajH1 GLY 213 H -0.01 0.03 -0.74 -0.55 8.43 7.16 1yajH1 GLY 213 HA2 0.04 0.23 0.79 -0.51 4.01 4.56 1yajH1 GLY 213 HA3 -0.13 -0.02 0.26 -0.51 4.01 3.61 1yajH1 SER 214 H 0.07 0.41 -0.27 -0.55 8.46 8.12 1yajH1 SER 214 HA -0.03 0.20 0.62 -0.75 4.49 4.52 1yajH1 SER 214 HB2 -0.06 -0.02 -0.16 -0.04 3.95 3.67 1yajH1 SER 214 HB3 0.01 -0.09 0.11 -0.04 3.93 3.92 1yajH1 VAL 215 H 0.52 0.16 -0.08 -0.55 8.24 8.29 1yajH1 VAL 215 HA 0.13 0.07 0.65 -0.75 4.13 4.22 1yajH1 VAL 215 HB 0.06 0.02 0.12 -0.04 2.12 2.28 1yajH1 VAL 215 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.86 1yajH1 VAL 215 HG23 0.13 0.01 -0.08 -0.04 0.95 0.97 1yajH1 THR 216 H 0.11 0.63 0.33 -0.55 8.28 8.80 1yajH1 THR 216 HA 0.11 0.15 1.06 -0.75 4.39 4.95 1yajH1 THR 216 HB 0.04 -0.06 0.19 -0.04 4.32 4.45 1yajH1 THR 216 HG23 0.04 -0.02 -0.31 -0.04 1.22 0.89 1yajH1 ILE 217 H 0.07 0.40 0.28 -0.55 8.25 8.45 1yajH1 ILE 217 HA 0.18 0.28 0.93 -0.75 4.18 4.81 1yajH1 ILE 217 HB -0.13 -0.06 0.04 -0.04 1.89 1.70 1yajH1 ILE 217 HG12 -0.30 0.19 0.20 -0.04 1.49 1.53 1yajH1 ILE 217 HG13 -0.18 -0.15 -0.18 -0.04 1.21 0.67 1yajH1 ILE 217 HG23 -0.14 0.00 -0.06 -0.04 0.93 0.69 1yajH1 ILE 217 HD13 -0.78 0.00 -0.08 -0.04 0.88 -0.02 1yajH1 PHE 218 H 0.24 0.56 0.38 -0.55 8.34 8.97 1yajH1 PHE 218 HA 0.01 0.13 0.68 -0.75 4.62 4.69 1yajH1 PHE 218 HB2 0.21 -0.04 0.07 -0.04 3.15 3.34 1yajH1 PHE 218 HB3 0.12 0.13 -0.22 -0.04 3.06 3.05 1yajH1 PHE 218 HD2 0.46 0.04 -0.17 -0.04 7.28 7.57 1yajH1 PHE 218 HE2 0.11 0.00 -0.35 -0.04 7.38 7.10 1yajH1 PHE 218 HZ -0.20 -0.01 -0.19 -0.04 7.32 6.88 1yajH1 GLY 219 H 0.03 0.54 0.36 -0.55 8.43 8.82 1yajH1 GLY 219 HA2 -1.60 0.16 0.73 -0.51 4.01 2.79 1yajH1 GLY 219 HA3 -0.59 0.09 0.12 -0.51 4.01 3.12 1yajH1 GLU 220 H -0.50 0.35 0.12 -0.55 8.60 8.03 1yajH1 GLU 220 HA 0.07 0.46 1.00 -0.75 4.29 5.07 1yajH1 GLU 220 HB2 0.43 0.07 -0.19 -0.04 2.09 2.36 1yajH1 GLU 220 HB3 0.09 -0.06 0.01 -0.04 1.99 1.98 1yajH1 GLU 220 HG2 0.07 0.12 0.03 -0.04 2.34 2.52 1yajH1 GLU 220 HG3 0.09 -0.04 -0.05 -0.04 2.34 2.30 1yajH1 SER 221 H 0.13 0.63 0.24 -0.55 8.46 8.91 1yajH1 SER 221 HA 0.34 0.46 0.51 -0.75 4.49 5.04 1yajH1 SER 221 HB2 0.34 0.04 0.03 -0.04 3.95 4.32 1yajH1 SER 221 HB3 0.23 -0.17 0.31 -0.04 3.93 4.26 1yajH1 ALA 222 H 0.15 -0.04 0.35 -0.55 8.40 8.31 1yajH1 ALA 222 HA 0.02 0.14 0.33 -0.75 4.34 4.07 1yajH1 ALA 222 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 1yajH1 GLY 223 H 0.00 0.46 -0.35 -0.55 8.43 7.99 1yajH1 GLY 223 HA2 -0.16 0.07 0.40 -0.51 4.01 3.82 1yajH1 GLY 223 HA3 -0.28 0.23 0.14 -0.51 4.01 3.60 1yajH1 GLY 224 H -0.04 0.20 -0.97 -0.55 8.43 7.08 1yajH1 GLY 224 HA2 -0.04 0.08 0.28 -0.51 4.01 3.82 1yajH1 GLY 224 HA3 0.02 0.01 -0.02 -0.51 4.01 3.52 1yajH1 GLU 225 H -0.02 0.33 -0.77 -0.55 8.60 7.59 1yajH1 GLU 225 HA -0.03 -0.03 0.04 -0.75 4.29 3.51 1yajH1 GLU 225 HB2 -0.03 -0.08 -0.14 -0.04 2.09 1.80 1yajH1 GLU 225 HB3 -0.03 0.19 -0.00 -0.04 1.99 2.11 1yajH1 GLU 225 HG2 -0.06 -0.08 -0.33 -0.04 2.34 1.82 1yajH1 GLU 225 HG3 -0.07 0.05 -0.14 -0.04 2.34 2.14 1yajH1 SER 226 H -0.07 0.41 -0.12 -0.55 8.46 8.13 1yajH1 SER 226 HA -0.03 0.01 0.31 -0.75 4.49 4.03 1yajH1 SER 226 HB2 -0.21 0.09 0.06 -0.04 3.95 3.85 1yajH1 SER 226 HB3 -0.11 -0.02 -0.04 -0.04 3.93 3.72 1yajH1 VAL 227 H -0.15 0.52 -0.26 -0.55 8.24 7.80 1yajH1 VAL 227 HA -0.25 0.04 0.21 -0.75 4.13 3.38 1yajH1 VAL 227 HB -0.05 0.08 -0.03 -0.04 2.12 2.08 1yajH1 VAL 227 HG13 -0.11 0.00 -0.22 -0.04 0.97 0.61 1yajH1 VAL 227 HG23 -0.17 0.10 -0.06 -0.04 0.95 0.78 1yajH1 SER 228 H -0.05 0.36 -0.45 -0.55 8.46 7.77 1yajH1 SER 228 HA -0.09 0.07 0.30 -0.75 4.49 4.02 1yajH1 SER 228 HB2 0.07 0.17 0.17 -0.04 3.95 4.32 1yajH1 SER 228 HB3 -0.03 0.14 0.08 -0.04 3.93 4.07 1yajH1 VAL 229 H -0.15 0.53 -0.26 -0.55 8.24 7.81 1yajH1 VAL 229 HA -0.15 -0.02 0.38 -0.75 4.13 3.59 1yajH1 VAL 229 HB -0.39 0.14 0.16 -0.04 2.12 1.98 1yajH1 VAL 229 HG13 -0.44 -0.03 -0.14 -0.04 0.97 0.31 1yajH1 VAL 229 HG23 -0.28 0.05 -0.04 -0.04 0.95 0.65 1yajH1 LEU 230 H -0.20 0.64 -0.09 -0.55 8.37 8.17 1yajH1 LEU 230 HA -0.07 -0.06 0.41 -0.75 4.35 3.87 1yajH1 LEU 230 HB2 -0.41 0.14 0.03 -0.04 1.64 1.35 1yajH1 LEU 230 HB3 -0.26 -0.00 0.03 -0.04 1.64 1.36 1yajH1 LEU 230 HG -0.19 0.15 -0.13 -0.04 1.64 1.42 1yajH1 LEU 230 HD13 -0.24 -0.02 -0.16 -0.04 0.93 0.47 1yajH1 LEU 230 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.69 1yajH1 VAL 231 H -0.12 0.30 -0.56 -0.55 8.24 7.32 1yajH1 VAL 231 HA 0.36 0.12 0.50 -0.75 4.13 4.36 1yajH1 VAL 231 HB -0.15 0.12 0.07 -0.04 2.12 2.12 1yajH1 VAL 231 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 1yajH1 VAL 231 HG23 -0.35 0.09 -0.08 -0.04 0.95 0.57 1yajH1 LEU 232 H -0.04 0.21 -0.14 -0.55 8.37 7.85 1yajH1 LEU 232 HA -0.09 0.19 0.68 -0.75 4.35 4.37 1yajH1 LEU 232 HB2 -0.08 -0.00 0.07 -0.04 1.64 1.59 1yajH1 LEU 232 HB3 -0.10 -0.09 0.07 -0.04 1.64 1.48 1yajH1 LEU 232 HG -0.04 0.12 -0.05 -0.04 1.64 1.63 1yajH1 LEU 232 HD13 -0.06 -0.06 -0.04 -0.04 0.93 0.72 1yajH1 LEU 232 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.71 1yajH1 SER 233 H 0.02 0.22 -0.26 -0.55 8.46 7.89 1yajH1 SER 233 HA -0.02 0.22 0.91 -0.75 4.49 4.84 1yajH1 SER 233 HB2 -0.05 -0.07 0.02 -0.04 3.95 3.81 1yajH1 SER 233 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 1yajH1 PRO 234 HA 0.22 0.10 0.42 -0.51 4.44 4.67 1yajH1 PRO 234 HB2 0.05 0.04 0.03 -0.04 2.28 2.37 1yajH1 PRO 234 HB3 0.09 -0.00 0.09 -0.04 2.02 2.16 1yajH1 PRO 234 HG2 0.00 -0.05 0.06 -0.04 2.03 2.00 1yajH1 PRO 234 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1yajH1 PRO 234 HD2 0.01 0.24 0.28 -0.04 3.68 4.16 1yajH1 PRO 234 HD3 -0.03 0.27 0.45 -0.04 3.65 4.31 1yajH1 LEU 235 H 0.06 0.13 -0.17 -0.55 8.37 7.84 1yajH1 LEU 235 HA 0.06 0.09 0.42 -0.75 4.35 4.17 1yajH1 LEU 235 HB2 0.05 -0.07 0.06 -0.04 1.64 1.64 1yajH1 LEU 235 HB3 0.06 0.02 -0.06 -0.04 1.64 1.61 1yajH1 LEU 235 HG 0.03 0.17 0.01 -0.04 1.64 1.81 1yajH1 LEU 235 HD13 0.04 -0.05 -0.17 -0.04 0.93 0.70 1yajH1 LEU 235 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1yajH1 ALA 236 H 0.10 0.14 -0.21 -0.55 8.40 7.89 1yajH1 ALA 236 HA 0.12 0.04 0.33 -0.75 4.34 4.08 1yajH1 ALA 236 HB3 0.29 0.06 0.10 -0.04 1.41 1.82 1yajH1 LYS 237 H 0.09 0.18 -0.95 -0.55 8.42 7.18 1yajH1 LYS 237 HA -0.02 -0.03 0.36 -0.75 4.32 3.87 1yajH1 LYS 237 HB2 0.06 0.00 0.13 -0.04 1.87 2.02 1yajH1 LYS 237 HB3 0.03 0.12 0.12 -0.04 1.79 2.02 1yajH1 LYS 237 HG2 -0.05 0.01 -0.32 -0.04 1.46 1.07 1yajH1 LYS 237 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.31 1yajH1 LYS 237 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1yajH1 LYS 237 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1yajH1 LYS 237 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.84 1yajH1 LYS 237 HE3 -0.07 0.00 -0.04 -0.04 2.99 2.84 1yajH1 ASN 238 H -0.05 0.12 0.22 -0.55 8.53 8.27 1yajH1 ASN 238 HA -0.05 0.03 0.37 -0.75 4.76 4.36 1yajH1 ASN 238 HB2 -0.03 0.21 0.03 -0.04 2.88 3.05 1yajH1 ASN 238 HB3 -0.01 -0.03 0.23 -0.04 2.79 2.93 1yajH1 ASN 238 HD21 -0.14 -0.06 -0.04 -0.04 7.03 6.75 1yajH1 ASN 238 HD22 -0.06 0.05 -0.09 -0.04 7.74 7.59 1yajH1 LEU 239 H -0.13 0.33 0.01 -0.55 8.37 8.04 1yajH1 LEU 239 HA 0.01 0.19 0.92 -0.75 4.35 4.72 1yajH1 LEU 239 HB2 0.20 0.14 0.03 -0.04 1.64 1.97 1yajH1 LEU 239 HB3 0.11 -0.15 0.03 -0.04 1.64 1.59 1yajH1 LEU 239 HG 0.05 0.24 -0.34 -0.04 1.64 1.55 1yajH1 LEU 239 HD13 0.08 -0.06 -0.06 -0.04 0.93 0.85 1yajH1 LEU 239 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1yajH1 PHE 240 H -0.45 0.16 0.15 -0.55 8.34 7.64 1yajH1 PHE 240 HA -0.36 0.13 0.54 -0.75 4.62 4.17 1yajH1 PHE 240 HB2 -0.12 0.03 0.14 -0.04 3.15 3.16 1yajH1 PHE 240 HB3 -0.10 0.02 -0.11 -0.04 3.06 2.83 1yajH1 PHE 240 HD2 -0.10 0.01 -0.24 -0.04 7.28 6.91 1yajH1 PHE 240 HE2 -0.11 0.04 -0.17 -0.04 7.38 7.10 1yajH1 PHE 240 HZ -0.09 0.08 -0.23 -0.04 7.32 7.03 1yajH1 HIS 241 H -0.07 0.76 0.33 -0.55 8.41 8.88 1yajH1 HIS 241 HA -0.18 0.15 0.94 -0.75 4.63 4.79 1yajH1 HIS 241 HB2 -0.05 0.07 -0.04 -0.04 3.26 3.20 1yajH1 HIS 241 HB3 -0.07 -0.00 0.14 -0.04 3.20 3.23 1yajH1 HIS 241 HD2 -0.05 -0.00 -0.09 -0.04 6.97 6.79 1yajH1 HIS 241 HE1 0.00 0.18 -0.10 -0.04 7.75 7.79 1yajH1 ARG 242 H 0.16 0.19 0.26 -0.55 8.46 8.52 1yajH1 ARG 242 HA 0.01 0.26 0.59 -0.75 4.34 4.44 1yajH1 ARG 242 HB2 -0.06 -0.11 -0.07 -0.04 1.90 1.62 1yajH1 ARG 242 HB3 -0.35 -0.01 -0.06 -0.04 1.80 1.34 1yajH1 ARG 242 HG2 -0.51 0.00 0.06 -0.04 1.67 1.18 1yajH1 ARG 242 HG3 -0.12 0.32 -0.85 -0.04 1.67 0.99 1yajH1 ARG 242 HD2 -0.14 -0.13 -0.08 -0.04 3.22 2.82 1yajH1 ARG 242 HD3 -0.37 0.20 0.04 -0.04 3.22 3.06 1yajH1 ALA 243 H 0.31 0.53 0.25 -0.55 8.40 8.94 1yajH1 ALA 243 HA 0.11 0.37 0.95 -0.75 4.34 5.01 1yajH1 ALA 243 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.24 1yajH1 ILE 244 H 0.15 0.28 0.21 -0.55 8.25 8.34 1yajH1 ILE 244 HA 0.03 0.16 0.86 -0.75 4.18 4.48 1yajH1 ILE 244 HB 0.16 -0.05 0.09 -0.04 1.89 2.05 1yajH1 ILE 244 HG12 -0.59 0.01 0.04 -0.04 1.49 0.91 1yajH1 ILE 244 HG13 0.10 0.07 -0.80 -0.04 1.21 0.54 1yajH1 ILE 244 HG23 -0.17 -0.03 -0.20 -0.04 0.93 0.49 1yajH1 ILE 244 HD13 -0.72 -0.01 -0.19 -0.04 0.88 -0.08 1yajH1 SER 245 H 0.01 0.61 0.27 -0.55 8.46 8.80 1yajH1 SER 245 HA 0.09 0.13 1.16 -0.75 4.49 5.11 1yajH1 SER 245 HB2 -0.05 -0.11 0.24 -0.04 3.95 3.99 1yajH1 SER 245 HB3 0.04 0.35 0.18 -0.04 3.93 4.46 1yajH1 GLU 246 H 0.15 0.69 0.33 -0.55 8.60 9.23 1yajH1 GLU 246 HA 0.21 0.13 0.89 -0.75 4.29 4.76 1yajH1 GLU 246 HB2 0.29 0.03 0.22 -0.04 2.09 2.59 1yajH1 GLU 246 HB3 0.31 -0.14 0.00 -0.04 1.99 2.13 1yajH1 GLU 246 HG2 0.65 -0.01 -0.14 -0.04 2.34 2.80 1yajH1 GLU 246 HG3 0.44 0.09 -0.19 -0.04 2.34 2.64 1yajH1 SER 247 H 0.04 0.88 0.42 -0.55 8.46 9.25 1yajH1 SER 247 HA 0.09 0.05 0.48 -0.75 4.49 4.36 1yajH1 SER 247 HB2 0.07 -0.03 0.22 -0.04 3.95 4.18 1yajH1 SER 247 HB3 -0.12 -0.02 0.29 -0.04 3.93 4.04 1yajH1 GLY 248 H 0.10 0.25 -0.26 -0.55 8.43 7.97 1yajH1 GLY 248 HA2 0.13 0.04 0.36 -0.51 4.01 4.03 1yajH1 GLY 248 HA3 0.11 0.07 0.16 -0.51 4.01 3.84 1yajH1 VAL 249 H -0.04 0.23 0.08 -0.55 8.24 7.96 1yajH1 VAL 249 HA 0.01 0.34 0.78 -0.75 4.13 4.51 1yajH1 VAL 249 HB -0.02 0.01 0.04 -0.04 2.12 2.10 1yajH1 VAL 249 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.69 1yajH1 VAL 249 HG23 -0.07 -0.02 -0.29 -0.04 0.95 0.52 1yajH1 ALA 250 H -0.01 0.25 0.09 -0.55 8.40 8.19 1yajH1 ALA 250 HA -0.07 0.11 0.32 -0.75 4.34 3.94 1yajH1 ALA 250 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 1yajH1 LEU 251 H -0.06 -0.03 -0.65 -0.55 8.37 7.09 1yajH1 LEU 251 HA -0.08 0.17 0.69 -0.75 4.35 4.39 1yajH1 LEU 251 HB2 -0.09 0.00 -0.05 -0.04 1.64 1.46 1yajH1 LEU 251 HB3 -0.10 0.02 0.07 -0.04 1.64 1.59 1yajH1 LEU 251 HG -0.04 -0.07 -0.15 -0.04 1.64 1.35 1yajH1 LEU 251 HD13 -0.05 0.07 -0.03 -0.04 0.93 0.87 1yajH1 LEU 251 HD23 -0.05 0.03 -0.13 -0.04 0.89 0.70 1yajH1 THR 252 H -0.11 0.39 -0.19 -0.55 8.28 7.82 1yajH1 THR 252 HA -0.22 0.17 0.46 -0.75 4.39 4.05 1yajH1 THR 252 HB -0.15 0.01 0.18 -0.04 4.32 4.31 1yajH1 THR 252 HG23 -0.30 -0.02 -0.02 -0.04 1.22 0.84 1yajH1 SER 253 H -0.15 0.33 0.37 -0.55 8.46 8.47 1yajH1 SER 253 HA -0.10 0.06 0.28 -0.75 4.49 3.97 1yajH1 SER 253 HB2 -0.14 -0.03 0.12 -0.04 3.95 3.86 1yajH1 SER 253 HB3 -0.11 0.03 -0.02 -0.04 3.93 3.78 1yajH1 VAL 254 H -0.16 0.13 -0.11 -0.55 8.24 7.56 1yajH1 VAL 254 HA -0.11 0.07 0.27 -0.75 4.13 3.61 1yajH1 VAL 254 HB -0.14 0.16 0.19 -0.04 2.12 2.29 1yajH1 VAL 254 HG13 -0.17 -0.05 -0.03 -0.04 0.97 0.68 1yajH1 VAL 254 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.79 1yajH1 LEU 255 H -0.13 0.28 -0.40 -0.55 8.37 7.58 1yajH1 LEU 255 HA -0.12 0.08 0.55 -0.75 4.35 4.11 1yajH1 LEU 255 HB2 -0.11 0.18 0.04 -0.04 1.64 1.72 1yajH1 LEU 255 HB3 -0.10 -0.11 0.02 -0.04 1.64 1.40 1yajH1 LEU 255 HG -0.10 -0.00 -0.03 -0.04 1.64 1.47 1yajH1 LEU 255 HD13 -0.05 -0.05 -0.03 -0.04 0.93 0.76 1yajH1 LEU 255 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.70 1yajH1 VAL 256 H -0.10 0.96 0.02 -0.55 8.24 8.57 1yajH1 VAL 256 HA -0.08 0.03 1.00 -0.75 4.13 4.33 1yajH1 VAL 256 HB -0.08 0.01 0.05 -0.04 2.12 2.06 1yajH1 VAL 256 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1yajH1 VAL 256 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68 1yajH1 LYS 257 H -0.07 0.51 0.16 -0.55 8.42 8.46 1yajH1 LYS 257 HA -0.06 0.10 0.52 -0.75 4.32 4.14 1yajH1 LYS 257 HB2 -0.06 -0.01 0.04 -0.04 1.87 1.80 1yajH1 LYS 257 HB3 -0.05 -0.03 -0.01 -0.04 1.79 1.66 1yajH1 LYS 257 HG2 -0.08 -0.05 -0.02 -0.04 1.46 1.26 1yajH1 LYS 257 HG3 -0.07 -0.04 0.00 -0.04 1.46 1.31 1yajH1 LYS 257 HD2 -0.06 0.08 -0.01 -0.04 1.69 1.67 1yajH1 LYS 257 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.50 1yajH1 LYS 257 HE2 -0.08 0.09 -0.11 -0.04 2.99 2.84 1yajH1 LYS 257 HE3 -0.05 0.03 -0.09 -0.04 2.99 2.83 1yajH1 LYS 258 H -0.04 0.24 0.18 -0.55 8.42 8.25 1yajH1 LYS 258 HA -0.04 0.10 0.83 -0.75 4.32 4.46 1yajH1 LYS 258 HB2 -0.02 0.01 0.02 -0.04 1.87 1.84 1yajH1 LYS 258 HB3 -0.02 -0.09 0.06 -0.04 1.79 1.70 1yajH1 LYS 258 HG2 -0.04 0.01 -0.15 -0.04 1.46 1.24 1yajH1 LYS 258 HG3 -0.04 0.21 -0.40 -0.04 1.46 1.18 1yajH1 LYS 258 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 1yajH1 LYS 258 HD3 -0.02 -0.09 -0.01 -0.04 1.68 1.52 1yajH1 LYS 258 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1yajH1 LYS 258 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.83 1yajH1 GLY 259 H -0.02 0.07 0.13 -0.55 8.43 8.06 1yajH1 GLY 259 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.84 1yajH1 GLY 259 HA3 -0.01 0.23 0.76 -0.51 4.01 4.47 1yajH1 ASP 260 H -0.01 0.12 0.16 -0.55 8.40 8.12 1yajH1 ASP 260 HA -0.02 0.05 0.53 -0.75 4.63 4.43 1yajH1 ASP 260 HB2 -0.01 0.03 0.17 -0.04 2.71 2.85 1yajH1 ASP 260 HB3 -0.01 0.03 0.24 -0.04 2.70 2.92 1yajH1 VAL 261 H -0.04 0.19 0.20 -0.55 8.24 8.04 1yajH1 VAL 261 HA -0.04 0.20 0.63 -0.75 4.13 4.16 1yajH1 VAL 261 HB -0.10 0.02 0.08 -0.04 2.12 2.08 1yajH1 VAL 261 HG13 -0.06 0.06 -0.11 -0.04 0.97 0.82 1yajH1 VAL 261 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.52 1yajH1 LYS 262 H -0.03 0.02 -0.22 -0.55 8.42 7.63 1yajH1 LYS 262 HA -0.05 0.16 0.39 -0.75 4.32 4.07 1yajH1 LYS 262 HB2 -0.01 0.02 0.14 -0.04 1.87 1.97 1yajH1 LYS 262 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 1yajH1 LYS 262 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.40 1yajH1 LYS 262 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.26 1yajH1 LYS 262 HD2 0.01 -0.07 0.10 -0.04 1.69 1.70 1yajH1 LYS 262 HD3 0.00 0.32 0.16 -0.04 1.68 2.12 1yajH1 LYS 262 HE2 0.03 0.03 -0.07 -0.04 2.99 2.94 1yajH1 LYS 262 HE3 0.05 -0.15 -0.02 -0.04 2.99 2.83 1yajH1 PRO 263 HA 0.00 0.03 0.43 -0.51 4.44 4.40 1yajH1 PRO 263 HB2 -0.00 0.10 0.01 -0.04 2.28 2.34 1yajH1 PRO 263 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 1yajH1 PRO 263 HG2 -0.00 0.10 0.05 -0.04 2.03 2.13 1yajH1 PRO 263 HG3 -0.00 0.00 0.03 -0.04 2.03 2.02 1yajH1 PRO 263 HD2 -0.02 0.39 -0.30 -0.04 3.68 3.72 1yajH1 PRO 263 HD3 -0.01 -0.03 -0.02 -0.04 3.65 3.55 1yajH1 LEU 264 H -0.02 0.29 -0.35 -0.55 8.37 7.75 1yajH1 LEU 264 HA 0.03 0.08 0.51 -0.75 4.35 4.22 1yajH1 LEU 264 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1yajH1 LEU 264 HB3 -0.05 0.16 0.12 -0.04 1.64 1.83 1yajH1 LEU 264 HG 0.01 0.10 -0.03 -0.04 1.64 1.68 1yajH1 LEU 264 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1yajH1 LEU 264 HD23 0.10 -0.01 0.03 -0.04 0.89 0.97 1yajH1 ALA 265 H -0.07 0.42 -0.06 -0.55 8.40 8.15 1yajH1 ALA 265 HA -0.07 0.03 0.43 -0.75 4.34 3.97 1yajH1 ALA 265 HB3 -0.15 0.11 0.16 -0.04 1.41 1.48 1yajH1 GLU 266 H 0.02 0.50 -0.15 -0.55 8.60 8.42 1yajH1 GLU 266 HA 0.06 0.03 0.46 -0.75 4.29 4.09 1yajH1 GLU 266 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 1yajH1 GLU 266 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1yajH1 GLU 266 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1yajH1 GLU 266 HG3 0.02 0.14 0.03 -0.04 2.34 2.49 1yajH1 GLN 267 H 0.04 0.51 -0.08 -0.55 8.47 8.39 1yajH1 GLN 267 HA 0.02 -0.02 0.36 -0.75 4.36 3.96 1yajH1 GLN 267 HB2 0.03 0.15 0.22 -0.04 2.15 2.50 1yajH1 GLN 267 HB3 0.05 0.11 0.11 -0.04 2.02 2.24 1yajH1 GLN 267 HG2 0.01 -0.04 0.10 -0.04 2.40 2.44 1yajH1 GLN 267 HG3 0.01 -0.06 0.08 -0.04 2.39 2.38 1yajH1 GLN 267 HE21 0.01 0.06 0.03 -0.04 6.97 7.04 1yajH1 GLN 267 HE22 0.00 -0.03 0.01 -0.04 7.69 7.62 1yajH1 ILE 268 H 0.10 0.33 -0.60 -0.55 8.25 7.54 1yajH1 ILE 268 HA 0.08 0.10 0.60 -0.75 4.18 4.20 1yajH1 ILE 268 HB 0.34 0.11 0.14 -0.04 1.89 2.44 1yajH1 ILE 268 HG12 0.22 -0.04 -0.00 -0.04 1.49 1.63 1yajH1 ILE 268 HG13 0.16 0.41 0.07 -0.04 1.21 1.80 1yajH1 ILE 268 HG23 0.13 -0.03 -0.15 -0.04 0.93 0.83 1yajH1 ILE 268 HD13 0.26 -0.04 -0.04 -0.04 0.88 1.02 1yajH1 ALA 269 H 0.12 0.58 0.01 -0.55 8.40 8.57 1yajH1 ALA 269 HA -0.05 -0.02 0.34 -0.75 4.34 3.86 1yajH1 ALA 269 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1yajH1 ILE 270 H 0.03 0.68 -0.28 -0.55 8.25 8.13 1yajH1 ILE 270 HA -0.00 0.12 0.43 -0.75 4.18 3.98 1yajH1 ILE 270 HB 0.01 0.07 0.06 -0.04 1.89 1.99 1yajH1 ILE 270 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.34 1yajH1 ILE 270 HG13 0.02 0.23 -0.03 -0.04 1.21 1.38 1yajH1 ILE 270 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1yajH1 ILE 270 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.69 1yajH1 THR 271 H 0.00 0.37 -0.17 -0.55 8.28 7.93 1yajH1 THR 271 HA -0.01 -0.01 0.33 -0.75 4.39 3.95 1yajH1 THR 271 HB -0.01 0.08 0.15 -0.04 4.32 4.50 1yajH1 THR 271 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.09 1yajH1 ALA 272 H -0.02 0.46 -0.40 -0.55 8.40 7.89 1yajH1 ALA 272 HA -0.04 -0.01 0.40 -0.75 4.34 3.94 1yajH1 ALA 272 HB3 -0.07 0.01 0.02 -0.04 1.41 1.32 1yajH1 GLY 273 H -0.02 0.36 -0.32 -0.55 8.43 7.90 1yajH1 GLY 273 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 1yajH1 GLY 273 HA3 -0.02 0.07 0.80 -0.51 4.01 4.35 1yajH1 CYS 274 H -0.02 0.55 0.23 -0.55 8.50 8.71 1yajH1 CYS 274 HA -0.02 0.13 0.85 -0.75 4.58 4.79 1yajH1 CYS 274 HB2 -0.05 0.18 0.11 -0.04 2.97 3.17 1yajH1 CYS 274 HB3 -0.03 0.01 0.06 -0.04 2.97 2.97 1yajH1 LYS 275 H -0.01 0.08 0.11 -0.55 8.42 8.05 1yajH1 LYS 275 HA 0.00 0.16 0.61 -0.75 4.32 4.34 1yajH1 LYS 275 HB2 0.01 -0.06 -0.00 -0.04 1.87 1.77 1yajH1 LYS 275 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 1yajH1 LYS 275 HG2 0.00 0.08 -0.03 -0.04 1.46 1.47 1yajH1 LYS 275 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 1yajH1 LYS 275 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.61 1yajH1 LYS 275 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1yajH1 LYS 275 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1yajH1 LYS 275 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1yajH1 THR 276 H 0.01 0.13 0.08 -0.55 8.28 7.96 1yajH1 THR 276 HA 0.02 0.26 0.91 -0.75 4.39 4.83 1yajH1 THR 276 HB 0.02 0.01 0.12 -0.04 4.32 4.42 1yajH1 THR 276 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1yajH1 THR 277 H 0.01 0.03 -0.05 -0.55 8.28 7.73 1yajH1 THR 277 HA 0.01 0.08 0.36 -0.75 4.39 4.08 1yajH1 THR 277 HB -0.00 -0.13 0.10 -0.04 4.32 4.25 1yajH1 THR 277 HG23 0.00 0.02 -0.04 -0.04 1.22 1.15 1yajH1 THR 278 H 0.00 0.02 -0.04 -0.55 8.28 7.71 1yajH1 THR 278 HA 0.01 0.37 0.91 -0.75 4.39 4.93 1yajH1 THR 278 HB -0.02 0.05 0.16 -0.04 4.32 4.47 1yajH1 THR 278 HG23 -0.02 0.05 -0.16 -0.04 1.22 1.05 1yajH1 SER 279 H 0.02 0.17 0.12 -0.55 8.46 8.23 1yajH1 SER 279 HA 0.07 0.20 0.48 -0.75 4.49 4.48 1yajH1 SER 279 HB2 0.33 -0.06 0.08 -0.04 3.95 4.26 1yajH1 SER 279 HB3 0.20 0.00 -0.04 -0.04 3.93 4.05 1yajH1 ALA 280 H -0.32 0.07 -0.01 -0.55 8.40 7.59 1yajH1 ALA 280 HA -0.18 0.16 0.32 -0.75 4.34 3.89 1yajH1 ALA 280 HB3 -0.45 0.02 0.04 -0.04 1.41 0.98 1yajH1 VAL 281 H -0.06 -0.08 -0.48 -0.55 8.24 7.07 1yajH1 VAL 281 HA 0.03 0.09 0.27 -0.75 4.13 3.77 1yajH1 VAL 281 HB 0.00 0.01 0.01 -0.04 2.12 2.09 1yajH1 VAL 281 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1yajH1 VAL 281 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.87 1yajH1 MET 282 H 0.02 0.36 -0.16 -0.55 8.47 8.15 1yajH1 MET 282 HA -0.01 0.05 0.36 -0.75 4.52 4.17 1yajH1 MET 282 HB2 0.10 -0.00 0.13 -0.04 2.15 2.34 1yajH1 MET 282 HB3 0.05 0.01 0.01 -0.04 2.03 2.06 1yajH1 MET 282 HG2 0.04 0.17 0.14 -0.04 2.63 2.94 1yajH1 MET 282 HG3 0.05 0.30 0.14 -0.04 2.56 3.01 1yajH1 MET 282 HE3 0.10 -0.02 -0.02 -0.04 2.10 2.12 1yajH1 VAL 283 H 0.06 0.42 -0.12 -0.55 8.24 8.06 1yajH1 VAL 283 HA -0.17 -0.01 0.31 -0.75 4.13 3.51 1yajH1 VAL 283 HB 0.10 0.03 0.09 -0.04 2.12 2.30 1yajH1 VAL 283 HG13 0.14 0.10 0.00 -0.04 0.97 1.17 1yajH1 VAL 283 HG23 0.19 0.02 -0.13 -0.04 0.95 0.99 1yajH1 HIS 284 H 0.12 0.48 -0.25 -0.55 8.41 8.22 1yajH1 HIS 284 HA 0.03 0.09 0.52 -0.75 4.63 4.51 1yajH1 HIS 284 HB2 -0.00 -0.02 0.09 -0.04 3.26 3.29 1yajH1 HIS 284 HB3 -0.01 0.07 0.16 -0.04 3.20 3.37 1yajH1 HIS 284 HD2 -0.01 -0.05 -0.12 -0.04 6.97 6.75 1yajH1 HIS 284 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1yajH1 CYS 285 H 0.01 0.61 0.05 -0.55 8.50 8.62 1yajH1 CYS 285 HA -0.15 0.01 0.48 -0.75 4.58 4.17 1yajH1 CYS 285 HB2 0.00 -0.09 0.10 -0.04 2.97 2.94 1yajH1 CYS 285 HB3 -0.04 0.14 0.19 -0.04 2.97 3.23 1yajH1 LEU 286 H -0.11 0.66 -0.05 -0.55 8.37 8.33 1yajH1 LEU 286 HA -0.10 0.04 0.55 -0.75 4.35 4.09 1yajH1 LEU 286 HB2 -0.34 0.13 -0.01 -0.04 1.64 1.38 1yajH1 LEU 286 HB3 -0.17 -0.04 -0.04 -0.04 1.64 1.35 1yajH1 LEU 286 HG -0.31 0.04 -0.07 -0.04 1.64 1.27 1yajH1 LEU 286 HD13 -1.23 -0.01 -0.11 -0.04 0.93 -0.47 1yajH1 LEU 286 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.56 1yajH1 ARG 287 H 0.02 0.36 -0.33 -0.55 8.46 7.96 1yajH1 ARG 287 HA 0.02 0.03 0.41 -0.75 4.34 4.04 1yajH1 ARG 287 HB2 -0.05 0.13 0.12 -0.04 1.90 2.06 1yajH1 ARG 287 HB3 -0.04 -0.09 0.03 -0.04 1.80 1.66 1yajH1 ARG 287 HG2 0.05 -0.09 -0.02 -0.04 1.67 1.56 1yajH1 ARG 287 HG3 0.25 0.31 0.11 -0.04 1.67 2.30 1yajH1 ARG 287 HD2 0.07 -0.15 0.05 -0.04 3.22 3.15 1yajH1 ARG 287 HD3 -0.03 -0.09 0.13 -0.04 3.22 3.19 1yajH1 GLN 288 H -0.09 0.13 -0.94 -0.55 8.47 7.02 1yajH1 GLN 288 HA -0.07 0.08 0.68 -0.75 4.36 4.29 1yajH1 GLN 288 HB2 -0.10 0.27 0.11 -0.04 2.15 2.38 1yajH1 GLN 288 HB3 -0.07 -0.12 0.04 -0.04 2.02 1.82 1yajH1 GLN 288 HG2 -0.36 0.30 0.01 -0.04 2.40 2.30 1yajH1 GLN 288 HG3 -0.22 -0.10 0.01 -0.04 2.39 2.04 1yajH1 GLN 288 HE21 -0.06 -0.08 -0.05 -0.04 6.97 6.75 1yajH1 GLN 288 HE22 -0.23 0.10 -0.15 -0.04 7.69 7.37 1yajH1 LYS 289 H -0.04 0.25 -0.11 -0.55 8.42 7.97 1yajH1 LYS 289 HA -0.01 -0.01 0.48 -0.75 4.32 4.02 1yajH1 LYS 289 HB2 -0.03 0.12 0.08 -0.04 1.87 1.99 1yajH1 LYS 289 HB3 -0.01 -0.15 0.07 -0.04 1.79 1.65 1yajH1 LYS 289 HG2 -0.05 0.13 0.14 -0.04 1.46 1.63 1yajH1 LYS 289 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.32 1yajH1 LYS 289 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1yajH1 LYS 289 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.55 1yajH1 LYS 289 HE2 -0.04 0.03 -0.12 -0.04 2.99 2.81 1yajH1 LYS 289 HE3 -0.04 -0.01 -0.33 -0.04 2.99 2.57 1yajH1 THR 290 H 0.02 0.03 0.20 -0.55 8.28 7.98 1yajH1 THR 290 HA 0.05 0.31 0.65 -0.75 4.39 4.64 1yajH1 THR 290 HB 0.04 -0.18 0.23 -0.04 4.32 4.37 1yajH1 THR 290 HG23 0.01 0.07 0.08 -0.04 1.22 1.34 1yajH1 GLU 291 H 0.08 0.20 0.20 -0.55 8.60 8.54 1yajH1 GLU 291 HA 0.47 0.17 0.42 -0.75 4.29 4.59 1yajH1 GLU 291 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 1yajH1 GLU 291 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1yajH1 GLU 291 HG2 -0.07 -0.01 -0.10 -0.04 2.34 2.12 1yajH1 GLU 291 HG3 -0.37 0.04 0.03 -0.04 2.34 2.00 1yajH1 GLU 292 H 0.07 0.10 -0.04 -0.55 8.60 8.18 1yajH1 GLU 292 HA 0.09 0.10 0.38 -0.75 4.29 4.10 1yajH1 GLU 292 HB2 0.04 0.01 0.04 -0.04 2.09 2.14 1yajH1 GLU 292 HB3 0.04 0.07 0.05 -0.04 1.99 2.10 1yajH1 GLU 292 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 1yajH1 GLU 292 HG3 0.03 -0.04 0.07 -0.04 2.34 2.35 1yajH1 GLU 293 H 0.07 0.02 -0.31 -0.55 8.60 7.83 1yajH1 GLU 293 HA 0.04 0.11 0.50 -0.75 4.29 4.18 1yajH1 GLU 293 HB2 0.03 0.01 0.17 -0.04 2.09 2.25 1yajH1 GLU 293 HB3 0.01 0.18 0.08 -0.04 1.99 2.22 1yajH1 GLU 293 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1yajH1 GLU 293 HG3 0.02 -0.14 0.12 -0.04 2.34 2.30 1yajH1 LEU 294 H 0.13 0.64 -0.11 -0.55 8.37 8.49 1yajH1 LEU 294 HA -0.10 0.10 0.47 -0.75 4.35 4.07 1yajH1 LEU 294 HB2 0.24 0.08 0.10 -0.04 1.64 2.01 1yajH1 LEU 294 HB3 -0.94 -0.09 -0.02 -0.04 1.64 0.56 1yajH1 LEU 294 HG -0.07 0.03 -0.06 -0.04 1.64 1.50 1yajH1 LEU 294 HD13 -0.38 0.01 -0.08 -0.04 0.93 0.44 1yajH1 LEU 294 HD23 -0.25 -0.01 -0.01 -0.04 0.89 0.58 1yajH1 LEU 295 H 0.29 0.48 -0.33 -0.55 8.37 8.27 1yajH1 LEU 295 HA 0.48 0.01 0.44 -0.75 4.35 4.52 1yajH1 LEU 295 HB2 0.30 -0.02 0.05 -0.04 1.64 1.92 1yajH1 LEU 295 HB3 0.18 0.06 0.20 -0.04 1.64 2.04 1yajH1 LEU 295 HG 0.11 0.01 -0.34 -0.04 1.64 1.38 1yajH1 LEU 295 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.93 1yajH1 LEU 295 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.86 1yajH1 GLU 296 H 0.09 0.52 -0.15 -0.55 8.60 8.52 1yajH1 GLU 296 HA 0.04 -0.02 0.49 -0.75 4.29 4.05 1yajH1 GLU 296 HB2 0.04 0.07 0.17 -0.04 2.09 2.33 1yajH1 GLU 296 HB3 0.02 0.14 0.11 -0.04 1.99 2.22 1yajH1 GLU 296 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1yajH1 GLU 296 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 1yajH1 THR 297 H 0.02 0.39 -0.32 -0.55 8.28 7.83 1yajH1 THR 297 HA -0.02 0.10 0.34 -0.75 4.39 4.05 1yajH1 THR 297 HB -0.06 0.09 0.09 -0.04 4.32 4.40 1yajH1 THR 297 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1yajH1 THR 298 H 0.06 0.35 -0.38 -0.55 8.28 7.76 1yajH1 THR 298 HA 0.12 0.03 0.46 -0.75 4.39 4.25 1yajH1 THR 298 HB 0.18 0.17 0.17 -0.04 4.32 4.79 1yajH1 THR 298 HG23 0.32 -0.04 0.03 -0.04 1.22 1.49 1yajH1 LEU 299 H 0.04 0.39 -0.13 -0.55 8.37 8.13 1yajH1 LEU 299 HA 0.00 -0.03 0.53 -0.75 4.35 4.09 1yajH1 LEU 299 HB2 0.01 0.15 0.11 -0.04 1.64 1.88 1yajH1 LEU 299 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1yajH1 LEU 299 HG 0.07 0.19 0.11 -0.04 1.64 1.97 1yajH1 LEU 299 HD13 0.03 -0.02 0.02 -0.04 0.93 0.93 1yajH1 LEU 299 HD23 0.05 -0.05 0.04 -0.04 0.89 0.89 1yajH1 LYS 300 H -0.05 0.34 -0.38 -0.55 8.42 7.78 1yajH1 LYS 300 HA -0.06 0.07 0.64 -0.75 4.32 4.22 1yajH1 LYS 300 HB2 -0.05 0.10 0.12 -0.04 1.87 2.00 1yajH1 LYS 300 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 1yajH1 LYS 300 HG2 -0.02 -0.09 -0.04 -0.04 1.46 1.26 1yajH1 LYS 300 HG3 -0.02 0.27 -0.00 -0.04 1.46 1.66 1yajH1 LYS 300 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1yajH1 LYS 300 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 1yajH1 LYS 300 HE2 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1yajH1 LYS 300 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.97 1yajH1 MET 301 H -0.22 0.25 -0.22 -0.55 8.47 7.74 1yajH1 MET 301 HA -0.26 0.07 0.42 -0.75 4.52 3.99 1yajH1 MET 301 HB2 -1.10 0.02 0.17 -0.04 2.15 1.20 1yajH1 MET 301 HB3 -1.39 0.00 -0.02 -0.04 2.03 0.59 1yajH1 MET 301 HG2 -0.18 0.32 0.10 -0.04 2.63 2.83 1yajH1 MET 301 HG3 -0.14 -0.11 0.02 -0.04 2.56 2.29 1yajH1 MET 301 HE3 0.10 -0.01 -0.07 -0.04 2.10 2.08 1yajH1 LYS 302 H -0.26 0.20 -0.23 -0.55 8.42 7.57 1yajH1 LYS 302 HA -0.08 -0.08 0.29 -0.75 4.32 3.70 1yajH1 LYS 302 HB2 -0.10 0.19 -0.55 -0.04 1.87 1.37 1yajH1 LYS 302 HB3 -0.05 -0.04 0.21 -0.04 1.79 1.87 1yajH1 LYS 302 HG2 -0.03 -0.13 0.04 -0.04 1.46 1.31 1yajH1 LYS 302 HG3 -0.05 0.17 0.00 -0.04 1.46 1.54 1yajH1 LYS 302 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 1yajH1 LYS 302 HD3 -0.03 -0.07 0.00 -0.04 1.68 1.55 1yajH1 LYS 302 HE2 -0.04 0.04 -0.00 -0.04 2.99 2.94 1yajH1 LYS 302 HE3 -0.06 0.16 -0.13 -0.04 2.99 2.92 1yajH1 PHE 303 H -0.17 0.09 -0.04 -0.55 8.34 7.66 1yajH1 PHE 303 HA 0.02 0.28 0.23 -0.75 4.62 4.39 1yajH1 PHE 303 HB2 0.04 -0.09 0.05 -0.04 3.15 3.11 1yajH1 PHE 303 HB3 0.03 -0.03 -0.01 -0.04 3.06 3.01 1yajH1 PHE 303 HD2 0.04 0.04 -0.01 -0.04 7.28 7.32 1yajH1 PHE 303 HE2 0.04 0.05 -0.02 -0.04 7.38 7.41 1yajH1 PHE 303 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 1yajH1 LEU 304 H 0.11 -0.08 -0.15 -0.55 8.37 7.71 1yajH1 LEU 304 HA 0.09 0.14 0.84 -0.75 4.35 4.67 1yajH1 LEU 304 HB2 0.09 -0.06 -0.05 -0.04 1.64 1.57 1yajH1 LEU 304 HB3 0.07 -0.09 0.06 -0.04 1.64 1.65 1yajH1 LEU 304 HG 0.03 0.12 -0.37 -0.04 1.64 1.38 1yajH1 LEU 304 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1yajH1 LEU 304 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1yajH1 SER 305 H 0.05 -0.20 -0.01 -0.55 8.46 7.75 1yajH1 SER 305 HA 0.04 0.10 0.34 -0.75 4.49 4.21 1yajH1 SER 305 HB2 0.01 0.21 0.02 -0.04 3.95 4.15 1yajH1 SER 305 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 1yajH1 LEU 306 H 0.03 0.26 0.18 -0.55 8.37 8.29 1yajH1 LEU 306 HA 0.02 0.17 0.94 -0.75 4.35 4.72 1yajH1 LEU 306 HB2 0.10 0.00 0.02 -0.04 1.64 1.71 1yajH1 LEU 306 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 1yajH1 LEU 306 HG -0.03 0.15 -0.01 -0.04 1.64 1.70 1yajH1 LEU 306 HD13 0.14 -0.01 0.01 -0.04 0.93 1.02 1yajH1 LEU 306 HD23 -0.22 -0.04 -0.09 -0.04 0.89 0.51 1yajH1 ASP 307 H -0.02 0.20 0.10 -0.55 8.40 8.14 1yajH1 ASP 307 HA -0.03 -0.05 0.44 -0.75 4.63 4.24 1yajH1 ASP 307 HB2 -0.03 0.04 0.14 -0.04 2.71 2.82 1yajH1 ASP 307 HB3 -0.05 0.02 0.09 -0.04 2.70 2.72 1yajH1 LEU 308 H -0.03 0.06 0.29 -0.55 8.37 8.14 1yajH1 LEU 308 HA -0.06 0.12 0.52 -0.75 4.35 4.18 1yajH1 LEU 308 HB2 -0.02 -0.08 0.13 -0.04 1.64 1.63 1yajH1 LEU 308 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 1yajH1 LEU 308 HG -0.02 0.02 0.21 -0.04 1.64 1.80 1yajH1 LEU 308 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1yajH1 LEU 308 HD23 -0.04 0.03 0.06 -0.04 0.89 0.90 1yajH1 GLN 309 H -0.03 0.09 0.03 -0.55 8.47 8.01 1yajH1 GLN 309 HA -0.02 0.23 0.90 -0.75 4.36 4.73 1yajH1 GLN 309 HB2 -0.00 -0.06 0.09 -0.04 2.15 2.14 1yajH1 GLN 309 HB3 -0.01 0.01 -0.09 -0.04 2.02 1.90 1yajH1 GLN 309 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.24 1yajH1 GLN 309 HG3 -0.01 -0.02 -0.05 -0.04 2.39 2.27 1yajH1 GLN 309 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1yajH1 GLN 309 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1yajH1 GLY 310 H 0.00 0.07 0.11 -0.55 8.43 8.06 1yajH1 GLY 310 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 1yajH1 GLY 310 HA3 -0.02 0.23 0.76 -0.51 4.01 4.47 1yajH1 ASP 311 H -0.01 0.10 0.09 -0.55 8.40 8.03 1yajH1 ASP 311 HA 0.00 0.09 0.50 -0.75 4.63 4.47 1yajH1 ASP 311 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1yajH1 ASP 311 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 1yajH1 PRO 312 HA -0.22 0.17 0.39 -0.51 4.44 4.27 1yajH1 PRO 312 HB2 -0.96 -0.08 0.07 -0.04 2.28 1.27 1yajH1 PRO 312 HB3 -0.52 0.04 0.08 -0.04 2.02 1.57 1yajH1 PRO 312 HG2 -2.31 -0.02 -0.11 -0.04 2.03 -0.44 1yajH1 PRO 312 HG3 -0.64 0.14 0.05 -0.04 2.03 1.54 1yajH1 PRO 312 HD2 -0.36 -0.01 0.20 -0.04 3.68 3.46 1yajH1 PRO 312 HD3 -0.21 0.27 0.31 -0.04 3.65 3.97 1yajH1 ARG 313 H -0.29 0.06 -0.21 -0.55 8.46 7.47 1yajH1 ARG 313 HA -0.04 0.14 0.40 -0.75 4.34 4.09 1yajH1 ARG 313 HB2 -0.13 -0.04 0.11 -0.04 1.90 1.81 1yajH1 ARG 313 HB3 -0.09 0.05 0.11 -0.04 1.80 1.82 1yajH1 ARG 313 HG2 -0.84 0.07 -0.05 -0.04 1.67 0.81 1yajH1 ARG 313 HG3 -0.76 -0.07 -0.01 -0.04 1.67 0.79 1yajH1 ARG 313 HD2 -0.19 0.04 0.01 -0.04 3.22 3.03 1yajH1 ARG 313 HD3 -0.44 -0.04 -0.00 -0.04 3.22 2.69 1yajH1 GLU 314 H -0.04 0.50 -0.16 -0.55 8.60 8.35 1yajH1 GLU 314 HA -0.01 0.09 0.63 -0.75 4.29 4.24 1yajH1 GLU 314 HB2 -0.03 0.12 -0.00 -0.04 2.09 2.13 1yajH1 GLU 314 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 1yajH1 GLU 314 HG2 -0.02 0.24 -0.21 -0.04 2.34 2.31 1yajH1 GLU 314 HG3 -0.03 0.00 -0.28 -0.04 2.34 1.99 1yajH1 SER 315 H -0.03 0.21 0.11 -0.55 8.46 8.21 1yajH1 SER 315 HA 0.01 0.09 0.45 -0.75 4.49 4.28 1yajH1 SER 315 HB2 0.01 0.10 0.10 -0.04 3.95 4.12 1yajH1 SER 315 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.96 1yajH1 GLN 316 H 0.03 0.48 0.18 -0.55 8.47 8.62 1yajH1 GLN 316 HA 0.04 0.01 0.29 -0.75 4.36 3.94 1yajH1 GLN 316 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 1yajH1 GLN 316 HB3 0.07 -0.05 0.14 -0.04 2.02 2.14 1yajH1 GLN 316 HG2 0.02 -0.14 -0.02 -0.04 2.40 2.22 1yajH1 GLN 316 HG3 0.03 0.27 -0.18 -0.04 2.39 2.47 1yajH1 GLN 316 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1yajH1 GLN 316 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1yajH1 PRO 317 HA 0.14 0.11 0.47 -0.51 4.44 4.65 1yajH1 PRO 317 HB2 -0.03 0.10 0.08 -0.04 2.28 2.39 1yajH1 PRO 317 HB3 0.01 -0.03 0.21 -0.04 2.02 2.17 1yajH1 PRO 317 HG2 -0.02 0.08 0.19 -0.04 2.03 2.23 1yajH1 PRO 317 HG3 0.02 0.10 0.16 -0.04 2.03 2.27 1yajH1 PRO 317 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 1yajH1 PRO 317 HD3 0.03 0.09 0.19 -0.04 3.65 3.92 1yajH1 LEU 318 H -0.03 0.15 0.17 -0.55 8.37 8.11 1yajH1 LEU 318 HA -0.57 -0.11 0.33 -0.75 4.35 3.25 1yajH1 LEU 318 HB2 -0.21 0.06 -0.08 -0.04 1.64 1.37 1yajH1 LEU 318 HB3 -0.15 -0.04 0.12 -0.04 1.64 1.54 1yajH1 LEU 318 HG -0.08 0.01 0.05 -0.04 1.64 1.58 1yajH1 LEU 318 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1yajH1 LEU 318 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 1yajH1 LEU 319 H -0.43 0.00 0.06 -0.55 8.37 7.45 1yajH1 LEU 319 HA -0.09 0.10 0.57 -0.75 4.35 4.18 1yajH1 LEU 319 HB2 0.01 0.16 0.01 -0.04 1.64 1.78 1yajH1 LEU 319 HB3 -0.04 0.01 0.07 -0.04 1.64 1.63 1yajH1 LEU 319 HG -0.02 -0.00 0.05 -0.04 1.64 1.63 1yajH1 LEU 319 HD13 0.19 -0.06 -0.39 -0.04 0.93 0.62 1yajH1 LEU 319 HD23 -0.43 -0.02 0.04 -0.04 0.89 0.44 1yajH1 GLY 320 H -0.13 0.32 0.11 -0.55 8.43 8.19 1yajH1 GLY 320 HA2 -0.46 0.04 0.63 -0.51 4.01 3.70 1yajH1 GLY 320 HA3 -0.22 0.24 0.42 -0.51 4.01 3.94 1yajH1 THR 321 H -0.13 0.52 0.34 -0.55 8.28 8.47 1yajH1 THR 321 HA 0.13 -0.06 0.49 -0.75 4.39 4.20 1yajH1 THR 321 HB -0.04 0.00 0.07 -0.04 4.32 4.32 1yajH1 THR 321 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.08 1yajH1 VAL 322 H -0.00 0.14 0.20 -0.55 8.24 8.03 1yajH1 VAL 322 HA -0.06 0.30 0.84 -0.75 4.13 4.46 1yajH1 VAL 322 HB -0.08 0.03 -0.05 -0.04 2.12 1.98 1yajH1 VAL 322 HG13 -0.07 0.05 -0.26 -0.04 0.97 0.65 1yajH1 VAL 322 HG23 -0.11 -0.03 -0.10 -0.04 0.95 0.66 1yajH1 ILE 323 H -0.06 0.23 0.07 -0.55 8.25 7.94 1yajH1 ILE 323 HA -0.06 0.02 0.45 -0.75 4.18 3.83 1yajH1 ILE 323 HB -0.05 0.01 0.10 -0.04 1.89 1.92 1yajH1 ILE 323 HG12 -0.05 0.08 0.12 -0.04 1.49 1.60 1yajH1 ILE 323 HG13 -0.04 -0.06 0.01 -0.04 1.21 1.08 1yajH1 ILE 323 HG23 -0.05 -0.00 -0.29 -0.04 0.93 0.55 1yajH1 ILE 323 HD13 -0.06 0.00 -0.29 -0.04 0.88 0.49 1yajH1 ASP 324 H -0.07 0.04 0.31 -0.55 8.40 8.13 1yajH1 ASP 324 HA -0.07 0.25 0.80 -0.75 4.63 4.85 1yajH1 ASP 324 HB2 -0.11 -0.01 -0.04 -0.04 2.71 2.51 1yajH1 ASP 324 HB3 -0.14 0.14 -0.23 -0.04 2.70 2.43 1yajH1 GLY 325 H -0.05 0.49 0.08 -0.55 8.43 8.41 1yajH1 GLY 325 HA2 -0.03 0.05 0.21 -0.51 4.01 3.73 1yajH1 GLY 325 HA3 -0.03 0.14 0.45 -0.51 4.01 4.07 1yajH1 MET 326 H -0.04 -0.14 -0.45 -0.55 8.47 7.29 1yajH1 MET 326 HA 0.00 0.25 0.75 -0.75 4.52 4.77 1yajH1 MET 326 HB2 -0.02 -0.18 0.04 -0.04 2.15 1.95 1yajH1 MET 326 HB3 0.02 0.07 -0.04 -0.04 2.03 2.04 1yajH1 MET 326 HG2 -0.01 0.04 -0.33 -0.04 2.63 2.29 1yajH1 MET 326 HG3 0.00 -0.01 -0.08 -0.04 2.56 2.43 1yajH1 MET 326 HE3 0.05 0.00 -0.03 -0.04 2.10 2.08 1yajH1 LEU 327 H -0.04 0.02 0.03 -0.55 8.37 7.83 1yajH1 LEU 327 HA -0.00 0.11 0.47 -0.75 4.35 4.17 1yajH1 LEU 327 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 1yajH1 LEU 327 HB3 -0.05 -0.11 0.12 -0.04 1.64 1.56 1yajH1 LEU 327 HG -0.08 0.07 -0.27 -0.04 1.64 1.31 1yajH1 LEU 327 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.82 1yajH1 LEU 327 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1yajH1 LEU 328 H -0.06 -0.05 0.03 -0.55 8.37 7.74 1yajH1 LEU 328 HA -0.06 0.36 0.88 -0.75 4.35 4.76 1yajH1 LEU 328 HB2 -0.07 -0.14 0.08 -0.04 1.64 1.46 1yajH1 LEU 328 HB3 -0.08 0.18 -0.06 -0.04 1.64 1.65 1yajH1 LEU 328 HG -0.12 -0.11 -0.21 -0.04 1.64 1.16 1yajH1 LEU 328 HD13 -0.12 0.00 -0.12 -0.04 0.93 0.66 1yajH1 LEU 328 HD23 -0.10 0.13 -0.20 -0.04 0.89 0.67 1yajH1 LEU 329 H -0.06 0.36 0.04 -0.55 8.37 8.16 1yajH1 LEU 329 HA -0.04 -0.02 0.43 -0.75 4.35 3.97 1yajH1 LEU 329 HB2 -0.05 0.07 0.03 -0.04 1.64 1.64 1yajH1 LEU 329 HB3 -0.04 -0.00 0.06 -0.04 1.64 1.62 1yajH1 LEU 329 HG -0.03 0.00 -0.15 -0.04 1.64 1.43 1yajH1 LEU 329 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1yajH1 LEU 329 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.78 1yajH1 LYS 330 H -0.06 0.27 -0.19 -0.55 8.42 7.88 1yajH1 LYS 330 HA -0.04 0.05 0.34 -0.75 4.32 3.92 1yajH1 LYS 330 HB2 -0.04 -0.06 0.04 -0.04 1.87 1.77 1yajH1 LYS 330 HB3 -0.04 0.12 0.12 -0.04 1.79 1.95 1yajH1 LYS 330 HG2 -0.05 -0.09 -0.55 -0.04 1.46 0.72 1yajH1 LYS 330 HG3 -0.07 0.05 -0.17 -0.04 1.46 1.24 1yajH1 LYS 330 HD2 -0.06 0.06 -0.13 -0.04 1.69 1.52 1yajH1 LYS 330 HD3 -0.04 -0.04 -0.14 -0.04 1.68 1.42 1yajH1 LYS 330 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1yajH1 LYS 330 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 1yajH1 THR 331 H -0.04 0.10 0.09 -0.55 8.28 7.88 1yajH1 THR 331 HA -0.05 0.14 0.29 -0.75 4.39 4.01 1yajH1 THR 331 HB -0.04 0.08 0.09 -0.04 4.32 4.41 1yajH1 THR 331 HG23 -0.03 0.02 0.08 -0.04 1.22 1.25 1yajH1 PRO 332 HA -0.06 0.15 0.40 -0.51 4.44 4.42 1yajH1 PRO 332 HB2 -0.05 -0.02 -0.03 -0.04 2.28 2.14 1yajH1 PRO 332 HB3 -0.05 0.02 -0.05 -0.04 2.02 1.90 1yajH1 PRO 332 HG2 -0.07 0.29 0.07 -0.04 2.03 2.28 1yajH1 PRO 332 HG3 -0.08 0.04 0.04 -0.04 2.03 1.99 1yajH1 PRO 332 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 1yajH1 PRO 332 HD3 -0.06 0.10 0.15 -0.04 3.65 3.79 1yajH1 GLU 333 H -0.04 0.14 -0.14 -0.55 8.60 8.01 1yajH1 GLU 333 HA -0.03 0.07 0.25 -0.75 4.29 3.84 1yajH1 GLU 333 HB2 -0.02 -0.11 0.00 -0.04 2.09 1.92 1yajH1 GLU 333 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 1yajH1 GLU 333 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1yajH1 GLU 333 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 1yajH1 GLU 334 H -0.03 0.00 -0.40 -0.55 8.60 7.62 1yajH1 GLU 334 HA -0.02 0.03 0.35 -0.75 4.29 3.90 1yajH1 GLU 334 HB2 -0.04 0.10 0.00 -0.04 2.09 2.11 1yajH1 GLU 334 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.88 1yajH1 GLU 334 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1yajH1 GLU 334 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.19 1yajH1 LEU 335 H -0.06 0.50 -0.12 -0.55 8.37 8.14 1yajH1 LEU 335 HA -0.09 -0.05 0.31 -0.75 4.35 3.76 1yajH1 LEU 335 HB2 -0.08 0.06 0.13 -0.04 1.64 1.72 1yajH1 LEU 335 HB3 -0.15 0.06 0.01 -0.04 1.64 1.52 1yajH1 LEU 335 HG -0.08 0.10 -0.15 -0.04 1.64 1.47 1yajH1 LEU 335 HD13 -0.11 -0.03 -0.01 -0.04 0.93 0.74 1yajH1 LEU 335 HD23 -0.13 -0.04 -0.02 -0.04 0.89 0.66 1yajH1 GLN 336 H -0.03 0.45 -0.34 -0.55 8.47 8.00 1yajH1 GLN 336 HA -0.01 0.09 0.32 -0.75 4.36 4.02 1yajH1 GLN 336 HB2 -0.01 0.15 0.04 -0.04 2.15 2.30 1yajH1 GLN 336 HB3 0.02 -0.04 -0.06 -0.04 2.02 1.90 1yajH1 GLN 336 HG2 0.04 0.03 -0.07 -0.04 2.40 2.36 1yajH1 GLN 336 HG3 -0.00 0.03 -0.11 -0.04 2.39 2.27 1yajH1 GLN 336 HE21 -0.01 -0.12 -0.10 -0.04 6.97 6.69 1yajH1 GLN 336 HE22 -0.00 0.21 -0.03 -0.04 7.69 7.82 1yajH1 ALA 337 H -0.02 0.40 -0.23 -0.55 8.40 8.01 1yajH1 ALA 337 HA -0.00 -0.03 0.38 -0.75 4.34 3.94 1yajH1 ALA 337 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 1yajH1 GLU 338 H -0.04 0.27 -0.40 -0.55 8.60 7.89 1yajH1 GLU 338 HA -0.02 -0.18 0.35 -0.75 4.29 3.69 1yajH1 GLU 338 HB2 -0.07 -0.19 0.07 -0.04 2.09 1.85 1yajH1 GLU 338 HB3 -0.10 0.70 0.21 -0.04 1.99 2.76 1yajH1 GLU 338 HG2 -0.04 0.14 -0.66 -0.04 2.34 1.74 1yajH1 GLU 338 HG3 -0.04 -0.13 -0.14 -0.04 2.34 1.99 1yajH1 ARG 339 H 0.01 -0.08 0.10 -0.55 8.46 7.94 1yajH1 ARG 339 HA 0.02 0.31 0.86 -0.75 4.34 4.78 1yajH1 ARG 339 HB2 0.01 -0.12 0.21 -0.04 1.90 1.96 1yajH1 ARG 339 HB3 0.02 -0.04 0.11 -0.04 1.80 1.86 1yajH1 ARG 339 HG2 0.01 -0.10 0.02 -0.04 1.67 1.56 1yajH1 ARG 339 HG3 0.01 0.11 0.00 -0.04 1.67 1.76 1yajH1 ARG 339 HD2 0.01 0.22 -0.36 -0.04 3.22 3.04 1yajH1 ARG 339 HD3 0.01 -0.15 0.01 -0.04 3.22 3.04 1yajH1 ASN 340 H 0.03 -0.01 0.14 -0.55 8.53 8.15 1yajH1 ASN 340 HA 0.06 0.04 0.41 -0.75 4.76 4.52 1yajH1 ASN 340 HB2 0.05 -0.05 0.17 -0.04 2.88 3.01 1yajH1 ASN 340 HB3 0.05 0.01 0.04 -0.04 2.79 2.85 1yajH1 ASN 340 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1yajH1 ASN 340 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 1yajH1 PHE 341 H 0.11 0.31 0.32 -0.55 8.34 8.52 1yajH1 PHE 341 HA 0.01 -0.05 0.40 -0.75 4.62 4.23 1yajH1 PHE 341 HB2 0.00 0.14 -0.23 -0.04 3.15 3.02 1yajH1 PHE 341 HB3 -0.01 0.14 -0.22 -0.04 3.06 2.93 1yajH1 PHE 341 HD2 -0.00 -0.01 -0.06 -0.04 7.28 7.17 1yajH1 PHE 341 HE2 -0.00 0.07 0.02 -0.04 7.38 7.43 1yajH1 PHE 341 HZ 0.01 0.05 -0.20 -0.04 7.32 7.13 1yajH1 HIS 342 H -1.39 0.14 0.11 -0.55 8.41 6.72 1yajH1 HIS 342 HA -0.30 0.05 0.65 -0.75 4.63 4.27 1yajH1 HIS 342 HB2 -0.45 -0.06 0.12 -0.04 3.26 2.83 1yajH1 HIS 342 HB3 -0.86 0.02 0.20 -0.04 3.20 2.51 1yajH1 HIS 342 HD2 -0.18 0.02 0.07 -0.04 6.97 6.83 1yajH1 HIS 342 HE1 -0.23 -0.01 0.07 -0.04 7.75 7.54 1yajH1 THR 343 H -0.08 0.17 0.24 -0.55 8.28 8.05 1yajH1 THR 343 HA -0.10 0.16 0.79 -0.75 4.39 4.48 1yajH1 THR 343 HB -0.10 -0.01 -0.09 -0.04 4.32 4.08 1yajH1 THR 343 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.05 1yajH1 VAL 344 H 0.00 0.21 0.13 -0.55 8.24 8.03 1yajH1 VAL 344 HA -0.08 0.20 0.86 -0.75 4.13 4.36 1yajH1 VAL 344 HB -0.10 0.16 -0.24 -0.04 2.12 1.91 1yajH1 VAL 344 HG13 -0.59 0.01 -0.26 -0.04 0.97 0.10 1yajH1 VAL 344 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.67 1yajH1 PRO 345 HA 0.27 0.18 0.52 -0.51 4.44 4.90 1yajH1 PRO 345 HB2 -0.21 -0.06 0.18 -0.04 2.28 2.15 1yajH1 PRO 345 HB3 0.09 0.10 0.17 -0.04 2.02 2.35 1yajH1 PRO 345 HG2 -0.13 0.09 0.23 -0.04 2.03 2.18 1yajH1 PRO 345 HG3 0.02 -0.04 0.20 -0.04 2.03 2.17 1yajH1 PRO 345 HD2 -0.05 0.43 0.37 -0.04 3.68 4.38 1yajH1 PRO 345 HD3 -0.02 0.08 0.32 -0.04 3.65 3.99 1yajH1 TYR 346 H 0.38 0.50 0.35 -0.55 8.29 8.97 1yajH1 TYR 346 HA 0.11 0.13 0.95 -0.75 4.56 5.00 1yajH1 TYR 346 HB2 -0.41 0.22 -0.09 -0.04 3.06 2.74 1yajH1 TYR 346 HB3 -0.66 -0.06 0.13 -0.04 2.98 2.35 1yajH1 TYR 346 HD2 -0.48 0.05 -0.08 -0.04 7.15 6.60 1yajH1 TYR 346 HE2 -0.09 -0.06 -0.16 -0.04 6.85 6.51 1yajH1 MET 347 H 0.13 0.36 0.12 -0.55 8.47 8.53 1yajH1 MET 347 HA -0.24 0.30 1.13 -0.75 4.52 4.95 1yajH1 MET 347 HB2 -1.26 0.09 -0.09 -0.04 2.15 0.86 1yajH1 MET 347 HB3 -0.64 -0.05 0.21 -0.04 2.03 1.51 1yajH1 MET 347 HG2 -0.12 -0.01 -0.36 -0.04 2.63 2.10 1yajH1 MET 347 HG3 -0.54 -0.00 -0.17 -0.04 2.56 1.81 1yajH1 MET 347 HE3 -1.27 0.02 -0.19 -0.04 2.10 0.62 1yajH1 VAL 348 H -0.32 0.45 0.30 -0.55 8.24 8.11 1yajH1 VAL 348 HA -0.27 0.20 1.05 -0.75 4.13 4.36 1yajH1 VAL 348 HB -0.37 -0.03 0.10 -0.04 2.12 1.78 1yajH1 VAL 348 HG13 -0.24 -0.00 -0.03 -0.04 0.97 0.66 1yajH1 VAL 348 HG23 -0.90 0.02 -0.11 -0.04 0.95 -0.07 1yajH1 GLY 349 H -0.20 0.66 0.46 -0.55 8.43 8.80 1yajH1 GLY 349 HA2 -0.67 0.17 1.08 -0.51 4.01 4.07 1yajH1 GLY 349 HA3 -1.93 0.00 0.33 -0.51 4.01 1.90 1yajH1 ILE 350 H -0.49 0.70 0.46 -0.55 8.25 8.37 1yajH1 ILE 350 HA -0.09 0.05 1.01 -0.75 4.18 4.39 1yajH1 ILE 350 HB -0.05 -0.04 0.12 -0.04 1.89 1.87 1yajH1 ILE 350 HG12 -0.19 0.10 0.09 -0.04 1.49 1.44 1yajH1 ILE 350 HG13 -0.07 -0.03 -0.25 -0.04 1.21 0.83 1yajH1 ILE 350 HG23 -0.07 0.00 -0.25 -0.04 0.93 0.57 1yajH1 ILE 350 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.70 1yajH1 ASN 351 H -0.02 0.12 0.23 -0.55 8.53 8.31 1yajH1 ASN 351 HA 0.22 0.19 1.09 -0.75 4.76 5.51 1yajH1 ASN 351 HB2 0.09 -0.11 0.02 -0.04 2.88 2.83 1yajH1 ASN 351 HB3 0.22 0.30 0.12 -0.04 2.79 3.39 1yajH1 ASN 351 HD21 0.12 -0.13 0.03 -0.04 7.03 7.01 1yajH1 ASN 351 HD22 0.17 0.34 0.09 -0.04 7.74 8.30 1yajH1 LYS 352 H 0.11 0.78 0.39 -0.55 8.42 9.14 1yajH1 LYS 352 HA 0.06 -0.00 0.37 -0.75 4.32 4.00 1yajH1 LYS 352 HB2 0.04 0.05 0.27 -0.04 1.87 2.19 1yajH1 LYS 352 HB3 0.05 0.13 0.30 -0.04 1.79 2.23 1yajH1 LYS 352 HG2 0.03 0.05 0.06 -0.04 1.46 1.55 1yajH1 LYS 352 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.41 1yajH1 LYS 352 HD2 0.05 -0.04 0.05 -0.04 1.69 1.72 1yajH1 LYS 352 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1yajH1 LYS 352 HE2 0.05 -0.03 0.04 -0.04 2.99 3.00 1yajH1 LYS 352 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 1yajH1 GLN 353 H 0.09 0.33 -0.38 -0.55 8.47 7.97 1yajH1 GLN 353 HA 0.09 0.22 0.89 -0.75 4.36 4.80 1yajH1 GLN 353 HB2 0.10 -0.12 -0.20 -0.04 2.15 1.88 1yajH1 GLN 353 HB3 0.10 -0.04 -0.02 -0.04 2.02 2.02 1yajH1 GLN 353 HG2 0.08 0.13 -0.19 -0.04 2.40 2.38 1yajH1 GLN 353 HG3 0.06 0.09 -0.30 -0.04 2.39 2.20 1yajH1 GLN 353 HE21 0.07 0.04 -0.07 -0.04 6.97 6.97 1yajH1 GLN 353 HE22 0.09 0.02 -0.07 -0.04 7.69 7.70 1yajH1 GLU 354 H 0.03 0.39 -0.01 -0.55 8.60 8.46 1yajH1 GLU 354 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 1yajH1 GLU 354 HB2 -0.13 0.02 0.15 -0.04 2.09 2.08 1yajH1 GLU 354 HB3 -0.93 0.02 0.14 -0.04 1.99 1.18 1yajH1 GLU 354 HG2 -0.11 0.41 0.21 -0.04 2.34 2.81 1yajH1 GLU 354 HG3 -0.33 0.01 0.14 -0.04 2.34 2.12 1yajH1 PHE 355 H 0.18 0.14 -0.36 -0.55 8.34 7.75 1yajH1 PHE 355 HA -0.04 0.14 0.78 -0.75 4.62 4.75 1yajH1 PHE 355 HB2 -0.01 -0.07 0.00 -0.04 3.15 3.03 1yajH1 PHE 355 HB3 -0.05 0.12 0.09 -0.04 3.06 3.18 1yajH1 PHE 355 HD2 -0.10 -0.02 0.03 -0.04 7.28 7.14 1yajH1 PHE 355 HE2 -0.40 0.03 -0.04 -0.04 7.38 6.93 1yajH1 PHE 355 HZ -0.73 0.09 -0.06 -0.04 7.32 6.58 1yajH1 GLY 356 H 0.10 0.49 -0.47 -0.55 8.43 7.99 1yajH1 GLY 356 HA2 0.10 0.07 0.28 -0.51 4.01 3.96 1yajH1 GLY 356 HA3 0.13 -0.02 0.30 -0.51 4.01 3.91 1yajH1 TRP 357 H 0.18 -0.17 0.07 -0.55 7.97 7.50 1yajH1 TRP 357 HA -0.08 0.32 0.89 -0.75 4.62 4.99 1yajH1 TRP 357 HB2 -0.01 0.09 -0.11 -0.04 3.23 3.15 1yajH1 TRP 357 HB3 -0.00 -0.10 0.05 -0.04 3.23 3.13 1yajH1 TRP 357 HD1 -0.01 0.04 0.06 -0.04 7.22 7.26 1yajH1 TRP 357 HE1 -0.01 0.07 -0.04 -0.04 10.20 10.18 1yajH1 TRP 357 HE3 0.03 -0.10 -0.06 -0.04 7.59 7.42 1yajH1 TRP 357 HZ2 -0.01 0.03 -0.14 -0.04 7.44 7.28 1yajH1 TRP 357 HZ3 0.02 0.03 -0.02 -0.04 7.13 7.11 1yajH1 TRP 357 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1yajH1 LEU 358 H 0.19 -0.06 0.14 -0.55 8.37 8.10 1yajH1 LEU 358 HA -0.84 0.13 0.35 -0.75 4.35 3.23 1yajH1 LEU 358 HB2 0.24 0.07 0.14 -0.04 1.64 2.05 1yajH1 LEU 358 HB3 0.16 -0.15 0.25 -0.04 1.64 1.86 1yajH1 LEU 358 HG 0.07 -0.03 -0.19 -0.04 1.64 1.45 1yajH1 LEU 358 HD13 -0.18 0.00 -0.05 -0.04 0.93 0.67 1yajH1 LEU 358 HD23 0.37 0.05 -0.00 -0.04 0.89 1.27 1yajH1 ILE 359 H -0.15 0.05 0.02 -0.55 8.25 7.62 1yajH1 ILE 359 HA -0.16 0.04 0.36 -0.75 4.18 3.67 1yajH1 ILE 359 HB -0.40 0.02 0.13 -0.04 1.89 1.60 1yajH1 ILE 359 HG12 -0.19 -0.02 0.09 -0.04 1.49 1.34 1yajH1 ILE 359 HG13 -0.18 -0.10 0.20 -0.04 1.21 1.08 1yajH1 ILE 359 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1yajH1 ILE 359 HD13 -0.23 0.02 0.07 -0.04 0.88 0.70 1yajH1 PRO 360 HA -0.41 0.04 0.31 -0.51 4.44 3.88 1yajH1 PRO 360 HB2 -0.43 0.14 -0.07 -0.04 2.28 1.87 1yajH1 PRO 360 HB3 -0.49 -0.01 0.01 -0.04 2.02 1.49 1yajH1 PRO 360 HG2 -0.97 0.29 -0.11 -0.04 2.03 1.19 1yajH1 PRO 360 HG3 -2.78 0.01 -0.00 -0.04 2.03 -0.79 1yajH1 PRO 360 HD2 -0.57 -0.02 -0.64 -0.04 3.68 2.42 1yajH1 PRO 360 HD3 -1.00 -0.01 -0.02 -0.04 3.65 2.57 1yajH1 MET 361 H -0.61 0.47 -0.37 -0.55 8.47 7.41 1yajH1 MET 361 HA -0.31 0.02 0.39 -0.75 4.52 3.88 1yajH1 MET 361 HB2 -1.58 0.13 0.10 -0.04 2.15 0.76 1yajH1 MET 361 HB3 -0.95 0.11 0.18 -0.04 2.03 1.32 1yajH1 MET 361 HG2 -0.23 0.00 0.03 -0.04 2.63 2.39 1yajH1 MET 361 HG3 -0.65 -0.07 -0.05 -0.04 2.56 1.75 1yajH1 MET 361 HE3 0.18 -0.02 -0.06 -0.04 2.10 2.17 1yajH1 LEU 363 H -0.29 0.44 -0.03 -0.55 8.37 7.94 1yajH1 LEU 363 HA -0.11 0.06 0.53 -0.75 4.35 4.07 1yajH1 LEU 363 HB2 -0.09 0.05 0.07 -0.04 1.64 1.63 1yajH1 LEU 363 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 1yajH1 LEU 363 HG -0.25 0.23 0.09 -0.04 1.64 1.67 1yajH1 LEU 363 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.72 1yajH1 LEU 363 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 1yajH1 MET 364 H -0.09 0.46 -0.02 -0.55 8.47 8.27 1yajH1 MET 364 HA 0.04 0.05 0.20 -0.75 4.52 4.05 1yajH1 MET 364 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 1yajH1 MET 364 HB3 0.27 0.01 -0.06 -0.04 2.03 2.20 1yajH1 MET 364 HG2 0.01 -0.06 -0.03 -0.04 2.63 2.51 1yajH1 MET 364 HG3 0.07 -0.14 -0.17 -0.04 2.56 2.28 1yajH1 MET 364 HE3 0.05 -0.05 0.04 -0.04 2.10 2.10 1yajH1 SER 365 H -0.02 0.17 -0.99 -0.55 8.46 7.07 1yajH1 SER 365 HA 0.01 0.06 0.25 -0.75 4.49 4.05 1yajH1 SER 365 HB2 0.02 0.15 0.05 -0.04 3.95 4.14 1yajH1 SER 365 HB3 0.01 -0.09 0.19 -0.04 3.93 4.00 1yajH1 TYR 366 H 0.17 0.35 -0.04 -0.55 8.29 8.21 1yajH1 TYR 366 HA 0.05 0.19 0.39 -0.75 4.56 4.43 1yajH1 TYR 366 HB2 -0.02 0.04 0.09 -0.04 3.06 3.13 1yajH1 TYR 366 HB3 0.07 -0.21 -0.06 -0.04 2.98 2.73 1yajH1 TYR 366 HD2 0.17 -0.03 -0.11 -0.04 7.15 7.14 1yajH1 TYR 366 HE2 0.38 0.00 -0.08 -0.04 6.85 7.11 1yajH1 PRO 367 HA 0.01 0.10 0.29 -0.51 4.44 4.32 1yajH1 PRO 367 HB2 -0.04 -0.07 -0.02 -0.04 2.28 2.12 1yajH1 PRO 367 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.07 1yajH1 PRO 367 HG2 -0.17 0.05 0.07 -0.04 2.03 1.95 1yajH1 PRO 367 HG3 -0.11 0.12 0.11 -0.04 2.03 2.11 1yajH1 PRO 367 HD2 -0.52 0.02 0.12 -0.04 3.68 3.26 1yajH1 PRO 367 HD3 -0.39 0.27 0.22 -0.04 3.65 3.71 1yajH1 LEU 368 H 0.21 0.04 -1.03 -0.55 8.37 7.04 1yajH1 LEU 368 HA 0.10 -0.09 0.49 -0.75 4.35 4.10 1yajH1 LEU 368 HB2 0.19 0.09 0.07 -0.04 1.64 1.95 1yajH1 LEU 368 HB3 0.16 -0.06 -0.02 -0.04 1.64 1.67 1yajH1 LEU 368 HG 0.40 -0.01 -0.11 -0.04 1.64 1.88 1yajH1 LEU 368 HD13 0.37 0.01 -0.06 -0.04 0.93 1.21 1yajH1 LEU 368 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.90 1yajH1 SER 369 H 0.06 -0.06 0.37 -0.55 8.46 8.28 1yajH1 SER 369 HA 0.07 0.21 0.75 -0.75 4.49 4.77 1yajH1 SER 369 HB2 0.05 -0.01 0.06 -0.04 3.95 4.00 1yajH1 SER 369 HB3 0.05 0.13 -0.21 -0.04 3.93 3.87 1yajH1 GLU 370 H 0.05 -0.06 0.27 -0.55 8.60 8.32 1yajH1 GLU 370 HA 0.03 0.22 0.69 -0.75 4.29 4.48 1yajH1 GLU 370 HB2 0.03 -0.05 0.06 -0.04 2.09 2.09 1yajH1 GLU 370 HB3 0.03 0.07 0.14 -0.04 1.99 2.18 1yajH1 GLU 370 HG2 0.04 -0.12 0.24 -0.04 2.34 2.46 1yajH1 GLU 370 HG3 0.02 0.07 0.12 -0.04 2.34 2.51 1yajH1 GLY 371 H 0.06 0.02 -0.10 -0.55 8.43 7.86 1yajH1 GLY 371 HA2 0.07 0.03 0.21 -0.51 4.01 3.81 1yajH1 GLY 371 HA3 0.05 0.17 0.44 -0.51 4.01 4.16 1yajH1 GLN 372 H 0.05 0.07 -0.36 -0.55 8.47 7.68 1yajH1 GLN 372 HA 0.05 0.21 0.63 -0.75 4.36 4.49 1yajH1 GLN 372 HB2 0.03 -0.08 -0.12 -0.04 2.15 1.93 1yajH1 GLN 372 HB3 0.03 0.06 -0.18 -0.04 2.02 1.89 1yajH1 GLN 372 HG2 0.03 -0.03 -0.18 -0.04 2.40 2.18 1yajH1 GLN 372 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.30 1yajH1 GLN 372 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1yajH1 GLN 372 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1yajH1 LEU 373 H 0.04 0.55 0.27 -0.55 8.37 8.69 1yajH1 LEU 373 HA 0.00 0.14 0.94 -0.75 4.35 4.67 1yajH1 LEU 373 HB2 0.03 0.00 -0.17 -0.04 1.64 1.46 1yajH1 LEU 373 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 1yajH1 LEU 373 HG -0.10 0.13 -0.17 -0.04 1.64 1.47 1yajH1 LEU 373 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 1yajH1 LEU 373 HD23 -0.30 0.00 -0.08 -0.04 0.89 0.48 1yajH1 ASP 374 H -0.01 0.12 0.10 -0.55 8.40 8.07 1yajH1 ASP 374 HA 0.01 0.22 0.75 -0.75 4.63 4.85 1yajH1 ASP 374 HB2 0.01 -0.08 0.17 -0.04 2.71 2.77 1yajH1 ASP 374 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 1yajH1 GLN 375 H 0.01 0.17 0.15 -0.55 8.47 8.25 1yajH1 GLN 375 HA 0.02 0.18 0.46 -0.75 4.36 4.26 1yajH1 GLN 375 HB2 0.02 -0.08 0.20 -0.04 2.15 2.25 1yajH1 GLN 375 HB3 0.02 0.07 -0.02 -0.04 2.02 2.05 1yajH1 GLN 375 HG2 0.03 -0.02 0.06 -0.04 2.40 2.43 1yajH1 GLN 375 HG3 0.02 0.05 0.04 -0.04 2.39 2.47 1yajH1 GLN 375 HE21 0.06 0.04 -0.25 -0.04 6.97 6.77 1yajH1 GLN 375 HE22 0.04 0.13 0.03 -0.04 7.69 7.86 1yajH1 LYS 376 H 0.01 0.12 0.06 -0.55 8.42 8.05 1yajH1 LYS 376 HA 0.01 0.10 0.35 -0.75 4.32 4.03 1yajH1 LYS 376 HB2 0.00 -0.06 0.09 -0.04 1.87 1.85 1yajH1 LYS 376 HB3 0.00 0.08 0.00 -0.04 1.79 1.84 1yajH1 LYS 376 HG2 0.00 0.06 0.05 -0.04 1.46 1.54 1yajH1 LYS 376 HG3 0.01 -0.06 0.10 -0.04 1.46 1.46 1yajH1 LYS 376 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1yajH1 LYS 376 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 1yajH1 LYS 376 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1yajH1 LYS 376 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1yajH1 THR 377 H -0.01 -0.02 -0.39 -0.55 8.28 7.31 1yajH1 THR 377 HA -0.01 0.11 0.33 -0.75 4.39 4.06 1yajH1 THR 377 HB -0.04 -0.09 -0.00 -0.04 4.32 4.15 1yajH1 THR 377 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.04 1yajH1 ALA 378 H -0.06 0.34 -0.25 -0.55 8.40 7.88 1yajH1 ALA 378 HA -0.40 -0.01 0.36 -0.75 4.34 3.53 1yajH1 ALA 378 HB3 -0.04 0.07 0.14 -0.04 1.41 1.54 1yajH1 MET 379 H 0.02 0.41 -0.06 -0.55 8.47 8.29 1yajH1 MET 379 HA 0.14 0.02 0.34 -0.75 4.52 4.26 1yajH1 MET 379 HB2 0.03 0.07 0.09 -0.04 2.15 2.30 1yajH1 MET 379 HB3 0.05 -0.01 -0.06 -0.04 2.03 1.97 1yajH1 MET 379 HG2 0.08 0.01 -0.20 -0.04 2.63 2.48 1yajH1 MET 379 HG3 0.06 0.03 0.01 -0.04 2.56 2.62 1yajH1 MET 379 HE3 0.02 0.01 -0.13 -0.04 2.10 1.96 1yajH1 SER 380 H 0.04 0.42 -0.12 -0.55 8.46 8.25 1yajH1 SER 380 HA 0.13 -0.02 0.35 -0.75 4.49 4.20 1yajH1 SER 380 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 1yajH1 SER 380 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 1yajH1 LEU 381 H 0.02 0.36 -0.73 -0.55 8.37 7.48 1yajH1 LEU 381 HA 0.04 0.13 0.81 -0.75 4.35 4.57 1yajH1 LEU 381 HB2 -0.09 0.04 0.04 -0.04 1.64 1.59 1yajH1 LEU 381 HB3 -0.22 0.04 0.18 -0.04 1.64 1.60 1yajH1 LEU 381 HG -0.09 0.05 0.00 -0.04 1.64 1.56 1yajH1 LEU 381 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.67 1yajH1 LEU 381 HD23 0.21 -0.02 -0.24 -0.04 0.89 0.79 1yajH1 LEU 382 H 0.16 0.82 0.27 -0.55 8.37 9.08 1yajH1 LEU 382 HA 0.54 -0.01 0.28 -0.75 4.35 4.41 1yajH1 LEU 382 HB2 0.77 -0.04 0.08 -0.04 1.64 2.41 1yajH1 LEU 382 HB3 0.33 0.03 0.11 -0.04 1.64 2.07 1yajH1 LEU 382 HG 0.30 0.01 -0.20 -0.04 1.64 1.71 1yajH1 LEU 382 HD13 0.12 -0.01 0.02 -0.04 0.93 1.02 1yajH1 LEU 382 HD23 0.30 -0.01 -0.06 -0.04 0.89 1.07 1yajH1 TRP 383 H 0.37 0.49 -0.55 -0.55 7.97 7.72 1yajH1 TRP 383 HA 0.10 0.02 0.45 -0.75 4.62 4.44 1yajH1 TRP 383 HB2 0.05 -0.00 0.06 -0.04 3.23 3.30 1yajH1 TRP 383 HB3 0.04 0.12 0.05 -0.04 3.23 3.40 1yajH1 TRP 383 HD1 0.00 0.07 0.03 -0.04 7.22 7.28 1yajH1 TRP 383 HE1 -0.03 -0.01 0.03 -0.04 10.20 10.15 1yajH1 TRP 383 HE3 0.08 0.11 0.10 -0.04 7.59 7.83 1yajH1 TRP 383 HZ2 -0.11 0.00 0.06 -0.04 7.44 7.34 1yajH1 TRP 383 HZ3 -0.03 0.17 0.12 -0.04 7.13 7.35 1yajH1 TRP 383 HH2 -0.27 -0.01 0.07 -0.04 7.19 6.95 1yajH1 LYS 384 H 0.11 0.30 -0.02 -0.55 8.42 8.25 1yajH1 LYS 384 HA -0.43 -0.04 0.41 -0.75 4.32 3.51 1yajH1 LYS 384 HB2 -0.05 0.05 0.18 -0.04 1.87 2.01 1yajH1 LYS 384 HB3 -0.11 0.12 0.20 -0.04 1.79 1.96 1yajH1 LYS 384 HG2 -0.08 0.02 0.08 -0.04 1.46 1.45 1yajH1 LYS 384 HG3 0.01 -0.14 0.17 -0.04 1.46 1.46 1yajH1 LYS 384 HD2 0.02 0.05 0.25 -0.04 1.69 1.97 1yajH1 LYS 384 HD3 -0.02 0.12 0.15 -0.04 1.68 1.88 1yajH1 LYS 384 HE2 0.06 -0.08 0.11 -0.04 2.99 3.04 1yajH1 LYS 384 HE3 0.16 -0.03 0.17 -0.04 2.99 3.24 1yajH1 SER 385 H 0.03 0.24 -1.54 -0.55 8.46 6.65 1yajH1 SER 385 HA 0.05 0.19 0.77 -0.75 4.49 4.75 1yajH1 SER 385 HB2 0.14 0.20 0.06 -0.04 3.95 4.31 1yajH1 SER 385 HB3 0.15 -0.13 0.09 -0.04 3.93 4.01 1yajH1 TYR 386 H -0.09 0.59 0.11 -0.55 8.29 8.35 1yajH1 TYR 386 HA -0.06 -0.22 0.49 -0.75 4.56 4.01 1yajH1 TYR 386 HB2 -0.56 0.16 0.21 -0.04 3.06 2.82 1yajH1 TYR 386 HB3 -0.33 0.08 -0.02 -0.04 2.98 2.66 1yajH1 TYR 386 HD2 -0.01 0.13 -0.16 -0.04 7.15 7.07 1yajH1 TYR 386 HE2 0.02 0.01 -0.27 -0.04 6.85 6.57 1yajH1 PRO 387 HA -0.10 0.07 0.42 -0.51 4.44 4.31 1yajH1 PRO 387 HB2 -0.01 0.06 0.08 -0.04 2.28 2.38 1yajH1 PRO 387 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1yajH1 PRO 387 HG2 -0.00 0.03 -0.07 -0.04 2.03 1.95 1yajH1 PRO 387 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 1yajH1 PRO 387 HD2 -0.04 -0.01 -0.46 -0.04 3.68 3.13 1yajH1 PRO 387 HD3 -0.01 0.11 -0.02 -0.04 3.65 3.69 1yajH1 LEU 388 H -0.09 0.63 -0.44 -0.55 8.37 7.92 1yajH1 LEU 388 HA -0.12 0.14 0.95 -0.75 4.35 4.57 1yajH1 LEU 388 HB2 -0.04 0.15 0.14 -0.04 1.64 1.85 1yajH1 LEU 388 HB3 -0.15 -0.13 -0.01 -0.04 1.64 1.32 1yajH1 LEU 388 HG 0.03 0.05 -0.19 -0.04 1.64 1.49 1yajH1 LEU 388 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.02 1yajH1 LEU 388 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1yajH1 VAL 389 H -0.13 0.27 0.14 -0.55 8.24 7.97 1yajH1 VAL 389 HA -0.21 0.21 0.91 -0.75 4.13 4.28 1yajH1 VAL 389 HB -0.10 -0.02 -0.08 -0.04 2.12 1.88 1yajH1 VAL 389 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.63 1yajH1 VAL 389 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 1yajH1 CYS 390 H -0.36 0.20 0.24 -0.55 8.50 8.03 1yajH1 CYS 390 HA -1.39 -0.01 0.33 -0.75 4.58 2.76 1yajH1 CYS 390 HB2 -0.14 0.24 0.14 -0.04 2.97 3.17 1yajH1 CYS 390 HB3 -0.28 -0.08 0.17 -0.04 2.97 2.75 1yajH1 ILE 391 H 0.16 0.12 0.01 -0.55 8.25 7.99 1yajH1 ILE 391 HA -0.03 0.23 0.89 -0.75 4.18 4.52 1yajH1 ILE 391 HB 0.26 -0.04 -0.04 -0.04 1.89 2.03 1yajH1 ILE 391 HG12 0.16 0.17 -0.32 -0.04 1.49 1.45 1yajH1 ILE 391 HG13 0.05 -0.15 -0.56 -0.04 1.21 0.51 1yajH1 ILE 391 HG23 0.19 0.03 -0.18 -0.04 0.93 0.93 1yajH1 ILE 391 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.89 1yajH1 ALA 392 H 0.06 0.22 0.07 -0.55 8.40 8.21 1yajH1 ALA 392 HA 0.25 0.05 0.42 -0.75 4.34 4.31 1yajH1 ALA 392 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1yajH1 LYS 393 H -0.35 0.18 0.21 -0.55 8.42 7.91 1yajH1 LYS 393 HA -0.52 0.11 0.42 -0.75 4.32 3.58 1yajH1 LYS 393 HB2 -2.36 0.06 0.19 -0.04 1.87 -0.28 1yajH1 LYS 393 HB3 -0.66 -0.02 0.15 -0.04 1.79 1.21 1yajH1 LYS 393 HG2 -0.81 0.03 0.01 -0.04 1.46 0.65 1yajH1 LYS 393 HG3 -0.50 -0.00 -0.15 -0.04 1.46 0.76 1yajH1 LYS 393 HD2 -0.65 -0.04 0.11 -0.04 1.69 1.07 1yajH1 LYS 393 HD3 -2.22 0.04 0.05 -0.04 1.68 -0.49 1yajH1 LYS 393 HE2 -0.41 0.03 -0.01 -0.04 2.99 2.55 1yajH1 LYS 393 HE3 -0.29 -0.02 -0.03 -0.04 2.99 2.61 1yajH1 GLU 394 H -0.18 0.11 -0.17 -0.55 8.60 7.81 1yajH1 GLU 394 HA -0.12 0.09 0.41 -0.75 4.29 3.92 1yajH1 GLU 394 HB2 -0.06 0.07 0.12 -0.04 2.09 2.18 1yajH1 GLU 394 HB3 -0.10 0.01 0.09 -0.04 1.99 1.95 1yajH1 GLU 394 HG2 -0.11 -0.15 0.03 -0.04 2.34 2.07 1yajH1 GLU 394 HG3 -0.06 0.07 -0.10 -0.04 2.34 2.21 1yajH1 LEU 395 H -0.05 0.41 -0.81 -0.55 8.37 7.38 1yajH1 LEU 395 HA 0.00 0.16 0.88 -0.75 4.35 4.63 1yajH1 LEU 395 HB2 0.03 0.21 0.02 -0.04 1.64 1.85 1yajH1 LEU 395 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 1yajH1 LEU 395 HG -0.03 -0.10 -0.18 -0.04 1.64 1.29 1yajH1 LEU 395 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.89 1yajH1 LEU 395 HD23 -0.01 0.01 0.06 -0.04 0.89 0.90 1yajH1 ILE 396 H -0.00 0.36 0.02 -0.55 8.25 8.08 1yajH1 ILE 396 HA 0.16 0.03 0.32 -0.75 4.18 3.93 1yajH1 ILE 396 HB 0.01 0.08 0.13 -0.04 1.89 2.07 1yajH1 ILE 396 HG12 -0.02 0.04 0.20 -0.04 1.49 1.67 1yajH1 ILE 396 HG13 0.06 -0.05 0.04 -0.04 1.21 1.23 1yajH1 ILE 396 HG23 0.17 0.00 -0.06 -0.04 0.93 1.01 1yajH1 ILE 396 HD13 0.35 0.03 -0.23 -0.04 0.88 0.99 1yajH1 PRO 397 HA 0.05 0.01 0.31 -0.51 4.44 4.29 1yajH1 PRO 397 HB2 0.01 0.07 -0.08 -0.04 2.28 2.23 1yajH1 PRO 397 HB3 0.01 0.01 -0.00 -0.04 2.02 2.00 1yajH1 PRO 397 HG2 -0.04 0.07 -0.01 -0.04 2.03 2.01 1yajH1 PRO 397 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.98 1yajH1 PRO 397 HD2 -0.02 0.11 -0.29 -0.04 3.68 3.45 1yajH1 PRO 397 HD3 -0.04 0.28 0.18 -0.04 3.65 4.03 1yajH1 GLU 398 H 0.04 0.18 -0.55 -0.55 8.60 7.73 1yajH1 GLU 398 HA 0.05 0.04 0.32 -0.75 4.29 3.96 1yajH1 GLU 398 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1yajH1 GLU 398 HB3 0.04 0.06 0.16 -0.04 1.99 2.20 1yajH1 GLU 398 HG2 0.07 -0.04 -0.10 -0.04 2.34 2.23 1yajH1 GLU 398 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 1yajH1 ALA 399 H 0.10 0.47 0.04 -0.55 8.40 8.46 1yajH1 ALA 399 HA 0.16 0.01 0.37 -0.75 4.34 4.11 1yajH1 ALA 399 HB3 0.16 0.03 0.06 -0.04 1.41 1.61 1yajH1 THR 400 H 0.15 0.67 -0.20 -0.55 8.28 8.35 1yajH1 THR 400 HA 0.21 -0.08 0.25 -0.75 4.39 4.03 1yajH1 THR 400 HB 0.11 0.13 -0.05 -0.04 4.32 4.47 1yajH1 THR 400 HG23 0.14 -0.05 -0.01 -0.04 1.22 1.26 1yajH1 GLU 401 H 0.11 0.56 -0.76 -0.55 8.60 7.95 1yajH1 GLU 401 HA 0.07 0.02 0.52 -0.75 4.29 4.15 1yajH1 GLU 401 HB2 0.05 0.10 0.09 -0.04 2.09 2.30 1yajH1 GLU 401 HB3 0.06 0.16 0.16 -0.04 1.99 2.32 1yajH1 GLU 401 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 1yajH1 GLU 401 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.15 1yajH1 LYS 402 H 0.09 0.37 0.10 -0.55 8.42 8.42 1yajH1 LYS 402 HA -0.11 0.04 0.37 -0.75 4.32 3.87 1yajH1 LYS 402 HB2 -0.16 -0.01 0.09 -0.04 1.87 1.75 1yajH1 LYS 402 HB3 -0.02 0.08 0.13 -0.04 1.79 1.94 1yajH1 LYS 402 HG2 -1.21 -0.04 -0.05 -0.04 1.46 0.12 1yajH1 LYS 402 HG3 -0.57 0.00 -0.07 -0.04 1.46 0.79 1yajH1 LYS 402 HD2 -0.39 0.01 0.04 -0.04 1.69 1.31 1yajH1 LYS 402 HD3 -0.70 0.01 -0.00 -0.04 1.68 0.94 1yajH1 LYS 402 HE2 -1.52 -0.02 -0.05 -0.04 2.99 1.35 1yajH1 LYS 402 HE3 -0.58 -0.03 -0.03 -0.04 2.99 2.31 1yajH1 TYR 403 H 0.25 0.26 -0.47 -0.55 8.29 7.77 1yajH1 TYR 403 HA -0.01 0.21 0.92 -0.75 4.56 4.93 1yajH1 TYR 403 HB2 0.12 0.02 0.02 -0.04 3.06 3.18 1yajH1 TYR 403 HB3 0.11 0.01 -0.10 -0.04 2.98 2.96 1yajH1 TYR 403 HD2 0.02 0.04 -0.12 -0.04 7.15 7.06 1yajH1 TYR 403 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.70 1yajH1 LEU 404 H 0.24 0.26 0.01 -0.55 8.37 8.34 1yajH1 LEU 404 HA 0.13 0.03 0.50 -0.75 4.35 4.26 1yajH1 LEU 404 HB2 0.15 0.31 0.17 -0.04 1.64 2.23 1yajH1 LEU 404 HB3 0.11 -0.09 0.16 -0.04 1.64 1.78 1yajH1 LEU 404 HG 0.28 -0.03 -0.09 -0.04 1.64 1.75 1yajH1 LEU 404 HD13 0.28 -0.01 0.00 -0.04 0.93 1.16 1yajH1 LEU 404 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.98 1yajH1 GLY 405 H 0.06 0.27 -0.74 -0.55 8.43 7.47 1yajH1 GLY 405 HA2 0.04 0.11 0.81 -0.51 4.01 4.46 1yajH1 GLY 405 HA3 0.03 0.12 0.31 -0.51 4.01 3.96 1yajH1 GLY 406 H 0.03 0.19 -0.18 -0.55 8.43 7.92 1yajH1 GLY 406 HA2 -0.01 0.06 0.38 -0.51 4.01 3.93 1yajH1 GLY 406 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1yajH1 THR 407 H 0.03 0.06 -0.10 -0.55 8.28 7.72 1yajH1 THR 407 HA 0.01 0.31 0.86 -0.75 4.39 4.82 1yajH1 THR 407 HB 0.02 -0.18 0.11 -0.04 4.32 4.23 1yajH1 THR 407 HG23 0.01 0.02 -0.17 -0.04 1.22 1.05 1yajH1 ASP 408 H 0.02 0.16 0.00 -0.55 8.40 8.04 1yajH1 ASP 408 HA 0.02 0.22 0.80 -0.75 4.63 4.92 1yajH1 ASP 408 HB2 0.01 -0.00 0.19 -0.04 2.71 2.87 1yajH1 ASP 408 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 1yajH1 ASP 409 H 0.03 0.25 -0.25 -0.55 8.40 7.89 1yajH1 ASP 409 HA 0.02 0.20 0.84 -0.75 4.63 4.94 1yajH1 ASP 409 HB2 0.02 0.12 -0.08 -0.04 2.71 2.74 1yajH1 ASP 409 HB3 0.03 -0.04 0.13 -0.04 2.70 2.78 1yajH1 THR 410 H 0.03 0.25 0.06 -0.55 8.28 8.07 1yajH1 THR 410 HA 0.04 0.34 0.36 -0.75 4.39 4.38 1yajH1 THR 410 HB 0.03 -0.19 -0.05 -0.04 4.32 4.06 1yajH1 THR 410 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 1yajH1 VAL 411 H 0.03 0.03 -0.42 -0.55 8.24 7.33 1yajH1 VAL 411 HA 0.05 0.29 0.57 -0.75 4.13 4.28 1yajH1 VAL 411 HB 0.03 -0.15 0.15 -0.04 2.12 2.11 1yajH1 VAL 411 HG13 0.04 0.04 -0.04 -0.04 0.97 0.96 1yajH1 VAL 411 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 1yajH1 LYS 412 H 0.04 0.08 0.03 -0.55 8.42 8.02 1yajH1 LYS 412 HA 0.06 0.05 0.31 -0.75 4.32 3.98 1yajH1 LYS 412 HB2 0.04 0.00 0.05 -0.04 1.87 1.93 1yajH1 LYS 412 HB3 0.05 0.05 0.05 -0.04 1.79 1.90 1yajH1 LYS 412 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 1yajH1 LYS 412 HG3 0.03 -0.09 0.10 -0.04 1.46 1.46 1yajH1 LYS 412 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1yajH1 LYS 412 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1yajH1 LYS 412 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1yajH1 LYS 412 HE3 0.02 0.02 0.00 -0.04 2.99 3.00 1yajH1 LYS 413 H 0.06 0.32 -0.67 -0.55 8.42 7.59 1yajH1 LYS 413 HA 0.11 0.04 0.40 -0.75 4.32 4.11 1yajH1 LYS 413 HB2 0.06 0.05 0.22 -0.04 1.87 2.16 1yajH1 LYS 413 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.80 1yajH1 LYS 413 HG2 0.07 0.05 -0.01 -0.04 1.46 1.54 1yajH1 LYS 413 HG3 0.05 -0.09 -0.18 -0.04 1.46 1.20 1yajH1 LYS 413 HD2 0.04 -0.02 0.06 -0.04 1.69 1.72 1yajH1 LYS 413 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 1yajH1 LYS 413 HE2 0.03 -0.08 -0.07 -0.04 2.99 2.84 1yajH1 LYS 413 HE3 0.03 -0.24 0.02 -0.04 2.99 2.76 1yajH1 LYS 414 H 0.09 0.52 0.13 -0.55 8.42 8.61 1yajH1 LYS 414 HA 0.18 -0.03 0.34 -0.75 4.32 4.06 1yajH1 LYS 414 HB2 0.10 -0.07 0.01 -0.04 1.87 1.87 1yajH1 LYS 414 HB3 0.10 0.20 0.22 -0.04 1.79 2.27 1yajH1 LYS 414 HG2 0.16 0.00 -0.35 -0.04 1.46 1.23 1yajH1 LYS 414 HG3 0.16 -0.06 -0.11 -0.04 1.46 1.41 1yajH1 LYS 414 HD2 0.09 -0.10 -0.18 -0.04 1.69 1.46 1yajH1 LYS 414 HD3 0.10 0.05 -0.01 -0.04 1.68 1.77 1yajH1 LYS 414 HE2 0.13 0.03 -0.07 -0.04 2.99 3.04 1yajH1 LYS 414 HE3 0.13 -0.04 -0.09 -0.04 2.99 2.94 1yajH1 ASP 415 H 0.12 0.35 -0.15 -0.55 8.40 8.17 1yajH1 ASP 415 HA 0.14 0.00 0.33 -0.75 4.63 4.34 1yajH1 ASP 415 HB2 0.09 0.11 0.00 -0.04 2.71 2.87 1yajH1 ASP 415 HB3 0.09 -0.02 0.02 -0.04 2.70 2.75 1yajH1 LEU 416 H 0.16 0.42 -0.47 -0.55 8.37 7.93 1yajH1 LEU 416 HA 0.19 -0.02 0.46 -0.75 4.35 4.23 1yajH1 LEU 416 HB2 0.17 0.16 0.32 -0.04 1.64 2.25 1yajH1 LEU 416 HB3 0.23 -0.12 -0.15 -0.04 1.64 1.56 1yajH1 LEU 416 HG 0.10 0.09 0.06 -0.04 1.64 1.85 1yajH1 LEU 416 HD13 0.09 0.03 -0.06 -0.04 0.93 0.95 1yajH1 LEU 416 HD23 0.13 -0.03 0.01 -0.04 0.89 0.96 1yajH1 PHE 417 H 0.32 0.69 0.06 -0.55 8.34 8.86 1yajH1 PHE 417 HA 0.11 -0.01 0.42 -0.75 4.62 4.38 1yajH1 PHE 417 HB2 0.12 -0.03 0.04 -0.04 3.15 3.23 1yajH1 PHE 417 HB3 0.14 0.12 0.14 -0.04 3.06 3.42 1yajH1 PHE 417 HD2 0.16 -0.00 -0.06 -0.04 7.28 7.34 1yajH1 PHE 417 HE2 0.30 0.01 -0.06 -0.04 7.38 7.59 1yajH1 PHE 417 HZ 0.18 0.04 -0.12 -0.04 7.32 7.39 1yajH1 LEU 418 H 0.24 0.61 -0.10 -0.55 8.37 8.57 1yajH1 LEU 418 HA 0.11 0.01 0.44 -0.75 4.35 4.16 1yajH1 LEU 418 HB2 0.17 0.11 0.09 -0.04 1.64 1.96 1yajH1 LEU 418 HB3 0.22 0.01 -0.04 -0.04 1.64 1.79 1yajH1 LEU 418 HG 0.26 0.07 -0.04 -0.04 1.64 1.90 1yajH1 LEU 418 HD13 0.13 0.03 -0.00 -0.04 0.93 1.04 1yajH1 LEU 418 HD23 0.24 0.02 0.00 -0.04 0.89 1.11 1yajH1 ASP 419 H 0.13 0.59 -0.21 -0.55 8.40 8.37 1yajH1 ASP 419 HA 0.11 -0.07 0.44 -0.75 4.63 4.35 1yajH1 ASP 419 HB2 0.17 0.22 0.26 -0.04 2.71 3.32 1yajH1 ASP 419 HB3 0.27 -0.00 0.01 -0.04 2.70 2.94 1yajH1 LEU 420 H -0.03 0.31 -0.61 -0.55 8.37 7.50 1yajH1 LEU 420 HA -0.51 -0.00 0.42 -0.75 4.35 3.51 1yajH1 LEU 420 HB2 -0.28 -0.04 0.07 -0.04 1.64 1.35 1yajH1 LEU 420 HB3 -0.27 0.36 0.31 -0.04 1.64 2.01 1yajH1 LEU 420 HG -0.01 -0.07 -0.07 -0.04 1.64 1.45 1yajH1 LEU 420 HD13 -0.42 0.02 -0.24 -0.04 0.93 0.24 1yajH1 LEU 420 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1yajH1 ILE 421 H -0.42 0.51 0.03 -0.55 8.25 7.81 1yajH1 ILE 421 HA -0.44 0.07 0.38 -0.75 4.18 3.44 1yajH1 ILE 421 HB -0.85 0.04 0.17 -0.04 1.89 1.22 1yajH1 ILE 421 HG12 -0.54 0.00 0.00 -0.04 1.49 0.92 1yajH1 ILE 421 HG13 -0.93 0.11 0.07 -0.04 1.21 0.42 1yajH1 ILE 421 HG23 -1.16 -0.01 -0.14 -0.04 0.93 -0.42 1yajH1 ILE 421 HD13 -0.51 -0.00 -0.04 -0.04 0.88 0.28 1yajH1 ALA 422 H -0.15 0.61 -0.12 -0.55 8.40 8.19 1yajH1 ALA 422 HA 0.11 -0.03 0.36 -0.75 4.34 4.03 1yajH1 ALA 422 HB3 0.09 -0.01 0.12 -0.04 1.41 1.58 1yajH1 ASP 423 H -0.02 0.55 -0.22 -0.55 8.40 8.15 1yajH1 ASP 423 HA 0.02 -0.15 0.50 -0.75 4.63 4.25 1yajH1 ASP 423 HB2 0.08 0.28 0.18 -0.04 2.71 3.21 1yajH1 ASP 423 HB3 0.20 -0.09 0.04 -0.04 2.70 2.81 1yajH1 VAL 424 H -0.37 0.40 -0.30 -0.55 8.24 7.43 1yajH1 VAL 424 HA -0.71 0.02 0.50 -0.75 4.13 3.19 1yajH1 VAL 424 HB -0.51 0.08 0.15 -0.04 2.12 1.80 1yajH1 VAL 424 HG13 -0.39 0.00 -0.10 -0.04 0.97 0.44 1yajH1 VAL 424 HG23 -1.49 -0.02 -0.02 -0.04 0.95 -0.62 1yajH1 MET 425 H -0.26 0.39 0.01 -0.55 8.47 8.06 1yajH1 MET 425 HA -0.41 0.18 0.65 -0.75 4.52 4.19 1yajH1 MET 425 HB2 -0.42 -0.14 0.09 -0.04 2.15 1.64 1yajH1 MET 425 HB3 -0.80 -0.05 0.05 -0.04 2.03 1.19 1yajH1 MET 425 HG2 -0.36 0.10 -0.03 -0.04 2.63 2.30 1yajH1 MET 425 HG3 -0.32 -0.05 -0.12 -0.04 2.56 2.03 1yajH1 MET 425 HE3 -0.01 -0.04 -0.03 -0.04 2.10 1.97 1yajH1 PHE 426 H 0.10 0.46 0.02 -0.55 8.34 8.37 1yajH1 PHE 426 HA -0.09 0.17 0.88 -0.75 4.62 4.82 1yajH1 PHE 426 HB2 -0.03 -0.06 0.16 -0.04 3.15 3.17 1yajH1 PHE 426 HB3 -0.03 -0.07 -0.02 -0.04 3.06 2.89 1yajH1 PHE 426 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 1yajH1 PHE 426 HE2 0.07 0.07 0.03 -0.04 7.38 7.51 1yajH1 PHE 426 HZ -0.14 -0.01 0.04 -0.04 7.32 7.16 1yajH1 GLY 427 H 0.12 0.22 0.12 -0.55 8.43 8.35 1yajH1 GLY 427 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1yajH1 GLY 427 HA3 0.02 0.00 0.44 -0.51 4.01 3.96 1yajH1 VAL 428 H -0.08 0.54 0.13 -0.55 8.24 8.28 1yajH1 VAL 428 HA -0.01 -0.04 0.38 -0.75 4.13 3.70 1yajH1 VAL 428 HB -0.27 0.19 0.04 -0.04 2.12 2.04 1yajH1 VAL 428 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 1yajH1 VAL 428 HG23 0.05 -0.03 -0.06 -0.04 0.95 0.86 1yajH1 PRO 429 HA -0.12 0.04 0.36 -0.51 4.44 4.20 1yajH1 PRO 429 HB2 -0.14 0.01 -0.09 -0.04 2.28 2.01 1yajH1 PRO 429 HB3 -0.16 -0.06 -0.17 -0.04 2.02 1.59 1yajH1 PRO 429 HG2 -0.26 0.31 -0.26 -0.04 2.03 1.79 1yajH1 PRO 429 HG3 -0.26 0.01 -0.05 -0.04 2.03 1.70 1yajH1 PRO 429 HD2 -0.14 -0.00 -0.83 -0.04 3.68 2.66 1yajH1 PRO 429 HD3 -0.25 0.11 -0.05 -0.04 3.65 3.41 1yajH1 SER 430 H -0.07 0.93 -0.17 -0.55 8.46 8.60 1yajH1 SER 430 HA -0.10 -0.04 0.40 -0.75 4.49 4.00 1yajH1 SER 430 HB2 -0.08 0.18 0.02 -0.04 3.95 4.03 1yajH1 SER 430 HB3 -0.14 -0.06 -0.16 -0.04 3.93 3.53 1yajH1 VAL 431 H -0.09 0.69 0.05 -0.55 8.24 8.33 1yajH1 VAL 431 HA -0.21 -0.02 0.28 -0.75 4.13 3.43 1yajH1 VAL 431 HB -0.02 0.06 0.05 -0.04 2.12 2.17 1yajH1 VAL 431 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 1yajH1 VAL 431 HG23 -0.10 0.06 -0.10 -0.04 0.95 0.77 1yajH1 ILE 432 H -0.05 0.53 -0.38 -0.55 8.25 7.80 1yajH1 ILE 432 HA 0.02 -0.00 0.36 -0.75 4.18 3.80 1yajH1 ILE 432 HB -0.05 0.11 0.08 -0.04 1.89 2.00 1yajH1 ILE 432 HG12 -0.00 -0.09 -0.01 -0.04 1.49 1.34 1yajH1 ILE 432 HG13 -0.04 0.48 0.10 -0.04 1.21 1.71 1yajH1 ILE 432 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 1yajH1 ILE 432 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.66 1yajH1 VAL 433 H -0.05 0.45 -0.10 -0.55 8.24 7.98 1yajH1 VAL 433 HA 0.03 0.02 0.29 -0.75 4.13 3.72 1yajH1 VAL 433 HB -0.09 0.11 0.18 -0.04 2.12 2.28 1yajH1 VAL 433 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 1yajH1 VAL 433 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 1yajH1 ALA 434 H -0.12 0.42 -0.35 -0.55 8.40 7.80 1yajH1 ALA 434 HA -0.09 0.05 0.44 -0.75 4.34 3.99 1yajH1 ALA 434 HB3 -0.37 0.01 0.07 -0.04 1.41 1.08 1yajH1 ARG 435 H 0.08 0.63 0.08 -0.55 8.46 8.70 1yajH1 ARG 435 HA 0.29 0.01 0.38 -0.75 4.34 4.27 1yajH1 ARG 435 HB2 0.09 0.09 0.21 -0.04 1.90 2.25 1yajH1 ARG 435 HB3 0.10 -0.05 0.02 -0.04 1.80 1.84 1yajH1 ARG 435 HG2 0.38 -0.04 0.06 -0.04 1.67 2.02 1yajH1 ARG 435 HG3 0.20 0.27 0.06 -0.04 1.67 2.16 1yajH1 ARG 435 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.19 1yajH1 ARG 435 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 1yajH1 ASN 436 H 0.08 0.67 -0.22 -0.55 8.53 8.52 1yajH1 ASN 436 HA 0.06 -0.02 0.37 -0.75 4.76 4.42 1yajH1 ASN 436 HB2 0.07 0.07 0.02 -0.04 2.88 2.99 1yajH1 ASN 436 HB3 0.06 0.10 -0.00 -0.04 2.79 2.90 1yajH1 ASN 436 HD21 0.01 -0.09 -0.09 -0.04 7.03 6.82 1yajH1 ASN 436 HD22 0.02 -0.03 -0.12 -0.04 7.74 7.57 1yajH1 HIS 437 H 0.21 0.37 -0.36 -0.55 8.41 8.08 1yajH1 HIS 437 HA 0.10 0.09 0.53 -0.75 4.63 4.61 1yajH1 HIS 437 HB2 0.15 0.10 0.21 -0.04 3.26 3.69 1yajH1 HIS 437 HB3 0.11 -0.00 0.20 -0.04 3.20 3.46 1yajH1 HIS 437 HD2 0.20 -0.01 -0.01 -0.04 6.97 7.11 1yajH1 HIS 437 HE1 0.17 0.36 0.00 -0.04 7.75 8.24 1yajH1 ARG 438 H 0.21 0.57 0.08 -0.55 8.46 8.77 1yajH1 ARG 438 HA 0.08 0.12 0.39 -0.75 4.34 4.17 1yajH1 ARG 438 HB2 0.15 0.09 0.19 -0.04 1.90 2.30 1yajH1 ARG 438 HB3 0.13 0.17 0.24 -0.04 1.80 2.30 1yajH1 ARG 438 HG2 0.02 -0.03 -0.43 -0.04 1.67 1.19 1yajH1 ARG 438 HG3 0.01 -0.15 0.03 -0.04 1.67 1.52 1yajH1 ARG 438 HD2 -0.04 -0.23 -0.31 -0.04 3.22 2.60 1yajH1 ARG 438 HD3 -0.08 0.26 -0.01 -0.04 3.22 3.35 1yajH1 ASP 439 H 0.06 0.44 -0.28 -0.55 8.40 8.08 1yajH1 ASP 439 HA 0.02 -0.06 0.40 -0.75 4.63 4.23 1yajH1 ASP 439 HB2 0.03 0.23 0.07 -0.04 2.71 3.00 1yajH1 ASP 439 HB3 0.02 -0.06 0.03 -0.04 2.70 2.64 1yajH1 ALA 440 H -0.01 0.45 -0.38 -0.55 8.40 7.92 1yajH1 ALA 440 HA -0.00 -0.01 0.47 -0.75 4.34 4.05 1yajH1 ALA 440 HB3 -0.06 0.06 0.15 -0.04 1.41 1.52 1yajH1 GLY 441 H -0.02 0.40 -0.86 -0.55 8.43 7.41 1yajH1 GLY 441 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 1yajH1 GLY 441 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.86 1yajH1 ALA 442 H -0.08 0.27 -0.15 -0.55 8.40 7.89 1yajH1 ALA 442 HA -0.02 0.20 0.80 -0.75 4.34 4.57 1yajH1 ALA 442 HB3 -0.30 0.03 -0.18 -0.04 1.41 0.92 1yajH1 PRO 443 HA 0.06 -0.06 0.43 -0.51 4.44 4.36 1yajH1 PRO 443 HB2 0.21 -0.02 0.18 -0.04 2.28 2.61 1yajH1 PRO 443 HB3 0.21 0.02 0.12 -0.04 2.02 2.32 1yajH1 PRO 443 HG2 0.07 0.10 0.11 -0.04 2.03 2.27 1yajH1 PRO 443 HG3 0.07 -0.01 0.08 -0.04 2.03 2.13 1yajH1 PRO 443 HD2 0.08 0.11 -0.00 -0.04 3.68 3.82 1yajH1 PRO 443 HD3 0.03 0.19 0.17 -0.04 3.65 4.01 1yajH1 THR 444 H -0.07 0.09 0.29 -0.55 8.28 8.04 1yajH1 THR 444 HA 0.17 0.35 1.04 -0.75 4.39 5.20 1yajH1 THR 444 HB 0.15 -0.03 0.11 -0.04 4.32 4.51 1yajH1 THR 444 HG23 0.01 -0.02 0.03 -0.04 1.22 1.19 1yajH1 TYR 445 H 0.03 0.54 0.44 -0.55 8.29 8.75 1yajH1 TYR 445 HA 0.15 0.05 0.94 -0.75 4.56 4.95 1yajH1 TYR 445 HB2 -0.41 0.05 0.07 -0.04 3.06 2.72 1yajH1 TYR 445 HB3 -0.53 -0.01 0.01 -0.04 2.98 2.41 1yajH1 TYR 445 HD2 -0.25 0.07 -0.19 -0.04 7.15 6.74 1yajH1 TYR 445 HE2 -0.03 0.10 -0.09 -0.04 6.85 6.79 1yajH1 MET 446 H 0.54 0.26 0.30 -0.55 8.47 9.02 1yajH1 MET 446 HA 0.03 0.46 1.17 -0.75 4.52 5.43 1yajH1 MET 446 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.11 1yajH1 MET 446 HB3 -0.18 -0.08 0.08 -0.04 2.03 1.81 1yajH1 MET 446 HG2 -0.37 0.14 0.12 -0.04 2.63 2.48 1yajH1 MET 446 HG3 -0.55 -0.02 -0.21 -0.04 2.56 1.74 1yajH1 MET 446 HE3 -0.33 -0.01 -0.16 -0.04 2.10 1.56 1yajH1 TYR 447 H -0.16 0.37 0.41 -0.55 8.29 8.36 1yajH1 TYR 447 HA 0.04 0.22 0.79 -0.75 4.56 4.85 1yajH1 TYR 447 HB2 -0.24 0.01 0.05 -0.04 3.06 2.83 1yajH1 TYR 447 HB3 0.24 0.09 -0.34 -0.04 2.98 2.93 1yajH1 TYR 447 HD2 0.16 0.06 -0.45 -0.04 7.15 6.88 1yajH1 TYR 447 HE2 0.18 -0.01 -0.20 -0.04 6.85 6.78 1yajH1 GLU 448 H 0.26 0.54 0.34 -0.55 8.60 9.19 1yajH1 GLU 448 HA 0.07 0.40 1.12 -0.75 4.29 5.12 1yajH1 GLU 448 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 1yajH1 GLU 448 HB3 0.23 -0.00 0.16 -0.04 1.99 2.33 1yajH1 GLU 448 HG2 0.11 0.03 -0.25 -0.04 2.34 2.19 1yajH1 GLU 448 HG3 0.03 -0.03 -0.14 -0.04 2.34 2.16 1yajH1 PHE 449 H 0.46 0.51 0.35 -0.55 8.34 9.11 1yajH1 PHE 449 HA 0.14 0.23 0.69 -0.75 4.62 4.93 1yajH1 PHE 449 HB2 0.35 0.05 0.00 -0.04 3.15 3.51 1yajH1 PHE 449 HB3 0.21 -0.12 0.11 -0.04 3.06 3.22 1yajH1 PHE 449 HD2 0.08 -0.01 -0.13 -0.04 7.28 7.17 1yajH1 PHE 449 HE2 0.06 0.06 -0.30 -0.04 7.38 7.16 1yajH1 PHE 449 HZ 0.03 0.05 -0.19 -0.04 7.32 7.17 1yajH1 GLN 450 H -0.40 0.48 0.13 -0.55 8.47 8.14 1yajH1 GLN 450 HA -0.10 0.06 0.74 -0.75 4.36 4.30 1yajH1 GLN 450 HB2 -0.05 -0.00 0.12 -0.04 2.15 2.17 1yajH1 GLN 450 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 1yajH1 GLN 450 HG2 -0.05 0.36 0.15 -0.04 2.40 2.82 1yajH1 GLN 450 HG3 -0.06 -0.14 0.15 -0.04 2.39 2.29 1yajH1 GLN 450 HE21 0.00 0.02 -0.03 -0.04 6.97 6.93 1yajH1 GLN 450 HE22 -0.01 -0.06 -0.07 -0.04 7.69 7.50 1yajH1 TYR 451 H -0.39 0.21 0.00 -0.55 8.29 7.56 1yajH1 TYR 451 HA -0.22 0.18 0.69 -0.75 4.56 4.45 1yajH1 TYR 451 HB2 -0.57 -0.01 -0.24 -0.04 3.06 2.21 1yajH1 TYR 451 HB3 -0.72 -0.02 -0.13 -0.04 2.98 2.07 1yajH1 TYR 451 HD2 -0.02 -0.06 -0.22 -0.04 7.15 6.81 1yajH1 TYR 451 HE2 -0.04 -0.03 -0.13 -0.04 6.85 6.60 1yajH1 ARG 452 H -0.98 0.23 0.07 -0.55 8.46 7.23 1yajH1 ARG 452 HA -0.08 0.13 1.09 -0.75 4.34 4.72 1yajH1 ARG 452 HB2 -0.18 0.00 0.09 -0.04 1.90 1.77 1yajH1 ARG 452 HB3 -0.32 -0.03 0.16 -0.04 1.80 1.57 1yajH1 ARG 452 HG2 -0.19 0.06 -0.24 -0.04 1.67 1.26 1yajH1 ARG 452 HG3 -0.11 -0.05 0.04 -0.04 1.67 1.50 1yajH1 ARG 452 HD2 -0.12 0.30 -0.04 -0.04 3.22 3.32 1yajH1 ARG 452 HD3 -0.16 -0.07 -0.02 -0.04 3.22 2.93 1yajH1 PRO 453 HA 0.10 0.03 0.54 -0.51 4.44 4.61 1yajH1 PRO 453 HB2 -0.09 -0.03 -0.01 -0.04 2.28 2.11 1yajH1 PRO 453 HB3 0.22 0.04 0.06 -0.04 2.02 2.30 1yajH1 PRO 453 HG2 -0.16 0.05 0.02 -0.04 2.03 1.90 1yajH1 PRO 453 HG3 -0.01 0.13 0.08 -0.04 2.03 2.18 1yajH1 PRO 453 HD2 0.10 0.05 0.25 -0.04 3.68 4.04 1yajH1 PRO 453 HD3 0.38 0.11 -0.09 -0.04 3.65 4.01 1yajH1 SER 454 H -0.47 0.11 0.18 -0.55 8.46 7.73 1yajH1 SER 454 HA -0.28 0.13 0.48 -0.75 4.49 4.07 1yajH1 SER 454 HB2 -0.32 0.05 0.14 -0.04 3.95 3.79 1yajH1 SER 454 HB3 -0.35 -0.10 0.17 -0.04 3.93 3.61 1yajH1 PHE 455 H -0.63 -0.06 -0.42 -0.55 8.34 6.68 1yajH1 PHE 455 HA -0.09 0.22 0.60 -0.75 4.62 4.59 1yajH1 PHE 455 HB2 -0.55 0.00 0.03 -0.04 3.15 2.59 1yajH1 PHE 455 HB3 -0.03 0.12 0.08 -0.04 3.06 3.18 1yajH1 PHE 455 HD2 -0.22 0.04 -0.08 -0.04 7.28 6.98 1yajH1 PHE 455 HE2 0.00 0.09 -0.16 -0.04 7.38 7.26 1yajH1 PHE 455 HZ -0.04 -0.03 -0.18 -0.04 7.32 7.03 1yajH1 SER 456 H -0.16 0.17 -0.72 -0.55 8.46 7.21 1yajH1 SER 456 HA -0.03 0.08 0.53 -0.75 4.49 4.33 1yajH1 SER 456 HB2 -0.16 0.08 -0.03 -0.04 3.95 3.80 1yajH1 SER 456 HB3 -0.17 -0.05 0.04 -0.04 3.93 3.70 1yajH1 SER 457 H -0.09 0.03 0.11 -0.55 8.46 7.97 1yajH1 SER 457 HA -0.03 0.15 0.47 -0.75 4.49 4.33 1yajH1 SER 457 HB2 0.18 0.09 0.09 -0.04 3.95 4.27 1yajH1 SER 457 HB3 -0.59 -0.06 0.04 -0.04 3.93 3.28 1yajH1 ASP 458 H -0.07 0.16 0.16 -0.55 8.40 8.11 1yajH1 ASP 458 HA -0.13 0.15 0.35 -0.75 4.63 4.25 1yajH1 ASP 458 HB2 -0.05 -0.04 0.07 -0.04 2.71 2.65 1yajH1 ASP 458 HB3 -0.06 0.01 0.04 -0.04 2.70 2.65 1yajH1 MET 459 H -0.15 0.02 -0.29 -0.55 8.47 7.50 1yajH1 MET 459 HA -0.13 0.14 0.48 -0.75 4.52 4.26 1yajH1 MET 459 HB2 0.11 -0.03 -0.04 -0.04 2.15 2.15 1yajH1 MET 459 HB3 0.10 0.03 0.10 -0.04 2.03 2.22 1yajH1 MET 459 HG2 0.02 0.04 -0.03 -0.04 2.63 2.62 1yajH1 MET 459 HG3 0.02 -0.07 -0.03 -0.04 2.56 2.44 1yajH1 MET 459 HE3 0.18 -0.01 -0.02 -0.04 2.10 2.22 1yajH1 LYS 460 H -0.61 0.53 -0.64 -0.55 8.42 7.15 1yajH1 LYS 460 HA -1.67 0.09 0.60 -0.75 4.32 2.59 1yajH1 LYS 460 HB2 -1.50 -0.16 0.03 -0.04 1.87 0.20 1yajH1 LYS 460 HB3 -0.56 0.23 0.09 -0.04 1.79 1.51 1yajH1 LYS 460 HG2 -0.31 0.17 -0.25 -0.04 1.46 1.03 1yajH1 LYS 460 HG3 -0.44 -0.11 -0.03 -0.04 1.46 0.84 1yajH1 LYS 460 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.53 1yajH1 LYS 460 HD3 -0.17 0.07 -0.01 -0.04 1.68 1.53 1yajH1 LYS 460 HE2 -0.01 0.15 -0.04 -0.04 2.99 3.06 1yajH1 LYS 460 HE3 0.18 -0.18 -0.02 -0.04 2.99 2.93 1yajH1 PRO 461 HA -0.15 0.05 0.39 -0.51 4.44 4.22 1yajH1 PRO 461 HB2 -0.05 -0.16 0.03 -0.04 2.28 2.06 1yajH1 PRO 461 HB3 -0.06 0.11 0.11 -0.04 2.02 2.14 1yajH1 PRO 461 HG2 -0.06 -0.11 0.08 -0.04 2.03 1.91 1yajH1 PRO 461 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1yajH1 PRO 461 HD2 -0.66 0.00 0.26 -0.04 3.68 3.24 1yajH1 PRO 461 HD3 -0.24 0.30 0.24 -0.04 3.65 3.91 1yajH1 LYS 462 H -0.11 0.16 0.17 -0.55 8.42 8.08 1yajH1 LYS 462 HA -0.13 0.18 0.38 -0.75 4.32 4.00 1yajH1 LYS 462 HB2 -0.08 -0.03 0.03 -0.04 1.87 1.74 1yajH1 LYS 462 HB3 -0.10 0.01 0.13 -0.04 1.79 1.79 1yajH1 LYS 462 HG2 -0.13 0.13 0.05 -0.04 1.46 1.47 1yajH1 LYS 462 HG3 -0.10 -0.05 0.12 -0.04 1.46 1.39 1yajH1 LYS 462 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.56 1yajH1 LYS 462 HD3 -0.09 -0.01 0.02 -0.04 1.68 1.57 1yajH1 LYS 462 HE2 -0.10 0.08 0.01 -0.04 2.99 2.94 1yajH1 LYS 462 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 1yajH1 THR 463 H -0.06 -0.04 -0.78 -0.55 8.28 6.85 1yajH1 THR 463 HA -0.04 0.16 0.54 -0.75 4.39 4.29 1yajH1 THR 463 HB -0.01 0.01 0.03 -0.04 4.32 4.31 1yajH1 THR 463 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1yajH1 VAL 464 H -0.05 0.43 -0.20 -0.55 8.24 7.87 1yajH1 VAL 464 HA 0.02 0.04 0.47 -0.75 4.13 3.91 1yajH1 VAL 464 HB 0.00 0.11 0.04 -0.04 2.12 2.23 1yajH1 VAL 464 HG13 0.11 -0.08 -0.18 -0.04 0.97 0.78 1yajH1 VAL 464 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1yajH1 ILE 465 H 0.01 0.23 0.05 -0.55 8.25 7.99 1yajH1 ILE 465 HA -0.06 0.17 0.76 -0.75 4.18 4.29 1yajH1 ILE 465 HB -0.04 0.03 0.06 -0.04 1.89 1.90 1yajH1 ILE 465 HG12 -0.15 -0.00 -0.19 -0.04 1.49 1.11 1yajH1 ILE 465 HG13 -0.07 0.11 -0.60 -0.04 1.21 0.60 1yajH1 ILE 465 HG23 -0.12 -0.06 -0.41 -0.04 0.93 0.31 1yajH1 ILE 465 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.68 1yajH1 GLY 466 H 0.04 0.29 0.06 -0.55 8.43 8.27 1yajH1 GLY 466 HA2 0.15 0.02 0.32 -0.51 4.01 3.98 1yajH1 GLY 466 HA3 0.07 0.15 0.91 -0.51 4.01 4.63 1yajH1 ASP 467 H 0.14 0.06 -0.02 -0.55 8.40 8.03 1yajH1 ASP 467 HA 0.16 0.32 0.38 -0.75 4.63 4.74 1yajH1 ASP 467 HB2 0.18 0.07 0.03 -0.04 2.71 2.95 1yajH1 ASP 467 HB3 0.23 0.09 -0.02 -0.04 2.70 2.96 1yajH1 HIS 468 H 0.24 0.04 0.22 -0.55 8.41 8.36 1yajH1 HIS 468 HA 0.04 -0.02 0.55 -0.75 4.63 4.44 1yajH1 HIS 468 HB2 0.02 0.58 0.44 -0.04 3.26 4.26 1yajH1 HIS 468 HB3 0.12 -0.16 0.29 -0.04 3.20 3.41 1yajH1 HIS 468 HD2 0.31 0.00 -0.04 -0.04 6.97 7.20 1yajH1 HIS 468 HE1 0.19 0.12 0.19 -0.04 7.75 8.20 1yajH1 GLY 469 H -0.12 0.10 0.25 -0.55 8.43 8.10 1yajH1 GLY 469 HA2 -0.17 -0.02 0.33 -0.51 4.01 3.64 1yajH1 GLY 469 HA3 -0.03 0.23 0.53 -0.51 4.01 4.23 1yajH1 ASP 470 H 0.24 0.41 -0.15 -0.55 8.40 8.35 1yajH1 ASP 470 HA 0.49 0.20 0.37 -0.75 4.63 4.94 1yajH1 ASP 470 HB2 0.50 -0.03 0.03 -0.04 2.71 3.16 1yajH1 ASP 470 HB3 0.52 0.05 0.05 -0.04 2.70 3.28 1yajH1 GLU 471 H -0.02 0.03 -0.28 -0.55 8.60 7.78 1yajH1 GLU 471 HA -0.88 0.10 0.38 -0.75 4.29 3.14 1yajH1 GLU 471 HB2 -0.88 0.07 -0.02 -0.04 2.09 1.21 1yajH1 GLU 471 HB3 -0.87 -0.05 -0.02 -0.04 1.99 1.01 1yajH1 GLU 471 HG2 -0.09 0.11 -0.52 -0.04 2.34 1.80 1yajH1 GLU 471 HG3 0.02 0.09 -0.17 -0.04 2.34 2.23 1yajH1 LEU 472 H -0.01 0.25 -0.48 -0.55 8.37 7.59 1yajH1 LEU 472 HA -0.05 0.01 0.19 -0.75 4.35 3.76 1yajH1 LEU 472 HB2 -0.41 0.21 0.09 -0.04 1.64 1.50 1yajH1 LEU 472 HB3 -0.39 0.09 -0.05 -0.04 1.64 1.25 1yajH1 LEU 472 HG -0.14 -0.20 0.04 -0.04 1.64 1.30 1yajH1 LEU 472 HD13 -0.61 0.02 0.01 -0.04 0.93 0.31 1yajH1 LEU 472 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 1yajH1 PHE 473 H 0.25 0.21 -0.34 -0.55 8.34 7.90 1yajH1 PHE 473 HA -0.06 0.15 0.30 -0.75 4.62 4.26 1yajH1 PHE 473 HB2 0.16 -0.03 0.04 -0.04 3.15 3.28 1yajH1 PHE 473 HB3 -0.03 -0.05 0.01 -0.04 3.06 2.95 1yajH1 PHE 473 HD2 -0.09 -0.00 0.02 -0.04 7.28 7.17 1yajH1 PHE 473 HE2 0.11 0.05 -0.03 -0.04 7.38 7.47 1yajH1 PHE 473 HZ 0.18 0.31 0.11 -0.04 7.32 7.88 1yajH1 SER 474 H 0.10 0.15 -0.23 -0.55 8.46 7.94 1yajH1 SER 474 HA 0.02 -0.01 0.42 -0.75 4.49 4.18 1yajH1 SER 474 HB2 -0.27 0.04 0.09 -0.04 3.95 3.77 1yajH1 SER 474 HB3 -0.10 0.04 -0.09 -0.04 3.93 3.73 1yajH1 VAL 475 H -0.26 0.58 -0.10 -0.55 8.24 7.91 1yajH1 VAL 475 HA -0.57 0.02 0.27 -0.75 4.13 3.09 1yajH1 VAL 475 HB -0.14 0.05 0.00 -0.04 2.12 1.99 1yajH1 VAL 475 HG13 -0.43 0.01 -0.34 -0.04 0.97 0.17 1yajH1 VAL 475 HG23 -0.99 -0.02 -0.14 -0.04 0.95 -0.25 1yajH1 PHE 476 H 0.13 0.60 -0.16 -0.55 8.34 8.35 1yajH1 PHE 476 HA -0.15 0.11 0.60 -0.75 4.62 4.43 1yajH1 PHE 476 HB2 -0.23 0.10 0.03 -0.04 3.15 3.01 1yajH1 PHE 476 HB3 -0.18 0.03 0.15 -0.04 3.06 3.02 1yajH1 PHE 476 HD2 -0.30 0.12 -0.12 -0.04 7.28 6.94 1yajH1 PHE 476 HE2 -1.08 -0.03 -0.21 -0.04 7.38 6.01 1yajH1 PHE 476 HZ -3.16 -0.01 -0.16 -0.04 7.32 3.95 1yajH1 GLY 477 H 0.00 0.42 -0.73 -0.55 8.43 7.57 1yajH1 GLY 477 HA2 0.26 0.02 0.31 -0.51 4.01 4.09 1yajH1 GLY 477 HA3 0.24 -0.06 0.27 -0.51 4.01 3.95 1yajH1 ALA 478 H 0.06 0.59 0.06 -0.55 8.40 8.56 1yajH1 ALA 478 HA -0.07 0.26 0.56 -0.75 4.34 4.33 1yajH1 ALA 478 HB3 -0.27 -0.02 0.06 -0.04 1.41 1.14 1yajH1 PRO 479 HA 0.04 0.09 0.30 -0.51 4.44 4.36 1yajH1 PRO 479 HB2 -0.97 0.04 -0.05 -0.04 2.28 1.27 1yajH1 PRO 479 HB3 -0.32 -0.04 -0.09 -0.04 2.02 1.53 1yajH1 PRO 479 HG2 -0.04 0.23 0.00 -0.04 2.03 2.18 1yajH1 PRO 479 HG3 0.22 -0.06 -0.08 -0.04 2.03 2.06 1yajH1 PRO 479 HD2 0.03 0.10 0.04 -0.04 3.68 3.80 1yajH1 PRO 479 HD3 0.10 0.04 -0.00 -0.04 3.65 3.75 1yajH1 PHE 480 H 0.08 0.25 -0.71 -0.55 8.34 7.39 1yajH1 PHE 480 HA 0.09 0.14 0.70 -0.75 4.62 4.80 1yajH1 PHE 480 HB2 0.14 0.07 0.00 -0.04 3.15 3.33 1yajH1 PHE 480 HB3 0.18 -0.02 0.09 -0.04 3.06 3.27 1yajH1 PHE 480 HD2 0.12 0.11 -0.05 -0.04 7.28 7.41 1yajH1 PHE 480 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.21 1yajH1 PHE 480 HZ -0.18 0.04 -0.03 -0.04 7.32 7.12 1yajH1 LEU 481 H 0.05 0.64 -0.04 -0.55 8.37 8.48 1yajH1 LEU 481 HA 0.08 0.11 1.00 -0.75 4.35 4.78 1yajH1 LEU 481 HB2 -0.02 0.37 0.29 -0.04 1.64 2.25 1yajH1 LEU 481 HB3 0.01 -0.26 0.22 -0.04 1.64 1.57 1yajH1 LEU 481 HG 0.12 0.18 -0.02 -0.04 1.64 1.88 1yajH1 LEU 481 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 1yajH1 LEU 481 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 1yajH1 LYS 482 H -0.05 0.65 0.13 -0.55 8.42 8.60 1yajH1 LYS 482 HA 0.01 0.03 0.79 -0.75 4.32 4.40 1yajH1 LYS 482 HB2 -0.30 -0.03 -0.11 -0.04 1.87 1.39 1yajH1 LYS 482 HB3 0.10 0.08 -0.11 -0.04 1.79 1.81 1yajH1 LYS 482 HG2 -0.05 0.02 -0.36 -0.04 1.46 1.04 1yajH1 LYS 482 HG3 -0.20 0.02 -0.44 -0.04 1.46 0.81 1yajH1 LYS 482 HD2 -0.66 -0.11 -0.14 -0.04 1.69 0.73 1yajH1 LYS 482 HD3 0.09 -0.02 -0.11 -0.04 1.68 1.61 1yajH1 LYS 482 HE2 -0.04 -0.00 -0.34 -0.04 2.99 2.56 1yajH1 LYS 482 HE3 0.11 0.02 -0.11 -0.04 2.99 2.97 1yajH1 GLU 483 H 0.06 0.07 0.10 -0.55 8.60 8.29 1yajH1 GLU 483 HA 0.05 0.12 0.49 -0.75 4.29 4.20 1yajH1 GLU 483 HB2 0.04 -0.00 0.11 -0.04 2.09 2.20 1yajH1 GLU 483 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 1yajH1 GLU 483 HG2 0.03 -0.03 0.01 -0.04 2.34 2.32 1yajH1 GLU 483 HG3 0.04 0.06 -0.10 -0.04 2.34 2.30 1yajH1 GLY 484 H 0.04 0.07 0.11 -0.55 8.43 8.10 1yajH1 GLY 484 HA2 0.01 -0.07 0.37 -0.51 4.01 3.81 1yajH1 GLY 484 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1yajH1 ALA 485 H -0.01 0.19 0.08 -0.55 8.40 8.12 1yajH1 ALA 485 HA -0.10 0.07 0.68 -0.75 4.34 4.24 1yajH1 ALA 485 HB3 0.07 0.06 -0.15 -0.04 1.41 1.35 1yajH1 SER 486 H -0.08 0.15 0.12 -0.55 8.46 8.10 1yajH1 SER 486 HA -0.03 0.11 0.48 -0.75 4.49 4.29 1yajH1 SER 486 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 1yajH1 SER 486 HB3 -0.04 0.13 0.16 -0.04 3.93 4.13 1yajH1 GLU 487 H -0.02 0.21 0.24 -0.55 8.60 8.49 1yajH1 GLU 487 HA -0.02 0.15 0.40 -0.75 4.29 4.06 1yajH1 GLU 487 HB2 -0.00 0.08 0.18 -0.04 2.09 2.31 1yajH1 GLU 487 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.05 1yajH1 GLU 487 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1yajH1 GLU 487 HG3 0.00 -0.01 -0.26 -0.04 2.34 2.02 1yajH1 GLU 488 H 0.00 0.05 -0.38 -0.55 8.60 7.72 1yajH1 GLU 488 HA 0.01 0.14 0.47 -0.75 4.29 4.15 1yajH1 GLU 488 HB2 0.03 0.08 0.10 -0.04 2.09 2.25 1yajH1 GLU 488 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 1yajH1 GLU 488 HG2 0.14 -0.00 -0.39 -0.04 2.34 2.04 1yajH1 GLU 488 HG3 0.07 0.05 -0.01 -0.04 2.34 2.41 1yajH1 GLU 489 H 0.00 0.44 -0.16 -0.55 8.60 8.33 1yajH1 GLU 489 HA -0.14 0.03 0.46 -0.75 4.29 3.89 1yajH1 GLU 489 HB2 0.05 -0.10 0.12 -0.04 2.09 2.12 1yajH1 GLU 489 HB3 -0.01 0.13 -0.06 -0.04 1.99 2.01 1yajH1 GLU 489 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 1yajH1 GLU 489 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 1yajH1 ILE 490 H -0.04 0.29 -0.39 -0.55 8.25 7.55 1yajH1 ILE 490 HA -0.18 0.10 0.63 -0.75 4.18 3.98 1yajH1 ILE 490 HB -0.03 0.11 0.13 -0.04 1.89 2.06 1yajH1 ILE 490 HG12 -0.24 0.01 -0.16 -0.04 1.49 1.06 1yajH1 ILE 490 HG13 -0.08 0.07 -0.30 -0.04 1.21 0.86 1yajH1 ILE 490 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.71 1yajH1 ILE 490 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.73 1yajH1 ARG 491 H -0.01 0.46 0.01 -0.55 8.46 8.36 1yajH1 ARG 491 HA 0.03 0.10 0.47 -0.75 4.34 4.18 1yajH1 ARG 491 HB2 -0.00 0.05 0.22 -0.04 1.90 2.13 1yajH1 ARG 491 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1yajH1 ARG 491 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 1yajH1 ARG 491 HG3 0.02 -0.01 0.05 -0.04 1.67 1.68 1yajH1 ARG 491 HD2 0.01 0.02 -0.10 -0.04 3.22 3.10 1yajH1 ARG 491 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 1yajH1 LEU 492 H -0.06 0.28 -0.26 -0.55 8.37 7.78 1yajH1 LEU 492 HA -0.02 0.12 0.51 -0.75 4.35 4.20 1yajH1 LEU 492 HB2 -0.20 0.09 0.05 -0.04 1.64 1.54 1yajH1 LEU 492 HB3 -0.24 -0.00 0.04 -0.04 1.64 1.39 1yajH1 LEU 492 HG -0.05 -0.02 -0.29 -0.04 1.64 1.23 1yajH1 LEU 492 HD13 0.01 0.05 0.01 -0.04 0.93 0.96 1yajH1 LEU 492 HD23 -0.57 -0.03 -0.20 -0.04 0.89 0.05 1yajH1 SER 493 H -0.03 0.28 -0.31 -0.55 8.46 7.85 1yajH1 SER 493 HA -0.05 -0.03 0.50 -0.75 4.49 4.17 1yajH1 SER 493 HB2 0.03 -0.07 0.18 -0.04 3.95 4.05 1yajH1 SER 493 HB3 0.06 0.07 0.17 -0.04 3.93 4.19 1yajH1 LYS 494 H 0.06 0.48 -0.23 -0.55 8.42 8.17 1yajH1 LYS 494 HA -0.09 0.06 0.35 -0.75 4.32 3.89 1yajH1 LYS 494 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1yajH1 LYS 494 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.72 1yajH1 LYS 494 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.37 1yajH1 LYS 494 HG3 0.25 0.16 0.05 -0.04 1.46 1.89 1yajH1 LYS 494 HD2 0.09 -0.07 -0.06 -0.04 1.69 1.61 1yajH1 LYS 494 HD3 0.06 0.03 -0.02 -0.04 1.68 1.70 1yajH1 LYS 494 HE2 0.16 0.05 -0.03 -0.04 2.99 3.13 1yajH1 LYS 494 HE3 0.36 -0.03 -0.05 -0.04 2.99 3.23 1yajH1 MET 495 H 0.01 0.33 -0.35 -0.55 8.47 7.91 1yajH1 MET 495 HA -0.04 0.10 0.41 -0.75 4.52 4.24 1yajH1 MET 495 HB2 0.05 0.17 0.19 -0.04 2.15 2.52 1yajH1 MET 495 HB3 0.11 -0.02 0.16 -0.04 2.03 2.24 1yajH1 MET 495 HG2 0.43 -0.05 -0.14 -0.04 2.63 2.83 1yajH1 MET 495 HG3 0.00 0.07 0.06 -0.04 2.56 2.66 1yajH1 MET 495 HE3 0.22 -0.02 -0.01 -0.04 2.10 2.25 1yajH1 VAL 496 H 0.03 0.52 -0.07 -0.55 8.24 8.16 1yajH1 VAL 496 HA 0.26 -0.03 0.27 -0.75 4.13 3.88 1yajH1 VAL 496 HB -0.28 0.15 -0.07 -0.04 2.12 1.87 1yajH1 VAL 496 HG13 -1.14 -0.03 -0.22 -0.04 0.97 -0.47 1yajH1 VAL 496 HG23 -0.10 0.05 -0.00 -0.04 0.95 0.86 1yajH1 MET 497 H -0.13 0.55 -0.23 -0.55 8.47 8.12 1yajH1 MET 497 HA -0.16 -0.02 0.42 -0.75 4.52 4.00 1yajH1 MET 497 HB2 -0.11 0.11 0.05 -0.04 2.15 2.16 1yajH1 MET 497 HB3 -0.10 -0.03 0.01 -0.04 2.03 1.87 1yajH1 MET 497 HG2 -0.24 0.16 0.19 -0.04 2.63 2.70 1yajH1 MET 497 HG3 -0.15 0.31 0.15 -0.04 2.56 2.83 1yajH1 MET 497 HE3 -0.45 -0.01 -0.18 -0.04 2.10 1.42 1yajH1 LYS 498 H -0.02 0.41 -0.33 -0.55 8.42 7.92 1yajH1 LYS 498 HA -0.01 0.02 0.38 -0.75 4.32 3.95 1yajH1 LYS 498 HB2 -0.13 0.15 0.24 -0.04 1.87 2.09 1yajH1 LYS 498 HB3 -0.18 -0.02 -0.08 -0.04 1.79 1.46 1yajH1 LYS 498 HG2 -0.04 0.08 0.03 -0.04 1.46 1.49 1yajH1 LYS 498 HG3 -0.07 -0.04 -0.03 -0.04 1.46 1.28 1yajH1 LYS 498 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1yajH1 LYS 498 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.63 1yajH1 LYS 498 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1yajH1 LYS 498 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1yajH1 PHE 499 H 0.14 0.49 -0.06 -0.55 8.34 8.36 1yajH1 PHE 499 HA 0.14 0.28 0.35 -0.75 4.62 4.63 1yajH1 PHE 499 HB2 0.50 0.08 0.08 -0.04 3.15 3.77 1yajH1 PHE 499 HB3 0.49 -0.10 -0.14 -0.04 3.06 3.28 1yajH1 PHE 499 HD2 0.23 -0.03 -0.25 -0.04 7.28 7.19 1yajH1 PHE 499 HE2 0.24 -0.05 -0.17 -0.04 7.38 7.35 1yajH1 PHE 499 HZ 0.17 0.03 -0.13 -0.04 7.32 7.35 1yajH1 TRP 500 H 0.55 0.53 -0.32 -0.55 7.97 8.18 1yajH1 TRP 500 HA -0.01 -0.01 0.39 -0.75 4.62 4.23 1yajH1 TRP 500 HB2 -0.06 0.12 0.12 -0.04 3.23 3.36 1yajH1 TRP 500 HB3 -0.19 0.01 -0.10 -0.04 3.23 2.91 1yajH1 TRP 500 HD1 -0.51 0.05 -0.17 -0.04 7.22 6.54 1yajH1 TRP 500 HE1 0.23 -0.07 -0.18 -0.04 10.20 10.14 1yajH1 TRP 500 HE3 0.13 0.07 -0.19 -0.04 7.59 7.56 1yajH1 TRP 500 HZ2 -0.01 -0.11 -0.18 -0.04 7.44 7.10 1yajH1 TRP 500 HZ3 -0.00 -0.04 -0.15 -0.04 7.13 6.89 1yajH1 TRP 500 HH2 -0.83 -0.12 -0.17 -0.04 7.19 6.03 1yajH1 ALA 501 H 0.15 0.69 0.06 -0.55 8.40 8.76 1yajH1 ALA 501 HA 0.03 -0.03 0.31 -0.75 4.34 3.91 1yajH1 ALA 501 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1yajH1 ASN 502 H 0.07 0.83 -0.12 -0.55 8.53 8.76 1yajH1 ASN 502 HA -0.00 -0.09 0.38 -0.75 4.76 4.29 1yajH1 ASN 502 HB2 0.05 0.14 0.09 -0.04 2.88 3.11 1yajH1 ASN 502 HB3 0.01 0.13 -0.13 -0.04 2.79 2.76 1yajH1 ASN 502 HD21 -0.05 -0.21 -0.20 -0.04 7.03 6.53 1yajH1 ASN 502 HD22 -0.09 0.11 -0.32 -0.04 7.74 7.39 1yajH1 PHE 503 H 0.14 0.43 -0.50 -0.55 8.34 7.85 1yajH1 PHE 503 HA -0.20 -0.11 -0.08 -0.75 4.62 3.48 1yajH1 PHE 503 HB2 -0.32 0.04 -0.05 -0.04 3.15 2.78 1yajH1 PHE 503 HB3 -0.25 0.12 0.04 -0.04 3.06 2.93 1yajH1 PHE 503 HD2 -0.37 -0.05 -0.35 -0.04 7.28 6.46 1yajH1 PHE 503 HE2 -0.10 0.07 -0.16 -0.04 7.38 7.15 1yajH1 PHE 503 HZ 0.01 -0.07 -0.59 -0.04 7.32 6.63 1yajH1 ALA 504 H 0.02 0.55 -0.14 -0.55 8.40 8.27 1yajH1 ALA 504 HA -0.18 0.01 0.35 -0.75 4.34 3.76 1yajH1 ALA 504 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1yajH1 ARG 505 H -0.05 0.54 -0.17 -0.55 8.46 8.23 1yajH1 ARG 505 HA -0.05 0.05 0.55 -0.75 4.34 4.14 1yajH1 ARG 505 HB2 -0.03 0.08 0.20 -0.04 1.90 2.11 1yajH1 ARG 505 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.68 1yajH1 ARG 505 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1yajH1 ARG 505 HG3 -0.01 0.06 -0.02 -0.04 1.67 1.66 1yajH1 ARG 505 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.09 1yajH1 ARG 505 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 1yajH1 ASN 506 H -0.08 0.48 0.13 -0.55 8.53 8.52 1yajH1 ASN 506 HA -0.07 0.14 0.73 -0.75 4.76 4.80 1yajH1 ASN 506 HB2 -0.05 0.16 0.16 -0.04 2.88 3.11 1yajH1 ASN 506 HB3 -0.04 -0.08 0.11 -0.04 2.79 2.73 1yajH1 ASN 506 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.91 1yajH1 ASN 506 HD22 -0.02 0.13 0.06 -0.04 7.74 7.87 1yajH1 GLY 507 H -0.24 0.29 -0.28 -0.55 8.43 7.65 1yajH1 GLY 507 HA2 -0.70 0.27 0.36 -0.51 4.01 3.44 1yajH1 GLY 507 HA3 -0.26 0.06 0.68 -0.51 4.01 3.98 1yajH1 ASN 508 H -0.14 0.22 -0.16 -0.55 8.53 7.91 1yajH1 ASN 508 HA -0.26 0.13 0.72 -0.75 4.76 4.59 1yajH1 ASN 508 HB2 -0.02 0.06 -0.15 -0.04 2.88 2.73 1yajH1 ASN 508 HB3 -0.05 0.03 -0.03 -0.04 2.79 2.70 1yajH1 ASN 508 HD21 0.10 -0.08 -0.02 -0.04 7.03 6.99 1yajH1 ASN 508 HD22 0.08 0.04 -0.04 -0.04 7.74 7.78 1yajH1 PRO 509 HA 0.01 0.26 0.36 -0.51 4.44 4.55 1yajH1 PRO 509 HB2 0.11 -0.06 -0.07 -0.04 2.28 2.22 1yajH1 PRO 509 HB3 -0.78 0.04 -0.00 -0.04 2.02 1.24 1yajH1 PRO 509 HG2 -0.60 -0.03 0.03 -0.04 2.03 1.39 1yajH1 PRO 509 HG3 -2.10 -0.00 -0.02 -0.04 2.03 -0.13 1yajH1 PRO 509 HD2 -1.17 0.07 0.16 -0.04 3.68 2.70 1yajH1 PRO 509 HD3 -1.03 0.18 0.04 -0.04 3.65 2.81 1yajH1 ASN 510 H -0.09 0.00 -0.26 -0.55 8.53 7.63 1yajH1 ASN 510 HA 0.11 0.11 0.31 -0.75 4.76 4.54 1yajH1 ASN 510 HB2 0.03 0.01 -0.03 -0.04 2.88 2.84 1yajH1 ASN 510 HB3 0.09 -0.05 -0.00 -0.04 2.79 2.78 1yajH1 ASN 510 HD21 -0.15 0.20 0.12 -0.04 7.03 7.16 1yajH1 ASN 510 HD22 -0.06 0.02 0.03 -0.04 7.74 7.68 1yajH1 GLY 511 H 0.03 0.22 0.10 -0.55 8.43 8.23 1yajH1 GLY 511 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1yajH1 GLY 511 HA3 -0.02 0.21 0.35 -0.51 4.01 4.04 1yajH1 GLU 512 H 0.01 0.14 0.10 -0.55 8.60 8.30 1yajH1 GLU 512 HA 0.02 -0.07 0.41 -0.75 4.29 3.90 1yajH1 GLU 512 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 1yajH1 GLU 512 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1yajH1 GLU 512 HG2 0.02 -0.02 0.07 -0.04 2.34 2.36 1yajH1 GLU 512 HG3 0.01 0.01 0.12 -0.04 2.34 2.44 1yajH1 GLY 513 H 0.02 0.03 0.22 -0.55 8.43 8.16 1yajH1 GLY 513 HA2 0.01 -0.07 0.31 -0.51 4.01 3.75 1yajH1 GLY 513 HA3 -0.01 0.16 0.67 -0.51 4.01 4.32 1yajH1 LEU 514 H 0.02 0.12 0.12 -0.55 8.37 8.09 1yajH1 LEU 514 HA -0.01 0.16 0.89 -0.75 4.35 4.63 1yajH1 LEU 514 HB2 -0.10 0.09 -0.02 -0.04 1.64 1.57 1yajH1 LEU 514 HB3 -0.22 0.06 -0.10 -0.04 1.64 1.33 1yajH1 LEU 514 HG -0.21 0.05 -0.56 -0.04 1.64 0.88 1yajH1 LEU 514 HD13 -0.51 -0.01 -0.23 -0.04 0.93 0.14 1yajH1 LEU 514 HD23 -0.71 -0.01 0.02 -0.04 0.89 0.15 1yajH1 PRO 515 HA 0.15 -0.03 0.40 -0.51 4.44 4.44 1yajH1 PRO 515 HB2 0.22 0.00 -0.11 -0.04 2.28 2.35 1yajH1 PRO 515 HB3 0.12 0.06 0.10 -0.04 2.02 2.26 1yajH1 PRO 515 HG2 0.17 -0.00 0.07 -0.04 2.03 2.22 1yajH1 PRO 515 HG3 0.11 0.02 0.10 -0.04 2.03 2.21 1yajH1 PRO 515 HD2 0.33 0.11 0.14 -0.04 3.68 4.21 1yajH1 PRO 515 HD3 0.10 0.17 0.20 -0.04 3.65 4.08 1yajH1 HIS 516 H 0.25 0.03 0.17 -0.55 8.41 8.31 1yajH1 HIS 516 HA 0.23 0.11 0.44 -0.75 4.63 4.66 1yajH1 HIS 516 HB2 0.12 -0.00 0.12 -0.04 3.26 3.46 1yajH1 HIS 516 HB3 0.12 -0.05 0.06 -0.04 3.20 3.30 1yajH1 HIS 516 HD2 0.16 -0.04 -0.26 -0.04 6.97 6.78 1yajH1 HIS 516 HE1 0.12 0.02 -0.04 -0.04 7.75 7.81 1yajH1 TRP 517 H -0.11 0.19 0.06 -0.55 7.97 7.56 1yajH1 TRP 517 HA 0.03 0.12 0.72 -0.75 4.62 4.73 1yajH1 TRP 517 HB2 0.01 0.06 -0.15 -0.04 3.23 3.11 1yajH1 TRP 517 HB3 -0.01 -0.04 0.10 -0.04 3.23 3.24 1yajH1 TRP 517 HD1 0.21 0.33 -0.38 -0.04 7.22 7.34 1yajH1 TRP 517 HE1 0.21 -0.04 0.15 -0.04 10.20 10.47 1yajH1 TRP 517 HE3 -1.14 0.05 -0.15 -0.04 7.59 6.31 1yajH1 TRP 517 HZ2 0.06 -0.05 -0.48 -0.04 7.44 6.93 1yajH1 TRP 517 HZ3 -0.48 0.00 -0.15 -0.04 7.13 6.46 1yajH1 TRP 517 HH2 -0.21 -0.05 -0.21 -0.04 7.19 6.67 1yajH1 PRO 518 HA 0.28 0.02 0.44 -0.51 4.44 4.67 1yajH1 PRO 518 HB2 0.19 0.05 -0.04 -0.04 2.28 2.44 1yajH1 PRO 518 HB3 0.25 -0.01 0.04 -0.04 2.02 2.26 1yajH1 PRO 518 HG2 0.26 0.02 -0.37 -0.04 2.03 1.89 1yajH1 PRO 518 HG3 0.12 0.06 -0.01 -0.04 2.03 2.16 1yajH1 PRO 518 HD2 0.16 0.07 0.01 -0.04 3.68 3.87 1yajH1 PRO 518 HD3 0.23 0.14 -0.04 -0.04 3.65 3.94 1yajH1 GLU 519 H 0.12 0.03 0.21 -0.55 8.60 8.42 1yajH1 GLU 519 HA -0.79 0.24 0.71 -0.75 4.29 3.69 1yajH1 GLU 519 HB2 -0.14 0.02 0.18 -0.04 2.09 2.11 1yajH1 GLU 519 HB3 -0.06 -0.15 0.16 -0.04 1.99 1.90 1yajH1 GLU 519 HG2 -0.23 0.03 -0.01 -0.04 2.34 2.08 1yajH1 GLU 519 HG3 -0.71 0.12 0.18 -0.04 2.34 1.89 1yajH1 TYR 520 H -0.12 0.74 0.26 -0.55 8.29 8.63 1yajH1 TYR 520 HA 0.05 0.07 0.54 -0.75 4.56 4.46 1yajH1 TYR 520 HB2 0.03 -0.08 -0.04 -0.04 3.06 2.93 1yajH1 TYR 520 HB3 -0.02 0.02 0.07 -0.04 2.98 3.01 1yajH1 TYR 520 HD2 0.08 0.18 -0.18 -0.04 7.15 7.19 1yajH1 TYR 520 HE2 0.03 -0.05 -0.09 -0.04 6.85 6.70 1yajH1 ASN 521 H -0.05 0.50 -0.09 -0.55 8.53 8.35 1yajH1 ASN 521 HA -0.04 0.27 0.52 -0.75 4.76 4.76 1yajH1 ASN 521 HB2 -0.03 -0.17 0.26 -0.04 2.88 2.90 1yajH1 ASN 521 HB3 -0.02 0.11 0.07 -0.04 2.79 2.91 1yajH1 ASN 521 HD21 0.04 -0.03 0.10 -0.04 7.03 7.10 1yajH1 ASN 521 HD22 0.01 0.05 0.08 -0.04 7.74 7.83 1yajH1 GLN 522 H -0.04 0.17 0.16 -0.55 8.47 8.21 1yajH1 GLN 522 HA -0.08 0.20 0.50 -0.75 4.36 4.23 1yajH1 GLN 522 HB2 -0.02 -0.04 0.13 -0.04 2.15 2.17 1yajH1 GLN 522 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1yajH1 GLN 522 HG2 -0.02 0.02 0.05 -0.04 2.40 2.41 1yajH1 GLN 522 HG3 -0.01 0.01 0.04 -0.04 2.39 2.38 1yajH1 GLN 522 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 1yajH1 GLN 522 HE22 -0.02 -0.04 0.07 -0.04 7.69 7.65 1yajH1 LYS 523 H -0.06 0.03 -0.16 -0.55 8.42 7.68 1yajH1 LYS 523 HA -0.03 0.13 0.47 -0.75 4.32 4.14 1yajH1 LYS 523 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.81 1yajH1 LYS 523 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1yajH1 LYS 523 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 1yajH1 LYS 523 HG3 -0.01 -0.06 0.00 -0.04 1.46 1.36 1yajH1 LYS 523 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1yajH1 LYS 523 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 1yajH1 LYS 523 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1yajH1 LYS 523 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1yajH1 GLU 524 H -0.21 0.20 -0.68 -0.55 8.60 7.36 1yajH1 GLU 524 HA -0.84 0.17 0.18 -0.75 4.29 3.03 1yajH1 GLU 524 HB2 -0.12 0.09 -0.32 -0.04 2.09 1.69 1yajH1 GLU 524 HB3 -0.13 -0.22 0.25 -0.04 1.99 1.84 1yajH1 GLU 524 HG2 -1.03 0.10 -0.01 -0.04 2.34 1.36 1yajH1 GLU 524 HG3 -0.28 0.12 -0.11 -0.04 2.34 2.03 1yajH1 GLY 525 H 0.00 0.07 -0.12 -0.55 8.43 7.83 1yajH1 GLY 525 HA2 0.16 0.14 0.77 -0.51 4.01 4.57 1yajH1 GLY 525 HA3 0.12 0.01 0.25 -0.51 4.01 3.88 1yajH1 TYR 526 H -0.04 0.37 0.14 -0.55 8.29 8.22 1yajH1 TYR 526 HA 0.28 0.25 0.69 -0.75 4.56 5.03 1yajH1 TYR 526 HB2 0.08 0.03 -0.21 -0.04 3.06 2.92 1yajH1 TYR 526 HB3 0.21 0.04 -0.36 -0.04 2.98 2.83 1yajH1 TYR 526 HD2 0.06 0.11 -0.31 -0.04 7.15 6.97 1yajH1 TYR 526 HE2 0.03 0.09 -0.31 -0.04 6.85 6.63 1yajH1 LEU 527 H -0.17 0.53 0.28 -0.55 8.37 8.47 1yajH1 LEU 527 HA -0.43 0.13 0.92 -0.75 4.35 4.22 1yajH1 LEU 527 HB2 -1.74 0.06 -0.01 -0.04 1.64 -0.10 1yajH1 LEU 527 HB3 -2.01 0.00 0.10 -0.04 1.64 -0.30 1yajH1 LEU 527 HG -0.53 -0.06 -0.52 -0.04 1.64 0.48 1yajH1 LEU 527 HD13 -0.26 0.01 -0.25 -0.04 0.93 0.39 1yajH1 LEU 527 HD23 -1.17 -0.00 -0.20 -0.04 0.89 -0.51 1yajH1 GLN 528 H -0.26 0.46 0.03 -0.55 8.47 8.16 1yajH1 GLN 528 HA 0.04 0.10 0.93 -0.75 4.36 4.68 1yajH1 GLN 528 HB2 -0.17 0.09 0.18 -0.04 2.15 2.21 1yajH1 GLN 528 HB3 -0.06 -0.04 0.28 -0.04 2.02 2.15 1yajH1 GLN 528 HG2 0.03 0.00 0.00 -0.04 2.40 2.40 1yajH1 GLN 528 HG3 0.15 -0.03 0.06 -0.04 2.39 2.53 1yajH1 GLN 528 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1yajH1 GLN 528 HE22 -0.02 0.05 0.02 -0.04 7.69 7.69 1yajH1 ILE 529 H 0.02 0.28 0.11 -0.55 8.25 8.11 1yajH1 ILE 529 HA -0.06 0.10 0.60 -0.75 4.18 4.06 1yajH1 ILE 529 HB 0.22 -0.09 -0.05 -0.04 1.89 1.93 1yajH1 ILE 529 HG12 -0.36 0.08 -0.16 -0.04 1.49 1.01 1yajH1 ILE 529 HG13 -0.30 -0.03 -0.24 -0.04 1.21 0.60 1yajH1 ILE 529 HG23 0.13 0.00 -0.14 -0.04 0.93 0.88 1yajH1 ILE 529 HD13 -0.30 0.00 -0.15 -0.04 0.88 0.38 1yajH1 GLY 530 H -0.00 0.35 0.11 -0.55 8.43 8.35 1yajH1 GLY 530 HA2 -0.14 -0.04 0.18 -0.51 4.01 3.50 1yajH1 GLY 530 HA3 -0.05 0.19 0.42 -0.51 4.01 4.06 1yajH1 ALA 531 H 0.11 0.23 0.14 -0.55 8.40 8.33 1yajH1 ALA 531 HA 0.07 0.07 0.40 -0.75 4.34 4.12 1yajH1 ALA 531 HB3 0.11 0.00 0.10 -0.04 1.41 1.59 1yajH1 ASN 532 H 0.02 0.07 -0.41 -0.55 8.53 7.65 1yajH1 ASN 532 HA 0.02 0.16 0.72 -0.75 4.76 4.91 1yajH1 ASN 532 HB2 0.00 0.04 0.04 -0.04 2.88 2.93 1yajH1 ASN 532 HB3 0.01 0.04 -0.02 -0.04 2.79 2.79 1yajH1 ASN 532 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1yajH1 ASN 532 HD22 0.00 0.04 -0.06 -0.04 7.74 7.69 1yajH1 THR 533 H 0.02 0.19 -0.01 -0.55 8.28 7.93 1yajH1 THR 533 HA -0.03 0.37 0.73 -0.75 4.39 4.71 1yajH1 THR 533 HB 0.06 0.01 0.16 -0.04 4.32 4.51 1yajH1 THR 533 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.87 1yajH1 GLN 534 H -0.06 0.48 0.39 -0.55 8.47 8.73 1yajH1 GLN 534 HA -0.01 0.11 0.82 -0.75 4.36 4.52 1yajH1 GLN 534 HB2 -0.02 -0.00 0.10 -0.04 2.15 2.19 1yajH1 GLN 534 HB3 -0.01 0.00 -0.25 -0.04 2.02 1.72 1yajH1 GLN 534 HG2 -0.06 0.02 -0.21 -0.04 2.40 2.11 1yajH1 GLN 534 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.25 1yajH1 GLN 534 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 1yajH1 GLN 534 HE22 -0.01 -0.06 -0.12 -0.04 7.69 7.46 1yajH1 ALA 535 H -0.03 0.13 0.21 -0.55 8.40 8.16 1yajH1 ALA 535 HA -0.24 0.01 0.76 -0.75 4.34 4.12 1yajH1 ALA 535 HB3 -0.01 0.06 0.17 -0.04 1.41 1.58 1yajH1 ALA 536 H -0.47 0.49 0.32 -0.55 8.40 8.20 1yajH1 ALA 536 HA -0.13 0.15 0.69 -0.75 4.34 4.29 1yajH1 ALA 536 HB3 -0.39 -0.02 0.05 -0.04 1.41 1.01 1yajH1 GLN 537 H 0.03 0.26 0.17 -0.55 8.47 8.38 1yajH1 GLN 537 HA 0.21 0.15 0.75 -0.75 4.36 4.72 1yajH1 GLN 537 HB2 0.05 -0.07 -0.10 -0.04 2.15 1.99 1yajH1 GLN 537 HB3 0.07 0.09 0.03 -0.04 2.02 2.17 1yajH1 GLN 537 HG2 0.05 0.00 -0.04 -0.04 2.40 2.37 1yajH1 GLN 537 HG3 0.01 -0.04 -0.44 -0.04 2.39 1.88 1yajH1 GLN 537 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1yajH1 GLN 537 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.58 1yajH1 LYS 538 H 0.16 0.54 0.22 -0.55 8.42 8.78 1yajH1 LYS 538 HA 0.12 0.10 0.37 -0.75 4.32 4.15 1yajH1 LYS 538 HB2 0.09 0.07 -0.01 -0.04 1.87 1.98 1yajH1 LYS 538 HB3 0.07 -0.11 0.13 -0.04 1.79 1.85 1yajH1 LYS 538 HG2 0.04 0.08 0.03 -0.04 1.46 1.57 1yajH1 LYS 538 HG3 0.06 0.02 -0.06 -0.04 1.46 1.44 1yajH1 LYS 538 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1yajH1 LYS 538 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1yajH1 LYS 538 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 1yajH1 LYS 538 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 1yajH1 LEU 539 H 0.18 0.23 -0.08 -0.55 8.37 8.15 1yajH1 LEU 539 HA -0.09 0.06 0.43 -0.75 4.35 4.00 1yajH1 LEU 539 HB2 -1.51 0.03 -0.11 -0.04 1.64 0.01 1yajH1 LEU 539 HB3 -0.27 0.05 0.00 -0.04 1.64 1.39 1yajH1 LEU 539 HG -0.28 -0.01 -0.30 -0.04 1.64 1.00 1yajH1 LEU 539 HD13 -0.59 -0.02 -0.08 -0.04 0.93 0.20 1yajH1 LEU 539 HD23 -0.55 0.01 -0.15 -0.04 0.89 0.16 1yajH1 LYS 540 H -0.02 0.19 0.20 -0.55 8.42 8.24 1yajH1 LYS 540 HA 0.05 -0.01 0.35 -0.75 4.32 3.95 1yajH1 LYS 540 HB2 -0.03 0.15 -0.32 -0.04 1.87 1.63 1yajH1 LYS 540 HB3 0.06 -0.07 0.14 -0.04 1.79 1.87 1yajH1 LYS 540 HG2 -0.01 0.02 0.06 -0.04 1.46 1.48 1yajH1 LYS 540 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 1yajH1 LYS 540 HD2 0.09 -0.06 0.06 -0.04 1.69 1.74 1yajH1 LYS 540 HD3 0.09 0.00 0.08 -0.04 1.68 1.82 1yajH1 LYS 540 HE2 0.04 -0.04 0.02 -0.04 2.99 2.96 1yajH1 LYS 540 HE3 0.10 0.03 0.06 -0.04 2.99 3.13 1yajH1 ASP 541 H 0.06 0.29 -0.83 -0.55 8.40 7.37 1yajH1 ASP 541 HA 0.08 0.12 0.36 -0.75 4.63 4.43 1yajH1 ASP 541 HB2 0.08 0.03 -0.10 -0.04 2.71 2.68 1yajH1 ASP 541 HB3 0.07 0.09 -0.06 -0.04 2.70 2.75 1yajH1 LYS 542 H 0.06 0.05 -0.23 -0.55 8.42 7.75 1yajH1 LYS 542 HA 0.05 0.14 0.43 -0.75 4.32 4.19 1yajH1 LYS 542 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 1yajH1 LYS 542 HB3 0.02 -0.10 0.09 -0.04 1.79 1.75 1yajH1 LYS 542 HG2 -0.08 0.00 -0.24 -0.04 1.46 1.11 1yajH1 LYS 542 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 1yajH1 LYS 542 HD2 -0.12 0.04 -0.02 -0.04 1.69 1.55 1yajH1 LYS 542 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 1yajH1 LYS 542 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 1yajH1 LYS 542 HE3 -0.14 0.00 -0.02 -0.04 2.99 2.78 1yajH1 GLU 543 H 0.12 0.05 -0.15 -0.55 8.60 8.08 1yajH1 GLU 543 HA 0.23 0.06 0.33 -0.75 4.29 4.15 1yajH1 GLU 543 HB2 0.30 0.08 0.11 -0.04 2.09 2.54 1yajH1 GLU 543 HB3 0.77 0.03 -0.00 -0.04 1.99 2.74 1yajH1 GLU 543 HG2 0.42 0.03 0.05 -0.04 2.34 2.80 1yajH1 GLU 543 HG3 0.22 0.04 0.02 -0.04 2.34 2.59 1yajH1 VAL 544 H 0.18 0.41 -0.14 -0.55 8.24 8.15 1yajH1 VAL 544 HA 0.18 0.00 0.31 -0.75 4.13 3.87 1yajH1 VAL 544 HB 0.10 0.05 0.10 -0.04 2.12 2.32 1yajH1 VAL 544 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1yajH1 VAL 544 HG23 0.07 0.08 0.06 -0.04 0.95 1.11 1yajH1 ALA 545 H 0.11 0.34 -0.15 -0.55 8.40 8.15 1yajH1 ALA 545 HA 0.07 0.01 0.33 -0.75 4.34 3.99 1yajH1 ALA 545 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 1yajH1 PHE 546 H 0.23 0.36 -0.39 -0.55 8.34 7.99 1yajH1 PHE 546 HA -0.04 0.00 0.49 -0.75 4.62 4.32 1yajH1 PHE 546 HB2 -0.08 -0.01 0.07 -0.04 3.15 3.08 1yajH1 PHE 546 HB3 -0.11 0.05 0.27 -0.04 3.06 3.23 1yajH1 PHE 546 HD2 -0.57 -0.00 -0.02 -0.04 7.28 6.64 1yajH1 PHE 546 HE2 -0.67 -0.01 -0.05 -0.04 7.38 6.60 1yajH1 PHE 546 HZ -0.26 -0.04 -0.07 -0.04 7.32 6.92 1yajH1 TRP 547 H 0.25 0.93 0.18 -0.55 7.97 8.78 1yajH1 TRP 547 HA -0.27 -0.06 0.38 -0.75 4.62 3.92 1yajH1 TRP 547 HB2 -0.04 0.07 0.03 -0.04 3.23 3.24 1yajH1 TRP 547 HB3 -0.21 0.02 -0.09 -0.04 3.23 2.91 1yajH1 TRP 547 HD1 0.18 -0.11 -0.21 -0.04 7.22 7.03 1yajH1 TRP 547 HE1 0.26 -0.05 -0.05 -0.04 10.20 10.32 1yajH1 TRP 547 HE3 0.19 0.02 -0.04 -0.04 7.59 7.73 1yajH1 TRP 547 HZ2 -0.28 0.00 -0.03 -0.04 7.44 7.09 1yajH1 TRP 547 HZ3 0.17 0.00 -0.07 -0.04 7.13 7.19 1yajH1 TRP 547 HH2 0.01 -0.04 -0.08 -0.04 7.19 7.04 1yajH1 THR 548 H 0.10 0.82 -0.14 -0.55 8.28 8.51 1yajH1 THR 548 HA -0.00 -0.01 0.28 -0.75 4.39 3.91 1yajH1 THR 548 HB 0.03 0.08 0.01 -0.04 4.32 4.40 1yajH1 THR 548 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.14 1yajH1 ASN 549 H -0.05 0.41 -0.41 -0.55 8.53 7.93 1yajH1 ASN 549 HA 0.00 0.05 0.52 -0.75 4.76 4.57 1yajH1 ASN 549 HB2 -0.17 0.12 0.24 -0.04 2.88 3.02 1yajH1 ASN 549 HB3 -0.05 -0.08 0.06 -0.04 2.79 2.68 1yajH1 ASN 549 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 1yajH1 ASN 549 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 1yajH1 LEU 550 H -0.34 0.51 0.10 -0.55 8.37 8.10 1yajH1 LEU 550 HA -0.12 -0.02 0.28 -0.75 4.35 3.74 1yajH1 LEU 550 HB2 -0.66 -0.04 0.08 -0.04 1.64 0.97 1yajH1 LEU 550 HB3 -0.25 0.10 0.10 -0.04 1.64 1.56 1yajH1 LEU 550 HG 0.14 0.04 -0.14 -0.04 1.64 1.63 1yajH1 LEU 550 HD13 -0.04 -0.01 0.10 -0.04 0.93 0.95 1yajH1 LEU 550 HD23 -0.22 -0.02 -0.01 -0.04 0.89 0.60 1yajH1 PHE 551 H 0.24 0.39 -0.83 -0.55 8.34 7.58 1yajH1 PHE 551 HA 0.05 0.01 0.65 -0.75 4.62 4.58 1yajH1 PHE 551 HB2 0.06 0.20 0.05 -0.04 3.15 3.42 1yajH1 PHE 551 HB3 0.03 -0.04 -0.01 -0.04 3.06 2.99 1yajH1 PHE 551 HD2 0.14 -0.03 -0.06 -0.04 7.28 7.28 1yajH1 PHE 551 HE2 0.01 -0.05 -0.01 -0.04 7.38 7.30 1yajH1 PHE 551 HZ -0.12 0.17 0.04 -0.04 7.32 7.37 1yajH1 ALA 552 H 0.09 0.58 -0.10 -0.55 8.40 8.42 1yajH1 ALA 552 HA 0.06 0.04 0.51 -0.75 4.34 4.19 1yajH1 ALA 552 HB3 0.03 0.01 0.22 -0.04 1.41 1.62 1yajH1 LYS 553 H 0.00 0.49 -0.95 -0.55 8.42 7.42 1yajH1 LYS 553 HA -0.03 0.02 0.08 -0.75 4.32 3.65 1yajH1 LYS 553 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.74 1yajH1 LYS 553 HB3 -0.00 0.10 -0.03 -0.04 1.79 1.81 1yajH1 LYS 553 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1yajH1 LYS 553 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.37 1yajH1 LYS 553 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1yajH1 LYS 553 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1yajH1 LYS 553 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1yajH1 LYS 553 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91