============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 25 1.040 -5.212 3.907 14.263 -99.200 -91.000 TRP6 25 1.020 -4.802 4.001 16.605 -99.200 -91.000 PHE 33 1.000 -4.133 -9.299 14.001 -99.200 -91.000 PHE 34 1.000 -12.209 -6.457 13.665 -99.200 -91.000 TRP 57 1.040 -24.855 -1.125 15.284 -99.200 -91.000 TRP6 57 1.020 -24.519 -2.616 13.466 -99.200 -91.000 PHE 89 1.000 -27.859 -11.011 23.807 -99.200 -91.000 PHE 109 1.000 -12.626 -13.589 17.506 -99.200 -91.000 TYR 117 0.840 -11.834 -3.190 23.783 -99.200 -91.000 PHE 125 1.000 -18.410 -11.530 31.855 -99.200 -91.000 TYR 130 0.840 -5.968 -12.857 18.850 -99.200 -91.000 PHE 141 1.000 -4.360 8.546 21.509 -99.200 -91.000 TYR 144 0.840 -7.633 7.417 27.061 -99.200 -91.000 PHE 145 1.000 -7.256 -3.264 25.821 -99.200 -91.000 PHE 152 1.000 -5.918 -11.247 30.049 -99.200 -91.000 TYR 156 0.840 3.322 -13.136 17.512 -99.200 -91.000 PHE 161 1.000 4.327 -6.672 10.156 -99.200 -91.000 TYR 168 0.840 1.140 -1.541 11.244 -99.200 -91.000 PHE 170 1.000 -0.707 -6.701 13.496 -99.200 -91.000 PHE 173 1.000 -0.329 -8.495 26.230 -99.200 -91.000 HIS 205 0.900 26.957 -22.606 22.494 -99.200 -91.000 PHE 207 1.000 16.080 -20.623 26.836 -99.200 -91.000 TYR 213 0.840 14.625 -15.832 27.110 -99.200 -91.000 PHE 220 1.000 6.997 -22.603 22.866 -99.200 -91.000 HIS 224 0.900 10.637 -5.530 18.473 -99.200 -91.000 TYR 225 0.840 13.347 -9.761 12.875 -99.200 -91.000 PHE 227 1.000 11.491 -10.214 22.369 -99.200 -91.000 TYR 229 0.840 21.286 -5.127 22.824 -99.200 -91.000 TYR 242 0.840 35.720 -11.756 36.201 -99.200 -91.000 TYR 252 0.840 30.885 -11.791 34.272 -99.200 -91.000 PHE 255 1.000 35.332 -16.733 18.929 -99.200 -91.000 PHE 261 1.000 19.093 -6.235 15.154 -99.200 -91.000 PHE 267 1.000 17.626 3.278 12.118 -99.200 -91.000 PHE 281 1.000 23.801 11.723 9.832 -99.200 -91.000 TRP 286 1.040 34.968 11.793 12.081 -99.200 -91.000 TRP6 286 1.020 36.025 10.193 13.455 -99.200 -91.000 PHE 287 1.000 33.379 5.392 11.701 -99.200 -91.000 HIS 296 0.900 37.030 17.742 11.122 -99.200 -91.000 TYR 303 0.840 31.121 16.230 23.910 -99.200 -91.000 TRP 305 1.040 35.411 7.402 17.662 -99.200 -91.000 TRP6 305 1.020 37.135 5.807 17.338 -99.200 -91.000 TYR 313 0.840 44.335 4.856 24.058 -99.200 -91.000 HIS 321 0.900 54.359 9.907 16.529 -99.200 -91.000 TYR 331 0.840 36.181 1.399 13.142 -99.200 -91.000 PHE 333 1.000 44.370 7.102 5.512 -99.200 -91.000 TRP 335 1.040 34.937 2.181 6.287 -99.200 -91.000 TRP6 335 1.020 32.771 2.962 6.740 -99.200 -91.000 HIS 337 0.900 41.686 8.656 1.557 -99.200 -91.000 TYR 338 0.840 43.084 -1.931 3.042 -99.200 -91.000 TYR 342 0.840 46.943 9.157 9.794 -99.200 -91.000 HIS 346 0.900 45.268 19.405 11.074 -99.200 -91.000 TYR 349 0.840 46.110 11.559 4.540 -99.200 -91.000 HIS 373 0.900 28.170 -6.234 -4.775 -99.200 -91.000 TRP 378 1.040 42.421 -7.364 10.958 -99.200 -91.000 TRP6 378 1.020 42.238 -6.627 13.191 -99.200 -91.000 HIS 392 0.900 32.702 -0.272 12.907 -99.200 -91.000 TYR 397 0.840 27.624 -3.258 2.747 -99.200 -91.000 TYR 398 0.840 22.143 -11.372 -1.694 -99.200 -91.000 TYR 410 0.840 33.624 -11.877 12.573 -99.200 -91.000 PHE 422 1.000 26.637 4.937 19.610 -99.200 -91.000 TYR 427 0.840 28.442 -1.232 9.866 -99.200 -91.000 TYR 440 0.840 20.263 -1.554 -5.803 -99.200 -91.000 PHE 448 1.000 26.751 -13.264 10.302 -99.200 -91.000 HIS 453 0.900 33.603 -7.757 24.859 -99.200 -91.000 TYR 455 0.840 34.016 -3.426 28.546 -99.200 -91.000 HIS 458 0.900 29.016 -1.257 30.474 -99.200 -91.000 PHE 473 1.000 13.570 -2.502 16.451 -99.200 -91.000 PHE 478 1.000 18.541 8.395 4.640 -99.200 -91.000 PHE 488 1.000 22.303 10.462 2.831 -99.200 -91.000 TRP 490 1.040 20.553 15.344 13.761 -99.200 -91.000 TRP6 490 1.020 20.031 13.061 14.040 -99.200 -91.000 TYR 498 0.840 14.098 5.838 19.758 -99.200 -91.000 TYR 499 0.840 6.180 7.553 20.495 -99.200 -91.000 TYR 501 0.840 10.538 0.725 28.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hj3B1 GLU 3 HA -0.02 0.00 0.19 -0.75 4.29 3.71 3hj3B1 GLU 3 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.06 3hj3B1 GLU 3 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.85 3hj3B1 GLU 3 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 3hj3B1 GLU 3 HG3 -0.01 -0.36 0.09 -0.04 2.34 2.01 3hj3B1 LYS 4 H -0.02 0.09 0.04 -0.55 8.42 7.98 3hj3B1 LYS 4 HA -0.03 0.12 0.80 -0.75 4.32 4.45 3hj3B1 LYS 4 HB2 -0.03 0.14 -0.33 -0.04 1.87 1.61 3hj3B1 LYS 4 HB3 -0.04 -0.13 0.02 -0.04 1.79 1.60 3hj3B1 LYS 4 HG2 -0.06 -0.17 -0.24 -0.04 1.46 0.95 3hj3B1 LYS 4 HG3 -0.06 0.03 -0.00 -0.04 1.46 1.39 3hj3B1 LYS 4 HD2 -0.04 0.18 -0.11 -0.04 1.69 1.69 3hj3B1 LYS 4 HD3 -0.03 -0.09 0.07 -0.04 1.68 1.58 3hj3B1 LYS 4 HE2 -0.03 0.17 0.10 -0.04 2.99 3.18 3hj3B1 LYS 4 HE3 -0.05 -0.25 -0.15 -0.04 2.99 2.50 3hj3B1 ASN 5 H -0.06 0.20 0.24 -0.55 8.53 8.36 3hj3B1 ASN 5 HA -0.03 0.01 0.16 -0.75 4.76 4.14 3hj3B1 ASN 5 HB2 -0.04 0.04 0.17 -0.04 2.88 3.00 3hj3B1 ASN 5 HB3 -0.12 -0.01 0.05 -0.04 2.79 2.67 3hj3B1 ASN 5 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 3hj3B1 ASN 5 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 3hj3B1 VAL 6 H -0.02 0.14 0.28 -0.55 8.24 8.10 3hj3B1 VAL 6 HA -0.13 0.33 0.97 -0.75 4.13 4.54 3hj3B1 VAL 6 HB 0.04 -0.03 0.32 -0.04 2.12 2.42 3hj3B1 VAL 6 HG13 0.06 -0.04 -0.20 -0.04 0.97 0.75 3hj3B1 VAL 6 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.88 3hj3B1 SER 7 H -0.19 0.85 0.38 -0.55 8.46 8.95 3hj3B1 SER 7 HA 0.14 0.15 1.17 -0.75 4.49 5.20 3hj3B1 SER 7 HB2 0.09 0.05 0.07 -0.04 3.95 4.12 3hj3B1 SER 7 HB3 0.48 0.06 -0.11 -0.04 3.93 4.33 3hj3B1 ILE 8 H 0.20 0.57 0.38 -0.55 8.25 8.85 3hj3B1 ILE 8 HA 0.33 0.17 0.94 -0.75 4.18 4.87 3hj3B1 ILE 8 HB 0.16 0.05 0.17 -0.04 1.89 2.23 3hj3B1 ILE 8 HG12 0.48 0.03 0.05 -0.04 1.49 2.00 3hj3B1 ILE 8 HG13 0.26 -0.06 -0.08 -0.04 1.21 1.29 3hj3B1 ILE 8 HG23 0.09 0.00 -0.20 -0.04 0.93 0.78 3hj3B1 ILE 8 HD13 0.29 -0.00 -0.04 -0.04 0.88 1.08 3hj3B1 VAL 9 H 0.37 0.57 0.29 -0.55 8.24 8.92 3hj3B1 VAL 9 HA 0.30 0.20 0.86 -0.75 4.13 4.74 3hj3B1 VAL 9 HB 0.23 -0.02 0.10 -0.04 2.12 2.39 3hj3B1 VAL 9 HG13 0.12 -0.02 -0.03 -0.04 0.97 1.01 3hj3B1 VAL 9 HG23 0.07 0.02 -0.17 -0.04 0.95 0.82 3hj3B1 VAL 10 H 0.12 0.68 0.29 -0.55 8.24 8.77 3hj3B1 VAL 10 HA 0.18 0.10 0.66 -0.75 4.13 4.31 3hj3B1 VAL 10 HB -0.53 0.04 -0.22 -0.04 2.12 1.37 3hj3B1 VAL 10 HG13 -1.19 0.00 -0.19 -0.04 0.97 -0.44 3hj3B1 VAL 10 HG23 -0.24 -0.02 -0.19 -0.04 0.95 0.46 3hj3B1 ALA 11 H 0.17 0.21 0.18 -0.55 8.40 8.41 3hj3B1 ALA 11 HA 0.02 0.20 1.01 -0.75 4.34 4.81 3hj3B1 ALA 11 HB3 0.23 -0.01 0.07 -0.04 1.41 1.66 3hj3B1 ALA 12 H -0.06 0.81 0.39 -0.55 8.40 8.99 3hj3B1 ALA 12 HA 0.31 0.30 0.82 -0.75 4.34 5.01 3hj3B1 ALA 12 HB3 -0.00 -0.03 -0.19 -0.04 1.41 1.15 3hj3B1 SER 13 H 0.02 0.28 0.20 -0.55 8.46 8.41 3hj3B1 SER 13 HA -0.04 0.24 0.56 -0.75 4.49 4.50 3hj3B1 SER 13 HB2 0.11 0.06 0.18 -0.04 3.95 4.26 3hj3B1 SER 13 HB3 0.27 0.16 0.23 -0.04 3.93 4.54 3hj3B1 VAL 14 H -0.11 0.50 0.30 -0.55 8.24 8.38 3hj3B1 VAL 14 HA -0.07 0.11 0.22 -0.75 4.13 3.64 3hj3B1 VAL 14 HB -0.08 0.00 -0.05 -0.04 2.12 1.96 3hj3B1 VAL 14 HG13 -0.22 0.02 0.07 -0.04 0.97 0.80 3hj3B1 VAL 14 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.74 3hj3B1 LEU 15 H -0.18 -0.04 -0.11 -0.55 8.37 7.49 3hj3B1 LEU 15 HA -0.11 0.30 0.75 -0.75 4.35 4.53 3hj3B1 LEU 15 HB2 -0.16 -0.14 0.08 -0.04 1.64 1.38 3hj3B1 LEU 15 HB3 -0.10 0.05 -0.02 -0.04 1.64 1.53 3hj3B1 LEU 15 HG -0.39 -0.06 -0.04 -0.04 1.64 1.11 3hj3B1 LEU 15 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.78 3hj3B1 LEU 15 HD23 -0.15 0.05 -0.10 -0.04 0.89 0.65 3hj3B1 SER 16 H -0.06 -0.07 -0.02 -0.55 8.46 7.76 3hj3B1 SER 16 HA -0.04 0.36 0.92 -0.75 4.49 4.98 3hj3B1 SER 16 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 3hj3B1 SER 16 HB3 0.02 0.05 -0.05 -0.04 3.93 3.91 3hj3B1 SER 17 H -0.07 0.30 -0.15 -0.55 8.46 7.99 3hj3B1 SER 17 HA -0.02 0.19 0.26 -0.75 4.49 4.17 3hj3B1 SER 17 HB2 0.08 0.15 0.25 -0.04 3.95 4.39 3hj3B1 SER 17 HB3 0.14 -0.12 0.22 -0.04 3.93 4.13 3hj3B1 GLY 18 H -0.53 -0.02 -0.07 -0.55 8.43 7.27 3hj3B1 GLY 18 HA2 -0.64 0.27 0.84 -0.51 4.01 3.98 3hj3B1 GLY 18 HA3 -2.50 0.02 0.37 -0.51 4.01 1.38 3hj3B1 ILE 19 H -0.25 0.38 0.39 -0.55 8.25 8.22 3hj3B1 ILE 19 HA 0.06 0.26 0.99 -0.75 4.18 4.73 3hj3B1 ILE 19 HB 0.12 0.04 0.13 -0.04 1.89 2.13 3hj3B1 ILE 19 HG12 -0.01 0.05 -0.46 -0.04 1.49 1.03 3hj3B1 ILE 19 HG13 -0.02 -0.01 -0.39 -0.04 1.21 0.75 3hj3B1 ILE 19 HG23 0.12 0.08 -0.20 -0.04 0.93 0.89 3hj3B1 ILE 19 HD13 0.25 -0.04 -0.19 -0.04 0.88 0.86 3hj3B1 GLY 20 H -0.13 0.13 0.32 -0.55 8.43 8.19 3hj3B1 GLY 20 HA2 -0.23 0.31 0.83 -0.51 4.01 4.41 3hj3B1 GLY 20 HA3 -0.12 -0.06 0.24 -0.51 4.01 3.56 3hj3B1 ILE 21 H -0.14 0.95 0.24 -0.55 8.25 8.74 3hj3B1 ILE 21 HA -0.06 -0.13 0.70 -0.75 4.18 3.93 3hj3B1 ILE 21 HB -0.09 0.14 0.07 -0.04 1.89 1.97 3hj3B1 ILE 21 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.29 3hj3B1 ILE 21 HG13 -0.07 0.03 -0.42 -0.04 1.21 0.71 3hj3B1 ILE 21 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.62 3hj3B1 ILE 21 HD13 -0.06 -0.05 -0.27 -0.04 0.88 0.46 3hj3B1 ASN 22 H -0.05 0.11 0.07 -0.55 8.53 8.12 3hj3B1 ASN 22 HA -0.04 0.02 0.32 -0.75 4.76 4.31 3hj3B1 ASN 22 HB2 -0.06 0.14 -0.11 -0.04 2.88 2.81 3hj3B1 ASN 22 HB3 -0.04 0.05 0.17 -0.04 2.79 2.93 3hj3B1 ASN 22 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.91 3hj3B1 ASN 22 HD22 -0.05 0.06 -0.12 -0.04 7.74 7.59 3hj3B1 GLY 23 H -0.05 -0.02 -0.24 -0.55 8.43 7.57 3hj3B1 GLY 23 HA2 -0.04 -0.09 0.25 -0.51 4.01 3.61 3hj3B1 GLY 23 HA3 -0.04 0.14 0.38 -0.51 4.01 3.97 3hj3B1 GLN 24 H -0.09 0.23 -0.23 -0.55 8.47 7.82 3hj3B1 GLN 24 HA -0.10 0.19 0.81 -0.75 4.36 4.51 3hj3B1 GLN 24 HB2 -0.10 0.12 -0.08 -0.04 2.15 2.04 3hj3B1 GLN 24 HB3 -0.12 0.03 0.08 -0.04 2.02 1.96 3hj3B1 GLN 24 HG2 -0.08 0.03 0.06 -0.04 2.40 2.37 3hj3B1 GLN 24 HG3 -0.07 0.04 -0.30 -0.04 2.39 2.02 3hj3B1 GLN 24 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 3hj3B1 GLN 24 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 3hj3B1 LEU 25 H -0.18 0.17 0.19 -0.55 8.37 8.00 3hj3B1 LEU 25 HA -0.45 0.18 0.66 -0.75 4.35 3.99 3hj3B1 LEU 25 HB2 -0.30 0.11 0.19 -0.04 1.64 1.60 3hj3B1 LEU 25 HB3 -0.89 -0.03 0.12 -0.04 1.64 0.80 3hj3B1 LEU 25 HG -0.15 -0.04 0.09 -0.04 1.64 1.50 3hj3B1 LEU 25 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3hj3B1 LEU 25 HD23 -0.17 0.01 0.06 -0.04 0.89 0.76 3hj3B1 PRO 26 HA -0.23 0.16 0.47 -0.51 4.44 4.34 3hj3B1 PRO 26 HB2 0.03 0.03 -0.06 -0.04 2.28 2.24 3hj3B1 PRO 26 HB3 -0.18 0.11 -0.00 -0.04 2.02 1.91 3hj3B1 PRO 26 HG2 -0.31 0.06 -0.27 -0.04 2.03 1.47 3hj3B1 PRO 26 HG3 -0.17 -0.13 -0.27 -0.04 2.03 1.42 3hj3B1 PRO 26 HD2 -3.14 0.11 -0.01 -0.04 3.68 0.60 3hj3B1 PRO 26 HD3 -0.98 0.28 -0.08 -0.04 3.65 2.82 3hj3B1 TRP 27 H -0.81 0.15 -0.49 -0.55 7.97 6.27 3hj3B1 TRP 27 HA -0.00 0.17 0.52 -0.75 4.62 4.55 3hj3B1 TRP 27 HB2 -0.01 -0.06 -0.05 -0.04 3.23 3.07 3hj3B1 TRP 27 HB3 0.02 0.13 -0.22 -0.04 3.23 3.13 3hj3B1 TRP 27 HD1 -0.04 -0.13 -0.56 -0.04 7.22 6.45 3hj3B1 TRP 27 HE1 -0.03 0.00 -0.08 -0.04 10.20 10.05 3hj3B1 TRP 27 HE3 0.12 0.09 -0.27 -0.04 7.59 7.49 3hj3B1 TRP 27 HZ2 -0.01 0.06 -0.11 -0.04 7.44 7.33 3hj3B1 TRP 27 HZ3 0.20 -0.01 -0.07 -0.04 7.13 7.21 3hj3B1 TRP 27 HH2 -0.03 0.22 0.03 -0.04 7.19 7.36 3hj3B1 SER 28 H 0.26 0.24 -0.01 -0.55 8.46 8.40 3hj3B1 SER 28 HA 0.19 0.15 0.77 -0.75 4.49 4.84 3hj3B1 SER 28 HB2 0.05 0.09 -0.10 -0.04 3.95 3.96 3hj3B1 SER 28 HB3 0.08 0.01 0.11 -0.04 3.93 4.09 3hj3B1 ILE 29 H 0.20 0.24 -0.09 -0.55 8.25 8.05 3hj3B1 ILE 29 HA -0.01 0.22 0.96 -0.75 4.18 4.60 3hj3B1 ILE 29 HB -0.28 0.00 0.07 -0.04 1.89 1.63 3hj3B1 ILE 29 HG12 -0.12 0.14 -0.18 -0.04 1.49 1.30 3hj3B1 ILE 29 HG13 -0.01 -0.17 -0.55 -0.04 1.21 0.44 3hj3B1 ILE 29 HG23 -0.60 -0.05 -0.13 -0.04 0.93 0.11 3hj3B1 ILE 29 HD13 -0.62 0.03 -0.16 -0.04 0.88 0.09 3hj3B1 SER 30 H 0.02 0.28 0.08 -0.55 8.46 8.29 3hj3B1 SER 30 HA 0.04 0.07 0.18 -0.75 4.49 4.02 3hj3B1 SER 30 HB2 0.04 0.07 0.04 -0.04 3.95 4.05 3hj3B1 SER 30 HB3 0.03 0.07 0.04 -0.04 3.93 4.03 3hj3B1 GLU 31 H 0.03 0.12 -0.16 -0.55 8.60 8.05 3hj3B1 GLU 31 HA 0.08 0.13 0.47 -0.75 4.29 4.22 3hj3B1 GLU 31 HB2 0.18 -0.02 -0.02 -0.04 2.09 2.18 3hj3B1 GLU 31 HB3 0.18 0.05 -0.05 -0.04 1.99 2.13 3hj3B1 GLU 31 HG2 0.11 0.07 -0.01 -0.04 2.34 2.47 3hj3B1 GLU 31 HG3 0.07 0.04 0.03 -0.04 2.34 2.43 3hj3B1 ASP 32 H -0.03 0.24 -0.28 -0.55 8.40 7.78 3hj3B1 ASP 32 HA 0.36 0.05 0.36 -0.75 4.63 4.65 3hj3B1 ASP 32 HB2 -0.21 -0.04 0.03 -0.04 2.71 2.45 3hj3B1 ASP 32 HB3 0.02 0.21 0.10 -0.04 2.70 2.98 3hj3B1 LEU 33 H 0.09 0.18 -0.18 -0.55 8.37 7.91 3hj3B1 LEU 33 HA 0.12 0.06 0.46 -0.75 4.35 4.24 3hj3B1 LEU 33 HB2 0.05 0.07 0.06 -0.04 1.64 1.78 3hj3B1 LEU 33 HB3 0.03 0.04 0.01 -0.04 1.64 1.67 3hj3B1 LEU 33 HG 0.05 -0.05 -0.06 -0.04 1.64 1.55 3hj3B1 LEU 33 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 3hj3B1 LEU 33 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3hj3B1 LYS 34 H 0.10 0.54 -0.24 -0.55 8.42 8.26 3hj3B1 LYS 34 HA 0.06 0.05 0.53 -0.75 4.32 4.21 3hj3B1 LYS 34 HB2 0.07 0.00 0.21 -0.04 1.87 2.11 3hj3B1 LYS 34 HB3 0.04 -0.02 0.00 -0.04 1.79 1.77 3hj3B1 LYS 34 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 3hj3B1 LYS 34 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 3hj3B1 LYS 34 HD2 0.04 -0.06 -0.07 -0.04 1.69 1.55 3hj3B1 LYS 34 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 3hj3B1 LYS 34 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 3hj3B1 LYS 34 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 3hj3B1 PHE 35 H 0.24 0.60 -0.08 -0.55 8.34 8.55 3hj3B1 PHE 35 HA -0.13 0.01 0.32 -0.75 4.62 4.07 3hj3B1 PHE 35 HB2 -0.24 -0.01 0.05 -0.04 3.15 2.91 3hj3B1 PHE 35 HB3 0.17 0.04 0.18 -0.04 3.06 3.41 3hj3B1 PHE 35 HD2 -0.07 0.00 -0.07 -0.04 7.28 7.11 3hj3B1 PHE 35 HE2 0.03 0.02 -0.12 -0.04 7.38 7.26 3hj3B1 PHE 35 HZ 0.20 0.02 -0.09 -0.04 7.32 7.41 3hj3B1 PHE 36 H 0.34 0.70 -0.01 -0.55 8.34 8.82 3hj3B1 PHE 36 HA -0.28 -0.03 0.31 -0.75 4.62 3.87 3hj3B1 PHE 36 HB2 0.08 -0.03 0.07 -0.04 3.15 3.23 3hj3B1 PHE 36 HB3 0.01 0.09 0.15 -0.04 3.06 3.27 3hj3B1 PHE 36 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.07 3hj3B1 PHE 36 HE2 0.01 0.03 -0.09 -0.04 7.38 7.28 3hj3B1 PHE 36 HZ 0.00 -0.03 -0.09 -0.04 7.32 7.16 3hj3B1 SER 37 H 0.16 0.53 -0.34 -0.55 8.46 8.27 3hj3B1 SER 37 HA -0.04 0.01 0.33 -0.75 4.49 4.04 3hj3B1 SER 37 HB2 0.12 0.01 0.09 -0.04 3.95 4.14 3hj3B1 SER 37 HB3 0.02 0.14 0.12 -0.04 3.93 4.17 3hj3B1 LYS 38 H -0.18 0.53 -0.08 -0.55 8.42 8.14 3hj3B1 LYS 38 HA -0.16 0.03 0.51 -0.75 4.32 3.94 3hj3B1 LYS 38 HB2 -0.22 0.04 0.14 -0.04 1.87 1.78 3hj3B1 LYS 38 HB3 -0.16 -0.06 0.00 -0.04 1.79 1.54 3hj3B1 LYS 38 HG2 -0.06 0.21 0.01 -0.04 1.46 1.58 3hj3B1 LYS 38 HG3 -0.06 -0.08 -0.03 -0.04 1.46 1.25 3hj3B1 LYS 38 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.56 3hj3B1 LYS 38 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.51 3hj3B1 LYS 38 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 3hj3B1 LYS 38 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 3hj3B1 ILE 39 H -0.64 0.62 -0.06 -0.55 8.25 7.62 3hj3B1 ILE 39 HA -0.48 0.00 0.30 -0.75 4.18 3.26 3hj3B1 ILE 39 HB -1.23 0.07 0.05 -0.04 1.89 0.73 3hj3B1 ILE 39 HG12 -1.62 -0.04 -0.05 -0.04 1.49 -0.26 3hj3B1 ILE 39 HG13 -0.70 0.03 0.03 -0.04 1.21 0.52 3hj3B1 ILE 39 HG23 -0.96 0.02 -0.13 -0.04 0.93 -0.18 3hj3B1 ILE 39 HD13 -0.57 -0.02 -0.07 -0.04 0.88 0.18 3hj3B1 THR 40 H -0.72 0.48 -0.27 -0.55 8.28 7.22 3hj3B1 THR 40 HA -1.56 0.09 0.36 -0.75 4.39 2.53 3hj3B1 THR 40 HB -0.79 -0.08 -0.01 -0.04 4.32 3.40 3hj3B1 THR 40 HG23 -1.47 0.08 -0.03 -0.04 1.22 -0.24 3hj3B1 ASN 41 H -0.30 0.22 -0.42 -0.55 8.53 7.49 3hj3B1 ASN 41 HA -0.10 0.14 0.78 -0.75 4.76 4.82 3hj3B1 ASN 41 HB2 -0.13 0.13 0.16 -0.04 2.88 2.99 3hj3B1 ASN 41 HB3 -0.07 -0.09 -0.09 -0.04 2.79 2.50 3hj3B1 ASN 41 HD21 -0.03 -0.06 -0.06 -0.04 7.03 6.84 3hj3B1 ASN 41 HD22 -0.09 0.38 0.04 -0.04 7.74 8.02 3hj3B1 ASN 42 H -0.16 0.34 -0.04 -0.55 8.53 8.13 3hj3B1 ASN 42 HA -0.05 -0.08 0.41 -0.75 4.76 4.28 3hj3B1 ASN 42 HB2 -0.13 0.23 0.17 -0.04 2.88 3.11 3hj3B1 ASN 42 HB3 -0.07 0.09 0.10 -0.04 2.79 2.88 3hj3B1 ASN 42 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 3hj3B1 ASN 42 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.66 3hj3B1 LYS 43 H -0.01 0.23 0.19 -0.55 8.42 8.28 3hj3B1 LYS 43 HA 0.02 0.02 0.49 -0.75 4.32 4.10 3hj3B1 LYS 43 HB2 0.01 -0.14 -0.09 -0.04 1.87 1.61 3hj3B1 LYS 43 HB3 0.03 0.14 -0.17 -0.04 1.79 1.76 3hj3B1 LYS 43 HG2 -0.00 0.42 -0.12 -0.04 1.46 1.71 3hj3B1 LYS 43 HG3 -0.00 -0.10 -0.20 -0.04 1.46 1.11 3hj3B1 LYS 43 HD2 0.01 0.05 -0.20 -0.04 1.69 1.50 3hj3B1 LYS 43 HD3 0.01 -0.09 -0.10 -0.04 1.68 1.47 3hj3B1 LYS 43 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 3hj3B1 LYS 43 HE3 -0.00 -0.16 -0.12 -0.04 2.99 2.67 3hj3B1 CYS 44 H 0.01 0.12 0.11 -0.55 8.50 8.18 3hj3B1 CYS 44 HA -0.00 0.14 0.63 -0.75 4.58 4.59 3hj3B1 CYS 44 HB2 -0.00 -0.01 0.08 -0.04 2.97 3.00 3hj3B1 CYS 44 HB3 -0.00 -0.00 0.06 -0.04 2.97 2.98 3hj3B1 ASP 45 H 0.00 0.10 0.05 -0.55 8.40 8.01 3hj3B1 ASP 45 HA -0.00 0.06 0.47 -0.75 4.63 4.40 3hj3B1 ASP 45 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 3hj3B1 ASP 45 HB3 0.00 0.06 0.17 -0.04 2.70 2.89 3hj3B1 SER 46 H -0.00 0.19 0.24 -0.55 8.46 8.35 3hj3B1 SER 46 HA -0.00 0.19 0.41 -0.75 4.49 4.33 3hj3B1 SER 46 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 3hj3B1 SER 46 HB3 -0.00 0.03 0.16 -0.04 3.93 4.07 3hj3B1 ASN 47 H 0.00 -0.09 -0.67 -0.55 8.53 7.22 3hj3B1 ASN 47 HA 0.00 0.19 0.87 -0.75 4.76 5.07 3hj3B1 ASN 47 HB2 -0.00 -0.08 -0.02 -0.04 2.88 2.74 3hj3B1 ASN 47 HB3 0.00 0.02 0.02 -0.04 2.79 2.79 3hj3B1 ASN 47 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 3hj3B1 ASN 47 HD22 -0.00 -0.05 -0.07 -0.04 7.74 7.58 3hj3B1 LYS 48 H 0.00 0.45 -0.01 -0.55 8.42 8.31 3hj3B1 LYS 48 HA 0.00 0.19 0.98 -0.75 4.32 4.74 3hj3B1 LYS 48 HB2 0.00 -0.10 0.04 -0.04 1.87 1.78 3hj3B1 LYS 48 HB3 0.00 0.16 -0.00 -0.04 1.79 1.91 3hj3B1 LYS 48 HG2 -0.00 0.15 -0.00 -0.04 1.46 1.57 3hj3B1 LYS 48 HG3 -0.00 -0.23 -0.23 -0.04 1.46 0.96 3hj3B1 LYS 48 HD2 -0.00 -0.16 -0.02 -0.04 1.69 1.47 3hj3B1 LYS 48 HD3 -0.00 0.22 -0.19 -0.04 1.68 1.67 3hj3B1 LYS 48 HE2 -0.00 -0.15 -0.04 -0.04 2.99 2.76 3hj3B1 LYS 48 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.88 3hj3B1 LYS 49 H 0.01 0.84 0.45 -0.55 8.42 9.16 3hj3B1 LYS 49 HA 0.02 0.23 0.92 -0.75 4.32 4.74 3hj3B1 LYS 49 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.78 3hj3B1 LYS 49 HB3 0.02 0.08 0.11 -0.04 1.79 1.95 3hj3B1 LYS 49 HG2 0.01 0.16 -0.10 -0.04 1.46 1.50 3hj3B1 LYS 49 HG3 0.01 -0.07 -0.37 -0.04 1.46 0.99 3hj3B1 LYS 49 HD2 0.01 -0.04 -0.20 -0.04 1.69 1.42 3hj3B1 LYS 49 HD3 0.01 0.06 -0.28 -0.04 1.68 1.43 3hj3B1 LYS 49 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.85 3hj3B1 LYS 49 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.81 3hj3B1 ASN 50 H 0.04 0.29 0.28 -0.55 8.53 8.59 3hj3B1 ASN 50 HA 0.07 0.11 1.01 -0.75 4.76 5.19 3hj3B1 ASN 50 HB2 0.09 0.12 0.16 -0.04 2.88 3.21 3hj3B1 ASN 50 HB3 0.33 -0.02 0.02 -0.04 2.79 3.08 3hj3B1 ASN 50 HD21 0.09 0.28 -0.41 -0.04 7.03 6.95 3hj3B1 ASN 50 HD22 0.04 0.25 -0.36 -0.04 7.74 7.64 3hj3B1 ALA 51 H 0.07 0.58 0.36 -0.55 8.40 8.86 3hj3B1 ALA 51 HA 0.05 0.24 1.14 -0.75 4.34 5.02 3hj3B1 ALA 51 HB3 0.01 -0.01 0.04 -0.04 1.41 1.42 3hj3B1 LEU 52 H 0.07 0.48 0.22 -0.55 8.37 8.60 3hj3B1 LEU 52 HA 0.18 0.23 1.09 -0.75 4.35 5.09 3hj3B1 LEU 52 HB2 0.13 -0.10 0.02 -0.04 1.64 1.64 3hj3B1 LEU 52 HB3 0.17 0.00 0.01 -0.04 1.64 1.78 3hj3B1 LEU 52 HG 0.08 -0.01 -0.11 -0.04 1.64 1.56 3hj3B1 LEU 52 HD13 0.08 0.00 -0.11 -0.04 0.93 0.86 3hj3B1 LEU 52 HD23 0.05 -0.03 -0.41 -0.04 0.89 0.45 3hj3B1 ILE 53 H 0.10 0.88 0.50 -0.55 8.25 9.18 3hj3B1 ILE 53 HA 0.00 0.28 1.09 -0.75 4.18 4.80 3hj3B1 ILE 53 HB 0.03 -0.07 0.24 -0.04 1.89 2.05 3hj3B1 ILE 53 HG12 -0.05 0.03 -0.08 -0.04 1.49 1.34 3hj3B1 ILE 53 HG13 -0.00 0.06 -0.16 -0.04 1.21 1.07 3hj3B1 ILE 53 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.74 3hj3B1 ILE 53 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.62 3hj3B1 MET 54 H -0.02 0.78 0.42 -0.55 8.47 9.10 3hj3B1 MET 54 HA -0.01 0.04 0.80 -0.75 4.52 4.59 3hj3B1 MET 54 HB2 0.07 -0.04 -0.08 -0.04 2.15 2.06 3hj3B1 MET 54 HB3 0.08 0.07 -0.20 -0.04 2.03 1.94 3hj3B1 MET 54 HG2 0.03 0.06 -0.22 -0.04 2.63 2.46 3hj3B1 MET 54 HG3 0.04 -0.07 -0.19 -0.04 2.56 2.29 3hj3B1 MET 54 HE3 0.17 0.02 -0.19 -0.04 2.10 2.05 3hj3B1 GLY 55 H -0.02 0.50 0.35 -0.55 8.43 8.71 3hj3B1 GLY 55 HA2 0.01 0.19 0.73 -0.51 4.01 4.44 3hj3B1 GLY 55 HA3 0.01 -0.07 0.47 -0.51 4.01 3.91 3hj3B1 ARG 56 H 0.05 0.44 0.28 -0.55 8.46 8.69 3hj3B1 ARG 56 HA 0.20 0.12 0.34 -0.75 4.34 4.25 3hj3B1 ARG 56 HB2 0.08 0.08 0.15 -0.04 1.90 2.17 3hj3B1 ARG 56 HB3 0.07 -0.05 0.15 -0.04 1.80 1.93 3hj3B1 ARG 56 HG2 0.18 0.01 -0.10 -0.04 1.67 1.71 3hj3B1 ARG 56 HG3 0.17 0.03 0.01 -0.04 1.67 1.84 3hj3B1 ARG 56 HD2 0.08 0.03 -0.01 -0.04 3.22 3.28 3hj3B1 ARG 56 HD3 0.06 -0.05 0.04 -0.04 3.22 3.23 3hj3B1 LYS 57 H 0.06 0.04 -0.22 -0.55 8.42 7.74 3hj3B1 LYS 57 HA 0.05 0.14 0.38 -0.75 4.32 4.13 3hj3B1 LYS 57 HB2 0.02 -0.10 0.11 -0.04 1.87 1.87 3hj3B1 LYS 57 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 3hj3B1 LYS 57 HG2 0.02 0.09 0.03 -0.04 1.46 1.56 3hj3B1 LYS 57 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 3hj3B1 LYS 57 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 3hj3B1 LYS 57 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3hj3B1 LYS 57 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 3hj3B1 LYS 57 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 3hj3B1 THR 58 H 0.06 0.05 -0.18 -0.55 8.28 7.67 3hj3B1 THR 58 HA 0.03 0.09 0.45 -0.75 4.39 4.20 3hj3B1 THR 58 HB 0.07 0.09 -0.00 -0.04 4.32 4.44 3hj3B1 THR 58 HG23 0.05 0.04 -0.24 -0.04 1.22 1.03 3hj3B1 TRP 59 H 0.28 0.46 -0.21 -0.55 7.97 7.96 3hj3B1 TRP 59 HA -0.01 0.06 0.41 -0.75 4.62 4.33 3hj3B1 TRP 59 HB2 0.01 -0.01 -0.07 -0.04 3.23 3.12 3hj3B1 TRP 59 HB3 -0.00 0.10 0.11 -0.04 3.23 3.40 3hj3B1 TRP 59 HD1 0.00 -0.05 -0.07 -0.04 7.22 7.06 3hj3B1 TRP 59 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 3hj3B1 TRP 59 HE3 0.01 0.01 -0.08 -0.04 7.59 7.48 3hj3B1 TRP 59 HZ2 0.00 0.05 -0.11 -0.04 7.44 7.34 3hj3B1 TRP 59 HZ3 0.01 0.17 -0.31 -0.04 7.13 6.96 3hj3B1 TRP 59 HH2 0.01 0.05 -0.42 -0.04 7.19 6.79 3hj3B1 ASP 60 H 0.09 0.54 -0.15 -0.55 8.40 8.33 3hj3B1 ASP 60 HA -0.25 0.02 0.41 -0.75 4.63 4.04 3hj3B1 ASP 60 HB2 -0.02 0.14 0.20 -0.04 2.71 2.98 3hj3B1 ASP 60 HB3 -0.07 -0.01 0.03 -0.04 2.70 2.61 3hj3B1 SER 61 H -0.02 0.42 -0.15 -0.55 8.46 8.16 3hj3B1 SER 61 HA -0.07 0.05 0.42 -0.75 4.49 4.14 3hj3B1 SER 61 HB2 -0.02 0.20 0.24 -0.04 3.95 4.34 3hj3B1 SER 61 HB3 -0.05 -0.08 -0.02 -0.04 3.93 3.73 3hj3B1 ILE 62 H -0.11 0.33 -0.48 -0.55 8.25 7.45 3hj3B1 ILE 62 HA -0.09 0.15 0.81 -0.75 4.18 4.30 3hj3B1 ILE 62 HB -0.04 -0.01 0.14 -0.04 1.89 1.94 3hj3B1 ILE 62 HG12 0.03 0.11 0.08 -0.04 1.49 1.66 3hj3B1 ILE 62 HG13 -0.08 -0.08 -0.07 -0.04 1.21 0.94 3hj3B1 ILE 62 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.78 3hj3B1 ILE 62 HD13 0.26 -0.02 -0.08 -0.04 0.88 1.01 3hj3B1 GLY 63 H -0.21 0.53 -0.31 -0.55 8.43 7.90 3hj3B1 GLY 63 HA2 -0.21 0.02 0.30 -0.51 4.01 3.62 3hj3B1 GLY 63 HA3 -0.18 0.07 0.40 -0.51 4.01 3.79 3hj3B1 ARG 64 H -0.75 0.32 -0.19 -0.55 8.46 7.28 3hj3B1 ARG 64 HA -3.01 -0.04 0.20 -0.75 4.34 0.75 3hj3B1 ARG 64 HB2 -0.48 0.18 0.07 -0.04 1.90 1.64 3hj3B1 ARG 64 HB3 -0.65 -0.07 0.15 -0.04 1.80 1.19 3hj3B1 ARG 64 HG2 -1.83 -0.04 -0.19 -0.04 1.67 -0.43 3hj3B1 ARG 64 HG3 -0.64 -0.00 -0.28 -0.04 1.67 0.71 3hj3B1 ARG 64 HD2 -0.21 0.02 -0.07 -0.04 3.22 2.92 3hj3B1 ARG 64 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 3hj3B1 ARG 65 H -0.36 0.23 -0.21 -0.55 8.46 7.57 3hj3B1 ARG 65 HA -0.00 0.15 0.78 -0.75 4.34 4.51 3hj3B1 ARG 65 HB2 -0.04 0.02 -0.01 -0.04 1.90 1.83 3hj3B1 ARG 65 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 3hj3B1 ARG 65 HG2 -0.16 0.14 -0.69 -0.04 1.67 0.92 3hj3B1 ARG 65 HG3 -0.15 0.04 -0.22 -0.04 1.67 1.29 3hj3B1 ARG 65 HD2 -0.09 -0.00 -0.04 -0.04 3.22 3.05 3hj3B1 ARG 65 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 3hj3B1 PRO 66 HA 0.30 0.05 0.28 -0.51 4.44 4.55 3hj3B1 PRO 66 HB2 0.10 0.10 -0.08 -0.04 2.28 2.35 3hj3B1 PRO 66 HB3 0.14 0.04 0.00 -0.04 2.02 2.16 3hj3B1 PRO 66 HG2 0.08 0.02 0.01 -0.04 2.03 2.09 3hj3B1 PRO 66 HG3 0.13 0.01 0.03 -0.04 2.03 2.16 3hj3B1 PRO 66 HD2 0.07 0.08 0.09 -0.04 3.68 3.88 3hj3B1 PRO 66 HD3 0.08 0.12 0.20 -0.04 3.65 4.02 3hj3B1 LEU 67 H 0.13 0.16 0.12 -0.55 8.37 8.23 3hj3B1 LEU 67 HA 0.08 0.07 0.72 -0.75 4.35 4.47 3hj3B1 LEU 67 HB2 0.11 -0.04 0.03 -0.04 1.64 1.70 3hj3B1 LEU 67 HB3 0.10 0.09 -0.03 -0.04 1.64 1.76 3hj3B1 LEU 67 HG 0.15 0.03 -0.17 -0.04 1.64 1.61 3hj3B1 LEU 67 HD13 0.20 -0.01 -0.08 -0.04 0.93 0.99 3hj3B1 LEU 67 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 3hj3B1 LYS 68 H 0.05 0.12 0.09 -0.55 8.42 8.12 3hj3B1 LYS 68 HA 0.03 -0.01 0.42 -0.75 4.32 4.01 3hj3B1 LYS 68 HB2 0.03 -0.02 0.14 -0.04 1.87 1.98 3hj3B1 LYS 68 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 3hj3B1 LYS 68 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 3hj3B1 LYS 68 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 3hj3B1 LYS 68 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3hj3B1 LYS 68 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3hj3B1 LYS 68 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 3hj3B1 LYS 68 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3hj3B1 ASN 69 H 0.02 0.11 0.22 -0.55 8.53 8.34 3hj3B1 ASN 69 HA 0.01 -0.01 0.35 -0.75 4.76 4.35 3hj3B1 ASN 69 HB2 -0.00 0.23 -0.21 -0.04 2.88 2.85 3hj3B1 ASN 69 HB3 -0.00 0.03 0.11 -0.04 2.79 2.89 3hj3B1 ASN 69 HD21 0.00 -0.05 -0.09 -0.04 7.03 6.85 3hj3B1 ASN 69 HD22 -0.01 0.09 -0.16 -0.04 7.74 7.62 3hj3B1 ARG 70 H 0.03 0.34 -0.47 -0.55 8.46 7.80 3hj3B1 ARG 70 HA 0.02 0.20 0.94 -0.75 4.34 4.75 3hj3B1 ARG 70 HB2 0.04 -0.08 -0.13 -0.04 1.90 1.69 3hj3B1 ARG 70 HB3 0.03 -0.07 0.02 -0.04 1.80 1.74 3hj3B1 ARG 70 HG2 -0.02 0.10 -0.00 -0.04 1.67 1.70 3hj3B1 ARG 70 HG3 -0.01 0.04 -0.49 -0.04 1.67 1.17 3hj3B1 ARG 70 HD2 -0.04 -0.14 -0.18 -0.04 3.22 2.83 3hj3B1 ARG 70 HD3 -0.12 0.04 -0.39 -0.04 3.22 2.71 3hj3B1 ILE 71 H 0.04 0.60 0.34 -0.55 8.25 8.68 3hj3B1 ILE 71 HA 0.02 0.24 1.06 -0.75 4.18 4.74 3hj3B1 ILE 71 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 3hj3B1 ILE 71 HG12 0.01 0.04 -0.13 -0.04 1.49 1.37 3hj3B1 ILE 71 HG13 0.02 0.02 -0.19 -0.04 1.21 1.02 3hj3B1 ILE 71 HG23 0.00 -0.02 -0.31 -0.04 0.93 0.56 3hj3B1 ILE 71 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 3hj3B1 ILE 72 H -0.01 0.57 0.28 -0.55 8.25 8.54 3hj3B1 ILE 72 HA -0.00 0.16 0.78 -0.75 4.18 4.36 3hj3B1 ILE 72 HB -0.17 0.04 0.19 -0.04 1.89 1.91 3hj3B1 ILE 72 HG12 0.10 0.02 -0.03 -0.04 1.49 1.54 3hj3B1 ILE 72 HG13 0.08 -0.01 0.02 -0.04 1.21 1.26 3hj3B1 ILE 72 HG23 -0.30 -0.03 -0.24 -0.04 0.93 0.32 3hj3B1 ILE 72 HD13 0.35 -0.01 -0.06 -0.04 0.88 1.12 3hj3B1 VAL 73 H -0.04 0.81 0.42 -0.55 8.24 8.87 3hj3B1 VAL 73 HA -0.08 0.29 1.09 -0.75 4.13 4.67 3hj3B1 VAL 73 HB -0.02 -0.10 0.10 -0.04 2.12 2.05 3hj3B1 VAL 73 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.80 3hj3B1 VAL 73 HG23 0.01 0.04 -0.23 -0.04 0.95 0.73 3hj3B1 VAL 74 H -0.19 0.59 0.20 -0.55 8.24 8.29 3hj3B1 VAL 74 HA -0.14 0.30 0.81 -0.75 4.13 4.34 3hj3B1 VAL 74 HB -0.36 0.00 0.00 -0.04 2.12 1.72 3hj3B1 VAL 74 HG13 -0.12 -0.03 -0.30 -0.04 0.97 0.48 3hj3B1 VAL 74 HG23 -1.20 0.02 -0.20 -0.04 0.95 -0.48 3hj3B1 ILE 75 H -0.02 0.49 0.27 -0.55 8.25 8.44 3hj3B1 ILE 75 HA 0.05 0.36 0.84 -0.75 4.18 4.67 3hj3B1 ILE 75 HB 0.01 -0.10 0.12 -0.04 1.89 1.87 3hj3B1 ILE 75 HG12 -0.00 -0.11 -0.14 -0.04 1.49 1.20 3hj3B1 ILE 75 HG13 0.03 0.06 -0.34 -0.04 1.21 0.92 3hj3B1 ILE 75 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 3hj3B1 ILE 75 HD13 -0.02 0.00 -0.25 -0.04 0.88 0.57 3hj3B1 SER 76 H 0.02 0.63 0.21 -0.55 8.46 8.77 3hj3B1 SER 76 HA 0.03 0.05 0.70 -0.75 4.49 4.51 3hj3B1 SER 76 HB2 0.04 0.02 -0.03 -0.04 3.95 3.94 3hj3B1 SER 76 HB3 0.01 0.15 -0.07 -0.04 3.93 3.98 3hj3B1 SER 77 H 0.03 0.09 0.17 -0.55 8.46 8.21 3hj3B1 SER 77 HA 0.02 0.20 0.69 -0.75 4.49 4.65 3hj3B1 SER 77 HB2 0.02 0.06 0.09 -0.04 3.95 4.07 3hj3B1 SER 77 HB3 0.02 0.02 0.13 -0.04 3.93 4.05 3hj3B1 SER 78 H 0.02 -0.21 -0.12 -0.55 8.46 7.60 3hj3B1 SER 78 HA 0.01 0.24 0.37 -0.75 4.49 4.36 3hj3B1 SER 78 HB2 0.02 0.06 -0.07 -0.04 3.95 3.92 3hj3B1 SER 78 HB3 0.02 0.02 -0.10 -0.04 3.93 3.82 3hj3B1 LEU 79 H 0.03 -0.22 0.01 -0.55 8.37 7.65 3hj3B1 LEU 79 HA 0.04 0.09 0.40 -0.75 4.35 4.13 3hj3B1 LEU 79 HB2 0.03 -0.15 0.01 -0.04 1.64 1.48 3hj3B1 LEU 79 HB3 0.02 0.17 -0.10 -0.04 1.64 1.70 3hj3B1 LEU 79 HG 0.10 -0.12 0.02 -0.04 1.64 1.60 3hj3B1 LEU 79 HD13 0.20 0.00 -0.06 -0.04 0.93 1.04 3hj3B1 LEU 79 HD23 0.12 0.03 0.03 -0.04 0.89 1.03 3hj3B1 PRO 80 HA -0.01 0.11 0.41 -0.51 4.44 4.44 3hj3B1 PRO 80 HB2 0.01 -0.03 0.03 -0.04 2.28 2.25 3hj3B1 PRO 80 HB3 -0.00 0.03 0.05 -0.04 2.02 2.05 3hj3B1 PRO 80 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 3hj3B1 PRO 80 HG3 0.01 0.09 0.05 -0.04 2.03 2.15 3hj3B1 PRO 80 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 3hj3B1 PRO 80 HD3 0.03 0.16 0.21 -0.04 3.65 4.01 3hj3B1 GLN 81 H -0.04 0.16 0.08 -0.55 8.47 8.12 3hj3B1 GLN 81 HA -0.08 0.13 0.78 -0.75 4.36 4.43 3hj3B1 GLN 81 HB2 -0.07 -0.03 0.20 -0.04 2.15 2.21 3hj3B1 GLN 81 HB3 -0.10 -0.00 0.22 -0.04 2.02 2.10 3hj3B1 GLN 81 HG2 -0.19 -0.00 0.06 -0.04 2.40 2.22 3hj3B1 GLN 81 HG3 -0.18 0.07 0.06 -0.04 2.39 2.30 3hj3B1 GLN 81 HE21 -0.08 -0.03 -0.07 -0.04 6.97 6.75 3hj3B1 GLN 81 HE22 -0.20 0.02 0.00 -0.04 7.69 7.47 3hj3B1 ASP 82 H -0.03 0.37 -0.11 -0.55 8.40 8.09 3hj3B1 ASP 82 HA -0.02 0.09 0.68 -0.75 4.63 4.62 3hj3B1 ASP 82 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 3hj3B1 ASP 82 HB3 0.00 -0.04 0.01 -0.04 2.70 2.63 3hj3B1 GLU 83 H -0.02 0.18 0.16 -0.55 8.60 8.37 3hj3B1 GLU 83 HA -0.02 0.15 0.26 -0.75 4.29 3.93 3hj3B1 GLU 83 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 3hj3B1 GLU 83 HB3 -0.02 0.02 0.11 -0.04 1.99 2.06 3hj3B1 GLU 83 HG2 -0.01 -0.08 -0.05 -0.04 2.34 2.15 3hj3B1 GLU 83 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.24 3hj3B1 ALA 84 H 0.00 -0.01 -0.68 -0.55 8.40 7.16 3hj3B1 ALA 84 HA 0.01 0.01 0.39 -0.75 4.34 3.99 3hj3B1 ALA 84 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 3hj3B1 ASP 85 H 0.02 0.21 0.00 -0.55 8.40 8.08 3hj3B1 ASP 85 HA 0.03 0.19 0.81 -0.75 4.63 4.90 3hj3B1 ASP 85 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 3hj3B1 ASP 85 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 3hj3B1 PRO 86 HA -0.01 0.16 0.65 -0.51 4.44 4.73 3hj3B1 PRO 86 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 3hj3B1 PRO 86 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3hj3B1 PRO 86 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 3hj3B1 PRO 86 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 3hj3B1 PRO 86 HD2 0.02 0.02 0.30 -0.04 3.68 3.98 3hj3B1 PRO 86 HD3 0.01 0.34 0.18 -0.04 3.65 4.14 3hj3B1 ASN 87 H 0.02 0.05 -0.19 -0.55 8.53 7.86 3hj3B1 ASN 87 HA 0.01 0.24 0.77 -0.75 4.76 5.02 3hj3B1 ASN 87 HB2 0.04 -0.05 0.06 -0.04 2.88 2.89 3hj3B1 ASN 87 HB3 0.03 0.19 0.26 -0.04 2.79 3.23 3hj3B1 ASN 87 HD21 0.03 -0.00 -0.00 -0.04 7.03 7.01 3hj3B1 ASN 87 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 3hj3B1 VAL 88 H -0.02 0.29 -0.45 -0.55 8.24 7.51 3hj3B1 VAL 88 HA -0.14 0.42 0.64 -0.75 4.13 4.29 3hj3B1 VAL 88 HB -0.06 -0.06 0.02 -0.04 2.12 1.99 3hj3B1 VAL 88 HG13 -0.63 -0.02 -0.23 -0.04 0.97 0.05 3hj3B1 VAL 88 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.62 3hj3B1 VAL 89 H -0.12 0.57 0.25 -0.55 8.24 8.39 3hj3B1 VAL 89 HA -0.11 0.19 0.94 -0.75 4.13 4.40 3hj3B1 VAL 89 HB -0.05 0.07 -0.10 -0.04 2.12 2.00 3hj3B1 VAL 89 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 3hj3B1 VAL 89 HG23 -0.17 -0.03 -0.24 -0.04 0.95 0.47 3hj3B1 VAL 90 H -0.16 0.17 0.13 -0.55 8.24 7.83 3hj3B1 VAL 90 HA -0.09 0.24 0.97 -0.75 4.13 4.50 3hj3B1 VAL 90 HB -0.11 0.01 -0.06 -0.04 2.12 1.91 3hj3B1 VAL 90 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.60 3hj3B1 VAL 90 HG23 -0.12 -0.02 -0.15 -0.04 0.95 0.62 3hj3B1 PHE 91 H 0.10 0.64 0.35 -0.55 8.34 8.87 3hj3B1 PHE 91 HA -0.04 0.20 0.86 -0.75 4.62 4.89 3hj3B1 PHE 91 HB2 -0.06 0.01 -0.09 -0.04 3.15 2.97 3hj3B1 PHE 91 HB3 -0.04 -0.11 -0.11 -0.04 3.06 2.76 3hj3B1 PHE 91 HD2 -0.05 -0.07 -0.23 -0.04 7.28 6.89 3hj3B1 PHE 91 HE2 -0.04 0.02 -0.18 -0.04 7.38 7.14 3hj3B1 PHE 91 HZ -0.04 0.02 -0.13 -0.04 7.32 7.12 3hj3B1 ARG 92 H 0.11 0.18 0.13 -0.55 8.46 8.32 3hj3B1 ARG 92 HA 0.04 0.41 0.41 -0.75 4.34 4.44 3hj3B1 ARG 92 HB2 0.05 -0.03 0.06 -0.04 1.90 1.94 3hj3B1 ARG 92 HB3 0.03 -0.02 0.15 -0.04 1.80 1.92 3hj3B1 ARG 92 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 3hj3B1 ARG 92 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 3hj3B1 ARG 92 HD2 0.01 0.03 0.09 -0.04 3.22 3.30 3hj3B1 ARG 92 HD3 0.01 0.21 0.02 -0.04 3.22 3.42 3hj3B1 ASN 93 H 0.14 0.16 -0.28 -0.55 8.53 8.01 3hj3B1 ASN 93 HA 0.04 0.08 0.41 -0.75 4.76 4.54 3hj3B1 ASN 93 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 3hj3B1 ASN 93 HB3 0.05 0.17 -0.35 -0.04 2.79 2.62 3hj3B1 ASN 93 HD21 0.04 0.08 -0.05 -0.04 7.03 7.06 3hj3B1 ASN 93 HD22 0.05 0.07 -0.02 -0.04 7.74 7.81 3hj3B1 LEU 94 H 0.03 0.18 0.08 -0.55 8.37 8.11 3hj3B1 LEU 94 HA -0.07 0.08 0.37 -0.75 4.35 3.97 3hj3B1 LEU 94 HB2 0.04 -0.02 0.09 -0.04 1.64 1.70 3hj3B1 LEU 94 HB3 0.10 0.00 0.09 -0.04 1.64 1.78 3hj3B1 LEU 94 HG 0.00 0.09 -0.28 -0.04 1.64 1.41 3hj3B1 LEU 94 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3hj3B1 LEU 94 HD23 0.18 0.01 -0.08 -0.04 0.89 0.97 3hj3B1 GLU 95 H 0.04 0.05 -0.14 -0.55 8.60 8.00 3hj3B1 GLU 95 HA -0.38 0.11 0.29 -0.75 4.29 3.55 3hj3B1 GLU 95 HB2 0.20 -0.02 0.07 -0.04 2.09 2.29 3hj3B1 GLU 95 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 3hj3B1 GLU 95 HG2 -0.03 0.11 -0.13 -0.04 2.34 2.24 3hj3B1 GLU 95 HG3 0.19 0.05 0.03 -0.04 2.34 2.57 3hj3B1 ASP 96 H -0.05 -0.04 -0.32 -0.55 8.40 7.44 3hj3B1 ASP 96 HA -0.09 0.13 0.42 -0.75 4.63 4.34 3hj3B1 ASP 96 HB2 0.07 -0.07 0.06 -0.04 2.71 2.73 3hj3B1 ASP 96 HB3 0.16 0.02 -0.09 -0.04 2.70 2.75 3hj3B1 SER 97 H -0.38 0.22 -0.24 -0.55 8.46 7.52 3hj3B1 SER 97 HA -1.81 0.01 0.24 -0.75 4.49 2.16 3hj3B1 SER 97 HB2 -0.51 -0.02 -0.09 -0.04 3.95 3.30 3hj3B1 SER 97 HB3 -0.58 -0.08 -0.03 -0.04 3.93 3.20 3hj3B1 ILE 98 H -0.35 0.35 -0.02 -0.55 8.25 7.68 3hj3B1 ILE 98 HA -0.26 -0.06 0.67 -0.75 4.18 3.78 3hj3B1 ILE 98 HB -0.58 0.18 0.13 -0.04 1.89 1.57 3hj3B1 ILE 98 HG12 -0.36 0.12 0.08 -0.04 1.49 1.28 3hj3B1 ILE 98 HG13 -0.85 -0.08 -0.08 -0.04 1.21 0.16 3hj3B1 ILE 98 HG23 -0.38 -0.00 -0.04 -0.04 0.93 0.47 3hj3B1 ILE 98 HD13 -0.19 -0.01 -0.04 -0.04 0.88 0.60 3hj3B1 GLU 99 H -0.16 -0.11 0.13 -0.55 8.60 7.91 3hj3B1 GLU 99 HA -0.09 -0.08 0.49 -0.75 4.29 3.86 3hj3B1 GLU 99 HB2 -0.09 -0.21 0.03 -0.04 2.09 1.78 3hj3B1 GLU 99 HB3 -0.22 0.63 -1.18 -0.04 1.99 1.19 3hj3B1 GLU 99 HG2 -0.50 0.08 0.07 -0.04 2.34 1.94 3hj3B1 GLU 99 HG3 -0.25 0.04 -0.30 -0.04 2.34 1.79 3hj3B1 ASN 100 H -0.20 0.89 0.35 -0.55 8.53 9.03 3hj3B1 ASN 100 HA -0.06 0.05 0.52 -0.75 4.76 4.52 3hj3B1 ASN 100 HB2 -0.12 -0.09 0.04 -0.04 2.88 2.67 3hj3B1 ASN 100 HB3 -0.07 0.09 -0.05 -0.04 2.79 2.72 3hj3B1 ASN 100 HD21 -0.13 -0.09 -0.13 -0.04 7.03 6.63 3hj3B1 ASN 100 HD22 -0.16 -0.07 -0.17 -0.04 7.74 7.29 3hj3B1 LEU 101 H -0.10 -0.35 -0.38 -0.55 8.37 7.00 3hj3B1 LEU 101 HA -0.06 0.19 0.12 -0.75 4.35 3.85 3hj3B1 LEU 101 HB2 -0.08 -0.19 0.07 -0.04 1.64 1.40 3hj3B1 LEU 101 HB3 -0.05 0.06 -0.07 -0.04 1.64 1.54 3hj3B1 LEU 101 HG -0.08 -0.05 -0.06 -0.04 1.64 1.40 3hj3B1 LEU 101 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 3hj3B1 LEU 101 HD23 -0.04 0.07 0.04 -0.04 0.89 0.91 3hj3B1 MET 102 H -0.04 -0.05 -0.08 -0.55 8.47 7.74 3hj3B1 MET 102 HA -0.02 0.24 0.89 -0.75 4.52 4.88 3hj3B1 MET 102 HB2 -0.02 -0.05 -0.00 -0.04 2.15 2.04 3hj3B1 MET 102 HB3 -0.01 -0.00 0.05 -0.04 2.03 2.02 3hj3B1 MET 102 HG2 -0.02 0.03 -0.05 -0.04 2.63 2.54 3hj3B1 MET 102 HG3 -0.04 -0.15 -0.10 -0.04 2.56 2.23 3hj3B1 MET 102 HE3 -0.02 -0.03 0.07 -0.04 2.10 2.08 3hj3B1 ASN 103 H -0.02 0.13 0.11 -0.55 8.53 8.21 3hj3B1 ASN 103 HA 0.00 -0.06 0.55 -0.75 4.76 4.50 3hj3B1 ASN 103 HB2 0.02 -0.14 0.10 -0.04 2.88 2.82 3hj3B1 ASN 103 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 3hj3B1 ASN 103 HD21 -0.03 -0.08 -0.29 -0.04 7.03 6.58 3hj3B1 ASN 103 HD22 0.04 -0.08 -0.31 -0.04 7.74 7.36 3hj3B1 ASP 104 H 0.01 0.04 0.10 -0.55 8.40 8.00 3hj3B1 ASP 104 HA 0.00 -0.09 0.41 -0.75 4.63 4.20 3hj3B1 ASP 104 HB2 -0.00 0.21 -0.19 -0.04 2.71 2.69 3hj3B1 ASP 104 HB3 0.00 -0.07 0.05 -0.04 2.70 2.65 3hj3B1 ASP 105 H -0.00 0.06 -0.10 -0.55 8.40 7.81 3hj3B1 ASP 105 HA -0.01 0.24 0.57 -0.75 4.63 4.68 3hj3B1 ASP 105 HB2 -0.00 -0.00 0.11 -0.04 2.71 2.77 3hj3B1 ASP 105 HB3 -0.00 -0.07 -0.03 -0.04 2.70 2.56 3hj3B1 SER 106 H -0.00 -0.09 -0.26 -0.55 8.46 7.56 3hj3B1 SER 106 HA 0.00 0.12 0.56 -0.75 4.49 4.42 3hj3B1 SER 106 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 3hj3B1 SER 106 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 3hj3B1 ILE 107 H -0.01 1.03 -0.23 -0.55 8.25 8.50 3hj3B1 ILE 107 HA 0.00 0.25 1.10 -0.75 4.18 4.78 3hj3B1 ILE 107 HB -0.01 0.27 0.16 -0.04 1.89 2.26 3hj3B1 ILE 107 HG12 -0.01 -0.10 -0.08 -0.04 1.49 1.27 3hj3B1 ILE 107 HG13 0.01 0.05 -0.14 -0.04 1.21 1.08 3hj3B1 ILE 107 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.59 3hj3B1 ILE 107 HD13 0.01 -0.06 -0.26 -0.04 0.88 0.53 3hj3B1 GLU 108 H 0.00 0.45 0.21 -0.55 8.60 8.72 3hj3B1 GLU 108 HA -0.01 0.15 0.69 -0.75 4.29 4.36 3hj3B1 GLU 108 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 3hj3B1 GLU 108 HB3 0.01 -0.02 0.07 -0.04 1.99 2.02 3hj3B1 GLU 108 HG2 -0.00 0.02 -0.10 -0.04 2.34 2.22 3hj3B1 GLU 108 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 3hj3B1 ASN 109 H 0.01 0.12 0.17 -0.55 8.53 8.27 3hj3B1 ASN 109 HA -0.12 0.23 0.98 -0.75 4.76 5.09 3hj3B1 ASN 109 HB2 -0.01 0.05 0.04 -0.04 2.88 2.92 3hj3B1 ASN 109 HB3 -0.34 -0.02 0.11 -0.04 2.79 2.50 3hj3B1 ASN 109 HD21 0.02 -0.12 -0.02 -0.04 7.03 6.88 3hj3B1 ASN 109 HD22 0.07 0.16 0.02 -0.04 7.74 7.95 3hj3B1 ILE 110 H -0.33 0.58 0.31 -0.55 8.25 8.26 3hj3B1 ILE 110 HA -0.11 0.25 1.10 -0.75 4.18 4.66 3hj3B1 ILE 110 HB -0.14 0.11 0.24 -0.04 1.89 2.05 3hj3B1 ILE 110 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.28 3hj3B1 ILE 110 HG13 -0.10 0.03 -0.53 -0.04 1.21 0.56 3hj3B1 ILE 110 HG23 -0.07 -0.05 -0.14 -0.04 0.93 0.63 3hj3B1 ILE 110 HD13 -0.09 0.00 -0.25 -0.04 0.88 0.50 3hj3B1 PHE 111 H 0.10 0.70 0.39 -0.55 8.34 8.98 3hj3B1 PHE 111 HA 0.07 0.33 1.10 -0.75 4.62 5.36 3hj3B1 PHE 111 HB2 -0.03 -0.06 0.11 -0.04 3.15 3.13 3hj3B1 PHE 111 HB3 -0.01 0.00 -0.03 -0.04 3.06 2.98 3hj3B1 PHE 111 HD2 -0.03 0.03 -0.17 -0.04 7.28 7.08 3hj3B1 PHE 111 HE2 -0.09 0.00 -0.14 -0.04 7.38 7.11 3hj3B1 PHE 111 HZ -0.10 0.11 -0.06 -0.04 7.32 7.23 3hj3B1 VAL 112 H 0.22 0.62 0.23 -0.55 8.24 8.77 3hj3B1 VAL 112 HA 0.12 0.04 0.85 -0.75 4.13 4.39 3hj3B1 VAL 112 HB 0.27 0.00 0.12 -0.04 2.12 2.47 3hj3B1 VAL 112 HG13 0.16 -0.02 -0.12 -0.04 0.97 0.95 3hj3B1 VAL 112 HG23 0.12 0.00 -0.09 -0.04 0.95 0.93 3hj3B1 CYS 113 H 0.11 0.87 0.44 -0.55 8.50 9.37 3hj3B1 CYS 113 HA 0.34 0.18 0.51 -0.75 4.58 4.86 3hj3B1 CYS 113 HB2 0.17 0.10 -0.06 -0.04 2.97 3.14 3hj3B1 CYS 113 HB3 0.30 -0.05 0.02 -0.04 2.97 3.20 3hj3B1 GLY 114 H -0.12 0.10 0.21 -0.55 8.43 8.08 3hj3B1 GLY 114 HA2 -1.47 0.04 0.16 -0.51 4.01 2.22 3hj3B1 GLY 114 HA3 -0.59 0.19 0.26 -0.51 4.01 3.36 3hj3B1 GLY 115 H -0.05 0.25 0.14 -0.55 8.43 8.23 3hj3B1 GLY 115 HA2 -0.01 0.06 0.42 -0.51 4.01 3.98 3hj3B1 GLY 115 HA3 -0.07 0.02 0.29 -0.51 4.01 3.73 3hj3B1 GLU 116 H 0.06 0.17 0.14 -0.55 8.60 8.43 3hj3B1 GLU 116 HA 0.32 0.24 0.49 -0.75 4.29 4.58 3hj3B1 GLU 116 HB2 0.12 0.03 0.26 -0.04 2.09 2.47 3hj3B1 GLU 116 HB3 0.07 -0.08 0.23 -0.04 1.99 2.17 3hj3B1 GLU 116 HG2 0.08 -0.06 -0.20 -0.04 2.34 2.12 3hj3B1 GLU 116 HG3 0.12 0.20 0.14 -0.04 2.34 2.75 3hj3B1 SER 117 H 0.03 0.06 -0.13 -0.55 8.46 7.87 3hj3B1 SER 117 HA 0.04 0.14 0.35 -0.75 4.49 4.26 3hj3B1 SER 117 HB2 0.02 0.09 0.09 -0.04 3.95 4.11 3hj3B1 SER 117 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 3hj3B1 ILE 118 H -0.06 0.12 -0.35 -0.55 8.25 7.41 3hj3B1 ILE 118 HA 0.01 0.10 0.65 -0.75 4.18 4.19 3hj3B1 ILE 118 HB -0.21 0.11 0.01 -0.04 1.89 1.76 3hj3B1 ILE 118 HG12 -0.06 -0.08 0.07 -0.04 1.49 1.39 3hj3B1 ILE 118 HG13 -0.04 0.00 -0.05 -0.04 1.21 1.08 3hj3B1 ILE 118 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 3hj3B1 ILE 118 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 3hj3B1 TYR 119 H -0.02 0.39 -0.18 -0.55 8.29 7.94 3hj3B1 TYR 119 HA 0.11 0.06 0.35 -0.75 4.56 4.33 3hj3B1 TYR 119 HB2 0.04 0.09 0.24 -0.04 3.06 3.39 3hj3B1 TYR 119 HB3 -0.04 0.03 0.00 -0.04 2.98 2.93 3hj3B1 TYR 119 HD2 0.23 -0.03 -0.10 -0.04 7.15 7.21 3hj3B1 TYR 119 HE2 0.20 0.09 -0.10 -0.04 6.85 7.00 3hj3B1 ARG 120 H 0.10 0.63 0.03 -0.55 8.46 8.67 3hj3B1 ARG 120 HA -0.01 0.08 0.28 -0.75 4.34 3.93 3hj3B1 ARG 120 HB2 0.04 0.15 0.13 -0.04 1.90 2.18 3hj3B1 ARG 120 HB3 0.02 0.00 0.04 -0.04 1.80 1.82 3hj3B1 ARG 120 HG2 -0.02 0.01 0.03 -0.04 1.67 1.65 3hj3B1 ARG 120 HG3 -0.04 0.01 0.05 -0.04 1.67 1.66 3hj3B1 ARG 120 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 3hj3B1 ARG 120 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3hj3B1 ASP 121 H 0.06 0.31 -0.34 -0.55 8.40 7.88 3hj3B1 ASP 121 HA 0.02 0.05 0.36 -0.75 4.63 4.30 3hj3B1 ASP 121 HB2 0.07 0.11 0.19 -0.04 2.71 3.04 3hj3B1 ASP 121 HB3 0.11 -0.04 -0.10 -0.04 2.70 2.63 3hj3B1 ALA 122 H 0.12 0.48 -0.19 -0.55 8.40 8.27 3hj3B1 ALA 122 HA 0.33 0.01 0.37 -0.75 4.34 4.29 3hj3B1 ALA 122 HB3 0.21 0.01 0.07 -0.04 1.41 1.67 3hj3B1 LEU 123 H 0.07 0.57 -0.13 -0.55 8.37 8.33 3hj3B1 LEU 123 HA 0.08 0.02 0.46 -0.75 4.35 4.16 3hj3B1 LEU 123 HB2 -0.02 0.15 0.14 -0.04 1.64 1.87 3hj3B1 LEU 123 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 3hj3B1 LEU 123 HG -0.08 0.03 -0.02 -0.04 1.64 1.53 3hj3B1 LEU 123 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3hj3B1 LEU 123 HD23 -0.26 0.01 -0.10 -0.04 0.89 0.50 3hj3B1 LYS 124 H -0.03 0.64 -0.00 -0.55 8.42 8.47 3hj3B1 LYS 124 HA -0.05 0.02 0.42 -0.75 4.32 3.95 3hj3B1 LYS 124 HB2 -0.03 0.01 0.15 -0.04 1.87 1.95 3hj3B1 LYS 124 HB3 -0.05 -0.00 0.14 -0.04 1.79 1.84 3hj3B1 LYS 124 HG2 -0.06 0.01 -0.14 -0.04 1.46 1.23 3hj3B1 LYS 124 HG3 -0.04 -0.01 0.08 -0.04 1.46 1.44 3hj3B1 LYS 124 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.60 3hj3B1 LYS 124 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3hj3B1 LYS 124 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 3hj3B1 LYS 124 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 3hj3B1 ASP 125 H -0.21 0.53 -0.28 -0.55 8.40 7.89 3hj3B1 ASP 125 HA -0.29 0.07 0.50 -0.75 4.63 4.16 3hj3B1 ASP 125 HB2 -1.14 0.04 0.03 -0.04 2.71 1.60 3hj3B1 ASP 125 HB3 -1.06 -0.04 0.12 -0.04 2.70 1.68 3hj3B1 ASN 126 H -0.16 0.37 -0.84 -0.55 8.53 7.35 3hj3B1 ASN 126 HA -0.02 0.02 0.37 -0.75 4.76 4.37 3hj3B1 ASN 126 HB2 -0.09 0.03 -0.13 -0.04 2.88 2.64 3hj3B1 ASN 126 HB3 -0.10 0.06 -0.08 -0.04 2.79 2.63 3hj3B1 ASN 126 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.90 3hj3B1 ASN 126 HD22 -0.04 -0.02 -0.00 -0.04 7.74 7.64 3hj3B1 PHE 127 H 0.02 0.50 0.02 -0.55 8.34 8.33 3hj3B1 PHE 127 HA 0.02 0.18 0.60 -0.75 4.62 4.66 3hj3B1 PHE 127 HB2 0.04 -0.04 0.05 -0.04 3.15 3.16 3hj3B1 PHE 127 HB3 0.02 -0.07 0.04 -0.04 3.06 3.00 3hj3B1 PHE 127 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.17 3hj3B1 PHE 127 HE2 -0.00 -0.09 -0.06 -0.04 7.38 7.18 3hj3B1 PHE 127 HZ -0.01 -0.09 -0.00 -0.04 7.32 7.18 3hj3B1 VAL 128 H 0.17 0.15 -0.20 -0.55 8.24 7.81 3hj3B1 VAL 128 HA 0.16 0.20 0.44 -0.75 4.13 4.17 3hj3B1 VAL 128 HB 0.21 -0.05 -0.21 -0.04 2.12 2.02 3hj3B1 VAL 128 HG13 0.25 0.00 -0.14 -0.04 0.97 1.04 3hj3B1 VAL 128 HG23 0.27 0.01 -0.32 -0.04 0.95 0.88 3hj3B1 ASP 129 H 0.14 0.56 0.41 -0.55 8.40 8.95 3hj3B1 ASP 129 HA 0.04 0.15 0.66 -0.75 4.63 4.74 3hj3B1 ASP 129 HB2 0.06 0.00 0.17 -0.04 2.71 2.90 3hj3B1 ASP 129 HB3 0.03 0.00 0.12 -0.04 2.70 2.82 3hj3B1 ARG 130 H 0.19 0.26 0.37 -0.55 8.46 8.73 3hj3B1 ARG 130 HA 0.32 0.37 1.13 -0.75 4.34 5.40 3hj3B1 ARG 130 HB2 0.07 -0.04 -0.11 -0.04 1.90 1.79 3hj3B1 ARG 130 HB3 0.06 -0.07 0.05 -0.04 1.80 1.80 3hj3B1 ARG 130 HG2 -0.09 0.04 0.08 -0.04 1.67 1.66 3hj3B1 ARG 130 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.60 3hj3B1 ARG 130 HD2 -0.75 -0.04 -0.20 -0.04 3.22 2.20 3hj3B1 ARG 130 HD3 -0.45 -0.02 -0.11 -0.04 3.22 2.60 3hj3B1 ILE 131 H 0.12 0.64 0.34 -0.55 8.25 8.80 3hj3B1 ILE 131 HA 0.09 0.20 1.09 -0.75 4.18 4.81 3hj3B1 ILE 131 HB -0.00 -0.06 0.10 -0.04 1.89 1.89 3hj3B1 ILE 131 HG12 -0.11 -0.02 -0.18 -0.04 1.49 1.13 3hj3B1 ILE 131 HG13 -0.30 -0.05 -0.54 -0.04 1.21 0.28 3hj3B1 ILE 131 HG23 -0.11 -0.01 -0.29 -0.04 0.93 0.49 3hj3B1 ILE 131 HD13 -0.89 0.01 -0.16 -0.04 0.88 -0.20 3hj3B1 TYR 132 H 0.32 0.75 0.32 -0.55 8.29 9.13 3hj3B1 TYR 132 HA 0.27 0.19 1.00 -0.75 4.56 5.27 3hj3B1 TYR 132 HB2 0.22 -0.01 0.30 -0.04 3.06 3.53 3hj3B1 TYR 132 HB3 0.46 -0.04 0.04 -0.04 2.98 3.40 3hj3B1 TYR 132 HD2 0.31 0.06 -0.06 -0.04 7.15 7.42 3hj3B1 TYR 132 HE2 0.17 -0.00 -0.09 -0.04 6.85 6.89 3hj3B1 LEU 133 H 0.29 0.80 0.36 -0.55 8.37 9.28 3hj3B1 LEU 133 HA 0.01 0.33 1.00 -0.75 4.35 4.93 3hj3B1 LEU 133 HB2 0.12 -0.02 -0.20 -0.04 1.64 1.50 3hj3B1 LEU 133 HB3 0.21 -0.07 0.04 -0.04 1.64 1.78 3hj3B1 LEU 133 HG -0.23 -0.02 -0.17 -0.04 1.64 1.18 3hj3B1 LEU 133 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.82 3hj3B1 LEU 133 HD23 -0.15 0.02 -0.26 -0.04 0.89 0.46 3hj3B1 THR 134 H 0.03 0.65 0.49 -0.55 8.28 8.90 3hj3B1 THR 134 HA -0.24 0.30 1.12 -0.75 4.39 4.82 3hj3B1 THR 134 HB -0.08 -0.13 0.25 -0.04 4.32 4.32 3hj3B1 THR 134 HG23 -0.59 -0.02 -0.11 -0.04 1.22 0.45 3hj3B1 ARG 135 H -0.17 0.62 0.26 -0.55 8.46 8.61 3hj3B1 ARG 135 HA -0.12 0.31 0.94 -0.75 4.34 4.71 3hj3B1 ARG 135 HB2 -0.08 -0.06 0.10 -0.04 1.90 1.82 3hj3B1 ARG 135 HB3 -0.07 0.01 0.02 -0.04 1.80 1.72 3hj3B1 ARG 135 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 3hj3B1 ARG 135 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.46 3hj3B1 ARG 135 HD2 0.01 0.04 -0.03 -0.04 3.22 3.19 3hj3B1 ARG 135 HD3 0.08 0.02 -0.08 -0.04 3.22 3.20 3hj3B1 VAL 136 H -0.24 0.63 0.25 -0.55 8.24 8.32 3hj3B1 VAL 136 HA -0.27 0.18 0.79 -0.75 4.13 4.08 3hj3B1 VAL 136 HB -0.86 -0.04 -0.06 -0.04 2.12 1.12 3hj3B1 VAL 136 HG13 -0.86 -0.01 -0.17 -0.04 0.97 -0.11 3hj3B1 VAL 136 HG23 -1.16 0.02 -0.21 -0.04 0.95 -0.45 3hj3B1 ALA 137 H -0.04 0.79 0.26 -0.55 8.40 8.86 3hj3B1 ALA 137 HA 0.00 -0.01 0.67 -0.75 4.34 4.25 3hj3B1 ALA 137 HB3 0.13 0.04 0.18 -0.04 1.41 1.72 3hj3B1 LEU 138 H 0.04 0.27 -0.28 -0.55 8.37 7.85 3hj3B1 LEU 138 HA 0.31 0.06 0.10 -0.75 4.35 4.07 3hj3B1 LEU 138 HB2 0.16 0.09 0.06 -0.04 1.64 1.91 3hj3B1 LEU 138 HB3 0.14 0.09 0.18 -0.04 1.64 2.01 3hj3B1 LEU 138 HG 0.25 -0.00 -0.09 -0.04 1.64 1.76 3hj3B1 LEU 138 HD13 0.20 0.01 -0.06 -0.04 0.93 1.04 3hj3B1 LEU 138 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.91 3hj3B1 GLU 139 H 0.26 0.18 0.04 -0.55 8.60 8.53 3hj3B1 GLU 139 HA 0.22 0.17 0.84 -0.75 4.29 4.77 3hj3B1 GLU 139 HB2 -0.03 0.09 0.03 -0.04 2.09 2.14 3hj3B1 GLU 139 HB3 0.06 -0.11 0.21 -0.04 1.99 2.11 3hj3B1 GLU 139 HG2 -0.42 -0.03 -0.19 -0.04 2.34 1.65 3hj3B1 GLU 139 HG3 -0.51 0.12 0.01 -0.04 2.34 1.92 3hj3B1 ASP 140 H 0.11 0.12 0.16 -0.55 8.40 8.24 3hj3B1 ASP 140 HA 0.05 0.02 0.34 -0.75 4.63 4.29 3hj3B1 ASP 140 HB2 0.10 0.26 0.14 -0.04 2.71 3.17 3hj3B1 ASP 140 HB3 0.05 -0.00 0.25 -0.04 2.70 2.96 3hj3B1 ILE 141 H -0.13 0.11 -0.02 -0.55 8.25 7.66 3hj3B1 ILE 141 HA -0.11 0.18 0.60 -0.75 4.18 4.10 3hj3B1 ILE 141 HB -0.22 -0.03 0.08 -0.04 1.89 1.69 3hj3B1 ILE 141 HG12 -0.12 -0.07 -0.37 -0.04 1.49 0.89 3hj3B1 ILE 141 HG13 -0.98 -0.07 -0.35 -0.04 1.21 -0.23 3hj3B1 ILE 141 HG23 -0.02 0.05 -0.25 -0.04 0.93 0.67 3hj3B1 ILE 141 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.74 3hj3B1 GLU 142 H -0.23 0.17 0.11 -0.55 8.60 8.11 3hj3B1 GLU 142 HA -0.16 0.11 0.51 -0.75 4.29 4.00 3hj3B1 GLU 142 HB2 -0.10 0.00 0.10 -0.04 2.09 2.05 3hj3B1 GLU 142 HB3 -0.11 -0.01 0.01 -0.04 1.99 1.84 3hj3B1 GLU 142 HG2 -0.03 0.03 0.05 -0.04 2.34 2.35 3hj3B1 GLU 142 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.26 3hj3B1 PHE 143 H 0.03 0.28 0.29 -0.55 8.34 8.38 3hj3B1 PHE 143 HA -0.13 0.19 0.91 -0.75 4.62 4.83 3hj3B1 PHE 143 HB2 0.03 0.03 0.09 -0.04 3.15 3.25 3hj3B1 PHE 143 HB3 -0.35 -0.01 0.12 -0.04 3.06 2.78 3hj3B1 PHE 143 HD2 0.00 0.01 -0.01 -0.04 7.28 7.24 3hj3B1 PHE 143 HE2 0.11 -0.01 -0.04 -0.04 7.38 7.40 3hj3B1 PHE 143 HZ 0.19 0.20 0.07 -0.04 7.32 7.75 3hj3B1 ASP 144 H -0.06 0.50 0.50 -0.55 8.40 8.79 3hj3B1 ASP 144 HA 0.02 0.27 0.95 -0.75 4.63 5.11 3hj3B1 ASP 144 HB2 0.01 0.04 0.21 -0.04 2.71 2.93 3hj3B1 ASP 144 HB3 0.00 0.04 -0.03 -0.04 2.70 2.68 3hj3B1 THR 145 H -0.36 0.29 0.33 -0.55 8.28 7.99 3hj3B1 THR 145 HA -0.17 0.17 0.90 -0.75 4.39 4.54 3hj3B1 THR 145 HB -0.13 -0.06 0.10 -0.04 4.32 4.20 3hj3B1 THR 145 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 3hj3B1 TYR 146 H 0.07 0.15 0.20 -0.55 8.29 8.17 3hj3B1 TYR 146 HA -0.01 0.31 1.24 -0.75 4.56 5.34 3hj3B1 TYR 146 HB2 -0.01 -0.09 -0.09 -0.04 3.06 2.83 3hj3B1 TYR 146 HB3 -0.03 0.29 0.01 -0.04 2.98 3.21 3hj3B1 TYR 146 HD2 -0.06 0.06 -0.26 -0.04 7.15 6.85 3hj3B1 TYR 146 HE2 0.04 -0.01 -0.16 -0.04 6.85 6.68 3hj3B1 PHE 147 H 0.22 0.59 0.27 -0.55 8.34 8.86 3hj3B1 PHE 147 HA -0.01 0.01 0.73 -0.75 4.62 4.60 3hj3B1 PHE 147 HB2 -0.09 -0.07 0.00 -0.04 3.15 2.95 3hj3B1 PHE 147 HB3 -0.08 0.04 0.06 -0.04 3.06 3.04 3hj3B1 PHE 147 HD2 -0.51 -0.04 -0.09 -0.04 7.28 6.60 3hj3B1 PHE 147 HE2 -0.65 -0.04 -0.13 -0.04 7.38 6.51 3hj3B1 PHE 147 HZ -0.32 -0.03 -0.14 -0.04 7.32 6.79 3hj3B1 PRO 148 HA -0.16 -0.00 0.31 -0.51 4.44 4.08 3hj3B1 PRO 148 HB2 -0.44 0.12 -0.10 -0.04 2.28 1.82 3hj3B1 PRO 148 HB3 -0.19 0.01 0.06 -0.04 2.02 1.87 3hj3B1 PRO 148 HG2 -0.17 -0.01 -0.17 -0.04 2.03 1.64 3hj3B1 PRO 148 HG3 -0.09 -0.01 0.03 -0.04 2.03 1.92 3hj3B1 PRO 148 HD2 -1.10 0.09 0.08 -0.04 3.68 2.71 3hj3B1 PRO 148 HD3 -0.08 0.13 0.25 -0.04 3.65 3.91 3hj3B1 GLU 149 H -0.13 0.02 0.08 -0.55 8.60 8.02 3hj3B1 GLU 149 HA -0.10 0.10 0.56 -0.75 4.29 4.10 3hj3B1 GLU 149 HB2 -0.08 -0.08 0.04 -0.04 2.09 1.93 3hj3B1 GLU 149 HB3 -0.06 0.13 -0.05 -0.04 1.99 1.96 3hj3B1 GLU 149 HG2 -0.07 -0.07 0.04 -0.04 2.34 2.20 3hj3B1 GLU 149 HG3 -0.05 0.00 0.01 -0.04 2.34 2.27 3hj3B1 ILE 150 H -0.12 0.11 0.07 -0.55 8.25 7.76 3hj3B1 ILE 150 HA -0.24 0.07 0.40 -0.75 4.18 3.66 3hj3B1 ILE 150 HB -0.20 -0.00 0.02 -0.04 1.89 1.67 3hj3B1 ILE 150 HG12 -0.09 0.05 -0.11 -0.04 1.49 1.30 3hj3B1 ILE 150 HG13 -0.16 -0.01 0.01 -0.04 1.21 1.00 3hj3B1 ILE 150 HG23 -0.46 0.04 -0.15 -0.04 0.93 0.33 3hj3B1 ILE 150 HD13 -0.76 -0.01 -0.12 -0.04 0.88 -0.04 3hj3B1 PRO 151 HA 0.03 0.05 0.38 -0.51 4.44 4.39 3hj3B1 PRO 151 HB2 0.23 -0.08 -0.03 -0.04 2.28 2.36 3hj3B1 PRO 151 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 3hj3B1 PRO 151 HG2 0.22 0.05 0.03 -0.04 2.03 2.29 3hj3B1 PRO 151 HG3 0.02 0.07 0.03 -0.04 2.03 2.10 3hj3B1 PRO 151 HD2 -0.03 0.07 0.10 -0.04 3.68 3.78 3hj3B1 PRO 151 HD3 -0.16 0.18 0.21 -0.04 3.65 3.84 3hj3B1 GLU 152 H 0.05 0.11 0.16 -0.55 8.60 8.36 3hj3B1 GLU 152 HA 0.08 0.19 0.40 -0.75 4.29 4.20 3hj3B1 GLU 152 HB2 0.03 -0.06 0.11 -0.04 2.09 2.13 3hj3B1 GLU 152 HB3 0.03 0.05 0.10 -0.04 1.99 2.13 3hj3B1 GLU 152 HG2 0.04 0.07 0.07 -0.04 2.34 2.47 3hj3B1 GLU 152 HG3 0.03 -0.04 0.09 -0.04 2.34 2.38 3hj3B1 THR 153 H 0.07 -0.04 -0.40 -0.55 8.28 7.37 3hj3B1 THR 153 HA -0.02 0.19 0.57 -0.75 4.39 4.38 3hj3B1 THR 153 HB -0.15 0.00 0.05 -0.04 4.32 4.18 3hj3B1 THR 153 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 3hj3B1 PHE 154 H 0.25 0.41 -0.43 -0.55 8.34 8.03 3hj3B1 PHE 154 HA 0.09 0.23 0.92 -0.75 4.62 5.11 3hj3B1 PHE 154 HB2 0.02 0.14 -0.04 -0.04 3.15 3.23 3hj3B1 PHE 154 HB3 0.17 -0.06 -0.22 -0.04 3.06 2.90 3hj3B1 PHE 154 HD2 0.07 -0.03 -0.40 -0.04 7.28 6.87 3hj3B1 PHE 154 HE2 0.04 -0.03 -0.36 -0.04 7.38 6.99 3hj3B1 PHE 154 HZ 0.06 0.10 -0.28 -0.04 7.32 7.15 3hj3B1 LEU 155 H 0.25 0.56 0.35 -0.55 8.37 8.99 3hj3B1 LEU 155 HA 0.25 0.20 0.82 -0.75 4.35 4.87 3hj3B1 LEU 155 HB2 0.09 -0.03 0.08 -0.04 1.64 1.74 3hj3B1 LEU 155 HB3 0.08 0.03 0.06 -0.04 1.64 1.77 3hj3B1 LEU 155 HG 0.10 0.08 -0.41 -0.04 1.64 1.36 3hj3B1 LEU 155 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 3hj3B1 LEU 155 HD23 0.08 -0.01 0.07 -0.04 0.89 0.99 3hj3B1 PRO 156 HA -0.62 0.18 0.84 -0.51 4.44 4.33 3hj3B1 PRO 156 HB2 -0.28 -0.00 -0.04 -0.04 2.28 1.91 3hj3B1 PRO 156 HB3 -0.77 0.03 0.06 -0.04 2.02 1.30 3hj3B1 PRO 156 HG2 -0.03 -0.02 0.06 -0.04 2.03 2.01 3hj3B1 PRO 156 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 3hj3B1 PRO 156 HD2 0.11 0.10 0.23 -0.04 3.68 4.08 3hj3B1 PRO 156 HD3 0.31 0.18 0.11 -0.04 3.65 4.21 3hj3B1 VAL 157 H -0.16 0.56 0.44 -0.55 8.24 8.53 3hj3B1 VAL 157 HA -0.02 0.30 0.86 -0.75 4.13 4.53 3hj3B1 VAL 157 HB 0.07 -0.05 0.16 -0.04 2.12 2.25 3hj3B1 VAL 157 HG13 0.05 0.05 -0.20 -0.04 0.97 0.83 3hj3B1 VAL 157 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 3hj3B1 TYR 158 H -0.06 0.22 0.28 -0.55 8.29 8.18 3hj3B1 TYR 158 HA -0.02 0.11 0.61 -0.75 4.56 4.50 3hj3B1 TYR 158 HB2 0.03 0.17 -0.02 -0.04 3.06 3.19 3hj3B1 TYR 158 HB3 0.01 -0.13 0.03 -0.04 2.98 2.84 3hj3B1 TYR 158 HD2 0.06 -0.08 -0.05 -0.04 7.15 7.05 3hj3B1 TYR 158 HE2 0.09 -0.02 -0.09 -0.04 6.85 6.79 3hj3B1 MET 159 H -0.60 0.61 0.30 -0.55 8.47 8.23 3hj3B1 MET 159 HA -0.30 0.19 0.91 -0.75 4.52 4.56 3hj3B1 MET 159 HB2 -0.05 0.03 -0.06 -0.04 2.15 2.03 3hj3B1 MET 159 HB3 0.10 -0.08 0.17 -0.04 2.03 2.18 3hj3B1 MET 159 HG2 -0.04 0.09 -0.16 -0.04 2.63 2.48 3hj3B1 MET 159 HG3 -0.05 0.00 -0.02 -0.04 2.56 2.45 3hj3B1 MET 159 HE3 0.03 0.03 -0.05 -0.04 2.10 2.08 3hj3B1 SER 160 H -0.23 0.72 0.33 -0.55 8.46 8.73 3hj3B1 SER 160 HA -0.19 0.01 0.41 -0.75 4.49 3.96 3hj3B1 SER 160 HB2 0.30 -0.05 0.20 -0.04 3.95 4.35 3hj3B1 SER 160 HB3 0.36 0.01 0.20 -0.04 3.93 4.46 3hj3B1 GLN 161 H -0.06 0.08 0.08 -0.55 8.47 8.02 3hj3B1 GLN 161 HA -0.17 -0.07 0.59 -0.75 4.36 3.96 3hj3B1 GLN 161 HB2 0.12 -0.07 0.16 -0.04 2.15 2.32 3hj3B1 GLN 161 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 3hj3B1 GLN 161 HG2 -0.47 -0.07 -0.05 -0.04 2.40 1.76 3hj3B1 GLN 161 HG3 -0.96 0.20 -0.51 -0.04 2.39 1.09 3hj3B1 GLN 161 HE21 -0.08 -0.06 -0.01 -0.04 6.97 6.78 3hj3B1 GLN 161 HE22 -0.38 0.26 -0.03 -0.04 7.69 7.50 3hj3B1 THR 162 H -0.23 -0.01 0.17 -0.55 8.28 7.66 3hj3B1 THR 162 HA -0.30 0.20 0.67 -0.75 4.39 4.20 3hj3B1 THR 162 HB -0.05 -0.07 0.08 -0.04 4.32 4.24 3hj3B1 THR 162 HG23 -0.09 0.13 0.03 -0.04 1.22 1.25 3hj3B1 PHE 163 H -0.28 1.03 0.47 -0.55 8.34 9.01 3hj3B1 PHE 163 HA -0.17 0.20 0.98 -0.75 4.62 4.87 3hj3B1 PHE 163 HB2 -1.15 -0.07 -0.05 -0.04 3.15 1.84 3hj3B1 PHE 163 HB3 -0.31 -0.07 0.11 -0.04 3.06 2.75 3hj3B1 PHE 163 HD2 -0.05 0.00 -0.02 -0.04 7.28 7.17 3hj3B1 PHE 163 HE2 0.15 -0.03 -0.03 -0.04 7.38 7.43 3hj3B1 PHE 163 HZ 0.09 -0.03 -0.05 -0.04 7.32 7.30 3hj3B1 CYS 164 H 0.06 0.15 0.18 -0.55 8.50 8.34 3hj3B1 CYS 164 HA 0.04 0.38 0.89 -0.75 4.58 5.14 3hj3B1 CYS 164 HB2 0.01 0.39 -0.17 -0.04 2.97 3.17 3hj3B1 CYS 164 HB3 0.05 -0.04 0.08 -0.04 2.97 3.02 3hj3B1 THR 165 H 0.22 0.61 0.14 -0.55 8.28 8.70 3hj3B1 THR 165 HA 0.13 0.13 0.75 -0.75 4.39 4.65 3hj3B1 THR 165 HB 0.21 0.05 0.05 -0.04 4.32 4.59 3hj3B1 THR 165 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 3hj3B1 LYS 166 H 0.07 0.19 0.11 -0.55 8.42 8.24 3hj3B1 LYS 166 HA 0.04 0.07 0.34 -0.75 4.32 4.02 3hj3B1 LYS 166 HB2 0.05 0.06 -0.08 -0.04 1.87 1.87 3hj3B1 LYS 166 HB3 0.04 0.05 0.22 -0.04 1.79 2.06 3hj3B1 LYS 166 HG2 0.04 0.05 0.07 -0.04 1.46 1.57 3hj3B1 LYS 166 HG3 0.05 -0.03 0.11 -0.04 1.46 1.55 3hj3B1 LYS 166 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 3hj3B1 LYS 166 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 3hj3B1 LYS 166 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 3hj3B1 LYS 166 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 3hj3B1 ASN 167 H 0.05 0.05 -0.31 -0.55 8.53 7.77 3hj3B1 ASN 167 HA 0.03 0.01 0.14 -0.75 4.76 4.18 3hj3B1 ASN 167 HB2 0.02 0.23 -0.03 -0.04 2.88 3.06 3hj3B1 ASN 167 HB3 0.00 -0.05 0.14 -0.04 2.79 2.84 3hj3B1 ASN 167 HD21 -0.00 0.02 -0.10 -0.04 7.03 6.91 3hj3B1 ASN 167 HD22 0.00 0.05 -0.16 -0.04 7.74 7.59 3hj3B1 ILE 168 H 0.09 0.68 -0.37 -0.55 8.25 8.10 3hj3B1 ILE 168 HA 0.07 0.19 0.89 -0.75 4.18 4.58 3hj3B1 ILE 168 HB 0.06 -0.08 0.05 -0.04 1.89 1.88 3hj3B1 ILE 168 HG12 0.07 -0.00 -0.07 -0.04 1.49 1.45 3hj3B1 ILE 168 HG13 0.06 0.16 -0.12 -0.04 1.21 1.27 3hj3B1 ILE 168 HG23 0.02 0.04 -0.18 -0.04 0.93 0.77 3hj3B1 ILE 168 HD13 0.07 -0.03 -0.04 -0.04 0.88 0.84 3hj3B1 SER 169 H 0.08 0.22 0.19 -0.55 8.46 8.40 3hj3B1 SER 169 HA 0.02 0.38 0.82 -0.75 4.49 4.95 3hj3B1 SER 169 HB2 0.08 -0.05 0.19 -0.04 3.95 4.13 3hj3B1 SER 169 HB3 0.03 -0.00 0.06 -0.04 3.93 3.97 3hj3B1 TYR 170 H -0.23 0.55 0.40 -0.55 8.29 8.45 3hj3B1 TYR 170 HA -0.16 0.30 0.60 -0.75 4.56 4.54 3hj3B1 TYR 170 HB2 -0.35 -0.00 0.12 -0.04 3.06 2.78 3hj3B1 TYR 170 HB3 -0.24 0.02 -0.12 -0.04 2.98 2.60 3hj3B1 TYR 170 HD2 -0.33 0.07 -0.32 -0.04 7.15 6.53 3hj3B1 TYR 170 HE2 0.02 -0.02 -0.28 -0.04 6.85 6.53 3hj3B1 ASP 171 H -0.23 0.13 0.10 -0.55 8.40 7.85 3hj3B1 ASP 171 HA -0.09 0.17 0.46 -0.75 4.63 4.42 3hj3B1 ASP 171 HB2 -0.13 -0.02 -0.31 -0.04 2.71 2.21 3hj3B1 ASP 171 HB3 -0.12 -0.04 0.05 -0.04 2.70 2.55 3hj3B1 PHE 172 H 0.13 0.22 0.22 -0.55 8.34 8.37 3hj3B1 PHE 172 HA -0.04 0.31 1.13 -0.75 4.62 5.27 3hj3B1 PHE 172 HB2 0.06 -0.06 0.12 -0.04 3.15 3.24 3hj3B1 PHE 172 HB3 -0.18 0.08 -0.00 -0.04 3.06 2.92 3hj3B1 PHE 172 HD2 -0.42 0.06 -0.04 -0.04 7.28 6.83 3hj3B1 PHE 172 HE2 -0.29 0.00 -0.10 -0.04 7.38 6.95 3hj3B1 PHE 172 HZ -0.02 -0.07 -0.24 -0.04 7.32 6.95 3hj3B1 MET 173 H 0.19 0.79 0.45 -0.55 8.47 9.34 3hj3B1 MET 173 HA 0.18 0.10 0.64 -0.75 4.52 4.69 3hj3B1 MET 173 HB2 -0.19 0.14 0.33 -0.04 2.15 2.40 3hj3B1 MET 173 HB3 -0.06 -0.06 0.25 -0.04 2.03 2.12 3hj3B1 MET 173 HG2 0.10 -0.02 -0.03 -0.04 2.63 2.64 3hj3B1 MET 173 HG3 0.20 -0.02 -0.06 -0.04 2.56 2.64 3hj3B1 MET 173 HE3 -0.29 0.00 -0.03 -0.04 2.10 1.74 3hj3B1 ILE 174 H 0.12 0.30 0.32 -0.55 8.25 8.44 3hj3B1 ILE 174 HA 0.12 0.42 0.91 -0.75 4.18 4.87 3hj3B1 ILE 174 HB -0.08 0.04 0.01 -0.04 1.89 1.83 3hj3B1 ILE 174 HG12 0.33 -0.11 0.00 -0.04 1.49 1.67 3hj3B1 ILE 174 HG13 0.10 0.00 -0.05 -0.04 1.21 1.23 3hj3B1 ILE 174 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 3hj3B1 ILE 174 HD13 0.07 0.01 -0.10 -0.04 0.88 0.82 3hj3B1 PHE 175 H 0.30 0.58 0.35 -0.55 8.34 9.02 3hj3B1 PHE 175 HA 0.11 0.25 1.04 -0.75 4.62 5.27 3hj3B1 PHE 175 HB2 0.00 -0.09 0.05 -0.04 3.15 3.07 3hj3B1 PHE 175 HB3 0.22 0.08 -0.15 -0.04 3.06 3.17 3hj3B1 PHE 175 HD2 0.06 0.05 -0.35 -0.04 7.28 7.00 3hj3B1 PHE 175 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 3hj3B1 PHE 175 HZ 0.03 0.02 -0.09 -0.04 7.32 7.24 3hj3B1 GLU 176 H 0.25 0.63 0.32 -0.55 8.60 9.26 3hj3B1 GLU 176 HA 0.22 0.19 1.07 -0.75 4.29 5.02 3hj3B1 GLU 176 HB2 0.09 -0.05 0.02 -0.04 2.09 2.10 3hj3B1 GLU 176 HB3 0.06 0.04 -0.10 -0.04 1.99 1.95 3hj3B1 GLU 176 HG2 0.04 0.03 -0.01 -0.04 2.34 2.35 3hj3B1 GLU 176 HG3 0.07 0.06 0.11 -0.04 2.34 2.54 3hj3B1 LYS 177 H -0.03 0.65 0.34 -0.55 8.42 8.82 3hj3B1 LYS 177 HA -0.67 0.19 0.73 -0.75 4.32 3.81 3hj3B1 LYS 177 HB2 -0.90 0.05 0.16 -0.04 1.87 1.14 3hj3B1 LYS 177 HB3 -0.24 -0.08 0.30 -0.04 1.79 1.73 3hj3B1 LYS 177 HG2 -0.22 -0.11 -0.08 -0.04 1.46 1.00 3hj3B1 LYS 177 HG3 -0.42 0.18 -0.07 -0.04 1.46 1.11 3hj3B1 LYS 177 HD2 -0.32 -0.08 -0.06 -0.04 1.69 1.20 3hj3B1 LYS 177 HD3 -0.47 0.12 0.01 -0.04 1.68 1.30 3hj3B1 LYS 177 HE2 -0.11 -0.07 -0.04 -0.04 2.99 2.73 3hj3B1 LYS 177 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.82 3hj3B1 GLN 178 H -0.10 0.50 0.29 -0.55 8.47 8.60 3hj3B1 GLN 178 HA -0.04 0.08 0.93 -0.75 4.36 4.58 3hj3B1 GLN 178 HB2 0.00 0.02 0.12 -0.04 2.15 2.25 3hj3B1 GLN 178 HB3 0.00 -0.00 0.02 -0.04 2.02 1.99 3hj3B1 GLN 178 HG2 0.02 -0.06 -0.39 -0.04 2.40 1.92 3hj3B1 GLN 178 HG3 0.04 -0.01 0.04 -0.04 2.39 2.42 3hj3B1 GLN 178 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 3hj3B1 GLN 178 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3hj3B1 GLU 179 H -0.05 0.11 -0.03 -0.55 8.60 8.09 3hj3B1 GLU 179 HA -0.04 0.16 0.70 -0.75 4.29 4.35 3hj3B1 GLU 179 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.10 3hj3B1 GLU 179 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.93 3hj3B1 GLU 179 HG2 -0.02 -0.53 0.17 -0.04 2.34 1.92 3hj3B1 GLU 179 HG3 -0.03 0.05 0.05 -0.04 2.34 2.36 3hj3B1 LYS 180 H -0.02 0.05 0.04 -0.55 8.42 7.93 3hj3B1 LYS 180 HA -0.01 0.12 0.25 -0.75 4.32 3.93 3hj3B1 LYS 180 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 3hj3B1 LYS 180 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 3hj3B1 LYS 180 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 3hj3B1 LYS 180 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 3hj3B1 LYS 180 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3hj3B1 LYS 180 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 3hj3B1 LYS 180 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 3hj3B1 LYS 180 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 3hj3B1 ARG 190 HA -0.04 -0.20 0.24 -0.75 4.34 3.58 3hj3B1 GLY 191 H -0.02 0.00 0.07 -0.55 8.43 7.94 3hj3B1 GLY 191 HA2 -0.01 -0.10 0.18 -0.51 4.01 3.58 3hj3B1 GLY 191 HA3 0.01 0.22 0.57 -0.51 4.01 4.30 3hj3B1 GLN 192 H -0.01 0.02 -0.01 -0.55 8.47 7.93 3hj3B1 GLN 192 HA -0.03 0.20 0.34 -0.75 4.36 4.11 3hj3B1 GLN 192 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.09 3hj3B1 GLN 192 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.89 3hj3B1 GLN 192 HG2 0.01 0.12 -0.14 -0.04 2.40 2.35 3hj3B1 GLN 192 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 3hj3B1 GLN 192 HE21 -0.22 -0.01 -0.05 -0.04 6.97 6.65 3hj3B1 GLN 192 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 3hj3B1 LEU 193 H -0.02 0.10 0.12 -0.55 8.37 8.03 3hj3B1 LEU 193 HA -0.01 0.27 -0.55 -0.75 4.35 3.30 3hj3B1 LEU 193 HB2 -0.01 -0.07 0.08 -0.04 1.64 1.60 3hj3B1 LEU 193 HB3 -0.02 0.30 0.21 -0.04 1.64 2.09 3hj3B1 LEU 193 HG -0.01 -0.30 -0.20 -0.04 1.64 1.09 3hj3B1 LEU 193 HD13 -0.01 0.04 0.03 -0.04 0.93 0.94 3hj3B1 LEU 193 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 3hj3B1 LYS 194 H -0.01 0.27 0.03 -0.55 8.42 8.15 3hj3B1 LYS 194 HA -0.01 0.08 0.39 -0.75 4.32 4.03 3hj3B1 LYS 194 HB2 -0.01 0.08 0.15 -0.04 1.87 2.06 3hj3B1 LYS 194 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 3hj3B1 LYS 194 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.37 3hj3B1 LYS 194 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 3hj3B1 LYS 194 HD2 -0.01 0.04 0.01 -0.04 1.69 1.70 3hj3B1 LYS 194 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 3hj3B1 LYS 194 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3hj3B1 LYS 194 HE3 -0.01 0.04 0.00 -0.04 2.99 2.99 3hj3B1 SER 195 H -0.01 0.15 -0.11 -0.55 8.46 7.94 3hj3B1 SER 195 HA -0.01 0.05 0.19 -0.75 4.49 3.97 3hj3B1 SER 195 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 3hj3B1 SER 195 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 3hj3B1 ILE 196 H -0.01 0.14 -0.26 -0.55 8.25 7.57 3hj3B1 ILE 196 HA -0.01 0.10 0.62 -0.75 4.18 4.14 3hj3B1 ILE 196 HB -0.01 -0.00 0.11 -0.04 1.89 1.94 3hj3B1 ILE 196 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.44 3hj3B1 ILE 196 HG13 -0.01 -0.11 -0.01 -0.04 1.21 1.04 3hj3B1 ILE 196 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 3hj3B1 ILE 196 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 3hj3B1 ASP 197 H -0.01 0.42 0.13 -0.55 8.40 8.39 3hj3B1 ASP 197 HA -0.02 0.14 0.57 -0.75 4.63 4.57 3hj3B1 ASP 197 HB2 -0.02 0.04 0.11 -0.04 2.71 2.80 3hj3B1 ASP 197 HB3 -0.02 0.07 0.12 -0.04 2.70 2.82 3hj3B1 ASP 198 H -0.01 0.70 -0.02 -0.55 8.40 8.53 3hj3B1 ASP 198 HA -0.01 0.07 0.52 -0.75 4.63 4.45 3hj3B1 ASP 198 HB2 -0.01 0.05 -0.01 -0.04 2.71 2.70 3hj3B1 ASP 198 HB3 -0.01 0.00 -0.04 -0.04 2.70 2.62 3hj3B1 THR 199 H -0.01 0.46 -0.17 -0.55 8.28 8.01 3hj3B1 THR 199 HA -0.00 0.01 0.34 -0.75 4.39 3.98 3hj3B1 THR 199 HB -0.01 0.05 0.17 -0.04 4.32 4.49 3hj3B1 THR 199 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 3hj3B1 VAL 200 H -0.01 0.52 -0.16 -0.55 8.24 8.04 3hj3B1 VAL 200 HA -0.00 0.01 0.46 -0.75 4.13 3.84 3hj3B1 VAL 200 HB -0.01 0.06 0.12 -0.04 2.12 2.25 3hj3B1 VAL 200 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 3hj3B1 VAL 200 HG23 -0.01 0.10 0.11 -0.04 0.95 1.11 3hj3B1 ASP 201 H -0.01 0.52 -0.28 -0.55 8.40 8.09 3hj3B1 ASP 201 HA -0.00 0.05 0.56 -0.75 4.63 4.48 3hj3B1 ASP 201 HB2 -0.01 0.07 0.28 -0.04 2.71 3.01 3hj3B1 ASP 201 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.64 3hj3B1 LEU 202 H -0.00 0.83 0.12 -0.55 8.37 8.77 3hj3B1 LEU 202 HA -0.00 -0.00 0.45 -0.75 4.35 4.04 3hj3B1 LEU 202 HB2 -0.00 0.10 0.19 -0.04 1.64 1.88 3hj3B1 LEU 202 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 3hj3B1 LEU 202 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 3hj3B1 LEU 202 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 3hj3B1 LEU 202 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 3hj3B1 LEU 203 H -0.00 0.56 -0.27 -0.55 8.37 8.12 3hj3B1 LEU 203 HA 0.00 -0.01 0.33 -0.75 4.35 3.92 3hj3B1 LEU 203 HB2 0.00 0.14 0.20 -0.04 1.64 1.94 3hj3B1 LEU 203 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.52 3hj3B1 LEU 203 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 3hj3B1 LEU 203 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3hj3B1 LEU 203 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 3hj3B1 GLY 204 H 0.00 0.42 -0.36 -0.55 8.43 7.95 3hj3B1 GLY 204 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 3hj3B1 GLY 204 HA3 0.01 0.09 0.36 -0.51 4.01 3.95 3hj3B1 GLU 205 H 0.00 0.48 -0.13 -0.55 8.60 8.40 3hj3B1 GLU 205 HA 0.00 0.03 0.44 -0.75 4.29 4.00 3hj3B1 GLU 205 HB2 0.00 0.10 0.17 -0.04 2.09 2.32 3hj3B1 GLU 205 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 3hj3B1 GLU 205 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 3hj3B1 GLU 205 HG3 0.00 0.10 0.03 -0.04 2.34 2.43 3hj3B1 ILE 206 H 0.00 0.51 -0.09 -0.55 8.25 8.12 3hj3B1 ILE 206 HA 0.00 -0.01 0.39 -0.75 4.18 3.82 3hj3B1 ILE 206 HB 0.00 0.08 0.17 -0.04 1.89 2.10 3hj3B1 ILE 206 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 3hj3B1 ILE 206 HG13 0.00 0.07 0.07 -0.04 1.21 1.31 3hj3B1 ILE 206 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3hj3B1 ILE 206 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 3hj3B1 ALA 207 H 0.01 0.52 -0.15 -0.55 8.40 8.22 3hj3B1 ALA 207 HA 0.01 0.09 0.55 -0.75 4.34 4.24 3hj3B1 ALA 207 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 3hj3B1 GLY 208 H 0.01 0.77 0.01 -0.55 8.43 8.67 3hj3B1 GLY 208 HA2 0.01 0.11 0.39 -0.51 4.01 4.01 3hj3B1 GLY 208 HA3 0.01 -0.04 0.52 -0.51 4.01 3.99 3hj3B1 ILE 209 H 0.01 0.16 0.25 -0.55 8.25 8.12 3hj3B1 ILE 209 HA 0.02 0.10 0.24 -0.75 4.18 3.79 3hj3B1 ILE 209 HB 0.01 0.00 0.04 -0.04 1.89 1.90 3hj3B1 ILE 209 HG12 0.01 0.07 0.04 -0.04 1.49 1.56 3hj3B1 ILE 209 HG13 0.01 -0.08 0.15 -0.04 1.21 1.25 3hj3B1 ILE 209 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 3hj3B1 ILE 209 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 3hj3B1 ARG 210 H 0.01 0.45 -0.29 -0.55 8.46 8.07 3hj3B1 ARG 210 HA 0.02 0.05 0.45 -0.75 4.34 4.10 3hj3B1 ARG 210 HB2 0.01 0.27 0.10 -0.04 1.90 2.24 3hj3B1 ARG 210 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 3hj3B1 ARG 210 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 3hj3B1 ARG 210 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 3hj3B1 ARG 210 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 3hj3B1 ARG 210 HD3 0.01 0.10 0.07 -0.04 3.22 3.36 3hj3B1 LYS 211 H 0.02 0.45 -0.49 -0.55 8.42 7.85 3hj3B1 LYS 211 HA 0.02 0.10 0.83 -0.75 4.32 4.51 3hj3B1 LYS 211 HB2 0.01 0.03 -0.03 -0.04 1.87 1.84 3hj3B1 LYS 211 HB3 0.02 0.17 0.11 -0.04 1.79 2.05 3hj3B1 LYS 211 HG2 0.02 -0.10 -0.06 -0.04 1.46 1.28 3hj3B1 LYS 211 HG3 0.02 -0.09 -0.07 -0.04 1.46 1.27 3hj3B1 LYS 211 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 3hj3B1 LYS 211 HD3 0.01 0.07 -0.21 -0.04 1.68 1.50 3hj3B1 LYS 211 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 3hj3B1 LYS 211 HE3 0.01 0.07 -0.01 -0.04 2.99 3.02 3hj3B1 MET 212 H 0.03 0.19 0.08 -0.55 8.47 8.22 3hj3B1 MET 212 HA 0.08 0.13 0.22 -0.75 4.52 4.19 3hj3B1 MET 212 HB2 0.03 0.03 0.12 -0.04 2.15 2.30 3hj3B1 MET 212 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 3hj3B1 MET 212 HG2 -0.02 0.02 -0.10 -0.04 2.63 2.48 3hj3B1 MET 212 HG3 0.15 0.03 0.07 -0.04 2.56 2.77 3hj3B1 MET 212 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 3hj3B1 GLY 213 H 0.03 -0.00 -0.39 -0.55 8.43 7.52 3hj3B1 GLY 213 HA2 0.05 0.10 0.40 -0.51 4.01 4.05 3hj3B1 GLY 213 HA3 0.03 -0.00 0.22 -0.51 4.01 3.75 3hj3B1 ASN 214 H 0.04 0.43 -0.08 -0.55 8.53 8.37 3hj3B1 ASN 214 HA 0.04 0.03 0.43 -0.75 4.76 4.50 3hj3B1 ASN 214 HB2 0.03 0.29 0.05 -0.04 2.88 3.20 3hj3B1 ASN 214 HB3 0.02 -0.09 -0.05 -0.04 2.79 2.64 3hj3B1 ASN 214 HD21 0.01 -0.15 0.10 -0.04 7.03 6.96 3hj3B1 ASN 214 HD22 0.02 -0.01 0.09 -0.04 7.74 7.81 3hj3B1 ARG 215 H 0.09 0.33 -0.52 -0.55 8.46 7.81 3hj3B1 ARG 215 HA 0.01 0.07 0.59 -0.75 4.34 4.26 3hj3B1 ARG 215 HB2 0.13 0.10 0.15 -0.04 1.90 2.24 3hj3B1 ARG 215 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 3hj3B1 ARG 215 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 3hj3B1 ARG 215 HG3 0.04 0.03 -0.04 -0.04 1.67 1.66 3hj3B1 ARG 215 HD2 0.08 -0.03 0.02 -0.04 3.22 3.25 3hj3B1 ARG 215 HD3 0.04 -0.06 0.02 -0.04 3.22 3.17 3hj3B1 HIS 216 H 0.17 0.34 -0.41 -0.55 8.41 7.95 3hj3B1 HIS 216 HA 0.01 0.14 0.80 -0.75 4.63 4.83 3hj3B1 HIS 216 HB2 0.02 -0.02 0.16 -0.04 3.26 3.38 3hj3B1 HIS 216 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 3hj3B1 HIS 216 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 3hj3B1 HIS 216 HE1 0.03 -0.06 -0.01 -0.04 7.75 7.67 3hj3B1 LYS 217 H 0.01 0.18 -0.25 -0.55 8.42 7.81 3hj3B1 LYS 217 HA 0.06 0.01 0.46 -0.75 4.32 4.10 3hj3B1 LYS 217 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 3hj3B1 LYS 217 HB3 -0.00 0.03 -0.17 -0.04 1.79 1.61 3hj3B1 LYS 217 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 3hj3B1 LYS 217 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 3hj3B1 LYS 217 HD2 0.01 0.15 0.03 -0.04 1.69 1.85 3hj3B1 LYS 217 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 3hj3B1 LYS 217 HE2 0.01 -0.08 0.01 -0.04 2.99 2.90 3hj3B1 LYS 217 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 3hj3B1 PHE 218 H 0.15 0.03 0.13 -0.55 8.34 8.10 3hj3B1 PHE 218 HA -0.10 0.14 0.55 -0.75 4.62 4.46 3hj3B1 PHE 218 HB2 -0.08 -0.03 0.11 -0.04 3.15 3.11 3hj3B1 PHE 218 HB3 -0.11 -0.07 0.06 -0.04 3.06 2.90 3hj3B1 PHE 218 HD2 -0.18 0.00 -0.07 -0.04 7.28 6.99 3hj3B1 PHE 218 HE2 -0.34 -0.03 -0.02 -0.04 7.38 6.94 3hj3B1 PHE 218 HZ -0.46 0.02 -0.00 -0.04 7.32 6.83 3hj3B1 PRO 219 HA -0.21 0.01 0.34 -0.51 4.44 4.06 3hj3B1 PRO 219 HB2 -0.79 -0.02 -0.11 -0.04 2.28 1.32 3hj3B1 PRO 219 HB3 -0.23 0.07 -0.08 -0.04 2.02 1.73 3hj3B1 PRO 219 HG2 -0.57 0.00 -0.03 -0.04 2.03 1.39 3hj3B1 PRO 219 HG3 -0.32 0.09 -0.15 -0.04 2.03 1.61 3hj3B1 PRO 219 HD2 -2.29 0.05 0.14 -0.04 3.68 1.53 3hj3B1 PRO 219 HD3 -0.57 0.21 0.20 -0.04 3.65 3.45 3hj3B1 LYS 220 H -0.09 0.11 0.13 -0.55 8.42 8.01 3hj3B1 LYS 220 HA -0.01 0.12 0.58 -0.75 4.32 4.25 3hj3B1 LYS 220 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 3hj3B1 LYS 220 HB3 -0.01 -0.14 -0.05 -0.04 1.79 1.55 3hj3B1 LYS 220 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 3hj3B1 LYS 220 HG3 -0.00 0.04 0.07 -0.04 1.46 1.52 3hj3B1 LYS 220 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3hj3B1 LYS 220 HD3 -0.02 0.09 0.02 -0.04 1.68 1.73 3hj3B1 LYS 220 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 3hj3B1 LYS 220 HE3 -0.02 0.04 0.02 -0.04 2.99 2.98 3hj3B1 GLU 221 H 0.02 0.15 0.14 -0.55 8.60 8.36 3hj3B1 GLU 221 HA 0.10 0.14 0.33 -0.75 4.29 4.11 3hj3B1 GLU 221 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 3hj3B1 GLU 221 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 3hj3B1 GLU 221 HG2 0.04 0.02 -0.17 -0.04 2.34 2.19 3hj3B1 GLU 221 HG3 0.08 0.05 0.03 -0.04 2.34 2.46 3hj3B1 GLU 222 H 0.01 0.03 -0.25 -0.55 8.60 7.84 3hj3B1 GLU 222 HA 0.02 0.12 0.37 -0.75 4.29 4.05 3hj3B1 GLU 222 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 3hj3B1 GLU 222 HB3 0.01 -0.02 0.06 -0.04 1.99 1.99 3hj3B1 GLU 222 HG2 -0.01 0.05 -0.13 -0.04 2.34 2.21 3hj3B1 GLU 222 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 3hj3B1 ILE 223 H 0.02 0.55 -0.38 -0.55 8.25 7.89 3hj3B1 ILE 223 HA -0.00 0.20 0.87 -0.75 4.18 4.49 3hj3B1 ILE 223 HB -0.03 -0.05 0.07 -0.04 1.89 1.84 3hj3B1 ILE 223 HG12 -0.04 -0.14 -0.02 -0.04 1.49 1.26 3hj3B1 ILE 223 HG13 -0.04 0.21 -0.10 -0.04 1.21 1.24 3hj3B1 ILE 223 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.66 3hj3B1 ILE 223 HD13 -0.08 -0.02 -0.05 -0.04 0.88 0.69 3hj3B1 TYR 224 H 0.12 0.26 -0.13 -0.55 8.29 7.98 3hj3B1 TYR 224 HA -0.10 0.00 0.58 -0.75 4.56 4.28 3hj3B1 TYR 224 HB2 -0.10 0.01 -0.23 -0.04 3.06 2.69 3hj3B1 TYR 224 HB3 -0.05 0.03 0.01 -0.04 2.98 2.92 3hj3B1 TYR 224 HD2 -0.10 -0.04 -0.06 -0.04 7.15 6.91 3hj3B1 TYR 224 HE2 -0.10 -0.00 -0.00 -0.04 6.85 6.70 3hj3B1 ASN 225 H -0.17 0.02 0.07 -0.55 8.53 7.91 3hj3B1 ASN 225 HA -0.06 0.26 0.39 -0.75 4.76 4.61 3hj3B1 ASN 225 HB2 -0.05 -0.00 0.12 -0.04 2.88 2.91 3hj3B1 ASN 225 HB3 -0.04 -0.13 0.06 -0.04 2.79 2.64 3hj3B1 ASN 225 HD21 -0.08 0.25 -0.27 -0.04 7.03 6.89 3hj3B1 ASN 225 HD22 -0.06 0.07 -0.05 -0.04 7.74 7.65 3hj3B1 THR 226 H -0.03 0.18 0.11 -0.55 8.28 7.99 3hj3B1 THR 226 HA -0.01 -0.00 0.38 -0.75 4.39 4.00 3hj3B1 THR 226 HB 0.07 0.05 -0.14 -0.04 4.32 4.26 3hj3B1 THR 226 HG23 0.01 -0.04 0.03 -0.04 1.22 1.17 3hj3B1 PRO 227 HA 0.03 0.15 0.12 -0.51 4.44 4.22 3hj3B1 PRO 227 HB2 0.06 -0.05 -0.13 -0.04 2.28 2.12 3hj3B1 PRO 227 HB3 0.13 0.07 0.06 -0.04 2.02 2.24 3hj3B1 PRO 227 HG2 0.03 -0.08 0.03 -0.04 2.03 1.97 3hj3B1 PRO 227 HG3 0.04 0.07 0.02 -0.04 2.03 2.11 3hj3B1 PRO 227 HD2 0.00 -0.04 0.16 -0.04 3.68 3.75 3hj3B1 PRO 227 HD3 0.00 0.59 -0.04 -0.04 3.65 4.16 3hj3B1 SER 228 H -0.01 0.07 -0.30 -0.55 8.46 7.68 3hj3B1 SER 228 HA -0.00 0.03 0.36 -0.75 4.49 4.12 3hj3B1 SER 228 HB2 0.02 -0.04 0.05 -0.04 3.95 3.95 3hj3B1 SER 228 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 3hj3B1 ILE 229 H -0.09 0.38 -0.30 -0.55 8.25 7.69 3hj3B1 ILE 229 HA -0.08 -0.02 0.65 -0.75 4.18 3.98 3hj3B1 ILE 229 HB -0.28 0.22 0.07 -0.04 1.89 1.87 3hj3B1 ILE 229 HG12 -0.11 -0.24 -0.53 -0.04 1.49 0.58 3hj3B1 ILE 229 HG13 -0.09 0.13 -0.27 -0.04 1.21 0.94 3hj3B1 ILE 229 HG23 -0.22 -0.02 -0.48 -0.04 0.93 0.16 3hj3B1 ILE 229 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 3hj3B1 ARG 230 H -0.11 0.17 0.16 -0.55 8.46 8.13 3hj3B1 ARG 230 HA -0.17 0.36 1.19 -0.75 4.34 4.97 3hj3B1 ARG 230 HB2 -0.56 -0.04 0.05 -0.04 1.90 1.30 3hj3B1 ARG 230 HB3 -0.15 0.18 -0.06 -0.04 1.80 1.72 3hj3B1 ARG 230 HG2 -0.15 0.14 0.07 -0.04 1.67 1.69 3hj3B1 ARG 230 HG3 -0.63 -0.07 0.04 -0.04 1.67 0.96 3hj3B1 ARG 230 HD2 -0.10 0.07 -0.04 -0.04 3.22 3.12 3hj3B1 ARG 230 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.06 3hj3B1 PHE 231 H -0.05 0.13 0.16 -0.55 8.34 8.03 3hj3B1 PHE 231 HA 0.00 0.30 1.02 -0.75 4.62 5.18 3hj3B1 PHE 231 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 3hj3B1 PHE 231 HB3 0.01 -0.02 0.17 -0.04 3.06 3.18 3hj3B1 PHE 231 HD2 -0.01 0.00 0.03 -0.04 7.28 7.26 3hj3B1 PHE 231 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.31 3hj3B1 PHE 231 HZ -0.05 0.08 0.00 -0.04 7.32 7.32 3hj3B1 GLY 232 H 0.00 0.12 -0.28 -0.55 8.43 7.73 3hj3B1 GLY 232 HA2 0.22 0.24 0.89 -0.51 4.01 4.85 3hj3B1 GLY 232 HA3 0.33 0.02 0.43 -0.51 4.01 4.28 3hj3B1 ARG 233 H -0.11 0.27 -0.29 -0.55 8.46 7.78 3hj3B1 ARG 233 HA -0.42 0.10 0.49 -0.75 4.34 3.76 3hj3B1 ARG 233 HB2 -0.29 -0.00 0.12 -0.04 1.90 1.68 3hj3B1 ARG 233 HB3 -1.24 0.00 0.05 -0.04 1.80 0.58 3hj3B1 ARG 233 HG2 -0.51 0.05 -0.24 -0.04 1.67 0.92 3hj3B1 ARG 233 HG3 -0.23 0.00 -0.18 -0.04 1.67 1.22 3hj3B1 ARG 233 HD2 -0.11 0.04 -0.01 -0.04 3.22 3.11 3hj3B1 ARG 233 HD3 -0.48 -0.12 -0.01 -0.04 3.22 2.56 3hj3B1 GLU 234 H -0.11 0.51 -0.16 -0.55 8.60 8.29 3hj3B1 GLU 234 HA -0.16 0.07 0.34 -0.75 4.29 3.80 3hj3B1 GLU 234 HB2 0.05 -0.01 -0.05 -0.04 2.09 2.04 3hj3B1 GLU 234 HB3 -0.16 0.26 0.13 -0.04 1.99 2.17 3hj3B1 GLU 234 HG2 -0.10 -0.16 -0.12 -0.04 2.34 1.92 3hj3B1 GLU 234 HG3 -0.04 0.04 0.02 -0.04 2.34 2.31 3hj3B1 HIS 235 H 0.08 0.40 -0.04 -0.55 8.41 8.30 3hj3B1 HIS 235 HA -0.18 -0.08 0.40 -0.75 4.63 4.01 3hj3B1 HIS 235 HB2 -0.18 0.25 -0.04 -0.04 3.26 3.26 3hj3B1 HIS 235 HB3 -0.34 -0.04 0.01 -0.04 3.20 2.78 3hj3B1 HIS 235 HD2 -0.34 0.13 -0.29 -0.04 6.97 6.43 3hj3B1 HIS 235 HE1 -2.56 0.04 0.00 -0.04 7.75 5.19 3hj3B1 TYR 236 H 0.32 0.06 0.28 -0.55 8.29 8.41 3hj3B1 TYR 236 HA 0.05 0.19 0.39 -0.75 4.56 4.43 3hj3B1 TYR 236 HB2 0.41 -0.05 0.21 -0.04 3.06 3.59 3hj3B1 TYR 236 HB3 -0.05 0.18 0.29 -0.04 2.98 3.36 3hj3B1 TYR 236 HD2 -0.04 0.03 0.11 -0.04 7.15 7.20 3hj3B1 TYR 236 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.77 3hj3B1 GLU 237 H -0.07 0.09 -0.32 -0.55 8.60 7.76 3hj3B1 GLU 237 HA 0.25 0.03 0.46 -0.75 4.29 4.27 3hj3B1 GLU 237 HB2 -1.22 0.02 0.05 -0.04 2.09 0.90 3hj3B1 GLU 237 HB3 -1.44 0.10 -0.06 -0.04 1.99 0.55 3hj3B1 GLU 237 HG2 -0.49 0.12 -0.07 -0.04 2.34 1.87 3hj3B1 GLU 237 HG3 -0.11 -0.06 0.10 -0.04 2.34 2.23 3hj3B1 PHE 238 H -0.25 0.55 -0.37 -0.55 8.34 7.71 3hj3B1 PHE 238 HA -0.13 0.01 0.36 -0.75 4.62 4.11 3hj3B1 PHE 238 HB2 -0.16 0.27 0.02 -0.04 3.15 3.24 3hj3B1 PHE 238 HB3 -0.14 -0.00 -0.00 -0.04 3.06 2.88 3hj3B1 PHE 238 HD2 -0.19 0.03 -0.11 -0.04 7.28 6.97 3hj3B1 PHE 238 HE2 -0.19 0.02 -0.07 -0.04 7.38 7.10 3hj3B1 PHE 238 HZ -0.16 0.02 -0.06 -0.04 7.32 7.08 3hj3B1 GLN 239 H 0.03 0.44 -0.20 -0.55 8.47 8.19 3hj3B1 GLN 239 HA -0.01 0.08 0.51 -0.75 4.36 4.18 3hj3B1 GLN 239 HB2 -0.43 0.13 0.22 -0.04 2.15 2.02 3hj3B1 GLN 239 HB3 -0.21 -0.13 0.21 -0.04 2.02 1.85 3hj3B1 GLN 239 HG2 -0.05 -0.03 0.13 -0.04 2.40 2.42 3hj3B1 GLN 239 HG3 -0.12 0.23 0.26 -0.04 2.39 2.72 3hj3B1 GLN 239 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 3hj3B1 GLN 239 HE22 -0.04 0.09 -0.01 -0.04 7.69 7.69 3hj3B1 TYR 240 H 0.27 0.26 -0.18 -0.55 8.29 8.09 3hj3B1 TYR 240 HA 0.10 0.04 0.53 -0.75 4.56 4.48 3hj3B1 TYR 240 HB2 0.29 -0.04 0.04 -0.04 3.06 3.31 3hj3B1 TYR 240 HB3 0.14 0.15 0.14 -0.04 2.98 3.37 3hj3B1 TYR 240 HD2 0.05 0.01 -0.09 -0.04 7.15 7.08 3hj3B1 TYR 240 HE2 0.02 0.03 -0.07 -0.04 6.85 6.78 3hj3B1 LEU 241 H 0.09 0.41 -0.01 -0.55 8.37 8.31 3hj3B1 LEU 241 HA -0.24 0.02 0.35 -0.75 4.35 3.73 3hj3B1 LEU 241 HB2 0.06 0.02 0.14 -0.04 1.64 1.82 3hj3B1 LEU 241 HB3 -0.03 0.04 0.05 -0.04 1.64 1.65 3hj3B1 LEU 241 HG 0.10 0.07 0.07 -0.04 1.64 1.83 3hj3B1 LEU 241 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.56 3hj3B1 LEU 241 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 3hj3B1 ASP 242 H 0.02 0.79 -0.03 -0.55 8.40 8.63 3hj3B1 ASP 242 HA 0.02 0.03 0.43 -0.75 4.63 4.35 3hj3B1 ASP 242 HB2 0.02 0.10 0.10 -0.04 2.71 2.90 3hj3B1 ASP 242 HB3 0.06 -0.02 0.02 -0.04 2.70 2.72 3hj3B1 LEU 243 H -0.07 0.36 -0.38 -0.55 8.37 7.73 3hj3B1 LEU 243 HA -0.04 0.07 0.51 -0.75 4.35 4.12 3hj3B1 LEU 243 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 3hj3B1 LEU 243 HB3 -0.12 0.13 0.12 -0.04 1.64 1.74 3hj3B1 LEU 243 HG -0.08 -0.06 -0.28 -0.04 1.64 1.18 3hj3B1 LEU 243 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3hj3B1 LEU 243 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 3hj3B1 LEU 244 H -0.24 0.46 -0.25 -0.55 8.37 7.80 3hj3B1 LEU 244 HA -0.16 -0.09 0.29 -0.75 4.35 3.64 3hj3B1 LEU 244 HB2 -0.40 0.17 0.22 -0.04 1.64 1.59 3hj3B1 LEU 244 HB3 -0.16 0.12 0.07 -0.04 1.64 1.63 3hj3B1 LEU 244 HG -0.12 -0.05 -0.05 -0.04 1.64 1.38 3hj3B1 LEU 244 HD13 -0.31 -0.03 -0.11 -0.04 0.93 0.44 3hj3B1 LEU 244 HD23 -0.30 0.01 -0.06 -0.04 0.89 0.50 3hj3B1 SER 245 H -0.08 0.55 -0.05 -0.55 8.46 8.33 3hj3B1 SER 245 HA -0.06 0.02 0.35 -0.75 4.49 4.05 3hj3B1 SER 245 HB2 -0.01 -0.09 -0.06 -0.04 3.95 3.75 3hj3B1 SER 245 HB3 0.01 0.26 0.14 -0.04 3.93 4.30 3hj3B1 ARG 246 H -0.07 0.30 -0.85 -0.55 8.46 7.28 3hj3B1 ARG 246 HA -0.11 0.12 0.43 -0.75 4.34 4.03 3hj3B1 ARG 246 HB2 -0.05 0.15 0.25 -0.04 1.90 2.21 3hj3B1 ARG 246 HB3 -0.04 -0.07 -0.01 -0.04 1.80 1.64 3hj3B1 ARG 246 HG2 -0.13 -0.01 0.01 -0.04 1.67 1.50 3hj3B1 ARG 246 HG3 -0.07 0.34 0.05 -0.04 1.67 1.95 3hj3B1 ARG 246 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 3hj3B1 ARG 246 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 3hj3B1 VAL 247 H -0.05 0.47 0.05 -0.55 8.24 8.16 3hj3B1 VAL 247 HA -0.02 0.10 0.60 -0.75 4.13 4.06 3hj3B1 VAL 247 HB 0.02 -0.03 -0.01 -0.04 2.12 2.07 3hj3B1 VAL 247 HG13 -0.03 0.07 -0.02 -0.04 0.97 0.94 3hj3B1 VAL 247 HG23 -0.00 0.00 -0.22 -0.04 0.95 0.69 3hj3B1 LEU 248 H -0.07 0.44 -0.28 -0.55 8.37 7.92 3hj3B1 LEU 248 HA -0.14 -0.00 0.46 -0.75 4.35 3.91 3hj3B1 LEU 248 HB2 -0.07 0.18 0.11 -0.04 1.64 1.82 3hj3B1 LEU 248 HB3 -0.08 0.06 -0.08 -0.04 1.64 1.51 3hj3B1 LEU 248 HG -0.09 -0.01 0.01 -0.04 1.64 1.50 3hj3B1 LEU 248 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.72 3hj3B1 LEU 248 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.71 3hj3B1 GLU 249 H -0.07 0.13 -0.64 -0.55 8.60 7.47 3hj3B1 GLU 249 HA -0.07 0.08 0.68 -0.75 4.29 4.23 3hj3B1 GLU 249 HB2 -0.10 -0.07 0.04 -0.04 2.09 1.91 3hj3B1 GLU 249 HB3 -0.10 0.14 0.10 -0.04 1.99 2.10 3hj3B1 GLU 249 HG2 -0.10 0.08 -0.60 -0.04 2.34 1.68 3hj3B1 GLU 249 HG3 -0.05 0.01 -0.30 -0.04 2.34 1.96 3hj3B1 ASN 250 H -0.05 0.27 -0.01 -0.55 8.53 8.20 3hj3B1 ASN 250 HA -0.02 0.20 0.98 -0.75 4.76 5.17 3hj3B1 ASN 250 HB2 -0.06 -0.00 0.06 -0.04 2.88 2.84 3hj3B1 ASN 250 HB3 -0.06 0.02 0.17 -0.04 2.79 2.88 3hj3B1 ASN 250 HD21 -0.05 0.39 -0.04 -0.04 7.03 7.29 3hj3B1 ASN 250 HD22 -0.06 0.26 0.10 -0.04 7.74 8.00 3hj3B1 GLY 251 H -0.00 0.45 -0.07 -0.55 8.43 8.27 3hj3B1 GLY 251 HA2 0.06 0.02 0.10 -0.51 4.01 3.68 3hj3B1 GLY 251 HA3 0.12 0.00 0.21 -0.51 4.01 3.84 3hj3B1 ALA 252 H 0.07 0.62 0.41 -0.55 8.40 8.95 3hj3B1 ALA 252 HA 0.12 0.10 0.76 -0.75 4.34 4.57 3hj3B1 ALA 252 HB3 0.03 0.02 0.19 -0.04 1.41 1.60 3hj3B1 TYR 253 H 0.18 0.10 0.21 -0.55 8.29 8.23 3hj3B1 TYR 253 HA -0.46 0.18 0.60 -0.75 4.56 4.13 3hj3B1 TYR 253 HB2 -0.09 0.03 0.15 -0.04 3.06 3.11 3hj3B1 TYR 253 HB3 -0.09 -0.03 0.14 -0.04 2.98 2.96 3hj3B1 TYR 253 HD2 -0.69 0.02 -0.09 -0.04 7.15 6.34 3hj3B1 TYR 253 HE2 -0.15 -0.04 -0.06 -0.04 6.85 6.56 3hj3B1 ARG 254 H -0.80 0.50 0.37 -0.55 8.46 7.98 3hj3B1 ARG 254 HA -0.22 0.01 0.43 -0.75 4.34 3.80 3hj3B1 ARG 254 HB2 -0.18 0.05 -0.03 -0.04 1.90 1.70 3hj3B1 ARG 254 HB3 -0.12 0.06 0.16 -0.04 1.80 1.86 3hj3B1 ARG 254 HG2 -0.15 0.20 -0.57 -0.04 1.67 1.10 3hj3B1 ARG 254 HG3 -0.23 -0.09 -0.05 -0.04 1.67 1.25 3hj3B1 ARG 254 HD2 -0.09 -0.06 -0.11 -0.04 3.22 2.92 3hj3B1 ARG 254 HD3 -0.13 -0.04 -0.08 -0.04 3.22 2.94 3hj3B1 GLU 255 H -0.16 0.12 0.13 -0.55 8.60 8.14 3hj3B1 GLU 255 HA -0.20 0.03 0.66 -0.75 4.29 4.03 3hj3B1 GLU 255 HB2 -0.06 0.10 0.07 -0.04 2.09 2.16 3hj3B1 GLU 255 HB3 -0.06 -0.04 0.11 -0.04 1.99 1.96 3hj3B1 GLU 255 HG2 -0.05 0.04 -0.16 -0.04 2.34 2.12 3hj3B1 GLU 255 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.27 3hj3B1 ASN 256 H -0.07 0.34 0.06 -0.55 8.53 8.31 3hj3B1 ASN 256 HA -0.06 0.15 0.62 -0.75 4.76 4.72 3hj3B1 ASN 256 HB2 -0.04 -0.18 0.15 -0.04 2.88 2.77 3hj3B1 ASN 256 HB3 -0.11 0.10 -0.09 -0.04 2.79 2.64 3hj3B1 ASN 256 HD21 0.21 0.02 -0.02 -0.04 7.03 7.19 3hj3B1 ASN 256 HD22 0.04 -0.21 -0.06 -0.04 7.74 7.47 3hj3B1 ARG 257 H -0.01 0.11 0.10 -0.55 8.46 8.11 3hj3B1 ARG 257 HA 0.01 0.05 0.31 -0.75 4.34 3.96 3hj3B1 ARG 257 HB2 0.05 0.05 -0.02 -0.04 1.90 1.93 3hj3B1 ARG 257 HB3 0.03 0.03 0.10 -0.04 1.80 1.92 3hj3B1 ARG 257 HG2 0.02 -0.01 0.10 -0.04 1.67 1.74 3hj3B1 ARG 257 HG3 0.04 -0.08 0.04 -0.04 1.67 1.62 3hj3B1 ARG 257 HD2 0.06 0.04 0.02 -0.04 3.22 3.29 3hj3B1 ARG 257 HD3 0.07 -0.02 0.00 -0.04 3.22 3.23 3hj3B1 THR 258 H 0.02 -0.01 -0.29 -0.55 8.28 7.45 3hj3B1 THR 258 HA -0.00 0.16 0.76 -0.75 4.39 4.54 3hj3B1 THR 258 HB -0.07 -0.08 0.03 -0.04 4.32 4.16 3hj3B1 THR 258 HG23 -0.02 0.05 -0.09 -0.04 1.22 1.11 3hj3B1 GLY 259 H -0.02 0.12 0.12 -0.55 8.43 8.11 3hj3B1 GLY 259 HA2 -0.01 0.12 0.45 -0.51 4.01 4.06 3hj3B1 GLY 259 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 3hj3B1 ILE 260 H -0.04 -0.06 -0.50 -0.55 8.25 7.11 3hj3B1 ILE 260 HA -0.00 0.06 0.52 -0.75 4.18 4.00 3hj3B1 ILE 260 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 3hj3B1 ILE 260 HG12 -0.11 -0.00 -0.03 -0.04 1.49 1.31 3hj3B1 ILE 260 HG13 -0.04 0.04 -0.07 -0.04 1.21 1.09 3hj3B1 ILE 260 HG23 0.02 0.05 -0.02 -0.04 0.93 0.95 3hj3B1 ILE 260 HD13 -0.12 -0.03 0.01 -0.04 0.88 0.70 3hj3B1 SER 261 H -0.03 0.08 0.23 -0.55 8.46 8.19 3hj3B1 SER 261 HA -0.20 0.18 0.65 -0.75 4.49 4.36 3hj3B1 SER 261 HB2 -0.22 -0.09 0.09 -0.04 3.95 3.69 3hj3B1 SER 261 HB3 -0.95 0.08 -0.01 -0.04 3.93 3.00 3hj3B1 THR 262 H -0.46 0.74 0.38 -0.55 8.28 8.39 3hj3B1 THR 262 HA -0.16 0.12 1.07 -0.75 4.39 4.66 3hj3B1 THR 262 HB -0.22 0.00 -0.11 -0.04 4.32 3.94 3hj3B1 THR 262 HG23 -0.58 -0.03 -0.27 -0.04 1.22 0.30 3hj3B1 TYR 263 H 0.13 0.52 0.29 -0.55 8.29 8.67 3hj3B1 TYR 263 HA -0.01 0.38 0.62 -0.75 4.56 4.80 3hj3B1 TYR 263 HB2 0.02 -0.13 0.10 -0.04 3.06 3.01 3hj3B1 TYR 263 HB3 0.03 0.14 -0.11 -0.04 2.98 2.99 3hj3B1 TYR 263 HD2 0.08 0.15 -0.20 -0.04 7.15 7.14 3hj3B1 TYR 263 HE2 0.14 -0.04 -0.05 -0.04 6.85 6.86 3hj3B1 SER 264 H 0.08 0.45 0.20 -0.55 8.46 8.63 3hj3B1 SER 264 HA 0.09 0.26 1.03 -0.75 4.49 5.12 3hj3B1 SER 264 HB2 0.05 -0.07 -0.19 -0.04 3.95 3.70 3hj3B1 SER 264 HB3 -0.04 0.05 -0.10 -0.04 3.93 3.79 3hj3B1 ILE 265 H 0.06 0.52 0.36 -0.55 8.25 8.64 3hj3B1 ILE 265 HA 0.06 0.18 0.39 -0.75 4.18 4.06 3hj3B1 ILE 265 HB -0.01 0.00 0.17 -0.04 1.89 2.01 3hj3B1 ILE 265 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 3hj3B1 ILE 265 HG13 0.02 -0.03 -0.31 -0.04 1.21 0.85 3hj3B1 ILE 265 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 3hj3B1 ILE 265 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 3hj3B1 PHE 266 H 0.13 0.28 0.16 -0.55 8.34 8.36 3hj3B1 PHE 266 HA 0.02 0.43 1.15 -0.75 4.62 5.46 3hj3B1 PHE 266 HB2 0.01 -0.05 -0.16 -0.04 3.15 2.91 3hj3B1 PHE 266 HB3 0.02 -0.00 0.12 -0.04 3.06 3.15 3hj3B1 PHE 266 HD2 0.03 0.05 -0.21 -0.04 7.28 7.11 3hj3B1 PHE 266 HE2 0.04 -0.07 -0.06 -0.04 7.38 7.25 3hj3B1 PHE 266 HZ 0.04 -0.04 -0.02 -0.04 7.32 7.26 3hj3B1 GLY 267 H -0.37 0.50 0.33 -0.55 8.43 8.35 3hj3B1 GLY 267 HA2 -0.30 0.06 0.57 -0.51 4.01 3.84 3hj3B1 GLY 267 HA3 -0.26 0.03 0.63 -0.51 4.01 3.91 3hj3B1 GLN 268 H -0.05 0.42 0.39 -0.55 8.47 8.68 3hj3B1 GLN 268 HA 0.02 0.16 0.76 -0.75 4.36 4.54 3hj3B1 GLN 268 HB2 -0.02 -0.11 -0.14 -0.04 2.15 1.84 3hj3B1 GLN 268 HB3 0.00 0.01 0.01 -0.04 2.02 1.99 3hj3B1 GLN 268 HG2 0.01 0.10 -0.71 -0.04 2.40 1.75 3hj3B1 GLN 268 HG3 -0.00 -0.07 -0.20 -0.04 2.39 2.07 3hj3B1 GLN 268 HE21 0.15 -0.02 0.02 -0.04 6.97 7.08 3hj3B1 GLN 268 HE22 0.10 0.09 -0.03 -0.04 7.69 7.80 3hj3B1 MET 269 H 0.03 0.32 0.24 -0.55 8.47 8.51 3hj3B1 MET 269 HA 0.00 0.36 1.17 -0.75 4.52 5.30 3hj3B1 MET 269 HB2 0.08 -0.01 0.01 -0.04 2.15 2.19 3hj3B1 MET 269 HB3 0.27 -0.03 -0.35 -0.04 2.03 1.88 3hj3B1 MET 269 HG2 0.09 0.01 -0.08 -0.04 2.63 2.61 3hj3B1 MET 269 HG3 0.03 0.01 -0.31 -0.04 2.56 2.25 3hj3B1 MET 269 HE3 0.06 0.00 -0.09 -0.04 2.10 2.04 3hj3B1 MET 270 H -0.14 0.44 0.36 -0.55 8.47 8.58 3hj3B1 MET 270 HA -0.12 0.14 0.75 -0.75 4.52 4.54 3hj3B1 MET 270 HB2 0.09 -0.07 0.01 -0.04 2.15 2.14 3hj3B1 MET 270 HB3 -0.27 0.03 -0.03 -0.04 2.03 1.73 3hj3B1 MET 270 HG2 0.01 0.24 -0.19 -0.04 2.63 2.65 3hj3B1 MET 270 HG3 0.03 -0.07 -0.39 -0.04 2.56 2.08 3hj3B1 MET 270 HE3 0.18 -0.02 -0.14 -0.04 2.10 2.08 3hj3B1 ARG 271 H -0.23 0.19 0.21 -0.55 8.46 8.08 3hj3B1 ARG 271 HA -0.17 0.28 1.09 -0.75 4.34 4.79 3hj3B1 ARG 271 HB2 -0.01 0.00 0.09 -0.04 1.90 1.94 3hj3B1 ARG 271 HB3 -0.13 -0.02 0.00 -0.04 1.80 1.61 3hj3B1 ARG 271 HG2 -0.10 0.00 -0.07 -0.04 1.67 1.46 3hj3B1 ARG 271 HG3 -0.02 0.02 -0.06 -0.04 1.67 1.56 3hj3B1 ARG 271 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 3hj3B1 ARG 271 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.02 3hj3B1 PHE 272 H -0.10 0.44 0.28 -0.55 8.34 8.41 3hj3B1 PHE 272 HA -0.22 0.03 0.73 -0.75 4.62 4.41 3hj3B1 PHE 272 HB2 -0.17 -0.00 0.09 -0.04 3.15 3.02 3hj3B1 PHE 272 HB3 -0.21 0.07 0.02 -0.04 3.06 2.90 3hj3B1 PHE 272 HD2 0.00 -0.01 -0.17 -0.04 7.28 7.07 3hj3B1 PHE 272 HE2 0.08 -0.05 -0.15 -0.04 7.38 7.22 3hj3B1 PHE 272 HZ 0.10 -0.06 -0.09 -0.04 7.32 7.23 3hj3B1 ASP 273 H -0.66 0.08 0.17 -0.55 8.40 7.44 3hj3B1 ASP 273 HA -0.22 0.11 0.82 -0.75 4.63 4.57 3hj3B1 ASP 273 HB2 -0.40 0.04 0.15 -0.04 2.71 2.46 3hj3B1 ASP 273 HB3 -0.19 -0.02 0.15 -0.04 2.70 2.60 3hj3B1 MET 274 H -0.07 0.31 0.38 -0.55 8.47 8.54 3hj3B1 MET 274 HA -0.07 0.39 0.92 -0.75 4.52 5.00 3hj3B1 MET 274 HB2 -0.01 0.13 -0.13 -0.04 2.15 2.10 3hj3B1 MET 274 HB3 -0.00 -0.01 0.12 -0.04 2.03 2.10 3hj3B1 MET 274 HG2 -0.12 0.06 -0.06 -0.04 2.63 2.47 3hj3B1 MET 274 HG3 -0.07 -0.06 -0.38 -0.04 2.56 2.01 3hj3B1 MET 274 HE3 0.03 -0.02 -0.32 -0.04 2.10 1.74 3hj3B1 ARG 275 H -0.04 -0.10 0.22 -0.55 8.46 7.99 3hj3B1 ARG 275 HA 0.01 0.29 0.70 -0.75 4.34 4.59 3hj3B1 ARG 275 HB2 0.00 -0.11 0.11 -0.04 1.90 1.86 3hj3B1 ARG 275 HB3 0.03 0.01 0.09 -0.04 1.80 1.88 3hj3B1 ARG 275 HG2 0.02 0.49 0.25 -0.04 1.67 2.39 3hj3B1 ARG 275 HG3 -0.01 -0.11 0.16 -0.04 1.67 1.68 3hj3B1 ARG 275 HD2 0.02 -0.06 0.04 -0.04 3.22 3.18 3hj3B1 ARG 275 HD3 0.03 0.03 0.05 -0.04 3.22 3.29 3hj3B1 GLU 276 H -0.03 -0.03 -0.16 -0.55 8.60 7.84 3hj3B1 GLU 276 HA 0.01 0.23 0.90 -0.75 4.29 4.68 3hj3B1 GLU 276 HB2 -0.09 0.05 0.04 -0.04 2.09 2.04 3hj3B1 GLU 276 HB3 -0.03 -0.11 0.12 -0.04 1.99 1.93 3hj3B1 GLU 276 HG2 0.05 -0.01 -0.40 -0.04 2.34 1.93 3hj3B1 GLU 276 HG3 0.08 -0.01 -0.02 -0.04 2.34 2.35 3hj3B1 SER 277 H -0.02 0.13 -0.21 -0.55 8.46 7.81 3hj3B1 SER 277 HA 0.02 0.12 0.28 -0.75 4.49 4.16 3hj3B1 SER 277 HB2 0.11 0.17 0.01 -0.04 3.95 4.20 3hj3B1 SER 277 HB3 0.01 0.13 -0.54 -0.04 3.93 3.49 3hj3B1 PHE 278 H 0.06 0.72 0.17 -0.55 8.34 8.73 3hj3B1 PHE 278 HA -0.22 0.23 0.92 -0.75 4.62 4.80 3hj3B1 PHE 278 HB2 -0.17 -0.02 -0.13 -0.04 3.15 2.80 3hj3B1 PHE 278 HB3 -0.17 0.04 -0.15 -0.04 3.06 2.74 3hj3B1 PHE 278 HD2 -0.21 0.04 -0.12 -0.04 7.28 6.95 3hj3B1 PHE 278 HE2 -0.17 -0.07 -0.17 -0.04 7.38 6.93 3hj3B1 PHE 278 HZ -0.13 0.04 -0.04 -0.04 7.32 7.14 3hj3B1 PRO 279 HA -2.14 0.06 0.20 -0.51 4.44 2.05 3hj3B1 PRO 279 HB2 -1.07 -0.04 0.10 -0.04 2.28 1.23 3hj3B1 PRO 279 HB3 -0.57 0.03 0.02 -0.04 2.02 1.47 3hj3B1 PRO 279 HG2 -0.89 0.01 -0.09 -0.04 2.03 1.02 3hj3B1 PRO 279 HG3 -0.50 0.05 -0.00 -0.04 2.03 1.53 3hj3B1 PRO 279 HD2 -1.03 0.07 0.12 -0.04 3.68 2.80 3hj3B1 PRO 279 HD3 -0.42 0.33 0.16 -0.04 3.65 3.69 3hj3B1 LEU 280 H -0.65 0.75 0.17 -0.55 8.37 8.10 3hj3B1 LEU 280 HA -0.36 0.01 0.68 -0.75 4.35 3.93 3hj3B1 LEU 280 HB2 -0.13 -0.04 -0.09 -0.04 1.64 1.34 3hj3B1 LEU 280 HB3 -0.12 0.08 0.10 -0.04 1.64 1.65 3hj3B1 LEU 280 HG -0.17 0.18 -0.12 -0.04 1.64 1.48 3hj3B1 LEU 280 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 3hj3B1 LEU 280 HD23 -1.12 -0.01 -0.01 -0.04 0.89 -0.29 3hj3B1 LEU 281 H -0.10 0.09 0.13 -0.55 8.37 7.94 3hj3B1 LEU 281 HA 0.24 -0.03 0.31 -0.75 4.35 4.12 3hj3B1 LEU 281 HB2 -0.01 0.05 0.10 -0.04 1.64 1.73 3hj3B1 LEU 281 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 3hj3B1 LEU 281 HG -0.26 -0.01 0.11 -0.04 1.64 1.43 3hj3B1 LEU 281 HD13 -0.68 0.01 -0.02 -0.04 0.93 0.20 3hj3B1 LEU 281 HD23 -0.12 0.00 -0.01 -0.04 0.89 0.73 3hj3B1 THR 282 H 0.13 0.07 0.22 -0.55 8.28 8.15 3hj3B1 THR 282 HA 0.22 0.21 0.82 -0.75 4.39 4.88 3hj3B1 THR 282 HB 0.09 0.13 0.08 -0.04 4.32 4.58 3hj3B1 THR 282 HG23 0.21 0.07 -0.11 -0.04 1.22 1.35 3hj3B1 THR 283 H 0.06 0.01 0.00 -0.55 8.28 7.80 3hj3B1 THR 283 HA 0.10 0.19 0.40 -0.75 4.39 4.33 3hj3B1 THR 283 HB -0.13 0.15 0.15 -0.04 4.32 4.45 3hj3B1 THR 283 HG23 -0.12 0.00 -0.14 -0.04 1.22 0.92 3hj3B1 LYS 284 H 0.12 0.21 -0.75 -0.55 8.42 7.44 3hj3B1 LYS 284 HA 0.10 0.23 0.21 -0.75 4.32 4.11 3hj3B1 LYS 284 HB2 0.05 0.00 0.06 -0.04 1.87 1.94 3hj3B1 LYS 284 HB3 0.05 0.02 -0.33 -0.04 1.79 1.48 3hj3B1 LYS 284 HG2 0.05 -0.11 -0.22 -0.04 1.46 1.14 3hj3B1 LYS 284 HG3 0.07 0.16 -0.63 -0.04 1.46 1.02 3hj3B1 LYS 284 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 3hj3B1 LYS 284 HD3 0.05 0.01 -0.08 -0.04 1.68 1.61 3hj3B1 LYS 284 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.82 3hj3B1 LYS 284 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.89 3hj3B1 LYS 285 H 0.09 0.31 -0.27 -0.55 8.42 7.99 3hj3B1 LYS 285 HA 0.16 0.08 0.48 -0.75 4.32 4.28 3hj3B1 LYS 285 HB2 0.05 0.18 0.04 -0.04 1.87 2.09 3hj3B1 LYS 285 HB3 0.08 -0.17 0.10 -0.04 1.79 1.76 3hj3B1 LYS 285 HG2 0.11 -0.10 -0.27 -0.04 1.46 1.16 3hj3B1 LYS 285 HG3 0.21 0.02 0.01 -0.04 1.46 1.66 3hj3B1 LYS 285 HD2 0.11 0.03 -0.01 -0.04 1.69 1.77 3hj3B1 LYS 285 HD3 0.04 0.06 -0.02 -0.04 1.68 1.72 3hj3B1 LYS 285 HE2 0.06 -0.07 -0.03 -0.04 2.99 2.91 3hj3B1 LYS 285 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 3hj3B1 VAL 286 H 0.31 0.20 0.21 -0.55 8.24 8.41 3hj3B1 VAL 286 HA 0.10 0.18 0.80 -0.75 4.13 4.45 3hj3B1 VAL 286 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 3hj3B1 VAL 286 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.67 3hj3B1 VAL 286 HG23 0.06 0.09 -0.06 -0.04 0.95 1.00 3hj3B1 ALA 287 H 0.13 0.20 0.08 -0.55 8.40 8.26 3hj3B1 ALA 287 HA 0.02 0.10 0.39 -0.75 4.34 4.09 3hj3B1 ALA 287 HB3 0.16 0.01 0.16 -0.04 1.41 1.69 3hj3B1 ILE 288 H -0.03 0.65 0.40 -0.55 8.25 8.71 3hj3B1 ILE 288 HA -0.17 0.05 0.17 -0.75 4.18 3.48 3hj3B1 ILE 288 HB -0.07 0.10 0.10 -0.04 1.89 1.98 3hj3B1 ILE 288 HG12 0.09 0.08 -0.04 -0.04 1.49 1.58 3hj3B1 ILE 288 HG13 0.30 -0.04 -0.21 -0.04 1.21 1.21 3hj3B1 ILE 288 HG23 0.13 0.03 0.09 -0.04 0.93 1.13 3hj3B1 ILE 288 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 3hj3B1 ARG 289 H -0.28 0.13 -0.16 -0.55 8.46 7.60 3hj3B1 ARG 289 HA -1.66 0.12 0.42 -0.75 4.34 2.46 3hj3B1 ARG 289 HB2 -0.59 0.03 0.12 -0.04 1.90 1.42 3hj3B1 ARG 289 HB3 -0.50 0.03 0.03 -0.04 1.80 1.32 3hj3B1 ARG 289 HG2 -1.36 -0.04 0.02 -0.04 1.67 0.24 3hj3B1 ARG 289 HG3 -3.21 0.03 0.05 -0.04 1.67 -1.50 3hj3B1 ARG 289 HD2 -0.55 0.01 0.01 -0.04 3.22 2.65 3hj3B1 ARG 289 HD3 -0.34 0.00 0.02 -0.04 3.22 2.86 3hj3B1 SER 290 H -0.22 0.14 -0.14 -0.55 8.46 7.69 3hj3B1 SER 290 HA -0.17 0.07 0.32 -0.75 4.49 3.96 3hj3B1 SER 290 HB2 0.11 0.15 0.08 -0.04 3.95 4.25 3hj3B1 SER 290 HB3 0.08 -0.09 0.05 -0.04 3.93 3.94 3hj3B1 ILE 291 H -0.27 0.32 -0.56 -0.55 8.25 7.19 3hj3B1 ILE 291 HA -0.20 0.01 0.43 -0.75 4.18 3.66 3hj3B1 ILE 291 HB -0.26 0.23 0.10 -0.04 1.89 1.91 3hj3B1 ILE 291 HG12 -2.19 -0.06 -0.02 -0.04 1.49 -0.82 3hj3B1 ILE 291 HG13 -1.20 0.16 -0.07 -0.04 1.21 0.07 3hj3B1 ILE 291 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.54 3hj3B1 ILE 291 HD13 -0.65 -0.01 -0.15 -0.04 0.88 0.02 3hj3B1 PHE 292 H -0.03 0.49 -0.01 -0.55 8.34 8.24 3hj3B1 PHE 292 HA -0.01 0.04 0.28 -0.75 4.62 4.17 3hj3B1 PHE 292 HB2 0.18 0.04 0.08 -0.04 3.15 3.40 3hj3B1 PHE 292 HB3 -0.09 0.08 0.20 -0.04 3.06 3.21 3hj3B1 PHE 292 HD2 0.10 0.04 -0.16 -0.04 7.28 7.22 3hj3B1 PHE 292 HE2 0.12 -0.04 -0.16 -0.04 7.38 7.26 3hj3B1 PHE 292 HZ 0.21 -0.03 -0.64 -0.04 7.32 6.82 3hj3B1 GLU 293 H -0.06 0.58 -0.18 -0.55 8.60 8.39 3hj3B1 GLU 293 HA -0.10 0.04 0.35 -0.75 4.29 3.82 3hj3B1 GLU 293 HB2 -0.14 0.13 0.06 -0.04 2.09 2.10 3hj3B1 GLU 293 HB3 -0.18 -0.00 -0.01 -0.04 1.99 1.76 3hj3B1 GLU 293 HG2 -0.13 0.08 -0.01 -0.04 2.34 2.23 3hj3B1 GLU 293 HG3 -0.11 -0.03 0.01 -0.04 2.34 2.17 3hj3B1 GLU 294 H -0.14 0.47 -0.19 -0.55 8.60 8.19 3hj3B1 GLU 294 HA -0.30 0.01 0.50 -0.75 4.29 3.75 3hj3B1 GLU 294 HB2 -0.05 -0.03 0.10 -0.04 2.09 2.07 3hj3B1 GLU 294 HB3 -0.06 0.12 0.14 -0.04 1.99 2.14 3hj3B1 GLU 294 HG2 -1.20 -0.01 -0.24 -0.04 2.34 0.86 3hj3B1 GLU 294 HG3 -0.14 -0.05 -0.03 -0.04 2.34 2.08 3hj3B1 LEU 295 H -0.19 0.55 -0.23 -0.55 8.37 7.96 3hj3B1 LEU 295 HA 0.02 -0.02 0.22 -0.75 4.35 3.81 3hj3B1 LEU 295 HB2 -0.06 0.11 0.11 -0.04 1.64 1.76 3hj3B1 LEU 295 HB3 -0.21 0.10 0.11 -0.04 1.64 1.60 3hj3B1 LEU 295 HG -0.00 0.05 0.01 -0.04 1.64 1.65 3hj3B1 LEU 295 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 3hj3B1 LEU 295 HD23 0.26 -0.03 -0.00 -0.04 0.89 1.07 3hj3B1 ILE 296 H -0.31 0.50 -0.17 -0.55 8.25 7.73 3hj3B1 ILE 296 HA -0.05 0.05 0.48 -0.75 4.18 3.91 3hj3B1 ILE 296 HB -0.56 0.03 0.02 -0.04 1.89 1.34 3hj3B1 ILE 296 HG12 0.02 0.07 -0.09 -0.04 1.49 1.46 3hj3B1 ILE 296 HG13 0.01 -0.14 0.08 -0.04 1.21 1.13 3hj3B1 ILE 296 HG23 -0.13 0.04 -0.11 -0.04 0.93 0.69 3hj3B1 ILE 296 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.84 3hj3B1 TRP 297 H 0.04 0.47 -0.09 -0.55 7.97 7.84 3hj3B1 TRP 297 HA -0.11 0.01 0.61 -0.75 4.62 4.38 3hj3B1 TRP 297 HB2 -0.28 0.26 0.22 -0.04 3.23 3.39 3hj3B1 TRP 297 HB3 -0.55 0.38 0.10 -0.04 3.23 3.11 3hj3B1 TRP 297 HD1 -0.09 -0.01 -0.00 -0.04 7.22 7.08 3hj3B1 TRP 297 HE1 -0.25 0.01 -0.14 -0.04 10.20 9.78 3hj3B1 TRP 297 HE3 -0.98 0.07 -0.05 -0.04 7.59 6.58 3hj3B1 TRP 297 HZ2 -0.28 -0.10 -0.83 -0.04 7.44 6.19 3hj3B1 TRP 297 HZ3 -1.38 -0.06 -0.06 -0.04 7.13 5.59 3hj3B1 TRP 297 HH2 -0.79 -0.01 -0.09 -0.04 7.19 6.25 3hj3B1 PHE 298 H -0.10 0.43 -0.42 -0.55 8.34 7.70 3hj3B1 PHE 298 HA -0.64 -0.03 0.46 -0.75 4.62 3.66 3hj3B1 PHE 298 HB2 -0.38 0.41 0.19 -0.04 3.15 3.33 3hj3B1 PHE 298 HB3 -1.45 -0.05 -0.12 -0.04 3.06 1.40 3hj3B1 PHE 298 HD2 -0.41 -0.01 -0.04 -0.04 7.28 6.78 3hj3B1 PHE 298 HE2 -0.01 -0.05 -0.07 -0.04 7.38 7.21 3hj3B1 PHE 298 HZ 0.28 -0.04 -0.06 -0.04 7.32 7.47 3hj3B1 ILE 299 H 0.08 0.42 0.07 -0.55 8.25 8.28 3hj3B1 ILE 299 HA 0.33 0.03 0.38 -0.75 4.18 4.15 3hj3B1 ILE 299 HB 0.08 0.06 0.15 -0.04 1.89 2.14 3hj3B1 ILE 299 HG12 0.35 -0.05 -0.01 -0.04 1.49 1.74 3hj3B1 ILE 299 HG13 0.27 0.26 0.11 -0.04 1.21 1.81 3hj3B1 ILE 299 HG23 0.12 0.00 -0.22 -0.04 0.93 0.80 3hj3B1 ILE 299 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.78 3hj3B1 LYS 300 H 0.01 0.55 -0.23 -0.55 8.42 8.20 3hj3B1 LYS 300 HA 0.04 0.05 0.50 -0.75 4.32 4.15 3hj3B1 LYS 300 HB2 0.02 0.00 0.09 -0.04 1.87 1.95 3hj3B1 LYS 300 HB3 0.05 -0.06 0.08 -0.04 1.79 1.82 3hj3B1 LYS 300 HG2 0.06 -0.07 0.03 -0.04 1.46 1.44 3hj3B1 LYS 300 HG3 0.07 0.10 0.03 -0.04 1.46 1.62 3hj3B1 LYS 300 HD2 0.09 -0.07 0.02 -0.04 1.69 1.68 3hj3B1 LYS 300 HD3 0.06 -0.05 0.03 -0.04 1.68 1.68 3hj3B1 LYS 300 HE2 0.07 -0.07 0.01 -0.04 2.99 2.96 3hj3B1 LYS 300 HE3 0.07 0.31 0.07 -0.04 2.99 3.40 3hj3B1 GLY 301 H -0.11 0.19 -0.72 -0.55 8.43 7.25 3hj3B1 GLY 301 HA2 -0.15 0.12 0.11 -0.51 4.01 3.57 3hj3B1 GLY 301 HA3 -0.06 0.08 0.36 -0.51 4.01 3.88 3hj3B1 ASP 302 H -0.39 0.46 0.02 -0.55 8.40 7.95 3hj3B1 ASP 302 HA -0.18 0.09 0.41 -0.75 4.63 4.19 3hj3B1 ASP 302 HB2 -0.10 0.06 -0.08 -0.04 2.71 2.55 3hj3B1 ASP 302 HB3 -0.50 0.10 0.10 -0.04 2.70 2.36 3hj3B1 THR 303 H -0.19 0.16 0.20 -0.55 8.28 7.90 3hj3B1 THR 303 HA -0.66 0.20 0.82 -0.75 4.39 4.00 3hj3B1 THR 303 HB -0.16 -0.06 0.18 -0.04 4.32 4.24 3hj3B1 THR 303 HG23 -0.20 0.01 -0.13 -0.04 1.22 0.85 3hj3B1 ASN 304 H -0.12 0.09 0.07 -0.55 8.53 8.03 3hj3B1 ASN 304 HA 0.01 0.16 0.81 -0.75 4.76 4.98 3hj3B1 ASN 304 HB2 -0.23 0.15 0.19 -0.04 2.88 2.96 3hj3B1 ASN 304 HB3 -0.62 -0.03 0.22 -0.04 2.79 2.32 3hj3B1 ASN 304 HD21 0.16 0.02 -0.00 -0.04 7.03 7.16 3hj3B1 ASN 304 HD22 0.04 0.12 0.03 -0.04 7.74 7.89 3hj3B1 GLY 305 H 0.12 0.98 0.55 -0.55 8.43 9.53 3hj3B1 GLY 305 HA2 -0.03 0.01 0.40 -0.51 4.01 3.88 3hj3B1 GLY 305 HA3 0.07 0.11 0.45 -0.51 4.01 4.14 3hj3B1 ASN 306 H 0.09 0.12 -0.37 -0.55 8.53 7.82 3hj3B1 ASN 306 HA 0.06 0.05 0.36 -0.75 4.76 4.47 3hj3B1 ASN 306 HB2 0.23 -0.00 0.04 -0.04 2.88 3.10 3hj3B1 ASN 306 HB3 0.14 0.03 -0.07 -0.04 2.79 2.84 3hj3B1 ASN 306 HD21 0.10 0.07 -0.03 -0.04 7.03 7.12 3hj3B1 ASN 306 HD22 0.14 -0.00 -0.02 -0.04 7.74 7.81 3hj3B1 HIS 307 H 0.32 0.23 -0.12 -0.55 8.41 8.30 3hj3B1 HIS 307 HA -0.00 0.05 0.32 -0.75 4.63 4.24 3hj3B1 HIS 307 HB2 0.14 0.09 0.02 -0.04 3.26 3.47 3hj3B1 HIS 307 HB3 0.06 0.04 0.02 -0.04 3.20 3.28 3hj3B1 HIS 307 HD2 0.08 -0.17 0.01 -0.04 6.97 6.84 3hj3B1 HIS 307 HE1 0.09 0.05 0.02 -0.04 7.75 7.88 3hj3B1 LEU 308 H -0.25 0.23 -0.48 -0.55 8.37 7.32 3hj3B1 LEU 308 HA -0.31 0.10 0.58 -0.75 4.35 3.97 3hj3B1 LEU 308 HB2 -0.56 0.12 0.11 -0.04 1.64 1.27 3hj3B1 LEU 308 HB3 -0.38 0.22 0.01 -0.04 1.64 1.45 3hj3B1 LEU 308 HG -0.57 -0.07 -0.08 -0.04 1.64 0.88 3hj3B1 LEU 308 HD13 -0.79 0.01 -0.17 -0.04 0.93 -0.06 3hj3B1 LEU 308 HD23 -1.98 -0.01 -0.05 -0.04 0.89 -1.20 3hj3B1 ILE 309 H -0.12 0.34 0.05 -0.55 8.25 7.97 3hj3B1 ILE 309 HA -0.24 -0.06 0.30 -0.75 4.18 3.43 3hj3B1 ILE 309 HB 0.04 0.06 0.12 -0.04 1.89 2.07 3hj3B1 ILE 309 HG12 0.18 -0.09 -0.04 -0.04 1.49 1.50 3hj3B1 ILE 309 HG13 -0.02 0.09 0.07 -0.04 1.21 1.31 3hj3B1 ILE 309 HG23 0.24 -0.01 -0.08 -0.04 0.93 1.04 3hj3B1 ILE 309 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 3hj3B1 GLU 310 H -0.03 0.85 -0.12 -0.55 8.60 8.76 3hj3B1 GLU 310 HA -0.00 0.00 0.35 -0.75 4.29 3.89 3hj3B1 GLU 310 HB2 -0.03 0.11 -0.00 -0.04 2.09 2.12 3hj3B1 GLU 310 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.91 3hj3B1 GLU 310 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 3hj3B1 GLU 310 HG3 0.03 0.13 -0.10 -0.04 2.34 2.35 3hj3B1 LYS 311 H -0.12 0.34 -0.52 -0.55 8.42 7.56 3hj3B1 LYS 311 HA -0.07 0.13 0.76 -0.75 4.32 4.38 3hj3B1 LYS 311 HB2 -0.14 0.01 0.10 -0.04 1.87 1.80 3hj3B1 LYS 311 HB3 -0.09 -0.08 0.16 -0.04 1.79 1.73 3hj3B1 LYS 311 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.34 3hj3B1 LYS 311 HG3 -0.05 0.02 -0.07 -0.04 1.46 1.32 3hj3B1 LYS 311 HD2 -0.09 0.02 0.04 -0.04 1.69 1.62 3hj3B1 LYS 311 HD3 -0.02 -0.10 0.02 -0.04 1.68 1.54 3hj3B1 LYS 311 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 3hj3B1 LYS 311 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.90 3hj3B1 LYS 312 H -0.19 0.60 -0.45 -0.55 8.42 7.82 3hj3B1 LYS 312 HA -0.49 0.02 0.30 -0.75 4.32 3.40 3hj3B1 LYS 312 HB2 -0.11 0.14 -0.37 -0.04 1.87 1.49 3hj3B1 LYS 312 HB3 -0.08 -0.10 0.21 -0.04 1.79 1.78 3hj3B1 LYS 312 HG2 0.11 0.04 0.00 -0.04 1.46 1.57 3hj3B1 LYS 312 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 3hj3B1 LYS 312 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 3hj3B1 LYS 312 HD3 0.19 -0.05 0.01 -0.04 1.68 1.79 3hj3B1 LYS 312 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.97 3hj3B1 LYS 312 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 3hj3B1 VAL 313 H -0.53 0.50 -0.24 -0.55 8.24 7.43 3hj3B1 VAL 313 HA -0.37 0.07 0.71 -0.75 4.13 3.78 3hj3B1 VAL 313 HB -0.30 0.04 0.03 -0.04 2.12 1.84 3hj3B1 VAL 313 HG13 -0.15 -0.05 -0.05 -0.04 0.97 0.67 3hj3B1 VAL 313 HG23 -0.24 0.06 -0.21 -0.04 0.95 0.53 3hj3B1 TYR 314 H -0.22 0.23 -0.03 -0.55 8.29 7.72 3hj3B1 TYR 314 HA -0.05 0.18 0.54 -0.75 4.56 4.48 3hj3B1 TYR 314 HB2 -0.04 0.04 0.02 -0.04 3.06 3.04 3hj3B1 TYR 314 HB3 -0.04 -0.02 0.11 -0.04 2.98 2.99 3hj3B1 TYR 314 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 3hj3B1 TYR 314 HE2 -0.02 0.08 -0.04 -0.04 6.85 6.82 3hj3B1 ILE 315 H -0.05 0.17 -0.27 -0.55 8.25 7.55 3hj3B1 ILE 315 HA -0.10 0.10 0.43 -0.75 4.18 3.85 3hj3B1 ILE 315 HB -0.27 0.03 0.04 -0.04 1.89 1.65 3hj3B1 ILE 315 HG12 0.06 -0.00 -0.05 -0.04 1.49 1.45 3hj3B1 ILE 315 HG13 0.04 0.05 -0.28 -0.04 1.21 0.97 3hj3B1 ILE 315 HG23 -0.06 0.00 -0.01 -0.04 0.93 0.82 3hj3B1 ILE 315 HD13 0.14 0.02 -0.08 -0.04 0.88 0.92 3hj3B1 TRP 316 H 0.11 0.18 -0.33 -0.55 7.97 7.38 3hj3B1 TRP 316 HA -0.04 0.19 0.71 -0.75 4.62 4.72 3hj3B1 TRP 316 HB2 -0.28 0.03 0.04 -0.04 3.23 2.98 3hj3B1 TRP 316 HB3 -0.03 0.03 0.15 -0.04 3.23 3.34 3hj3B1 TRP 316 HD1 -0.23 -0.04 -0.11 -0.04 7.22 6.80 3hj3B1 TRP 316 HE1 0.20 0.01 -0.08 -0.04 10.20 10.29 3hj3B1 TRP 316 HE3 0.13 -0.01 -0.07 -0.04 7.59 7.59 3hj3B1 TRP 316 HZ2 0.64 -0.02 -0.05 -0.04 7.44 7.97 3hj3B1 TRP 316 HZ3 0.15 0.08 -0.08 -0.04 7.13 7.24 3hj3B1 TRP 316 HH2 0.35 0.05 -0.06 -0.04 7.19 7.49 3hj3B1 SER 317 H 0.03 0.38 -0.51 -0.55 8.46 7.80 3hj3B1 SER 317 HA 0.09 0.18 0.66 -0.75 4.49 4.66 3hj3B1 SER 317 HB2 0.05 0.13 0.15 -0.04 3.95 4.24 3hj3B1 SER 317 HB3 0.04 0.00 -0.04 -0.04 3.93 3.89 3hj3B1 GLY 318 H -0.04 0.20 0.03 -0.55 8.43 8.07 3hj3B1 GLY 318 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 3hj3B1 GLY 318 HA3 -0.10 0.06 0.28 -0.51 4.01 3.74 3hj3B1 ASN 319 H -0.06 0.05 -0.63 -0.55 8.53 7.33 3hj3B1 ASN 319 HA -0.55 0.15 0.57 -0.75 4.76 4.19 3hj3B1 ASN 319 HB2 -0.05 -0.06 -0.08 -0.04 2.88 2.65 3hj3B1 ASN 319 HB3 0.03 0.10 -0.04 -0.04 2.79 2.85 3hj3B1 ASN 319 HD21 -0.32 0.02 -0.12 -0.04 7.03 6.57 3hj3B1 ASN 319 HD22 -0.31 -0.09 -0.12 -0.04 7.74 7.18 3hj3B1 GLY 320 H 0.09 0.38 -0.38 -0.55 8.43 7.98 3hj3B1 GLY 320 HA2 0.18 0.26 0.82 -0.51 4.01 4.76 3hj3B1 GLY 320 HA3 0.15 0.01 0.38 -0.51 4.01 4.05 3hj3B1 SER 321 H 0.12 0.17 -0.30 -0.55 8.46 7.91 3hj3B1 SER 321 HA 0.07 0.14 0.70 -0.75 4.49 4.65 3hj3B1 SER 321 HB2 0.05 -0.04 0.11 -0.04 3.95 4.03 3hj3B1 SER 321 HB3 0.05 0.14 0.02 -0.04 3.93 4.11 3hj3B1 LYS 322 H 0.05 0.13 0.17 -0.55 8.42 8.22 3hj3B1 LYS 322 HA 0.04 0.21 0.36 -0.75 4.32 4.18 3hj3B1 LYS 322 HB2 0.03 -0.02 0.20 -0.04 1.87 2.04 3hj3B1 LYS 322 HB3 0.03 -0.02 0.11 -0.04 1.79 1.86 3hj3B1 LYS 322 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 3hj3B1 LYS 322 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 3hj3B1 LYS 322 HD2 0.03 -0.07 0.07 -0.04 1.69 1.68 3hj3B1 LYS 322 HD3 0.03 -0.02 0.06 -0.04 1.68 1.70 3hj3B1 LYS 322 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 3hj3B1 LYS 322 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 3hj3B1 GLU 323 H 0.05 0.07 -0.02 -0.55 8.60 8.15 3hj3B1 GLU 323 HA 0.02 0.10 0.38 -0.75 4.29 4.04 3hj3B1 GLU 323 HB2 0.06 -0.06 0.12 -0.04 2.09 2.16 3hj3B1 GLU 323 HB3 0.05 0.08 -0.07 -0.04 1.99 2.00 3hj3B1 GLU 323 HG2 0.02 0.04 0.03 -0.04 2.34 2.40 3hj3B1 GLU 323 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 3hj3B1 TYR 324 H 0.17 0.04 -0.19 -0.55 8.29 7.76 3hj3B1 TYR 324 HA 0.01 0.05 0.36 -0.75 4.56 4.23 3hj3B1 TYR 324 HB2 0.01 -0.02 0.13 -0.04 3.06 3.15 3hj3B1 TYR 324 HB3 0.03 0.00 0.04 -0.04 2.98 3.01 3hj3B1 TYR 324 HD2 0.03 0.03 -0.06 -0.04 7.15 7.11 3hj3B1 TYR 324 HE2 0.03 0.17 0.06 -0.04 6.85 7.07 3hj3B1 LEU 325 H 0.12 0.53 -0.20 -0.55 8.37 8.28 3hj3B1 LEU 325 HA -0.07 0.10 0.24 -0.75 4.35 3.86 3hj3B1 LEU 325 HB2 0.06 0.11 0.01 -0.04 1.64 1.78 3hj3B1 LEU 325 HB3 -0.00 0.09 -0.18 -0.04 1.64 1.51 3hj3B1 LEU 325 HG 0.01 0.04 0.01 -0.04 1.64 1.66 3hj3B1 LEU 325 HD13 0.19 -0.03 -0.05 -0.04 0.93 1.00 3hj3B1 LEU 325 HD23 0.04 0.02 -0.17 -0.04 0.89 0.74 3hj3B1 GLU 326 H -0.03 0.31 -0.65 -0.55 8.60 7.69 3hj3B1 GLU 326 HA -0.02 -0.09 0.42 -0.75 4.29 3.84 3hj3B1 GLU 326 HB2 -0.00 0.16 0.19 -0.04 2.09 2.40 3hj3B1 GLU 326 HB3 -0.02 0.13 0.33 -0.04 1.99 2.39 3hj3B1 GLU 326 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 3hj3B1 GLU 326 HG3 -0.01 -0.04 -0.06 -0.04 2.34 2.19 3hj3B1 ARG 327 H -0.07 0.74 0.22 -0.55 8.46 8.79 3hj3B1 ARG 327 HA -0.05 -0.03 0.32 -0.75 4.34 3.83 3hj3B1 ARG 327 HB2 -0.03 -0.06 0.13 -0.04 1.90 1.91 3hj3B1 ARG 327 HB3 -0.13 0.07 0.10 -0.04 1.80 1.80 3hj3B1 ARG 327 HG2 -0.05 0.04 -0.00 -0.04 1.67 1.62 3hj3B1 ARG 327 HG3 -0.03 -0.02 0.15 -0.04 1.67 1.73 3hj3B1 ARG 327 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 3hj3B1 ARG 327 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.17 3hj3B1 ILE 328 H -0.22 0.18 -0.89 -0.55 8.25 6.78 3hj3B1 ILE 328 HA -0.13 0.16 0.94 -0.75 4.18 4.41 3hj3B1 ILE 328 HB -0.15 0.02 0.12 -0.04 1.89 1.83 3hj3B1 ILE 328 HG12 -0.62 0.28 -0.06 -0.04 1.49 1.05 3hj3B1 ILE 328 HG13 -0.20 -0.00 -0.20 -0.04 1.21 0.78 3hj3B1 ILE 328 HG23 -0.40 -0.02 -0.07 -0.04 0.93 0.40 3hj3B1 ILE 328 HD13 -0.17 0.00 -0.05 -0.04 0.88 0.62 3hj3B1 GLY 329 H -0.07 0.65 0.09 -0.55 8.43 8.54 3hj3B1 GLY 329 HA2 -0.01 -0.07 0.37 -0.51 4.01 3.78 3hj3B1 GLY 329 HA3 -0.02 0.14 0.66 -0.51 4.01 4.28 3hj3B1 LEU 330 H -0.04 0.72 0.20 -0.55 8.37 8.71 3hj3B1 LEU 330 HA 0.13 0.14 0.89 -0.75 4.35 4.75 3hj3B1 LEU 330 HB2 -0.04 0.03 0.12 -0.04 1.64 1.71 3hj3B1 LEU 330 HB3 -0.07 -0.09 0.12 -0.04 1.64 1.56 3hj3B1 LEU 330 HG -0.03 0.03 -0.36 -0.04 1.64 1.24 3hj3B1 LEU 330 HD13 -0.01 0.02 -0.27 -0.04 0.93 0.62 3hj3B1 LEU 330 HD23 0.04 0.09 -0.08 -0.04 0.89 0.90 3hj3B1 GLY 331 H 0.06 0.14 -0.16 -0.55 8.43 7.93 3hj3B1 GLY 331 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 3hj3B1 GLY 331 HA3 0.04 0.01 0.28 -0.51 4.01 3.83 3hj3B1 HIS 332 H 0.28 0.10 -0.32 -0.55 8.41 7.93 3hj3B1 HIS 332 HA 0.01 0.06 0.28 -0.75 4.63 4.22 3hj3B1 HIS 332 HB2 0.00 -0.02 0.13 -0.04 3.26 3.33 3hj3B1 HIS 332 HB3 0.00 -0.03 0.05 -0.04 3.20 3.17 3hj3B1 HIS 332 HD2 0.01 -0.05 -0.01 -0.04 6.97 6.88 3hj3B1 HIS 332 HE1 -0.00 0.09 0.01 -0.04 7.75 7.81 3hj3B1 ARG 333 H -0.13 0.41 -0.79 -0.55 8.46 7.39 3hj3B1 ARG 333 HA -0.19 0.05 0.85 -0.75 4.34 4.30 3hj3B1 ARG 333 HB2 -0.38 -0.03 -0.07 -0.04 1.90 1.38 3hj3B1 ARG 333 HB3 -0.11 0.11 0.05 -0.04 1.80 1.81 3hj3B1 ARG 333 HG2 -0.04 0.22 0.03 -0.04 1.67 1.84 3hj3B1 ARG 333 HG3 -0.03 -0.06 0.06 -0.04 1.67 1.60 3hj3B1 ARG 333 HD2 0.06 -0.20 0.03 -0.04 3.22 3.06 3hj3B1 ARG 333 HD3 -0.12 -0.01 0.06 -0.04 3.22 3.11 3hj3B1 GLU 334 H -0.01 0.05 0.17 -0.55 8.60 8.26 3hj3B1 GLU 334 HA 0.03 0.04 0.45 -0.75 4.29 4.05 3hj3B1 GLU 334 HB2 0.06 0.02 0.15 -0.04 2.09 2.27 3hj3B1 GLU 334 HB3 0.05 -0.08 0.09 -0.04 1.99 2.01 3hj3B1 GLU 334 HG2 0.07 0.13 0.01 -0.04 2.34 2.51 3hj3B1 GLU 334 HG3 0.07 -0.01 0.09 -0.04 2.34 2.45 3hj3B1 GLU 335 H 0.04 0.06 0.18 -0.55 8.60 8.34 3hj3B1 GLU 335 HA 0.05 0.10 0.44 -0.75 4.29 4.12 3hj3B1 GLU 335 HB2 0.04 0.00 0.18 -0.04 2.09 2.27 3hj3B1 GLU 335 HB3 0.05 -0.04 0.15 -0.04 1.99 2.11 3hj3B1 GLU 335 HG2 0.05 -0.04 -0.05 -0.04 2.34 2.27 3hj3B1 GLU 335 HG3 0.06 0.21 0.06 -0.04 2.34 2.64 3hj3B1 ASN 336 H 0.07 0.51 0.28 -0.55 8.53 8.85 3hj3B1 ASN 336 HA 0.10 0.06 0.46 -0.75 4.76 4.62 3hj3B1 ASN 336 HB2 0.07 0.20 -0.40 -0.04 2.88 2.71 3hj3B1 ASN 336 HB3 0.07 -0.30 0.17 -0.04 2.79 2.70 3hj3B1 ASN 336 HD21 0.06 -0.02 -0.09 -0.04 7.03 6.95 3hj3B1 ASN 336 HD22 0.06 -0.01 -0.16 -0.04 7.74 7.59 3hj3B1 ASP 337 H 0.04 0.56 -0.72 -0.55 8.40 7.74 3hj3B1 ASP 337 HA 0.03 -0.02 0.89 -0.75 4.63 4.78 3hj3B1 ASP 337 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 3hj3B1 ASP 337 HB3 0.02 0.14 0.16 -0.04 2.70 2.98 3hj3B1 LEU 338 H 0.03 0.41 0.22 -0.55 8.37 8.48 3hj3B1 LEU 338 HA 0.09 0.16 0.29 -0.75 4.35 4.14 3hj3B1 LEU 338 HB2 -0.02 0.09 0.15 -0.04 1.64 1.83 3hj3B1 LEU 338 HB3 0.07 -0.08 0.10 -0.04 1.64 1.68 3hj3B1 LEU 338 HG 0.16 -0.02 -0.03 -0.04 1.64 1.71 3hj3B1 LEU 338 HD13 0.18 0.00 -0.00 -0.04 0.93 1.06 3hj3B1 LEU 338 HD23 0.37 0.02 -0.15 -0.04 0.89 1.08 3hj3B1 GLY 339 H -0.12 -0.06 -0.08 -0.55 8.43 7.62 3hj3B1 GLY 339 HA2 -0.78 0.05 0.22 -0.51 4.01 3.00 3hj3B1 GLY 339 HA3 -0.37 0.41 0.74 -0.51 4.01 4.28 3hj3B1 PRO 340 HA -0.59 0.03 0.44 -0.51 4.44 3.81 3hj3B1 PRO 340 HB2 -0.26 0.02 0.14 -0.04 2.28 2.14 3hj3B1 PRO 340 HB3 -1.12 0.00 0.02 -0.04 2.02 0.88 3hj3B1 PRO 340 HG2 -0.35 0.13 0.01 -0.04 2.03 1.77 3hj3B1 PRO 340 HG3 -0.43 0.02 0.04 -0.04 2.03 1.62 3hj3B1 PRO 340 HD2 -0.48 0.29 -0.21 -0.04 3.68 3.23 3hj3B1 PRO 340 HD3 -1.18 0.10 0.08 -0.04 3.65 2.61 3hj3B1 ILE 341 H -0.33 0.58 -0.34 -0.55 8.25 7.61 3hj3B1 ILE 341 HA -0.26 0.25 0.62 -0.75 4.18 4.03 3hj3B1 ILE 341 HB -0.22 -0.07 0.18 -0.04 1.89 1.74 3hj3B1 ILE 341 HG12 -0.34 0.20 -0.02 -0.04 1.49 1.29 3hj3B1 ILE 341 HG13 -0.35 -0.18 -0.15 -0.04 1.21 0.49 3hj3B1 ILE 341 HG23 -0.08 0.06 -0.08 -0.04 0.93 0.79 3hj3B1 ILE 341 HD13 -0.61 0.01 -0.01 -0.04 0.88 0.23 3hj3B1 TYR 342 H -0.18 0.15 0.09 -0.55 8.29 7.79 3hj3B1 TYR 342 HA -0.27 0.11 0.03 -0.75 4.56 3.67 3hj3B1 TYR 342 HB2 -1.04 -0.03 0.13 -0.04 3.06 2.08 3hj3B1 TYR 342 HB3 -1.45 0.06 -0.04 -0.04 2.98 1.51 3hj3B1 TYR 342 HD2 -0.00 0.05 0.02 -0.04 7.15 7.18 3hj3B1 TYR 342 HE2 0.04 0.12 -0.01 -0.04 6.85 6.96 3hj3B1 GLY 343 H -0.40 0.08 -0.14 -0.55 8.43 7.43 3hj3B1 GLY 343 HA2 -0.73 0.09 0.26 -0.51 4.01 3.12 3hj3B1 GLY 343 HA3 -0.42 0.10 0.26 -0.51 4.01 3.44 3hj3B1 PHE 344 H -0.13 0.09 -0.26 -0.55 8.34 7.48 3hj3B1 PHE 344 HA -0.03 0.15 0.49 -0.75 4.62 4.47 3hj3B1 PHE 344 HB2 -0.22 -0.05 -0.00 -0.04 3.15 2.83 3hj3B1 PHE 344 HB3 -0.22 0.10 -0.09 -0.04 3.06 2.80 3hj3B1 PHE 344 HD2 -0.16 0.03 -0.14 -0.04 7.28 6.96 3hj3B1 PHE 344 HE2 -0.98 0.04 -0.13 -0.04 7.38 6.27 3hj3B1 PHE 344 HZ -0.40 -0.02 -0.33 -0.04 7.32 6.53 3hj3B1 GLN 345 H 0.00 0.48 -0.34 -0.55 8.47 8.06 3hj3B1 GLN 345 HA 0.06 -0.05 0.25 -0.75 4.36 3.87 3hj3B1 GLN 345 HB2 0.20 0.11 0.10 -0.04 2.15 2.52 3hj3B1 GLN 345 HB3 0.32 -0.04 0.07 -0.04 2.02 2.33 3hj3B1 GLN 345 HG2 -0.02 0.20 -0.06 -0.04 2.40 2.48 3hj3B1 GLN 345 HG3 -0.01 0.12 0.05 -0.04 2.39 2.51 3hj3B1 GLN 345 HE21 -0.06 -0.10 0.02 -0.04 6.97 6.79 3hj3B1 GLN 345 HE22 -0.07 0.57 0.12 -0.04 7.69 8.27 3hj3B1 TRP 346 H 0.16 0.33 -0.15 -0.55 7.97 7.77 3hj3B1 TRP 346 HA 0.00 0.04 0.47 -0.75 4.62 4.38 3hj3B1 TRP 346 HB2 -0.07 0.17 0.10 -0.04 3.23 3.39 3hj3B1 TRP 346 HB3 -0.04 -0.13 0.01 -0.04 3.23 3.03 3hj3B1 TRP 346 HD1 0.05 0.04 -0.09 -0.04 7.22 7.18 3hj3B1 TRP 346 HE1 0.13 -0.02 -0.17 -0.04 10.20 10.10 3hj3B1 TRP 346 HE3 0.00 0.06 -0.17 -0.04 7.59 7.44 3hj3B1 TRP 346 HZ2 0.07 -0.02 -0.13 -0.04 7.44 7.32 3hj3B1 TRP 346 HZ3 0.04 0.01 -0.10 -0.04 7.13 7.03 3hj3B1 TRP 346 HH2 -0.07 -0.02 -0.09 -0.04 7.19 6.96 3hj3B1 ARG 347 H -0.12 0.39 -0.33 -0.55 8.46 7.84 3hj3B1 ARG 347 HA -0.18 -0.04 1.03 -0.75 4.34 4.40 3hj3B1 ARG 347 HB2 -0.78 0.10 0.06 -0.04 1.90 1.23 3hj3B1 ARG 347 HB3 -0.71 -0.07 0.05 -0.04 1.80 1.03 3hj3B1 ARG 347 HG2 -0.08 0.12 -0.06 -0.04 1.67 1.62 3hj3B1 ARG 347 HG3 -0.11 0.06 -0.20 -0.04 1.67 1.38 3hj3B1 ARG 347 HD2 0.06 -0.07 -0.57 -0.04 3.22 2.60 3hj3B1 ARG 347 HD3 0.11 0.10 -0.07 -0.04 3.22 3.32 3hj3B1 HIS 348 H -0.37 0.66 0.02 -0.55 8.41 8.18 3hj3B1 HIS 348 HA -0.20 0.26 0.61 -0.75 4.63 4.53 3hj3B1 HIS 348 HB2 -2.07 -0.10 0.06 -0.04 3.26 1.12 3hj3B1 HIS 348 HB3 -0.52 -0.01 -0.05 -0.04 3.20 2.58 3hj3B1 HIS 348 HD2 -0.64 -0.02 -0.01 -0.04 6.97 6.26 3hj3B1 HIS 348 HE1 -0.00 -0.15 -0.12 -0.04 7.75 7.43 3hj3B1 TYR 349 H 0.05 0.48 -0.02 -0.55 8.29 8.24 3hj3B1 TYR 349 HA 0.00 -0.02 0.49 -0.75 4.56 4.27 3hj3B1 TYR 349 HB2 0.01 0.26 0.25 -0.04 3.06 3.54 3hj3B1 TYR 349 HB3 0.00 -0.17 0.19 -0.04 2.98 2.96 3hj3B1 TYR 349 HD2 0.04 0.05 -0.06 -0.04 7.15 7.14 3hj3B1 TYR 349 HE2 0.05 -0.02 -0.20 -0.04 6.85 6.64 3hj3B1 ASN 350 H -0.48 0.12 0.22 -0.55 8.53 7.84 3hj3B1 ASN 350 HA -0.22 -0.00 0.36 -0.75 4.76 4.15 3hj3B1 ASN 350 HB2 0.05 0.08 -0.48 -0.04 2.88 2.48 3hj3B1 ASN 350 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 3hj3B1 ASN 350 HD21 0.15 -0.03 -0.01 -0.04 7.03 7.10 3hj3B1 ASN 350 HD22 0.20 0.02 -0.04 -0.04 7.74 7.88 3hj3B1 GLY 351 H 0.05 0.68 -0.39 -0.55 8.43 8.23 3hj3B1 GLY 351 HA2 0.10 -0.01 0.50 -0.51 4.01 4.09 3hj3B1 GLY 351 HA3 0.17 0.08 0.14 -0.51 4.01 3.88 3hj3B1 GLU 352 H 0.15 0.09 0.11 -0.55 8.60 8.39 3hj3B1 GLU 352 HA 0.06 0.13 0.60 -0.75 4.29 4.33 3hj3B1 GLU 352 HB2 0.06 0.02 0.08 -0.04 2.09 2.21 3hj3B1 GLU 352 HB3 0.09 -0.04 0.11 -0.04 1.99 2.10 3hj3B1 GLU 352 HG2 0.04 0.04 -0.31 -0.04 2.34 2.07 3hj3B1 GLU 352 HG3 0.03 0.03 -0.01 -0.04 2.34 2.34 3hj3B1 TYR 353 H 0.03 0.19 0.10 -0.55 8.29 8.07 3hj3B1 TYR 353 HA -0.36 0.07 0.61 -0.75 4.56 4.13 3hj3B1 TYR 353 HB2 -0.53 0.04 0.04 -0.04 3.06 2.58 3hj3B1 TYR 353 HB3 -0.23 0.04 0.15 -0.04 2.98 2.89 3hj3B1 TYR 353 HD2 -1.00 0.08 -0.15 -0.04 7.15 6.03 3hj3B1 TYR 353 HE2 -0.32 0.02 -0.20 -0.04 6.85 6.31 3hj3B1 LYS 354 H 0.01 0.22 0.11 -0.55 8.42 8.21 3hj3B1 LYS 354 HA -0.08 0.15 0.69 -0.75 4.32 4.33 3hj3B1 LYS 354 HB2 -0.15 -0.06 0.25 -0.04 1.87 1.87 3hj3B1 LYS 354 HB3 -0.11 -0.03 0.10 -0.04 1.79 1.71 3hj3B1 LYS 354 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.38 3hj3B1 LYS 354 HG3 0.00 0.10 0.03 -0.04 1.46 1.55 3hj3B1 LYS 354 HD2 -0.08 0.02 0.03 -0.04 1.69 1.62 3hj3B1 LYS 354 HD3 -0.09 -0.06 0.03 -0.04 1.68 1.53 3hj3B1 LYS 354 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.91 3hj3B1 LYS 354 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3hj3B1 THR 355 H -0.22 0.12 0.19 -0.55 8.28 7.82 3hj3B1 THR 355 HA -0.32 0.30 0.56 -0.75 4.39 4.18 3hj3B1 THR 355 HB -0.03 -0.02 0.21 -0.04 4.32 4.44 3hj3B1 THR 355 HG23 -0.04 0.06 -0.16 -0.04 1.22 1.04 3hj3B1 MET 356 H -0.07 0.21 0.13 -0.55 8.47 8.19 3hj3B1 MET 356 HA 0.06 0.15 0.43 -0.75 4.52 4.40 3hj3B1 MET 356 HB2 -0.05 -0.08 0.05 -0.04 2.15 2.03 3hj3B1 MET 356 HB3 0.04 -0.01 0.11 -0.04 2.03 2.13 3hj3B1 MET 356 HG2 -0.29 -0.02 -0.01 -0.04 2.63 2.27 3hj3B1 MET 356 HG3 -0.50 0.04 -0.21 -0.04 2.56 1.85 3hj3B1 MET 356 HE3 -0.11 0.01 -0.07 -0.04 2.10 1.88 3hj3B1 HIS 357 H -0.04 -0.13 -0.67 -0.55 8.41 7.02 3hj3B1 HIS 357 HA 0.01 0.24 0.92 -0.75 4.63 5.05 3hj3B1 HIS 357 HB2 -0.04 -0.06 -0.00 -0.04 3.26 3.12 3hj3B1 HIS 357 HB3 -0.03 0.04 -0.02 -0.04 3.20 3.14 3hj3B1 HIS 357 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 3hj3B1 HIS 357 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 3hj3B1 ASP 358 H -0.14 0.03 -0.06 -0.55 8.40 7.69 3hj3B1 ASP 358 HA -0.18 0.05 0.42 -0.75 4.63 4.17 3hj3B1 ASP 358 HB2 -0.91 0.06 0.06 -0.04 2.71 1.89 3hj3B1 ASP 358 HB3 -0.49 0.10 0.10 -0.04 2.70 2.37 3hj3B1 ASP 359 H -0.22 0.12 0.18 -0.55 8.40 7.93 3hj3B1 ASP 359 HA -0.12 0.21 0.99 -0.75 4.63 4.96 3hj3B1 ASP 359 HB2 -0.04 0.06 0.12 -0.04 2.71 2.81 3hj3B1 ASP 359 HB3 -0.09 -0.01 0.20 -0.04 2.70 2.76 3hj3B1 TYR 360 H 0.03 0.21 0.06 -0.55 8.29 8.03 3hj3B1 TYR 360 HA -0.10 0.24 0.82 -0.75 4.56 4.77 3hj3B1 TYR 360 HB2 -0.50 0.04 0.03 -0.04 3.06 2.58 3hj3B1 TYR 360 HB3 -0.57 0.04 0.12 -0.04 2.98 2.53 3hj3B1 TYR 360 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 3hj3B1 TYR 360 HE2 -0.11 0.07 0.05 -0.04 6.85 6.82 3hj3B1 THR 361 H 0.00 -0.00 -0.25 -0.55 8.28 7.49 3hj3B1 THR 361 HA 0.11 0.05 0.41 -0.75 4.39 4.20 3hj3B1 THR 361 HB 0.05 -0.01 0.10 -0.04 4.32 4.42 3hj3B1 THR 361 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 3hj3B1 GLY 362 H 0.11 0.14 0.21 -0.55 8.43 8.34 3hj3B1 GLY 362 HA2 0.06 -0.02 0.37 -0.51 4.01 3.91 3hj3B1 GLY 362 HA3 0.04 0.04 0.38 -0.51 4.01 3.97 3hj3B1 VAL 363 H 0.07 0.53 -0.38 -0.55 8.24 7.91 3hj3B1 VAL 363 HA 0.07 0.12 0.99 -0.75 4.13 4.56 3hj3B1 VAL 363 HB 0.09 -0.02 0.04 -0.04 2.12 2.18 3hj3B1 VAL 363 HG13 0.12 0.03 0.02 -0.04 0.97 1.09 3hj3B1 VAL 363 HG23 0.13 -0.03 -0.04 -0.04 0.95 0.96 3hj3B1 GLY 364 H 0.07 0.03 0.10 -0.55 8.43 8.08 3hj3B1 GLY 364 HA2 0.06 0.06 0.18 -0.51 4.01 3.80 3hj3B1 GLY 364 HA3 0.03 0.03 0.11 -0.51 4.01 3.67 3hj3B1 VAL 365 H 0.12 0.51 0.11 -0.55 8.24 8.43 3hj3B1 VAL 365 HA 0.04 0.09 0.63 -0.75 4.13 4.15 3hj3B1 VAL 365 HB 0.15 -0.01 0.14 -0.04 2.12 2.36 3hj3B1 VAL 365 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 3hj3B1 VAL 365 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 3hj3B1 ASP 366 H 0.01 0.14 0.12 -0.55 8.40 8.12 3hj3B1 ASP 366 HA -0.08 0.27 0.71 -0.75 4.63 4.78 3hj3B1 ASP 366 HB2 -0.04 0.18 0.17 -0.04 2.71 2.98 3hj3B1 ASP 366 HB3 -0.01 -0.09 0.27 -0.04 2.70 2.82 3hj3B1 GLN 367 H -0.00 0.49 0.15 -0.55 8.47 8.56 3hj3B1 GLN 367 HA -0.04 -0.01 0.36 -0.75 4.36 3.92 3hj3B1 GLN 367 HB2 -0.03 0.12 0.31 -0.04 2.15 2.52 3hj3B1 GLN 367 HB3 -0.08 -0.02 0.16 -0.04 2.02 2.05 3hj3B1 GLN 367 HG2 -0.07 -0.07 0.06 -0.04 2.40 2.28 3hj3B1 GLN 367 HG3 0.02 0.16 0.12 -0.04 2.39 2.66 3hj3B1 GLN 367 HE21 0.16 0.27 0.10 -0.04 6.97 7.46 3hj3B1 GLN 367 HE22 0.22 0.58 0.23 -0.04 7.69 8.68 3hj3B1 LEU 368 H -0.01 0.57 0.13 -0.55 8.37 8.51 3hj3B1 LEU 368 HA -0.13 0.03 0.35 -0.75 4.35 3.85 3hj3B1 LEU 368 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 3hj3B1 LEU 368 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 3hj3B1 LEU 368 HG -0.02 -0.03 -0.09 -0.04 1.64 1.46 3hj3B1 LEU 368 HD13 -0.19 -0.01 0.02 -0.04 0.93 0.71 3hj3B1 LEU 368 HD23 0.14 0.02 -0.03 -0.04 0.89 0.97 3hj3B1 ALA 369 H -0.03 0.18 -0.37 -0.55 8.40 7.64 3hj3B1 ALA 369 HA -0.02 0.06 0.56 -0.75 4.34 4.19 3hj3B1 ALA 369 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 3hj3B1 LYS 370 H -0.02 0.39 -0.03 -0.55 8.42 8.20 3hj3B1 LYS 370 HA -0.01 0.03 0.42 -0.75 4.32 4.01 3hj3B1 LYS 370 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 3hj3B1 LYS 370 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 3hj3B1 LYS 370 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 3hj3B1 LYS 370 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 3hj3B1 LYS 370 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 3hj3B1 LYS 370 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 3hj3B1 LYS 370 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3hj3B1 LYS 370 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3hj3B1 LEU 371 H -0.04 0.69 -0.03 -0.55 8.37 8.44 3hj3B1 LEU 371 HA 0.02 -0.01 0.33 -0.75 4.35 3.93 3hj3B1 LEU 371 HB2 -0.11 0.18 0.11 -0.04 1.64 1.78 3hj3B1 LEU 371 HB3 -0.13 0.06 0.05 -0.04 1.64 1.58 3hj3B1 LEU 371 HG -0.11 0.01 -0.20 -0.04 1.64 1.30 3hj3B1 LEU 371 HD13 -0.57 -0.01 -0.15 -0.04 0.93 0.16 3hj3B1 LEU 371 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 3hj3B1 ILE 372 H -0.04 0.46 -0.20 -0.55 8.25 7.92 3hj3B1 ILE 372 HA -0.03 0.01 0.31 -0.75 4.18 3.72 3hj3B1 ILE 372 HB -0.02 0.08 0.16 -0.04 1.89 2.07 3hj3B1 ILE 372 HG12 -0.04 -0.00 0.01 -0.04 1.49 1.42 3hj3B1 ILE 372 HG13 -0.06 0.03 0.10 -0.04 1.21 1.24 3hj3B1 ILE 372 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 3hj3B1 ILE 372 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 3hj3B1 GLU 373 H -0.00 0.50 -0.16 -0.55 8.60 8.39 3hj3B1 GLU 373 HA 0.01 0.02 0.45 -0.75 4.29 4.02 3hj3B1 GLU 373 HB2 0.01 0.10 0.19 -0.04 2.09 2.35 3hj3B1 GLU 373 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 3hj3B1 GLU 373 HG2 -0.00 0.16 0.10 -0.04 2.34 2.55 3hj3B1 GLU 373 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 3hj3B1 THR 374 H 0.05 0.59 -0.32 -0.55 8.28 8.05 3hj3B1 THR 374 HA 0.08 -0.02 0.37 -0.75 4.39 4.06 3hj3B1 THR 374 HB 0.13 0.17 0.15 -0.04 4.32 4.73 3hj3B1 THR 374 HG23 0.31 -0.02 -0.31 -0.04 1.22 1.16 3hj3B1 LEU 375 H 0.09 0.62 0.07 -0.55 8.37 8.61 3hj3B1 LEU 375 HA -0.13 0.03 0.41 -0.75 4.35 3.90 3hj3B1 LEU 375 HB2 0.04 0.10 0.04 -0.04 1.64 1.78 3hj3B1 LEU 375 HB3 0.12 -0.00 -0.06 -0.04 1.64 1.66 3hj3B1 LEU 375 HG -0.02 0.11 -0.04 -0.04 1.64 1.64 3hj3B1 LEU 375 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.62 3hj3B1 LEU 375 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.30 3hj3B1 LYS 376 H 0.05 0.35 -0.36 -0.55 8.42 7.91 3hj3B1 LYS 376 HA 0.05 0.15 0.54 -0.75 4.32 4.31 3hj3B1 LYS 376 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 3hj3B1 LYS 376 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 3hj3B1 LYS 376 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.42 3hj3B1 LYS 376 HG3 -0.01 0.28 0.08 -0.04 1.46 1.77 3hj3B1 LYS 376 HD2 -0.04 -0.06 0.03 -0.04 1.69 1.58 3hj3B1 LYS 376 HD3 -0.07 0.10 0.08 -0.04 1.68 1.75 3hj3B1 LYS 376 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 3hj3B1 LYS 376 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.83 3hj3B1 ASN 377 H 0.06 0.38 -0.01 -0.55 8.53 8.41 3hj3B1 ASN 377 HA 0.03 0.14 0.63 -0.75 4.76 4.80 3hj3B1 ASN 377 HB2 0.03 0.00 0.10 -0.04 2.88 2.97 3hj3B1 ASN 377 HB3 0.02 -0.09 0.10 -0.04 2.79 2.77 3hj3B1 ASN 377 HD21 0.01 -0.09 0.07 -0.04 7.03 6.97 3hj3B1 ASN 377 HD22 0.02 -0.05 0.04 -0.04 7.74 7.70 3hj3B1 ASN 378 H 0.10 0.54 -0.03 -0.55 8.53 8.59 3hj3B1 ASN 378 HA 0.05 0.14 0.92 -0.75 4.76 5.12 3hj3B1 ASN 378 HB2 0.06 0.01 0.10 -0.04 2.88 3.00 3hj3B1 ASN 378 HB3 0.05 -0.14 0.23 -0.04 2.79 2.88 3hj3B1 ASN 378 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 3hj3B1 ASN 378 HD22 0.03 0.18 -0.49 -0.04 7.74 7.42 3hj3B1 PRO 379 HA -0.05 0.07 0.33 -0.51 4.44 4.28 3hj3B1 PRO 379 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.13 3hj3B1 PRO 379 HB3 0.03 0.21 0.12 -0.04 2.02 2.34 3hj3B1 PRO 379 HG2 0.01 -0.15 0.02 -0.04 2.03 1.88 3hj3B1 PRO 379 HG3 0.05 0.07 0.01 -0.04 2.03 2.13 3hj3B1 PRO 379 HD2 0.05 0.21 -0.38 -0.04 3.68 3.52 3hj3B1 PRO 379 HD3 0.08 0.34 -0.41 -0.04 3.65 3.62 3hj3B1 LYS 380 H 0.02 0.06 -0.27 -0.55 8.42 7.67 3hj3B1 LYS 380 HA -0.09 0.15 0.55 -0.75 4.32 4.18 3hj3B1 LYS 380 HB2 -0.00 -0.03 -0.01 -0.04 1.87 1.78 3hj3B1 LYS 380 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.80 3hj3B1 LYS 380 HG2 -0.08 0.07 -0.08 -0.04 1.46 1.33 3hj3B1 LYS 380 HG3 -0.02 0.00 0.01 -0.04 1.46 1.40 3hj3B1 LYS 380 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 3hj3B1 LYS 380 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 3hj3B1 LYS 380 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3hj3B1 LYS 380 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 3hj3B1 ASP 381 H 0.11 0.64 -0.22 -0.55 8.40 8.38 3hj3B1 ASP 381 HA -0.02 -0.01 0.52 -0.75 4.63 4.37 3hj3B1 ASP 381 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 3hj3B1 ASP 381 HB3 -0.04 0.40 0.17 -0.04 2.70 3.19 3hj3B1 ARG 382 H -0.05 0.09 0.11 -0.55 8.46 8.06 3hj3B1 ARG 382 HA 0.06 0.30 0.85 -0.75 4.34 4.79 3hj3B1 ARG 382 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.95 3hj3B1 ARG 382 HB3 0.03 -0.01 0.21 -0.04 1.80 1.99 3hj3B1 ARG 382 HG2 0.10 0.05 -0.03 -0.04 1.67 1.74 3hj3B1 ARG 382 HG3 0.04 0.07 -0.10 -0.04 1.67 1.64 3hj3B1 ARG 382 HD2 0.04 -0.03 0.02 -0.04 3.22 3.20 3hj3B1 ARG 382 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 3hj3B1 ARG 383 H -0.42 0.21 -0.39 -0.55 8.46 7.31 3hj3B1 ARG 383 HA -0.07 0.22 0.75 -0.75 4.34 4.48 3hj3B1 ARG 383 HB2 -0.16 -0.02 -0.03 -0.04 1.90 1.65 3hj3B1 ARG 383 HB3 -0.10 0.01 0.14 -0.04 1.80 1.81 3hj3B1 ARG 383 HG2 -0.05 0.00 -0.02 -0.04 1.67 1.56 3hj3B1 ARG 383 HG3 -0.05 0.12 -0.17 -0.04 1.67 1.53 3hj3B1 ARG 383 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.07 3hj3B1 ARG 383 HD3 -0.08 -0.11 -0.09 -0.04 3.22 2.90 3hj3B1 HIS 384 H -0.20 0.21 -0.12 -0.55 8.41 7.75 3hj3B1 HIS 384 HA 0.04 0.09 0.71 -0.75 4.63 4.71 3hj3B1 HIS 384 HB2 0.15 0.01 0.24 -0.04 3.26 3.63 3hj3B1 HIS 384 HB3 0.09 -0.02 0.01 -0.04 3.20 3.25 3hj3B1 HIS 384 HD2 0.03 0.08 0.13 -0.04 6.97 7.17 3hj3B1 HIS 384 HE1 0.00 0.22 -0.46 -0.04 7.75 7.47 3hj3B1 ILE 385 H 0.06 0.30 0.15 -0.55 8.25 8.21 3hj3B1 ILE 385 HA 0.12 0.29 1.00 -0.75 4.18 4.83 3hj3B1 ILE 385 HB -0.00 0.05 -0.04 -0.04 1.89 1.86 3hj3B1 ILE 385 HG12 0.03 0.02 -0.10 -0.04 1.49 1.40 3hj3B1 ILE 385 HG13 0.05 -0.01 -0.53 -0.04 1.21 0.67 3hj3B1 ILE 385 HG23 -0.00 -0.02 -0.27 -0.04 0.93 0.60 3hj3B1 ILE 385 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 3hj3B1 LEU 386 H 0.10 0.73 0.35 -0.55 8.37 9.01 3hj3B1 LEU 386 HA -0.09 0.14 0.90 -0.75 4.35 4.55 3hj3B1 LEU 386 HB2 -0.01 0.01 -0.11 -0.04 1.64 1.49 3hj3B1 LEU 386 HB3 0.03 -0.07 0.11 -0.04 1.64 1.67 3hj3B1 LEU 386 HG -0.64 0.04 -0.16 -0.04 1.64 0.83 3hj3B1 LEU 386 HD13 -0.44 0.01 -0.04 -0.04 0.93 0.42 3hj3B1 LEU 386 HD23 -1.07 -0.01 -0.12 -0.04 0.89 -0.36 3hj3B1 THR 387 H -0.02 0.26 0.17 -0.55 8.28 8.14 3hj3B1 THR 387 HA 0.14 0.24 1.14 -0.75 4.39 5.16 3hj3B1 THR 387 HB 0.00 -0.01 -0.12 -0.04 4.32 4.15 3hj3B1 THR 387 HG23 -0.15 0.01 -0.12 -0.04 1.22 0.92 3hj3B1 ALA 388 H 0.30 0.43 0.37 -0.55 8.40 8.96 3hj3B1 ALA 388 HA 0.33 0.17 0.80 -0.75 4.34 4.89 3hj3B1 ALA 388 HB3 0.34 0.01 0.01 -0.04 1.41 1.73 3hj3B1 TRP 389 H 0.42 0.08 0.20 -0.55 7.97 8.12 3hj3B1 TRP 389 HA 0.07 0.09 0.64 -0.75 4.62 4.66 3hj3B1 TRP 389 HB2 0.10 -0.02 0.13 -0.04 3.23 3.40 3hj3B1 TRP 389 HB3 0.09 0.00 0.19 -0.04 3.23 3.47 3hj3B1 TRP 389 HD1 0.06 -0.01 -0.06 -0.04 7.22 7.17 3hj3B1 TRP 389 HE1 0.04 0.00 -0.04 -0.04 10.20 10.16 3hj3B1 TRP 389 HE3 0.06 -0.02 -0.05 -0.04 7.59 7.54 3hj3B1 TRP 389 HZ2 0.04 0.00 -0.02 -0.04 7.44 7.42 3hj3B1 TRP 389 HZ3 0.05 0.15 -0.08 -0.04 7.13 7.21 3hj3B1 TRP 389 HH2 0.05 0.01 -0.03 -0.04 7.19 7.18 3hj3B1 ASN 390 H -0.30 0.29 0.10 -0.55 8.53 8.08 3hj3B1 ASN 390 HA 0.04 0.26 0.95 -0.75 4.76 5.26 3hj3B1 ASN 390 HB2 -0.13 0.08 -0.10 -0.04 2.88 2.69 3hj3B1 ASN 390 HB3 -0.22 0.02 0.18 -0.04 2.79 2.72 3hj3B1 ASN 390 HD21 -0.53 0.04 0.04 -0.04 7.03 6.54 3hj3B1 ASN 390 HD22 -0.86 -0.03 0.05 -0.04 7.74 6.86 3hj3B1 PRO 391 HA -0.37 0.06 0.42 -0.51 4.44 4.04 3hj3B1 PRO 391 HB2 -0.04 0.06 0.01 -0.04 2.28 2.26 3hj3B1 PRO 391 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 3hj3B1 PRO 391 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 3hj3B1 PRO 391 HG3 0.10 0.07 0.05 -0.04 2.03 2.22 3hj3B1 PRO 391 HD2 0.04 0.26 0.12 -0.04 3.68 4.06 3hj3B1 PRO 391 HD3 -0.30 0.10 -0.13 -0.04 3.65 3.28 3hj3B1 SER 392 H -0.10 0.09 -0.32 -0.55 8.46 7.59 3hj3B1 SER 392 HA -0.08 0.09 0.42 -0.75 4.49 4.17 3hj3B1 SER 392 HB2 -0.09 -0.03 0.05 -0.04 3.95 3.84 3hj3B1 SER 392 HB3 -0.07 0.05 0.03 -0.04 3.93 3.90 3hj3B1 ALA 393 H -0.20 0.59 -0.30 -0.55 8.40 7.93 3hj3B1 ALA 393 HA -0.13 0.22 1.00 -0.75 4.34 4.68 3hj3B1 ALA 393 HB3 -0.18 0.01 0.04 -0.04 1.41 1.24 3hj3B1 LEU 394 H -0.21 0.30 -0.07 -0.55 8.37 7.84 3hj3B1 LEU 394 HA -0.24 0.07 0.25 -0.75 4.35 3.67 3hj3B1 LEU 394 HB2 -0.19 0.01 0.12 -0.04 1.64 1.54 3hj3B1 LEU 394 HB3 -0.21 0.02 0.01 -0.04 1.64 1.42 3hj3B1 LEU 394 HG -0.48 0.06 0.05 -0.04 1.64 1.23 3hj3B1 LEU 394 HD13 -0.48 -0.00 0.00 -0.04 0.93 0.41 3hj3B1 LEU 394 HD23 -0.94 -0.02 -0.04 -0.04 0.89 -0.16 3hj3B1 SER 395 H -0.11 0.09 -0.10 -0.55 8.46 7.80 3hj3B1 SER 395 HA -0.05 0.12 0.31 -0.75 4.49 4.11 3hj3B1 SER 395 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 3hj3B1 SER 395 HB3 -0.05 -0.03 0.09 -0.04 3.93 3.90 3hj3B1 GLN 396 H -0.09 0.07 -0.34 -0.55 8.47 7.56 3hj3B1 GLN 396 HA -0.03 0.11 0.49 -0.75 4.36 4.17 3hj3B1 GLN 396 HB2 -0.18 0.04 -0.03 -0.04 2.15 1.94 3hj3B1 GLN 396 HB3 -0.06 -0.03 0.12 -0.04 2.02 2.01 3hj3B1 GLN 396 HG2 -0.04 -0.03 -0.02 -0.04 2.40 2.27 3hj3B1 GLN 396 HG3 -0.09 0.00 0.04 -0.04 2.39 2.31 3hj3B1 GLN 396 HE21 0.03 0.00 0.04 -0.04 6.97 7.00 3hj3B1 GLN 396 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 3hj3B1 MET 397 H -0.10 0.46 -0.59 -0.55 8.47 7.69 3hj3B1 MET 397 HA -0.17 -0.02 0.54 -0.75 4.52 4.12 3hj3B1 MET 397 HB2 -0.11 0.28 0.02 -0.04 2.15 2.30 3hj3B1 MET 397 HB3 -0.07 -0.08 -0.23 -0.04 2.03 1.61 3hj3B1 MET 397 HG2 -0.23 -0.16 -0.53 -0.04 2.63 1.67 3hj3B1 MET 397 HG3 -0.21 0.28 -0.11 -0.04 2.56 2.48 3hj3B1 MET 397 HE3 -0.21 -0.06 0.12 -0.04 2.10 1.91 3hj3B1 ALA 398 H 0.01 0.57 0.33 -0.55 8.40 8.77 3hj3B1 ALA 398 HA 0.17 0.06 0.29 -0.75 4.34 4.11 3hj3B1 ALA 398 HB3 0.26 -0.02 0.18 -0.04 1.41 1.80 3hj3B1 LEU 399 H 0.14 0.08 -0.43 -0.55 8.37 7.61 3hj3B1 LEU 399 HA 0.16 0.19 0.59 -0.75 4.35 4.54 3hj3B1 LEU 399 HB2 0.22 -0.04 -0.41 -0.04 1.64 1.36 3hj3B1 LEU 399 HB3 0.29 -0.12 -0.13 -0.04 1.64 1.64 3hj3B1 LEU 399 HG 0.12 0.12 -0.09 -0.04 1.64 1.75 3hj3B1 LEU 399 HD13 0.10 0.02 0.06 -0.04 0.93 1.08 3hj3B1 LEU 399 HD23 -0.10 -0.06 -0.09 -0.04 0.89 0.61 3hj3B1 PRO 400 HA -0.06 0.12 0.53 -0.51 4.44 4.52 3hj3B1 PRO 400 HB2 0.25 0.01 -0.00 -0.04 2.28 2.49 3hj3B1 PRO 400 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.99 3hj3B1 PRO 400 HG2 0.11 0.00 0.04 -0.04 2.03 2.14 3hj3B1 PRO 400 HG3 0.01 0.13 0.01 -0.04 2.03 2.14 3hj3B1 PRO 400 HD2 0.13 0.03 0.15 -0.04 3.68 3.94 3hj3B1 PRO 400 HD3 0.10 0.24 0.13 -0.04 3.65 4.08 3hj3B1 PRO 401 HA -0.20 -0.06 0.28 -0.51 4.44 3.96 3hj3B1 PRO 401 HB2 0.11 0.04 -0.28 -0.04 2.28 2.11 3hj3B1 PRO 401 HB3 -0.66 0.01 0.03 -0.04 2.02 1.36 3hj3B1 PRO 401 HG2 0.62 -0.04 -0.08 -0.04 2.03 2.49 3hj3B1 PRO 401 HG3 0.08 0.26 -0.15 -0.04 2.03 2.18 3hj3B1 PRO 401 HD2 -0.09 0.05 0.17 -0.04 3.68 3.77 3hj3B1 PRO 401 HD3 -0.18 0.20 0.21 -0.04 3.65 3.84 3hj3B1 CYS 402 H 0.52 0.03 0.12 -0.55 8.50 8.61 3hj3B1 CYS 402 HA 0.23 0.20 0.97 -0.75 4.58 5.23 3hj3B1 CYS 402 HB2 0.37 -0.10 0.11 -0.04 2.97 3.30 3hj3B1 CYS 402 HB3 0.22 0.30 0.14 -0.04 2.97 3.59 3hj3B1 HIS 403 H 0.22 0.07 0.08 -0.55 8.41 8.23 3hj3B1 HIS 403 HA 0.16 0.14 0.88 -0.75 4.63 5.05 3hj3B1 HIS 403 HB2 0.25 0.07 -0.05 -0.04 3.26 3.49 3hj3B1 HIS 403 HB3 0.16 0.02 0.03 -0.04 3.20 3.36 3hj3B1 HIS 403 HD2 0.19 -0.03 0.04 -0.04 6.97 7.13 3hj3B1 HIS 403 HE1 -0.98 0.02 -0.04 -0.04 7.75 6.70 3hj3B1 VAL 404 H 0.24 0.47 0.27 -0.55 8.24 8.67 3hj3B1 VAL 404 HA 0.33 0.02 0.22 -0.75 4.13 3.95 3hj3B1 VAL 404 HB 0.20 0.10 0.17 -0.04 2.12 2.54 3hj3B1 VAL 404 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.87 3hj3B1 VAL 404 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 3hj3B1 LEU 405 H 0.20 0.36 0.25 -0.55 8.37 8.63 3hj3B1 LEU 405 HA 0.15 0.30 1.01 -0.75 4.35 5.05 3hj3B1 LEU 405 HB2 0.10 -0.03 -0.19 -0.04 1.64 1.48 3hj3B1 LEU 405 HB3 0.10 -0.07 0.05 -0.04 1.64 1.68 3hj3B1 LEU 405 HG 0.06 0.19 0.14 -0.04 1.64 1.99 3hj3B1 LEU 405 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 3hj3B1 LEU 405 HD23 0.03 -0.01 -0.37 -0.04 0.89 0.51 3hj3B1 SER 406 H 0.07 0.75 0.43 -0.55 8.46 9.17 3hj3B1 SER 406 HA -0.07 0.20 1.11 -0.75 4.49 4.97 3hj3B1 SER 406 HB2 -0.24 0.14 0.17 -0.04 3.95 3.98 3hj3B1 SER 406 HB3 -0.06 -0.10 -0.09 -0.04 3.93 3.64 3hj3B1 GLN 407 H -0.27 0.59 0.43 -0.55 8.47 8.68 3hj3B1 GLN 407 HA 0.02 0.33 1.05 -0.75 4.36 5.01 3hj3B1 GLN 407 HB2 -0.01 -0.08 -0.06 -0.04 2.15 1.95 3hj3B1 GLN 407 HB3 -0.04 -0.09 0.02 -0.04 2.02 1.88 3hj3B1 GLN 407 HG2 0.10 0.13 0.11 -0.04 2.40 2.70 3hj3B1 GLN 407 HG3 0.06 0.02 0.02 -0.04 2.39 2.45 3hj3B1 GLN 407 HE21 0.07 -0.05 -0.03 -0.04 6.97 6.92 3hj3B1 GLN 407 HE22 0.12 0.07 -0.05 -0.04 7.69 7.80 3hj3B1 TYR 408 H 0.23 0.52 0.34 -0.55 8.29 8.83 3hj3B1 TYR 408 HA 0.06 0.36 1.13 -0.75 4.56 5.36 3hj3B1 TYR 408 HB2 0.02 -0.03 -0.01 -0.04 3.06 3.00 3hj3B1 TYR 408 HB3 -0.02 -0.01 0.07 -0.04 2.98 2.98 3hj3B1 TYR 408 HD2 0.03 0.09 -0.22 -0.04 7.15 7.02 3hj3B1 TYR 408 HE2 0.02 -0.04 -0.20 -0.04 6.85 6.59 3hj3B1 TYR 409 H 0.15 0.28 0.25 -0.55 8.29 8.42 3hj3B1 TYR 409 HA -0.00 0.22 0.92 -0.75 4.56 4.94 3hj3B1 TYR 409 HB2 0.02 0.05 -0.37 -0.04 3.06 2.72 3hj3B1 TYR 409 HB3 -0.01 -0.11 -0.01 -0.04 2.98 2.81 3hj3B1 TYR 409 HD2 0.00 -0.04 -0.18 -0.04 7.15 6.90 3hj3B1 TYR 409 HE2 -0.00 -0.07 -0.11 -0.04 6.85 6.63 3hj3B1 VAL 410 H -0.47 0.36 0.19 -0.55 8.24 7.77 3hj3B1 VAL 410 HA -0.32 0.23 0.92 -0.75 4.13 4.21 3hj3B1 VAL 410 HB -0.36 0.03 0.12 -0.04 2.12 1.87 3hj3B1 VAL 410 HG13 -0.63 0.05 -0.11 -0.04 0.97 0.24 3hj3B1 VAL 410 HG23 -0.45 0.02 0.03 -0.04 0.95 0.51 3hj3B1 THR 411 H -0.10 0.69 0.33 -0.55 8.28 8.65 3hj3B1 THR 411 HA 0.05 0.08 0.42 -0.75 4.39 4.19 3hj3B1 THR 411 HB 0.08 -0.07 0.13 -0.04 4.32 4.41 3hj3B1 THR 411 HG23 0.16 0.07 -0.00 -0.04 1.22 1.41 3hj3B1 ASN 412 H 0.03 0.12 0.17 -0.55 8.53 8.30 3hj3B1 ASN 412 HA -0.03 0.19 0.57 -0.75 4.76 4.74 3hj3B1 ASN 412 HB2 0.03 -0.05 0.14 -0.04 2.88 2.95 3hj3B1 ASN 412 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 3hj3B1 ASN 412 HD21 0.02 0.02 0.03 -0.04 7.03 7.05 3hj3B1 ASN 412 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 3hj3B1 ASP 413 H 0.02 0.00 -0.24 -0.55 8.40 7.63 3hj3B1 ASP 413 HA 0.02 0.25 0.83 -0.75 4.63 4.97 3hj3B1 ASP 413 HB2 0.03 0.05 0.15 -0.04 2.71 2.91 3hj3B1 ASP 413 HB3 0.03 -0.00 0.02 -0.04 2.70 2.71 3hj3B1 ASN 414 H -0.03 0.39 -0.61 -0.55 8.53 7.73 3hj3B1 ASN 414 HA -0.10 0.15 0.24 -0.75 4.76 4.29 3hj3B1 ASN 414 HB2 0.09 0.07 -0.20 -0.04 2.88 2.80 3hj3B1 ASN 414 HB3 0.26 0.05 0.20 -0.04 2.79 3.25 3hj3B1 ASN 414 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 3hj3B1 ASN 414 HD22 0.06 -0.02 -0.13 -0.04 7.74 7.61 3hj3B1 CYS 415 H -0.04 -0.06 -0.13 -0.55 8.50 7.72 3hj3B1 CYS 415 HA 0.04 0.25 1.00 -0.75 4.58 5.12 3hj3B1 CYS 415 HB2 0.02 -0.18 -0.04 -0.04 2.97 2.73 3hj3B1 CYS 415 HB3 0.03 0.04 -0.30 -0.04 2.97 2.70 3hj3B1 LEU 416 H 0.04 0.86 0.32 -0.55 8.37 9.04 3hj3B1 LEU 416 HA -0.06 0.20 0.82 -0.75 4.35 4.56 3hj3B1 LEU 416 HB2 0.08 0.05 -0.08 -0.04 1.64 1.65 3hj3B1 LEU 416 HB3 0.10 -0.01 0.07 -0.04 1.64 1.76 3hj3B1 LEU 416 HG 0.16 0.01 -0.21 -0.04 1.64 1.57 3hj3B1 LEU 416 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 3hj3B1 LEU 416 HD23 0.10 0.03 -0.17 -0.04 0.89 0.80 3hj3B1 SER 417 H 0.10 0.61 0.41 -0.55 8.46 9.03 3hj3B1 SER 417 HA 0.05 0.12 1.12 -0.75 4.49 5.02 3hj3B1 SER 417 HB2 0.14 0.08 0.14 -0.04 3.95 4.27 3hj3B1 SER 417 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 3hj3B1 CYS 418 H -0.01 0.77 0.49 -0.55 8.50 9.20 3hj3B1 CYS 418 HA -0.28 0.36 1.24 -0.75 4.58 5.15 3hj3B1 CYS 418 HB2 0.12 -0.00 -0.10 -0.04 2.97 2.95 3hj3B1 CYS 418 HB3 0.03 -0.04 0.08 -0.04 2.97 3.00 3hj3B1 ASN 419 H -0.29 0.61 0.38 -0.55 8.53 8.68 3hj3B1 ASN 419 HA -0.18 0.25 0.96 -0.75 4.76 5.04 3hj3B1 ASN 419 HB2 -0.03 -0.05 0.12 -0.04 2.88 2.88 3hj3B1 ASN 419 HB3 0.16 0.00 -0.08 -0.04 2.79 2.83 3hj3B1 ASN 419 HD21 0.08 0.00 -0.10 -0.04 7.03 6.97 3hj3B1 ASN 419 HD22 0.10 0.00 -0.09 -0.04 7.74 7.72 3hj3B1 LEU 420 H -0.21 0.53 0.39 -0.55 8.37 8.53 3hj3B1 LEU 420 HA -0.13 0.26 1.17 -0.75 4.35 4.90 3hj3B1 LEU 420 HB2 -0.59 0.03 -0.10 -0.04 1.64 0.94 3hj3B1 LEU 420 HB3 -0.32 0.01 0.08 -0.04 1.64 1.36 3hj3B1 LEU 420 HG -0.14 -0.04 -0.51 -0.04 1.64 0.91 3hj3B1 LEU 420 HD13 -0.28 0.03 -0.11 -0.04 0.93 0.52 3hj3B1 LEU 420 HD23 -0.49 -0.02 -0.14 -0.04 0.89 0.20 3hj3B1 TYR 421 H 0.13 0.83 0.39 -0.55 8.29 9.08 3hj3B1 TYR 421 HA 0.10 0.23 1.08 -0.75 4.56 5.22 3hj3B1 TYR 421 HB2 0.06 0.02 0.03 -0.04 3.06 3.13 3hj3B1 TYR 421 HB3 0.02 -0.07 0.18 -0.04 2.98 3.07 3hj3B1 TYR 421 HD2 -0.01 -0.06 -0.16 -0.04 7.15 6.88 3hj3B1 TYR 421 HE2 -0.08 -0.01 -0.14 -0.04 6.85 6.58 3hj3B1 GLN 422 H -0.53 0.86 0.28 -0.55 8.47 8.54 3hj3B1 GLN 422 HA 0.03 0.23 1.01 -0.75 4.36 4.87 3hj3B1 GLN 422 HB2 -0.14 0.07 0.05 -0.04 2.15 2.10 3hj3B1 GLN 422 HB3 -0.00 0.02 -0.11 -0.04 2.02 1.89 3hj3B1 GLN 422 HG2 0.08 -0.05 -0.13 -0.04 2.40 2.27 3hj3B1 GLN 422 HG3 -0.08 -0.02 -0.37 -0.04 2.39 1.88 3hj3B1 GLN 422 HE21 0.00 -0.02 -0.16 -0.04 6.97 6.75 3hj3B1 GLN 422 HE22 -0.05 0.03 -0.21 -0.04 7.69 7.42 3hj3B1 ARG 423 H 0.06 0.35 0.25 -0.55 8.46 8.56 3hj3B1 ARG 423 HA 0.05 -0.02 0.48 -0.75 4.34 4.10 3hj3B1 ARG 423 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 3hj3B1 ARG 423 HB3 0.03 -0.00 0.15 -0.04 1.80 1.94 3hj3B1 ARG 423 HG2 0.07 0.10 0.24 -0.04 1.67 2.05 3hj3B1 ARG 423 HG3 0.08 0.01 -0.10 -0.04 1.67 1.62 3hj3B1 ARG 423 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.06 3hj3B1 ARG 423 HD3 -0.45 -0.04 0.02 -0.04 3.22 2.71 3hj3B1 SER 424 H 0.07 0.26 -0.08 -0.55 8.46 8.16 3hj3B1 SER 424 HA 0.14 0.29 0.98 -0.75 4.49 5.14 3hj3B1 SER 424 HB2 0.15 0.08 -0.10 -0.04 3.95 4.04 3hj3B1 SER 424 HB3 0.15 -0.01 0.02 -0.04 3.93 4.06 3hj3B1 CYS 425 H -0.08 0.49 0.17 -0.55 8.50 8.53 3hj3B1 CYS 425 HA 0.03 0.04 0.89 -0.75 4.58 4.78 3hj3B1 CYS 425 HB2 -0.01 0.06 -0.35 -0.04 2.97 2.63 3hj3B1 CYS 425 HB3 -0.08 0.08 -0.12 -0.04 2.97 2.80 3hj3B1 ASP 426 H 0.03 0.14 0.12 -0.55 8.40 8.14 3hj3B1 ASP 426 HA -0.17 0.25 0.65 -0.75 4.63 4.60 3hj3B1 ASP 426 HB2 0.21 0.17 0.16 -0.04 2.71 3.20 3hj3B1 ASP 426 HB3 0.11 -0.41 0.34 -0.04 2.70 2.69 3hj3B1 LEU 427 H -0.13 0.72 0.34 -0.55 8.37 8.75 3hj3B1 LEU 427 HA 0.11 0.03 0.35 -0.75 4.35 4.08 3hj3B1 LEU 427 HB2 -0.02 0.07 0.06 -0.04 1.64 1.71 3hj3B1 LEU 427 HB3 0.01 0.05 -0.10 -0.04 1.64 1.56 3hj3B1 LEU 427 HG -0.11 0.06 -0.13 -0.04 1.64 1.43 3hj3B1 LEU 427 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 3hj3B1 LEU 427 HD23 -0.08 0.02 -0.17 -0.04 0.89 0.62 3hj3B1 GLY 428 H 0.17 0.06 0.02 -0.55 8.43 8.14 3hj3B1 GLY 428 HA2 0.14 0.13 0.38 -0.51 4.01 4.16 3hj3B1 GLY 428 HA3 0.22 -0.03 0.28 -0.51 4.01 3.96 3hj3B1 LEU 429 H 0.17 -0.10 -0.26 -0.55 8.37 7.64 3hj3B1 LEU 429 HA 0.02 0.37 1.03 -0.75 4.35 5.01 3hj3B1 LEU 429 HB2 0.14 -0.08 -0.00 -0.04 1.64 1.66 3hj3B1 LEU 429 HB3 -0.05 -0.01 -0.07 -0.04 1.64 1.47 3hj3B1 LEU 429 HG -0.12 -0.02 -0.03 -0.04 1.64 1.42 3hj3B1 LEU 429 HD13 -0.07 0.03 -0.13 -0.04 0.93 0.71 3hj3B1 LEU 429 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 3hj3B1 GLY 430 H 0.07 0.02 0.16 -0.55 8.43 8.13 3hj3B1 GLY 430 HA2 -0.04 0.08 0.44 -0.51 4.01 3.98 3hj3B1 GLY 430 HA3 0.06 -0.02 0.36 -0.51 4.01 3.89 3hj3B1 SER 431 H 0.10 0.64 -0.04 -0.55 8.46 8.61 3hj3B1 SER 431 HA 0.08 -0.03 0.29 -0.75 4.49 4.07 3hj3B1 SER 431 HB2 0.15 0.09 0.07 -0.04 3.95 4.22 3hj3B1 SER 431 HB3 0.27 0.16 0.00 -0.04 3.93 4.32 3hj3B1 PRO 432 HA -0.23 0.04 0.45 -0.51 4.44 4.19 3hj3B1 PRO 432 HB2 0.10 0.03 -0.05 -0.04 2.28 2.32 3hj3B1 PRO 432 HB3 -0.15 -0.01 0.07 -0.04 2.02 1.88 3hj3B1 PRO 432 HG2 -0.01 0.19 0.03 -0.04 2.03 2.20 3hj3B1 PRO 432 HG3 -0.41 0.01 0.01 -0.04 2.03 1.60 3hj3B1 PRO 432 HD2 0.09 0.20 -0.49 -0.04 3.68 3.43 3hj3B1 PRO 432 HD3 0.12 0.38 -0.05 -0.04 3.65 4.06 3hj3B1 PHE 433 H 0.29 0.29 -0.54 -0.55 8.34 7.83 3hj3B1 PHE 433 HA -0.04 0.03 0.50 -0.75 4.62 4.36 3hj3B1 PHE 433 HB2 0.01 0.14 0.20 -0.04 3.15 3.45 3hj3B1 PHE 433 HB3 0.02 -0.05 -0.07 -0.04 3.06 2.93 3hj3B1 PHE 433 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.18 3hj3B1 PHE 433 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.17 3hj3B1 PHE 433 HZ -0.05 -0.07 -0.03 -0.04 7.32 7.13 3hj3B1 ASN 434 H 0.14 0.55 -0.02 -0.55 8.53 8.65 3hj3B1 ASN 434 HA 0.13 -0.02 0.38 -0.75 4.76 4.50 3hj3B1 ASN 434 HB2 0.06 0.11 0.13 -0.04 2.88 3.13 3hj3B1 ASN 434 HB3 0.04 -0.01 -0.10 -0.04 2.79 2.68 3hj3B1 ASN 434 HD21 0.19 -0.07 -0.10 -0.04 7.03 7.02 3hj3B1 ASN 434 HD22 0.09 0.01 -0.14 -0.04 7.74 7.66 3hj3B1 ILE 435 H -0.08 0.59 -0.09 -0.55 8.25 8.11 3hj3B1 ILE 435 HA -0.22 0.02 0.35 -0.75 4.18 3.58 3hj3B1 ILE 435 HB -0.40 0.02 0.11 -0.04 1.89 1.59 3hj3B1 ILE 435 HG12 -0.30 -0.02 -0.06 -0.04 1.49 1.07 3hj3B1 ILE 435 HG13 -0.12 0.07 0.03 -0.04 1.21 1.15 3hj3B1 ILE 435 HG23 -1.09 0.01 -0.10 -0.04 0.93 -0.29 3hj3B1 ILE 435 HD13 -0.19 -0.02 -0.11 -0.04 0.88 0.52 3hj3B1 ALA 436 H -0.24 0.40 -0.18 -0.55 8.40 7.84 3hj3B1 ALA 436 HA -0.42 0.05 0.33 -0.75 4.34 3.54 3hj3B1 ALA 436 HB3 -0.18 0.01 0.05 -0.04 1.41 1.25 3hj3B1 SER 437 H -0.05 0.74 -0.17 -0.55 8.46 8.43 3hj3B1 SER 437 HA -0.02 -0.03 0.27 -0.75 4.49 3.95 3hj3B1 SER 437 HB2 0.02 0.23 0.10 -0.04 3.95 4.27 3hj3B1 SER 437 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 3hj3B1 TYR 438 H 0.17 0.66 -0.17 -0.55 8.29 8.40 3hj3B1 TYR 438 HA 0.09 -0.02 0.32 -0.75 4.56 4.19 3hj3B1 TYR 438 HB2 -0.04 0.20 0.04 -0.04 3.06 3.22 3hj3B1 TYR 438 HB3 0.01 -0.01 -0.09 -0.04 2.98 2.85 3hj3B1 TYR 438 HD2 0.04 0.11 -0.02 -0.04 7.15 7.24 3hj3B1 TYR 438 HE2 -0.13 -0.02 -0.10 -0.04 6.85 6.56 3hj3B1 ALA 439 H -0.00 0.55 -0.18 -0.55 8.40 8.22 3hj3B1 ALA 439 HA 0.04 0.04 0.57 -0.75 4.34 4.24 3hj3B1 ALA 439 HB3 -0.16 0.04 0.09 -0.04 1.41 1.35 3hj3B1 ILE 440 H 0.17 0.56 -0.26 -0.55 8.25 8.17 3hj3B1 ILE 440 HA 0.14 0.03 0.14 -0.75 4.18 3.74 3hj3B1 ILE 440 HB 0.10 0.17 0.10 -0.04 1.89 2.22 3hj3B1 ILE 440 HG12 -0.04 -0.04 -0.06 -0.04 1.49 1.31 3hj3B1 ILE 440 HG13 0.34 0.11 -0.00 -0.04 1.21 1.62 3hj3B1 ILE 440 HG23 0.17 -0.03 -0.20 -0.04 0.93 0.83 3hj3B1 ILE 440 HD13 0.20 -0.03 -0.12 -0.04 0.88 0.89 3hj3B1 LEU 441 H 0.04 0.51 -0.02 -0.55 8.37 8.35 3hj3B1 LEU 441 HA 0.00 0.01 0.42 -0.75 4.35 4.03 3hj3B1 LEU 441 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 3hj3B1 LEU 441 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 3hj3B1 LEU 441 HG -0.00 0.03 -0.39 -0.04 1.64 1.23 3hj3B1 LEU 441 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 3hj3B1 LEU 441 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.66 3hj3B1 THR 442 H 0.14 0.58 -0.24 -0.55 8.28 8.21 3hj3B1 THR 442 HA 0.13 -0.03 0.35 -0.75 4.39 4.09 3hj3B1 THR 442 HB 0.12 0.13 0.07 -0.04 4.32 4.60 3hj3B1 THR 442 HG23 0.16 -0.03 -0.19 -0.04 1.22 1.12 3hj3B1 MET 443 H 0.11 0.56 -0.25 -0.55 8.47 8.34 3hj3B1 MET 443 HA 0.11 0.03 0.43 -0.75 4.52 4.34 3hj3B1 MET 443 HB2 0.09 0.06 0.13 -0.04 2.15 2.40 3hj3B1 MET 443 HB3 0.00 -0.05 0.03 -0.04 2.03 1.97 3hj3B1 MET 443 HG2 0.03 -0.03 0.03 -0.04 2.63 2.62 3hj3B1 MET 443 HG3 0.09 0.29 0.04 -0.04 2.56 2.94 3hj3B1 MET 443 HE3 0.04 -0.01 0.03 -0.04 2.10 2.12 3hj3B1 MET 444 H 0.09 0.68 -0.07 -0.55 8.47 8.62 3hj3B1 MET 444 HA -0.12 -0.03 0.41 -0.75 4.52 4.02 3hj3B1 MET 444 HB2 -0.10 0.10 0.20 -0.04 2.15 2.31 3hj3B1 MET 444 HB3 -0.17 -0.07 0.01 -0.04 2.03 1.75 3hj3B1 MET 444 HG2 -2.03 -0.08 0.02 -0.04 2.63 0.49 3hj3B1 MET 444 HG3 -0.27 0.15 0.05 -0.04 2.56 2.45 3hj3B1 MET 444 HE3 -0.13 -0.02 -0.11 -0.04 2.10 1.80 3hj3B1 LEU 445 H 0.01 0.88 -0.00 -0.55 8.37 8.71 3hj3B1 LEU 445 HA -0.00 -0.05 0.31 -0.75 4.35 3.85 3hj3B1 LEU 445 HB2 -0.02 0.08 0.08 -0.04 1.64 1.75 3hj3B1 LEU 445 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.45 3hj3B1 LEU 445 HG -0.11 0.02 -0.03 -0.04 1.64 1.48 3hj3B1 LEU 445 HD13 -0.47 -0.02 -0.19 -0.04 0.93 0.21 3hj3B1 LEU 445 HD23 -0.19 -0.02 -0.06 -0.04 0.89 0.58 3hj3B1 ALA 446 H 0.10 0.63 -0.38 -0.55 8.40 8.20 3hj3B1 ALA 446 HA 0.18 -0.07 0.17 -0.75 4.34 3.87 3hj3B1 ALA 446 HB3 0.14 0.06 -0.15 -0.04 1.41 1.42 3hj3B1 GLN 447 H 0.16 0.59 0.02 -0.55 8.47 8.69 3hj3B1 GLN 447 HA 0.10 0.07 0.54 -0.75 4.36 4.31 3hj3B1 GLN 447 HB2 0.30 0.05 0.16 -0.04 2.15 2.62 3hj3B1 GLN 447 HB3 0.20 -0.02 0.11 -0.04 2.02 2.27 3hj3B1 GLN 447 HG2 0.10 0.02 0.04 -0.04 2.40 2.51 3hj3B1 GLN 447 HG3 0.22 -0.02 0.05 -0.04 2.39 2.61 3hj3B1 GLN 447 HE21 0.09 0.24 0.15 -0.04 6.97 7.41 3hj3B1 GLN 447 HE22 0.35 -0.02 -0.01 -0.04 7.69 7.96 3hj3B1 VAL 448 H 0.09 0.54 -0.07 -0.55 8.24 8.25 3hj3B1 VAL 448 HA 0.00 0.04 0.24 -0.75 4.13 3.66 3hj3B1 VAL 448 HB 0.05 0.14 0.06 -0.04 2.12 2.32 3hj3B1 VAL 448 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 3hj3B1 VAL 448 HG23 0.07 -0.04 -0.14 -0.04 0.95 0.80 3hj3B1 CYS 449 H -0.03 0.37 -0.36 -0.55 8.50 7.93 3hj3B1 CYS 449 HA -0.13 0.15 0.87 -0.75 4.58 4.73 3hj3B1 CYS 449 HB2 -0.01 0.01 -0.05 -0.04 2.97 2.88 3hj3B1 CYS 449 HB3 -0.12 -0.02 -0.01 -0.04 2.97 2.78 3hj3B1 GLY 450 H -0.14 0.39 -0.22 -0.55 8.43 7.91 3hj3B1 GLY 450 HA2 -0.13 -0.02 0.33 -0.51 4.01 3.68 3hj3B1 GLY 450 HA3 -0.31 0.05 0.66 -0.51 4.01 3.90 3hj3B1 TYR 451 H -0.05 0.79 0.18 -0.55 8.29 8.66 3hj3B1 TYR 451 HA 0.02 0.25 1.07 -0.75 4.56 5.14 3hj3B1 TYR 451 HB2 0.02 -0.12 -0.12 -0.04 3.06 2.79 3hj3B1 TYR 451 HB3 0.01 0.03 0.01 -0.04 2.98 2.98 3hj3B1 TYR 451 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 3hj3B1 TYR 451 HE2 -0.04 -0.07 -0.12 -0.04 6.85 6.58 3hj3B1 GLU 452 H 0.17 0.58 0.42 -0.55 8.60 9.23 3hj3B1 GLU 452 HA 0.09 0.20 0.92 -0.75 4.29 4.75 3hj3B1 GLU 452 HB2 0.07 -0.03 0.05 -0.04 2.09 2.13 3hj3B1 GLU 452 HB3 0.06 0.05 0.12 -0.04 1.99 2.18 3hj3B1 GLU 452 HG2 0.08 -0.01 -0.27 -0.04 2.34 2.10 3hj3B1 GLU 452 HG3 0.07 0.02 -0.00 -0.04 2.34 2.38 3hj3B1 PRO 453 HA 0.07 0.08 0.55 -0.51 4.44 4.62 3hj3B1 PRO 453 HB2 0.02 0.16 -0.10 -0.04 2.28 2.31 3hj3B1 PRO 453 HB3 0.04 -0.01 0.03 -0.04 2.02 2.03 3hj3B1 PRO 453 HG2 0.00 0.08 0.13 -0.04 2.03 2.20 3hj3B1 PRO 453 HG3 0.04 0.01 0.10 -0.04 2.03 2.13 3hj3B1 PRO 453 HD2 0.04 0.10 0.26 -0.04 3.68 4.03 3hj3B1 PRO 453 HD3 0.06 0.16 0.28 -0.04 3.65 4.11 3hj3B1 GLY 454 H 0.05 0.74 0.27 -0.55 8.43 8.93 3hj3B1 GLY 454 HA2 0.02 0.12 0.79 -0.51 4.01 4.42 3hj3B1 GLY 454 HA3 0.03 -0.05 0.20 -0.51 4.01 3.68 3hj3B1 GLU 455 H 0.01 0.15 0.22 -0.55 8.60 8.43 3hj3B1 GLU 455 HA -0.06 0.25 1.32 -0.75 4.29 5.05 3hj3B1 GLU 455 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.00 3hj3B1 GLU 455 HB3 -0.09 0.05 0.02 -0.04 1.99 1.93 3hj3B1 GLU 455 HG2 -0.11 -0.01 -0.04 -0.04 2.34 2.14 3hj3B1 GLU 455 HG3 -0.04 -0.09 -0.32 -0.04 2.34 1.85 3hj3B1 LEU 456 H -0.05 0.61 0.33 -0.55 8.37 8.72 3hj3B1 LEU 456 HA -0.05 0.41 1.16 -0.75 4.35 5.12 3hj3B1 LEU 456 HB2 -0.02 0.01 -0.04 -0.04 1.64 1.55 3hj3B1 LEU 456 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 3hj3B1 LEU 456 HG 0.01 -0.03 -0.41 -0.04 1.64 1.17 3hj3B1 LEU 456 HD13 -0.05 0.04 -0.16 -0.04 0.93 0.72 3hj3B1 LEU 456 HD23 -0.13 -0.03 -0.10 -0.04 0.89 0.60 3hj3B1 ALA 457 H -0.14 0.60 0.41 -0.55 8.40 8.72 3hj3B1 ALA 457 HA -0.21 0.33 1.20 -0.75 4.34 4.91 3hj3B1 ALA 457 HB3 -0.33 -0.02 0.06 -0.04 1.41 1.08 3hj3B1 ILE 458 H -0.38 0.63 0.35 -0.55 8.25 8.30 3hj3B1 ILE 458 HA -0.35 0.19 1.11 -0.75 4.18 4.38 3hj3B1 ILE 458 HB -0.02 -0.01 0.10 -0.04 1.89 1.91 3hj3B1 ILE 458 HG12 -0.16 0.04 -0.20 -0.04 1.49 1.14 3hj3B1 ILE 458 HG13 -0.03 0.01 -0.44 -0.04 1.21 0.71 3hj3B1 ILE 458 HG23 -0.08 -0.02 -0.27 -0.04 0.93 0.52 3hj3B1 ILE 458 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 3hj3B1 PHE 459 H -0.18 0.69 0.39 -0.55 8.34 8.69 3hj3B1 PHE 459 HA -0.09 0.28 1.09 -0.75 4.62 5.14 3hj3B1 PHE 459 HB2 0.03 -0.06 0.23 -0.04 3.15 3.32 3hj3B1 PHE 459 HB3 0.02 0.04 0.05 -0.04 3.06 3.13 3hj3B1 PHE 459 HD2 0.00 0.05 -0.12 -0.04 7.28 7.17 3hj3B1 PHE 459 HE2 -0.03 0.00 -0.12 -0.04 7.38 7.19 3hj3B1 PHE 459 HZ -0.04 0.01 -0.10 -0.04 7.32 7.15 3hj3B1 ILE 460 H -0.04 0.80 0.37 -0.55 8.25 8.84 3hj3B1 ILE 460 HA -0.27 0.25 0.90 -0.75 4.18 4.30 3hj3B1 ILE 460 HB -0.07 -0.03 -0.08 -0.04 1.89 1.67 3hj3B1 ILE 460 HG12 -0.04 0.12 -0.21 -0.04 1.49 1.32 3hj3B1 ILE 460 HG13 -0.03 -0.03 -0.20 -0.04 1.21 0.91 3hj3B1 ILE 460 HG23 -0.07 -0.04 -0.39 -0.04 0.93 0.40 3hj3B1 ILE 460 HD13 -0.07 -0.04 -0.48 -0.04 0.88 0.25 3hj3B1 GLY 461 H -0.32 0.61 0.17 -0.55 8.43 8.35 3hj3B1 GLY 461 HA2 -0.33 0.06 0.80 -0.51 4.01 4.02 3hj3B1 GLY 461 HA3 0.10 0.03 0.45 -0.51 4.01 4.09 3hj3B1 ASP 462 H 0.16 0.83 0.29 -0.55 8.40 9.13 3hj3B1 ASP 462 HA 0.30 0.29 0.95 -0.75 4.63 5.41 3hj3B1 ASP 462 HB2 0.19 0.01 0.18 -0.04 2.71 3.04 3hj3B1 ASP 462 HB3 0.22 -0.14 0.36 -0.04 2.70 3.10 3hj3B1 ALA 463 H 0.08 0.57 0.09 -0.55 8.40 8.60 3hj3B1 ALA 463 HA -0.12 0.08 0.90 -0.75 4.34 4.44 3hj3B1 ALA 463 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.28 3hj3B1 HIS 464 H -0.51 0.39 0.31 -0.55 8.41 8.06 3hj3B1 HIS 464 HA -0.03 0.39 1.10 -0.75 4.63 5.34 3hj3B1 HIS 464 HB2 -0.17 0.00 -0.14 -0.04 3.26 2.91 3hj3B1 HIS 464 HB3 -0.08 0.03 -0.31 -0.04 3.20 2.80 3hj3B1 HIS 464 HD2 -0.64 -0.13 -0.31 -0.04 6.97 5.84 3hj3B1 HIS 464 HE1 -0.02 -0.08 -0.05 -0.04 7.75 7.56 3hj3B1 ILE 465 H 0.09 0.66 0.34 -0.55 8.25 8.79 3hj3B1 ILE 465 HA 0.06 -0.09 0.96 -0.75 4.18 4.35 3hj3B1 ILE 465 HB 0.12 0.07 0.13 -0.04 1.89 2.17 3hj3B1 ILE 465 HG12 0.04 -0.12 -0.01 -0.04 1.49 1.36 3hj3B1 ILE 465 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.95 3hj3B1 ILE 465 HG23 0.14 0.03 -0.13 -0.04 0.93 0.93 3hj3B1 ILE 465 HD13 -0.01 0.04 -0.06 -0.04 0.88 0.81 3hj3B1 TYR 466 H 0.12 0.02 0.15 -0.55 8.29 8.02 3hj3B1 TYR 466 HA -0.04 0.28 0.67 -0.75 4.56 4.71 3hj3B1 TYR 466 HB2 -0.78 -0.05 0.10 -0.04 3.06 2.29 3hj3B1 TYR 466 HB3 -0.38 -0.05 -0.02 -0.04 2.98 2.48 3hj3B1 TYR 466 HD2 -0.08 0.02 -0.04 -0.04 7.15 7.01 3hj3B1 TYR 466 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 3hj3B1 GLU 467 H 0.12 0.64 0.26 -0.55 8.60 9.08 3hj3B1 GLU 467 HA 0.27 0.11 0.36 -0.75 4.29 4.27 3hj3B1 GLU 467 HB2 0.32 0.04 0.07 -0.04 2.09 2.49 3hj3B1 GLU 467 HB3 0.12 0.14 0.02 -0.04 1.99 2.24 3hj3B1 GLU 467 HG2 0.09 -0.10 -0.01 -0.04 2.34 2.28 3hj3B1 GLU 467 HG3 0.13 -0.01 -0.30 -0.04 2.34 2.12 3hj3B1 ASN 468 H 0.05 0.12 -0.21 -0.55 8.53 7.94 3hj3B1 ASN 468 HA 0.10 0.17 0.65 -0.75 4.76 4.92 3hj3B1 ASN 468 HB2 0.07 0.02 0.18 -0.04 2.88 3.11 3hj3B1 ASN 468 HB3 0.03 0.02 0.08 -0.04 2.79 2.87 3hj3B1 ASN 468 HD21 -0.16 0.10 -0.13 -0.04 7.03 6.80 3hj3B1 ASN 468 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 3hj3B1 HIS 469 H 0.21 0.26 -0.77 -0.55 8.41 7.56 3hj3B1 HIS 469 HA 0.07 0.16 0.83 -0.75 4.63 4.93 3hj3B1 HIS 469 HB2 0.15 0.44 0.09 -0.04 3.26 3.90 3hj3B1 HIS 469 HB3 0.10 -0.06 0.06 -0.04 3.20 3.25 3hj3B1 HIS 469 HD2 0.05 0.24 -0.32 -0.04 6.97 6.90 3hj3B1 HIS 469 HE1 0.12 -0.09 -0.07 -0.04 7.75 7.66 3hj3B1 LEU 470 H 0.16 0.26 -0.00 -0.55 8.37 8.24 3hj3B1 LEU 470 HA 0.07 0.07 0.29 -0.75 4.35 4.03 3hj3B1 LEU 470 HB2 0.09 0.08 0.19 -0.04 1.64 1.96 3hj3B1 LEU 470 HB3 0.03 0.06 -0.00 -0.04 1.64 1.68 3hj3B1 LEU 470 HG -0.05 0.07 0.03 -0.04 1.64 1.65 3hj3B1 LEU 470 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 3hj3B1 LEU 470 HD23 0.08 0.03 0.05 -0.04 0.89 1.02 3hj3B1 THR 471 H 0.06 0.10 -0.23 -0.55 8.28 7.67 3hj3B1 THR 471 HA 0.02 0.14 0.34 -0.75 4.39 4.13 3hj3B1 THR 471 HB 0.02 0.05 -0.00 -0.04 4.32 4.35 3hj3B1 THR 471 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 3hj3B1 GLN 472 H 0.05 0.08 -0.25 -0.55 8.47 7.80 3hj3B1 GLN 472 HA 0.01 0.06 0.39 -0.75 4.36 4.07 3hj3B1 GLN 472 HB2 -0.02 0.04 0.16 -0.04 2.15 2.29 3hj3B1 GLN 472 HB3 -0.03 0.02 -0.06 -0.04 2.02 1.91 3hj3B1 GLN 472 HG2 -0.03 0.30 0.07 -0.04 2.40 2.70 3hj3B1 GLN 472 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 3hj3B1 GLN 472 HE21 0.12 0.30 0.17 -0.04 6.97 7.52 3hj3B1 GLN 472 HE22 0.05 -0.06 0.23 -0.04 7.69 7.86 3hj3B1 LEU 473 H 0.04 0.55 -0.06 -0.55 8.37 8.36 3hj3B1 LEU 473 HA 0.02 0.03 0.41 -0.75 4.35 4.05 3hj3B1 LEU 473 HB2 0.03 0.09 0.00 -0.04 1.64 1.72 3hj3B1 LEU 473 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 3hj3B1 LEU 473 HG 0.06 0.06 0.04 -0.04 1.64 1.76 3hj3B1 LEU 473 HD13 0.11 -0.04 -0.05 -0.04 0.93 0.90 3hj3B1 LEU 473 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 3hj3B1 LYS 474 H 0.01 0.48 -0.23 -0.55 8.42 8.13 3hj3B1 LYS 474 HA -0.02 0.06 0.46 -0.75 4.32 4.07 3hj3B1 LYS 474 HB2 0.00 0.17 0.18 -0.04 1.87 2.18 3hj3B1 LYS 474 HB3 -0.00 0.02 0.00 -0.04 1.79 1.76 3hj3B1 LYS 474 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.34 3hj3B1 LYS 474 HG3 -0.01 0.07 0.04 -0.04 1.46 1.51 3hj3B1 LYS 474 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 3hj3B1 LYS 474 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 3hj3B1 LYS 474 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.81 3hj3B1 LYS 474 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.79 3hj3B1 GLU 475 H -0.00 0.52 -0.19 -0.55 8.60 8.38 3hj3B1 GLU 475 HA -0.02 0.01 0.40 -0.75 4.29 3.93 3hj3B1 GLU 475 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.09 3hj3B1 GLU 475 HB3 -0.00 0.19 0.28 -0.04 1.99 2.42 3hj3B1 GLU 475 HG2 0.00 -0.08 0.00 -0.04 2.34 2.22 3hj3B1 GLU 475 HG3 -0.02 0.06 -0.21 -0.04 2.34 2.12 3hj3B1 GLN 476 H -0.01 0.48 0.02 -0.55 8.47 8.41 3hj3B1 GLN 476 HA -0.08 0.08 0.44 -0.75 4.36 4.05 3hj3B1 GLN 476 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 3hj3B1 GLN 476 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 3hj3B1 GLN 476 HG2 0.02 -0.01 -0.18 -0.04 2.40 2.18 3hj3B1 GLN 476 HG3 -0.01 0.23 -0.03 -0.04 2.39 2.54 3hj3B1 GLN 476 HE21 0.18 -0.04 -0.11 -0.04 6.97 6.96 3hj3B1 GLN 476 HE22 0.12 -0.09 -0.16 -0.04 7.69 7.51 3hj3B1 LEU 477 H -0.03 0.68 -0.17 -0.55 8.37 8.30 3hj3B1 LEU 477 HA -0.05 -0.06 0.37 -0.75 4.35 3.86 3hj3B1 LEU 477 HB2 -0.03 0.11 0.13 -0.04 1.64 1.81 3hj3B1 LEU 477 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.52 3hj3B1 LEU 477 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 3hj3B1 LEU 477 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.83 3hj3B1 LEU 477 HD23 -0.06 -0.02 0.06 -0.04 0.89 0.84 3hj3B1 SER 478 H -0.07 0.58 -0.60 -0.55 8.46 7.83 3hj3B1 SER 478 HA -0.04 0.08 0.70 -0.75 4.49 4.47 3hj3B1 SER 478 HB2 -0.03 -0.13 0.15 -0.04 3.95 3.91 3hj3B1 SER 478 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 3hj3B1 ARG 479 H -0.16 0.61 -0.11 -0.55 8.46 8.24 3hj3B1 ARG 479 HA -0.23 0.04 0.83 -0.75 4.34 4.23 3hj3B1 ARG 479 HB2 -0.56 0.01 0.15 -0.04 1.90 1.47 3hj3B1 ARG 479 HB3 -1.62 -0.04 0.02 -0.04 1.80 0.11 3hj3B1 ARG 479 HG2 -0.41 -0.08 -0.04 -0.04 1.67 1.10 3hj3B1 ARG 479 HG3 -0.24 0.08 -0.03 -0.04 1.67 1.43 3hj3B1 ARG 479 HD2 -0.22 -0.01 0.13 -0.04 3.22 3.08 3hj3B1 ARG 479 HD3 -0.59 0.00 0.07 -0.04 3.22 2.66 3hj3B1 THR 480 H -0.02 0.11 0.13 -0.55 8.28 7.96 3hj3B1 THR 480 HA -0.03 0.08 0.38 -0.75 4.39 4.06 3hj3B1 THR 480 HB 0.10 -0.02 0.10 -0.04 4.32 4.46 3hj3B1 THR 480 HG23 0.05 0.03 -0.03 -0.04 1.22 1.23 3hj3B1 PRO 481 HA -0.01 0.05 0.38 -0.51 4.44 4.35 3hj3B1 PRO 481 HB2 -0.60 0.02 -0.07 -0.04 2.28 1.59 3hj3B1 PRO 481 HB3 -0.41 -0.06 0.05 -0.04 2.02 1.56 3hj3B1 PRO 481 HG2 -0.57 0.01 -0.02 -0.04 2.03 1.41 3hj3B1 PRO 481 HG3 -1.13 -0.03 -0.04 -0.04 2.03 0.78 3hj3B1 PRO 481 HD2 -0.13 0.07 0.16 -0.04 3.68 3.74 3hj3B1 PRO 481 HD3 -0.24 0.24 0.16 -0.04 3.65 3.77 3hj3B1 ARG 482 H 0.03 0.06 0.10 -0.55 8.46 8.10 3hj3B1 ARG 482 HA 0.02 0.17 0.71 -0.75 4.34 4.48 3hj3B1 ARG 482 HB2 0.05 0.01 0.05 -0.04 1.90 1.96 3hj3B1 ARG 482 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 3hj3B1 ARG 482 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 3hj3B1 ARG 482 HG3 0.09 0.02 -0.25 -0.04 1.67 1.48 3hj3B1 ARG 482 HD2 -0.13 0.13 0.00 -0.04 3.22 3.18 3hj3B1 ARG 482 HD3 -0.09 -0.07 -0.04 -0.04 3.22 2.97 3hj3B1 PRO 483 HA -0.31 -0.06 0.35 -0.51 4.44 3.91 3hj3B1 PRO 483 HB2 -0.05 0.13 -0.10 -0.04 2.28 2.23 3hj3B1 PRO 483 HB3 -0.15 -0.05 -0.03 -0.04 2.02 1.75 3hj3B1 PRO 483 HG2 0.01 0.04 -0.02 -0.04 2.03 2.03 3hj3B1 PRO 483 HG3 -0.06 0.06 -0.08 -0.04 2.03 1.91 3hj3B1 PRO 483 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 3hj3B1 PRO 483 HD3 -0.05 0.11 0.07 -0.04 3.65 3.74 3hj3B1 PHE 484 H -0.13 -0.07 0.19 -0.55 8.34 7.78 3hj3B1 PHE 484 HA 0.12 0.13 0.45 -0.75 4.62 4.57 3hj3B1 PHE 484 HB2 -0.03 -0.15 0.12 -0.04 3.15 3.04 3hj3B1 PHE 484 HB3 0.03 0.26 0.07 -0.04 3.06 3.38 3hj3B1 PHE 484 HD2 0.06 0.14 0.06 -0.04 7.28 7.50 3hj3B1 PHE 484 HE2 0.18 -0.10 -0.25 -0.04 7.38 7.17 3hj3B1 PHE 484 HZ 0.21 -0.01 -0.19 -0.04 7.32 7.29 3hj3B1 PRO 485 HA 0.14 0.21 0.51 -0.51 4.44 4.79 3hj3B1 PRO 485 HB2 0.08 0.17 0.02 -0.04 2.28 2.51 3hj3B1 PRO 485 HB3 0.25 -0.08 -0.19 -0.04 2.02 1.96 3hj3B1 PRO 485 HG2 0.13 -0.03 -0.06 -0.04 2.03 2.03 3hj3B1 PRO 485 HG3 0.03 -0.04 0.03 -0.04 2.03 2.01 3hj3B1 PRO 485 HD2 0.23 0.21 0.34 -0.04 3.68 4.41 3hj3B1 PRO 485 HD3 0.47 0.16 0.23 -0.04 3.65 4.48 3hj3B1 GLN 486 H 0.03 0.68 0.32 -0.55 8.47 8.95 3hj3B1 GLN 486 HA 0.01 0.10 0.73 -0.75 4.36 4.44 3hj3B1 GLN 486 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.16 3hj3B1 GLN 486 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.91 3hj3B1 GLN 486 HG2 0.03 0.02 -0.19 -0.04 2.40 2.22 3hj3B1 GLN 486 HG3 0.02 -0.10 -0.20 -0.04 2.39 2.06 3hj3B1 GLN 486 HE21 0.01 0.66 0.03 -0.04 6.97 7.63 3hj3B1 GLN 486 HE22 0.02 -0.07 -0.18 -0.04 7.69 7.42 3hj3B1 LEU 487 H -0.16 0.32 0.05 -0.55 8.37 8.03 3hj3B1 LEU 487 HA -0.33 0.35 0.92 -0.75 4.35 4.54 3hj3B1 LEU 487 HB2 -0.84 -0.03 -0.16 -0.04 1.64 0.57 3hj3B1 LEU 487 HB3 -0.68 -0.00 0.06 -0.04 1.64 0.97 3hj3B1 LEU 487 HG -0.53 0.10 -0.04 -0.04 1.64 1.13 3hj3B1 LEU 487 HD13 -1.01 -0.02 -0.10 -0.04 0.93 -0.24 3hj3B1 LEU 487 HD23 -0.72 -0.02 -0.19 -0.04 0.89 -0.08 3hj3B1 LYS 488 H -0.28 0.63 0.34 -0.55 8.42 8.55 3hj3B1 LYS 488 HA -0.34 0.20 0.96 -0.75 4.32 4.38 3hj3B1 LYS 488 HB2 -0.12 -0.05 -0.01 -0.04 1.87 1.65 3hj3B1 LYS 488 HB3 -0.09 0.10 0.02 -0.04 1.79 1.78 3hj3B1 LYS 488 HG2 -0.12 -0.12 -0.34 -0.04 1.46 0.84 3hj3B1 LYS 488 HG3 -0.07 -0.01 -0.09 -0.04 1.46 1.25 3hj3B1 LYS 488 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 3hj3B1 LYS 488 HD3 -0.14 0.14 0.07 -0.04 1.68 1.71 3hj3B1 LYS 488 HE2 -0.07 -0.11 -0.15 -0.04 2.99 2.61 3hj3B1 LYS 488 HE3 -0.03 -0.09 -0.08 -0.04 2.99 2.75 3hj3B1 PHE 489 H -0.19 0.18 0.14 -0.55 8.34 7.92 3hj3B1 PHE 489 HA -0.03 0.22 0.96 -0.75 4.62 5.02 3hj3B1 PHE 489 HB2 0.07 0.02 0.13 -0.04 3.15 3.33 3hj3B1 PHE 489 HB3 0.16 0.04 0.10 -0.04 3.06 3.32 3hj3B1 PHE 489 HD2 0.05 0.07 -0.05 -0.04 7.28 7.31 3hj3B1 PHE 489 HE2 -0.12 0.00 -0.28 -0.04 7.38 6.94 3hj3B1 PHE 489 HZ -0.28 0.04 -0.07 -0.04 7.32 6.97 3hj3B1 LYS 490 H 0.10 0.91 0.40 -0.55 8.42 9.27 3hj3B1 LYS 490 HA 0.01 0.06 0.53 -0.75 4.32 4.17 3hj3B1 LYS 490 HB2 -0.02 -0.05 0.16 -0.04 1.87 1.92 3hj3B1 LYS 490 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 3hj3B1 LYS 490 HG2 -0.06 -0.06 -0.05 -0.04 1.46 1.25 3hj3B1 LYS 490 HG3 -0.07 0.13 -0.15 -0.04 1.46 1.33 3hj3B1 LYS 490 HD2 -0.12 0.32 -0.01 -0.04 1.69 1.84 3hj3B1 LYS 490 HD3 -0.07 -0.08 -0.01 -0.04 1.68 1.49 3hj3B1 LYS 490 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.80 3hj3B1 LYS 490 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 3hj3B1 ARG 491 H 0.05 0.12 -0.03 -0.55 8.46 8.05 3hj3B1 ARG 491 HA 0.00 0.22 0.75 -0.75 4.34 4.56 3hj3B1 ARG 491 HB2 -0.04 0.01 0.01 -0.04 1.90 1.84 3hj3B1 ARG 491 HB3 -0.03 0.00 -0.27 -0.04 1.80 1.46 3hj3B1 ARG 491 HG2 -0.10 -0.08 -0.18 -0.04 1.67 1.26 3hj3B1 ARG 491 HG3 -0.11 0.06 -0.48 -0.04 1.67 1.10 3hj3B1 ARG 491 HD2 -0.06 0.03 -0.12 -0.04 3.22 3.02 3hj3B1 ARG 491 HD3 -0.05 0.00 -0.12 -0.04 3.22 3.01 3hj3B1 LYS 492 H -0.03 0.16 0.05 -0.55 8.42 8.05 3hj3B1 LYS 492 HA -0.03 0.13 0.66 -0.75 4.32 4.32 3hj3B1 LYS 492 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.88 3hj3B1 LYS 492 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 3hj3B1 LYS 492 HG2 -0.03 0.13 -0.07 -0.04 1.46 1.45 3hj3B1 LYS 492 HG3 0.01 0.00 -0.00 -0.04 1.46 1.43 3hj3B1 LYS 492 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 3hj3B1 LYS 492 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.53 3hj3B1 LYS 492 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 3hj3B1 LYS 492 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 3hj3B1 VAL 493 H -0.32 0.17 0.07 -0.55 8.24 7.61 3hj3B1 VAL 493 HA -0.24 0.03 0.39 -0.75 4.13 3.55 3hj3B1 VAL 493 HB -0.42 -0.08 0.02 -0.04 2.12 1.60 3hj3B1 VAL 493 HG13 -1.04 0.01 -0.09 -0.04 0.97 -0.19 3hj3B1 VAL 493 HG23 -0.56 0.01 -0.27 -0.04 0.95 0.09 3hj3B1 GLU 494 H -0.13 0.04 0.15 -0.55 8.60 8.11 3hj3B1 GLU 494 HA -0.07 0.24 0.67 -0.75 4.29 4.38 3hj3B1 GLU 494 HB2 -0.05 0.01 0.01 -0.04 2.09 2.02 3hj3B1 GLU 494 HB3 -0.05 0.05 0.07 -0.04 1.99 2.02 3hj3B1 GLU 494 HG2 -0.07 0.04 0.09 -0.04 2.34 2.35 3hj3B1 GLU 494 HG3 -0.09 -0.17 0.18 -0.04 2.34 2.22 3hj3B1 ASN 495 H -0.11 0.05 0.06 -0.55 8.53 7.98 3hj3B1 ASN 495 HA -0.03 0.30 0.85 -0.75 4.76 5.13 3hj3B1 ASN 495 HB2 -0.03 0.04 -0.12 -0.04 2.88 2.72 3hj3B1 ASN 495 HB3 -0.03 -0.10 -0.02 -0.04 2.79 2.60 3hj3B1 ASN 495 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 3hj3B1 ASN 495 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.69 3hj3B1 ILE 496 H 0.02 0.25 0.08 -0.55 8.25 8.06 3hj3B1 ILE 496 HA 0.19 0.11 0.25 -0.75 4.18 3.97 3hj3B1 ILE 496 HB 0.07 0.08 0.05 -0.04 1.89 2.05 3hj3B1 ILE 496 HG12 0.13 -0.02 -0.09 -0.04 1.49 1.46 3hj3B1 ILE 496 HG13 0.21 -0.01 0.03 -0.04 1.21 1.40 3hj3B1 ILE 496 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 3hj3B1 ILE 496 HD13 0.03 0.02 -0.09 -0.04 0.88 0.79 3hj3B1 GLU 497 H 0.04 0.06 -0.31 -0.55 8.60 7.85 3hj3B1 GLU 497 HA 0.11 0.21 0.76 -0.75 4.29 4.61 3hj3B1 GLU 497 HB2 0.06 0.03 0.11 -0.04 2.09 2.24 3hj3B1 GLU 497 HB3 0.06 0.07 -0.10 -0.04 1.99 1.97 3hj3B1 GLU 497 HG2 0.03 -0.05 -0.14 -0.04 2.34 2.14 3hj3B1 GLU 497 HG3 0.04 0.03 -0.06 -0.04 2.34 2.31 3hj3B1 ASP 498 H -0.03 0.45 -0.39 -0.55 8.40 7.88 3hj3B1 ASP 498 HA -0.00 0.15 0.68 -0.75 4.63 4.70 3hj3B1 ASP 498 HB2 -0.22 0.05 0.06 -0.04 2.71 2.56 3hj3B1 ASP 498 HB3 -0.12 -0.03 0.06 -0.04 2.70 2.58 3hj3B1 PHE 499 H 0.16 0.21 -0.27 -0.55 8.34 7.88 3hj3B1 PHE 499 HA 0.00 -0.03 0.26 -0.75 4.62 4.10 3hj3B1 PHE 499 HB2 0.06 0.06 0.02 -0.04 3.15 3.25 3hj3B1 PHE 499 HB3 0.29 -0.03 -0.08 -0.04 3.06 3.20 3hj3B1 PHE 499 HD2 -0.18 0.14 0.07 -0.04 7.28 7.27 3hj3B1 PHE 499 HE2 -0.77 0.01 0.00 -0.04 7.38 6.59 3hj3B1 PHE 499 HZ -0.46 0.06 0.03 -0.04 7.32 6.90 3hj3B1 LYS 500 H 0.28 0.18 0.20 -0.55 8.42 8.53 3hj3B1 LYS 500 HA 0.41 0.19 0.73 -0.75 4.32 4.89 3hj3B1 LYS 500 HB2 0.08 -0.06 0.04 -0.04 1.87 1.89 3hj3B1 LYS 500 HB3 0.13 -0.11 0.04 -0.04 1.79 1.81 3hj3B1 LYS 500 HG2 0.10 0.40 -0.37 -0.04 1.46 1.54 3hj3B1 LYS 500 HG3 0.06 -0.04 -0.04 -0.04 1.46 1.39 3hj3B1 LYS 500 HD2 0.10 -0.07 0.01 -0.04 1.69 1.69 3hj3B1 LYS 500 HD3 0.18 -0.04 0.09 -0.04 1.68 1.86 3hj3B1 LYS 500 HE2 0.07 -0.07 -0.01 -0.04 2.99 2.95 3hj3B1 LYS 500 HE3 0.10 0.13 -0.03 -0.04 2.99 3.15 3hj3B1 TRP 501 H 0.40 0.22 0.12 -0.55 7.97 8.16 3hj3B1 TRP 501 HA -0.98 0.07 0.32 -0.75 4.62 3.28 3hj3B1 TRP 501 HB2 -0.05 0.02 0.13 -0.04 3.23 3.29 3hj3B1 TRP 501 HB3 -0.06 -0.00 0.14 -0.04 3.23 3.26 3hj3B1 TRP 501 HD1 -0.06 0.01 -0.04 -0.04 7.22 7.09 3hj3B1 TRP 501 HE1 -0.06 0.02 -0.00 -0.04 10.20 10.11 3hj3B1 TRP 501 HE3 -0.87 -0.02 0.04 -0.04 7.59 6.70 3hj3B1 TRP 501 HZ2 -0.08 0.01 0.00 -0.04 7.44 7.34 3hj3B1 TRP 501 HZ3 -0.20 0.04 -0.09 -0.04 7.13 6.84 3hj3B1 TRP 501 HH2 -0.13 -0.02 -0.12 -0.04 7.19 6.87 3hj3B1 GLU 502 H 0.04 0.04 -0.28 -0.55 8.60 7.86 3hj3B1 GLU 502 HA -0.26 0.10 0.35 -0.75 4.29 3.72 3hj3B1 GLU 502 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.98 3hj3B1 GLU 502 HB3 -0.06 0.05 0.01 -0.04 1.99 1.94 3hj3B1 GLU 502 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 3hj3B1 GLU 502 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 3hj3B1 ASP 503 H -0.09 0.54 -0.30 -0.55 8.40 8.00 3hj3B1 ASP 503 HA -0.05 0.05 0.43 -0.75 4.63 4.31 3hj3B1 ASP 503 HB2 0.11 0.11 0.14 -0.04 2.71 3.03 3hj3B1 ASP 503 HB3 0.09 -0.08 0.16 -0.04 2.70 2.82 3hj3B1 ILE 504 H -0.40 0.47 -0.29 -0.55 8.25 7.49 3hj3B1 ILE 504 HA -0.08 0.21 1.00 -0.75 4.18 4.57 3hj3B1 ILE 504 HB -0.79 0.11 0.13 -0.04 1.89 1.30 3hj3B1 ILE 504 HG12 0.14 0.03 -0.12 -0.04 1.49 1.50 3hj3B1 ILE 504 HG13 0.07 -0.09 -0.24 -0.04 1.21 0.91 3hj3B1 ILE 504 HG23 -0.42 -0.03 -0.32 -0.04 0.93 0.12 3hj3B1 ILE 504 HD13 -0.30 -0.02 -0.09 -0.04 0.88 0.42 3hj3B1 GLU 505 H -0.23 0.70 0.37 -0.55 8.60 8.89 3hj3B1 GLU 505 HA -0.27 0.12 0.85 -0.75 4.29 4.24 3hj3B1 GLU 505 HB2 -0.14 0.07 0.00 -0.04 2.09 1.98 3hj3B1 GLU 505 HB3 -0.14 -0.08 0.01 -0.04 1.99 1.74 3hj3B1 GLU 505 HG2 -0.14 -0.02 0.00 -0.04 2.34 2.14 3hj3B1 GLU 505 HG3 -0.14 0.05 -0.05 -0.04 2.34 2.15 3hj3B1 LEU 506 H -0.21 0.21 0.11 -0.55 8.37 7.94 3hj3B1 LEU 506 HA -0.20 0.33 0.96 -0.75 4.35 4.69 3hj3B1 LEU 506 HB2 -0.18 -0.04 0.13 -0.04 1.64 1.52 3hj3B1 LEU 506 HB3 -0.07 -0.04 0.24 -0.04 1.64 1.73 3hj3B1 LEU 506 HG -0.19 -0.04 -0.02 -0.04 1.64 1.36 3hj3B1 LEU 506 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.81 3hj3B1 LEU 506 HD23 -0.16 0.04 -0.02 -0.04 0.89 0.72 3hj3B1 ILE 507 H -0.09 0.30 0.00 -0.55 8.25 7.91 3hj3B1 ILE 507 HA -0.05 0.09 0.86 -0.75 4.18 4.33 3hj3B1 ILE 507 HB -0.02 0.00 0.14 -0.04 1.89 1.97 3hj3B1 ILE 507 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.43 3hj3B1 ILE 507 HG13 -0.07 -0.10 -0.26 -0.04 1.21 0.74 3hj3B1 ILE 507 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 3hj3B1 ILE 507 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 3hj3B1 GLY 508 H -0.06 0.14 0.24 -0.55 8.43 8.21 3hj3B1 GLY 508 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.73 3hj3B1 GLY 508 HA3 0.09 0.14 0.42 -0.51 4.01 4.15 3hj3B1 TYR 509 H -0.08 0.11 -0.20 -0.55 8.29 7.57 3hj3B1 TYR 509 HA -0.03 0.16 0.70 -0.75 4.56 4.64 3hj3B1 TYR 509 HB2 -0.04 0.02 0.00 -0.04 3.06 3.01 3hj3B1 TYR 509 HB3 -0.11 -0.04 0.15 -0.04 2.98 2.94 3hj3B1 TYR 509 HD2 0.04 0.02 0.02 -0.04 7.15 7.18 3hj3B1 TYR 509 HE2 0.07 0.05 -0.07 -0.04 6.85 6.86 3hj3B1 TYR 510 H -0.00 0.32 0.06 -0.55 8.29 8.12 3hj3B1 TYR 510 HA -0.21 0.18 0.92 -0.75 4.56 4.69 3hj3B1 TYR 510 HB2 -0.08 0.03 0.12 -0.04 3.06 3.09 3hj3B1 TYR 510 HB3 -0.12 0.02 0.01 -0.04 2.98 2.85 3hj3B1 TYR 510 HD2 -0.02 0.15 -0.08 -0.04 7.15 7.16 3hj3B1 TYR 510 HE2 0.03 0.07 -0.17 -0.04 6.85 6.74 3hj3B1 PRO 511 HA -0.11 0.26 0.62 -0.51 4.44 4.71 3hj3B1 PRO 511 HB2 -0.06 0.11 -0.20 -0.04 2.28 2.09 3hj3B1 PRO 511 HB3 -0.39 0.05 -0.05 -0.04 2.02 1.59 3hj3B1 PRO 511 HG2 -0.20 0.01 -0.07 -0.04 2.03 1.74 3hj3B1 PRO 511 HG3 -0.55 -0.07 -0.01 -0.04 2.03 1.36 3hj3B1 PRO 511 HD2 -0.35 0.12 0.11 -0.04 3.68 3.52 3hj3B1 PRO 511 HD3 -1.31 0.05 -0.51 -0.04 3.65 1.84 3hj3B1 TYR 512 H 0.26 0.34 0.01 -0.55 8.29 8.34 3hj3B1 TYR 512 HA -0.01 0.13 0.70 -0.75 4.56 4.62 3hj3B1 TYR 512 HB2 -0.00 0.06 -0.19 -0.04 3.06 2.89 3hj3B1 TYR 512 HB3 0.00 0.03 0.07 -0.04 2.98 3.03 3hj3B1 TYR 512 HD2 -0.01 0.09 0.04 -0.04 7.15 7.23 3hj3B1 TYR 512 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.73 3hj3B1 PRO 513 HA 0.05 -0.02 0.32 -0.51 4.44 4.28 3hj3B1 PRO 513 HB2 0.05 0.13 -0.00 -0.04 2.28 2.41 3hj3B1 PRO 513 HB3 0.05 -0.02 0.11 -0.04 2.02 2.11 3hj3B1 PRO 513 HG2 0.09 0.06 0.04 -0.04 2.03 2.18 3hj3B1 PRO 513 HG3 0.07 0.02 0.07 -0.04 2.03 2.15 3hj3B1 PRO 513 HD2 0.27 0.13 0.18 -0.04 3.68 4.21 3hj3B1 PRO 513 HD3 0.08 0.12 0.15 -0.04 3.65 3.96 3hj3B1 THR 514 H 0.05 0.04 0.18 -0.55 8.28 8.00 3hj3B1 THR 514 HA 0.06 0.06 0.44 -0.75 4.39 4.19 3hj3B1 THR 514 HB 0.06 0.11 0.09 -0.04 4.32 4.54 3hj3B1 THR 514 HG23 0.05 -0.01 0.08 -0.04 1.22 1.30 3hj3B1 ILE 515 H 0.04 0.19 0.15 -0.55 8.25 8.07 3hj3B1 ILE 515 HA 0.02 0.15 0.90 -0.75 4.18 4.50 3hj3B1 ILE 515 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 3hj3B1 ILE 515 HG12 0.02 0.04 -0.10 -0.04 1.49 1.42 3hj3B1 ILE 515 HG13 0.03 0.11 -0.11 -0.04 1.21 1.20 3hj3B1 ILE 515 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 3hj3B1 ILE 515 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 3hj3B1 LYS 516 H 0.01 0.17 0.06 -0.55 8.42 8.10 3hj3B1 LYS 516 HA -0.01 0.03 0.46 -0.75 4.32 4.05 3hj3B1 LYS 516 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 3hj3B1 LYS 516 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.71 3hj3B1 LYS 516 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.37 3hj3B1 LYS 516 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 3hj3B1 LYS 516 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 3hj3B1 LYS 516 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 3hj3B1 LYS 516 HE2 -0.00 -0.04 -0.33 -0.04 2.99 2.57 3hj3B1 LYS 516 HE3 -0.01 -0.03 -0.14 -0.04 2.99 2.77 3hj3B1 MET 517 H -0.04 0.22 0.20 -0.55 8.47 8.30 3hj3B1 MET 517 HA -0.07 0.15 0.91 -0.75 4.52 4.75 3hj3B1 MET 517 HB2 -0.18 0.01 0.04 -0.04 2.15 1.97 3hj3B1 MET 517 HB3 -0.63 -0.03 -0.07 -0.04 2.03 1.26 3hj3B1 MET 517 HG2 -0.26 0.01 0.01 -0.04 2.63 2.36 3hj3B1 MET 517 HG3 -0.13 0.09 -0.59 -0.04 2.56 1.89 3hj3B1 MET 517 HE3 -0.04 0.08 -0.02 -0.04 2.10 2.08 3hj3B1 ASP 518 H 0.08 0.20 0.10 -0.55 8.40 8.23 3hj3B1 ASP 518 HA 0.00 0.04 0.61 -0.75 4.63 4.53 3hj3B1 ASP 518 HB2 0.06 0.01 0.11 -0.04 2.71 2.84 3hj3B1 ASP 518 HB3 -0.01 0.08 -0.00 -0.04 2.70 2.72 3hj3B1 MET 519 H -0.04 0.10 0.17 -0.55 8.47 8.16 3hj3B1 MET 519 HA -0.07 0.06 0.55 -0.75 4.52 4.30 3hj3B1 MET 519 HB2 -0.09 0.04 0.12 -0.04 2.15 2.17 3hj3B1 MET 519 HB3 -0.11 -0.03 0.03 -0.04 2.03 1.88 3hj3B1 MET 519 HG2 -0.14 -0.07 0.03 -0.04 2.63 2.40 3hj3B1 MET 519 HG3 -0.17 0.02 0.01 -0.04 2.56 2.38 3hj3B1 MET 519 HE3 -0.15 -0.03 0.02 -0.04 2.10 1.90 3hj3B1 ALA 520 H -0.28 0.12 0.09 -0.55 8.40 7.79 3hj3B1 ALA 520 HA -0.26 0.15 0.84 -0.75 4.34 4.31 3hj3B1 ALA 520 HB3 -0.76 0.01 0.09 -0.04 1.41 0.70 3hj3B1 VAL 521 H -0.13 0.18 -0.00 -0.55 8.24 7.73 3hj3B1 VAL 521 HA -0.18 0.07 -0.11 -0.75 4.13 3.15 3hj3B1 VAL 521 HB -0.07 0.01 0.07 -0.04 2.12 2.09 3hj3B1 VAL 521 HG13 -0.12 0.02 -0.02 -0.04 0.97 0.80 3hj3B1 VAL 521 HG23 -0.11 -0.00 -0.04 -0.04 0.95 0.76