============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TYR 8 0.840 30.912 6.130 53.803 -99.200 -91.000 HIS 19 0.900 43.371 -5.950 33.224 -99.200 -91.000 PHE 34 1.000 52.682 17.746 20.965 -99.200 -91.000 TYR 41 0.840 44.926 15.771 14.237 -99.200 -91.000 PHE 42 1.000 43.368 20.167 16.833 -99.200 -91.000 HIS 49 0.900 42.119 10.533 10.289 -99.200 -91.000 TYR 73 0.840 50.573 0.970 7.734 -99.200 -91.000 TYR 80 0.840 53.830 6.913 -1.678 -99.200 -91.000 TRP 89 1.040 47.353 14.570 3.894 -99.200 -91.000 TRP6 89 1.020 46.173 16.622 3.626 -99.200 -91.000 TYR 106 0.840 50.054 15.941 16.883 -99.200 -91.000 HIS 109 0.900 54.721 12.347 21.464 -99.200 -91.000 TRP 117 1.040 32.017 27.704 25.548 -99.200 -91.000 TRP6 117 1.020 33.819 29.246 25.413 -99.200 -91.000 TRP 126 1.040 23.304 36.272 27.290 -99.200 -91.000 TRP6 126 1.020 22.462 36.765 29.461 -99.200 -91.000 PHE 149 1.000 16.709 35.224 -1.692 -99.200 -91.000 TYR 177 0.840 36.780 32.250 9.540 -99.200 -91.000 HIS 180 0.900 28.470 24.842 7.989 -99.200 -91.000 TYR 190 0.840 13.672 39.075 17.706 -99.200 -91.000 TRP 206 1.040 9.354 43.342 13.058 -99.200 -91.000 TRP6 206 1.020 7.617 43.124 14.673 -99.200 -91.000 PHE 230 1.000 3.067 21.820 20.174 -99.200 -91.000 TYR 233 0.840 5.657 25.650 24.328 -99.200 -91.000 TYR 237 0.840 12.203 27.394 26.235 -99.200 -91.000 TYR 243 0.840 30.621 19.200 13.580 -99.200 -91.000 TRP 244 1.040 36.266 20.029 22.014 -99.200 -91.000 TRP6 244 1.020 36.238 17.706 22.506 -99.200 -91.000 PHE 248 1.000 20.827 18.836 23.565 -99.200 -91.000 TYR 274 0.840 32.381 7.254 26.352 -99.200 -91.000 HIS 275 0.900 32.853 8.436 18.877 -99.200 -91.000 HIS 287 0.900 6.280 22.872 12.334 -99.200 -91.000 HIS 289 0.900 4.116 14.863 20.204 -99.200 -91.000 PHE 292 1.000 14.353 23.418 20.080 -99.200 -91.000 TYR 307 0.840 10.202 23.381 22.827 -99.200 -91.000 PHE 323 1.000 30.519 7.964 10.598 -99.200 -91.000 HIS 325 0.900 26.536 16.476 7.511 -99.200 -91.000 TRP 329 1.040 9.817 19.699 9.233 -99.200 -91.000 TRP6 329 1.020 9.616 18.014 10.899 -99.200 -91.000 HIS 333 0.900 6.342 21.766 6.834 -99.200 -91.000 TYR 335 0.840 5.745 10.387 8.361 -99.200 -91.000 PHE 336 1.000 15.478 15.550 10.739 -99.200 -91.000 HIS 367 0.900 25.390 17.574 1.678 -99.200 -91.000 PHE 374 1.000 9.737 15.350 -7.407 -99.200 -91.000 HIS 376 0.900 7.241 9.797 -10.229 -99.200 -91.000 TYR 379 0.840 7.402 5.243 -9.004 -99.200 -91.000 TRP 383 1.040 13.209 14.560 1.561 -99.200 -91.000 TRP6 383 1.020 15.221 13.309 1.797 -99.200 -91.000 HIS 387 0.900 22.738 9.815 -3.636 -99.200 -91.000 HIS 403 0.900 0.113 7.778 -3.431 -99.200 -91.000 TYR 406 0.840 4.330 3.041 -5.586 -99.200 -91.000 TRP 408 1.040 8.101 5.090 5.600 -99.200 -91.000 TRP6 408 1.020 7.957 7.457 5.338 -99.200 -91.000 PHE 423 1.000 23.470 22.550 0.024 -99.200 -91.000 HIS 427 0.900 8.068 27.873 -4.103 -99.200 -91.000 HIS 432 0.900 11.779 24.364 -14.890 -99.200 -91.000 TYR 434 0.840 16.285 25.198 -10.894 -99.200 -91.000 PHE 439 1.000 32.998 20.850 -1.619 -99.200 -91.000 PHE 452 1.000 17.482 15.773 -13.214 -99.200 -91.000 TYR 461 0.840 22.045 16.134 -16.662 -99.200 -91.000 TRP 469 1.040 24.236 32.003 -18.313 -99.200 -91.000 TRP6 469 1.020 22.244 30.962 -17.521 -99.200 -91.000 TYR 484 0.840 12.786 27.302 -6.613 -99.200 -91.000 TRP 492 1.040 17.667 34.775 -5.749 -99.200 -91.000 TRP6 492 1.020 18.593 36.758 -4.829 -99.200 -91.000 PHE 493 1.000 21.066 28.239 -9.443 -99.200 -91.000 TRP 496 1.040 32.921 29.229 -1.419 -99.200 -91.000 TRP6 496 1.020 32.955 26.958 -0.726 -99.200 -91.000 PHE 531 1.000 20.474 29.071 4.839 -99.200 -91.000 TYR 534 0.840 6.037 32.624 3.201 -99.200 -91.000 HIS 538 0.900 5.774 30.667 7.174 -99.200 -91.000 TYR 541 0.840 12.619 21.838 3.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjqA1 ASP 3 HA -0.00 -0.04 0.17 -0.75 4.63 4.01 1gjqA1 ASP 3 HB2 -0.00 0.04 0.06 -0.04 2.71 2.77 1gjqA1 ASP 3 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.64 1gjqA1 MET 4 H -0.00 0.05 0.07 -0.55 8.47 8.05 1gjqA1 MET 4 HA 0.00 0.08 0.39 -0.75 4.52 4.24 1gjqA1 MET 4 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1gjqA1 MET 4 HB3 -0.00 -0.03 -0.07 -0.04 2.03 1.88 1gjqA1 MET 4 HG2 0.00 -0.31 0.18 -0.04 2.63 2.46 1gjqA1 MET 4 HG3 -0.00 0.08 0.09 -0.04 2.56 2.70 1gjqA1 MET 4 HE3 -0.00 0.02 0.02 -0.04 2.10 2.09 1gjqA1 LYS 5 H 0.00 0.14 0.13 -0.55 8.42 8.14 1gjqA1 LYS 5 HA 0.01 0.06 0.31 -0.75 4.32 3.95 1gjqA1 LYS 5 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 1gjqA1 LYS 5 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 1gjqA1 LYS 5 HG2 0.00 0.02 -0.02 -0.04 1.46 1.41 1gjqA1 LYS 5 HG3 0.01 0.02 -0.20 -0.04 1.46 1.24 1gjqA1 LYS 5 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 1gjqA1 LYS 5 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1gjqA1 LYS 5 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1gjqA1 LYS 5 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1gjqA1 ALA 6 H 0.00 0.17 -0.13 -0.55 8.40 7.89 1gjqA1 ALA 6 HA 0.01 0.10 0.56 -0.75 4.34 4.26 1gjqA1 ALA 6 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1gjqA1 ALA 7 H 0.01 0.40 0.15 -0.55 8.40 8.41 1gjqA1 ALA 7 HA 0.08 0.03 0.40 -0.75 4.34 4.10 1gjqA1 ALA 7 HB3 0.03 0.08 0.13 -0.04 1.41 1.61 1gjqA1 GLU 8 H 0.04 0.09 -0.69 -0.55 8.60 7.49 1gjqA1 GLU 8 HA 0.04 0.19 0.56 -0.75 4.29 4.33 1gjqA1 GLU 8 HB2 0.02 0.06 -0.03 -0.04 2.09 2.10 1gjqA1 GLU 8 HB3 0.02 0.03 -0.02 -0.04 1.99 1.97 1gjqA1 GLU 8 HG2 0.02 0.06 -0.12 -0.04 2.34 2.26 1gjqA1 GLU 8 HG3 0.02 0.07 -0.29 -0.04 2.34 2.10 1gjqA1 GLN 9 H 0.06 0.31 -0.16 -0.55 8.47 8.13 1gjqA1 GLN 9 HA 0.03 0.14 0.69 -0.75 4.36 4.47 1gjqA1 GLN 9 HB2 0.05 0.10 0.15 -0.04 2.15 2.41 1gjqA1 GLN 9 HB3 0.03 -0.03 0.07 -0.04 2.02 2.06 1gjqA1 GLN 9 HG2 0.02 0.20 0.08 -0.04 2.40 2.66 1gjqA1 GLN 9 HG3 0.02 -0.05 0.04 -0.04 2.39 2.36 1gjqA1 GLN 9 HE21 0.01 0.03 -0.11 -0.04 6.97 6.87 1gjqA1 GLN 9 HE22 0.02 -0.06 -0.26 -0.04 7.69 7.35 1gjqA1 TYR 10 H 0.18 0.20 -0.12 -0.55 8.29 8.00 1gjqA1 TYR 10 HA -0.00 0.05 0.45 -0.75 4.56 4.31 1gjqA1 TYR 10 HB2 -0.00 0.02 0.10 -0.04 3.06 3.13 1gjqA1 TYR 10 HB3 -0.01 0.04 0.14 -0.04 2.98 3.11 1gjqA1 TYR 10 HD2 -0.01 0.04 0.03 -0.04 7.15 7.17 1gjqA1 TYR 10 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.79 1gjqA1 GLN 11 H 0.04 0.20 -0.41 -0.55 8.47 7.75 1gjqA1 GLN 11 HA -0.20 0.16 0.70 -0.75 4.36 4.26 1gjqA1 GLN 11 HB2 -0.00 0.11 0.07 -0.04 2.15 2.29 1gjqA1 GLN 11 HB3 -0.06 0.01 0.16 -0.04 2.02 2.09 1gjqA1 GLN 11 HG2 -0.17 0.00 -0.00 -0.04 2.40 2.18 1gjqA1 GLN 11 HG3 -0.36 -0.06 -0.23 -0.04 2.39 1.71 1gjqA1 GLN 11 HE21 0.11 -0.03 0.01 -0.04 6.97 7.02 1gjqA1 GLN 11 HE22 0.21 0.09 0.04 -0.04 7.69 7.99 1gjqA1 GLY 12 H -0.02 0.24 -0.74 -0.55 8.43 7.36 1gjqA1 GLY 12 HA2 -0.01 0.11 0.44 -0.51 4.01 4.03 1gjqA1 GLY 12 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.80 1gjqA1 ALA 13 H -0.05 0.07 -0.28 -0.55 8.40 7.59 1gjqA1 ALA 13 HA -0.02 0.03 0.52 -0.75 4.34 4.11 1gjqA1 ALA 13 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 1gjqA1 ALA 14 H -0.02 0.04 0.13 -0.55 8.40 8.00 1gjqA1 ALA 14 HA -0.02 0.09 0.48 -0.75 4.34 4.14 1gjqA1 ALA 14 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1gjqA1 SER 15 H -0.02 0.10 0.17 -0.55 8.46 8.16 1gjqA1 SER 15 HA -0.03 0.09 0.54 -0.75 4.49 4.33 1gjqA1 SER 15 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 1gjqA1 SER 15 HB3 -0.02 0.06 0.13 -0.04 3.93 4.07 1gjqA1 ALA 16 H -0.03 0.13 0.15 -0.55 8.40 8.11 1gjqA1 ALA 16 HA -0.02 0.13 0.43 -0.75 4.34 4.12 1gjqA1 ALA 16 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1gjqA1 VAL 17 H -0.02 -0.04 -0.38 -0.55 8.24 7.25 1gjqA1 VAL 17 HA -0.03 0.04 0.42 -0.75 4.13 3.80 1gjqA1 VAL 17 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 1gjqA1 VAL 17 HG13 0.00 0.02 -0.20 -0.04 0.97 0.75 1gjqA1 VAL 17 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 1gjqA1 ASP 18 H -0.02 0.12 0.14 -0.55 8.40 8.10 1gjqA1 ASP 18 HA 0.02 0.18 0.56 -0.75 4.63 4.63 1gjqA1 ASP 18 HB2 -0.01 0.10 0.13 -0.04 2.71 2.88 1gjqA1 ASP 18 HB3 0.10 -0.05 0.14 -0.04 2.70 2.84 1gjqA1 PRO 19 HA 0.02 0.10 0.41 -0.51 4.44 4.46 1gjqA1 PRO 19 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1gjqA1 PRO 19 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1gjqA1 PRO 19 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 1gjqA1 PRO 19 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1gjqA1 PRO 19 HD2 0.02 0.02 0.23 -0.04 3.68 3.92 1gjqA1 PRO 19 HD3 0.01 0.37 0.34 -0.04 3.65 4.33 1gjqA1 ALA 20 H 0.05 0.09 -0.20 -0.55 8.40 7.79 1gjqA1 ALA 20 HA -0.03 0.11 0.28 -0.75 4.34 3.94 1gjqA1 ALA 20 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1gjqA1 HIS 21 H 0.14 0.30 -0.59 -0.55 8.41 7.71 1gjqA1 HIS 21 HA -0.01 0.16 0.70 -0.75 4.63 4.73 1gjqA1 HIS 21 HB2 -0.01 0.07 0.05 -0.04 3.26 3.34 1gjqA1 HIS 21 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.22 1gjqA1 HIS 21 HD2 -0.01 -0.10 -0.10 -0.04 6.97 6.72 1gjqA1 HIS 21 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 1gjqA1 VAL 22 H 0.04 0.42 -0.20 -0.55 8.24 7.95 1gjqA1 VAL 22 HA 0.03 0.04 0.68 -0.75 4.13 4.12 1gjqA1 VAL 22 HB 0.01 0.06 0.18 -0.04 2.12 2.33 1gjqA1 VAL 22 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1gjqA1 VAL 22 HG23 0.03 0.02 -0.05 -0.04 0.95 0.90 1gjqA1 VAL 23 H 0.01 0.15 0.08 -0.55 8.24 7.92 1gjqA1 VAL 23 HA -0.01 0.19 0.92 -0.75 4.13 4.47 1gjqA1 VAL 23 HB -0.02 0.09 -0.15 -0.04 2.12 2.00 1gjqA1 VAL 23 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 1gjqA1 VAL 23 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 1gjqA1 ARG 24 H -0.02 0.15 0.15 -0.55 8.46 8.20 1gjqA1 ARG 24 HA -0.01 0.06 0.55 -0.75 4.34 4.19 1gjqA1 ARG 24 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 1gjqA1 ARG 24 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.80 1gjqA1 ARG 24 HG2 -0.02 0.14 -0.24 -0.04 1.67 1.52 1gjqA1 ARG 24 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 1gjqA1 ARG 24 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1gjqA1 ARG 24 HD3 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1gjqA1 THR 25 H -0.01 0.14 0.18 -0.55 8.28 8.03 1gjqA1 THR 25 HA -0.03 0.19 0.85 -0.75 4.39 4.65 1gjqA1 THR 25 HB -0.01 -0.03 0.12 -0.04 4.32 4.36 1gjqA1 THR 25 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.13 1gjqA1 ASN 26 H -0.04 0.32 0.19 -0.55 8.53 8.45 1gjqA1 ASN 26 HA -0.08 0.04 0.21 -0.75 4.76 4.19 1gjqA1 ASN 26 HB2 -0.03 0.42 0.64 -0.04 2.88 3.87 1gjqA1 ASN 26 HB3 -0.04 -0.01 0.08 -0.04 2.79 2.79 1gjqA1 ASN 26 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 1gjqA1 ASN 26 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 1gjqA1 GLY 27 H -0.07 -0.01 0.23 -0.55 8.43 8.02 1gjqA1 GLY 27 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.76 1gjqA1 GLY 27 HA3 -0.05 0.20 0.81 -0.51 4.01 4.46 1gjqA1 ALA 28 H -0.14 -0.24 0.17 -0.55 8.40 7.64 1gjqA1 ALA 28 HA -0.16 0.23 0.67 -0.75 4.34 4.32 1gjqA1 ALA 28 HB3 -0.60 0.07 -0.08 -0.04 1.41 0.76 1gjqA1 PRO 29 HA 0.01 -0.03 0.45 -0.51 4.44 4.36 1gjqA1 PRO 29 HB2 0.08 0.02 0.03 -0.04 2.28 2.37 1gjqA1 PRO 29 HB3 0.04 -0.01 0.04 -0.04 2.02 2.04 1gjqA1 PRO 29 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1gjqA1 PRO 29 HG3 -0.01 0.01 0.05 -0.04 2.03 2.05 1gjqA1 PRO 29 HD2 -0.05 0.25 0.19 -0.04 3.68 4.02 1gjqA1 PRO 29 HD3 -0.08 0.17 0.21 -0.04 3.65 3.91 1gjqA1 ASP 30 H 0.04 0.07 0.17 -0.55 8.40 8.13 1gjqA1 ASP 30 HA 0.12 0.06 0.38 -0.75 4.63 4.44 1gjqA1 ASP 30 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 1gjqA1 ASP 30 HB3 0.04 -0.02 0.01 -0.04 2.70 2.70 1gjqA1 MET 31 H 0.13 0.28 0.20 -0.55 8.47 8.53 1gjqA1 MET 31 HA 0.07 0.02 0.58 -0.75 4.52 4.44 1gjqA1 MET 31 HB2 0.10 -0.13 0.01 -0.04 2.15 2.10 1gjqA1 MET 31 HB3 0.13 0.12 -0.11 -0.04 2.03 2.13 1gjqA1 MET 31 HG2 0.14 0.04 0.04 -0.04 2.63 2.81 1gjqA1 MET 31 HG3 0.20 -0.06 -0.10 -0.04 2.56 2.56 1gjqA1 MET 31 HE3 0.07 -0.05 -0.16 -0.04 2.10 1.93 1gjqA1 SER 32 H 0.05 0.10 0.09 -0.55 8.46 8.15 1gjqA1 SER 32 HA 0.02 0.19 0.53 -0.75 4.49 4.47 1gjqA1 SER 32 HB2 0.02 -0.05 0.18 -0.04 3.95 4.06 1gjqA1 SER 32 HB3 0.02 0.12 0.12 -0.04 3.93 4.16 1gjqA1 GLU 33 H 0.01 0.19 0.18 -0.55 8.60 8.43 1gjqA1 GLU 33 HA 0.03 0.18 0.41 -0.75 4.29 4.15 1gjqA1 GLU 33 HB2 0.01 -0.05 0.17 -0.04 2.09 2.17 1gjqA1 GLU 33 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 1gjqA1 GLU 33 HG2 -0.05 0.08 0.07 -0.04 2.34 2.40 1gjqA1 GLU 33 HG3 -0.02 -0.03 0.12 -0.04 2.34 2.37 1gjqA1 SER 34 H 0.03 0.08 -0.07 -0.55 8.46 7.95 1gjqA1 SER 34 HA 0.03 0.14 0.38 -0.75 4.49 4.28 1gjqA1 SER 34 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1gjqA1 SER 34 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 1gjqA1 GLU 35 H 0.05 0.02 -0.36 -0.55 8.60 7.76 1gjqA1 GLU 35 HA 0.01 0.08 0.43 -0.75 4.29 4.06 1gjqA1 GLU 35 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 1gjqA1 GLU 35 HB3 0.04 0.09 0.01 -0.04 1.99 2.10 1gjqA1 GLU 35 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1gjqA1 GLU 35 HG3 0.02 -0.10 -0.00 -0.04 2.34 2.23 1gjqA1 PHE 36 H 0.18 0.48 -0.19 -0.55 8.34 8.25 1gjqA1 PHE 36 HA 0.01 0.09 0.43 -0.75 4.62 4.40 1gjqA1 PHE 36 HB2 -0.06 0.10 0.00 -0.04 3.15 3.15 1gjqA1 PHE 36 HB3 -0.03 0.02 0.09 -0.04 3.06 3.11 1gjqA1 PHE 36 HD2 -0.13 -0.00 -0.13 -0.04 7.28 6.97 1gjqA1 PHE 36 HE2 -0.13 0.04 -0.02 -0.04 7.38 7.23 1gjqA1 PHE 36 HZ -0.02 0.12 -0.01 -0.04 7.32 7.37 1gjqA1 ASN 37 H 0.13 0.52 -0.10 -0.55 8.53 8.53 1gjqA1 ASN 37 HA 0.03 0.09 0.52 -0.75 4.76 4.64 1gjqA1 ASN 37 HB2 0.04 0.03 0.12 -0.04 2.88 3.03 1gjqA1 ASN 37 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 1gjqA1 ASN 37 HD21 0.06 -0.03 -0.02 -0.04 7.03 6.99 1gjqA1 ASN 37 HD22 0.04 -0.06 -0.06 -0.04 7.74 7.63 1gjqA1 GLU 38 H -0.04 0.32 -0.32 -0.55 8.60 8.01 1gjqA1 GLU 38 HA -0.06 0.06 0.43 -0.75 4.29 3.96 1gjqA1 GLU 38 HB2 -0.03 0.16 0.16 -0.04 2.09 2.34 1gjqA1 GLU 38 HB3 -0.06 0.06 0.11 -0.04 1.99 2.06 1gjqA1 GLU 38 HG2 -0.07 -0.02 -0.04 -0.04 2.34 2.17 1gjqA1 GLU 38 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.30 1gjqA1 ALA 39 H -0.20 0.36 -0.26 -0.55 8.40 7.74 1gjqA1 ALA 39 HA -0.27 0.01 0.42 -0.75 4.34 3.75 1gjqA1 ALA 39 HB3 -0.38 0.04 0.02 -0.04 1.41 1.06 1gjqA1 LYS 40 H -0.53 0.53 -0.10 -0.55 8.42 7.76 1gjqA1 LYS 40 HA -0.71 0.05 0.36 -0.75 4.32 3.26 1gjqA1 LYS 40 HB2 -0.46 0.12 0.13 -0.04 1.87 1.62 1gjqA1 LYS 40 HB3 -0.13 0.02 0.11 -0.04 1.79 1.75 1gjqA1 LYS 40 HG2 0.14 -0.03 -0.08 -0.04 1.46 1.45 1gjqA1 LYS 40 HG3 0.25 0.03 0.04 -0.04 1.46 1.74 1gjqA1 LYS 40 HD2 0.15 0.02 -0.05 -0.04 1.69 1.77 1gjqA1 LYS 40 HD3 0.32 0.01 -0.02 -0.04 1.68 1.95 1gjqA1 LYS 40 HE2 0.14 -0.03 -0.03 -0.04 2.99 3.04 1gjqA1 LYS 40 HE3 0.05 0.00 -0.05 -0.04 2.99 2.96 1gjqA1 GLN 41 H -0.15 0.30 -0.52 -0.55 8.47 7.55 1gjqA1 GLN 41 HA 0.01 0.04 0.38 -0.75 4.36 4.04 1gjqA1 GLN 41 HB2 -0.05 0.11 0.13 -0.04 2.15 2.31 1gjqA1 GLN 41 HB3 -0.08 0.16 0.16 -0.04 2.02 2.22 1gjqA1 GLN 41 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.29 1gjqA1 GLN 41 HG3 -0.04 -0.02 -0.15 -0.04 2.39 2.14 1gjqA1 GLN 41 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 1gjqA1 GLN 41 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1gjqA1 ILE 42 H -0.16 0.37 -0.12 -0.55 8.25 7.80 1gjqA1 ILE 42 HA -0.15 0.02 0.37 -0.75 4.18 3.66 1gjqA1 ILE 42 HB -0.22 0.15 0.19 -0.04 1.89 1.97 1gjqA1 ILE 42 HG12 -0.13 -0.03 0.04 -0.04 1.49 1.32 1gjqA1 ILE 42 HG13 -0.13 0.13 0.13 -0.04 1.21 1.30 1gjqA1 ILE 42 HG23 -0.31 -0.02 -0.09 -0.04 0.93 0.47 1gjqA1 ILE 42 HD13 -0.13 -0.04 -0.02 -0.04 0.88 0.66 1gjqA1 TYR 43 H -0.17 0.56 -0.22 -0.55 8.29 7.91 1gjqA1 TYR 43 HA -0.29 -0.03 0.32 -0.75 4.56 3.80 1gjqA1 TYR 43 HB2 -0.43 0.06 0.05 -0.04 3.06 2.70 1gjqA1 TYR 43 HB3 -0.32 0.15 0.10 -0.04 2.98 2.87 1gjqA1 TYR 43 HD2 -0.78 0.01 -0.13 -0.04 7.15 6.21 1gjqA1 TYR 43 HE2 -0.38 0.05 -0.09 -0.04 6.85 6.38 1gjqA1 PHE 44 H 0.16 0.52 -0.09 -0.55 8.34 8.37 1gjqA1 PHE 44 HA -0.10 -0.02 0.65 -0.75 4.62 4.39 1gjqA1 PHE 44 HB2 -0.01 0.12 0.14 -0.04 3.15 3.35 1gjqA1 PHE 44 HB3 -0.00 -0.02 0.08 -0.04 3.06 3.08 1gjqA1 PHE 44 HD2 0.05 0.14 0.06 -0.04 7.28 7.49 1gjqA1 PHE 44 HE2 0.02 -0.04 0.01 -0.04 7.38 7.32 1gjqA1 PHE 44 HZ -0.04 0.17 0.03 -0.04 7.32 7.43 1gjqA1 GLN 45 H -0.05 0.30 -0.32 -0.55 8.47 7.86 1gjqA1 GLN 45 HA 0.03 0.09 0.58 -0.75 4.36 4.30 1gjqA1 GLN 45 HB2 -0.07 0.08 0.17 -0.04 2.15 2.28 1gjqA1 GLN 45 HB3 -0.03 -0.05 -0.03 -0.04 2.02 1.87 1gjqA1 GLN 45 HG2 0.02 -0.03 0.02 -0.04 2.40 2.36 1gjqA1 GLN 45 HG3 0.01 0.08 0.00 -0.04 2.39 2.44 1gjqA1 GLN 45 HE21 -0.02 -0.06 -0.05 -0.04 6.97 6.81 1gjqA1 GLN 45 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1gjqA1 ARG 46 H -0.23 0.51 0.07 -0.55 8.46 8.25 1gjqA1 ARG 46 HA -0.05 0.22 1.05 -0.75 4.34 4.81 1gjqA1 ARG 46 HB2 -0.77 -0.00 -0.04 -0.04 1.90 1.05 1gjqA1 ARG 46 HB3 -0.59 -0.03 0.07 -0.04 1.80 1.20 1gjqA1 ARG 46 HG2 -0.18 -0.13 -0.22 -0.04 1.67 1.10 1gjqA1 ARG 46 HG3 -0.38 -0.04 0.03 -0.04 1.67 1.24 1gjqA1 ARG 46 HD2 -0.09 -0.03 -0.06 -0.04 3.22 3.01 1gjqA1 ARG 46 HD3 -0.26 -0.03 -0.06 -0.04 3.22 2.84 1gjqA1 CYS 47 H -0.47 0.47 0.20 -0.55 8.50 8.15 1gjqA1 CYS 47 HA -0.11 0.23 1.12 -0.75 4.58 5.06 1gjqA1 CYS 47 HB2 -1.32 0.09 0.03 -0.04 2.97 1.73 1gjqA1 CYS 47 HB3 -0.31 -0.03 0.05 -0.04 2.97 2.64 1gjqA1 ALA 48 H -0.59 0.45 0.16 -0.55 8.40 7.88 1gjqA1 ALA 48 HA -0.33 0.12 0.25 -0.75 4.34 3.62 1gjqA1 ALA 48 HB3 -0.32 0.03 -0.02 -0.04 1.41 1.06 1gjqA1 GLY 49 H -0.04 0.18 -0.29 -0.55 8.43 7.73 1gjqA1 GLY 49 HA2 0.10 0.06 0.31 -0.51 4.01 3.96 1gjqA1 GLY 49 HA3 0.06 0.08 0.25 -0.51 4.01 3.89 1gjqA1 CYS 50 H 0.01 0.21 -0.19 -0.55 8.50 7.98 1gjqA1 CYS 50 HA -0.05 0.09 0.65 -0.75 4.58 4.52 1gjqA1 CYS 50 HB2 -0.06 0.12 0.07 -0.04 2.97 3.06 1gjqA1 CYS 50 HB3 -0.21 -0.07 0.01 -0.04 2.97 2.67 1gjqA1 HIS 51 H 0.07 0.43 -0.01 -0.55 8.41 8.36 1gjqA1 HIS 51 HA 0.06 0.07 0.81 -0.75 4.63 4.82 1gjqA1 HIS 51 HB2 0.03 0.15 0.01 -0.04 3.26 3.41 1gjqA1 HIS 51 HB3 0.12 -0.03 0.04 -0.04 3.20 3.30 1gjqA1 HIS 51 HD2 0.01 0.09 0.05 -0.04 6.97 7.08 1gjqA1 HIS 51 HE1 0.07 -0.07 -0.05 -0.04 7.75 7.66 1gjqA1 GLY 52 H 0.08 0.44 -0.21 -0.55 8.43 8.19 1gjqA1 GLY 52 HA2 0.10 0.08 0.32 -0.51 4.01 4.01 1gjqA1 GLY 52 HA3 0.12 0.02 0.48 -0.51 4.01 4.12 1gjqA1 VAL 53 H 0.10 0.16 0.11 -0.55 8.24 8.07 1gjqA1 VAL 53 HA 0.07 0.10 0.40 -0.75 4.13 3.95 1gjqA1 VAL 53 HB -0.20 -0.03 0.13 -0.04 2.12 1.98 1gjqA1 VAL 53 HG13 -0.61 0.03 -0.05 -0.04 0.97 0.29 1gjqA1 VAL 53 HG23 0.20 0.00 0.00 -0.04 0.95 1.11 1gjqA1 LEU 54 H 0.01 -0.01 -0.15 -0.55 8.37 7.68 1gjqA1 LEU 54 HA -0.07 0.30 0.65 -0.75 4.35 4.48 1gjqA1 LEU 54 HB2 0.06 -0.10 -0.03 -0.04 1.64 1.53 1gjqA1 LEU 54 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 1gjqA1 LEU 54 HG -0.17 -0.07 -0.07 -0.04 1.64 1.28 1gjqA1 LEU 54 HD13 0.30 -0.00 -0.06 -0.04 0.93 1.13 1gjqA1 LEU 54 HD23 -0.04 0.04 -0.05 -0.04 0.89 0.80 1gjqA1 ARG 55 H 0.05 0.23 -0.57 -0.55 8.46 7.61 1gjqA1 ARG 55 HA 0.11 0.27 0.23 -0.75 4.34 4.19 1gjqA1 ARG 55 HB2 -0.08 0.16 -0.24 -0.04 1.90 1.70 1gjqA1 ARG 55 HB3 -0.03 -0.16 0.04 -0.04 1.80 1.61 1gjqA1 ARG 55 HG2 0.02 0.04 -0.10 -0.04 1.67 1.59 1gjqA1 ARG 55 HG3 -0.30 0.03 -0.26 -0.04 1.67 1.11 1gjqA1 ARG 55 HD2 -0.18 0.24 0.02 -0.04 3.22 3.27 1gjqA1 ARG 55 HD3 -0.27 -0.10 -0.03 -0.04 3.22 2.78 1gjqA1 LYS 56 H 0.05 -0.01 -0.30 -0.55 8.42 7.61 1gjqA1 LYS 56 HA -0.00 0.08 0.68 -0.75 4.32 4.33 1gjqA1 LYS 56 HB2 -0.05 -0.08 0.01 -0.04 1.87 1.71 1gjqA1 LYS 56 HB3 -0.19 0.04 0.12 -0.04 1.79 1.72 1gjqA1 LYS 56 HG2 -0.02 0.10 -0.11 -0.04 1.46 1.39 1gjqA1 LYS 56 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.32 1gjqA1 LYS 56 HD2 -0.11 0.00 0.07 -0.04 1.69 1.60 1gjqA1 LYS 56 HD3 -0.05 0.00 0.11 -0.04 1.68 1.70 1gjqA1 LYS 56 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1gjqA1 LYS 56 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1gjqA1 GLY 57 H 0.11 0.16 -0.30 -0.55 8.43 7.86 1gjqA1 GLY 57 HA2 0.12 0.06 0.13 -0.51 4.01 3.81 1gjqA1 GLY 57 HA3 0.11 0.13 0.49 -0.51 4.01 4.24 1gjqA1 ALA 58 H 0.05 0.26 0.01 -0.55 8.40 8.18 1gjqA1 ALA 58 HA 0.31 0.06 0.62 -0.75 4.34 4.57 1gjqA1 ALA 58 HB3 0.11 0.04 0.05 -0.04 1.41 1.57 1gjqA1 THR 59 H -0.04 0.15 0.26 -0.55 8.28 8.10 1gjqA1 THR 59 HA -0.44 0.01 0.45 -0.75 4.39 3.65 1gjqA1 THR 59 HB -0.15 -0.04 0.20 -0.04 4.32 4.30 1gjqA1 THR 59 HG23 -0.19 0.00 0.01 -0.04 1.22 1.00 1gjqA1 GLY 60 H -0.20 0.48 -0.01 -0.55 8.43 8.15 1gjqA1 GLY 60 HA2 -0.20 0.08 0.43 -0.51 4.01 3.81 1gjqA1 GLY 60 HA3 -0.77 -0.02 0.11 -0.51 4.01 2.81 1gjqA1 LYS 61 H 0.07 0.03 0.07 -0.55 8.42 8.03 1gjqA1 LYS 61 HA 0.08 0.15 0.40 -0.75 4.32 4.19 1gjqA1 LYS 61 HB2 0.16 -0.07 0.05 -0.04 1.87 1.96 1gjqA1 LYS 61 HB3 0.10 0.11 0.03 -0.04 1.79 1.99 1gjqA1 LYS 61 HG2 0.06 0.04 0.04 -0.04 1.46 1.55 1gjqA1 LYS 61 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 1gjqA1 LYS 61 HD2 0.10 -0.03 -0.01 -0.04 1.69 1.70 1gjqA1 LYS 61 HD3 0.07 0.02 0.00 -0.04 1.68 1.73 1gjqA1 LYS 61 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1gjqA1 LYS 61 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 1gjqA1 PRO 62 HA 0.10 0.11 0.29 -0.51 4.44 4.43 1gjqA1 PRO 62 HB2 0.03 -0.10 0.13 -0.04 2.28 2.30 1gjqA1 PRO 62 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1gjqA1 PRO 62 HG2 0.03 -0.04 0.11 -0.04 2.03 2.09 1gjqA1 PRO 62 HG3 0.05 0.39 0.08 -0.04 2.03 2.51 1gjqA1 PRO 62 HD2 0.06 0.02 0.20 -0.04 3.68 3.91 1gjqA1 PRO 62 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 1gjqA1 LEU 63 H 0.07 0.57 0.21 -0.55 8.37 8.67 1gjqA1 LEU 63 HA -0.00 0.12 0.81 -0.75 4.35 4.53 1gjqA1 LEU 63 HB2 -0.01 0.01 0.16 -0.04 1.64 1.75 1gjqA1 LEU 63 HB3 -0.06 -0.01 0.19 -0.04 1.64 1.71 1gjqA1 LEU 63 HG 0.00 0.11 -0.11 -0.04 1.64 1.61 1gjqA1 LEU 63 HD13 -0.31 -0.02 -0.03 -0.04 0.93 0.52 1gjqA1 LEU 63 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 1gjqA1 THR 64 H -0.01 0.03 -0.22 -0.55 8.28 7.53 1gjqA1 THR 64 HA -0.05 0.24 0.49 -0.75 4.39 4.31 1gjqA1 THR 64 HB -0.02 -0.13 0.09 -0.04 4.32 4.22 1gjqA1 THR 64 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.17 1gjqA1 PRO 65 HA -0.06 0.13 0.39 -0.51 4.44 4.39 1gjqA1 PRO 65 HB2 -0.04 -0.08 -0.01 -0.04 2.28 2.11 1gjqA1 PRO 65 HB3 -0.06 0.06 -0.07 -0.04 2.02 1.91 1gjqA1 PRO 65 HG2 -0.05 -0.08 -0.13 -0.04 2.03 1.73 1gjqA1 PRO 65 HG3 -0.07 0.26 -0.51 -0.04 2.03 1.67 1gjqA1 PRO 65 HD2 -0.05 0.01 0.21 -0.04 3.68 3.81 1gjqA1 PRO 65 HD3 -0.08 0.41 0.14 -0.04 3.65 4.08 1gjqA1 ASP 66 H -0.03 0.11 -0.30 -0.55 8.40 7.62 1gjqA1 ASP 66 HA -0.03 0.08 0.35 -0.75 4.63 4.27 1gjqA1 ASP 66 HB2 -0.02 0.02 0.03 -0.04 2.71 2.70 1gjqA1 ASP 66 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 1gjqA1 ILE 67 H -0.03 0.28 -0.22 -0.55 8.25 7.73 1gjqA1 ILE 67 HA -0.05 0.07 0.48 -0.75 4.18 3.92 1gjqA1 ILE 67 HB -0.02 0.09 0.07 -0.04 1.89 1.99 1gjqA1 ILE 67 HG12 -0.02 0.01 0.01 -0.04 1.49 1.45 1gjqA1 ILE 67 HG13 -0.02 -0.05 -0.10 -0.04 1.21 1.00 1gjqA1 ILE 67 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1gjqA1 ILE 67 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.84 1gjqA1 THR 68 H -0.05 0.50 -0.07 -0.55 8.28 8.11 1gjqA1 THR 68 HA -0.06 0.01 0.35 -0.75 4.39 3.93 1gjqA1 THR 68 HB -0.03 -0.07 -0.18 -0.04 4.32 3.99 1gjqA1 THR 68 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.04 1gjqA1 GLN 69 H -0.05 0.60 -0.12 -0.55 8.47 8.35 1gjqA1 GLN 69 HA -0.04 -0.01 0.45 -0.75 4.36 4.01 1gjqA1 GLN 69 HB2 -0.05 0.18 0.07 -0.04 2.15 2.31 1gjqA1 GLN 69 HB3 -0.05 -0.05 0.00 -0.04 2.02 1.88 1gjqA1 GLN 69 HG2 -0.07 -0.07 0.01 -0.04 2.40 2.24 1gjqA1 GLN 69 HG3 -0.07 0.06 0.07 -0.04 2.39 2.41 1gjqA1 GLN 69 HE21 -0.09 -0.24 -0.56 -0.04 6.97 6.03 1gjqA1 GLN 69 HE22 -0.13 0.37 -0.12 -0.04 7.69 7.77 1gjqA1 GLN 70 H -0.06 0.24 -0.45 -0.55 8.47 7.65 1gjqA1 GLN 70 HA -0.05 0.01 0.41 -0.75 4.36 3.98 1gjqA1 GLN 70 HB2 -0.05 0.11 0.16 -0.04 2.15 2.34 1gjqA1 GLN 70 HB3 -0.08 0.21 0.19 -0.04 2.02 2.30 1gjqA1 GLN 70 HG2 -0.08 -0.02 -0.16 -0.04 2.40 2.11 1gjqA1 GLN 70 HG3 -0.05 -0.06 0.04 -0.04 2.39 2.28 1gjqA1 GLN 70 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1gjqA1 GLN 70 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.59 1gjqA1 ARG 71 H -0.12 0.37 -0.15 -0.55 8.46 8.01 1gjqA1 ARG 71 HA -0.31 -0.01 0.41 -0.75 4.34 3.67 1gjqA1 ARG 71 HB2 -0.14 0.17 0.14 -0.04 1.90 2.02 1gjqA1 ARG 71 HB3 -0.48 -0.15 0.01 -0.04 1.80 1.14 1gjqA1 ARG 71 HG2 -0.22 0.33 0.03 -0.04 1.67 1.77 1gjqA1 ARG 71 HG3 -0.32 -0.05 -0.05 -0.04 1.67 1.21 1gjqA1 ARG 71 HD2 -1.41 -0.07 0.01 -0.04 3.22 1.71 1gjqA1 ARG 71 HD3 -0.40 -0.00 -0.04 -0.04 3.22 2.74 1gjqA1 GLY 72 H -0.04 0.38 -0.30 -0.55 8.43 7.92 1gjqA1 GLY 72 HA2 0.00 0.11 0.34 -0.51 4.01 3.95 1gjqA1 GLY 72 HA3 0.02 0.08 0.63 -0.51 4.01 4.23 1gjqA1 GLN 73 H 0.02 0.17 0.13 -0.55 8.47 8.25 1gjqA1 GLN 73 HA 0.04 0.14 0.31 -0.75 4.36 4.10 1gjqA1 GLN 73 HB2 0.02 0.08 0.12 -0.04 2.15 2.33 1gjqA1 GLN 73 HB3 0.03 -0.05 0.14 -0.04 2.02 2.10 1gjqA1 GLN 73 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.36 1gjqA1 GLN 73 HG3 0.03 -0.03 -0.20 -0.04 2.39 2.15 1gjqA1 GLN 73 HE21 0.03 0.19 0.05 -0.04 6.97 7.20 1gjqA1 GLN 73 HE22 0.03 -0.06 -0.01 -0.04 7.69 7.60 1gjqA1 GLN 74 H 0.06 0.12 -0.11 -0.55 8.47 7.99 1gjqA1 GLN 74 HA 0.05 0.06 0.44 -0.75 4.36 4.16 1gjqA1 GLN 74 HB2 0.06 0.05 0.07 -0.04 2.15 2.29 1gjqA1 GLN 74 HB3 0.05 0.03 0.00 -0.04 2.02 2.06 1gjqA1 GLN 74 HG2 0.04 -0.03 0.03 -0.04 2.40 2.40 1gjqA1 GLN 74 HG3 0.03 0.04 0.02 -0.04 2.39 2.44 1gjqA1 GLN 74 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1gjqA1 GLN 74 HE22 0.04 0.02 0.01 -0.04 7.69 7.72 1gjqA1 TYR 75 H 0.18 0.26 -0.22 -0.55 8.29 7.95 1gjqA1 TYR 75 HA 0.04 0.02 0.38 -0.75 4.56 4.24 1gjqA1 TYR 75 HB2 0.02 0.06 0.11 -0.04 3.06 3.21 1gjqA1 TYR 75 HB3 0.02 0.14 -0.07 -0.04 2.98 3.03 1gjqA1 TYR 75 HD2 0.03 0.01 -0.25 -0.04 7.15 6.90 1gjqA1 TYR 75 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.79 1gjqA1 LEU 76 H 0.21 0.49 -0.21 -0.55 8.37 8.32 1gjqA1 LEU 76 HA 0.22 0.03 0.37 -0.75 4.35 4.22 1gjqA1 LEU 76 HB2 0.08 0.10 0.09 -0.04 1.64 1.86 1gjqA1 LEU 76 HB3 0.07 -0.04 0.00 -0.04 1.64 1.64 1gjqA1 LEU 76 HG 0.10 0.10 -0.02 -0.04 1.64 1.78 1gjqA1 LEU 76 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 1gjqA1 LEU 76 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.87 1gjqA1 GLU 77 H 0.07 0.44 -0.20 -0.55 8.60 8.36 1gjqA1 GLU 77 HA 0.02 0.03 0.27 -0.75 4.29 3.85 1gjqA1 GLU 77 HB2 0.04 0.09 0.14 -0.04 2.09 2.32 1gjqA1 GLU 77 HB3 0.01 -0.07 -0.02 -0.04 1.99 1.86 1gjqA1 GLU 77 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.21 1gjqA1 GLU 77 HG3 0.04 0.28 0.06 -0.04 2.34 2.68 1gjqA1 ALA 78 H 0.03 0.49 -0.23 -0.55 8.40 8.14 1gjqA1 ALA 78 HA 0.05 -0.03 0.41 -0.75 4.34 4.01 1gjqA1 ALA 78 HB3 0.04 0.03 0.13 -0.04 1.41 1.58 1gjqA1 LEU 79 H -0.01 0.58 -0.06 -0.55 8.37 8.34 1gjqA1 LEU 79 HA 0.03 0.08 0.41 -0.75 4.35 4.12 1gjqA1 LEU 79 HB2 -0.06 0.08 0.08 -0.04 1.64 1.69 1gjqA1 LEU 79 HB3 0.11 0.04 0.02 -0.04 1.64 1.77 1gjqA1 LEU 79 HG 0.03 0.06 -0.00 -0.04 1.64 1.68 1gjqA1 LEU 79 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 1gjqA1 LEU 79 HD23 0.12 -0.02 -0.16 -0.04 0.89 0.79 1gjqA1 ILE 80 H 0.06 0.58 -0.11 -0.55 8.25 8.23 1gjqA1 ILE 80 HA 0.22 0.09 0.41 -0.75 4.18 4.14 1gjqA1 ILE 80 HB 0.04 0.05 0.08 -0.04 1.89 2.03 1gjqA1 ILE 80 HG12 0.07 -0.02 -0.03 -0.04 1.49 1.47 1gjqA1 ILE 80 HG13 0.08 0.09 0.04 -0.04 1.21 1.38 1gjqA1 ILE 80 HG23 0.08 -0.03 -0.04 -0.04 0.93 0.89 1gjqA1 ILE 80 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 1gjqA1 THR 81 H -0.06 0.39 -0.35 -0.55 8.28 7.71 1gjqA1 THR 81 HA -0.11 -0.13 0.37 -0.75 4.39 3.77 1gjqA1 THR 81 HB -0.65 0.15 0.22 -0.04 4.32 3.99 1gjqA1 THR 81 HG23 -0.67 -0.04 -0.11 -0.04 1.22 0.36 1gjqA1 TYR 82 H -0.18 0.61 0.12 -0.55 8.29 8.29 1gjqA1 TYR 82 HA -0.02 -0.02 0.75 -0.75 4.56 4.52 1gjqA1 TYR 82 HB2 -0.03 0.15 0.08 -0.04 3.06 3.22 1gjqA1 TYR 82 HB3 -0.03 -0.04 0.09 -0.04 2.98 2.96 1gjqA1 TYR 82 HD2 -0.03 0.10 0.05 -0.04 7.15 7.23 1gjqA1 TYR 82 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77 1gjqA1 GLY 83 H 0.05 0.43 -0.07 -0.55 8.43 8.30 1gjqA1 GLY 83 HA2 0.04 0.10 0.21 -0.51 4.01 3.84 1gjqA1 GLY 83 HA3 -0.03 0.10 0.28 -0.51 4.01 3.85 1gjqA1 THR 84 H -0.01 0.59 0.30 -0.55 8.28 8.61 1gjqA1 THR 84 HA 0.01 0.17 0.60 -0.75 4.39 4.41 1gjqA1 THR 84 HB 0.02 0.00 0.16 -0.04 4.32 4.46 1gjqA1 THR 84 HG23 0.05 0.02 -0.18 -0.04 1.22 1.07 1gjqA1 PRO 85 HA -0.03 0.19 0.76 -0.51 4.44 4.86 1gjqA1 PRO 85 HB2 -0.02 0.03 0.09 -0.04 2.28 2.34 1gjqA1 PRO 85 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1gjqA1 PRO 85 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1gjqA1 PRO 85 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1gjqA1 PRO 85 HD2 -0.00 0.10 0.22 -0.04 3.68 3.97 1gjqA1 PRO 85 HD3 -0.01 0.16 0.06 -0.04 3.65 3.82 1gjqA1 LEU 86 H -0.01 0.07 -0.26 -0.55 8.37 7.63 1gjqA1 LEU 86 HA -0.02 0.23 0.75 -0.75 4.35 4.55 1gjqA1 LEU 86 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 1gjqA1 LEU 86 HB3 -0.02 0.07 0.18 -0.04 1.64 1.84 1gjqA1 LEU 86 HG -0.00 -0.08 -0.04 -0.04 1.64 1.47 1gjqA1 LEU 86 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1gjqA1 LEU 86 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 1gjqA1 GLY 87 H -0.04 0.23 -0.47 -0.55 8.43 7.61 1gjqA1 GLY 87 HA2 -0.06 0.02 0.23 -0.51 4.01 3.69 1gjqA1 GLY 87 HA3 -0.06 0.20 0.72 -0.51 4.01 4.36 1gjqA1 MET 88 H -0.02 0.02 -0.24 -0.55 8.47 7.68 1gjqA1 MET 88 HA 0.03 0.24 0.86 -0.75 4.52 4.89 1gjqA1 MET 88 HB2 0.07 0.02 -0.06 -0.04 2.15 2.14 1gjqA1 MET 88 HB3 0.03 -0.15 0.09 -0.04 2.03 1.96 1gjqA1 MET 88 HG2 0.13 -0.03 -0.09 -0.04 2.63 2.60 1gjqA1 MET 88 HG3 0.07 0.05 -0.14 -0.04 2.56 2.50 1gjqA1 MET 88 HE3 0.36 0.05 -0.03 -0.04 2.10 2.44 1gjqA1 PRO 89 HA -0.29 0.05 0.52 -0.51 4.44 4.22 1gjqA1 PRO 89 HB2 -1.28 -0.00 -0.08 -0.04 2.28 0.87 1gjqA1 PRO 89 HB3 -0.49 0.04 0.06 -0.04 2.02 1.59 1gjqA1 PRO 89 HG2 -0.40 -0.00 0.09 -0.04 2.03 1.68 1gjqA1 PRO 89 HG3 -0.26 0.07 0.07 -0.04 2.03 1.88 1gjqA1 PRO 89 HD2 0.03 0.08 0.32 -0.04 3.68 4.07 1gjqA1 PRO 89 HD3 -0.12 0.24 0.07 -0.04 3.65 3.81 1gjqA1 ASN 90 H -0.32 0.13 0.09 -0.55 8.53 7.88 1gjqA1 ASN 90 HA -0.15 0.19 0.36 -0.75 4.76 4.41 1gjqA1 ASN 90 HB2 -0.07 -0.11 0.19 -0.04 2.88 2.85 1gjqA1 ASN 90 HB3 -0.07 0.36 0.03 -0.04 2.79 3.07 1gjqA1 ASN 90 HD21 -0.09 0.06 0.03 -0.04 7.03 6.99 1gjqA1 ASN 90 HD22 -0.06 -0.20 0.08 -0.04 7.74 7.52 1gjqA1 TRP 91 H -0.11 0.58 0.11 -0.55 7.97 8.01 1gjqA1 TRP 91 HA -0.04 -0.00 0.34 -0.75 4.62 4.16 1gjqA1 TRP 91 HB2 -0.05 0.18 0.06 -0.04 3.23 3.38 1gjqA1 TRP 91 HB3 -0.04 -0.14 0.03 -0.04 3.23 3.03 1gjqA1 TRP 91 HD1 -0.02 0.10 0.11 -0.04 7.22 7.37 1gjqA1 TRP 91 HE1 -0.00 0.01 -0.00 -0.04 10.20 10.16 1gjqA1 TRP 91 HE3 -0.03 -0.10 -0.07 -0.04 7.59 7.35 1gjqA1 TRP 91 HZ2 -0.03 0.09 0.03 -0.04 7.44 7.49 1gjqA1 TRP 91 HZ3 -0.03 -0.00 -0.04 -0.04 7.13 7.02 1gjqA1 TRP 91 HH2 -0.03 0.05 0.04 -0.04 7.19 7.21 1gjqA1 GLY 92 H -0.01 0.54 0.07 -0.55 8.43 8.49 1gjqA1 GLY 92 HA2 0.01 0.22 0.73 -0.51 4.01 4.47 1gjqA1 GLY 92 HA3 -0.09 -0.03 0.29 -0.51 4.01 3.68 1gjqA1 SER 93 H -0.10 0.50 0.09 -0.55 8.46 8.42 1gjqA1 SER 93 HA -0.00 0.04 0.44 -0.75 4.49 4.21 1gjqA1 SER 93 HB2 -0.01 0.05 0.19 -0.04 3.95 4.13 1gjqA1 SER 93 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 1gjqA1 SER 94 H -0.05 0.38 -0.14 -0.55 8.46 8.10 1gjqA1 SER 94 HA -0.03 0.07 0.40 -0.75 4.49 4.18 1gjqA1 SER 94 HB2 -0.06 -0.02 0.08 -0.04 3.95 3.90 1gjqA1 SER 94 HB3 -0.10 -0.02 0.11 -0.04 3.93 3.88 1gjqA1 GLY 95 H 0.00 0.16 -0.80 -0.55 8.43 7.24 1gjqA1 GLY 95 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 1gjqA1 GLY 95 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1gjqA1 GLU 96 H 0.07 0.12 -0.20 -0.55 8.60 8.04 1gjqA1 GLU 96 HA 0.08 0.08 0.50 -0.75 4.29 4.20 1gjqA1 GLU 96 HB2 0.09 -0.01 -0.02 -0.04 2.09 2.10 1gjqA1 GLU 96 HB3 0.39 0.01 0.07 -0.04 1.99 2.42 1gjqA1 GLU 96 HG2 0.45 -0.01 -0.04 -0.04 2.34 2.70 1gjqA1 GLU 96 HG3 0.24 -0.03 -0.01 -0.04 2.34 2.50 1gjqA1 LEU 97 H 0.14 0.67 0.17 -0.55 8.37 8.80 1gjqA1 LEU 97 HA 0.03 0.12 0.86 -0.75 4.35 4.61 1gjqA1 LEU 97 HB2 0.11 0.03 -0.06 -0.04 1.64 1.68 1gjqA1 LEU 97 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.45 1gjqA1 LEU 97 HG 0.06 0.02 -0.21 -0.04 1.64 1.47 1gjqA1 LEU 97 HD13 -0.36 -0.01 -0.12 -0.04 0.93 0.41 1gjqA1 LEU 97 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 1gjqA1 SER 98 H -0.00 0.09 0.12 -0.55 8.46 8.12 1gjqA1 SER 98 HA 0.00 0.23 0.56 -0.75 4.49 4.54 1gjqA1 SER 98 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 1gjqA1 SER 98 HB3 -0.00 0.17 0.11 -0.04 3.93 4.16 1gjqA1 LYS 99 H -0.00 0.24 0.17 -0.55 8.42 8.27 1gjqA1 LYS 99 HA -0.01 0.14 0.37 -0.75 4.32 4.07 1gjqA1 LYS 99 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1gjqA1 LYS 99 HB3 -0.00 0.04 0.05 -0.04 1.79 1.83 1gjqA1 LYS 99 HG2 -0.02 0.05 0.04 -0.04 1.46 1.48 1gjqA1 LYS 99 HG3 -0.01 0.02 0.09 -0.04 1.46 1.53 1gjqA1 LYS 99 HD2 -0.00 0.06 0.02 -0.04 1.69 1.72 1gjqA1 LYS 99 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1gjqA1 LYS 99 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1gjqA1 LYS 99 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1gjqA1 GLU 100 H -0.01 0.06 -0.28 -0.55 8.60 7.82 1gjqA1 GLU 100 HA -0.00 0.14 0.44 -0.75 4.29 4.12 1gjqA1 GLU 100 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 1gjqA1 GLU 100 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1gjqA1 GLU 100 HG2 -0.00 0.06 0.00 -0.04 2.34 2.36 1gjqA1 GLU 100 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 1gjqA1 GLN 101 H -0.02 0.12 -0.26 -0.55 8.47 7.76 1gjqA1 GLN 101 HA -0.05 0.10 0.48 -0.75 4.36 4.14 1gjqA1 GLN 101 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 1gjqA1 GLN 101 HB3 -0.08 0.08 -0.00 -0.04 2.02 1.98 1gjqA1 GLN 101 HG2 -0.05 0.05 0.01 -0.04 2.40 2.37 1gjqA1 GLN 101 HG3 -0.03 -0.10 0.02 -0.04 2.39 2.25 1gjqA1 GLN 101 HE21 -0.04 0.08 0.03 -0.04 6.97 7.01 1gjqA1 GLN 101 HE22 -0.05 0.00 0.01 -0.04 7.69 7.61 1gjqA1 ILE 102 H -0.02 0.45 -0.18 -0.55 8.25 7.95 1gjqA1 ILE 102 HA -0.05 0.07 0.29 -0.75 4.18 3.74 1gjqA1 ILE 102 HB -0.02 0.04 0.03 -0.04 1.89 1.91 1gjqA1 ILE 102 HG12 0.01 0.00 -0.17 -0.04 1.49 1.30 1gjqA1 ILE 102 HG13 -0.01 0.03 -0.20 -0.04 1.21 1.00 1gjqA1 ILE 102 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.78 1gjqA1 ILE 102 HD13 0.00 0.00 -0.30 -0.04 0.88 0.54 1gjqA1 THR 103 H -0.01 0.23 -0.46 -0.55 8.28 7.49 1gjqA1 THR 103 HA 0.01 0.07 0.40 -0.75 4.39 4.11 1gjqA1 THR 103 HB 0.00 0.09 0.12 -0.04 4.32 4.50 1gjqA1 THR 103 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 1gjqA1 LEU 104 H -0.01 0.30 -0.25 -0.55 8.37 7.86 1gjqA1 LEU 104 HA 0.02 0.02 0.34 -0.75 4.35 3.98 1gjqA1 LEU 104 HB2 -0.05 0.16 0.19 -0.04 1.64 1.90 1gjqA1 LEU 104 HB3 -0.05 0.01 0.04 -0.04 1.64 1.59 1gjqA1 LEU 104 HG -0.01 0.17 0.11 -0.04 1.64 1.87 1gjqA1 LEU 104 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1gjqA1 LEU 104 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1gjqA1 MET 105 H -0.04 0.45 -0.26 -0.55 8.47 8.08 1gjqA1 MET 105 HA -0.01 0.02 0.39 -0.75 4.52 4.16 1gjqA1 MET 105 HB2 -0.06 0.09 0.09 -0.04 2.15 2.24 1gjqA1 MET 105 HB3 -0.05 0.01 -0.04 -0.04 2.03 1.90 1gjqA1 MET 105 HG2 -0.14 0.14 -0.03 -0.04 2.63 2.56 1gjqA1 MET 105 HG3 -0.21 -0.01 -0.07 -0.04 2.56 2.22 1gjqA1 MET 105 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1gjqA1 ALA 106 H 0.01 0.41 -0.27 -0.55 8.40 8.01 1gjqA1 ALA 106 HA 0.03 0.04 0.31 -0.75 4.34 3.97 1gjqA1 ALA 106 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1gjqA1 LYS 107 H 0.06 0.38 -0.27 -0.55 8.42 8.02 1gjqA1 LYS 107 HA 0.06 0.03 0.43 -0.75 4.32 4.09 1gjqA1 LYS 107 HB2 0.09 0.09 0.09 -0.04 1.87 2.10 1gjqA1 LYS 107 HB3 0.14 0.03 -0.04 -0.04 1.79 1.88 1gjqA1 LYS 107 HG2 0.05 -0.07 -0.01 -0.04 1.46 1.39 1gjqA1 LYS 107 HG3 0.05 0.22 0.03 -0.04 1.46 1.71 1gjqA1 LYS 107 HD2 0.05 -0.06 -0.11 -0.04 1.69 1.53 1gjqA1 LYS 107 HD3 0.08 0.06 -0.11 -0.04 1.68 1.66 1gjqA1 LYS 107 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1gjqA1 LYS 107 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1gjqA1 TYR 108 H 0.15 0.37 -0.23 -0.55 8.29 8.03 1gjqA1 TYR 108 HA 0.03 0.01 0.40 -0.75 4.56 4.24 1gjqA1 TYR 108 HB2 -0.18 -0.01 0.09 -0.04 3.06 2.92 1gjqA1 TYR 108 HB3 -0.12 0.10 0.17 -0.04 2.98 3.08 1gjqA1 TYR 108 HD2 -0.58 -0.01 -0.06 -0.04 7.15 6.46 1gjqA1 TYR 108 HE2 -1.07 -0.01 -0.05 -0.04 6.85 5.68 1gjqA1 ILE 109 H 0.05 0.51 -0.07 -0.55 8.25 8.19 1gjqA1 ILE 109 HA -0.31 0.13 0.42 -0.75 4.18 3.67 1gjqA1 ILE 109 HB -0.08 0.06 0.11 -0.04 1.89 1.94 1gjqA1 ILE 109 HG12 0.02 0.21 0.10 -0.04 1.49 1.78 1gjqA1 ILE 109 HG13 -0.02 0.03 -0.17 -0.04 1.21 1.01 1gjqA1 ILE 109 HG23 0.00 -0.01 0.01 -0.04 0.93 0.90 1gjqA1 ILE 109 HD13 0.00 -0.05 -0.06 -0.04 0.88 0.73 1gjqA1 GLN 110 H -0.02 0.16 -0.98 -0.55 8.47 7.08 1gjqA1 GLN 110 HA -0.07 0.03 0.53 -0.75 4.36 4.09 1gjqA1 GLN 110 HB2 -0.04 0.21 0.05 -0.04 2.15 2.33 1gjqA1 GLN 110 HB3 -0.10 -0.12 0.06 -0.04 2.02 1.83 1gjqA1 GLN 110 HG2 -0.04 -0.09 -0.34 -0.04 2.40 1.89 1gjqA1 GLN 110 HG3 -0.01 0.22 -0.14 -0.04 2.39 2.42 1gjqA1 GLN 110 HE21 0.01 -0.23 -0.10 -0.04 6.97 6.61 1gjqA1 GLN 110 HE22 0.02 0.49 -0.19 -0.04 7.69 7.97 1gjqA1 HIS 111 H -0.02 0.50 -0.21 -0.55 8.41 8.14 1gjqA1 HIS 111 HA -0.04 -0.04 0.67 -0.75 4.63 4.47 1gjqA1 HIS 111 HB2 -0.09 0.28 0.12 -0.04 3.26 3.53 1gjqA1 HIS 111 HB3 0.05 0.03 0.02 -0.04 3.20 3.26 1gjqA1 HIS 111 HD2 0.06 0.28 0.05 -0.04 6.97 7.32 1gjqA1 HIS 111 HE1 0.03 -0.11 -0.09 -0.04 7.75 7.53 1gjqA1 THR 112 H 0.08 -0.01 0.07 -0.55 8.28 7.88 1gjqA1 THR 112 HA -0.03 0.07 0.40 -0.75 4.39 4.08 1gjqA1 THR 112 HB 0.03 -0.05 0.05 -0.04 4.32 4.31 1gjqA1 THR 112 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 1gjqA1 PRO 113 HA -0.18 0.11 0.49 -0.51 4.44 4.35 1gjqA1 PRO 113 HB2 -0.05 -0.06 0.06 -0.04 2.28 2.19 1gjqA1 PRO 113 HB3 -0.13 0.06 0.02 -0.04 2.02 1.94 1gjqA1 PRO 113 HG2 -0.07 0.11 0.05 -0.04 2.03 2.09 1gjqA1 PRO 113 HG3 -0.15 0.12 0.01 -0.04 2.03 1.96 1gjqA1 PRO 113 HD2 -0.04 -0.01 0.21 -0.04 3.68 3.80 1gjqA1 PRO 113 HD3 -0.07 0.12 0.24 -0.04 3.65 3.90 1gjqA1 PRO 114 HA 0.09 -0.00 0.48 -0.51 4.44 4.49 1gjqA1 PRO 114 HB2 0.17 0.02 -0.07 -0.04 2.28 2.36 1gjqA1 PRO 114 HB3 0.22 -0.04 0.05 -0.04 2.02 2.21 1gjqA1 PRO 114 HG2 0.34 -0.03 0.05 -0.04 2.03 2.34 1gjqA1 PRO 114 HG3 0.55 0.03 0.05 -0.04 2.03 2.62 1gjqA1 PRO 114 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 1gjqA1 PRO 114 HD3 -0.13 0.21 0.20 -0.04 3.65 3.89 1gjqA1 GLN 115 H 0.05 0.05 0.12 -0.55 8.47 8.13 1gjqA1 GLN 115 HA -0.01 0.29 0.90 -0.75 4.36 4.79 1gjqA1 GLN 115 HB2 0.05 -0.10 0.12 -0.04 2.15 2.18 1gjqA1 GLN 115 HB3 0.09 0.09 0.00 -0.04 2.02 2.16 1gjqA1 GLN 115 HG2 0.04 0.14 -0.23 -0.04 2.40 2.31 1gjqA1 GLN 115 HG3 0.05 -0.05 -0.02 -0.04 2.39 2.32 1gjqA1 GLN 115 HE21 0.10 -0.04 -0.01 -0.04 6.97 6.97 1gjqA1 GLN 115 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.66 1gjqA1 PRO 116 HA -0.03 0.08 0.56 -0.51 4.44 4.55 1gjqA1 PRO 116 HB2 -0.08 0.08 -0.06 -0.04 2.28 2.17 1gjqA1 PRO 116 HB3 -0.27 -0.01 0.07 -0.04 2.02 1.78 1gjqA1 PRO 116 HG2 -1.17 -0.04 0.01 -0.04 2.03 0.78 1gjqA1 PRO 116 HG3 -0.31 0.08 -0.02 -0.04 2.03 1.73 1gjqA1 PRO 116 HD2 -0.13 0.04 0.15 -0.04 3.68 3.70 1gjqA1 PRO 116 HD3 -0.17 0.32 0.25 -0.04 3.65 4.02 1gjqA1 PRO 117 HA 0.20 0.07 0.52 -0.51 4.44 4.72 1gjqA1 PRO 117 HB2 0.23 0.13 0.11 -0.04 2.28 2.72 1gjqA1 PRO 117 HB3 0.15 -0.03 0.09 -0.04 2.02 2.20 1gjqA1 PRO 117 HG2 0.30 0.06 -0.01 -0.04 2.03 2.34 1gjqA1 PRO 117 HG3 0.19 0.01 0.05 -0.04 2.03 2.24 1gjqA1 PRO 117 HD2 0.12 0.06 0.18 -0.04 3.68 4.00 1gjqA1 PRO 117 HD3 0.08 0.11 0.16 -0.04 3.65 3.96 1gjqA1 GLU 118 H 0.18 0.03 0.14 -0.55 8.60 8.40 1gjqA1 GLU 118 HA 0.16 0.17 0.65 -0.75 4.29 4.51 1gjqA1 GLU 118 HB2 0.08 -0.04 0.06 -0.04 2.09 2.15 1gjqA1 GLU 118 HB3 0.05 -0.08 0.07 -0.04 1.99 1.98 1gjqA1 GLU 118 HG2 0.15 0.05 -0.03 -0.04 2.34 2.48 1gjqA1 GLU 118 HG3 0.07 -0.02 0.01 -0.04 2.34 2.36 1gjqA1 TRP 119 H 0.13 0.19 -0.07 -0.55 7.97 7.67 1gjqA1 TRP 119 HA 0.01 0.05 0.52 -0.75 4.62 4.44 1gjqA1 TRP 119 HB2 0.02 0.08 -0.35 -0.04 3.23 2.93 1gjqA1 TRP 119 HB3 -0.05 0.03 0.06 -0.04 3.23 3.23 1gjqA1 TRP 119 HD1 -0.02 0.04 -0.42 -0.04 7.22 6.78 1gjqA1 TRP 119 HE1 0.02 0.53 -0.11 -0.04 10.20 10.60 1gjqA1 TRP 119 HE3 0.05 0.09 -0.08 -0.04 7.59 7.61 1gjqA1 TRP 119 HZ2 0.04 0.03 -0.06 -0.04 7.44 7.40 1gjqA1 TRP 119 HZ3 0.04 -0.03 -0.04 -0.04 7.13 7.05 1gjqA1 TRP 119 HH2 0.04 -0.02 -0.04 -0.04 7.19 7.13 1gjqA1 GLY 120 H -0.22 0.06 -0.02 -0.55 8.43 7.69 1gjqA1 GLY 120 HA2 -0.06 0.29 0.80 -0.51 4.01 4.54 1gjqA1 GLY 120 HA3 -0.10 -0.01 0.35 -0.51 4.01 3.74 1gjqA1 MET 121 H -0.10 0.16 0.12 -0.55 8.47 8.11 1gjqA1 MET 121 HA -0.09 0.11 0.35 -0.75 4.52 4.13 1gjqA1 MET 121 HB2 -0.07 0.02 0.10 -0.04 2.15 2.15 1gjqA1 MET 121 HB3 -0.07 0.02 0.09 -0.04 2.03 2.02 1gjqA1 MET 121 HG2 -0.06 0.05 -0.03 -0.04 2.63 2.55 1gjqA1 MET 121 HG3 -0.06 -0.02 -0.10 -0.04 2.56 2.34 1gjqA1 MET 121 HE3 -0.09 -0.03 -0.34 -0.04 2.10 1.60 1gjqA1 PRO 122 HA -0.08 0.12 0.42 -0.51 4.44 4.39 1gjqA1 PRO 122 HB2 -0.16 -0.00 0.05 -0.04 2.28 2.13 1gjqA1 PRO 122 HB3 -0.09 0.08 0.07 -0.04 2.02 2.03 1gjqA1 PRO 122 HG2 -0.08 0.07 0.04 -0.04 2.03 2.01 1gjqA1 PRO 122 HG3 -0.07 0.08 0.05 -0.04 2.03 2.04 1gjqA1 PRO 122 HD2 -0.15 -0.00 -0.03 -0.04 3.68 3.46 1gjqA1 PRO 122 HD3 -0.09 0.08 0.13 -0.04 3.65 3.72 1gjqA1 GLU 123 H -0.39 0.07 -0.28 -0.55 8.60 7.45 1gjqA1 GLU 123 HA -0.47 0.07 0.31 -0.75 4.29 3.45 1gjqA1 GLU 123 HB2 -1.34 0.03 0.02 -0.04 2.09 0.77 1gjqA1 GLU 123 HB3 -2.77 0.10 -0.04 -0.04 1.99 -0.76 1gjqA1 GLU 123 HG2 -0.85 0.12 0.00 -0.04 2.34 1.56 1gjqA1 GLU 123 HG3 -0.52 0.00 -0.02 -0.04 2.34 1.76 1gjqA1 MET 124 H -0.32 0.37 -0.17 -0.55 8.47 7.79 1gjqA1 MET 124 HA 0.23 0.20 0.48 -0.75 4.52 4.68 1gjqA1 MET 124 HB2 -0.05 -0.03 0.09 -0.04 2.15 2.11 1gjqA1 MET 124 HB3 0.04 -0.04 -0.08 -0.04 2.03 1.91 1gjqA1 MET 124 HG2 0.37 0.22 0.05 -0.04 2.63 3.24 1gjqA1 MET 124 HG3 0.16 0.05 -0.14 -0.04 2.56 2.60 1gjqA1 MET 124 HE3 0.18 0.01 -0.10 -0.04 2.10 2.15 1gjqA1 ARG 125 H -0.03 0.57 -0.05 -0.55 8.46 8.40 1gjqA1 ARG 125 HA 0.26 0.05 0.49 -0.75 4.34 4.39 1gjqA1 ARG 125 HB2 0.03 0.07 0.15 -0.04 1.90 2.11 1gjqA1 ARG 125 HB3 0.17 -0.03 0.06 -0.04 1.80 1.96 1gjqA1 ARG 125 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1gjqA1 ARG 125 HG3 -0.03 0.13 0.09 -0.04 1.67 1.82 1gjqA1 ARG 125 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1gjqA1 ARG 125 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.15 1gjqA1 GLU 126 H -0.01 0.35 -0.21 -0.55 8.60 8.18 1gjqA1 GLU 126 HA 0.04 0.02 0.42 -0.75 4.29 4.01 1gjqA1 GLU 126 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 1gjqA1 GLU 126 HB3 -0.08 0.09 0.16 -0.04 1.99 2.13 1gjqA1 GLU 126 HG2 -0.03 -0.08 -0.02 -0.04 2.34 2.18 1gjqA1 GLU 126 HG3 0.03 0.03 -0.14 -0.04 2.34 2.22 1gjqA1 SER 127 H 0.14 0.27 -0.35 -0.55 8.46 7.98 1gjqA1 SER 127 HA 0.15 0.07 0.52 -0.75 4.49 4.47 1gjqA1 SER 127 HB2 0.26 -0.11 0.10 -0.04 3.95 4.16 1gjqA1 SER 127 HB3 0.38 0.02 0.10 -0.04 3.93 4.39 1gjqA1 TRP 128 H 0.30 0.17 -0.39 -0.55 7.97 7.50 1gjqA1 TRP 128 HA 0.04 0.19 0.78 -0.75 4.62 4.88 1gjqA1 TRP 128 HB2 0.03 0.02 0.16 -0.04 3.23 3.39 1gjqA1 TRP 128 HB3 0.01 0.08 0.25 -0.04 3.23 3.53 1gjqA1 TRP 128 HD1 0.01 0.11 -0.01 -0.04 7.22 7.29 1gjqA1 TRP 128 HE1 -0.01 0.46 -0.17 -0.04 10.20 10.44 1gjqA1 TRP 128 HE3 -0.00 0.08 0.05 -0.04 7.59 7.68 1gjqA1 TRP 128 HZ2 -0.01 -0.08 -0.10 -0.04 7.44 7.21 1gjqA1 TRP 128 HZ3 -0.00 -0.03 -0.01 -0.04 7.13 7.05 1gjqA1 TRP 128 HH2 -0.00 -0.05 -0.03 -0.04 7.19 7.07 1gjqA1 LYS 129 H -0.04 0.67 0.43 -0.55 8.42 8.92 1gjqA1 LYS 129 HA -0.46 0.13 0.83 -0.75 4.32 4.07 1gjqA1 LYS 129 HB2 -0.07 -0.09 0.05 -0.04 1.87 1.72 1gjqA1 LYS 129 HB3 -0.13 -0.04 -0.11 -0.04 1.79 1.47 1gjqA1 LYS 129 HG2 -0.09 0.03 -0.14 -0.04 1.46 1.22 1gjqA1 LYS 129 HG3 -0.02 0.19 -0.39 -0.04 1.46 1.20 1gjqA1 LYS 129 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 1gjqA1 LYS 129 HD3 -0.03 -0.05 -0.08 -0.04 1.68 1.47 1gjqA1 LYS 129 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 1gjqA1 LYS 129 HE3 0.03 0.09 -0.08 -0.04 2.99 2.99 1gjqA1 VAL 130 H -0.42 0.23 0.08 -0.55 8.24 7.59 1gjqA1 VAL 130 HA -0.10 0.21 0.96 -0.75 4.13 4.45 1gjqA1 VAL 130 HB -0.23 -0.04 0.16 -0.04 2.12 1.96 1gjqA1 VAL 130 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 1gjqA1 VAL 130 HG23 -0.31 0.03 -0.03 -0.04 0.95 0.60 1gjqA1 LEU 131 H -0.04 0.37 -0.10 -0.55 8.37 8.06 1gjqA1 LEU 131 HA -0.05 0.08 0.64 -0.75 4.35 4.26 1gjqA1 LEU 131 HB2 0.00 0.03 -0.17 -0.04 1.64 1.46 1gjqA1 LEU 131 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.56 1gjqA1 LEU 131 HG -0.02 -0.04 -0.31 -0.04 1.64 1.24 1gjqA1 LEU 131 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.72 1gjqA1 LEU 131 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 1gjqA1 VAL 132 H -0.00 0.51 0.13 -0.55 8.24 8.33 1gjqA1 VAL 132 HA 0.01 0.11 0.75 -0.75 4.13 4.24 1gjqA1 VAL 132 HB 0.05 -0.05 0.10 -0.04 2.12 2.17 1gjqA1 VAL 132 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 1gjqA1 VAL 132 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1gjqA1 LYS 133 H 0.00 0.12 0.03 -0.55 8.42 8.02 1gjqA1 LYS 133 HA 0.01 0.16 0.45 -0.75 4.32 4.19 1gjqA1 LYS 133 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1gjqA1 LYS 133 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 1gjqA1 LYS 133 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 1gjqA1 LYS 133 HG3 -0.02 0.06 -0.00 -0.04 1.46 1.45 1gjqA1 LYS 133 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1gjqA1 LYS 133 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1gjqA1 LYS 133 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1gjqA1 LYS 133 HE3 -0.03 0.06 0.01 -0.04 2.99 2.98 1gjqA1 PRO 134 HA 0.06 0.13 0.42 -0.51 4.44 4.54 1gjqA1 PRO 134 HB2 0.03 -0.03 0.06 -0.04 2.28 2.30 1gjqA1 PRO 134 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1gjqA1 PRO 134 HG2 0.03 -0.01 0.03 -0.04 2.03 2.03 1gjqA1 PRO 134 HG3 0.01 0.16 0.03 -0.04 2.03 2.20 1gjqA1 PRO 134 HD2 0.04 0.05 0.20 -0.04 3.68 3.92 1gjqA1 PRO 134 HD3 0.04 0.20 0.22 -0.04 3.65 4.07 1gjqA1 GLU 135 H 0.03 0.05 -0.25 -0.55 8.60 7.88 1gjqA1 GLU 135 HA 0.04 0.14 0.43 -0.75 4.29 4.14 1gjqA1 GLU 135 HB2 0.03 0.03 0.03 -0.04 2.09 2.14 1gjqA1 GLU 135 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 1gjqA1 GLU 135 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.23 1gjqA1 GLU 135 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 1gjqA1 ASP 136 H 0.04 0.18 -0.31 -0.55 8.40 7.76 1gjqA1 ASP 136 HA 0.03 0.11 0.54 -0.75 4.63 4.56 1gjqA1 ASP 136 HB2 0.03 0.03 0.05 -0.04 2.71 2.77 1gjqA1 ASP 136 HB3 0.03 -0.01 0.12 -0.04 2.70 2.79 1gjqA1 ARG 137 H 0.06 0.19 -0.48 -0.55 8.46 7.68 1gjqA1 ARG 137 HA 0.08 0.03 0.54 -0.75 4.34 4.23 1gjqA1 ARG 137 HB2 0.10 0.21 0.08 -0.04 1.90 2.25 1gjqA1 ARG 137 HB3 0.13 -0.02 0.00 -0.04 1.80 1.87 1gjqA1 ARG 137 HG2 0.11 -0.07 -0.06 -0.04 1.67 1.60 1gjqA1 ARG 137 HG3 0.08 0.13 -0.29 -0.04 1.67 1.55 1gjqA1 ARG 137 HD2 0.16 -0.00 -0.02 -0.04 3.22 3.32 1gjqA1 ARG 137 HD3 0.25 -0.10 -0.04 -0.04 3.22 3.29 1gjqA1 PRO 138 HA 0.09 0.03 0.39 -0.51 4.44 4.44 1gjqA1 PRO 138 HB2 0.29 -0.01 -0.08 -0.04 2.28 2.44 1gjqA1 PRO 138 HB3 0.10 0.05 0.12 -0.04 2.02 2.26 1gjqA1 PRO 138 HG2 0.13 -0.04 -0.13 -0.04 2.03 1.95 1gjqA1 PRO 138 HG3 0.08 0.04 0.07 -0.04 2.03 2.19 1gjqA1 PRO 138 HD2 0.14 0.02 0.11 -0.04 3.68 3.90 1gjqA1 PRO 138 HD3 0.09 0.16 0.20 -0.04 3.65 4.06 1gjqA1 LYS 139 H 0.08 0.05 0.18 -0.55 8.42 8.16 1gjqA1 LYS 139 HA 0.21 0.23 0.83 -0.75 4.32 4.83 1gjqA1 LYS 139 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 1gjqA1 LYS 139 HB3 0.06 -0.03 0.10 -0.04 1.79 1.88 1gjqA1 LYS 139 HG2 0.08 0.05 -0.02 -0.04 1.46 1.53 1gjqA1 LYS 139 HG3 0.07 0.08 -0.11 -0.04 1.46 1.46 1gjqA1 LYS 139 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 1gjqA1 LYS 139 HD3 0.04 -0.04 0.01 -0.04 1.68 1.64 1gjqA1 LYS 139 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1gjqA1 LYS 139 HE3 0.04 0.08 -0.01 -0.04 2.99 3.06 1gjqA1 LYS 140 H -0.02 0.12 0.09 -0.55 8.42 8.05 1gjqA1 LYS 140 HA -0.74 0.15 0.60 -0.75 4.32 3.57 1gjqA1 LYS 140 HB2 -0.33 -0.02 0.10 -0.04 1.87 1.58 1gjqA1 LYS 140 HB3 -0.18 0.05 -0.12 -0.04 1.79 1.50 1gjqA1 LYS 140 HG2 -0.09 -0.12 -0.09 -0.04 1.46 1.12 1gjqA1 LYS 140 HG3 -0.17 0.09 -0.40 -0.04 1.46 0.94 1gjqA1 LYS 140 HD2 -0.13 0.04 -0.05 -0.04 1.69 1.51 1gjqA1 LYS 140 HD3 -0.09 -0.02 -0.06 -0.04 1.68 1.47 1gjqA1 LYS 140 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1gjqA1 LYS 140 HE3 -0.08 0.06 -0.09 -0.04 2.99 2.84 1gjqA1 GLN 141 H -0.85 0.13 0.11 -0.55 8.47 7.32 1gjqA1 GLN 141 HA -0.56 0.10 0.66 -0.75 4.36 3.80 1gjqA1 GLN 141 HB2 -1.01 -0.03 0.13 -0.04 2.15 1.20 1gjqA1 GLN 141 HB3 -0.41 0.00 0.23 -0.04 2.02 1.81 1gjqA1 GLN 141 HG2 -0.13 -0.08 -0.02 -0.04 2.40 2.13 1gjqA1 GLN 141 HG3 -0.12 0.04 0.06 -0.04 2.39 2.33 1gjqA1 GLN 141 HE21 -0.00 0.32 0.07 -0.04 6.97 7.32 1gjqA1 GLN 141 HE22 -0.01 -0.16 -0.09 -0.04 7.69 7.39 1gjqA1 LEU 142 H -0.05 0.85 0.28 -0.55 8.37 8.91 1gjqA1 LEU 142 HA -0.07 0.10 0.68 -0.75 4.35 4.30 1gjqA1 LEU 142 HB2 0.02 0.04 0.06 -0.04 1.64 1.71 1gjqA1 LEU 142 HB3 -0.01 -0.07 0.20 -0.04 1.64 1.72 1gjqA1 LEU 142 HG 0.01 0.15 0.05 -0.04 1.64 1.81 1gjqA1 LEU 142 HD13 0.02 -0.04 0.07 -0.04 0.93 0.94 1gjqA1 LEU 142 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.64 1gjqA1 ASN 143 H -0.07 0.24 -0.48 -0.55 8.53 7.68 1gjqA1 ASN 143 HA -0.01 0.12 0.58 -0.75 4.76 4.69 1gjqA1 ASN 143 HB2 0.02 -0.18 0.14 -0.04 2.88 2.81 1gjqA1 ASN 143 HB3 0.02 0.41 -0.06 -0.04 2.79 3.12 1gjqA1 ASN 143 HD21 0.09 0.33 -0.09 -0.04 7.03 7.32 1gjqA1 ASN 143 HD22 0.05 0.44 -0.46 -0.04 7.74 7.73 1gjqA1 ASP 144 H -0.00 0.18 0.11 -0.55 8.40 8.14 1gjqA1 ASP 144 HA -0.02 0.23 0.73 -0.75 4.63 4.81 1gjqA1 ASP 144 HB2 0.00 -0.00 0.09 -0.04 2.71 2.75 1gjqA1 ASP 144 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.82 1gjqA1 LEU 145 H 0.01 0.11 -0.33 -0.55 8.37 7.62 1gjqA1 LEU 145 HA 0.03 0.05 0.49 -0.75 4.35 4.17 1gjqA1 LEU 145 HB2 0.04 0.09 0.01 -0.04 1.64 1.74 1gjqA1 LEU 145 HB3 0.05 -0.04 -0.12 -0.04 1.64 1.49 1gjqA1 LEU 145 HG 0.03 -0.02 -0.00 -0.04 1.64 1.61 1gjqA1 LEU 145 HD13 0.05 0.04 -0.03 -0.04 0.93 0.95 1gjqA1 LEU 145 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1gjqA1 ASP 146 H 0.04 0.12 0.08 -0.55 8.40 8.09 1gjqA1 ASP 146 HA 0.03 0.18 0.62 -0.75 4.63 4.71 1gjqA1 ASP 146 HB2 0.03 0.10 0.13 -0.04 2.71 2.93 1gjqA1 ASP 146 HB3 0.04 -0.10 0.22 -0.04 2.70 2.83 1gjqA1 LEU 147 H 0.06 0.47 -0.12 -0.55 8.37 8.24 1gjqA1 LEU 147 HA 0.06 -0.00 0.25 -0.75 4.35 3.91 1gjqA1 LEU 147 HB2 0.12 0.04 0.09 -0.04 1.64 1.84 1gjqA1 LEU 147 HB3 0.10 0.05 0.03 -0.04 1.64 1.78 1gjqA1 LEU 147 HG 0.09 0.11 0.01 -0.04 1.64 1.81 1gjqA1 LEU 147 HD13 0.29 0.03 -0.06 -0.04 0.93 1.16 1gjqA1 LEU 147 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 1gjqA1 PRO 148 HA 0.12 0.09 0.44 -0.51 4.44 4.58 1gjqA1 PRO 148 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 1gjqA1 PRO 148 HB3 0.16 0.04 0.11 -0.04 2.02 2.30 1gjqA1 PRO 148 HG2 0.07 0.07 0.05 -0.04 2.03 2.18 1gjqA1 PRO 148 HG3 0.15 0.11 0.04 -0.04 2.03 2.30 1gjqA1 PRO 148 HD2 0.05 0.03 -0.05 -0.04 3.68 3.67 1gjqA1 PRO 148 HD3 0.09 0.14 0.10 -0.04 3.65 3.94 1gjqA1 ASN 149 H 0.03 0.36 -0.25 -0.55 8.53 8.12 1gjqA1 ASN 149 HA -0.07 0.08 0.83 -0.75 4.76 4.85 1gjqA1 ASN 149 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 1gjqA1 ASN 149 HB3 0.05 0.01 0.17 -0.04 2.79 2.99 1gjqA1 ASN 149 HD21 0.16 0.06 -0.00 -0.04 7.03 7.21 1gjqA1 ASN 149 HD22 0.11 -0.04 0.09 -0.04 7.74 7.86 1gjqA1 LEU 150 H -0.02 0.41 -0.24 -0.55 8.37 7.98 1gjqA1 LEU 150 HA 0.09 0.05 0.69 -0.75 4.35 4.42 1gjqA1 LEU 150 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 1gjqA1 LEU 150 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1gjqA1 LEU 150 HG 0.06 0.02 -0.09 -0.04 1.64 1.60 1gjqA1 LEU 150 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 1gjqA1 LEU 150 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 1gjqA1 PHE 151 H 0.18 0.55 0.32 -0.55 8.34 8.84 1gjqA1 PHE 151 HA -0.13 0.26 0.86 -0.75 4.62 4.85 1gjqA1 PHE 151 HB2 -0.28 0.01 0.09 -0.04 3.15 2.93 1gjqA1 PHE 151 HB3 -0.23 -0.01 -0.17 -0.04 3.06 2.61 1gjqA1 PHE 151 HD2 -0.47 0.02 -0.20 -0.04 7.28 6.58 1gjqA1 PHE 151 HE2 -0.62 -0.01 -0.14 -0.04 7.38 6.57 1gjqA1 PHE 151 HZ -0.89 -0.09 -0.36 -0.04 7.32 5.95 1gjqA1 SER 152 H 0.08 0.51 0.14 -0.55 8.46 8.65 1gjqA1 SER 152 HA 0.09 0.22 0.89 -0.75 4.49 4.93 1gjqA1 SER 152 HB2 0.05 -0.00 -0.05 -0.04 3.95 3.91 1gjqA1 SER 152 HB3 0.13 -0.02 0.16 -0.04 3.93 4.17 1gjqA1 VAL 153 H 0.10 0.68 0.18 -0.55 8.24 8.64 1gjqA1 VAL 153 HA 0.07 0.37 0.98 -0.75 4.13 4.80 1gjqA1 VAL 153 HB 0.08 -0.06 0.00 -0.04 2.12 2.10 1gjqA1 VAL 153 HG13 0.04 0.05 -0.27 -0.04 0.97 0.75 1gjqA1 VAL 153 HG23 0.12 -0.01 -0.19 -0.04 0.95 0.83 1gjqA1 THR 154 H 0.02 0.65 0.22 -0.55 8.28 8.62 1gjqA1 THR 154 HA 0.00 0.07 0.57 -0.75 4.39 4.28 1gjqA1 THR 154 HB -0.09 -0.22 0.23 -0.04 4.32 4.20 1gjqA1 THR 154 HG23 -0.10 0.07 -0.04 -0.04 1.22 1.10 1gjqA1 LEU 155 H -0.01 0.65 0.19 -0.55 8.37 8.66 1gjqA1 LEU 155 HA -0.00 0.25 0.56 -0.75 4.35 4.41 1gjqA1 LEU 155 HB2 0.02 -0.12 0.06 -0.04 1.64 1.56 1gjqA1 LEU 155 HB3 0.03 0.09 0.09 -0.04 1.64 1.81 1gjqA1 LEU 155 HG 0.03 -0.04 -0.37 -0.04 1.64 1.22 1gjqA1 LEU 155 HD13 0.04 0.03 -0.22 -0.04 0.93 0.74 1gjqA1 LEU 155 HD23 0.04 -0.01 -0.33 -0.04 0.89 0.55 1gjqA1 ARG 156 H -0.09 0.40 -0.17 -0.55 8.46 8.05 1gjqA1 ARG 156 HA -0.15 -0.09 0.39 -0.75 4.34 3.74 1gjqA1 ARG 156 HB2 -0.22 0.14 0.15 -0.04 1.90 1.93 1gjqA1 ARG 156 HB3 -0.00 -0.10 0.20 -0.04 1.80 1.85 1gjqA1 ARG 156 HG2 -0.18 -0.06 -0.12 -0.04 1.67 1.26 1gjqA1 ARG 156 HG3 -0.20 0.04 0.01 -0.04 1.67 1.48 1gjqA1 ARG 156 HD2 -0.25 0.04 -0.01 -0.04 3.22 2.96 1gjqA1 ARG 156 HD3 0.19 -0.03 -0.01 -0.04 3.22 3.33 1gjqA1 ASP 157 H 0.05 0.19 0.02 -0.55 8.40 8.12 1gjqA1 ASP 157 HA 0.02 0.06 0.40 -0.75 4.63 4.35 1gjqA1 ASP 157 HB2 0.13 0.01 0.04 -0.04 2.71 2.85 1gjqA1 ASP 157 HB3 0.19 0.03 0.10 -0.04 2.70 2.98 1gjqA1 ALA 158 H 0.04 0.27 -0.39 -0.55 8.40 7.78 1gjqA1 ALA 158 HA 0.10 0.09 0.47 -0.75 4.34 4.25 1gjqA1 ALA 158 HB3 0.05 0.02 0.04 -0.04 1.41 1.49 1gjqA1 GLY 159 H 0.00 0.40 -0.09 -0.55 8.43 8.19 1gjqA1 GLY 159 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1gjqA1 GLY 159 HA3 0.13 0.05 0.37 -0.51 4.01 4.05 1gjqA1 GLN 160 H 0.01 0.31 0.02 -0.55 8.47 8.26 1gjqA1 GLN 160 HA 0.03 0.13 0.87 -0.75 4.36 4.64 1gjqA1 GLN 160 HB2 0.03 -0.04 -0.10 -0.04 2.15 2.00 1gjqA1 GLN 160 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 1gjqA1 GLN 160 HG2 0.04 -0.04 -0.24 -0.04 2.40 2.12 1gjqA1 GLN 160 HG3 0.05 0.17 -0.64 -0.04 2.39 1.93 1gjqA1 GLN 160 HE21 0.04 -0.04 -0.09 -0.04 6.97 6.84 1gjqA1 GLN 160 HE22 0.04 -0.02 -0.14 -0.04 7.69 7.53 1gjqA1 ILE 161 H 0.03 0.54 0.29 -0.55 8.25 8.56 1gjqA1 ILE 161 HA 0.02 0.14 0.83 -0.75 4.18 4.42 1gjqA1 ILE 161 HB 0.04 0.02 -0.09 -0.04 1.89 1.82 1gjqA1 ILE 161 HG12 0.02 0.01 -0.18 -0.04 1.49 1.29 1gjqA1 ILE 161 HG13 0.03 -0.08 -0.11 -0.04 1.21 1.01 1gjqA1 ILE 161 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 1gjqA1 ILE 161 HD13 0.03 -0.00 -0.28 -0.04 0.88 0.58 1gjqA1 ALA 162 H 0.05 0.71 0.26 -0.55 8.40 8.87 1gjqA1 ALA 162 HA 0.05 0.27 1.03 -0.75 4.34 4.93 1gjqA1 ALA 162 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.30 1gjqA1 LEU 163 H 0.06 0.63 0.29 -0.55 8.37 8.80 1gjqA1 LEU 163 HA 0.08 0.40 1.01 -0.75 4.35 5.09 1gjqA1 LEU 163 HB2 0.06 -0.08 0.23 -0.04 1.64 1.81 1gjqA1 LEU 163 HB3 0.06 -0.03 0.03 -0.04 1.64 1.67 1gjqA1 LEU 163 HG 0.05 -0.00 -0.15 -0.04 1.64 1.49 1gjqA1 LEU 163 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 1gjqA1 LEU 163 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 1gjqA1 VAL 164 H 0.12 0.57 0.25 -0.55 8.24 8.63 1gjqA1 VAL 164 HA 0.12 0.20 0.97 -0.75 4.13 4.66 1gjqA1 VAL 164 HB 0.15 -0.04 -0.04 -0.04 2.12 2.14 1gjqA1 VAL 164 HG13 0.29 0.03 -0.42 -0.04 0.97 0.83 1gjqA1 VAL 164 HG23 0.13 0.02 -0.32 -0.04 0.95 0.75 1gjqA1 ASP 165 H 0.12 0.57 0.21 -0.55 8.40 8.75 1gjqA1 ASP 165 HA 0.12 0.04 0.52 -0.75 4.63 4.56 1gjqA1 ASP 165 HB2 0.08 0.11 0.11 -0.04 2.71 2.98 1gjqA1 ASP 165 HB3 0.10 -0.11 0.17 -0.04 2.70 2.83 1gjqA1 GLY 166 H 0.17 0.32 0.23 -0.55 8.43 8.61 1gjqA1 GLY 166 HA2 0.22 0.08 0.32 -0.51 4.01 4.12 1gjqA1 GLY 166 HA3 0.26 0.11 0.44 -0.51 4.01 4.31 1gjqA1 ASP 167 H 0.14 0.01 -0.09 -0.55 8.40 7.92 1gjqA1 ASP 167 HA 0.14 0.16 0.48 -0.75 4.63 4.66 1gjqA1 ASP 167 HB2 0.08 -0.06 0.11 -0.04 2.71 2.79 1gjqA1 ASP 167 HB3 0.06 0.08 -0.02 -0.04 2.70 2.79 1gjqA1 SER 168 H 0.10 -0.03 -0.10 -0.55 8.46 7.88 1gjqA1 SER 168 HA 0.04 0.18 0.48 -0.75 4.49 4.44 1gjqA1 SER 168 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 1gjqA1 SER 168 HB3 0.05 -0.04 0.06 -0.04 3.93 3.96 1gjqA1 LYS 169 H 0.15 0.33 -0.25 -0.55 8.42 8.09 1gjqA1 LYS 169 HA 0.16 0.09 0.15 -0.75 4.32 3.96 1gjqA1 LYS 169 HB2 -0.04 0.22 -0.08 -0.04 1.87 1.93 1gjqA1 LYS 169 HB3 -0.09 -0.04 0.17 -0.04 1.79 1.79 1gjqA1 LYS 169 HG2 -0.26 -0.07 -0.13 -0.04 1.46 0.96 1gjqA1 LYS 169 HG3 -0.36 -0.03 -0.10 -0.04 1.46 0.94 1gjqA1 LYS 169 HD2 0.09 0.03 -0.38 -0.04 1.69 1.39 1gjqA1 LYS 169 HD3 -0.04 0.05 -0.24 -0.04 1.68 1.40 1gjqA1 LYS 169 HE2 -0.17 -0.09 -0.13 -0.04 2.99 2.56 1gjqA1 LYS 169 HE3 -0.22 -0.07 -0.08 -0.04 2.99 2.58 1gjqA1 LYS 170 H 0.09 -0.02 -0.13 -0.55 8.42 7.80 1gjqA1 LYS 170 HA 0.04 0.26 0.88 -0.75 4.32 4.74 1gjqA1 LYS 170 HB2 0.05 -0.11 -0.08 -0.04 1.87 1.69 1gjqA1 LYS 170 HB3 0.04 0.10 -0.07 -0.04 1.79 1.82 1gjqA1 LYS 170 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 1gjqA1 LYS 170 HG3 0.02 0.11 -0.37 -0.04 1.46 1.18 1gjqA1 LYS 170 HD2 0.03 -0.09 -0.07 -0.04 1.69 1.52 1gjqA1 LYS 170 HD3 0.02 0.01 -0.04 -0.04 1.68 1.64 1gjqA1 LYS 170 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1gjqA1 LYS 170 HE3 0.01 0.11 -0.03 -0.04 2.99 3.05 1gjqA1 ILE 171 H 0.05 0.20 0.09 -0.55 8.25 8.04 1gjqA1 ILE 171 HA 0.07 0.10 0.57 -0.75 4.18 4.17 1gjqA1 ILE 171 HB 0.04 0.01 0.08 -0.04 1.89 1.98 1gjqA1 ILE 171 HG12 0.07 0.01 -0.19 -0.04 1.49 1.34 1gjqA1 ILE 171 HG13 0.05 0.02 -0.09 -0.04 1.21 1.15 1gjqA1 ILE 171 HG23 0.05 0.00 -0.27 -0.04 0.93 0.67 1gjqA1 ILE 171 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 1gjqA1 VAL 172 H 0.07 0.67 0.43 -0.55 8.24 8.85 1gjqA1 VAL 172 HA 0.05 0.10 0.66 -0.75 4.13 4.18 1gjqA1 VAL 172 HB 0.06 0.05 0.12 -0.04 2.12 2.31 1gjqA1 VAL 172 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1gjqA1 VAL 172 HG23 0.06 -0.02 0.00 -0.04 0.95 0.96 1gjqA1 LYS 173 H 0.05 0.21 0.18 -0.55 8.42 8.31 1gjqA1 LYS 173 HA 0.04 0.12 0.58 -0.75 4.32 4.30 1gjqA1 LYS 173 HB2 0.04 0.09 -0.29 -0.04 1.87 1.68 1gjqA1 LYS 173 HB3 0.05 -0.09 -0.05 -0.04 1.79 1.65 1gjqA1 LYS 173 HG2 0.04 0.12 -0.12 -0.04 1.46 1.46 1gjqA1 LYS 173 HG3 0.04 0.06 -0.27 -0.04 1.46 1.25 1gjqA1 LYS 173 HD2 0.03 -0.02 0.10 -0.04 1.69 1.75 1gjqA1 LYS 173 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1gjqA1 LYS 173 HE2 0.03 0.06 0.01 -0.04 2.99 3.05 1gjqA1 LYS 173 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91 1gjqA1 VAL 174 H 0.04 0.25 0.13 -0.55 8.24 8.10 1gjqA1 VAL 174 HA 0.04 0.26 0.99 -0.75 4.13 4.66 1gjqA1 VAL 174 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1gjqA1 VAL 174 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1gjqA1 VAL 174 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.79 1gjqA1 ILE 175 H 0.04 0.55 0.22 -0.55 8.25 8.51 1gjqA1 ILE 175 HA 0.03 0.16 0.95 -0.75 4.18 4.57 1gjqA1 ILE 175 HB 0.03 -0.06 -0.08 -0.04 1.89 1.74 1gjqA1 ILE 175 HG12 0.04 0.08 -0.13 -0.04 1.49 1.43 1gjqA1 ILE 175 HG13 0.04 -0.12 -0.53 -0.04 1.21 0.55 1gjqA1 ILE 175 HG23 0.03 0.03 -0.23 -0.04 0.93 0.72 1gjqA1 ILE 175 HD13 0.04 0.02 -0.23 -0.04 0.88 0.67 1gjqA1 ASP 176 H 0.03 0.12 0.12 -0.55 8.40 8.13 1gjqA1 ASP 176 HA 0.04 0.14 0.55 -0.75 4.63 4.60 1gjqA1 ASP 176 HB2 0.03 -0.07 0.17 -0.04 2.71 2.80 1gjqA1 ASP 176 HB3 0.04 0.12 0.06 -0.04 2.70 2.87 1gjqA1 THR 177 H 0.04 0.67 0.36 -0.55 8.28 8.79 1gjqA1 THR 177 HA 0.03 0.13 0.69 -0.75 4.39 4.49 1gjqA1 THR 177 HB 0.01 -0.23 0.01 -0.04 4.32 4.07 1gjqA1 THR 177 HG23 0.02 0.02 -0.34 -0.04 1.22 0.87 1gjqA1 GLY 178 H 0.02 0.05 -0.06 -0.55 8.43 7.89 1gjqA1 GLY 178 HA2 0.06 0.16 0.59 -0.51 4.01 4.30 1gjqA1 GLY 178 HA3 0.03 -0.03 0.26 -0.51 4.01 3.76 1gjqA1 TYR 179 H 0.16 0.10 0.12 -0.55 8.29 8.12 1gjqA1 TYR 179 HA 0.02 0.10 0.53 -0.75 4.56 4.46 1gjqA1 TYR 179 HB2 0.02 0.06 0.12 -0.04 3.06 3.21 1gjqA1 TYR 179 HB3 0.01 -0.06 0.12 -0.04 2.98 3.02 1gjqA1 TYR 179 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 1gjqA1 TYR 179 HE2 0.06 0.14 0.04 -0.04 6.85 7.05 1gjqA1 ALA 180 H -0.51 0.30 0.24 -0.55 8.40 7.88 1gjqA1 ALA 180 HA -0.30 0.07 0.44 -0.75 4.34 3.79 1gjqA1 ALA 180 HB3 -0.43 0.02 -0.03 -0.04 1.41 0.93 1gjqA1 VAL 181 H -0.10 0.11 -0.06 -0.55 8.24 7.64 1gjqA1 VAL 181 HA -0.03 0.10 0.38 -0.75 4.13 3.82 1gjqA1 VAL 181 HB -0.04 -0.06 -0.02 -0.04 2.12 1.96 1gjqA1 VAL 181 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.66 1gjqA1 VAL 181 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.63 1gjqA1 HIS 182 H 0.05 0.48 0.35 -0.55 8.41 8.74 1gjqA1 HIS 182 HA -0.03 0.11 0.90 -0.75 4.63 4.85 1gjqA1 HIS 182 HB2 -0.07 0.03 0.18 -0.04 3.26 3.36 1gjqA1 HIS 182 HB3 -0.06 0.16 0.18 -0.04 3.20 3.44 1gjqA1 HIS 182 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.93 1gjqA1 HIS 182 HE1 0.07 -0.02 0.04 -0.04 7.75 7.78 1gjqA1 ILE 183 H -0.02 0.19 0.22 -0.55 8.25 8.09 1gjqA1 ILE 183 HA -0.13 0.18 0.81 -0.75 4.18 4.28 1gjqA1 ILE 183 HB -0.45 0.06 0.12 -0.04 1.89 1.58 1gjqA1 ILE 183 HG12 -0.04 0.21 0.13 -0.04 1.49 1.75 1gjqA1 ILE 183 HG13 -0.16 -0.08 -0.12 -0.04 1.21 0.81 1gjqA1 ILE 183 HG23 0.14 -0.00 -0.10 -0.04 0.93 0.93 1gjqA1 ILE 183 HD13 -0.11 -0.09 0.09 -0.04 0.88 0.73 1gjqA1 SER 184 H -1.60 0.26 0.19 -0.55 8.46 6.76 1gjqA1 SER 184 HA -0.26 0.27 0.98 -0.75 4.49 4.73 1gjqA1 SER 184 HB2 -0.48 -0.03 0.07 -0.04 3.95 3.48 1gjqA1 SER 184 HB3 -0.17 -0.00 -0.02 -0.04 3.93 3.70 1gjqA1 ARG 185 H -0.17 0.78 0.35 -0.55 8.46 8.87 1gjqA1 ARG 185 HA -0.16 0.14 0.72 -0.75 4.34 4.29 1gjqA1 ARG 185 HB2 -0.12 -0.05 -0.07 -0.04 1.90 1.62 1gjqA1 ARG 185 HB3 -0.08 0.03 0.01 -0.04 1.80 1.72 1gjqA1 ARG 185 HG2 -0.20 -0.08 -0.27 -0.04 1.67 1.08 1gjqA1 ARG 185 HG3 -0.11 0.24 0.06 -0.04 1.67 1.81 1gjqA1 ARG 185 HD2 -0.05 -0.02 0.16 -0.04 3.22 3.27 1gjqA1 ARG 185 HD3 -0.13 0.07 0.28 -0.04 3.22 3.39 1gjqA1 MET 186 H -0.05 0.22 0.10 -0.55 8.47 8.20 1gjqA1 MET 186 HA -0.03 0.23 1.04 -0.75 4.52 5.01 1gjqA1 MET 186 HB2 -0.04 0.00 0.04 -0.04 2.15 2.11 1gjqA1 MET 186 HB3 -0.04 0.06 0.04 -0.04 2.03 2.05 1gjqA1 MET 186 HG2 -0.02 -0.05 -0.14 -0.04 2.63 2.38 1gjqA1 MET 186 HG3 -0.01 0.05 0.01 -0.04 2.56 2.57 1gjqA1 MET 186 HE3 -0.02 -0.01 -0.34 -0.04 2.10 1.69 1gjqA1 SER 187 H -0.00 0.43 0.26 -0.55 8.46 8.60 1gjqA1 SER 187 HA -0.00 0.13 0.57 -0.75 4.49 4.43 1gjqA1 SER 187 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 1gjqA1 SER 187 HB3 0.07 0.16 0.12 -0.04 3.93 4.24 1gjqA1 ALA 188 H -0.01 0.11 0.21 -0.55 8.40 8.16 1gjqA1 ALA 188 HA -0.06 0.25 0.39 -0.75 4.34 4.16 1gjqA1 ALA 188 HB3 -0.00 0.01 0.17 -0.04 1.41 1.54 1gjqA1 SER 189 H -0.03 -0.06 -0.25 -0.55 8.46 7.57 1gjqA1 SER 189 HA -0.01 0.19 0.52 -0.75 4.49 4.43 1gjqA1 SER 189 HB2 -0.10 0.09 0.02 -0.04 3.95 3.92 1gjqA1 SER 189 HB3 -0.05 0.02 0.01 -0.04 3.93 3.87 1gjqA1 GLY 190 H -0.06 0.14 -0.25 -0.55 8.43 7.71 1gjqA1 GLY 190 HA2 -0.03 0.10 0.20 -0.51 4.01 3.77 1gjqA1 GLY 190 HA3 0.02 0.17 0.56 -0.51 4.01 4.26 1gjqA1 ARG 191 H -0.24 -0.09 -0.15 -0.55 8.46 7.42 1gjqA1 ARG 191 HA -0.49 0.18 0.59 -0.75 4.34 3.87 1gjqA1 ARG 191 HB2 -1.22 0.08 -0.11 -0.04 1.90 0.62 1gjqA1 ARG 191 HB3 -0.84 -0.06 0.02 -0.04 1.80 0.88 1gjqA1 ARG 191 HG2 -1.60 -0.05 -0.25 -0.04 1.67 -0.27 1gjqA1 ARG 191 HG3 -2.11 -0.04 -0.05 -0.04 1.67 -0.58 1gjqA1 ARG 191 HD2 -2.19 0.05 -0.12 -0.04 3.22 0.93 1gjqA1 ARG 191 HD3 -1.10 0.01 -0.09 -0.04 3.22 2.01 1gjqA1 TYR 192 H -0.13 -0.08 0.09 -0.55 8.29 7.62 1gjqA1 TYR 192 HA -0.10 0.38 1.13 -0.75 4.56 5.21 1gjqA1 TYR 192 HB2 -0.10 -0.11 0.08 -0.04 3.06 2.88 1gjqA1 TYR 192 HB3 -0.07 0.10 -0.11 -0.04 2.98 2.85 1gjqA1 TYR 192 HD2 -0.12 -0.04 -0.18 -0.04 7.15 6.77 1gjqA1 TYR 192 HE2 -0.13 0.02 -0.06 -0.04 6.85 6.65 1gjqA1 LEU 193 H 0.08 0.69 0.34 -0.55 8.37 8.93 1gjqA1 LEU 193 HA -0.00 0.17 0.85 -0.75 4.35 4.61 1gjqA1 LEU 193 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1gjqA1 LEU 193 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 1gjqA1 LEU 193 HG 0.01 -0.01 -0.11 -0.04 1.64 1.48 1gjqA1 LEU 193 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1gjqA1 LEU 193 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 1gjqA1 LEU 194 H -0.04 0.92 0.35 -0.55 8.37 9.06 1gjqA1 LEU 194 HA -0.02 0.25 0.99 -0.75 4.35 4.82 1gjqA1 LEU 194 HB2 -0.06 0.00 -0.00 -0.04 1.64 1.54 1gjqA1 LEU 194 HB3 -0.06 0.01 -0.11 -0.04 1.64 1.45 1gjqA1 LEU 194 HG -0.01 -0.07 -0.41 -0.04 1.64 1.11 1gjqA1 LEU 194 HD13 -0.04 -0.00 -0.28 -0.04 0.93 0.56 1gjqA1 LEU 194 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.66 1gjqA1 VAL 195 H -0.03 0.61 0.31 -0.55 8.24 8.58 1gjqA1 VAL 195 HA -0.09 0.30 0.92 -0.75 4.13 4.50 1gjqA1 VAL 195 HB -0.03 0.00 -0.04 -0.04 2.12 2.01 1gjqA1 VAL 195 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1gjqA1 VAL 195 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 1gjqA1 ILE 196 H -0.06 0.39 0.19 -0.55 8.25 8.22 1gjqA1 ILE 196 HA -0.03 0.28 0.87 -0.75 4.18 4.55 1gjqA1 ILE 196 HB -0.06 -0.02 -0.28 -0.04 1.89 1.49 1gjqA1 ILE 196 HG12 -0.05 0.22 -0.38 -0.04 1.49 1.24 1gjqA1 ILE 196 HG13 -0.04 -0.00 -0.42 -0.04 1.21 0.71 1gjqA1 ILE 196 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1gjqA1 ILE 196 HD13 -0.06 -0.02 -0.28 -0.04 0.88 0.48 1gjqA1 GLY 197 H -0.02 0.61 0.13 -0.55 8.43 8.60 1gjqA1 GLY 197 HA2 -0.01 0.14 0.35 -0.51 4.01 3.98 1gjqA1 GLY 197 HA3 0.00 -0.08 0.14 -0.51 4.01 3.57 1gjqA1 ARG 198 H 0.01 0.66 0.21 -0.55 8.46 8.78 1gjqA1 ARG 198 HA -0.06 0.35 0.65 -0.75 4.34 4.52 1gjqA1 ARG 198 HB2 0.01 -0.04 0.24 -0.04 1.90 2.07 1gjqA1 ARG 198 HB3 0.06 0.08 0.23 -0.04 1.80 2.12 1gjqA1 ARG 198 HG2 0.02 0.16 0.10 -0.04 1.67 1.90 1gjqA1 ARG 198 HG3 0.14 -0.06 -0.09 -0.04 1.67 1.62 1gjqA1 ARG 198 HD2 0.21 -0.05 -0.04 -0.04 3.22 3.30 1gjqA1 ARG 198 HD3 0.15 -0.02 -0.01 -0.04 3.22 3.29 1gjqA1 ASP 199 H 0.03 0.04 -0.36 -0.55 8.40 7.56 1gjqA1 ASP 199 HA -0.01 0.37 0.66 -0.75 4.63 4.90 1gjqA1 ASP 199 HB2 -0.01 0.09 0.17 -0.04 2.71 2.91 1gjqA1 ASP 199 HB3 0.08 0.02 0.09 -0.04 2.70 2.86 1gjqA1 ALA 200 H -0.05 0.33 -0.71 -0.55 8.40 7.43 1gjqA1 ALA 200 HA -0.07 0.10 0.02 -0.75 4.34 3.64 1gjqA1 ALA 200 HB3 -0.17 0.08 -0.40 -0.04 1.41 0.87 1gjqA1 ARG 201 H -0.03 -0.05 -0.36 -0.55 8.46 7.47 1gjqA1 ARG 201 HA 0.00 0.28 0.81 -0.75 4.34 4.68 1gjqA1 ARG 201 HB2 0.00 0.08 -0.03 -0.04 1.90 1.91 1gjqA1 ARG 201 HB3 0.01 -0.22 0.08 -0.04 1.80 1.63 1gjqA1 ARG 201 HG2 0.03 0.07 -0.30 -0.04 1.67 1.43 1gjqA1 ARG 201 HG3 0.04 0.07 -0.10 -0.04 1.67 1.64 1gjqA1 ARG 201 HD2 0.04 0.04 -0.11 -0.04 3.22 3.15 1gjqA1 ARG 201 HD3 0.04 -0.12 -0.13 -0.04 3.22 2.97 1gjqA1 ILE 202 H 0.03 0.86 0.44 -0.55 8.25 9.03 1gjqA1 ILE 202 HA -0.01 0.21 0.98 -0.75 4.18 4.61 1gjqA1 ILE 202 HB 0.03 -0.03 0.02 -0.04 1.89 1.86 1gjqA1 ILE 202 HG12 -0.03 -0.03 -0.19 -0.04 1.49 1.20 1gjqA1 ILE 202 HG13 -0.01 0.08 -0.13 -0.04 1.21 1.12 1gjqA1 ILE 202 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 1gjqA1 ILE 202 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.61 1gjqA1 ASP 203 H -0.00 0.64 0.33 -0.55 8.40 8.82 1gjqA1 ASP 203 HA 0.03 0.26 0.96 -0.75 4.63 5.13 1gjqA1 ASP 203 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 1gjqA1 ASP 203 HB3 0.02 0.00 -0.04 -0.04 2.70 2.64 1gjqA1 MET 204 H 0.02 0.65 0.28 -0.55 8.47 8.88 1gjqA1 MET 204 HA 0.01 0.23 0.89 -0.75 4.52 4.89 1gjqA1 MET 204 HB2 -0.03 0.01 -0.11 -0.04 2.15 1.98 1gjqA1 MET 204 HB3 -0.01 -0.09 0.14 -0.04 2.03 2.03 1gjqA1 MET 204 HG2 -0.08 -0.04 -0.26 -0.04 2.63 2.21 1gjqA1 MET 204 HG3 -0.11 -0.01 -0.15 -0.04 2.56 2.25 1gjqA1 MET 204 HE3 -0.90 -0.02 -0.14 -0.04 2.10 1.00 1gjqA1 ILE 205 H 0.07 0.83 0.29 -0.55 8.25 8.89 1gjqA1 ILE 205 HA 0.08 0.17 0.91 -0.75 4.18 4.59 1gjqA1 ILE 205 HB 0.05 -0.06 0.00 -0.04 1.89 1.84 1gjqA1 ILE 205 HG12 0.04 0.01 -0.33 -0.04 1.49 1.16 1gjqA1 ILE 205 HG13 0.04 -0.06 -0.49 -0.04 1.21 0.66 1gjqA1 ILE 205 HG23 0.05 -0.01 -0.50 -0.04 0.93 0.42 1gjqA1 ILE 205 HD13 0.03 0.00 -0.24 -0.04 0.88 0.63 1gjqA1 ASP 206 H 0.11 0.73 0.29 -0.55 8.40 8.97 1gjqA1 ASP 206 HA -0.12 0.09 0.64 -0.75 4.63 4.49 1gjqA1 ASP 206 HB2 0.20 0.07 0.10 -0.04 2.71 3.04 1gjqA1 ASP 206 HB3 0.08 0.01 0.25 -0.04 2.70 3.00 1gjqA1 LEU 207 H -0.16 0.65 0.34 -0.55 8.37 8.65 1gjqA1 LEU 207 HA 0.06 0.08 0.54 -0.75 4.35 4.28 1gjqA1 LEU 207 HB2 0.01 0.14 0.15 -0.04 1.64 1.89 1gjqA1 LEU 207 HB3 0.10 -0.07 0.13 -0.04 1.64 1.75 1gjqA1 LEU 207 HG -0.02 0.07 -0.02 -0.04 1.64 1.63 1gjqA1 LEU 207 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1gjqA1 LEU 207 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.74 1gjqA1 TRP 208 H 0.10 -0.00 -0.34 -0.55 7.97 7.18 1gjqA1 TRP 208 HA -0.04 0.13 0.71 -0.75 4.62 4.67 1gjqA1 TRP 208 HB2 -0.11 -0.01 -0.05 -0.04 3.23 3.02 1gjqA1 TRP 208 HB3 -0.05 0.13 -0.08 -0.04 3.23 3.19 1gjqA1 TRP 208 HD1 -0.07 0.05 -0.36 -0.04 7.22 6.81 1gjqA1 TRP 208 HE1 -0.05 0.05 -0.12 -0.04 10.20 10.04 1gjqA1 TRP 208 HE3 -0.05 0.10 -0.44 -0.04 7.59 7.16 1gjqA1 TRP 208 HZ2 -0.03 0.03 -0.09 -0.04 7.44 7.31 1gjqA1 TRP 208 HZ3 -0.02 0.16 -0.28 -0.04 7.13 6.95 1gjqA1 TRP 208 HH2 -0.02 0.02 -0.07 -0.04 7.19 7.08 1gjqA1 ALA 209 H 0.13 0.10 -0.24 -0.55 8.40 7.85 1gjqA1 ALA 209 HA 0.10 0.06 0.45 -0.75 4.34 4.19 1gjqA1 ALA 209 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1gjqA1 LYS 210 H 0.05 0.09 0.13 -0.55 8.42 8.13 1gjqA1 LYS 210 HA 0.02 0.29 0.34 -0.75 4.32 4.23 1gjqA1 LYS 210 HB2 0.03 -0.06 0.14 -0.04 1.87 1.94 1gjqA1 LYS 210 HB3 0.02 0.00 0.05 -0.04 1.79 1.83 1gjqA1 LYS 210 HG2 0.03 -0.05 0.16 -0.04 1.46 1.56 1gjqA1 LYS 210 HG3 0.02 -0.02 0.09 -0.04 1.46 1.51 1gjqA1 LYS 210 HD2 0.01 -0.05 0.08 -0.04 1.69 1.70 1gjqA1 LYS 210 HD3 0.01 0.27 0.18 -0.04 1.68 2.10 1gjqA1 LYS 210 HE2 0.00 -0.01 0.06 -0.04 2.99 2.99 1gjqA1 LYS 210 HE3 0.01 -0.02 0.08 -0.04 2.99 3.02 1gjqA1 GLU 211 H 0.04 0.16 -0.30 -0.55 8.60 7.96 1gjqA1 GLU 211 HA 0.04 0.15 0.63 -0.75 4.29 4.36 1gjqA1 GLU 211 HB2 0.03 -0.08 -0.02 -0.04 2.09 1.98 1gjqA1 GLU 211 HB3 0.04 0.07 -0.10 -0.04 1.99 1.95 1gjqA1 GLU 211 HG2 0.03 0.10 -0.03 -0.04 2.34 2.40 1gjqA1 GLU 211 HG3 0.03 -0.06 -0.14 -0.04 2.34 2.12 1gjqA1 PRO 212 HA 0.06 0.25 0.52 -0.51 4.44 4.76 1gjqA1 PRO 212 HB2 0.05 -0.05 0.04 -0.04 2.28 2.28 1gjqA1 PRO 212 HB3 0.05 -0.00 -0.07 -0.04 2.02 1.96 1gjqA1 PRO 212 HG2 0.05 -0.05 0.00 -0.04 2.03 1.99 1gjqA1 PRO 212 HG3 0.07 0.15 0.01 -0.04 2.03 2.22 1gjqA1 PRO 212 HD2 0.05 0.05 0.08 -0.04 3.68 3.82 1gjqA1 PRO 212 HD3 0.05 0.19 0.06 -0.04 3.65 3.91 1gjqA1 THR 213 H 0.06 0.22 0.33 -0.55 8.28 8.34 1gjqA1 THR 213 HA 0.04 0.19 0.88 -0.75 4.39 4.75 1gjqA1 THR 213 HB 0.04 0.07 0.05 -0.04 4.32 4.43 1gjqA1 THR 213 HG23 0.04 0.02 -0.13 -0.04 1.22 1.10 1gjqA1 LYS 214 H 0.04 0.15 0.13 -0.55 8.42 8.19 1gjqA1 LYS 214 HA 0.05 0.15 0.65 -0.75 4.32 4.42 1gjqA1 LYS 214 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1gjqA1 LYS 214 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 1gjqA1 LYS 214 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.31 1gjqA1 LYS 214 HG3 0.03 -0.06 -0.00 -0.04 1.46 1.39 1gjqA1 LYS 214 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 1gjqA1 LYS 214 HD3 0.03 0.14 -0.03 -0.04 1.68 1.78 1gjqA1 LYS 214 HE2 0.03 -0.09 0.05 -0.04 2.99 2.94 1gjqA1 LYS 214 HE3 0.02 -0.06 0.02 -0.04 2.99 2.94 1gjqA1 VAL 215 H 0.05 0.64 0.47 -0.55 8.24 8.85 1gjqA1 VAL 215 HA 0.04 0.14 0.97 -0.75 4.13 4.52 1gjqA1 VAL 215 HB 0.05 0.14 0.16 -0.04 2.12 2.42 1gjqA1 VAL 215 HG13 0.12 -0.00 -0.04 -0.04 0.97 1.01 1gjqA1 VAL 215 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 1gjqA1 ALA 216 H 0.03 0.25 0.30 -0.55 8.40 8.43 1gjqA1 ALA 216 HA 0.01 0.09 0.66 -0.75 4.34 4.35 1gjqA1 ALA 216 HB3 0.09 0.05 -0.01 -0.04 1.41 1.49 1gjqA1 GLU 217 H 0.07 0.68 0.40 -0.55 8.60 9.21 1gjqA1 GLU 217 HA 0.08 0.16 0.64 -0.75 4.29 4.41 1gjqA1 GLU 217 HB2 0.06 0.11 0.22 -0.04 2.09 2.43 1gjqA1 GLU 217 HB3 0.04 -0.07 -0.03 -0.04 1.99 1.90 1gjqA1 GLU 217 HG2 0.02 -0.10 -0.05 -0.04 2.34 2.17 1gjqA1 GLU 217 HG3 0.06 0.15 -0.13 -0.04 2.34 2.38 1gjqA1 ILE 218 H 0.10 0.45 0.33 -0.55 8.25 8.58 1gjqA1 ILE 218 HA 0.21 0.25 0.29 -0.75 4.18 4.18 1gjqA1 ILE 218 HB 0.31 0.13 -0.12 -0.04 1.89 2.17 1gjqA1 ILE 218 HG12 0.18 -0.02 -0.20 -0.04 1.49 1.40 1gjqA1 ILE 218 HG13 0.26 0.14 0.04 -0.04 1.21 1.61 1gjqA1 ILE 218 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.72 1gjqA1 ILE 218 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 1gjqA1 LYS 219 H 0.25 0.28 0.07 -0.55 8.42 8.47 1gjqA1 LYS 219 HA 0.02 0.27 0.87 -0.75 4.32 4.72 1gjqA1 LYS 219 HB2 0.10 -0.04 -0.05 -0.04 1.87 1.84 1gjqA1 LYS 219 HB3 0.35 0.00 0.12 -0.04 1.79 2.22 1gjqA1 LYS 219 HG2 -0.61 0.09 -0.06 -0.04 1.46 0.85 1gjqA1 LYS 219 HG3 -0.18 -0.02 -0.19 -0.04 1.46 1.03 1gjqA1 LYS 219 HD2 -0.08 -0.09 -0.02 -0.04 1.69 1.46 1gjqA1 LYS 219 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.51 1gjqA1 LYS 219 HE2 -0.35 -0.12 0.02 -0.04 2.99 2.50 1gjqA1 LYS 219 HE3 -1.09 0.15 0.06 -0.04 2.99 2.07 1gjqA1 ILE 220 H -0.03 0.54 0.13 -0.55 8.25 8.34 1gjqA1 ILE 220 HA 0.24 0.17 0.78 -0.75 4.18 4.61 1gjqA1 ILE 220 HB 0.03 -0.02 0.01 -0.04 1.89 1.87 1gjqA1 ILE 220 HG12 -0.02 -0.05 -0.14 -0.04 1.49 1.24 1gjqA1 ILE 220 HG13 -0.05 0.18 -0.00 -0.04 1.21 1.30 1gjqA1 ILE 220 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 1gjqA1 ILE 220 HD13 -0.04 -0.00 -0.40 -0.04 0.88 0.40 1gjqA1 GLY 221 H -0.53 0.30 -0.16 -0.55 8.43 7.49 1gjqA1 GLY 221 HA2 -0.42 0.05 0.30 -0.51 4.01 3.43 1gjqA1 GLY 221 HA3 -0.20 0.09 0.34 -0.51 4.01 3.72 1gjqA1 ILE 222 H -0.11 0.63 0.37 -0.55 8.25 8.59 1gjqA1 ILE 222 HA -0.32 0.14 0.76 -0.75 4.18 4.01 1gjqA1 ILE 222 HB 0.27 0.05 0.05 -0.04 1.89 2.21 1gjqA1 ILE 222 HG12 0.15 -0.03 -0.04 -0.04 1.49 1.54 1gjqA1 ILE 222 HG13 -0.15 0.01 -0.07 -0.04 1.21 0.96 1gjqA1 ILE 222 HG23 0.05 -0.02 -0.03 -0.04 0.93 0.89 1gjqA1 ILE 222 HD13 0.27 -0.00 -0.27 -0.04 0.88 0.84 1gjqA1 GLU 223 H 0.03 0.44 0.26 -0.55 8.60 8.78 1gjqA1 GLU 223 HA -0.01 0.42 0.85 -0.75 4.29 4.79 1gjqA1 GLU 223 HB2 0.14 0.06 -0.09 -0.04 2.09 2.17 1gjqA1 GLU 223 HB3 0.25 -0.23 0.13 -0.04 1.99 2.10 1gjqA1 GLU 223 HG2 0.07 -0.12 -0.06 -0.04 2.34 2.18 1gjqA1 GLU 223 HG3 -0.00 0.27 0.22 -0.04 2.34 2.80 1gjqA1 ALA 224 H -0.10 0.58 0.23 -0.55 8.40 8.56 1gjqA1 ALA 224 HA -0.13 -0.02 0.78 -0.75 4.34 4.22 1gjqA1 ALA 224 HB3 -0.08 0.04 -0.08 -0.04 1.41 1.24 1gjqA1 ARG 225 H -0.17 0.27 0.28 -0.55 8.46 8.29 1gjqA1 ARG 225 HA -0.28 0.14 0.75 -0.75 4.34 4.21 1gjqA1 ARG 225 HB2 -0.27 0.09 0.03 -0.04 1.90 1.70 1gjqA1 ARG 225 HB3 -0.37 -0.04 -0.02 -0.04 1.80 1.33 1gjqA1 ARG 225 HG2 -1.16 -0.06 -0.36 -0.04 1.67 0.04 1gjqA1 ARG 225 HG3 -0.65 -0.02 -0.05 -0.04 1.67 0.91 1gjqA1 ARG 225 HD2 -1.35 -0.05 0.07 -0.04 3.22 1.85 1gjqA1 ARG 225 HD3 -0.58 0.21 0.21 -0.04 3.22 3.01 1gjqA1 SER 226 H -0.11 0.19 0.24 -0.55 8.46 8.24 1gjqA1 SER 226 HA -0.09 0.23 1.13 -0.75 4.49 5.01 1gjqA1 SER 226 HB2 -0.08 0.01 -0.15 -0.04 3.95 3.69 1gjqA1 SER 226 HB3 -0.09 0.07 0.04 -0.04 3.93 3.90 1gjqA1 VAL 227 H -0.11 0.32 0.20 -0.55 8.24 8.10 1gjqA1 VAL 227 HA -0.14 0.28 0.86 -0.75 4.13 4.38 1gjqA1 VAL 227 HB -0.09 -0.01 -0.22 -0.04 2.12 1.76 1gjqA1 VAL 227 HG13 -0.11 -0.02 -0.30 -0.04 0.97 0.50 1gjqA1 VAL 227 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 1gjqA1 GLU 228 H -0.19 0.63 0.31 -0.55 8.60 8.80 1gjqA1 GLU 228 HA -0.08 0.11 0.51 -0.75 4.29 4.07 1gjqA1 GLU 228 HB2 -0.14 0.19 -0.25 -0.04 2.09 1.85 1gjqA1 GLU 228 HB3 -0.30 -0.08 -0.20 -0.04 1.99 1.36 1gjqA1 GLU 228 HG2 0.03 -0.14 -0.29 -0.04 2.34 1.90 1gjqA1 GLU 228 HG3 0.15 0.14 -0.03 -0.04 2.34 2.56 1gjqA1 SER 229 H 0.05 0.26 0.18 -0.55 8.46 8.39 1gjqA1 SER 229 HA 0.12 0.27 1.05 -0.75 4.49 5.17 1gjqA1 SER 229 HB2 0.00 0.01 -0.08 -0.04 3.95 3.84 1gjqA1 SER 229 HB3 0.02 0.10 0.09 -0.04 3.93 4.10 1gjqA1 SER 230 H 0.12 0.42 0.29 -0.55 8.46 8.75 1gjqA1 SER 230 HA -0.18 0.02 0.52 -0.75 4.49 4.09 1gjqA1 SER 230 HB2 -0.24 0.05 0.08 -0.04 3.95 3.80 1gjqA1 SER 230 HB3 -0.65 0.01 0.12 -0.04 3.93 3.38 1gjqA1 LYS 231 H -0.01 0.15 0.21 -0.55 8.42 8.21 1gjqA1 LYS 231 HA 0.02 0.14 0.95 -0.75 4.32 4.67 1gjqA1 LYS 231 HB2 -0.19 0.04 0.00 -0.04 1.87 1.69 1gjqA1 LYS 231 HB3 -0.15 0.02 0.12 -0.04 1.79 1.74 1gjqA1 LYS 231 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1gjqA1 LYS 231 HG3 0.02 0.03 -0.29 -0.04 1.46 1.18 1gjqA1 LYS 231 HD2 0.05 -0.03 0.06 -0.04 1.69 1.74 1gjqA1 LYS 231 HD3 0.12 0.07 0.06 -0.04 1.68 1.89 1gjqA1 LYS 231 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1gjqA1 LYS 231 HE3 0.04 -0.10 0.07 -0.04 2.99 2.96 1gjqA1 PHE 232 H 0.21 -0.03 -0.01 -0.55 8.34 7.97 1gjqA1 PHE 232 HA 0.00 0.16 0.55 -0.75 4.62 4.57 1gjqA1 PHE 232 HB2 -0.10 0.17 -0.01 -0.04 3.15 3.16 1gjqA1 PHE 232 HB3 -0.01 -0.09 -0.09 -0.04 3.06 2.82 1gjqA1 PHE 232 HD2 0.06 -0.01 -0.38 -0.04 7.28 6.92 1gjqA1 PHE 232 HE2 0.00 0.06 -0.19 -0.04 7.38 7.21 1gjqA1 PHE 232 HZ -0.03 -0.00 -0.06 -0.04 7.32 7.19 1gjqA1 LYS 233 H -0.82 0.21 0.12 -0.55 8.42 7.37 1gjqA1 LYS 233 HA -0.13 -0.04 0.36 -0.75 4.32 3.76 1gjqA1 LYS 233 HB2 -0.36 0.08 0.17 -0.04 1.87 1.72 1gjqA1 LYS 233 HB3 -0.52 0.02 0.11 -0.04 1.79 1.37 1gjqA1 LYS 233 HG2 -0.14 -0.01 -0.07 -0.04 1.46 1.21 1gjqA1 LYS 233 HG3 -0.11 -0.01 0.06 -0.04 1.46 1.35 1gjqA1 LYS 233 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 1gjqA1 LYS 233 HD3 -0.13 0.04 0.04 -0.04 1.68 1.59 1gjqA1 LYS 233 HE2 -0.20 0.02 0.01 -0.04 2.99 2.78 1gjqA1 LYS 233 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.80 1gjqA1 GLY 234 H -0.05 0.09 0.20 -0.55 8.43 8.12 1gjqA1 GLY 234 HA2 -0.10 -0.00 0.34 -0.51 4.01 3.73 1gjqA1 GLY 234 HA3 -0.12 0.19 0.66 -0.51 4.01 4.22 1gjqA1 TYR 235 H 0.15 0.36 -0.04 -0.55 8.29 8.21 1gjqA1 TYR 235 HA -0.02 0.22 0.78 -0.75 4.56 4.79 1gjqA1 TYR 235 HB2 0.19 0.16 -0.07 -0.04 3.06 3.30 1gjqA1 TYR 235 HB3 0.02 -0.16 0.12 -0.04 2.98 2.92 1gjqA1 TYR 235 HD2 0.23 0.03 -0.30 -0.04 7.15 7.07 1gjqA1 TYR 235 HE2 0.31 0.05 -0.07 -0.04 6.85 7.10 1gjqA1 GLU 236 H 0.00 0.05 -0.07 -0.55 8.60 8.03 1gjqA1 GLU 236 HA 0.01 0.11 0.45 -0.75 4.29 4.10 1gjqA1 GLU 236 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 1gjqA1 GLU 236 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.84 1gjqA1 GLU 236 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 1gjqA1 GLU 236 HG3 -0.00 -0.06 0.00 -0.04 2.34 2.23 1gjqA1 ASP 237 H -0.02 0.12 0.30 -0.55 8.40 8.25 1gjqA1 ASP 237 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 1gjqA1 ASP 237 HB2 -0.04 0.17 -0.09 -0.04 2.71 2.71 1gjqA1 ASP 237 HB3 -0.06 0.16 0.12 -0.04 2.70 2.88 1gjqA1 ARG 238 H -0.10 0.39 -0.37 -0.55 8.46 7.82 1gjqA1 ARG 238 HA -0.29 0.10 0.55 -0.75 4.34 3.96 1gjqA1 ARG 238 HB2 -0.13 0.13 0.10 -0.04 1.90 1.95 1gjqA1 ARG 238 HB3 -0.82 -0.01 -0.06 -0.04 1.80 0.88 1gjqA1 ARG 238 HG2 -0.15 0.07 -0.16 -0.04 1.67 1.39 1gjqA1 ARG 238 HG3 -0.10 0.05 0.02 -0.04 1.67 1.60 1gjqA1 ARG 238 HD2 -0.32 -0.06 0.06 -0.04 3.22 2.87 1gjqA1 ARG 238 HD3 -0.17 0.01 -0.01 -0.04 3.22 3.01 1gjqA1 TYR 239 H -0.15 0.13 0.15 -0.55 8.29 7.86 1gjqA1 TYR 239 HA -0.05 0.20 0.99 -0.75 4.56 4.95 1gjqA1 TYR 239 HB2 -0.21 -0.09 -0.02 -0.04 3.06 2.70 1gjqA1 TYR 239 HB3 0.03 0.09 0.02 -0.04 2.98 3.08 1gjqA1 TYR 239 HD2 -0.39 0.05 -0.04 -0.04 7.15 6.72 1gjqA1 TYR 239 HE2 0.10 0.06 -0.05 -0.04 6.85 6.92 1gjqA1 THR 240 H 0.11 0.59 0.08 -0.55 8.28 8.51 1gjqA1 THR 240 HA -0.01 0.26 0.95 -0.75 4.39 4.84 1gjqA1 THR 240 HB -0.03 -0.04 -0.17 -0.04 4.32 4.04 1gjqA1 THR 240 HG23 -0.07 0.02 -0.20 -0.04 1.22 0.93 1gjqA1 ILE 241 H -0.34 0.62 0.26 -0.55 8.25 8.23 1gjqA1 ILE 241 HA -0.20 0.40 1.10 -0.75 4.18 4.73 1gjqA1 ILE 241 HB -1.06 -0.06 -0.14 -0.04 1.89 0.59 1gjqA1 ILE 241 HG12 -0.30 0.03 -0.18 -0.04 1.49 1.00 1gjqA1 ILE 241 HG13 -0.13 0.11 -0.13 -0.04 1.21 1.02 1gjqA1 ILE 241 HG23 -1.16 -0.01 -0.24 -0.04 0.93 -0.51 1gjqA1 ILE 241 HD13 -0.60 -0.02 -0.21 -0.04 0.88 0.01 1gjqA1 ALA 242 H -0.09 0.52 0.32 -0.55 8.40 8.60 1gjqA1 ALA 242 HA -0.13 0.21 0.83 -0.75 4.34 4.50 1gjqA1 ALA 242 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.28 1gjqA1 GLY 243 H -0.08 0.53 0.26 -0.55 8.43 8.60 1gjqA1 GLY 243 HA2 0.05 0.17 1.14 -0.51 4.01 4.87 1gjqA1 GLY 243 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1gjqA1 ALA 244 H 0.05 0.77 0.46 -0.55 8.40 9.14 1gjqA1 ALA 244 HA 0.02 0.02 1.14 -0.75 4.34 4.77 1gjqA1 ALA 244 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 1gjqA1 TYR 245 H 0.18 0.56 0.24 -0.55 8.29 8.71 1gjqA1 TYR 245 HA 0.06 -0.04 0.73 -0.75 4.56 4.56 1gjqA1 TYR 245 HB2 0.09 -0.00 -0.05 -0.04 3.06 3.05 1gjqA1 TYR 245 HB3 0.17 -0.02 -0.07 -0.04 2.98 3.02 1gjqA1 TYR 245 HD2 0.06 0.01 -0.12 -0.04 7.15 7.06 1gjqA1 TYR 245 HE2 0.04 0.10 -0.05 -0.04 6.85 6.89 1gjqA1 TRP 246 H 0.27 0.27 0.18 -0.55 7.97 8.14 1gjqA1 TRP 246 HA 0.09 0.14 0.67 -0.75 4.62 4.77 1gjqA1 TRP 246 HB2 0.14 -0.02 -0.09 -0.04 3.23 3.21 1gjqA1 TRP 246 HB3 0.09 -0.05 0.09 -0.04 3.23 3.32 1gjqA1 TRP 246 HD1 0.06 -0.05 -0.15 -0.04 7.22 7.04 1gjqA1 TRP 246 HE1 0.09 0.38 -0.14 -0.04 10.20 10.49 1gjqA1 TRP 246 HE3 0.10 0.00 0.04 -0.04 7.59 7.69 1gjqA1 TRP 246 HZ2 0.09 0.05 -0.05 -0.04 7.44 7.48 1gjqA1 TRP 246 HZ3 0.09 0.02 0.07 -0.04 7.13 7.26 1gjqA1 TRP 246 HH2 0.08 0.03 0.03 -0.04 7.19 7.29 1gjqA1 PRO 247 HA -1.95 0.12 0.30 -0.51 4.44 2.40 1gjqA1 PRO 247 HB2 -0.31 0.04 -0.07 -0.04 2.28 1.90 1gjqA1 PRO 247 HB3 -0.64 0.05 0.07 -0.04 2.02 1.45 1gjqA1 PRO 247 HG2 -0.06 -0.16 0.05 -0.04 2.03 1.82 1gjqA1 PRO 247 HG3 -0.46 0.19 0.01 -0.04 2.03 1.74 1gjqA1 PRO 247 HD2 -0.10 0.16 0.35 -0.04 3.68 4.05 1gjqA1 PRO 247 HD3 -0.07 0.06 0.09 -0.04 3.65 3.69 1gjqA1 PRO 248 HA -0.08 0.22 0.55 -0.51 4.44 4.62 1gjqA1 PRO 248 HB2 -0.11 -0.17 0.17 -0.04 2.28 2.13 1gjqA1 PRO 248 HB3 -0.05 0.21 -0.05 -0.04 2.02 2.08 1gjqA1 PRO 248 HG2 -0.06 0.17 0.12 -0.04 2.03 2.21 1gjqA1 PRO 248 HG3 -0.04 0.09 0.03 -0.04 2.03 2.07 1gjqA1 PRO 248 HD2 -0.52 0.05 0.18 -0.04 3.68 3.34 1gjqA1 PRO 248 HD3 -1.60 0.07 0.19 -0.04 3.65 2.27 1gjqA1 GLN 249 H -0.05 0.48 0.29 -0.55 8.47 8.64 1gjqA1 GLN 249 HA -0.08 0.07 0.57 -0.75 4.36 4.16 1gjqA1 GLN 249 HB2 -0.15 0.02 0.02 -0.04 2.15 2.01 1gjqA1 GLN 249 HB3 -0.14 -0.02 -0.27 -0.04 2.02 1.55 1gjqA1 GLN 249 HG2 -0.12 0.17 -0.28 -0.04 2.40 2.13 1gjqA1 GLN 249 HG3 -0.04 0.02 -0.24 -0.04 2.39 2.09 1gjqA1 GLN 249 HE21 0.14 0.40 0.11 -0.04 6.97 7.57 1gjqA1 GLN 249 HE22 0.06 0.25 0.04 -0.04 7.69 8.00 1gjqA1 PHE 250 H -0.29 0.48 0.34 -0.55 8.34 8.32 1gjqA1 PHE 250 HA -0.07 0.23 0.98 -0.75 4.62 5.01 1gjqA1 PHE 250 HB2 -0.10 0.05 0.06 -0.04 3.15 3.11 1gjqA1 PHE 250 HB3 -0.07 -0.01 -0.02 -0.04 3.06 2.91 1gjqA1 PHE 250 HD2 -0.07 0.02 -0.31 -0.04 7.28 6.88 1gjqA1 PHE 250 HE2 -0.03 0.01 -0.21 -0.04 7.38 7.10 1gjqA1 PHE 250 HZ -0.03 -0.01 -0.18 -0.04 7.32 7.06 1gjqA1 ALA 251 H 0.11 0.60 0.36 -0.55 8.40 8.93 1gjqA1 ALA 251 HA -0.02 0.26 1.13 -0.75 4.34 4.95 1gjqA1 ALA 251 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1gjqA1 ILE 252 H -0.00 0.58 0.33 -0.55 8.25 8.60 1gjqA1 ILE 252 HA -0.02 0.21 1.02 -0.75 4.18 4.63 1gjqA1 ILE 252 HB -0.03 -0.06 0.14 -0.04 1.89 1.90 1gjqA1 ILE 252 HG12 0.10 -0.00 -0.13 -0.04 1.49 1.41 1gjqA1 ILE 252 HG13 0.23 -0.05 -0.25 -0.04 1.21 1.09 1gjqA1 ILE 252 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.73 1gjqA1 ILE 252 HD13 0.16 0.00 -0.15 -0.04 0.88 0.85 1gjqA1 MET 253 H -0.01 0.84 0.33 -0.55 8.47 9.09 1gjqA1 MET 253 HA -0.07 0.22 0.87 -0.75 4.52 4.79 1gjqA1 MET 253 HB2 -0.04 0.01 -0.15 -0.04 2.15 1.93 1gjqA1 MET 253 HB3 -0.09 -0.11 -0.33 -0.04 2.03 1.46 1gjqA1 MET 253 HG2 -0.14 0.13 -0.46 -0.04 2.63 2.12 1gjqA1 MET 253 HG3 -0.07 -0.10 -0.55 -0.04 2.56 1.80 1gjqA1 MET 253 HE3 -0.05 -0.00 -0.35 -0.04 2.10 1.66 1gjqA1 ASP 254 H -0.10 0.39 0.09 -0.55 8.40 8.24 1gjqA1 ASP 254 HA 0.06 0.23 0.62 -0.75 4.63 4.78 1gjqA1 ASP 254 HB2 -0.06 0.19 0.17 -0.04 2.71 2.97 1gjqA1 ASP 254 HB3 -0.07 -0.38 0.24 -0.04 2.70 2.46 1gjqA1 GLY 255 H -0.11 0.85 0.11 -0.55 8.43 8.74 1gjqA1 GLY 255 HA2 -0.07 0.05 0.16 -0.51 4.01 3.64 1gjqA1 GLY 255 HA3 -0.10 -0.00 -0.26 -0.51 4.01 3.14 1gjqA1 GLU 256 H -0.09 -0.16 -0.51 -0.55 8.60 7.29 1gjqA1 GLU 256 HA -0.26 0.20 0.80 -0.75 4.29 4.28 1gjqA1 GLU 256 HB2 -0.09 0.09 -0.02 -0.04 2.09 2.03 1gjqA1 GLU 256 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 1gjqA1 GLU 256 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1gjqA1 GLU 256 HG3 -0.06 0.01 0.00 -0.04 2.34 2.25 1gjqA1 THR 257 H -0.02 -0.13 0.01 -0.55 8.28 7.60 1gjqA1 THR 257 HA 0.07 0.32 0.90 -0.75 4.39 4.92 1gjqA1 THR 257 HB 0.40 0.08 0.06 -0.04 4.32 4.82 1gjqA1 THR 257 HG23 0.09 0.01 -0.08 -0.04 1.22 1.20 1gjqA1 LEU 258 H -0.01 0.26 0.05 -0.55 8.37 8.12 1gjqA1 LEU 258 HA -0.04 0.12 0.16 -0.75 4.35 3.83 1gjqA1 LEU 258 HB2 0.25 0.26 -0.04 -0.04 1.64 2.06 1gjqA1 LEU 258 HB3 0.10 -0.00 0.02 -0.04 1.64 1.71 1gjqA1 LEU 258 HG 0.01 -0.03 -0.37 -0.04 1.64 1.21 1gjqA1 LEU 258 HD13 0.06 -0.02 -0.40 -0.04 0.93 0.53 1gjqA1 LEU 258 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.62 1gjqA1 GLU 259 H -0.19 -0.11 -0.13 -0.55 8.60 7.63 1gjqA1 GLU 259 HA -1.90 0.22 0.30 -0.75 4.29 2.15 1gjqA1 GLU 259 HB2 -0.53 0.00 0.01 -0.04 2.09 1.53 1gjqA1 GLU 259 HB3 -0.31 -0.15 0.10 -0.04 1.99 1.59 1gjqA1 GLU 259 HG2 -0.44 0.10 -0.26 -0.04 2.34 1.71 1gjqA1 GLU 259 HG3 -1.20 0.09 -0.02 -0.04 2.34 1.17 1gjqA1 PRO 260 HA -0.18 0.05 0.51 -0.51 4.44 4.31 1gjqA1 PRO 260 HB2 -0.13 -0.02 -0.05 -0.04 2.28 2.05 1gjqA1 PRO 260 HB3 -0.12 0.06 0.00 -0.04 2.02 1.92 1gjqA1 PRO 260 HG2 -0.25 -0.01 0.10 -0.04 2.03 1.82 1gjqA1 PRO 260 HG3 -0.14 0.04 -0.12 -0.04 2.03 1.77 1gjqA1 PRO 260 HD2 -1.21 0.03 0.18 -0.04 3.68 2.64 1gjqA1 PRO 260 HD3 -0.69 0.29 0.17 -0.04 3.65 3.37 1gjqA1 LYS 261 H -0.11 0.50 0.43 -0.55 8.42 8.69 1gjqA1 LYS 261 HA -0.10 0.16 0.94 -0.75 4.32 4.57 1gjqA1 LYS 261 HB2 -0.06 0.04 0.04 -0.04 1.87 1.84 1gjqA1 LYS 261 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 1gjqA1 LYS 261 HG2 -0.07 0.15 -0.08 -0.04 1.46 1.42 1gjqA1 LYS 261 HG3 0.04 -0.06 -0.16 -0.04 1.46 1.25 1gjqA1 LYS 261 HD2 -0.10 0.12 -0.18 -0.04 1.69 1.49 1gjqA1 LYS 261 HD3 -0.07 -0.09 -0.11 -0.04 1.68 1.37 1gjqA1 LYS 261 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.91 1gjqA1 LYS 261 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 1gjqA1 GLN 262 H -0.07 0.41 0.34 -0.55 8.47 8.61 1gjqA1 GLN 262 HA -0.08 0.18 0.85 -0.75 4.36 4.56 1gjqA1 GLN 262 HB2 -0.05 -0.10 0.07 -0.04 2.15 2.04 1gjqA1 GLN 262 HB3 -0.08 0.02 -0.05 -0.04 2.02 1.87 1gjqA1 GLN 262 HG2 -0.06 -0.07 -0.30 -0.04 2.40 1.93 1gjqA1 GLN 262 HG3 -0.05 0.06 -0.02 -0.04 2.39 2.34 1gjqA1 GLN 262 HE21 -0.04 -0.06 0.09 -0.04 6.97 6.92 1gjqA1 GLN 262 HE22 -0.05 -0.05 -0.03 -0.04 7.69 7.53 1gjqA1 ILE 263 H -0.11 0.29 0.19 -0.55 8.25 8.06 1gjqA1 ILE 263 HA -0.16 0.30 1.00 -0.75 4.18 4.56 1gjqA1 ILE 263 HB -0.10 -0.07 0.10 -0.04 1.89 1.78 1gjqA1 ILE 263 HG12 -0.04 0.11 -0.11 -0.04 1.49 1.40 1gjqA1 ILE 263 HG13 -0.08 -0.12 -0.42 -0.04 1.21 0.55 1gjqA1 ILE 263 HG23 -0.09 0.03 -0.06 -0.04 0.93 0.77 1gjqA1 ILE 263 HD13 -0.06 0.00 -0.12 -0.04 0.88 0.66 1gjqA1 VAL 264 H -0.52 0.62 0.29 -0.55 8.24 8.09 1gjqA1 VAL 264 HA -0.27 0.14 0.98 -0.75 4.13 4.23 1gjqA1 VAL 264 HB -1.60 -0.04 0.00 -0.04 2.12 0.43 1gjqA1 VAL 264 HG13 -0.23 0.04 -0.15 -0.04 0.97 0.59 1gjqA1 VAL 264 HG23 -0.31 -0.01 -0.23 -0.04 0.95 0.36 1gjqA1 SER 265 H -0.16 0.12 0.16 -0.55 8.46 8.04 1gjqA1 SER 265 HA -0.14 0.23 0.68 -0.75 4.49 4.52 1gjqA1 SER 265 HB2 -0.09 -0.02 0.13 -0.04 3.95 3.93 1gjqA1 SER 265 HB3 -0.06 0.00 0.17 -0.04 3.93 4.00 1gjqA1 THR 266 H -0.07 0.63 0.12 -0.55 8.28 8.42 1gjqA1 THR 266 HA 0.01 0.17 0.74 -0.75 4.39 4.56 1gjqA1 THR 266 HB 0.02 -0.08 0.03 -0.04 4.32 4.25 1gjqA1 THR 266 HG23 0.14 -0.01 -0.23 -0.04 1.22 1.08 1gjqA1 ARG 267 H -0.01 0.02 -0.13 -0.55 8.46 7.79 1gjqA1 ARG 267 HA -0.01 0.09 0.54 -0.75 4.34 4.20 1gjqA1 ARG 267 HB2 0.08 -0.07 0.13 -0.04 1.90 2.00 1gjqA1 ARG 267 HB3 0.24 0.02 0.02 -0.04 1.80 2.04 1gjqA1 ARG 267 HG2 0.08 0.07 0.05 -0.04 1.67 1.83 1gjqA1 ARG 267 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.65 1gjqA1 ARG 267 HD2 -0.03 -0.03 0.09 -0.04 3.22 3.21 1gjqA1 ARG 267 HD3 0.09 -0.04 0.05 -0.04 3.22 3.28 1gjqA1 GLY 268 H -0.07 0.32 0.28 -0.55 8.43 8.41 1gjqA1 GLY 268 HA2 0.25 0.03 0.30 -0.51 4.01 4.09 1gjqA1 GLY 268 HA3 0.07 0.07 0.35 -0.51 4.01 4.00 1gjqA1 MET 269 H 0.07 0.14 0.07 -0.55 8.47 8.21 1gjqA1 MET 269 HA 0.07 0.22 0.50 -0.75 4.52 4.56 1gjqA1 MET 269 HB2 0.04 0.02 -0.02 -0.04 2.15 2.14 1gjqA1 MET 269 HB3 0.04 0.03 -0.15 -0.04 2.03 1.91 1gjqA1 MET 269 HG2 0.09 -0.05 -0.05 -0.04 2.63 2.58 1gjqA1 MET 269 HG3 0.05 0.05 -0.09 -0.04 2.56 2.53 1gjqA1 MET 269 HE3 0.07 0.02 -0.13 -0.04 2.10 2.02 1gjqA1 THR 270 H 0.02 0.35 0.21 -0.55 8.28 8.30 1gjqA1 THR 270 HA -0.05 0.18 0.61 -0.75 4.39 4.38 1gjqA1 THR 270 HB -0.04 -0.10 0.22 -0.04 4.32 4.36 1gjqA1 THR 270 HG23 -0.01 0.09 0.02 -0.04 1.22 1.28 1gjqA1 VAL 271 H -0.05 0.33 0.23 -0.55 8.24 8.19 1gjqA1 VAL 271 HA -0.02 0.16 0.65 -0.75 4.13 4.16 1gjqA1 VAL 271 HB -0.04 0.11 0.04 -0.04 2.12 2.20 1gjqA1 VAL 271 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.81 1gjqA1 VAL 271 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1gjqA1 ASP 272 H -0.03 0.01 0.05 -0.55 8.40 7.89 1gjqA1 ASP 272 HA -0.01 0.21 0.52 -0.75 4.63 4.61 1gjqA1 ASP 272 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 1gjqA1 ASP 272 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76 1gjqA1 THR 273 H -0.00 -0.01 0.01 -0.55 8.28 7.73 1gjqA1 THR 273 HA 0.01 0.24 0.63 -0.75 4.39 4.52 1gjqA1 THR 273 HB 0.02 0.05 0.03 -0.04 4.32 4.37 1gjqA1 THR 273 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1gjqA1 GLN 274 H 0.00 -0.05 -0.40 -0.55 8.47 7.48 1gjqA1 GLN 274 HA 0.01 0.26 0.25 -0.75 4.36 4.14 1gjqA1 GLN 274 HB2 0.01 0.11 -0.17 -0.04 2.15 2.06 1gjqA1 GLN 274 HB3 0.01 -0.07 0.18 -0.04 2.02 2.10 1gjqA1 GLN 274 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 1gjqA1 GLN 274 HG3 0.00 0.09 -0.23 -0.04 2.39 2.21 1gjqA1 GLN 274 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1gjqA1 GLN 274 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1gjqA1 THR 275 H 0.02 -0.03 -0.09 -0.55 8.28 7.63 1gjqA1 THR 275 HA 0.06 0.22 0.82 -0.75 4.39 4.73 1gjqA1 THR 275 HB 0.05 0.04 0.07 -0.04 4.32 4.44 1gjqA1 THR 275 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 1gjqA1 TYR 276 H 0.17 0.12 0.09 -0.55 8.29 8.12 1gjqA1 TYR 276 HA 0.03 0.16 0.42 -0.75 4.56 4.41 1gjqA1 TYR 276 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1gjqA1 TYR 276 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 1gjqA1 TYR 276 HD2 0.01 -0.04 -0.19 -0.04 7.15 6.89 1gjqA1 TYR 276 HE2 0.02 0.01 -0.22 -0.04 6.85 6.62 1gjqA1 HIS 277 H -0.56 0.67 0.29 -0.55 8.41 8.26 1gjqA1 HIS 277 HA -0.27 0.22 0.84 -0.75 4.63 4.66 1gjqA1 HIS 277 HB2 -0.17 0.04 -0.09 -0.04 3.26 3.00 1gjqA1 HIS 277 HB3 -0.22 -0.05 0.05 -0.04 3.20 2.94 1gjqA1 HIS 277 HD2 -0.10 0.01 -0.05 -0.04 6.97 6.80 1gjqA1 HIS 277 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 1gjqA1 PRO 278 HA -0.09 0.11 0.59 -0.51 4.44 4.54 1gjqA1 PRO 278 HB2 0.15 0.03 0.09 -0.04 2.28 2.52 1gjqA1 PRO 278 HB3 0.17 0.02 0.06 -0.04 2.02 2.22 1gjqA1 PRO 278 HG2 -0.05 0.00 -0.03 -0.04 2.03 1.91 1gjqA1 PRO 278 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 1gjqA1 PRO 278 HD2 -0.64 0.15 0.19 -0.04 3.68 3.33 1gjqA1 PRO 278 HD3 -0.29 0.18 0.00 -0.04 3.65 3.50 1gjqA1 GLU 279 H 0.60 0.08 -0.44 -0.55 8.60 8.29 1gjqA1 GLU 279 HA 0.21 0.23 0.70 -0.75 4.29 4.67 1gjqA1 GLU 279 HB2 0.33 0.01 -0.24 -0.04 2.09 2.15 1gjqA1 GLU 279 HB3 0.32 0.00 0.09 -0.04 1.99 2.37 1gjqA1 GLU 279 HG2 0.24 -0.02 0.03 -0.04 2.34 2.55 1gjqA1 GLU 279 HG3 0.59 0.14 0.07 -0.04 2.34 3.10 1gjqA1 PRO 280 HA -0.26 -0.06 0.81 -0.51 4.44 4.43 1gjqA1 PRO 280 HB2 -0.08 0.16 0.07 -0.04 2.28 2.39 1gjqA1 PRO 280 HB3 -0.18 -0.17 0.01 -0.04 2.02 1.65 1gjqA1 PRO 280 HG2 -0.07 0.09 0.15 -0.04 2.03 2.15 1gjqA1 PRO 280 HG3 -0.15 -0.03 -0.12 -0.04 2.03 1.69 1gjqA1 PRO 280 HD2 -0.02 0.08 -0.12 -0.04 3.68 3.58 1gjqA1 PRO 280 HD3 0.04 0.09 -0.30 -0.04 3.65 3.44 1gjqA1 ARG 281 H -0.15 0.12 0.15 -0.55 8.46 8.02 1gjqA1 ARG 281 HA -0.04 0.23 0.59 -0.75 4.34 4.36 1gjqA1 ARG 281 HB2 -0.34 -0.13 0.12 -0.04 1.90 1.51 1gjqA1 ARG 281 HB3 -0.74 0.10 0.03 -0.04 1.80 1.15 1gjqA1 ARG 281 HG2 -0.19 0.10 0.07 -0.04 1.67 1.60 1gjqA1 ARG 281 HG3 -0.12 0.05 0.05 -0.04 1.67 1.61 1gjqA1 ARG 281 HD2 -0.26 -0.03 0.07 -0.04 3.22 2.95 1gjqA1 ARG 281 HD3 -1.16 0.01 0.02 -0.04 3.22 2.05 1gjqA1 VAL 282 H 0.12 0.51 0.26 -0.55 8.24 8.58 1gjqA1 VAL 282 HA 0.03 0.15 0.86 -0.75 4.13 4.42 1gjqA1 VAL 282 HB 0.09 -0.05 0.07 -0.04 2.12 2.18 1gjqA1 VAL 282 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.85 1gjqA1 VAL 282 HG23 0.10 0.01 -0.06 -0.04 0.95 0.96 1gjqA1 ALA 283 H 0.02 0.60 0.16 -0.55 8.40 8.63 1gjqA1 ALA 283 HA 0.10 0.13 0.78 -0.75 4.34 4.59 1gjqA1 ALA 283 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1gjqA1 ALA 284 H -0.04 0.44 0.19 -0.55 8.40 8.45 1gjqA1 ALA 284 HA -0.06 0.02 0.41 -0.75 4.34 3.96 1gjqA1 ALA 284 HB3 0.06 0.00 0.15 -0.04 1.41 1.58 1gjqA1 ILE 285 H -0.11 0.24 0.19 -0.55 8.25 8.02 1gjqA1 ILE 285 HA -0.22 0.34 0.85 -0.75 4.18 4.40 1gjqA1 ILE 285 HB -0.20 -0.02 -0.13 -0.04 1.89 1.50 1gjqA1 ILE 285 HG12 -0.22 -0.02 -0.15 -0.04 1.49 1.06 1gjqA1 ILE 285 HG13 -0.14 0.16 -0.39 -0.04 1.21 0.79 1gjqA1 ILE 285 HG23 -0.29 -0.02 -0.32 -0.04 0.93 0.25 1gjqA1 ILE 285 HD13 -0.22 -0.02 -0.34 -0.04 0.88 0.27 1gjqA1 ILE 286 H -0.37 0.56 0.20 -0.55 8.25 8.08 1gjqA1 ILE 286 HA -0.22 0.15 0.78 -0.75 4.18 4.13 1gjqA1 ILE 286 HB -0.68 0.05 -0.21 -0.04 1.89 1.01 1gjqA1 ILE 286 HG12 -0.84 0.06 -0.09 -0.04 1.49 0.58 1gjqA1 ILE 286 HG13 -0.33 0.03 0.15 -0.04 1.21 1.02 1gjqA1 ILE 286 HG23 -1.51 0.00 -0.14 -0.04 0.93 -0.77 1gjqA1 ILE 286 HD13 -0.97 0.01 -0.04 -0.04 0.88 -0.16 1gjqA1 ALA 287 H 0.00 0.22 0.16 -0.55 8.40 8.24 1gjqA1 ALA 287 HA 0.13 0.06 0.91 -0.75 4.34 4.68 1gjqA1 ALA 287 HB3 0.11 -0.02 0.16 -0.04 1.41 1.62 1gjqA1 SER 288 H -0.02 0.52 0.33 -0.55 8.46 8.75 1gjqA1 SER 288 HA 0.40 0.06 0.51 -0.75 4.49 4.70 1gjqA1 SER 288 HB2 0.06 0.02 0.01 -0.04 3.95 4.00 1gjqA1 SER 288 HB3 -0.09 0.12 0.19 -0.04 3.93 4.11 1gjqA1 HIS 289 H 0.07 0.11 0.24 -0.55 8.41 8.29 1gjqA1 HIS 289 HA 0.15 0.17 0.69 -0.75 4.63 4.89 1gjqA1 HIS 289 HB2 -0.23 0.08 0.13 -0.04 3.26 3.20 1gjqA1 HIS 289 HB3 -0.07 -0.01 0.12 -0.04 3.20 3.20 1gjqA1 HIS 289 HD2 -0.50 -0.03 0.05 -0.04 6.97 6.44 1gjqA1 HIS 289 HE1 0.03 0.02 0.03 -0.04 7.75 7.80 1gjqA1 GLU 290 H 0.02 -0.08 0.11 -0.55 8.60 8.11 1gjqA1 GLU 290 HA -0.01 0.20 0.76 -0.75 4.29 4.49 1gjqA1 GLU 290 HB2 -0.08 0.09 -0.06 -0.04 2.09 2.00 1gjqA1 GLU 290 HB3 -0.30 0.04 0.03 -0.04 1.99 1.72 1gjqA1 GLU 290 HG2 -0.14 -0.01 -0.00 -0.04 2.34 2.16 1gjqA1 GLU 290 HG3 -0.13 -0.12 -0.10 -0.04 2.34 1.94 1gjqA1 HIS 291 H -0.17 0.08 -0.05 -0.55 8.41 7.72 1gjqA1 HIS 291 HA -0.77 0.21 0.63 -0.75 4.63 3.95 1gjqA1 HIS 291 HB2 -0.27 -0.07 -0.07 -0.04 3.26 2.82 1gjqA1 HIS 291 HB3 -0.37 0.02 -0.03 -0.04 3.20 2.77 1gjqA1 HIS 291 HD2 -0.09 0.32 0.05 -0.04 6.97 7.20 1gjqA1 HIS 291 HE1 -0.07 -0.06 0.01 -0.04 7.75 7.59 1gjqA1 PRO 292 HA -0.91 0.12 0.53 -0.51 4.44 3.67 1gjqA1 PRO 292 HB2 -0.78 -0.14 0.20 -0.04 2.28 1.52 1gjqA1 PRO 292 HB3 -1.01 0.08 0.03 -0.04 2.02 1.08 1gjqA1 PRO 292 HG2 -0.33 0.03 0.05 -0.04 2.03 1.74 1gjqA1 PRO 292 HG3 -0.71 0.11 -0.02 -0.04 2.03 1.36 1gjqA1 PRO 292 HD2 -0.44 0.08 0.08 -0.04 3.68 3.36 1gjqA1 PRO 292 HD3 -0.74 0.17 0.14 -0.04 3.65 3.18 1gjqA1 GLU 293 H -0.54 0.59 -0.03 -0.55 8.60 8.07 1gjqA1 GLU 293 HA -0.66 0.28 0.93 -0.75 4.29 4.09 1gjqA1 GLU 293 HB2 -0.20 -0.04 -0.24 -0.04 2.09 1.56 1gjqA1 GLU 293 HB3 -0.19 0.03 -0.22 -0.04 1.99 1.56 1gjqA1 GLU 293 HG2 -0.28 0.04 -0.45 -0.04 2.34 1.61 1gjqA1 GLU 293 HG3 -0.36 -0.16 -0.69 -0.04 2.34 1.09 1gjqA1 PHE 294 H -0.04 0.47 0.24 -0.55 8.34 8.46 1gjqA1 PHE 294 HA -0.07 0.10 0.81 -0.75 4.62 4.71 1gjqA1 PHE 294 HB2 -0.13 0.02 0.06 -0.04 3.15 3.06 1gjqA1 PHE 294 HB3 -0.18 0.03 -0.16 -0.04 3.06 2.71 1gjqA1 PHE 294 HD2 -0.00 0.04 -0.18 -0.04 7.28 7.10 1gjqA1 PHE 294 HE2 -0.08 0.05 -0.49 -0.04 7.38 6.82 1gjqA1 PHE 294 HZ -0.12 0.03 -0.38 -0.04 7.32 6.81 1gjqA1 ILE 295 H -0.07 0.76 0.24 -0.55 8.25 8.63 1gjqA1 ILE 295 HA -0.13 0.28 0.86 -0.75 4.18 4.43 1gjqA1 ILE 295 HB -0.53 0.02 0.13 -0.04 1.89 1.47 1gjqA1 ILE 295 HG12 -0.08 0.04 -0.20 -0.04 1.49 1.21 1gjqA1 ILE 295 HG13 -0.09 -0.06 -0.24 -0.04 1.21 0.79 1gjqA1 ILE 295 HG23 -0.24 -0.00 -0.23 -0.04 0.93 0.41 1gjqA1 ILE 295 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1gjqA1 VAL 296 H -0.16 0.70 0.18 -0.55 8.24 8.41 1gjqA1 VAL 296 HA -0.19 0.20 0.87 -0.75 4.13 4.26 1gjqA1 VAL 296 HB -0.29 -0.04 0.02 -0.04 2.12 1.77 1gjqA1 VAL 296 HG13 -0.25 0.02 -0.28 -0.04 0.97 0.42 1gjqA1 VAL 296 HG23 -0.56 -0.01 -0.25 -0.04 0.95 0.09 1gjqA1 ASN 297 H -0.06 0.68 0.16 -0.55 8.53 8.76 1gjqA1 ASN 297 HA 0.00 0.12 0.67 -0.75 4.76 4.80 1gjqA1 ASN 297 HB2 0.02 0.15 0.11 -0.04 2.88 3.12 1gjqA1 ASN 297 HB3 0.02 -0.03 -0.17 -0.04 2.79 2.57 1gjqA1 ASN 297 HD21 0.00 -0.06 -0.27 -0.04 7.03 6.66 1gjqA1 ASN 297 HD22 0.06 0.21 -0.12 -0.04 7.74 7.84 1gjqA1 VAL 298 H -0.03 0.72 0.26 -0.55 8.24 8.64 1gjqA1 VAL 298 HA -0.03 0.24 0.88 -0.75 4.13 4.47 1gjqA1 VAL 298 HB -0.04 -0.11 0.15 -0.04 2.12 2.08 1gjqA1 VAL 298 HG13 -0.05 -0.00 -0.16 -0.04 0.97 0.71 1gjqA1 VAL 298 HG23 0.01 0.03 -0.22 -0.04 0.95 0.73 1gjqA1 LYS 299 H -0.05 0.64 0.14 -0.55 8.42 8.60 1gjqA1 LYS 299 HA -0.06 -0.02 0.48 -0.75 4.32 3.96 1gjqA1 LYS 299 HB2 -0.01 0.15 0.09 -0.04 1.87 2.06 1gjqA1 LYS 299 HB3 -0.12 -0.11 0.24 -0.04 1.79 1.77 1gjqA1 LYS 299 HG2 -0.03 -0.07 -0.16 -0.04 1.46 1.16 1gjqA1 LYS 299 HG3 0.12 0.07 -0.16 -0.04 1.46 1.45 1gjqA1 LYS 299 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.56 1gjqA1 LYS 299 HD3 0.17 -0.02 -0.02 -0.04 1.68 1.77 1gjqA1 LYS 299 HE2 0.16 0.04 -0.04 -0.04 2.99 3.11 1gjqA1 LYS 299 HE3 0.19 -0.01 -0.02 -0.04 2.99 3.10 1gjqA1 GLU 300 H -0.27 0.16 0.18 -0.55 8.60 8.13 1gjqA1 GLU 300 HA -0.73 0.04 0.48 -0.75 4.29 3.32 1gjqA1 GLU 300 HB2 -0.64 -0.05 0.17 -0.04 2.09 1.53 1gjqA1 GLU 300 HB3 -0.94 0.07 0.03 -0.04 1.99 1.12 1gjqA1 GLU 300 HG2 -0.25 0.20 0.12 -0.04 2.34 2.38 1gjqA1 GLU 300 HG3 -0.31 -0.03 0.12 -0.04 2.34 2.08 1gjqA1 THR 301 H -0.24 0.08 -0.35 -0.55 8.28 7.21 1gjqA1 THR 301 HA -0.17 0.09 0.69 -0.75 4.39 4.25 1gjqA1 THR 301 HB -0.07 0.15 -0.08 -0.04 4.32 4.28 1gjqA1 THR 301 HG23 -0.11 -0.02 -0.29 -0.04 1.22 0.75 1gjqA1 GLY 302 H -0.17 0.29 -0.16 -0.55 8.43 7.85 1gjqA1 GLY 302 HA2 -0.09 0.09 0.35 -0.51 4.01 3.85 1gjqA1 GLY 302 HA3 -0.10 -0.08 0.13 -0.51 4.01 3.45 1gjqA1 LYS 303 H -0.06 0.31 0.06 -0.55 8.42 8.18 1gjqA1 LYS 303 HA -0.03 0.26 0.96 -0.75 4.32 4.76 1gjqA1 LYS 303 HB2 -0.03 -0.06 -0.08 -0.04 1.87 1.67 1gjqA1 LYS 303 HB3 -0.02 0.02 -0.20 -0.04 1.79 1.55 1gjqA1 LYS 303 HG2 -0.05 -0.07 -0.47 -0.04 1.46 0.83 1gjqA1 LYS 303 HG3 -0.02 0.03 -0.20 -0.04 1.46 1.23 1gjqA1 LYS 303 HD2 -0.02 -0.03 -0.32 -0.04 1.69 1.28 1gjqA1 LYS 303 HD3 -0.03 0.02 -0.32 -0.04 1.68 1.31 1gjqA1 LYS 303 HE2 -0.02 -0.03 -0.23 -0.04 2.99 2.66 1gjqA1 LYS 303 HE3 -0.03 0.06 -0.33 -0.04 2.99 2.66 1gjqA1 VAL 304 H -0.02 0.80 0.22 -0.55 8.24 8.69 1gjqA1 VAL 304 HA -0.01 0.23 0.85 -0.75 4.13 4.45 1gjqA1 VAL 304 HB -0.00 -0.00 0.01 -0.04 2.12 2.08 1gjqA1 VAL 304 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.67 1gjqA1 VAL 304 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 1gjqA1 LEU 305 H -0.05 0.74 0.21 -0.55 8.37 8.72 1gjqA1 LEU 305 HA -0.03 0.29 0.98 -0.75 4.35 4.84 1gjqA1 LEU 305 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.45 1gjqA1 LEU 305 HB3 -0.01 -0.02 -0.15 -0.04 1.64 1.42 1gjqA1 LEU 305 HG -0.01 0.06 -0.23 -0.04 1.64 1.43 1gjqA1 LEU 305 HD13 0.14 0.00 -0.18 -0.04 0.93 0.85 1gjqA1 LEU 305 HD23 0.01 -0.00 -0.26 -0.04 0.89 0.60 1gjqA1 LEU 306 H -0.05 0.66 0.26 -0.55 8.37 8.69 1gjqA1 LEU 306 HA -0.08 0.25 0.88 -0.75 4.35 4.64 1gjqA1 LEU 306 HB2 -0.09 -0.07 0.23 -0.04 1.64 1.67 1gjqA1 LEU 306 HB3 -0.11 -0.02 -0.01 -0.04 1.64 1.47 1gjqA1 LEU 306 HG -0.05 0.10 -0.10 -0.04 1.64 1.55 1gjqA1 LEU 306 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.71 1gjqA1 LEU 306 HD23 -0.04 -0.01 -0.29 -0.04 0.89 0.51 1gjqA1 VAL 307 H -0.07 0.66 0.19 -0.55 8.24 8.46 1gjqA1 VAL 307 HA -0.01 0.18 0.76 -0.75 4.13 4.31 1gjqA1 VAL 307 HB 0.05 -0.11 0.13 -0.04 2.12 2.15 1gjqA1 VAL 307 HG13 0.19 0.01 -0.22 -0.04 0.97 0.91 1gjqA1 VAL 307 HG23 -0.30 0.04 -0.18 -0.04 0.95 0.47 1gjqA1 ASN 308 H -0.08 0.77 0.34 -0.55 8.53 9.02 1gjqA1 ASN 308 HA -0.36 0.17 0.66 -0.75 4.76 4.47 1gjqA1 ASN 308 HB2 -0.18 0.04 0.05 -0.04 2.88 2.75 1gjqA1 ASN 308 HB3 -0.13 -0.04 0.22 -0.04 2.79 2.81 1gjqA1 ASN 308 HD21 -0.29 -0.03 -0.03 -0.04 7.03 6.64 1gjqA1 ASN 308 HD22 -0.29 0.00 -0.14 -0.04 7.74 7.27 1gjqA1 TYR 309 H -0.74 0.61 0.29 -0.55 8.29 7.90 1gjqA1 TYR 309 HA -0.17 0.22 0.69 -0.75 4.56 4.55 1gjqA1 TYR 309 HB2 -0.44 -0.03 0.05 -0.04 3.06 2.60 1gjqA1 TYR 309 HB3 -0.21 0.02 -0.12 -0.04 2.98 2.62 1gjqA1 TYR 309 HD2 -0.40 0.03 -0.21 -0.04 7.15 6.53 1gjqA1 TYR 309 HE2 -1.23 0.03 -0.21 -0.04 6.85 5.40 1gjqA1 LYS 310 H -0.17 0.12 -0.18 -0.55 8.42 7.64 1gjqA1 LYS 310 HA 0.16 0.08 0.40 -0.75 4.32 4.20 1gjqA1 LYS 310 HB2 -0.12 -0.00 0.10 -0.04 1.87 1.81 1gjqA1 LYS 310 HB3 -0.02 0.00 0.03 -0.04 1.79 1.76 1gjqA1 LYS 310 HG2 0.08 -0.00 -0.04 -0.04 1.46 1.46 1gjqA1 LYS 310 HG3 0.15 0.01 0.05 -0.04 1.46 1.63 1gjqA1 LYS 310 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.61 1gjqA1 LYS 310 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1gjqA1 LYS 310 HE2 0.10 0.01 0.00 -0.04 2.99 3.06 1gjqA1 LYS 310 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1gjqA1 ASP 311 H -0.00 0.21 -0.24 -0.55 8.40 7.82 1gjqA1 ASP 311 HA 0.06 0.12 0.71 -0.75 4.63 4.76 1gjqA1 ASP 311 HB2 0.02 0.02 -0.04 -0.04 2.71 2.67 1gjqA1 ASP 311 HB3 -0.00 0.16 0.14 -0.04 2.70 2.96 1gjqA1 ILE 312 H 0.05 0.24 -0.08 -0.55 8.25 7.90 1gjqA1 ILE 312 HA -0.07 0.15 0.37 -0.75 4.18 3.88 1gjqA1 ILE 312 HB -0.27 0.10 -0.03 -0.04 1.89 1.65 1gjqA1 ILE 312 HG12 -0.11 0.02 -0.04 -0.04 1.49 1.31 1gjqA1 ILE 312 HG13 -0.26 -0.00 -0.03 -0.04 1.21 0.88 1gjqA1 ILE 312 HG23 0.05 0.00 -0.09 -0.04 0.93 0.86 1gjqA1 ILE 312 HD13 -0.36 -0.00 -0.12 -0.04 0.88 0.36 1gjqA1 ASP 313 H 0.01 -0.01 -0.29 -0.55 8.40 7.57 1gjqA1 ASP 313 HA -0.02 0.15 0.42 -0.75 4.63 4.43 1gjqA1 ASP 313 HB2 0.00 -0.03 -0.01 -0.04 2.71 2.63 1gjqA1 ASP 313 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.68 1gjqA1 ASN 314 H -0.01 0.08 -0.38 -0.55 8.53 7.68 1gjqA1 ASN 314 HA -0.02 0.16 0.75 -0.75 4.76 4.91 1gjqA1 ASN 314 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.91 1gjqA1 ASN 314 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1gjqA1 ASN 314 HD21 -0.00 0.00 -0.06 -0.04 7.03 6.92 1gjqA1 ASN 314 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 1gjqA1 LEU 315 H -0.02 0.15 -0.14 -0.55 8.37 7.82 1gjqA1 LEU 315 HA -0.02 0.19 0.51 -0.75 4.35 4.28 1gjqA1 LEU 315 HB2 -0.02 0.04 0.00 -0.04 1.64 1.63 1gjqA1 LEU 315 HB3 -0.00 -0.05 -0.06 -0.04 1.64 1.49 1gjqA1 LEU 315 HG 0.05 -0.01 -0.17 -0.04 1.64 1.47 1gjqA1 LEU 315 HD13 0.01 0.05 -0.07 -0.04 0.93 0.88 1gjqA1 LEU 315 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 1gjqA1 THR 316 H -0.03 0.29 0.23 -0.55 8.28 8.22 1gjqA1 THR 316 HA -0.03 0.15 0.88 -0.75 4.39 4.64 1gjqA1 THR 316 HB -0.07 -0.07 0.19 -0.04 4.32 4.32 1gjqA1 THR 316 HG23 -0.06 0.00 -0.08 -0.04 1.22 1.05 1gjqA1 VAL 317 H -0.01 0.25 0.13 -0.55 8.24 8.05 1gjqA1 VAL 317 HA -0.02 0.34 0.99 -0.75 4.13 4.69 1gjqA1 VAL 317 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 1gjqA1 VAL 317 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.64 1gjqA1 VAL 317 HG23 0.10 -0.00 -0.27 -0.04 0.95 0.73 1gjqA1 THR 318 H -0.04 0.46 0.22 -0.55 8.28 8.37 1gjqA1 THR 318 HA -0.03 0.15 0.84 -0.75 4.39 4.59 1gjqA1 THR 318 HB -0.07 -0.06 0.17 -0.04 4.32 4.31 1gjqA1 THR 318 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 1gjqA1 SER 319 H -0.02 0.21 0.05 -0.55 8.46 8.15 1gjqA1 SER 319 HA -0.02 0.15 0.79 -0.75 4.49 4.66 1gjqA1 SER 319 HB2 -0.00 -0.02 -0.09 -0.04 3.95 3.81 1gjqA1 SER 319 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 1gjqA1 ILE 320 H -0.02 0.75 0.26 -0.55 8.25 8.69 1gjqA1 ILE 320 HA -0.02 0.12 0.86 -0.75 4.18 4.39 1gjqA1 ILE 320 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1gjqA1 ILE 320 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.32 1gjqA1 ILE 320 HG13 -0.03 0.01 -0.22 -0.04 1.21 0.93 1gjqA1 ILE 320 HG23 -0.03 0.03 -0.17 -0.04 0.93 0.72 1gjqA1 ILE 320 HD13 -0.02 -0.03 -0.32 -0.04 0.88 0.47 1gjqA1 GLY 321 H -0.02 0.15 0.15 -0.55 8.43 8.16 1gjqA1 GLY 321 HA2 -0.03 0.11 0.59 -0.51 4.01 4.18 1gjqA1 GLY 321 HA3 -0.02 0.05 0.31 -0.51 4.01 3.85 1gjqA1 ALA 322 H -0.04 0.51 0.20 -0.55 8.40 8.53 1gjqA1 ALA 322 HA -0.04 0.14 0.79 -0.75 4.34 4.47 1gjqA1 ALA 322 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.27 1gjqA1 ALA 323 H -0.04 0.27 0.15 -0.55 8.40 8.24 1gjqA1 ALA 323 HA -0.02 0.13 0.56 -0.75 4.34 4.26 1gjqA1 ALA 323 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30 1gjqA1 PRO 324 HA -0.19 0.06 0.44 -0.51 4.44 4.24 1gjqA1 PRO 324 HB2 0.07 0.03 -0.02 -0.04 2.28 2.31 1gjqA1 PRO 324 HB3 -0.33 0.11 0.07 -0.04 2.02 1.83 1gjqA1 PRO 324 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1gjqA1 PRO 324 HG3 -0.08 -0.05 0.06 -0.04 2.03 1.91 1gjqA1 PRO 324 HD2 0.02 0.14 0.17 -0.04 3.68 3.97 1gjqA1 PRO 324 HD3 -0.02 0.12 0.16 -0.04 3.65 3.87 1gjqA1 PHE 325 H -0.45 0.38 0.19 -0.55 8.34 7.90 1gjqA1 PHE 325 HA -0.03 0.02 0.20 -0.75 4.62 4.06 1gjqA1 PHE 325 HB2 -0.02 0.05 -0.07 -0.04 3.15 3.08 1gjqA1 PHE 325 HB3 -0.02 -0.07 0.16 -0.04 3.06 3.09 1gjqA1 PHE 325 HD2 -0.03 -0.00 -0.20 -0.04 7.28 7.01 1gjqA1 PHE 325 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 1gjqA1 PHE 325 HZ -0.00 0.28 -0.13 -0.04 7.32 7.43 1gjqA1 LEU 326 H -0.02 0.20 0.09 -0.55 8.37 8.10 1gjqA1 LEU 326 HA 0.04 0.14 0.41 -0.75 4.35 4.19 1gjqA1 LEU 326 HB2 -0.01 -0.07 -0.14 -0.04 1.64 1.39 1gjqA1 LEU 326 HB3 0.00 0.01 -0.17 -0.04 1.64 1.44 1gjqA1 LEU 326 HG -0.03 0.19 -0.01 -0.04 1.64 1.75 1gjqA1 LEU 326 HD13 -0.03 0.01 -0.31 -0.04 0.93 0.57 1gjqA1 LEU 326 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.55 1gjqA1 HIS 327 H 0.08 0.57 0.29 -0.55 8.41 8.81 1gjqA1 HIS 327 HA 0.05 0.13 0.99 -0.75 4.63 5.04 1gjqA1 HIS 327 HB2 0.05 0.09 0.01 -0.04 3.26 3.37 1gjqA1 HIS 327 HB3 -0.02 -0.12 0.36 -0.04 3.20 3.38 1gjqA1 HIS 327 HD2 -0.14 -0.06 0.15 -0.04 6.97 6.87 1gjqA1 HIS 327 HE1 0.18 0.02 -0.00 -0.04 7.75 7.90 1gjqA1 ASP 328 H 0.10 0.14 0.31 -0.55 8.40 8.40 1gjqA1 ASP 328 HA -0.07 0.14 0.93 -0.75 4.63 4.88 1gjqA1 ASP 328 HB2 -0.03 0.23 0.25 -0.04 2.71 3.13 1gjqA1 ASP 328 HB3 -0.13 0.01 0.14 -0.04 2.70 2.68 1gjqA1 GLY 329 H 0.04 0.28 0.32 -0.55 8.43 8.52 1gjqA1 GLY 329 HA2 0.05 0.09 0.55 -0.51 4.01 4.19 1gjqA1 GLY 329 HA3 -0.34 -0.03 0.40 -0.51 4.01 3.53 1gjqA1 GLY 330 H -0.06 0.58 0.31 -0.55 8.43 8.70 1gjqA1 GLY 330 HA2 0.15 -0.01 0.57 -0.51 4.01 4.20 1gjqA1 GLY 330 HA3 0.20 0.29 0.54 -0.51 4.01 4.54 1gjqA1 TRP 331 H 0.56 0.14 0.21 -0.55 7.97 8.33 1gjqA1 TRP 331 HA 0.23 0.06 0.58 -0.75 4.62 4.73 1gjqA1 TRP 331 HB2 0.05 0.14 0.13 -0.04 3.23 3.52 1gjqA1 TRP 331 HB3 0.20 -0.11 0.11 -0.04 3.23 3.39 1gjqA1 TRP 331 HD1 -0.30 0.10 0.07 -0.04 7.22 7.05 1gjqA1 TRP 331 HE1 0.08 0.10 0.03 -0.04 10.20 10.37 1gjqA1 TRP 331 HE3 0.17 0.01 -0.59 -0.04 7.59 7.13 1gjqA1 TRP 331 HZ2 -0.01 0.32 -0.15 -0.04 7.44 7.56 1gjqA1 TRP 331 HZ3 0.06 -0.01 -0.43 -0.04 7.13 6.72 1gjqA1 TRP 331 HH2 -0.03 -0.08 -0.16 -0.04 7.19 6.88 1gjqA1 ASP 332 H 0.53 -0.03 0.27 -0.55 8.40 8.61 1gjqA1 ASP 332 HA 0.40 0.20 0.53 -0.75 4.63 5.00 1gjqA1 ASP 332 HB2 0.30 0.02 0.18 -0.04 2.71 3.17 1gjqA1 ASP 332 HB3 0.32 0.14 0.18 -0.04 2.70 3.29 1gjqA1 SER 333 H 0.22 0.14 0.12 -0.55 8.46 8.39 1gjqA1 SER 333 HA 0.12 0.27 0.40 -0.75 4.49 4.51 1gjqA1 SER 333 HB2 0.03 0.05 0.07 -0.04 3.95 4.05 1gjqA1 SER 333 HB3 0.10 0.04 0.07 -0.04 3.93 4.10 1gjqA1 SER 334 H 0.13 -0.02 -0.16 -0.55 8.46 7.86 1gjqA1 SER 334 HA -0.13 0.23 0.43 -0.75 4.49 4.27 1gjqA1 SER 334 HB2 -0.02 0.06 0.10 -0.04 3.95 4.04 1gjqA1 SER 334 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 1gjqA1 HIS 335 H 0.14 0.30 -0.44 -0.55 8.41 7.86 1gjqA1 HIS 335 HA -0.57 0.02 0.27 -0.75 4.63 3.59 1gjqA1 HIS 335 HB2 -0.54 0.15 0.02 -0.04 3.26 2.85 1gjqA1 HIS 335 HB3 -1.12 -0.06 0.21 -0.04 3.20 2.19 1gjqA1 HIS 335 HD2 -0.05 0.15 -0.01 -0.04 6.97 7.02 1gjqA1 HIS 335 HE1 -0.11 0.28 0.04 -0.04 7.75 7.92 1gjqA1 ARG 336 H -0.03 -0.18 -0.06 -0.55 8.46 7.64 1gjqA1 ARG 336 HA -0.40 0.19 0.85 -0.75 4.34 4.22 1gjqA1 ARG 336 HB2 -0.20 0.15 -0.24 -0.04 1.90 1.56 1gjqA1 ARG 336 HB3 -0.48 -0.02 -0.05 -0.04 1.80 1.20 1gjqA1 ARG 336 HG2 -0.27 -0.04 0.10 -0.04 1.67 1.41 1gjqA1 ARG 336 HG3 -0.21 0.10 -0.02 -0.04 1.67 1.50 1gjqA1 ARG 336 HD2 -1.34 0.02 -0.12 -0.04 3.22 1.73 1gjqA1 ARG 336 HD3 -0.37 -0.26 0.03 -0.04 3.22 2.58 1gjqA1 TYR 337 H 0.32 -0.08 0.14 -0.55 8.29 8.12 1gjqA1 TYR 337 HA 0.22 0.35 1.07 -0.75 4.56 5.45 1gjqA1 TYR 337 HB2 0.25 -0.05 0.14 -0.04 3.06 3.36 1gjqA1 TYR 337 HB3 -0.06 0.08 -0.10 -0.04 2.98 2.86 1gjqA1 TYR 337 HD2 0.09 -0.02 -0.10 -0.04 7.15 7.09 1gjqA1 TYR 337 HE2 0.19 0.02 -0.03 -0.04 6.85 6.99 1gjqA1 PHE 338 H 0.40 0.66 0.22 -0.55 8.34 9.07 1gjqA1 PHE 338 HA -0.10 0.13 0.52 -0.75 4.62 4.42 1gjqA1 PHE 338 HB2 -0.34 -0.02 -0.07 -0.04 3.15 2.68 1gjqA1 PHE 338 HB3 -0.11 -0.05 0.11 -0.04 3.06 2.97 1gjqA1 PHE 338 HD2 -0.33 -0.02 -0.27 -0.04 7.28 6.61 1gjqA1 PHE 338 HE2 -0.21 0.04 -0.42 -0.04 7.38 6.75 1gjqA1 PHE 338 HZ -0.17 -0.00 -0.31 -0.04 7.32 6.80 1gjqA1 MET 339 H -0.29 0.68 0.26 -0.55 8.47 8.57 1gjqA1 MET 339 HA -0.63 0.20 0.70 -0.75 4.52 4.04 1gjqA1 MET 339 HB2 -1.78 0.08 0.17 -0.04 2.15 0.58 1gjqA1 MET 339 HB3 -1.94 -0.01 -0.05 -0.04 2.03 -0.02 1gjqA1 MET 339 HG2 -0.34 0.14 -0.01 -0.04 2.63 2.39 1gjqA1 MET 339 HG3 -1.11 -0.03 -0.09 -0.04 2.56 1.29 1gjqA1 MET 339 HE3 -0.11 0.02 -0.17 -0.04 2.10 1.79 1gjqA1 THR 340 H -0.58 0.65 0.24 -0.55 8.28 8.04 1gjqA1 THR 340 HA -0.43 0.26 1.12 -0.75 4.39 4.58 1gjqA1 THR 340 HB -1.52 -0.05 -0.32 -0.04 4.32 2.39 1gjqA1 THR 340 HG23 -0.36 0.00 -0.18 -0.04 1.22 0.64 1gjqA1 ALA 341 H -0.09 0.68 0.32 -0.55 8.40 8.76 1gjqA1 ALA 341 HA -0.01 0.20 1.00 -0.75 4.34 4.77 1gjqA1 ALA 341 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1gjqA1 ALA 342 H 0.01 0.77 0.11 -0.55 8.40 8.75 1gjqA1 ALA 342 HA 0.07 0.14 0.30 -0.75 4.34 4.09 1gjqA1 ALA 342 HB3 0.03 0.07 -0.10 -0.04 1.41 1.37 1gjqA1 ASN 343 H 0.07 0.32 -0.18 -0.55 8.53 8.19 1gjqA1 ASN 343 HA 0.04 0.04 0.46 -0.75 4.76 4.54 1gjqA1 ASN 343 HB2 -0.02 -0.06 0.03 -0.04 2.88 2.78 1gjqA1 ASN 343 HB3 -0.00 0.17 0.15 -0.04 2.79 3.07 1gjqA1 ASN 343 HD21 -0.26 -0.01 0.03 -0.04 7.03 6.75 1gjqA1 ASN 343 HD22 -0.27 -0.00 0.07 -0.04 7.74 7.49 1gjqA1 ASN 344 H 0.03 0.21 -0.02 -0.55 8.53 8.20 1gjqA1 ASN 344 HA -0.09 0.09 0.54 -0.75 4.76 4.54 1gjqA1 ASN 344 HB2 -0.48 0.02 0.01 -0.04 2.88 2.38 1gjqA1 ASN 344 HB3 -0.33 0.06 0.12 -0.04 2.79 2.60 1gjqA1 ASN 344 HD21 -0.52 -0.02 0.02 -0.04 7.03 6.47 1gjqA1 ASN 344 HD22 -1.88 0.03 -0.02 -0.04 7.74 5.83 1gjqA1 SER 345 H 0.09 0.27 -0.37 -0.55 8.46 7.90 1gjqA1 SER 345 HA 0.07 0.12 0.60 -0.75 4.49 4.53 1gjqA1 SER 345 HB2 0.08 0.11 0.04 -0.04 3.95 4.13 1gjqA1 SER 345 HB3 0.06 -0.05 0.06 -0.04 3.93 3.95 1gjqA1 ASN 346 H 0.04 0.23 -0.29 -0.55 8.53 7.96 1gjqA1 ASN 346 HA 0.07 0.03 0.33 -0.75 4.76 4.44 1gjqA1 ASN 346 HB2 0.03 0.12 -0.04 -0.04 2.88 2.95 1gjqA1 ASN 346 HB3 0.05 0.06 0.06 -0.04 2.79 2.92 1gjqA1 ASN 346 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 1gjqA1 ASN 346 HD22 0.02 0.03 -0.10 -0.04 7.74 7.64 1gjqA1 LYS 347 H 0.05 0.34 -0.11 -0.55 8.42 8.14 1gjqA1 LYS 347 HA 0.05 0.28 0.88 -0.75 4.32 4.78 1gjqA1 LYS 347 HB2 0.02 -0.07 -0.17 -0.04 1.87 1.61 1gjqA1 LYS 347 HB3 0.01 -0.05 -0.17 -0.04 1.79 1.54 1gjqA1 LYS 347 HG2 0.03 0.03 -0.25 -0.04 1.46 1.23 1gjqA1 LYS 347 HG3 0.03 0.26 -0.43 -0.04 1.46 1.29 1gjqA1 LYS 347 HD2 0.01 -0.06 -0.15 -0.04 1.69 1.45 1gjqA1 LYS 347 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.43 1gjqA1 LYS 347 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1gjqA1 LYS 347 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1gjqA1 VAL 348 H 0.03 0.64 0.16 -0.55 8.24 8.52 1gjqA1 VAL 348 HA -0.02 0.17 0.86 -0.75 4.13 4.39 1gjqA1 VAL 348 HB 0.10 -0.01 -0.02 -0.04 2.12 2.14 1gjqA1 VAL 348 HG13 -0.15 -0.00 -0.34 -0.04 0.97 0.45 1gjqA1 VAL 348 HG23 0.23 -0.02 -0.30 -0.04 0.95 0.83 1gjqA1 ALA 349 H -0.15 0.63 0.23 -0.55 8.40 8.56 1gjqA1 ALA 349 HA -0.14 0.22 0.85 -0.75 4.34 4.52 1gjqA1 ALA 349 HB3 -0.13 -0.01 -0.02 -0.04 1.41 1.21 1gjqA1 VAL 350 H -0.26 0.55 0.27 -0.55 8.24 8.25 1gjqA1 VAL 350 HA -0.36 0.29 0.92 -0.75 4.13 4.23 1gjqA1 VAL 350 HB -0.81 -0.15 0.12 -0.04 2.12 1.25 1gjqA1 VAL 350 HG13 -1.30 -0.01 -0.22 -0.04 0.97 -0.60 1gjqA1 VAL 350 HG23 -0.43 0.04 -0.25 -0.04 0.95 0.27 1gjqA1 ILE 351 H -0.10 0.69 0.14 -0.55 8.25 8.43 1gjqA1 ILE 351 HA -0.04 0.23 1.01 -0.75 4.18 4.62 1gjqA1 ILE 351 HB 0.11 0.09 0.03 -0.04 1.89 2.07 1gjqA1 ILE 351 HG12 0.04 -0.01 -0.20 -0.04 1.49 1.29 1gjqA1 ILE 351 HG13 -0.00 0.07 -0.18 -0.04 1.21 1.05 1gjqA1 ILE 351 HG23 0.12 -0.02 -0.28 -0.04 0.93 0.71 1gjqA1 ILE 351 HD13 -0.05 0.02 -0.31 -0.04 0.88 0.50 1gjqA1 ASP 352 H 0.03 0.73 0.25 -0.55 8.40 8.86 1gjqA1 ASP 352 HA 0.04 0.08 0.63 -0.75 4.63 4.62 1gjqA1 ASP 352 HB2 0.17 0.09 0.03 -0.04 2.71 2.96 1gjqA1 ASP 352 HB3 0.06 -0.08 0.15 -0.04 2.70 2.79 1gjqA1 SER 353 H 0.03 0.77 0.39 -0.55 8.46 9.11 1gjqA1 SER 353 HA 0.10 0.12 0.43 -0.75 4.49 4.39 1gjqA1 SER 353 HB2 0.20 -0.09 0.09 -0.04 3.95 4.11 1gjqA1 SER 353 HB3 0.41 0.02 0.01 -0.04 3.93 4.33 1gjqA1 LYS 354 H -0.07 0.02 -0.17 -0.55 8.42 7.65 1gjqA1 LYS 354 HA 0.04 0.19 0.62 -0.75 4.32 4.42 1gjqA1 LYS 354 HB2 -0.10 0.00 0.07 -0.04 1.87 1.80 1gjqA1 LYS 354 HB3 -0.05 -0.09 0.10 -0.04 1.79 1.70 1gjqA1 LYS 354 HG2 0.02 0.03 -0.18 -0.04 1.46 1.29 1gjqA1 LYS 354 HG3 -0.05 0.06 0.02 -0.04 1.46 1.45 1gjqA1 LYS 354 HD2 -0.07 0.02 0.00 -0.04 1.69 1.60 1gjqA1 LYS 354 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1gjqA1 LYS 354 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1gjqA1 LYS 354 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1gjqA1 ASP 355 H 0.02 -0.00 -0.05 -0.55 8.40 7.82 1gjqA1 ASP 355 HA 0.04 0.19 0.49 -0.75 4.63 4.60 1gjqA1 ASP 355 HB2 0.06 -0.05 0.00 -0.04 2.71 2.67 1gjqA1 ASP 355 HB3 0.04 0.07 0.05 -0.04 2.70 2.81 1gjqA1 ARG 356 H 0.03 -0.01 -0.67 -0.55 8.46 7.26 1gjqA1 ARG 356 HA -0.01 0.12 0.22 -0.75 4.34 3.92 1gjqA1 ARG 356 HB2 -0.09 0.10 -0.04 -0.04 1.90 1.83 1gjqA1 ARG 356 HB3 -0.09 -0.06 0.04 -0.04 1.80 1.65 1gjqA1 ARG 356 HG2 -0.11 0.00 -0.14 -0.04 1.67 1.38 1gjqA1 ARG 356 HG3 -0.10 0.12 -0.49 -0.04 1.67 1.16 1gjqA1 ARG 356 HD2 -1.07 0.02 -0.10 -0.04 3.22 2.02 1gjqA1 ARG 356 HD3 -0.32 0.00 -0.12 -0.04 3.22 2.74 1gjqA1 ARG 357 H 0.01 0.21 0.05 -0.55 8.46 8.17 1gjqA1 ARG 357 HA -0.02 0.15 0.61 -0.75 4.34 4.33 1gjqA1 ARG 357 HB2 -0.01 0.04 0.02 -0.04 1.90 1.92 1gjqA1 ARG 357 HB3 -0.00 0.16 -0.24 -0.04 1.80 1.68 1gjqA1 ARG 357 HG2 0.03 -0.16 -0.35 -0.04 1.67 1.15 1gjqA1 ARG 357 HG3 0.02 -0.05 -0.38 -0.04 1.67 1.22 1gjqA1 ARG 357 HD2 0.02 0.07 -0.12 -0.04 3.22 3.14 1gjqA1 ARG 357 HD3 0.05 -0.08 -0.12 -0.04 3.22 3.03 1gjqA1 LEU 358 H -0.03 0.21 0.12 -0.55 8.37 8.13 1gjqA1 LEU 358 HA -0.08 0.13 0.80 -0.75 4.35 4.44 1gjqA1 LEU 358 HB2 -0.05 0.06 0.10 -0.04 1.64 1.70 1gjqA1 LEU 358 HB3 -0.05 -0.01 0.19 -0.04 1.64 1.73 1gjqA1 LEU 358 HG -0.09 -0.08 -0.25 -0.04 1.64 1.18 1gjqA1 LEU 358 HD13 -0.11 0.05 0.04 -0.04 0.93 0.88 1gjqA1 LEU 358 HD23 -0.05 0.08 0.00 -0.04 0.89 0.89 1gjqA1 SER 359 H -0.22 0.60 0.33 -0.55 8.46 8.63 1gjqA1 SER 359 HA -0.11 0.11 0.63 -0.75 4.49 4.37 1gjqA1 SER 359 HB2 -0.86 -0.01 0.01 -0.04 3.95 3.04 1gjqA1 SER 359 HB3 -0.62 0.01 -0.02 -0.04 3.93 3.26 1gjqA1 ALA 360 H -0.31 0.21 0.19 -0.55 8.40 7.95 1gjqA1 ALA 360 HA -0.09 0.12 0.31 -0.75 4.34 3.93 1gjqA1 ALA 360 HB3 -0.10 0.05 -0.05 -0.04 1.41 1.27 1gjqA1 LEU 361 H -0.02 0.31 0.02 -0.55 8.37 8.13 1gjqA1 LEU 361 HA -0.06 0.15 0.69 -0.75 4.35 4.38 1gjqA1 LEU 361 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.69 1gjqA1 LEU 361 HB3 -0.01 0.03 -0.04 -0.04 1.64 1.57 1gjqA1 LEU 361 HG -0.05 -0.04 -0.25 -0.04 1.64 1.26 1gjqA1 LEU 361 HD13 -0.02 0.06 -0.06 -0.04 0.93 0.87 1gjqA1 LEU 361 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.64 1gjqA1 VAL 362 H -0.01 0.66 0.15 -0.55 8.24 8.50 1gjqA1 VAL 362 HA 0.06 0.14 0.79 -0.75 4.13 4.37 1gjqA1 VAL 362 HB 0.09 -0.08 -0.03 -0.04 2.12 2.06 1gjqA1 VAL 362 HG13 0.10 0.06 -0.21 -0.04 0.97 0.88 1gjqA1 VAL 362 HG23 0.11 0.06 -0.14 -0.04 0.95 0.94 1gjqA1 ASP 363 H 0.05 0.13 0.19 -0.55 8.40 8.22 1gjqA1 ASP 363 HA 0.05 0.19 0.64 -0.75 4.63 4.75 1gjqA1 ASP 363 HB2 0.03 -0.08 0.20 -0.04 2.71 2.82 1gjqA1 ASP 363 HB3 0.03 0.09 0.07 -0.04 2.70 2.85 1gjqA1 VAL 364 H 0.08 0.58 0.20 -0.55 8.24 8.54 1gjqA1 VAL 364 HA 0.09 0.11 0.64 -0.75 4.13 4.22 1gjqA1 VAL 364 HB 0.35 -0.24 0.03 -0.04 2.12 2.22 1gjqA1 VAL 364 HG13 0.16 0.01 -0.35 -0.04 0.97 0.75 1gjqA1 VAL 364 HG23 0.16 0.06 -0.31 -0.04 0.95 0.82 1gjqA1 GLY 365 H 0.26 0.04 -0.08 -0.55 8.43 8.10 1gjqA1 GLY 365 HA2 -0.09 0.19 0.60 -0.51 4.01 4.20 1gjqA1 GLY 365 HA3 -0.48 -0.06 0.20 -0.51 4.01 3.16 1gjqA1 LYS 366 H -0.10 0.06 0.01 -0.55 8.42 7.84 1gjqA1 LYS 366 HA 0.04 0.15 0.49 -0.75 4.32 4.25 1gjqA1 LYS 366 HB2 -0.01 -0.09 -0.03 -0.04 1.87 1.70 1gjqA1 LYS 366 HB3 0.01 0.06 -0.00 -0.04 1.79 1.81 1gjqA1 LYS 366 HG2 -0.01 0.07 0.00 -0.04 1.46 1.49 1gjqA1 LYS 366 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 1gjqA1 LYS 366 HD2 -0.02 0.08 -0.03 -0.04 1.69 1.68 1gjqA1 LYS 366 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1gjqA1 LYS 366 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 1gjqA1 LYS 366 HE3 -0.05 -0.14 0.01 -0.04 2.99 2.76 1gjqA1 THR 367 H 0.05 0.26 0.23 -0.55 8.28 8.28 1gjqA1 THR 367 HA 0.04 0.41 0.49 -0.75 4.39 4.56 1gjqA1 THR 367 HB 0.03 -0.23 0.17 -0.04 4.32 4.25 1gjqA1 THR 367 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.12 1gjqA1 PRO 368 HA -0.28 0.12 0.56 -0.51 4.44 4.32 1gjqA1 PRO 368 HB2 -0.02 0.01 -0.14 -0.04 2.28 2.09 1gjqA1 PRO 368 HB3 -0.05 -0.02 -0.12 -0.04 2.02 1.79 1gjqA1 PRO 368 HG2 0.04 -0.08 -0.01 -0.04 2.03 1.94 1gjqA1 PRO 368 HG3 0.08 0.09 -0.21 -0.04 2.03 1.95 1gjqA1 PRO 368 HD2 0.07 0.24 0.32 -0.04 3.68 4.27 1gjqA1 PRO 368 HD3 0.18 0.33 -0.11 -0.04 3.65 4.01 1gjqA1 HIS 369 H -0.12 0.60 0.18 -0.55 8.41 8.52 1gjqA1 HIS 369 HA -0.02 0.07 0.79 -0.75 4.63 4.72 1gjqA1 HIS 369 HB2 -0.07 0.01 -0.09 -0.04 3.26 3.08 1gjqA1 HIS 369 HB3 -0.11 0.08 0.13 -0.04 3.20 3.26 1gjqA1 HIS 369 HD2 -0.06 -0.00 0.05 -0.04 6.97 6.90 1gjqA1 HIS 369 HE1 -0.49 -0.05 0.01 -0.04 7.75 7.19 1gjqA1 PRO 370 HA -0.09 0.03 0.79 -0.51 4.44 4.65 1gjqA1 PRO 370 HB2 0.18 0.04 -0.30 -0.04 2.28 2.16 1gjqA1 PRO 370 HB3 -0.04 0.00 -0.02 -0.04 2.02 1.92 1gjqA1 PRO 370 HG2 0.06 0.12 -0.14 -0.04 2.03 2.03 1gjqA1 PRO 370 HG3 0.28 0.06 -0.08 -0.04 2.03 2.25 1gjqA1 PRO 370 HD2 -0.11 0.10 0.12 -0.04 3.68 3.75 1gjqA1 PRO 370 HD3 0.01 0.08 -0.20 -0.04 3.65 3.49 1gjqA1 GLY 371 H -0.17 0.10 0.01 -0.55 8.43 7.82 1gjqA1 GLY 371 HA2 0.19 0.02 0.40 -0.51 4.01 4.11 1gjqA1 GLY 371 HA3 0.39 0.09 0.75 -0.51 4.01 4.72 1gjqA1 ARG 372 H 0.08 0.18 0.29 -0.55 8.46 8.45 1gjqA1 ARG 372 HA -0.00 0.29 0.43 -0.75 4.34 4.31 1gjqA1 ARG 372 HB2 -0.40 0.01 0.19 -0.04 1.90 1.66 1gjqA1 ARG 372 HB3 -1.34 -0.01 0.16 -0.04 1.80 0.57 1gjqA1 ARG 372 HG2 -0.10 0.10 0.21 -0.04 1.67 1.85 1gjqA1 ARG 372 HG3 -0.01 -0.09 -0.04 -0.04 1.67 1.48 1gjqA1 ARG 372 HD2 -0.07 0.00 0.11 -0.04 3.22 3.22 1gjqA1 ARG 372 HD3 0.06 -0.00 0.12 -0.04 3.22 3.35 1gjqA1 GLY 373 H 0.04 0.26 0.00 -0.55 8.43 8.19 1gjqA1 GLY 373 HA2 -0.26 0.08 0.42 -0.51 4.01 3.74 1gjqA1 GLY 373 HA3 -0.02 0.12 0.58 -0.51 4.01 4.18 1gjqA1 ALA 374 H -0.54 0.34 0.23 -0.55 8.40 7.88 1gjqA1 ALA 374 HA 0.19 0.10 0.92 -0.75 4.34 4.79 1gjqA1 ALA 374 HB3 0.10 0.01 -0.24 -0.04 1.41 1.24 1gjqA1 ASN 375 H 0.26 0.08 0.11 -0.55 8.53 8.43 1gjqA1 ASN 375 HA 0.14 0.26 1.07 -0.75 4.76 5.47 1gjqA1 ASN 375 HB2 0.21 0.17 0.09 -0.04 2.88 3.31 1gjqA1 ASN 375 HB3 0.18 -0.07 -0.01 -0.04 2.79 2.85 1gjqA1 ASN 375 HD21 0.66 0.49 0.07 -0.04 7.03 8.21 1gjqA1 ASN 375 HD22 0.37 0.37 -0.08 -0.04 7.74 8.36 1gjqA1 PHE 376 H -0.17 0.44 0.25 -0.55 8.34 8.31 1gjqA1 PHE 376 HA 0.05 0.13 0.55 -0.75 4.62 4.58 1gjqA1 PHE 376 HB2 0.03 0.05 -0.02 -0.04 3.15 3.16 1gjqA1 PHE 376 HB3 0.05 0.09 -0.26 -0.04 3.06 2.90 1gjqA1 PHE 376 HD2 0.02 0.06 -0.53 -0.04 7.28 6.79 1gjqA1 PHE 376 HE2 -0.02 -0.01 -0.22 -0.04 7.38 7.09 1gjqA1 PHE 376 HZ 0.03 -0.01 -0.20 -0.04 7.32 7.11 1gjqA1 VAL 377 H 0.20 0.23 0.07 -0.55 8.24 8.19 1gjqA1 VAL 377 HA -0.03 0.04 0.54 -0.75 4.13 3.93 1gjqA1 VAL 377 HB 0.08 0.03 0.08 -0.04 2.12 2.26 1gjqA1 VAL 377 HG13 0.02 -0.00 -0.28 -0.04 0.97 0.67 1gjqA1 VAL 377 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 1gjqA1 HIS 378 H 0.02 0.64 0.11 -0.55 8.41 8.64 1gjqA1 HIS 378 HA 0.20 0.16 0.48 -0.75 4.63 4.71 1gjqA1 HIS 378 HB2 -0.06 0.08 0.02 -0.04 3.26 3.25 1gjqA1 HIS 378 HB3 -0.00 -0.11 0.03 -0.04 3.20 3.07 1gjqA1 HIS 378 HD2 0.23 0.04 -0.09 -0.04 6.97 7.10 1gjqA1 HIS 378 HE1 -0.12 0.05 -0.01 -0.04 7.75 7.62 1gjqA1 PRO 379 HA 0.03 0.10 0.37 -0.51 4.44 4.43 1gjqA1 PRO 379 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.24 1gjqA1 PRO 379 HB3 -0.03 0.07 0.12 -0.04 2.02 2.15 1gjqA1 PRO 379 HG2 -0.18 -0.08 0.07 -0.04 2.03 1.80 1gjqA1 PRO 379 HG3 -0.14 0.09 0.07 -0.04 2.03 2.01 1gjqA1 PRO 379 HD2 -0.64 0.03 0.24 -0.04 3.68 3.26 1gjqA1 PRO 379 HD3 -0.10 0.29 0.21 -0.04 3.65 4.00 1gjqA1 LYS 380 H 0.47 -0.04 -0.33 -0.55 8.42 7.97 1gjqA1 LYS 380 HA -0.03 0.24 0.85 -0.75 4.32 4.62 1gjqA1 LYS 380 HB2 -0.14 -0.00 -0.03 -0.04 1.87 1.65 1gjqA1 LYS 380 HB3 -0.67 -0.08 0.07 -0.04 1.79 1.06 1gjqA1 LYS 380 HG2 -0.44 0.04 -0.25 -0.04 1.46 0.77 1gjqA1 LYS 380 HG3 -0.16 0.01 -0.01 -0.04 1.46 1.26 1gjqA1 LYS 380 HD2 -0.27 -0.02 -0.03 -0.04 1.69 1.33 1gjqA1 LYS 380 HD3 -1.11 0.00 -0.06 -0.04 1.68 0.47 1gjqA1 LYS 380 HE2 -0.09 0.02 -0.07 -0.04 2.99 2.80 1gjqA1 LYS 380 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.84 1gjqA1 TYR 381 H -0.34 -0.01 -0.03 -0.55 8.29 7.36 1gjqA1 TYR 381 HA -0.41 0.17 0.45 -0.75 4.56 4.01 1gjqA1 TYR 381 HB2 -0.53 -0.01 -0.02 -0.04 3.06 2.46 1gjqA1 TYR 381 HB3 -0.63 0.02 0.08 -0.04 2.98 2.41 1gjqA1 TYR 381 HD2 -1.62 0.00 -0.07 -0.04 7.15 5.42 1gjqA1 TYR 381 HE2 -0.27 0.00 -0.07 -0.04 6.85 6.47 1gjqA1 GLY 382 H -0.00 0.28 -0.46 -0.55 8.43 7.70 1gjqA1 GLY 382 HA2 -0.21 0.08 0.21 -0.51 4.01 3.57 1gjqA1 GLY 382 HA3 -0.94 0.10 0.52 -0.51 4.01 3.19 1gjqA1 PRO 383 HA -0.09 0.08 0.53 -0.51 4.44 4.45 1gjqA1 PRO 383 HB2 -0.05 -0.10 0.06 -0.04 2.28 2.15 1gjqA1 PRO 383 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1gjqA1 PRO 383 HG2 -0.01 0.01 0.04 -0.04 2.03 2.04 1gjqA1 PRO 383 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 1gjqA1 PRO 383 HD2 -0.29 0.07 0.19 -0.04 3.68 3.61 1gjqA1 PRO 383 HD3 -0.25 0.14 0.16 -0.04 3.65 3.66 1gjqA1 VAL 384 H -0.21 0.59 0.42 -0.55 8.24 8.49 1gjqA1 VAL 384 HA -0.04 0.18 0.95 -0.75 4.13 4.47 1gjqA1 VAL 384 HB -0.16 -0.06 -0.00 -0.04 2.12 1.85 1gjqA1 VAL 384 HG13 -0.14 0.01 -0.39 -0.04 0.97 0.41 1gjqA1 VAL 384 HG23 -0.75 -0.01 -0.05 -0.04 0.95 0.10 1gjqA1 TRP 385 H 0.18 0.59 0.34 -0.55 7.97 8.54 1gjqA1 TRP 385 HA 0.05 0.18 0.77 -0.75 4.62 4.86 1gjqA1 TRP 385 HB2 0.13 -0.09 -0.02 -0.04 3.23 3.21 1gjqA1 TRP 385 HB3 0.10 0.00 0.06 -0.04 3.23 3.35 1gjqA1 TRP 385 HD1 0.24 0.02 -0.08 -0.04 7.22 7.36 1gjqA1 TRP 385 HE1 0.17 0.31 -0.00 -0.04 10.20 10.64 1gjqA1 TRP 385 HE3 0.06 -0.07 -0.28 -0.04 7.59 7.26 1gjqA1 TRP 385 HZ2 -0.02 0.01 -0.22 -0.04 7.44 7.17 1gjqA1 TRP 385 HZ3 -0.00 -0.05 -0.28 -0.04 7.13 6.76 1gjqA1 TRP 385 HH2 -0.06 -0.06 -0.25 -0.04 7.19 6.78 1gjqA1 SER 386 H -0.52 0.51 0.31 -0.55 8.46 8.21 1gjqA1 SER 386 HA -0.25 0.39 1.22 -0.75 4.49 5.10 1gjqA1 SER 386 HB2 -0.10 -0.02 -0.05 -0.04 3.95 3.75 1gjqA1 SER 386 HB3 0.03 -0.05 -0.10 -0.04 3.93 3.77 1gjqA1 THR 387 H -0.23 0.51 0.27 -0.55 8.28 8.29 1gjqA1 THR 387 HA -0.38 0.08 0.65 -0.75 4.39 3.98 1gjqA1 THR 387 HB -0.66 0.07 -0.20 -0.04 4.32 3.49 1gjqA1 THR 387 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.97 1gjqA1 SER 388 H -0.15 0.20 0.05 -0.55 8.46 8.01 1gjqA1 SER 388 HA 0.04 0.23 0.85 -0.75 4.49 4.86 1gjqA1 SER 388 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 1gjqA1 SER 388 HB3 0.00 -0.04 -0.05 -0.04 3.93 3.80 1gjqA1 HIS 389 H 0.15 0.28 0.16 -0.55 8.41 8.46 1gjqA1 HIS 389 HA 0.04 0.13 1.04 -0.75 4.63 5.08 1gjqA1 HIS 389 HB2 0.01 0.07 -0.03 -0.04 3.26 3.27 1gjqA1 HIS 389 HB3 0.02 0.22 0.01 -0.04 3.20 3.40 1gjqA1 HIS 389 HD2 0.02 0.12 -0.85 -0.04 6.97 6.22 1gjqA1 HIS 389 HE1 0.00 -0.10 -0.23 -0.04 7.75 7.38 1gjqA1 LEU 390 H 0.10 0.72 0.41 -0.55 8.37 9.05 1gjqA1 LEU 390 HA 0.04 -0.04 0.92 -0.75 4.35 4.51 1gjqA1 LEU 390 HB2 0.02 0.11 0.21 -0.04 1.64 1.95 1gjqA1 LEU 390 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.57 1gjqA1 LEU 390 HG -0.05 0.21 0.00 -0.04 1.64 1.76 1gjqA1 LEU 390 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1gjqA1 LEU 390 HD23 0.03 -0.06 -0.09 -0.04 0.89 0.72 1gjqA1 GLY 391 H 0.08 0.45 0.18 -0.55 8.43 8.60 1gjqA1 GLY 391 HA2 0.01 0.11 0.55 -0.51 4.01 4.17 1gjqA1 GLY 391 HA3 0.02 -0.03 0.19 -0.51 4.01 3.68 1gjqA1 ASP 392 H 0.07 0.22 -0.18 -0.55 8.40 7.96 1gjqA1 ASP 392 HA 0.00 0.16 0.50 -0.75 4.63 4.54 1gjqA1 ASP 392 HB2 -0.03 -0.09 0.15 -0.04 2.71 2.70 1gjqA1 ASP 392 HB3 -0.03 0.15 -0.09 -0.04 2.70 2.69 1gjqA1 GLY 393 H 0.00 0.16 0.04 -0.55 8.43 8.08 1gjqA1 GLY 393 HA2 0.04 0.36 0.30 -0.51 4.01 4.20 1gjqA1 GLY 393 HA3 0.03 0.05 0.18 -0.51 4.01 3.76 1gjqA1 SER 394 H -0.05 -0.04 -0.29 -0.55 8.46 7.54 1gjqA1 SER 394 HA 0.03 0.24 0.58 -0.75 4.49 4.58 1gjqA1 SER 394 HB2 -0.05 0.07 0.00 -0.04 3.95 3.93 1gjqA1 SER 394 HB3 -0.08 -0.05 0.02 -0.04 3.93 3.78 1gjqA1 ILE 395 H 0.03 0.54 0.31 -0.55 8.25 8.59 1gjqA1 ILE 395 HA 0.13 0.27 0.89 -0.75 4.18 4.72 1gjqA1 ILE 395 HB -0.09 -0.11 0.05 -0.04 1.89 1.70 1gjqA1 ILE 395 HG12 -0.02 -0.03 -0.13 -0.04 1.49 1.27 1gjqA1 ILE 395 HG13 0.05 0.07 -0.52 -0.04 1.21 0.77 1gjqA1 ILE 395 HG23 -0.10 -0.00 -0.29 -0.04 0.93 0.50 1gjqA1 ILE 395 HD13 -0.11 -0.02 -0.29 -0.04 0.88 0.41 1gjqA1 SER 396 H 0.16 0.50 0.19 -0.55 8.46 8.77 1gjqA1 SER 396 HA 0.05 0.19 0.86 -0.75 4.49 4.83 1gjqA1 SER 396 HB2 0.14 -0.01 0.05 -0.04 3.95 4.09 1gjqA1 SER 396 HB3 0.11 0.08 -0.06 -0.04 3.93 4.02 1gjqA1 LEU 397 H 0.00 0.57 0.29 -0.55 8.37 8.68 1gjqA1 LEU 397 HA -0.00 0.16 0.77 -0.75 4.35 4.51 1gjqA1 LEU 397 HB2 -0.06 -0.10 0.12 -0.04 1.64 1.56 1gjqA1 LEU 397 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 1gjqA1 LEU 397 HG 0.06 0.05 -0.30 -0.04 1.64 1.41 1gjqA1 LEU 397 HD13 0.27 -0.01 -0.18 -0.04 0.93 0.96 1gjqA1 LEU 397 HD23 0.18 0.01 -0.25 -0.04 0.89 0.79 1gjqA1 ILE 398 H 0.12 0.70 0.27 -0.55 8.25 8.79 1gjqA1 ILE 398 HA 0.04 0.29 1.09 -0.75 4.18 4.85 1gjqA1 ILE 398 HB 0.42 0.02 0.05 -0.04 1.89 2.34 1gjqA1 ILE 398 HG12 0.16 0.03 -0.28 -0.04 1.49 1.36 1gjqA1 ILE 398 HG13 0.20 -0.10 -0.48 -0.04 1.21 0.78 1gjqA1 ILE 398 HG23 0.24 0.03 -0.28 -0.04 0.93 0.88 1gjqA1 ILE 398 HD13 0.40 0.00 -0.23 -0.04 0.88 1.01 1gjqA1 GLY 399 H -0.05 0.43 0.29 -0.55 8.43 8.56 1gjqA1 GLY 399 HA2 -0.10 0.15 0.48 -0.51 4.01 4.03 1gjqA1 GLY 399 HA3 -0.12 0.17 0.27 -0.51 4.01 3.82 1gjqA1 THR 400 H -0.12 0.72 0.29 -0.55 8.28 8.62 1gjqA1 THR 400 HA -0.66 0.19 0.97 -0.75 4.39 4.14 1gjqA1 THR 400 HB 0.17 -0.13 0.19 -0.04 4.32 4.51 1gjqA1 THR 400 HG23 0.31 0.06 -0.18 -0.04 1.22 1.37 1gjqA1 ASP 401 H -0.31 0.24 -0.14 -0.55 8.40 7.65 1gjqA1 ASP 401 HA -0.07 0.19 0.93 -0.75 4.63 4.92 1gjqA1 ASP 401 HB2 -0.03 0.04 -0.04 -0.04 2.71 2.65 1gjqA1 ASP 401 HB3 0.00 0.10 0.17 -0.04 2.70 2.93 1gjqA1 PRO 402 HA -0.21 0.14 0.39 -0.51 4.44 4.25 1gjqA1 PRO 402 HB2 0.06 0.01 -0.03 -0.04 2.28 2.28 1gjqA1 PRO 402 HB3 -0.01 0.10 0.03 -0.04 2.02 2.10 1gjqA1 PRO 402 HG2 0.15 0.03 -0.02 -0.04 2.03 2.15 1gjqA1 PRO 402 HG3 -0.50 0.07 -0.11 -0.04 2.03 1.45 1gjqA1 PRO 402 HD2 0.06 0.05 0.17 -0.04 3.68 3.92 1gjqA1 PRO 402 HD3 -0.32 0.29 -0.18 -0.04 3.65 3.40 1gjqA1 LYS 403 H 0.02 0.05 -0.14 -0.55 8.42 7.80 1gjqA1 LYS 403 HA 0.01 0.15 0.45 -0.75 4.32 4.17 1gjqA1 LYS 403 HB2 0.05 0.01 0.09 -0.04 1.87 1.97 1gjqA1 LYS 403 HB3 0.04 -0.10 0.13 -0.04 1.79 1.82 1gjqA1 LYS 403 HG2 0.01 0.03 -0.17 -0.04 1.46 1.29 1gjqA1 LYS 403 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 1gjqA1 LYS 403 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1gjqA1 LYS 403 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1gjqA1 LYS 403 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1gjqA1 LYS 403 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1gjqA1 ASN 404 H 0.04 0.02 -0.04 -0.55 8.53 8.00 1gjqA1 ASN 404 HA -0.09 0.22 0.67 -0.75 4.76 4.81 1gjqA1 ASN 404 HB2 0.12 -0.02 0.04 -0.04 2.88 2.98 1gjqA1 ASN 404 HB3 -0.13 0.05 0.10 -0.04 2.79 2.77 1gjqA1 ASN 404 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1gjqA1 ASN 404 HD22 0.07 0.01 0.01 -0.04 7.74 7.78 1gjqA1 HIS 405 H 0.05 0.15 -0.35 -0.55 8.41 7.71 1gjqA1 HIS 405 HA -0.05 0.18 0.76 -0.75 4.63 4.76 1gjqA1 HIS 405 HB2 -0.01 -0.02 0.18 -0.04 3.26 3.37 1gjqA1 HIS 405 HB3 0.14 -0.03 0.17 -0.04 3.20 3.44 1gjqA1 HIS 405 HD2 0.25 0.04 -0.12 -0.04 6.97 7.10 1gjqA1 HIS 405 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.65 1gjqA1 PRO 406 HA -0.14 0.02 0.46 -0.51 4.44 4.26 1gjqA1 PRO 406 HB2 -0.07 -0.00 0.02 -0.04 2.28 2.18 1gjqA1 PRO 406 HB3 -0.07 0.25 0.18 -0.04 2.02 2.34 1gjqA1 PRO 406 HG2 -0.11 -0.05 0.02 -0.04 2.03 1.85 1gjqA1 PRO 406 HG3 -0.07 0.07 0.04 -0.04 2.03 2.03 1gjqA1 PRO 406 HD2 -0.12 0.14 -0.22 -0.04 3.68 3.44 1gjqA1 PRO 406 HD3 -0.07 0.33 -0.30 -0.04 3.65 3.57 1gjqA1 GLN 407 H -0.21 0.12 -0.28 -0.55 8.47 7.54 1gjqA1 GLN 407 HA -0.15 0.13 0.48 -0.75 4.36 4.06 1gjqA1 GLN 407 HB2 -0.30 0.02 0.07 -0.04 2.15 1.90 1gjqA1 GLN 407 HB3 -0.24 -0.02 0.05 -0.04 2.02 1.77 1gjqA1 GLN 407 HG2 -1.61 0.06 -0.25 -0.04 2.40 0.56 1gjqA1 GLN 407 HG3 -0.66 -0.00 -0.06 -0.04 2.39 1.63 1gjqA1 GLN 407 HE21 -0.17 0.06 0.03 -0.04 6.97 6.85 1gjqA1 GLN 407 HE22 -0.30 0.00 -0.02 -0.04 7.69 7.33 1gjqA1 TYR 408 H -0.12 0.27 -0.30 -0.55 8.29 7.59 1gjqA1 TYR 408 HA -0.08 0.19 0.80 -0.75 4.56 4.72 1gjqA1 TYR 408 HB2 -0.02 0.11 0.08 -0.04 3.06 3.20 1gjqA1 TYR 408 HB3 -0.09 -0.08 0.12 -0.04 2.98 2.88 1gjqA1 TYR 408 HD2 0.08 0.10 -0.03 -0.04 7.15 7.26 1gjqA1 TYR 408 HE2 0.14 0.05 -0.06 -0.04 6.85 6.94 1gjqA1 ALA 409 H -0.18 0.16 -0.14 -0.55 8.40 7.70 1gjqA1 ALA 409 HA -0.66 -0.05 0.19 -0.75 4.34 3.07 1gjqA1 ALA 409 HB3 -0.81 0.04 -0.13 -0.04 1.41 0.47 1gjqA1 TRP 410 H -0.56 0.51 0.22 -0.55 7.97 7.59 1gjqA1 TRP 410 HA -0.03 0.01 0.25 -0.75 4.62 4.10 1gjqA1 TRP 410 HB2 -0.03 0.13 0.00 -0.04 3.23 3.29 1gjqA1 TRP 410 HB3 -0.05 -0.08 0.00 -0.04 3.23 3.06 1gjqA1 TRP 410 HD1 -0.05 0.12 -0.20 -0.04 7.22 7.06 1gjqA1 TRP 410 HE1 -0.11 -0.01 -0.11 -0.04 10.20 9.92 1gjqA1 TRP 410 HE3 -0.11 0.07 -0.03 -0.04 7.59 7.48 1gjqA1 TRP 410 HZ2 -1.04 -0.04 -0.10 -0.04 7.44 6.21 1gjqA1 TRP 410 HZ3 -0.19 -0.01 -0.05 -0.04 7.13 6.84 1gjqA1 TRP 410 HH2 -1.19 -0.05 -0.05 -0.04 7.19 5.86 1gjqA1 LYS 411 H 0.02 0.32 -0.06 -0.55 8.42 8.14 1gjqA1 LYS 411 HA 0.07 0.16 0.89 -0.75 4.32 4.68 1gjqA1 LYS 411 HB2 0.02 0.07 -0.03 -0.04 1.87 1.89 1gjqA1 LYS 411 HB3 0.01 -0.00 -0.10 -0.04 1.79 1.66 1gjqA1 LYS 411 HG2 0.05 -0.02 -0.13 -0.04 1.46 1.33 1gjqA1 LYS 411 HG3 0.03 0.19 -0.46 -0.04 1.46 1.18 1gjqA1 LYS 411 HD2 0.06 0.09 -0.00 -0.04 1.69 1.80 1gjqA1 LYS 411 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.56 1gjqA1 LYS 411 HE2 -0.01 0.07 -0.15 -0.04 2.99 2.86 1gjqA1 LYS 411 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 1gjqA1 LYS 412 H 0.03 0.20 0.07 -0.55 8.42 8.16 1gjqA1 LYS 412 HA 0.01 0.13 0.64 -0.75 4.32 4.34 1gjqA1 LYS 412 HB2 0.05 0.12 0.13 -0.04 1.87 2.12 1gjqA1 LYS 412 HB3 0.01 -0.02 0.22 -0.04 1.79 1.95 1gjqA1 LYS 412 HG2 0.01 0.04 0.04 -0.04 1.46 1.52 1gjqA1 LYS 412 HG3 0.06 -0.02 0.02 -0.04 1.46 1.47 1gjqA1 LYS 412 HD2 -0.01 -0.01 -0.12 -0.04 1.69 1.51 1gjqA1 LYS 412 HD3 0.01 -0.07 -0.10 -0.04 1.68 1.48 1gjqA1 LYS 412 HE2 0.02 -0.06 -0.11 -0.04 2.99 2.79 1gjqA1 LYS 412 HE3 0.02 0.11 -0.00 -0.04 2.99 3.07 1gjqA1 VAL 413 H -0.15 0.43 0.34 -0.55 8.24 8.32 1gjqA1 VAL 413 HA -0.38 0.04 0.46 -0.75 4.13 3.50 1gjqA1 VAL 413 HB -0.30 0.09 0.21 -0.04 2.12 2.08 1gjqA1 VAL 413 HG13 -0.61 -0.01 -0.10 -0.04 0.97 0.22 1gjqA1 VAL 413 HG23 -0.81 -0.00 0.05 -0.04 0.95 0.15 1gjqA1 ALA 414 H -0.21 0.32 0.14 -0.55 8.40 8.10 1gjqA1 ALA 414 HA -0.10 0.17 0.69 -0.75 4.34 4.35 1gjqA1 ALA 414 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.27 1gjqA1 GLU 415 H 0.03 0.26 0.17 -0.55 8.60 8.51 1gjqA1 GLU 415 HA 0.01 0.29 0.99 -0.75 4.29 4.83 1gjqA1 GLU 415 HB2 0.00 -0.01 -0.20 -0.04 2.09 1.84 1gjqA1 GLU 415 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.94 1gjqA1 GLU 415 HG2 0.01 0.02 -0.04 -0.04 2.34 2.30 1gjqA1 GLU 415 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 1gjqA1 LEU 416 H 0.00 0.60 0.35 -0.55 8.37 8.77 1gjqA1 LEU 416 HA 0.08 0.20 0.82 -0.75 4.35 4.70 1gjqA1 LEU 416 HB2 -0.22 -0.04 0.01 -0.04 1.64 1.34 1gjqA1 LEU 416 HB3 -0.28 0.04 0.00 -0.04 1.64 1.36 1gjqA1 LEU 416 HG -0.02 -0.07 -0.28 -0.04 1.64 1.23 1gjqA1 LEU 416 HD13 -0.50 -0.01 -0.16 -0.04 0.93 0.22 1gjqA1 LEU 416 HD23 0.07 0.03 -0.00 -0.04 0.89 0.94 1gjqA1 GLN 417 H 0.27 0.23 0.12 -0.55 8.47 8.54 1gjqA1 GLN 417 HA 0.12 0.18 1.03 -0.75 4.36 4.94 1gjqA1 GLN 417 HB2 0.20 -0.01 0.09 -0.04 2.15 2.39 1gjqA1 GLN 417 HB3 0.15 0.09 -0.02 -0.04 2.02 2.20 1gjqA1 GLN 417 HG2 0.10 -0.01 -0.21 -0.04 2.40 2.23 1gjqA1 GLN 417 HG3 0.08 0.00 -0.08 -0.04 2.39 2.36 1gjqA1 GLN 417 HE21 0.02 -0.07 -0.13 -0.04 6.97 6.74 1gjqA1 GLN 417 HE22 0.05 -0.01 -0.39 -0.04 7.69 7.30 1gjqA1 GLY 418 H 0.11 0.74 0.20 -0.55 8.43 8.94 1gjqA1 GLY 418 HA2 -0.14 0.12 0.75 -0.51 4.01 4.22 1gjqA1 GLY 418 HA3 0.00 0.04 0.35 -0.51 4.01 3.90 1gjqA1 GLN 419 H -0.29 0.16 0.12 -0.55 8.47 7.91 1gjqA1 GLN 419 HA 0.03 0.07 0.35 -0.75 4.36 4.05 1gjqA1 GLN 419 HB2 -0.09 0.08 0.01 -0.04 2.15 2.11 1gjqA1 GLN 419 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.92 1gjqA1 GLN 419 HG2 -0.33 -0.02 -0.05 -0.04 2.40 1.96 1gjqA1 GLN 419 HG3 -0.34 -0.00 -0.00 -0.04 2.39 2.00 1gjqA1 GLN 419 HE21 -0.09 -0.01 -0.30 -0.04 6.97 6.53 1gjqA1 GLN 419 HE22 -0.12 0.00 -0.26 -0.04 7.69 7.27 1gjqA1 GLY 420 H -0.02 0.20 -0.10 -0.55 8.43 7.97 1gjqA1 GLY 420 HA2 0.02 -0.05 0.20 -0.51 4.01 3.67 1gjqA1 GLY 420 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 1gjqA1 GLY 421 H 0.02 0.06 -0.02 -0.55 8.43 7.94 1gjqA1 GLY 421 HA2 0.04 0.30 0.23 -0.51 4.01 4.07 1gjqA1 GLY 421 HA3 0.02 0.08 0.10 -0.51 4.01 3.71 1gjqA1 GLY 422 H 0.04 0.39 0.31 -0.55 8.43 8.63 1gjqA1 GLY 422 HA2 0.09 0.05 0.28 -0.51 4.01 3.92 1gjqA1 GLY 422 HA3 0.08 0.09 0.30 -0.51 4.01 3.97 1gjqA1 SER 423 H 0.04 0.37 0.12 -0.55 8.46 8.44 1gjqA1 SER 423 HA 0.01 -0.03 0.57 -0.75 4.49 4.28 1gjqA1 SER 423 HB2 0.03 0.10 0.14 -0.04 3.95 4.18 1gjqA1 SER 423 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 1gjqA1 LEU 424 H -0.03 -0.05 0.12 -0.55 8.37 7.87 1gjqA1 LEU 424 HA -0.47 0.24 0.87 -0.75 4.35 4.23 1gjqA1 LEU 424 HB2 -0.12 -0.06 0.03 -0.04 1.64 1.45 1gjqA1 LEU 424 HB3 -0.45 -0.03 -0.00 -0.04 1.64 1.12 1gjqA1 LEU 424 HG -0.66 -0.01 -0.01 -0.04 1.64 0.92 1gjqA1 LEU 424 HD13 -0.33 0.03 -0.10 -0.04 0.93 0.48 1gjqA1 LEU 424 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.95 1gjqA1 PHE 425 H 0.09 -0.03 0.24 -0.55 8.34 8.09 1gjqA1 PHE 425 HA 0.10 0.31 0.98 -0.75 4.62 5.26 1gjqA1 PHE 425 HB2 0.06 -0.16 0.19 -0.04 3.15 3.20 1gjqA1 PHE 425 HB3 0.06 0.17 0.10 -0.04 3.06 3.35 1gjqA1 PHE 425 HD2 0.05 -0.10 0.11 -0.04 7.28 7.30 1gjqA1 PHE 425 HE2 0.08 -0.02 0.03 -0.04 7.38 7.43 1gjqA1 PHE 425 HZ 0.14 0.04 0.01 -0.04 7.32 7.46 1gjqA1 ILE 426 H 0.17 0.35 0.28 -0.55 8.25 8.49 1gjqA1 ILE 426 HA 0.16 0.31 1.05 -0.75 4.18 4.95 1gjqA1 ILE 426 HB 0.01 -0.07 -0.06 -0.04 1.89 1.73 1gjqA1 ILE 426 HG12 0.05 -0.03 -0.21 -0.04 1.49 1.27 1gjqA1 ILE 426 HG13 0.09 0.16 -0.03 -0.04 1.21 1.38 1gjqA1 ILE 426 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.68 1gjqA1 ILE 426 HD13 -0.06 -0.02 -0.25 -0.04 0.88 0.50 1gjqA1 LYS 427 H 0.24 0.61 0.34 -0.55 8.42 9.05 1gjqA1 LYS 427 HA 0.22 0.15 0.80 -0.75 4.32 4.74 1gjqA1 LYS 427 HB2 0.19 0.03 -0.29 -0.04 1.87 1.76 1gjqA1 LYS 427 HB3 0.32 -0.13 -0.07 -0.04 1.79 1.87 1gjqA1 LYS 427 HG2 0.27 -0.08 -0.19 -0.04 1.46 1.42 1gjqA1 LYS 427 HG3 0.38 0.04 0.11 -0.04 1.46 1.94 1gjqA1 LYS 427 HD2 0.18 0.09 0.29 -0.04 1.69 2.21 1gjqA1 LYS 427 HD3 0.10 0.08 0.13 -0.04 1.68 1.95 1gjqA1 LYS 427 HE2 0.17 -0.15 0.18 -0.04 2.99 3.15 1gjqA1 LYS 427 HE3 0.24 0.07 0.23 -0.04 2.99 3.49 1gjqA1 THR 428 H 0.24 0.35 0.30 -0.55 8.28 8.62 1gjqA1 THR 428 HA 0.36 0.16 0.57 -0.75 4.39 4.73 1gjqA1 THR 428 HB 0.14 -0.01 -0.08 -0.04 4.32 4.33 1gjqA1 THR 428 HG23 0.21 -0.03 -0.24 -0.04 1.22 1.12 1gjqA1 HIS 429 H -0.01 0.40 0.23 -0.55 8.41 8.48 1gjqA1 HIS 429 HA -0.16 0.18 0.61 -0.75 4.63 4.51 1gjqA1 HIS 429 HB2 -1.44 0.04 -0.14 -0.04 3.26 1.69 1gjqA1 HIS 429 HB3 -0.51 -0.08 0.07 -0.04 3.20 2.64 1gjqA1 HIS 429 HD2 -0.08 0.04 0.04 -0.04 6.97 6.93 1gjqA1 HIS 429 HE1 0.02 0.06 -0.02 -0.04 7.75 7.76 1gjqA1 PRO 430 HA 0.01 0.12 0.57 -0.51 4.44 4.63 1gjqA1 PRO 430 HB2 -0.06 -0.03 0.15 -0.04 2.28 2.30 1gjqA1 PRO 430 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1gjqA1 PRO 430 HG2 -0.21 0.07 0.11 -0.04 2.03 1.96 1gjqA1 PRO 430 HG3 -0.10 0.08 0.11 -0.04 2.03 2.08 1gjqA1 PRO 430 HD2 -1.11 0.10 0.22 -0.04 3.68 2.85 1gjqA1 PRO 430 HD3 -0.26 0.15 0.08 -0.04 3.65 3.58 1gjqA1 LYS 431 H 0.48 0.09 -0.09 -0.55 8.42 8.34 1gjqA1 LYS 431 HA 0.10 0.09 0.40 -0.75 4.32 4.16 1gjqA1 LYS 431 HB2 0.12 0.02 0.04 -0.04 1.87 2.01 1gjqA1 LYS 431 HB3 0.09 -0.03 0.09 -0.04 1.79 1.90 1gjqA1 LYS 431 HG2 0.24 -0.09 0.06 -0.04 1.46 1.63 1gjqA1 LYS 431 HG3 0.14 0.18 0.08 -0.04 1.46 1.81 1gjqA1 LYS 431 HD2 0.06 -0.02 0.03 -0.04 1.69 1.73 1gjqA1 LYS 431 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 1gjqA1 LYS 431 HE2 0.07 -0.00 0.00 -0.04 2.99 3.02 1gjqA1 LYS 431 HE3 0.06 0.02 0.03 -0.04 2.99 3.06 1gjqA1 SER 432 H 0.17 0.10 -0.43 -0.55 8.46 7.74 1gjqA1 SER 432 HA 0.15 0.11 0.75 -0.75 4.49 4.75 1gjqA1 SER 432 HB2 0.31 0.10 0.06 -0.04 3.95 4.39 1gjqA1 SER 432 HB3 0.13 -0.02 0.16 -0.04 3.93 4.15 1gjqA1 SER 433 H 0.02 0.15 0.14 -0.55 8.46 8.23 1gjqA1 SER 433 HA -0.06 0.24 0.78 -0.75 4.49 4.70 1gjqA1 SER 433 HB2 -0.13 -0.12 0.17 -0.04 3.95 3.83 1gjqA1 SER 433 HB3 -0.06 0.09 -0.01 -0.04 3.93 3.92 1gjqA1 HIS 434 H 0.14 0.10 -0.10 -0.55 8.41 8.00 1gjqA1 HIS 434 HA -0.05 0.31 1.07 -0.75 4.63 5.21 1gjqA1 HIS 434 HB2 0.18 -0.07 0.02 -0.04 3.26 3.35 1gjqA1 HIS 434 HB3 -0.39 0.02 -0.04 -0.04 3.20 2.74 1gjqA1 HIS 434 HD2 -0.06 0.10 -0.12 -0.04 6.97 6.84 1gjqA1 HIS 434 HE1 0.07 0.10 -0.05 -0.04 7.75 7.83 1gjqA1 LEU 435 H 0.02 0.44 0.22 -0.55 8.37 8.51 1gjqA1 LEU 435 HA 0.15 0.32 0.92 -0.75 4.35 4.99 1gjqA1 LEU 435 HB2 -0.19 0.00 -0.23 -0.04 1.64 1.18 1gjqA1 LEU 435 HB3 0.04 -0.10 0.05 -0.04 1.64 1.58 1gjqA1 LEU 435 HG 0.01 0.03 -0.28 -0.04 1.64 1.36 1gjqA1 LEU 435 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.67 1gjqA1 LEU 435 HD23 -0.32 -0.01 -0.20 -0.04 0.89 0.32 1gjqA1 TYR 436 H 0.44 0.69 0.30 -0.55 8.29 9.17 1gjqA1 TYR 436 HA 0.22 0.34 1.00 -0.75 4.56 5.36 1gjqA1 TYR 436 HB2 0.21 -0.03 0.09 -0.04 3.06 3.29 1gjqA1 TYR 436 HB3 0.29 0.01 -0.01 -0.04 2.98 3.23 1gjqA1 TYR 436 HD2 0.29 0.10 -0.13 -0.04 7.15 7.37 1gjqA1 TYR 436 HE2 0.21 -0.00 -0.17 -0.04 6.85 6.85 1gjqA1 VAL 437 H 0.25 0.58 0.36 -0.55 8.24 8.87 1gjqA1 VAL 437 HA 0.20 0.27 0.97 -0.75 4.13 4.82 1gjqA1 VAL 437 HB 0.11 -0.00 0.12 -0.04 2.12 2.31 1gjqA1 VAL 437 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.95 1gjqA1 VAL 437 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 1gjqA1 ASP 438 H 0.18 0.37 0.33 -0.55 8.40 8.73 1gjqA1 ASP 438 HA 0.08 0.19 0.80 -0.75 4.63 4.94 1gjqA1 ASP 438 HB2 0.10 0.15 0.24 -0.04 2.71 3.17 1gjqA1 ASP 438 HB3 0.21 0.02 0.07 -0.04 2.70 2.96 1gjqA1 THR 439 H 0.01 0.32 0.23 -0.55 8.28 8.29 1gjqA1 THR 439 HA 0.01 0.07 0.36 -0.75 4.39 4.08 1gjqA1 THR 439 HB -0.01 -0.05 0.02 -0.04 4.32 4.24 1gjqA1 THR 439 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1gjqA1 THR 440 H -0.01 -0.06 0.23 -0.55 8.28 7.89 1gjqA1 THR 440 HA -0.10 0.16 0.54 -0.75 4.39 4.23 1gjqA1 THR 440 HB -0.29 -0.04 0.15 -0.04 4.32 4.10 1gjqA1 THR 440 HG23 -0.35 -0.00 -0.12 -0.04 1.22 0.71 1gjqA1 PHE 441 H 0.03 0.42 -0.02 -0.55 8.34 8.22 1gjqA1 PHE 441 HA -0.01 0.20 0.81 -0.75 4.62 4.87 1gjqA1 PHE 441 HB2 -0.02 0.00 0.09 -0.04 3.15 3.18 1gjqA1 PHE 441 HB3 -0.01 -0.02 0.18 -0.04 3.06 3.16 1gjqA1 PHE 441 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.22 1gjqA1 PHE 441 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.36 1gjqA1 PHE 441 HZ 0.42 -0.01 -0.04 -0.04 7.32 7.65 1gjqA1 ASN 442 H 0.03 0.55 -0.19 -0.55 8.53 8.37 1gjqA1 ASN 442 HA 0.04 0.05 0.40 -0.75 4.76 4.50 1gjqA1 ASN 442 HB2 0.01 0.17 0.09 -0.04 2.88 3.10 1gjqA1 ASN 442 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.81 1gjqA1 ASN 442 HD21 0.00 -0.14 -0.04 -0.04 7.03 6.81 1gjqA1 ASN 442 HD22 0.01 0.52 -0.11 -0.04 7.74 8.12 1gjqA1 PRO 443 HA 0.00 0.11 0.41 -0.51 4.44 4.45 1gjqA1 PRO 443 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.20 1gjqA1 PRO 443 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1gjqA1 PRO 443 HG2 -0.00 -0.06 0.06 -0.04 2.03 1.99 1gjqA1 PRO 443 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 1gjqA1 PRO 443 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1gjqA1 PRO 443 HD3 0.02 0.23 0.20 -0.04 3.65 4.06 1gjqA1 ASP 444 H -0.01 0.07 -0.39 -0.55 8.40 7.52 1gjqA1 ASP 444 HA -0.02 0.10 0.70 -0.75 4.63 4.65 1gjqA1 ASP 444 HB2 -0.01 0.06 0.04 -0.04 2.71 2.76 1gjqA1 ASP 444 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 1gjqA1 ALA 445 H -0.03 0.12 0.15 -0.55 8.40 8.10 1gjqA1 ALA 445 HA -0.04 0.24 0.39 -0.75 4.34 4.18 1gjqA1 ALA 445 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1gjqA1 ARG 446 H -0.04 0.05 -0.02 -0.55 8.46 7.90 1gjqA1 ARG 446 HA -0.06 0.11 0.26 -0.75 4.34 3.89 1gjqA1 ARG 446 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.89 1gjqA1 ARG 446 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.73 1gjqA1 ARG 446 HG2 -0.06 0.03 -0.12 -0.04 1.67 1.47 1gjqA1 ARG 446 HG3 -0.07 0.01 0.00 -0.04 1.67 1.57 1gjqA1 ARG 446 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1gjqA1 ARG 446 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.10 1gjqA1 ILE 447 H -0.04 0.03 -0.38 -0.55 8.25 7.32 1gjqA1 ILE 447 HA -0.05 0.05 0.35 -0.75 4.18 3.77 1gjqA1 ILE 447 HB -0.02 0.05 0.02 -0.04 1.89 1.89 1gjqA1 ILE 447 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.40 1gjqA1 ILE 447 HG13 -0.02 -0.14 -0.05 -0.04 1.21 0.96 1gjqA1 ILE 447 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 1gjqA1 ILE 447 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 1gjqA1 SER 448 H -0.04 0.36 -0.15 -0.55 8.46 8.07 1gjqA1 SER 448 HA -0.04 0.09 0.31 -0.75 4.49 4.09 1gjqA1 SER 448 HB2 -0.07 0.03 0.20 -0.04 3.95 4.07 1gjqA1 SER 448 HB3 -0.03 0.12 0.17 -0.04 3.93 4.14 1gjqA1 GLN 449 H -0.07 0.21 -0.49 -0.55 8.47 7.58 1gjqA1 GLN 449 HA -0.07 0.21 0.79 -0.75 4.36 4.53 1gjqA1 GLN 449 HB2 -0.08 0.04 0.06 -0.04 2.15 2.13 1gjqA1 GLN 449 HB3 -0.09 -0.26 0.13 -0.04 2.02 1.76 1gjqA1 GLN 449 HG2 -0.06 0.20 0.01 -0.04 2.40 2.51 1gjqA1 GLN 449 HG3 -0.06 0.07 -0.11 -0.04 2.39 2.25 1gjqA1 GLN 449 HE21 -0.05 -0.14 -0.08 -0.04 6.97 6.66 1gjqA1 GLN 449 HE22 -0.06 0.54 -0.08 -0.04 7.69 8.05 1gjqA1 SER 450 H -0.10 0.45 -0.29 -0.55 8.46 7.98 1gjqA1 SER 450 HA -0.23 -0.05 0.98 -0.75 4.49 4.43 1gjqA1 SER 450 HB2 -0.19 -0.00 0.09 -0.04 3.95 3.80 1gjqA1 SER 450 HB3 -0.18 -0.10 -0.07 -0.04 3.93 3.53 1gjqA1 VAL 451 H -0.23 0.37 0.35 -0.55 8.24 8.19 1gjqA1 VAL 451 HA -0.05 0.23 0.89 -0.75 4.13 4.45 1gjqA1 VAL 451 HB 0.12 0.03 -0.02 -0.04 2.12 2.20 1gjqA1 VAL 451 HG13 -0.05 -0.03 -0.20 -0.04 0.97 0.65 1gjqA1 VAL 451 HG23 -0.25 -0.01 -0.13 -0.04 0.95 0.53 1gjqA1 ALA 452 H -0.00 0.68 0.39 -0.55 8.40 8.92 1gjqA1 ALA 452 HA -0.12 0.27 0.94 -0.75 4.34 4.68 1gjqA1 ALA 452 HB3 -0.40 -0.01 0.13 -0.04 1.41 1.08 1gjqA1 VAL 453 H -0.11 0.45 0.35 -0.55 8.24 8.38 1gjqA1 VAL 453 HA -0.09 0.30 0.99 -0.75 4.13 4.57 1gjqA1 VAL 453 HB -0.14 -0.06 0.06 -0.04 2.12 1.94 1gjqA1 VAL 453 HG13 -0.57 0.02 -0.13 -0.04 0.97 0.24 1gjqA1 VAL 453 HG23 -0.04 0.03 -0.21 -0.04 0.95 0.69 1gjqA1 PHE 454 H 0.21 0.57 0.30 -0.55 8.34 8.86 1gjqA1 PHE 454 HA 0.04 0.19 0.79 -0.75 4.62 4.88 1gjqA1 PHE 454 HB2 -0.05 -0.04 0.00 -0.04 3.15 3.01 1gjqA1 PHE 454 HB3 -0.02 0.08 -0.09 -0.04 3.06 2.98 1gjqA1 PHE 454 HD2 0.03 0.19 -0.07 -0.04 7.28 7.39 1gjqA1 PHE 454 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 1gjqA1 PHE 454 HZ 0.03 0.12 -0.34 -0.04 7.32 7.09 1gjqA1 ASP 455 H 0.12 0.31 0.04 -0.55 8.40 8.32 1gjqA1 ASP 455 HA -0.01 0.20 0.78 -0.75 4.63 4.85 1gjqA1 ASP 455 HB2 0.04 0.08 0.05 -0.04 2.71 2.84 1gjqA1 ASP 455 HB3 0.02 0.11 0.13 -0.04 2.70 2.93 1gjqA1 LEU 456 H -0.13 0.75 0.21 -0.55 8.37 8.65 1gjqA1 LEU 456 HA -0.18 0.07 0.39 -0.75 4.35 3.87 1gjqA1 LEU 456 HB2 -0.15 0.05 -0.00 -0.04 1.64 1.50 1gjqA1 LEU 456 HB3 -0.20 0.02 -0.02 -0.04 1.64 1.39 1gjqA1 LEU 456 HG -0.23 -0.02 -0.47 -0.04 1.64 0.88 1gjqA1 LEU 456 HD13 -0.23 0.01 -0.22 -0.04 0.93 0.46 1gjqA1 LEU 456 HD23 -1.04 -0.01 -0.24 -0.04 0.89 -0.45 1gjqA1 LYS 457 H -0.08 0.08 -0.22 -0.55 8.42 7.64 1gjqA1 LYS 457 HA -0.04 0.16 0.56 -0.75 4.32 4.24 1gjqA1 LYS 457 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1gjqA1 LYS 457 HB3 -0.03 0.01 0.04 -0.04 1.79 1.78 1gjqA1 LYS 457 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 1gjqA1 LYS 457 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.33 1gjqA1 LYS 457 HD2 -0.05 0.00 0.02 -0.04 1.69 1.62 1gjqA1 LYS 457 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 1gjqA1 LYS 457 HE2 -0.01 0.01 0.00 -0.04 2.99 2.94 1gjqA1 LYS 457 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1gjqA1 ASN 458 H -0.03 0.17 -0.44 -0.55 8.53 7.68 1gjqA1 ASN 458 HA -0.01 0.14 0.71 -0.75 4.76 4.85 1gjqA1 ASN 458 HB2 0.00 0.00 0.13 -0.04 2.88 2.97 1gjqA1 ASN 458 HB3 0.01 -0.07 0.14 -0.04 2.79 2.82 1gjqA1 ASN 458 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 1gjqA1 ASN 458 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 1gjqA1 LEU 459 H -0.02 0.18 -0.07 -0.55 8.37 7.92 1gjqA1 LEU 459 HA 0.09 0.20 0.37 -0.75 4.35 4.26 1gjqA1 LEU 459 HB2 0.02 -0.05 0.03 -0.04 1.64 1.60 1gjqA1 LEU 459 HB3 0.09 0.02 0.05 -0.04 1.64 1.76 1gjqA1 LEU 459 HG -0.07 0.07 -0.02 -0.04 1.64 1.58 1gjqA1 LEU 459 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1gjqA1 LEU 459 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.66 1gjqA1 ASP 460 H 0.04 -0.01 -0.38 -0.55 8.40 7.50 1gjqA1 ASP 460 HA 0.08 0.10 0.50 -0.75 4.63 4.55 1gjqA1 ASP 460 HB2 0.03 -0.03 0.02 -0.04 2.71 2.68 1gjqA1 ASP 460 HB3 0.04 0.01 -0.00 -0.04 2.70 2.70 1gjqA1 ALA 461 H 0.04 0.17 -0.08 -0.55 8.40 7.98 1gjqA1 ALA 461 HA 0.00 -0.01 0.50 -0.75 4.34 4.09 1gjqA1 ALA 461 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1gjqA1 LYS 462 H -0.06 0.02 0.18 -0.55 8.42 8.01 1gjqA1 LYS 462 HA -0.06 0.09 0.53 -0.75 4.32 4.13 1gjqA1 LYS 462 HB2 -0.13 -0.03 0.15 -0.04 1.87 1.83 1gjqA1 LYS 462 HB3 -0.22 0.00 0.09 -0.04 1.79 1.62 1gjqA1 LYS 462 HG2 -0.89 0.01 0.10 -0.04 1.46 0.64 1gjqA1 LYS 462 HG3 -0.28 0.00 0.09 -0.04 1.46 1.23 1gjqA1 LYS 462 HD2 -0.21 -0.05 0.03 -0.04 1.69 1.41 1gjqA1 LYS 462 HD3 -0.37 0.03 0.00 -0.04 1.68 1.30 1gjqA1 LYS 462 HE2 -0.98 0.02 -0.03 -0.04 2.99 1.96 1gjqA1 LYS 462 HE3 -0.30 0.01 -0.02 -0.04 2.99 2.64 1gjqA1 TYR 463 H -0.41 0.09 0.15 -0.55 8.29 7.57 1gjqA1 TYR 463 HA -0.47 0.19 0.55 -0.75 4.56 4.08 1gjqA1 TYR 463 HB2 -0.63 -0.10 0.07 -0.04 3.06 2.36 1gjqA1 TYR 463 HB3 -1.79 -0.00 0.01 -0.04 2.98 1.15 1gjqA1 TYR 463 HD2 -0.23 0.10 -0.18 -0.04 7.15 6.80 1gjqA1 TYR 463 HE2 -0.04 0.06 -0.17 -0.04 6.85 6.66 1gjqA1 GLN 464 H -0.10 0.50 0.40 -0.55 8.47 8.73 1gjqA1 GLN 464 HA -0.08 0.14 0.83 -0.75 4.36 4.49 1gjqA1 GLN 464 HB2 -0.06 -0.01 0.11 -0.04 2.15 2.15 1gjqA1 GLN 464 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.97 1gjqA1 GLN 464 HG2 -0.05 0.01 0.01 -0.04 2.40 2.32 1gjqA1 GLN 464 HG3 -0.06 0.04 -0.10 -0.04 2.39 2.24 1gjqA1 GLN 464 HE21 0.01 0.01 -0.04 -0.04 6.97 6.92 1gjqA1 GLN 464 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1gjqA1 VAL 465 H -0.04 0.16 0.15 -0.55 8.24 7.96 1gjqA1 VAL 465 HA -0.04 0.30 1.04 -0.75 4.13 4.68 1gjqA1 VAL 465 HB -0.06 -0.03 0.11 -0.04 2.12 2.09 1gjqA1 VAL 465 HG13 -0.11 0.00 -0.17 -0.04 0.97 0.66 1gjqA1 VAL 465 HG23 0.11 0.00 -0.10 -0.04 0.95 0.92 1gjqA1 LEU 466 H -0.19 0.56 0.25 -0.55 8.37 8.46 1gjqA1 LEU 466 HA -0.48 0.22 0.81 -0.75 4.35 4.15 1gjqA1 LEU 466 HB2 -0.21 0.02 0.07 -0.04 1.64 1.48 1gjqA1 LEU 466 HB3 -0.51 -0.05 -0.04 -0.04 1.64 0.99 1gjqA1 LEU 466 HG 0.02 0.10 -0.04 -0.04 1.64 1.67 1gjqA1 LEU 466 HD13 -0.02 0.04 -0.28 -0.04 0.93 0.63 1gjqA1 LEU 466 HD23 0.18 -0.02 -0.15 -0.04 0.89 0.87 1gjqA1 PRO 467 HA -0.42 0.15 0.61 -0.51 4.44 4.28 1gjqA1 PRO 467 HB2 -0.42 -0.07 0.16 -0.04 2.28 1.90 1gjqA1 PRO 467 HB3 -0.33 0.06 0.06 -0.04 2.02 1.76 1gjqA1 PRO 467 HG2 -1.49 -0.00 0.09 -0.04 2.03 0.59 1gjqA1 PRO 467 HG3 -0.39 0.06 0.06 -0.04 2.03 1.72 1gjqA1 PRO 467 HD2 -1.20 0.11 0.17 -0.04 3.68 2.72 1gjqA1 PRO 467 HD3 -0.44 0.28 0.08 -0.04 3.65 3.52 1gjqA1 ILE 468 H -0.47 0.44 0.12 -0.55 8.25 7.79 1gjqA1 ILE 468 HA -0.22 0.01 0.23 -0.75 4.18 3.46 1gjqA1 ILE 468 HB -0.27 0.14 0.04 -0.04 1.89 1.76 1gjqA1 ILE 468 HG12 -0.53 0.16 0.03 -0.04 1.49 1.10 1gjqA1 ILE 468 HG13 -0.90 0.00 -0.11 -0.04 1.21 0.16 1gjqA1 ILE 468 HG23 -0.14 -0.00 -0.22 -0.04 0.93 0.52 1gjqA1 ILE 468 HD13 -0.57 -0.01 -0.20 -0.04 0.88 0.06 1gjqA1 ALA 469 H -0.16 0.67 0.11 -0.55 8.40 8.47 1gjqA1 ALA 469 HA -0.02 0.06 0.40 -0.75 4.34 4.02 1gjqA1 ALA 469 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1gjqA1 GLU 470 H -0.15 0.14 -0.30 -0.55 8.60 7.75 1gjqA1 GLU 470 HA -0.02 0.03 0.41 -0.75 4.29 3.96 1gjqA1 GLU 470 HB2 -0.11 -0.03 0.06 -0.04 2.09 1.97 1gjqA1 GLU 470 HB3 -0.19 0.14 0.09 -0.04 1.99 1.99 1gjqA1 GLU 470 HG2 0.04 0.02 -0.10 -0.04 2.34 2.26 1gjqA1 GLU 470 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 1gjqA1 TRP 471 H 0.03 0.48 -0.17 -0.55 7.97 7.77 1gjqA1 TRP 471 HA -0.05 0.01 0.37 -0.75 4.62 4.20 1gjqA1 TRP 471 HB2 -0.09 0.15 0.06 -0.04 3.23 3.31 1gjqA1 TRP 471 HB3 -0.07 -0.05 -0.06 -0.04 3.23 3.01 1gjqA1 TRP 471 HD1 -0.05 -0.01 -0.07 -0.04 7.22 7.05 1gjqA1 TRP 471 HE1 -0.05 -0.02 -0.00 -0.04 10.20 10.09 1gjqA1 TRP 471 HE3 -0.11 0.03 -0.18 -0.04 7.59 7.29 1gjqA1 TRP 471 HZ2 -0.05 0.02 0.03 -0.04 7.44 7.40 1gjqA1 TRP 471 HZ3 -0.08 -0.01 -0.23 -0.04 7.13 6.76 1gjqA1 TRP 471 HH2 -0.05 0.31 0.01 -0.04 7.19 7.43 1gjqA1 ALA 472 H 0.10 0.21 -0.55 -0.55 8.40 7.62 1gjqA1 ALA 472 HA 0.04 0.02 0.33 -0.75 4.34 3.97 1gjqA1 ALA 472 HB3 0.03 0.05 -0.05 -0.04 1.41 1.40 1gjqA1 ASP 473 H 0.05 0.24 -0.38 -0.55 8.40 7.76 1gjqA1 ASP 473 HA 0.02 -0.06 0.32 -0.75 4.63 4.15 1gjqA1 ASP 473 HB2 0.03 0.05 -0.11 -0.04 2.71 2.64 1gjqA1 ASP 473 HB3 0.01 0.15 -0.06 -0.04 2.70 2.76 1gjqA1 LEU 474 H 0.01 0.08 0.01 -0.55 8.37 7.92 1gjqA1 LEU 474 HA 0.00 0.25 0.92 -0.75 4.35 4.77 1gjqA1 LEU 474 HB2 0.00 -0.00 -0.11 -0.04 1.64 1.49 1gjqA1 LEU 474 HB3 0.00 0.06 -0.01 -0.04 1.64 1.66 1gjqA1 LEU 474 HG 0.01 -0.05 -0.56 -0.04 1.64 0.99 1gjqA1 LEU 474 HD13 0.02 0.06 -0.08 -0.04 0.93 0.88 1gjqA1 LEU 474 HD23 0.01 0.01 -0.34 -0.04 0.89 0.53 1gjqA1 GLY 475 H -0.00 0.01 0.04 -0.55 8.43 7.93 1gjqA1 GLY 475 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.77 1gjqA1 GLY 475 HA3 -0.00 0.09 0.63 -0.51 4.01 4.21 1gjqA1 GLU 476 H -0.01 0.11 0.20 -0.55 8.60 8.36 1gjqA1 GLU 476 HA -0.02 0.15 0.62 -0.75 4.29 4.29 1gjqA1 GLU 476 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.07 1gjqA1 GLU 476 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1gjqA1 GLU 476 HG2 -0.01 0.00 0.14 -0.04 2.34 2.43 1gjqA1 GLU 476 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1gjqA1 GLY 477 H -0.03 0.11 0.13 -0.55 8.43 8.09 1gjqA1 GLY 477 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.80 1gjqA1 GLY 477 HA3 -0.03 0.17 0.82 -0.51 4.01 4.46 1gjqA1 ALA 478 H -0.08 0.07 0.16 -0.55 8.40 8.00 1gjqA1 ALA 478 HA -0.07 0.08 0.38 -0.75 4.34 3.97 1gjqA1 ALA 478 HB3 -0.14 0.02 0.10 -0.04 1.41 1.35 1gjqA1 LYS 479 H -0.09 -0.07 -0.23 -0.55 8.42 7.47 1gjqA1 LYS 479 HA -0.04 0.01 -0.03 -0.75 4.32 3.51 1gjqA1 LYS 479 HB2 -0.05 0.10 -0.22 -0.04 1.87 1.67 1gjqA1 LYS 479 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 1gjqA1 LYS 479 HG2 -0.02 0.03 -0.18 -0.04 1.46 1.24 1gjqA1 LYS 479 HG3 -0.04 0.03 -0.52 -0.04 1.46 0.90 1gjqA1 LYS 479 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.48 1gjqA1 LYS 479 HD3 -0.01 0.03 -0.33 -0.04 1.68 1.33 1gjqA1 LYS 479 HE2 -0.04 -0.07 -0.15 -0.04 2.99 2.70 1gjqA1 LYS 479 HE3 -0.02 -0.11 -0.09 -0.04 2.99 2.73 1gjqA1 ARG 480 H -0.15 0.04 -0.25 -0.55 8.46 7.55 1gjqA1 ARG 480 HA -0.07 0.19 0.39 -0.75 4.34 4.08 1gjqA1 ARG 480 HB2 -0.23 -0.03 0.12 -0.04 1.90 1.71 1gjqA1 ARG 480 HB3 -0.14 0.06 0.09 -0.04 1.80 1.77 1gjqA1 ARG 480 HG2 -0.15 0.17 0.07 -0.04 1.67 1.72 1gjqA1 ARG 480 HG3 -0.20 -0.18 -0.08 -0.04 1.67 1.17 1gjqA1 ARG 480 HD2 -0.37 0.08 -0.00 -0.04 3.22 2.89 1gjqA1 ARG 480 HD3 -0.18 -0.05 0.01 -0.04 3.22 2.96 1gjqA1 VAL 481 H -0.02 0.78 0.47 -0.55 8.24 8.91 1gjqA1 VAL 481 HA 0.08 0.31 1.04 -0.75 4.13 4.80 1gjqA1 VAL 481 HB -0.03 0.08 0.01 -0.04 2.12 2.14 1gjqA1 VAL 481 HG13 0.03 -0.05 -0.22 -0.04 0.97 0.69 1gjqA1 VAL 481 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 1gjqA1 VAL 482 H 0.13 0.61 0.38 -0.55 8.24 8.82 1gjqA1 VAL 482 HA 0.16 -0.04 0.88 -0.75 4.13 4.37 1gjqA1 VAL 482 HB 0.18 0.06 -0.25 -0.04 2.12 2.06 1gjqA1 VAL 482 HG13 0.02 0.04 -0.00 -0.04 0.97 0.99 1gjqA1 VAL 482 HG23 0.17 -0.02 0.02 -0.04 0.95 1.08 1gjqA1 GLN 483 H 0.26 0.00 0.15 -0.55 8.47 8.35 1gjqA1 GLN 483 HA -0.04 0.01 0.46 -0.75 4.36 4.04 1gjqA1 GLN 483 HB2 -0.73 -0.06 -0.04 -0.04 2.15 1.28 1gjqA1 GLN 483 HB3 -0.33 0.12 -0.04 -0.04 2.02 1.73 1gjqA1 GLN 483 HG2 -0.47 0.21 -0.22 -0.04 2.40 1.88 1gjqA1 GLN 483 HG3 -1.26 -0.04 0.04 -0.04 2.39 1.08 1gjqA1 GLN 483 HE21 -1.46 0.02 0.05 -0.04 6.97 5.55 1gjqA1 GLN 483 HE22 -0.74 -0.01 0.07 -0.04 7.69 6.97 1gjqA1 PRO 484 HA -0.66 0.39 0.75 -0.51 4.44 4.42 1gjqA1 PRO 484 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.16 1gjqA1 PRO 484 HB3 -0.43 0.01 -0.03 -0.04 2.02 1.52 1gjqA1 PRO 484 HG2 0.27 0.04 -0.19 -0.04 2.03 2.11 1gjqA1 PRO 484 HG3 0.35 0.03 -0.15 -0.04 2.03 2.23 1gjqA1 PRO 484 HD2 0.14 0.10 0.03 -0.04 3.68 3.91 1gjqA1 PRO 484 HD3 0.21 -0.06 0.11 -0.04 3.65 3.87 1gjqA1 GLU 485 H -0.36 0.55 0.33 -0.55 8.60 8.57 1gjqA1 GLU 485 HA 0.02 0.11 0.70 -0.75 4.29 4.37 1gjqA1 GLU 485 HB2 -0.18 0.14 -0.06 -0.04 2.09 1.95 1gjqA1 GLU 485 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 1gjqA1 GLU 485 HG2 -0.06 -0.11 -0.19 -0.04 2.34 1.94 1gjqA1 GLU 485 HG3 0.02 0.18 -0.13 -0.04 2.34 2.37 1gjqA1 TYR 486 H 0.33 0.19 0.17 -0.55 8.29 8.43 1gjqA1 TYR 486 HA 0.08 0.27 0.92 -0.75 4.56 5.07 1gjqA1 TYR 486 HB2 0.16 0.06 0.12 -0.04 3.06 3.36 1gjqA1 TYR 486 HB3 -0.00 -0.03 0.17 -0.04 2.98 3.07 1gjqA1 TYR 486 HD2 0.02 -0.09 -0.12 -0.04 7.15 6.92 1gjqA1 TYR 486 HE2 0.19 0.03 -0.26 -0.04 6.85 6.77 1gjqA1 ASN 487 H 0.23 0.13 0.25 -0.55 8.53 8.59 1gjqA1 ASN 487 HA -0.03 0.22 0.72 -0.75 4.76 4.92 1gjqA1 ASN 487 HB2 0.16 -0.05 0.20 -0.04 2.88 3.14 1gjqA1 ASN 487 HB3 0.31 0.15 0.06 -0.04 2.79 3.27 1gjqA1 ASN 487 HD21 0.12 -0.03 0.02 -0.04 7.03 7.10 1gjqA1 ASN 487 HD22 0.17 0.14 0.01 -0.04 7.74 8.03 1gjqA1 LYS 488 H 0.00 0.15 0.17 -0.55 8.42 8.18 1gjqA1 LYS 488 HA 0.10 0.15 0.39 -0.75 4.32 4.20 1gjqA1 LYS 488 HB2 -0.03 0.05 0.04 -0.04 1.87 1.89 1gjqA1 LYS 488 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.72 1gjqA1 LYS 488 HG2 -0.25 0.05 -0.20 -0.04 1.46 1.02 1gjqA1 LYS 488 HG3 -0.53 0.03 0.03 -0.04 1.46 0.96 1gjqA1 LYS 488 HD2 -0.26 -0.04 -0.05 -0.04 1.69 1.29 1gjqA1 LYS 488 HD3 -0.18 -0.03 -0.06 -0.04 1.68 1.38 1gjqA1 LYS 488 HE2 -0.39 0.02 -0.04 -0.04 2.99 2.53 1gjqA1 LYS 488 HE3 -1.30 0.04 -0.01 -0.04 2.99 1.68 1gjqA1 ARG 489 H 0.02 -0.02 -0.10 -0.55 8.46 7.80 1gjqA1 ARG 489 HA -0.02 0.19 0.48 -0.75 4.34 4.23 1gjqA1 ARG 489 HB2 0.03 -0.08 0.10 -0.04 1.90 1.91 1gjqA1 ARG 489 HB3 0.02 -0.05 -0.07 -0.04 1.80 1.66 1gjqA1 ARG 489 HG2 0.01 0.07 0.04 -0.04 1.67 1.75 1gjqA1 ARG 489 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 1gjqA1 ARG 489 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1gjqA1 ARG 489 HD3 0.01 0.05 -0.00 -0.04 3.22 3.24 1gjqA1 GLY 490 H -0.05 0.00 -0.28 -0.55 8.43 7.55 1gjqA1 GLY 490 HA2 -0.29 0.09 0.27 -0.51 4.01 3.58 1gjqA1 GLY 490 HA3 -0.66 0.15 0.55 -0.51 4.01 3.54 1gjqA1 ASP 491 H 0.07 -0.06 -0.11 -0.55 8.40 7.76 1gjqA1 ASP 491 HA 0.14 0.24 0.83 -0.75 4.63 5.08 1gjqA1 ASP 491 HB2 0.08 -0.04 0.08 -0.04 2.71 2.79 1gjqA1 ASP 491 HB3 0.07 0.11 -0.06 -0.04 2.70 2.78 1gjqA1 GLU 492 H 0.15 -0.05 0.08 -0.55 8.60 8.23 1gjqA1 GLU 492 HA 0.06 0.36 1.06 -0.75 4.29 5.02 1gjqA1 GLU 492 HB2 0.35 -0.14 0.07 -0.04 2.09 2.32 1gjqA1 GLU 492 HB3 0.28 0.11 -0.04 -0.04 1.99 2.29 1gjqA1 GLU 492 HG2 0.08 0.09 -0.11 -0.04 2.34 2.36 1gjqA1 GLU 492 HG3 0.14 -0.17 -0.19 -0.04 2.34 2.08 1gjqA1 VAL 493 H -0.06 0.59 0.25 -0.55 8.24 8.47 1gjqA1 VAL 493 HA -0.42 0.19 0.81 -0.75 4.13 3.95 1gjqA1 VAL 493 HB -0.49 -0.02 0.00 -0.04 2.12 1.57 1gjqA1 VAL 493 HG13 -1.32 0.03 -0.18 -0.04 0.97 -0.55 1gjqA1 VAL 493 HG23 -0.84 -0.00 -0.29 -0.04 0.95 -0.22 1gjqA1 TRP 494 H 0.03 0.96 0.35 -0.55 7.97 8.76 1gjqA1 TRP 494 HA -0.22 0.24 0.94 -0.75 4.62 4.82 1gjqA1 TRP 494 HB2 -0.21 0.05 0.10 -0.04 3.23 3.13 1gjqA1 TRP 494 HB3 -0.28 0.05 -0.01 -0.04 3.23 2.95 1gjqA1 TRP 494 HD1 -0.17 -0.15 -0.45 -0.04 7.22 6.40 1gjqA1 TRP 494 HE1 -0.12 -0.08 -0.14 -0.04 10.20 9.82 1gjqA1 TRP 494 HE3 -0.46 0.05 -0.15 -0.04 7.59 6.98 1gjqA1 TRP 494 HZ2 -0.22 0.23 0.02 -0.04 7.44 7.43 1gjqA1 TRP 494 HZ3 -0.33 -0.02 -0.19 -0.04 7.13 6.54 1gjqA1 TRP 494 HH2 -0.24 0.02 -0.26 -0.04 7.19 6.67 1gjqA1 PHE 495 H 0.10 0.48 0.34 -0.55 8.34 8.70 1gjqA1 PHE 495 HA -0.00 0.37 0.74 -0.75 4.62 4.97 1gjqA1 PHE 495 HB2 -0.02 -0.07 -0.03 -0.04 3.15 2.99 1gjqA1 PHE 495 HB3 -0.01 0.00 -0.05 -0.04 3.06 2.96 1gjqA1 PHE 495 HD2 -0.03 0.10 -0.23 -0.04 7.28 7.08 1gjqA1 PHE 495 HE2 -0.06 -0.04 -0.20 -0.04 7.38 7.04 1gjqA1 PHE 495 HZ -0.37 -0.04 -0.18 -0.04 7.32 6.69 1gjqA1 SER 496 H 0.14 0.51 0.29 -0.55 8.46 8.86 1gjqA1 SER 496 HA 0.08 0.14 1.05 -0.75 4.49 5.01 1gjqA1 SER 496 HB2 0.03 0.03 0.20 -0.04 3.95 4.17 1gjqA1 SER 496 HB3 0.05 0.12 -0.14 -0.04 3.93 3.92 1gjqA1 VAL 497 H 0.08 0.78 0.25 -0.55 8.24 8.80 1gjqA1 VAL 497 HA 0.08 0.20 0.71 -0.75 4.13 4.37 1gjqA1 VAL 497 HB 0.05 -0.15 0.25 -0.04 2.12 2.23 1gjqA1 VAL 497 HG13 0.02 0.02 -0.12 -0.04 0.97 0.84 1gjqA1 VAL 497 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 1gjqA1 TRP 498 H 0.26 0.56 0.00 -0.55 7.97 8.25 1gjqA1 TRP 498 HA -0.00 0.04 0.59 -0.75 4.62 4.49 1gjqA1 TRP 498 HB2 -0.02 0.17 0.08 -0.04 3.23 3.42 1gjqA1 TRP 498 HB3 -0.04 0.06 0.15 -0.04 3.23 3.36 1gjqA1 TRP 498 HD1 0.01 -0.01 -0.18 -0.04 7.22 7.00 1gjqA1 TRP 498 HE1 0.02 -0.10 -0.08 -0.04 10.20 10.00 1gjqA1 TRP 498 HE3 -0.13 0.03 -0.07 -0.04 7.59 7.39 1gjqA1 TRP 498 HZ2 0.08 -0.03 -0.04 -0.04 7.44 7.41 1gjqA1 TRP 498 HZ3 -0.22 -0.01 -0.05 -0.04 7.13 6.80 1gjqA1 TRP 498 HH2 0.25 -0.00 -0.03 -0.04 7.19 7.37 1gjqA1 ASN 499 H 0.14 0.26 0.17 -0.55 8.53 8.56 1gjqA1 ASN 499 HA -0.11 -0.05 0.68 -0.75 4.76 4.52 1gjqA1 ASN 499 HB2 0.02 0.14 -0.06 -0.04 2.88 2.94 1gjqA1 ASN 499 HB3 0.02 0.09 -0.29 -0.04 2.79 2.57 1gjqA1 ASN 499 HD21 -0.02 0.25 0.04 -0.04 7.03 7.26 1gjqA1 ASN 499 HD22 0.00 0.59 0.08 -0.04 7.74 8.37 1gjqA1 GLY 500 H -0.06 0.01 0.14 -0.55 8.43 7.98 1gjqA1 GLY 500 HA2 -0.02 0.12 0.46 -0.51 4.01 4.07 1gjqA1 GLY 500 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1gjqA1 LYS 501 H 0.07 0.14 0.17 -0.55 8.42 8.24 1gjqA1 LYS 501 HA 0.08 0.09 0.35 -0.75 4.32 4.09 1gjqA1 LYS 501 HB2 0.08 0.07 0.05 -0.04 1.87 2.03 1gjqA1 LYS 501 HB3 0.11 -0.03 0.11 -0.04 1.79 1.94 1gjqA1 LYS 501 HG2 0.07 -0.09 0.11 -0.04 1.46 1.51 1gjqA1 LYS 501 HG3 0.06 0.05 -0.10 -0.04 1.46 1.42 1gjqA1 LYS 501 HD2 0.08 0.05 -0.03 -0.04 1.69 1.74 1gjqA1 LYS 501 HD3 0.11 -0.01 0.02 -0.04 1.68 1.77 1gjqA1 LYS 501 HE2 0.07 -0.02 0.02 -0.04 2.99 3.02 1gjqA1 LYS 501 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1gjqA1 ASN 502 H 0.03 -0.04 -0.27 -0.55 8.53 7.71 1gjqA1 ASN 502 HA 0.03 0.21 0.69 -0.75 4.76 4.93 1gjqA1 ASN 502 HB2 0.02 -0.06 0.01 -0.04 2.88 2.81 1gjqA1 ASN 502 HB3 0.02 0.02 0.11 -0.04 2.79 2.89 1gjqA1 ASN 502 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.95 1gjqA1 ASN 502 HD22 0.03 0.11 -0.02 -0.04 7.74 7.82 1gjqA1 ASP 503 H 0.02 0.28 -0.37 -0.55 8.40 7.78 1gjqA1 ASP 503 HA 0.01 0.15 0.76 -0.75 4.63 4.79 1gjqA1 ASP 503 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 1gjqA1 ASP 503 HB3 -0.00 0.13 0.19 -0.04 2.70 2.98 1gjqA1 SER 504 H 0.01 0.19 0.17 -0.55 8.46 8.28 1gjqA1 SER 504 HA 0.03 0.18 0.93 -0.75 4.49 4.87 1gjqA1 SER 504 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 1gjqA1 SER 504 HB3 0.01 0.06 0.03 -0.04 3.93 3.99 1gjqA1 SER 505 H 0.04 0.23 0.23 -0.55 8.46 8.41 1gjqA1 SER 505 HA 0.04 0.16 0.91 -0.75 4.49 4.85 1gjqA1 SER 505 HB2 0.07 0.23 0.13 -0.04 3.95 4.34 1gjqA1 SER 505 HB3 0.09 0.11 0.21 -0.04 3.93 4.31 1gjqA1 ALA 506 H 0.05 0.37 0.32 -0.55 8.40 8.59 1gjqA1 ALA 506 HA 0.01 0.24 0.71 -0.75 4.34 4.55 1gjqA1 ALA 506 HB3 0.00 0.00 -0.12 -0.04 1.41 1.25 1gjqA1 LEU 507 H -0.03 0.48 0.31 -0.55 8.37 8.58 1gjqA1 LEU 507 HA 0.02 0.29 1.03 -0.75 4.35 4.94 1gjqA1 LEU 507 HB2 -0.12 -0.11 0.15 -0.04 1.64 1.52 1gjqA1 LEU 507 HB3 -0.01 0.05 0.05 -0.04 1.64 1.69 1gjqA1 LEU 507 HG 0.04 0.00 -0.12 -0.04 1.64 1.53 1gjqA1 LEU 507 HD13 0.20 -0.02 -0.14 -0.04 0.93 0.93 1gjqA1 LEU 507 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 1gjqA1 VAL 508 H 0.04 0.40 0.11 -0.55 8.24 8.24 1gjqA1 VAL 508 HA -0.10 0.20 1.00 -0.75 4.13 4.48 1gjqA1 VAL 508 HB 0.11 -0.07 0.01 -0.04 2.12 2.13 1gjqA1 VAL 508 HG13 0.18 -0.00 -0.20 -0.04 0.97 0.91 1gjqA1 VAL 508 HG23 0.05 0.07 -0.18 -0.04 0.95 0.85 1gjqA1 VAL 509 H -0.25 0.69 0.32 -0.55 8.24 8.45 1gjqA1 VAL 509 HA -0.41 0.25 0.91 -0.75 4.13 4.13 1gjqA1 VAL 509 HB -0.43 -0.11 0.11 -0.04 2.12 1.64 1gjqA1 VAL 509 HG13 -0.44 -0.01 -0.16 -0.04 0.97 0.33 1gjqA1 VAL 509 HG23 -1.54 0.03 -0.21 -0.04 0.95 -0.82 1gjqA1 VAL 510 H -0.04 0.61 0.29 -0.55 8.24 8.55 1gjqA1 VAL 510 HA -0.01 0.12 0.89 -0.75 4.13 4.38 1gjqA1 VAL 510 HB 0.24 -0.00 -0.02 -0.04 2.12 2.29 1gjqA1 VAL 510 HG13 0.22 0.02 -0.43 -0.04 0.97 0.74 1gjqA1 VAL 510 HG23 0.35 0.01 -0.32 -0.04 0.95 0.95 1gjqA1 ASP 511 H -0.02 0.71 0.15 -0.55 8.40 8.69 1gjqA1 ASP 511 HA 0.03 0.16 0.67 -0.75 4.63 4.74 1gjqA1 ASP 511 HB2 -0.03 0.10 0.05 -0.04 2.71 2.79 1gjqA1 ASP 511 HB3 -0.00 -0.10 0.18 -0.04 2.70 2.73 1gjqA1 ASP 512 H 0.09 0.69 0.23 -0.55 8.40 8.86 1gjqA1 ASP 512 HA 0.21 0.06 0.30 -0.75 4.63 4.45 1gjqA1 ASP 512 HB2 0.15 -0.02 -0.22 -0.04 2.71 2.59 1gjqA1 ASP 512 HB3 0.21 0.01 0.02 -0.04 2.70 2.90 1gjqA1 LYS 513 H 0.12 0.11 -0.13 -0.55 8.42 7.96 1gjqA1 LYS 513 HA 0.18 0.11 0.39 -0.75 4.32 4.24 1gjqA1 LYS 513 HB2 0.07 -0.04 0.06 -0.04 1.87 1.91 1gjqA1 LYS 513 HB3 0.08 0.05 0.02 -0.04 1.79 1.89 1gjqA1 LYS 513 HG2 0.10 0.06 0.02 -0.04 1.46 1.60 1gjqA1 LYS 513 HG3 0.10 -0.06 0.07 -0.04 1.46 1.53 1gjqA1 LYS 513 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 1gjqA1 LYS 513 HD3 0.05 0.02 0.00 -0.04 1.68 1.72 1gjqA1 LYS 513 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.95 1gjqA1 LYS 513 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1gjqA1 THR 514 H 0.07 0.06 -0.28 -0.55 8.28 7.59 1gjqA1 THR 514 HA 0.07 0.27 0.93 -0.75 4.39 4.91 1gjqA1 THR 514 HB 0.02 0.04 0.07 -0.04 4.32 4.41 1gjqA1 THR 514 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.07 1gjqA1 LEU 515 H 0.06 0.42 -0.01 -0.55 8.37 8.30 1gjqA1 LEU 515 HA 0.09 0.03 0.19 -0.75 4.35 3.91 1gjqA1 LEU 515 HB2 0.03 0.17 -0.01 -0.04 1.64 1.80 1gjqA1 LEU 515 HB3 0.07 -0.05 0.11 -0.04 1.64 1.73 1gjqA1 LEU 515 HG -0.22 0.05 -0.28 -0.04 1.64 1.15 1gjqA1 LEU 515 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.67 1gjqA1 LEU 515 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.36 1gjqA1 LYS 516 H 0.01 -0.03 -0.35 -0.55 8.42 7.50 1gjqA1 LYS 516 HA -0.10 0.16 0.62 -0.75 4.32 4.25 1gjqA1 LYS 516 HB2 -0.08 -0.09 -0.05 -0.04 1.87 1.61 1gjqA1 LYS 516 HB3 -0.17 0.08 -0.00 -0.04 1.79 1.65 1gjqA1 LYS 516 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 1gjqA1 LYS 516 HG3 -0.00 0.15 -0.17 -0.04 1.46 1.40 1gjqA1 LYS 516 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1gjqA1 LYS 516 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 1gjqA1 LYS 516 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1gjqA1 LYS 516 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1gjqA1 LEU 517 H -0.80 0.14 0.12 -0.55 8.37 7.27 1gjqA1 LEU 517 HA -0.49 0.07 0.51 -0.75 4.35 3.69 1gjqA1 LEU 517 HB2 -1.97 0.00 0.08 -0.04 1.64 -0.29 1gjqA1 LEU 517 HB3 -0.81 -0.02 0.12 -0.04 1.64 0.88 1gjqA1 LEU 517 HG -0.36 -0.01 -0.35 -0.04 1.64 0.89 1gjqA1 LEU 517 HD13 -0.17 0.04 -0.05 -0.04 0.93 0.71 1gjqA1 LEU 517 HD23 -0.47 0.01 -0.06 -0.04 0.89 0.33 1gjqA1 LYS 518 H -0.20 0.54 0.36 -0.55 8.42 8.57 1gjqA1 LYS 518 HA -0.15 0.15 0.84 -0.75 4.32 4.41 1gjqA1 LYS 518 HB2 -0.10 -0.11 -0.13 -0.04 1.87 1.49 1gjqA1 LYS 518 HB3 -0.16 -0.02 -0.17 -0.04 1.79 1.41 1gjqA1 LYS 518 HG2 -0.10 0.05 -0.19 -0.04 1.46 1.18 1gjqA1 LYS 518 HG3 -0.08 0.01 0.01 -0.04 1.46 1.36 1gjqA1 LYS 518 HD2 -0.02 -0.07 -0.09 -0.04 1.69 1.47 1gjqA1 LYS 518 HD3 -0.03 -0.02 -0.15 -0.04 1.68 1.44 1gjqA1 LYS 518 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.94 1gjqA1 LYS 518 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1gjqA1 ALA 519 H -0.22 0.35 0.27 -0.55 8.40 8.26 1gjqA1 ALA 519 HA -0.16 0.13 0.46 -0.75 4.34 4.02 1gjqA1 ALA 519 HB3 -0.20 0.03 -0.05 -0.04 1.41 1.15 1gjqA1 VAL 520 H -0.14 0.27 0.17 -0.55 8.24 7.99 1gjqA1 VAL 520 HA -0.15 0.21 0.94 -0.75 4.13 4.37 1gjqA1 VAL 520 HB -0.07 -0.03 0.09 -0.04 2.12 2.07 1gjqA1 VAL 520 HG13 -0.04 0.04 -0.13 -0.04 0.97 0.80 1gjqA1 VAL 520 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 1gjqA1 VAL 521 H -0.15 0.71 0.30 -0.55 8.24 8.55 1gjqA1 VAL 521 HA -0.08 0.18 0.95 -0.75 4.13 4.43 1gjqA1 VAL 521 HB -0.09 -0.12 0.21 -0.04 2.12 2.08 1gjqA1 VAL 521 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1gjqA1 VAL 521 HG23 -0.27 0.03 -0.08 -0.04 0.95 0.59 1gjqA1 LYS 522 H -0.03 0.28 0.23 -0.55 8.42 8.35 1gjqA1 LYS 522 HA 0.00 0.25 0.92 -0.75 4.32 4.74 1gjqA1 LYS 522 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 1gjqA1 LYS 522 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 1gjqA1 LYS 522 HG2 -0.00 0.15 -0.02 -0.04 1.46 1.55 1gjqA1 LYS 522 HG3 -0.02 -0.08 -0.28 -0.04 1.46 1.04 1gjqA1 LYS 522 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 1gjqA1 LYS 522 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1gjqA1 LYS 522 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 1gjqA1 LYS 522 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.83 1gjqA1 ASP 523 H 0.02 0.45 0.17 -0.55 8.40 8.49 1gjqA1 ASP 523 HA 0.01 0.14 0.54 -0.75 4.63 4.58 1gjqA1 ASP 523 HB2 0.02 0.12 -0.29 -0.04 2.71 2.52 1gjqA1 ASP 523 HB3 0.03 -0.10 -0.06 -0.04 2.70 2.52 1gjqA1 PRO 524 HA 0.02 0.18 0.50 -0.51 4.44 4.63 1gjqA1 PRO 524 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1gjqA1 PRO 524 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1gjqA1 PRO 524 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1gjqA1 PRO 524 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 1gjqA1 PRO 524 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1gjqA1 PRO 524 HD3 0.01 0.17 0.11 -0.04 3.65 3.90 1gjqA1 ARG 525 H 0.03 0.04 -0.29 -0.55 8.46 7.68 1gjqA1 ARG 525 HA 0.03 0.15 0.43 -0.75 4.34 4.21 1gjqA1 ARG 525 HB2 0.03 -0.03 -0.07 -0.04 1.90 1.79 1gjqA1 ARG 525 HB3 0.03 0.02 -0.00 -0.04 1.80 1.81 1gjqA1 ARG 525 HG2 0.03 0.05 -0.04 -0.04 1.67 1.67 1gjqA1 ARG 525 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.56 1gjqA1 ARG 525 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.16 1gjqA1 ARG 525 HD3 0.03 0.02 -0.03 -0.04 3.22 3.19 1gjqA1 LEU 526 H 0.03 0.23 -0.53 -0.55 8.37 7.55 1gjqA1 LEU 526 HA 0.04 0.05 0.35 -0.75 4.35 4.04 1gjqA1 LEU 526 HB2 0.04 -0.13 -0.05 -0.04 1.64 1.45 1gjqA1 LEU 526 HB3 0.04 0.13 0.14 -0.04 1.64 1.91 1gjqA1 LEU 526 HG 0.05 0.03 -0.24 -0.04 1.64 1.44 1gjqA1 LEU 526 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.72 1gjqA1 LEU 526 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 1gjqA1 ILE 527 H 0.05 0.47 0.05 -0.55 8.25 8.27 1gjqA1 ILE 527 HA 0.07 0.15 0.63 -0.75 4.18 4.28 1gjqA1 ILE 527 HB 0.06 -0.03 0.05 -0.04 1.89 1.93 1gjqA1 ILE 527 HG12 0.05 0.13 -0.04 -0.04 1.49 1.59 1gjqA1 ILE 527 HG13 0.05 -0.02 -0.35 -0.04 1.21 0.85 1gjqA1 ILE 527 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 1gjqA1 ILE 527 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 1gjqA1 THR 528 H 0.13 0.23 0.00 -0.55 8.28 8.10 1gjqA1 THR 528 HA 0.32 0.20 0.29 -0.75 4.39 4.44 1gjqA1 THR 528 HB 0.35 0.02 0.12 -0.04 4.32 4.77 1gjqA1 THR 528 HG23 0.25 0.09 -0.00 -0.04 1.22 1.52 1gjqA1 PRO 529 HA -0.04 0.40 0.63 -0.51 4.44 4.92 1gjqA1 PRO 529 HB2 0.02 0.03 -0.15 -0.04 2.28 2.14 1gjqA1 PRO 529 HB3 0.04 -0.03 -0.16 -0.04 2.02 1.83 1gjqA1 PRO 529 HG2 0.11 0.01 -0.11 -0.04 2.03 2.00 1gjqA1 PRO 529 HG3 0.07 0.03 -0.15 -0.04 2.03 1.93 1gjqA1 PRO 529 HD2 0.16 0.02 0.09 -0.04 3.68 3.91 1gjqA1 PRO 529 HD3 0.08 0.15 -0.45 -0.04 3.65 3.39 1gjqA1 THR 530 H -0.16 0.31 0.14 -0.55 8.28 8.02 1gjqA1 THR 530 HA -0.37 0.18 0.85 -0.75 4.39 4.30 1gjqA1 THR 530 HB -0.50 0.01 0.15 -0.04 4.32 3.94 1gjqA1 THR 530 HG23 -1.31 0.03 -0.15 -0.04 1.22 -0.25 1gjqA1 GLY 531 H -0.18 0.15 0.19 -0.55 8.43 8.04 1gjqA1 GLY 531 HA2 -0.32 0.08 0.40 -0.51 4.01 3.66 1gjqA1 GLY 531 HA3 -0.07 0.10 0.35 -0.51 4.01 3.88 1gjqA1 LYS 532 H -0.49 0.28 0.19 -0.55 8.42 7.85 1gjqA1 LYS 532 HA 0.00 0.17 0.74 -0.75 4.32 4.48 1gjqA1 LYS 532 HB2 -0.09 0.04 0.02 -0.04 1.87 1.79 1gjqA1 LYS 532 HB3 0.13 -0.09 -0.14 -0.04 1.79 1.65 1gjqA1 LYS 532 HG2 0.07 -0.06 -0.19 -0.04 1.46 1.24 1gjqA1 LYS 532 HG3 -0.05 0.12 -0.32 -0.04 1.46 1.17 1gjqA1 LYS 532 HD2 0.18 -0.10 -0.21 -0.04 1.69 1.52 1gjqA1 LYS 532 HD3 0.08 0.05 -0.33 -0.04 1.68 1.43 1gjqA1 LYS 532 HE2 -0.10 -0.12 -0.09 -0.04 2.99 2.64 1gjqA1 LYS 532 HE3 -0.04 0.02 -0.43 -0.04 2.99 2.51 1gjqA1 PHE 533 H 0.14 0.30 0.05 -0.55 8.34 8.28 1gjqA1 PHE 533 HA -0.08 0.19 0.94 -0.75 4.62 4.91 1gjqA1 PHE 533 HB2 -0.06 -0.05 0.12 -0.04 3.15 3.12 1gjqA1 PHE 533 HB3 -0.06 0.05 -0.02 -0.04 3.06 2.99 1gjqA1 PHE 533 HD2 -0.04 0.11 -0.05 -0.04 7.28 7.26 1gjqA1 PHE 533 HE2 -0.07 0.04 0.01 -0.04 7.38 7.32 1gjqA1 PHE 533 HZ -0.07 0.07 0.11 -0.04 7.32 7.39 1gjqA1 ASN 534 H -0.25 0.22 0.09 -0.55 8.53 8.04 1gjqA1 ASN 534 HA -0.99 0.21 0.64 -0.75 4.76 3.87 1gjqA1 ASN 534 HB2 -1.08 0.18 0.13 -0.04 2.88 2.06 1gjqA1 ASN 534 HB3 -0.28 -0.04 0.16 -0.04 2.79 2.59 1gjqA1 ASN 534 HD21 -0.33 -0.25 0.13 -0.04 7.03 6.54 1gjqA1 ASN 534 HD22 -1.75 0.11 -0.01 -0.04 7.74 6.04 1gjqA1 VAL 535 H -0.23 0.71 0.31 -0.55 8.24 8.48 1gjqA1 VAL 535 HA -0.02 0.01 0.31 -0.75 4.13 3.68 1gjqA1 VAL 535 HB -0.01 0.06 0.26 -0.04 2.12 2.39 1gjqA1 VAL 535 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.82 1gjqA1 VAL 535 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 1gjqA1 TYR 536 H 0.11 0.56 0.19 -0.55 8.29 8.59 1gjqA1 TYR 536 HA 0.17 0.06 0.39 -0.75 4.56 4.43 1gjqA1 TYR 536 HB2 0.03 -0.01 0.21 -0.04 3.06 3.24 1gjqA1 TYR 536 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 1gjqA1 TYR 536 HD2 0.05 -0.00 -0.04 -0.04 7.15 7.12 1gjqA1 TYR 536 HE2 -0.15 0.03 -0.01 -0.04 6.85 6.68 1gjqA1 ASN 537 H 0.11 0.07 -0.23 -0.55 8.53 7.93 1gjqA1 ASN 537 HA 0.11 0.03 0.37 -0.75 4.76 4.52 1gjqA1 ASN 537 HB2 0.04 0.02 0.09 -0.04 2.88 2.98 1gjqA1 ASN 537 HB3 0.15 0.16 0.13 -0.04 2.79 3.19 1gjqA1 ASN 537 HD21 0.24 0.22 -0.27 -0.04 7.03 7.18 1gjqA1 ASN 537 HD22 0.16 0.02 -0.08 -0.04 7.74 7.81 1gjqA1 THR 538 H 0.05 0.45 -0.22 -0.55 8.28 8.01 1gjqA1 THR 538 HA 0.16 0.08 0.58 -0.75 4.39 4.47 1gjqA1 THR 538 HB 0.03 0.03 0.06 -0.04 4.32 4.40 1gjqA1 THR 538 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 1gjqA1 GLN 539 H -0.02 0.56 0.08 -0.55 8.47 8.55 1gjqA1 GLN 539 HA -0.08 0.02 0.42 -0.75 4.36 3.96 1gjqA1 GLN 539 HB2 -0.08 -0.02 0.11 -0.04 2.15 2.12 1gjqA1 GLN 539 HB3 -0.18 0.05 0.15 -0.04 2.02 2.00 1gjqA1 GLN 539 HG2 -0.51 0.02 -0.15 -0.04 2.40 1.72 1gjqA1 GLN 539 HG3 -0.16 0.10 -0.06 -0.04 2.39 2.23 1gjqA1 GLN 539 HE21 0.03 0.03 -0.35 -0.04 6.97 6.64 1gjqA1 GLN 539 HE22 -0.13 0.23 -0.35 -0.04 7.69 7.40 1gjqA1 HIS 540 H -0.06 0.45 -0.11 -0.55 8.41 8.15 1gjqA1 HIS 540 HA -0.02 0.19 0.75 -0.75 4.63 4.79 1gjqA1 HIS 540 HB2 -0.40 0.04 0.05 -0.04 3.26 2.90 1gjqA1 HIS 540 HB3 -0.16 -0.02 0.14 -0.04 3.20 3.11 1gjqA1 HIS 540 HD2 -0.86 0.10 0.12 -0.04 6.97 6.29 1gjqA1 HIS 540 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1gjqA1 ASP 541 H 0.08 0.24 -0.51 -0.55 8.40 7.67 1gjqA1 ASP 541 HA 0.20 0.09 0.37 -0.75 4.63 4.53 1gjqA1 ASP 541 HB2 -0.17 0.05 -0.17 -0.04 2.71 2.39 1gjqA1 ASP 541 HB3 -0.20 -0.06 0.25 -0.04 2.70 2.66 1gjqA1 VAL 542 H 0.08 0.41 -0.00 -0.55 8.24 8.18 1gjqA1 VAL 542 HA -0.07 0.14 0.77 -0.75 4.13 4.21 1gjqA1 VAL 542 HB 0.09 -0.09 0.23 -0.04 2.12 2.31 1gjqA1 VAL 542 HG13 -0.22 -0.01 0.04 -0.04 0.97 0.73 1gjqA1 VAL 542 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.86 1gjqA1 TYR 543 H -0.21 0.48 0.10 -0.55 8.29 8.10 1gjqA1 TYR 543 HA 0.07 0.16 0.28 -0.75 4.56 4.32 1gjqA1 TYR 543 HB2 0.16 0.17 0.18 -0.04 3.06 3.54 1gjqA1 TYR 543 HB3 0.14 0.08 0.17 -0.04 2.98 3.33 1gjqA1 TYR 543 HD2 0.23 0.01 -0.21 -0.04 7.15 7.14 1gjqA1 TYR 543 HE2 0.27 0.08 0.08 -0.04 6.85 7.25