============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 7 1.000 7.264 -24.298 46.855 -99.200 -91.000 PHE 21 1.000 8.517 -19.504 44.738 -99.200 -91.000 TYR 22 0.840 12.522 -16.458 38.226 -99.200 -91.000 PHE 32 1.000 17.709 -6.991 41.541 -99.200 -91.000 HIS 41 0.900 28.616 -22.798 48.689 -99.200 -91.000 TYR 43 0.840 25.867 -15.018 53.813 -99.200 -91.000 TYR 55 0.840 8.125 -24.845 41.086 -99.200 -91.000 PHE 73 1.000 7.028 -15.298 47.645 -99.200 -91.000 TYR 78 0.840 4.809 -4.440 32.705 -99.200 -91.000 PHE 90 1.000 2.661 -15.440 45.321 -99.200 -91.000 TYR 91 0.840 -2.830 -9.332 42.549 -99.200 -91.000 TRP 93 1.040 -2.938 -19.868 46.520 -99.200 -91.000 TRP6 93 1.020 -1.328 -19.337 48.168 -99.200 -91.000 PHE 106 1.000 6.576 -12.696 55.004 -99.200 -91.000 PHE 109 1.000 15.019 -5.445 46.124 -99.200 -91.000 TYR 116 0.840 5.841 3.411 35.871 -99.200 -91.000 HIS 118 0.900 -1.902 1.901 41.152 -99.200 -91.000 PHE 119 1.000 8.175 2.820 45.161 -99.200 -91.000 TYR 125 0.840 -1.987 -8.637 47.516 -99.200 -91.000 PHE 139 1.000 16.334 -7.279 56.035 -99.200 -91.000 PHE 154 1.000 19.339 -7.774 45.025 -99.200 -91.000 TRP 157 1.040 15.955 -6.088 51.104 -99.200 -91.000 TRP6 157 1.020 16.014 -8.374 50.478 -99.200 -91.000 PHE 161 1.000 17.533 -12.117 52.748 -99.200 -91.000 TRP 162 1.040 22.332 -13.157 51.868 -99.200 -91.000 TRP6 162 1.020 21.273 -15.263 51.995 -99.200 -91.000 PHE 168 1.000 14.109 -16.403 63.024 -99.200 -91.000 PHE 169 1.000 16.519 -19.148 59.693 -99.200 -91.000 TYR 183 0.840 24.753 -22.627 33.814 -99.200 -91.000 HIS 188 0.900 28.879 -30.082 22.427 -99.200 -91.000 TYR 197 0.840 18.814 -24.662 20.489 -99.200 -91.000 TYR 207 0.840 14.274 -17.529 15.778 -99.200 -91.000 PHE 214 1.000 3.867 -18.711 14.640 -99.200 -91.000 PHE 220 1.000 4.866 -15.182 11.613 -99.200 -91.000 HIS 237 0.900 16.231 6.765 11.183 -99.200 -91.000 HIS 240 0.900 4.618 3.194 9.976 -99.200 -91.000 TYR 252 0.840 -2.901 -5.909 15.491 -99.200 -91.000 HIS 257 0.900 2.190 -3.011 25.597 -99.200 -91.000 TYR 261 0.840 12.327 -13.105 21.943 -99.200 -91.000 HIS 297 0.900 21.891 -26.871 27.707 -99.200 -91.000 PHE 299 1.000 24.302 -19.516 26.338 -99.200 -91.000 TYR 305 0.840 32.509 -19.832 23.745 -99.200 -91.000 TYR 311 0.840 21.059 -14.109 16.351 -99.200 -91.000 TYR 312 0.840 20.463 -18.181 21.922 -99.200 -91.000 TYR 325 0.840 33.233 -10.657 44.978 -99.200 -91.000 TYR 330 0.840 38.327 -15.177 35.432 -99.200 -91.000 HIS 339 0.900 39.833 1.454 40.702 -99.200 -91.000 HIS 341 0.900 38.135 -9.212 43.863 -99.200 -91.000 TYR 354 0.840 27.770 -0.652 39.669 -99.200 -91.000 TRP 357 1.040 35.617 4.230 35.346 -99.200 -91.000 TRP6 357 1.020 35.949 1.959 34.794 -99.200 -91.000 HIS 364 0.900 30.166 -1.196 25.438 -99.200 -91.000 TYR 372 0.840 38.995 -1.458 35.582 -99.200 -91.000 HIS 381 0.900 33.265 -17.638 35.498 -99.200 -91.000 TYR 393 0.840 7.434 -6.546 25.986 -99.200 -91.000 TYR 394 0.840 10.040 -1.279 19.965 -99.200 -91.000 HIS 403 0.900 -2.930 -1.334 7.765 -99.200 -91.000 HIS 408 0.900 1.128 -0.281 10.064 -99.200 -91.000 TYR 416 0.840 23.430 6.565 25.040 -99.200 -91.000 TRP 431 1.040 18.069 -6.944 14.751 -99.200 -91.000 TRP6 431 1.020 15.858 -7.700 15.040 -99.200 -91.000 PHE 443 1.000 6.563 -12.004 22.638 -99.200 -91.000 PHE 449 1.000 -3.351 3.445 26.149 -99.200 -91.000 PHE 453 1.000 -15.430 -2.804 26.539 -99.200 -91.000 PHE 471 1.000 -2.899 7.831 22.471 -99.200 -91.000 PHE 474 1.000 -6.453 3.675 21.527 -99.200 -91.000 TRP 480 1.040 -13.110 -0.487 9.748 -99.200 -91.000 TRP6 480 1.020 -14.249 -1.912 11.252 -99.200 -91.000 TYR 494 0.840 -5.709 18.015 23.709 -99.200 -91.000 TYR 495 0.840 2.778 14.337 17.506 -99.200 -91.000 TYR 504 0.840 2.681 17.389 12.640 -99.200 -91.000 TYR 506 0.840 2.962 7.568 12.371 -99.200 -91.000 PHE 513 1.000 -6.237 8.551 10.206 -99.200 -91.000 HIS 514 0.900 -8.280 18.368 12.083 -99.200 -91.000 PHE 526 1.000 3.865 22.107 15.434 -99.200 -91.000 HIS 532 0.900 6.318 30.235 24.813 -99.200 -91.000 TYR 535 0.840 7.072 20.840 27.349 -99.200 -91.000 HIS 538 0.900 2.537 24.414 28.317 -99.200 -91.000 HIS 546 0.900 -15.156 20.263 23.637 -99.200 -91.000 TRP 548 1.040 -16.568 20.283 33.946 -99.200 -91.000 TRP6 548 1.020 -15.788 18.892 35.697 -99.200 -91.000 HIS 552 0.900 -19.813 16.829 35.720 -99.200 -91.000 HIS 557 0.900 -13.552 5.080 28.277 -99.200 -91.000 TYR 559 0.840 -8.266 5.658 25.843 -99.200 -91.000 PHE 575 1.000 -6.964 15.411 31.361 -99.200 -91.000 TYR 576 0.840 -4.303 15.049 39.815 -99.200 -91.000 PHE 582 1.000 -14.062 24.599 33.326 -99.200 -91.000 HIS 587 0.900 -4.399 19.583 44.034 -99.200 -91.000 TYR 593 0.840 -14.274 14.019 38.581 -99.200 -91.000 TYR 603 0.840 -5.883 10.089 33.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ja0A1 PRO 63 HA -0.00 -0.03 0.19 -0.51 4.44 4.08 1ja0A1 PRO 63 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.18 1ja0A1 PRO 63 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1ja0A1 PRO 63 HG2 -0.00 -0.34 0.14 -0.04 2.03 1.79 1ja0A1 PRO 63 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1ja0A1 PRO 63 HD2 0.00 0.01 0.03 -0.04 3.68 3.68 1ja0A1 PRO 63 HD3 0.00 0.01 0.03 -0.04 3.65 3.66 1ja0A1 VAL 64 H -0.01 0.04 0.06 -0.55 8.24 7.78 1ja0A1 VAL 64 HA -0.02 -0.07 0.39 -0.75 4.13 3.68 1ja0A1 VAL 64 HB -0.03 0.16 0.24 -0.04 2.12 2.46 1ja0A1 VAL 64 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 1ja0A1 VAL 64 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 1ja0A1 LYS 65 H -0.03 -0.04 0.06 -0.55 8.42 7.86 1ja0A1 LYS 65 HA -0.10 0.13 0.31 -0.75 4.32 3.91 1ja0A1 LYS 65 HB2 -0.02 -0.06 -0.02 -0.04 1.87 1.72 1ja0A1 LYS 65 HB3 -0.04 0.01 -0.00 -0.04 1.79 1.71 1ja0A1 LYS 65 HG2 -0.02 -0.10 -0.02 -0.04 1.46 1.29 1ja0A1 LYS 65 HG3 -0.01 -0.08 -0.14 -0.04 1.46 1.19 1ja0A1 LYS 65 HD2 -0.02 -0.06 -0.55 -0.04 1.69 1.01 1ja0A1 LYS 65 HD3 -0.04 0.10 -0.17 -0.04 1.68 1.53 1ja0A1 LYS 65 HE2 0.00 -0.09 -0.05 -0.04 2.99 2.81 1ja0A1 LYS 65 HE3 -0.00 -0.12 -0.11 -0.04 2.99 2.71 1ja0A1 GLU 66 H -0.29 0.78 0.40 -0.55 8.60 8.95 1ja0A1 GLU 66 HA -0.11 0.10 0.60 -0.75 4.29 4.13 1ja0A1 GLU 66 HB2 -0.59 0.07 0.17 -0.04 2.09 1.70 1ja0A1 GLU 66 HB3 -0.48 -0.01 -0.03 -0.04 1.99 1.42 1ja0A1 GLU 66 HG2 -0.11 -0.03 0.02 -0.04 2.34 2.19 1ja0A1 GLU 66 HG3 -0.05 -0.08 0.12 -0.04 2.34 2.29 1ja0A1 SER 67 H 0.00 0.13 0.11 -0.55 8.46 8.16 1ja0A1 SER 67 HA 0.02 0.05 0.48 -0.75 4.49 4.29 1ja0A1 SER 67 HB2 0.02 -0.03 0.06 -0.04 3.95 3.95 1ja0A1 SER 67 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 1ja0A1 SER 68 H 0.02 0.11 0.13 -0.55 8.46 8.18 1ja0A1 SER 68 HA 0.01 -0.04 0.35 -0.75 4.49 4.06 1ja0A1 SER 68 HB2 -0.07 0.09 0.15 -0.04 3.95 4.07 1ja0A1 SER 68 HB3 -0.06 0.04 0.10 -0.04 3.93 3.97 1ja0A1 PHE 69 H 0.03 0.07 0.07 -0.55 8.34 7.96 1ja0A1 PHE 69 HA 0.02 0.21 0.40 -0.75 4.62 4.49 1ja0A1 PHE 69 HB2 -0.36 0.07 -0.03 -0.04 3.15 2.79 1ja0A1 PHE 69 HB3 -0.73 0.02 -0.01 -0.04 3.06 2.30 1ja0A1 PHE 69 HD2 -0.07 0.01 -0.25 -0.04 7.28 6.92 1ja0A1 PHE 69 HE2 -0.02 0.04 -0.21 -0.04 7.38 7.14 1ja0A1 PHE 69 HZ 0.03 0.03 -0.24 -0.04 7.32 7.10 1ja0A1 VAL 70 H -0.88 0.02 -0.23 -0.55 8.24 6.60 1ja0A1 VAL 70 HA -0.04 0.17 0.25 -0.75 4.13 3.75 1ja0A1 VAL 70 HB -0.08 0.12 -0.06 -0.04 2.12 2.05 1ja0A1 VAL 70 HG13 -0.52 -0.03 -0.09 -0.04 0.97 0.29 1ja0A1 VAL 70 HG23 -0.12 0.00 -0.19 -0.04 0.95 0.60 1ja0A1 GLU 71 H -0.12 0.02 -0.26 -0.55 8.60 7.69 1ja0A1 GLU 71 HA -0.03 0.05 0.17 -0.75 4.29 3.73 1ja0A1 GLU 71 HB2 -0.03 0.07 0.01 -0.04 2.09 2.11 1ja0A1 GLU 71 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 1ja0A1 GLU 71 HG2 -0.06 -0.08 0.02 -0.04 2.34 2.17 1ja0A1 GLU 71 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.28 1ja0A1 LYS 72 H 0.01 0.36 -0.37 -0.55 8.42 7.87 1ja0A1 LYS 72 HA 0.03 0.01 0.35 -0.75 4.32 3.96 1ja0A1 LYS 72 HB2 0.09 0.03 0.02 -0.04 1.87 1.98 1ja0A1 LYS 72 HB3 0.09 0.07 0.07 -0.04 1.79 1.97 1ja0A1 LYS 72 HG2 0.05 0.02 -0.20 -0.04 1.46 1.28 1ja0A1 LYS 72 HG3 0.05 0.00 0.00 -0.04 1.46 1.47 1ja0A1 LYS 72 HD2 0.15 -0.05 -0.06 -0.04 1.69 1.70 1ja0A1 LYS 72 HD3 0.09 0.03 -0.03 -0.04 1.68 1.73 1ja0A1 LYS 72 HE2 0.09 -0.00 -0.02 -0.04 2.99 3.01 1ja0A1 LYS 72 HE3 0.18 0.11 -0.07 -0.04 2.99 3.17 1ja0A1 MET 73 H 0.03 0.57 -0.15 -0.55 8.47 8.37 1ja0A1 MET 73 HA 0.01 0.01 0.38 -0.75 4.52 4.17 1ja0A1 MET 73 HB2 0.03 0.12 0.15 -0.04 2.15 2.41 1ja0A1 MET 73 HB3 0.02 0.27 0.01 -0.04 2.03 2.30 1ja0A1 MET 73 HG2 0.00 -0.05 -0.12 -0.04 2.63 2.43 1ja0A1 MET 73 HG3 0.09 0.12 -0.04 -0.04 2.56 2.69 1ja0A1 MET 73 HE3 0.34 -0.03 -0.24 -0.04 2.10 2.13 1ja0A1 LYS 74 H -0.00 0.45 -0.17 -0.55 8.42 8.14 1ja0A1 LYS 74 HA 0.00 0.04 0.40 -0.75 4.32 4.00 1ja0A1 LYS 74 HB2 -0.01 0.19 0.17 -0.04 1.87 2.18 1ja0A1 LYS 74 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.68 1ja0A1 LYS 74 HG2 -0.00 0.02 -0.05 -0.04 1.46 1.39 1ja0A1 LYS 74 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.26 1ja0A1 LYS 74 HD2 -0.02 -0.10 -0.08 -0.04 1.69 1.45 1ja0A1 LYS 74 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.59 1ja0A1 LYS 74 HE2 -0.00 0.13 -0.20 -0.04 2.99 2.88 1ja0A1 LYS 74 HE3 -0.02 -0.05 -0.19 -0.04 2.99 2.70 1ja0A1 LYS 75 H 0.00 0.48 -0.17 -0.55 8.42 8.18 1ja0A1 LYS 75 HA 0.00 0.07 0.52 -0.75 4.32 4.16 1ja0A1 LYS 75 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 1ja0A1 LYS 75 HB3 0.00 -0.05 0.15 -0.04 1.79 1.85 1ja0A1 LYS 75 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 1ja0A1 LYS 75 HG3 0.00 0.08 -0.00 -0.04 1.46 1.50 1ja0A1 LYS 75 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1ja0A1 LYS 75 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1ja0A1 LYS 75 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1ja0A1 LYS 75 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1ja0A1 THR 76 H 0.00 0.33 -0.64 -0.55 8.28 7.42 1ja0A1 THR 76 HA 0.00 0.14 0.87 -0.75 4.39 4.65 1ja0A1 THR 76 HB 0.00 0.01 -0.02 -0.04 4.32 4.27 1ja0A1 THR 76 HG23 0.00 -0.03 0.05 -0.04 1.22 1.20 1ja0A1 GLY 77 H 0.00 0.26 -0.04 -0.55 8.43 8.10 1ja0A1 GLY 77 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 1ja0A1 GLY 77 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 1ja0A1 ARG 78 H 0.00 0.49 0.02 -0.55 8.46 8.42 1ja0A1 ARG 78 HA 0.00 0.23 0.98 -0.75 4.34 4.81 1ja0A1 ARG 78 HB2 0.00 -0.15 0.03 -0.04 1.90 1.73 1ja0A1 ARG 78 HB3 -0.00 0.05 -0.07 -0.04 1.80 1.73 1ja0A1 ARG 78 HG2 0.00 0.11 -0.28 -0.04 1.67 1.46 1ja0A1 ARG 78 HG3 0.00 -0.06 -0.26 -0.04 1.67 1.31 1ja0A1 ARG 78 HD2 -0.01 -0.14 -0.14 -0.04 3.22 2.89 1ja0A1 ARG 78 HD3 -0.01 0.18 -0.31 -0.04 3.22 3.04 1ja0A1 ASN 79 H -0.00 0.21 0.25 -0.55 8.53 8.44 1ja0A1 ASN 79 HA -0.01 0.17 0.83 -0.75 4.76 5.00 1ja0A1 ASN 79 HB2 -0.08 0.19 -0.14 -0.04 2.88 2.81 1ja0A1 ASN 79 HB3 -0.04 0.02 -0.08 -0.04 2.79 2.65 1ja0A1 ASN 79 HD21 -0.07 -0.10 -0.10 -0.04 7.03 6.73 1ja0A1 ASN 79 HD22 -0.19 0.33 -0.09 -0.04 7.74 7.74 1ja0A1 ILE 80 H 0.02 0.27 0.12 -0.55 8.25 8.11 1ja0A1 ILE 80 HA 0.02 0.37 1.14 -0.75 4.18 4.97 1ja0A1 ILE 80 HB 0.07 0.10 -0.13 -0.04 1.89 1.89 1ja0A1 ILE 80 HG12 0.09 -0.15 -0.56 -0.04 1.49 0.83 1ja0A1 ILE 80 HG13 0.07 0.12 -0.18 -0.04 1.21 1.19 1ja0A1 ILE 80 HG23 0.16 -0.06 -0.13 -0.04 0.93 0.87 1ja0A1 ILE 80 HD13 0.27 -0.02 -0.21 -0.04 0.88 0.87 1ja0A1 ILE 81 H -0.05 0.64 0.36 -0.55 8.25 8.65 1ja0A1 ILE 81 HA -0.18 0.25 1.01 -0.75 4.18 4.50 1ja0A1 ILE 81 HB -0.18 0.05 -0.15 -0.04 1.89 1.56 1ja0A1 ILE 81 HG12 -1.25 -0.11 -0.28 -0.04 1.49 -0.20 1ja0A1 ILE 81 HG13 -0.52 0.26 -0.04 -0.04 1.21 0.87 1ja0A1 ILE 81 HG23 -0.26 -0.01 -0.01 -0.04 0.93 0.62 1ja0A1 ILE 81 HD13 -0.82 -0.03 -0.19 -0.04 0.88 -0.20 1ja0A1 VAL 82 H -0.25 0.77 0.28 -0.55 8.24 8.48 1ja0A1 VAL 82 HA -0.17 0.21 1.05 -0.75 4.13 4.46 1ja0A1 VAL 82 HB 0.01 -0.04 0.08 -0.04 2.12 2.12 1ja0A1 VAL 82 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.87 1ja0A1 VAL 82 HG23 0.06 0.01 -0.28 -0.04 0.95 0.70 1ja0A1 PHE 83 H -0.19 0.75 0.38 -0.55 8.34 8.73 1ja0A1 PHE 83 HA -0.27 0.29 0.96 -0.75 4.62 4.85 1ja0A1 PHE 83 HB2 -0.59 0.03 0.17 -0.04 3.15 2.73 1ja0A1 PHE 83 HB3 -0.16 -0.08 -0.04 -0.04 3.06 2.74 1ja0A1 PHE 83 HD2 -0.72 0.08 -0.14 -0.04 7.28 6.46 1ja0A1 PHE 83 HE2 -0.67 0.02 -0.22 -0.04 7.38 6.47 1ja0A1 PHE 83 HZ -1.82 -0.04 -0.18 -0.04 7.32 5.24 1ja0A1 TYR 84 H -0.31 0.46 0.30 -0.55 8.29 8.19 1ja0A1 TYR 84 HA 0.13 0.33 1.17 -0.75 4.56 5.44 1ja0A1 TYR 84 HB2 0.05 -0.25 -0.42 -0.04 3.06 2.40 1ja0A1 TYR 84 HB3 0.05 0.16 -0.20 -0.04 2.98 2.95 1ja0A1 TYR 84 HD2 0.03 -0.07 -0.01 -0.04 7.15 7.06 1ja0A1 TYR 84 HE2 0.03 0.04 -0.05 -0.04 6.85 6.83 1ja0A1 GLY 85 H 0.22 0.79 0.26 -0.55 8.43 9.16 1ja0A1 GLY 85 HA2 0.15 0.16 0.88 -0.51 4.01 4.69 1ja0A1 GLY 85 HA3 0.16 -0.03 0.50 -0.51 4.01 4.12 1ja0A1 SER 86 H 0.24 0.38 -0.09 -0.55 8.46 8.44 1ja0A1 SER 86 HA 0.08 0.14 1.08 -0.75 4.49 5.04 1ja0A1 SER 86 HB2 0.10 0.02 -0.09 -0.04 3.95 3.94 1ja0A1 SER 86 HB3 0.11 0.26 -0.01 -0.04 3.93 4.25 1ja0A1 GLN 87 H 0.06 -0.19 0.30 -0.55 8.47 8.10 1ja0A1 GLN 87 HA 0.05 0.25 0.88 -0.75 4.36 4.79 1ja0A1 GLN 87 HB2 -0.00 -0.04 -0.04 -0.04 2.15 2.02 1ja0A1 GLN 87 HB3 0.14 -0.02 0.08 -0.04 2.02 2.17 1ja0A1 GLN 87 HG2 -0.04 0.02 -0.01 -0.04 2.40 2.33 1ja0A1 GLN 87 HG3 0.07 0.08 -0.04 -0.04 2.39 2.46 1ja0A1 GLN 87 HE21 -0.26 0.01 0.11 -0.04 6.97 6.78 1ja0A1 GLN 87 HE22 -0.52 -0.05 0.05 -0.04 7.69 7.13 1ja0A1 THR 88 H 0.05 -0.34 0.27 -0.55 8.28 7.71 1ja0A1 THR 88 HA 0.09 0.39 0.91 -0.75 4.39 5.03 1ja0A1 THR 88 HB 0.03 -0.11 0.07 -0.04 4.32 4.28 1ja0A1 THR 88 HG23 0.06 0.06 0.14 -0.04 1.22 1.44 1ja0A1 GLY 89 H -0.00 -0.15 0.08 -0.55 8.43 7.82 1ja0A1 GLY 89 HA2 -0.09 0.02 0.29 -0.51 4.01 3.73 1ja0A1 GLY 89 HA3 -0.05 0.42 0.65 -0.51 4.01 4.52 1ja0A1 THR 90 H -0.10 -0.09 0.01 -0.55 8.28 7.55 1ja0A1 THR 90 HA -0.39 0.31 0.69 -0.75 4.39 4.24 1ja0A1 THR 90 HB -0.17 -0.08 0.08 -0.04 4.32 4.11 1ja0A1 THR 90 HG23 -0.54 0.03 -0.05 -0.04 1.22 0.63 1ja0A1 ALA 91 H -0.10 -0.04 0.09 -0.55 8.40 7.80 1ja0A1 ALA 91 HA 0.01 0.16 0.36 -0.75 4.34 4.11 1ja0A1 ALA 91 HB3 0.10 0.07 -0.11 -0.04 1.41 1.44 1ja0A1 GLU 92 H -0.15 -0.13 -0.37 -0.55 8.60 7.40 1ja0A1 GLU 92 HA -0.65 0.09 0.32 -0.75 4.29 3.30 1ja0A1 GLU 92 HB2 -0.62 -0.04 0.01 -0.04 2.09 1.39 1ja0A1 GLU 92 HB3 -0.28 -0.08 -0.02 -0.04 1.99 1.58 1ja0A1 GLU 92 HG2 -0.29 0.13 -0.22 -0.04 2.34 1.92 1ja0A1 GLU 92 HG3 -0.76 -0.01 -0.04 -0.04 2.34 1.48 1ja0A1 GLU 93 H -0.25 0.19 -0.47 -0.55 8.60 7.52 1ja0A1 GLU 93 HA -0.09 0.12 0.40 -0.75 4.29 3.97 1ja0A1 GLU 93 HB2 -0.13 0.09 0.16 -0.04 2.09 2.17 1ja0A1 GLU 93 HB3 -0.36 0.02 0.29 -0.04 1.99 1.90 1ja0A1 GLU 93 HG2 -0.16 -0.05 0.01 -0.04 2.34 2.10 1ja0A1 GLU 93 HG3 -0.08 -0.01 -0.39 -0.04 2.34 1.81 1ja0A1 PHE 94 H -0.39 0.51 -0.09 -0.55 8.34 7.83 1ja0A1 PHE 94 HA -0.37 0.03 0.36 -0.75 4.62 3.88 1ja0A1 PHE 94 HB2 -0.26 0.04 0.12 -0.04 3.15 3.01 1ja0A1 PHE 94 HB3 -0.74 0.00 -0.02 -0.04 3.06 2.26 1ja0A1 PHE 94 HD2 -0.39 -0.01 -0.08 -0.04 7.28 6.76 1ja0A1 PHE 94 HE2 -0.02 -0.05 -0.07 -0.04 7.38 7.20 1ja0A1 PHE 94 HZ -0.00 -0.09 -0.17 -0.04 7.32 7.01 1ja0A1 ALA 95 H 0.08 0.50 -0.28 -0.55 8.40 8.14 1ja0A1 ALA 95 HA 0.15 -0.00 0.30 -0.75 4.34 4.04 1ja0A1 ALA 95 HB3 0.19 0.05 -0.02 -0.04 1.41 1.60 1ja0A1 ASN 96 H 0.03 0.51 -0.14 -0.55 8.53 8.39 1ja0A1 ASN 96 HA 0.07 -0.04 0.35 -0.75 4.76 4.39 1ja0A1 ASN 96 HB2 0.02 0.15 0.18 -0.04 2.88 3.20 1ja0A1 ASN 96 HB3 0.05 0.01 -0.03 -0.04 2.79 2.78 1ja0A1 ASN 96 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 1ja0A1 ASN 96 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1ja0A1 ARG 97 H 0.15 0.42 -0.25 -0.55 8.46 8.23 1ja0A1 ARG 97 HA 0.14 0.07 0.46 -0.75 4.34 4.26 1ja0A1 ARG 97 HB2 0.36 0.05 0.12 -0.04 1.90 2.39 1ja0A1 ARG 97 HB3 0.26 -0.03 -0.02 -0.04 1.80 1.98 1ja0A1 ARG 97 HG2 0.16 -0.02 -0.02 -0.04 1.67 1.75 1ja0A1 ARG 97 HG3 0.15 0.17 0.01 -0.04 1.67 1.96 1ja0A1 ARG 97 HD2 0.20 -0.05 -0.10 -0.04 3.22 3.22 1ja0A1 ARG 97 HD3 0.34 -0.04 -0.10 -0.04 3.22 3.37 1ja0A1 LEU 98 H 0.30 0.60 -0.03 -0.55 8.37 8.69 1ja0A1 LEU 98 HA 0.54 0.03 0.37 -0.75 4.35 4.53 1ja0A1 LEU 98 HB2 0.22 0.07 0.11 -0.04 1.64 2.01 1ja0A1 LEU 98 HB3 0.24 -0.01 -0.06 -0.04 1.64 1.77 1ja0A1 LEU 98 HG 0.46 0.12 0.02 -0.04 1.64 2.19 1ja0A1 LEU 98 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.82 1ja0A1 LEU 98 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 1ja0A1 SER 99 H 0.19 0.71 -0.15 -0.55 8.46 8.66 1ja0A1 SER 99 HA 0.19 -0.03 0.28 -0.75 4.49 4.18 1ja0A1 SER 99 HB2 0.08 -0.00 -0.11 -0.04 3.95 3.88 1ja0A1 SER 99 HB3 0.09 0.10 0.07 -0.04 3.93 4.15 1ja0A1 LYS 100 H 0.11 0.57 -0.11 -0.55 8.42 8.43 1ja0A1 LYS 100 HA 0.04 0.05 0.41 -0.75 4.32 4.06 1ja0A1 LYS 100 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.87 1ja0A1 LYS 100 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1ja0A1 LYS 100 HG2 0.09 0.23 0.23 -0.04 1.46 1.96 1ja0A1 LYS 100 HG3 0.04 -0.03 -0.11 -0.04 1.46 1.31 1ja0A1 LYS 100 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1ja0A1 LYS 100 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1ja0A1 LYS 100 HE2 0.09 -0.07 -0.12 -0.04 2.99 2.86 1ja0A1 LYS 100 HE3 0.06 -0.04 -0.04 -0.04 2.99 2.93 1ja0A1 ASP 101 H 0.17 0.34 -0.61 -0.55 8.40 7.75 1ja0A1 ASP 101 HA -0.09 -0.03 0.39 -0.75 4.63 4.15 1ja0A1 ASP 101 HB2 0.47 0.25 0.19 -0.04 2.71 3.57 1ja0A1 ASP 101 HB3 -0.44 -0.06 -0.08 -0.04 2.70 2.08 1ja0A1 ALA 102 H 0.12 0.44 -0.13 -0.55 8.40 8.28 1ja0A1 ALA 102 HA -0.51 0.00 0.17 -0.75 4.34 3.25 1ja0A1 ALA 102 HB3 0.19 -0.04 -0.14 -0.04 1.41 1.39 1ja0A1 HIS 103 H 0.03 0.17 -0.61 -0.55 8.41 7.46 1ja0A1 HIS 103 HA -0.08 0.47 0.55 -0.75 4.63 4.82 1ja0A1 HIS 103 HB2 -0.06 -0.04 0.14 -0.04 3.26 3.26 1ja0A1 HIS 103 HB3 -0.10 0.08 0.14 -0.04 3.20 3.28 1ja0A1 HIS 103 HD2 -0.05 0.02 0.03 -0.04 6.97 6.92 1ja0A1 HIS 103 HE1 -0.07 -0.00 -0.07 -0.04 7.75 7.56 1ja0A1 ARG 104 H -0.14 0.39 0.00 -0.55 8.46 8.16 1ja0A1 ARG 104 HA -0.20 0.12 0.52 -0.75 4.34 4.02 1ja0A1 ARG 104 HB2 -0.44 0.07 0.15 -0.04 1.90 1.64 1ja0A1 ARG 104 HB3 -0.16 -0.11 0.03 -0.04 1.80 1.52 1ja0A1 ARG 104 HG2 -0.26 -0.00 0.14 -0.04 1.67 1.51 1ja0A1 ARG 104 HG3 -0.73 0.13 -0.05 -0.04 1.67 0.98 1ja0A1 ARG 104 HD2 -0.55 0.04 -0.01 -0.04 3.22 2.66 1ja0A1 ARG 104 HD3 -0.27 -0.12 0.02 -0.04 3.22 2.81 1ja0A1 TYR 105 H -0.22 0.42 -0.85 -0.55 8.29 7.08 1ja0A1 TYR 105 HA -0.18 0.12 0.83 -0.75 4.56 4.58 1ja0A1 TYR 105 HB2 -0.47 0.05 -0.04 -0.04 3.06 2.56 1ja0A1 TYR 105 HB3 -0.15 -0.03 0.06 -0.04 2.98 2.82 1ja0A1 TYR 105 HD2 -0.77 0.02 -0.31 -0.04 7.15 6.05 1ja0A1 TYR 105 HE2 -0.61 -0.05 -0.12 -0.04 6.85 6.02 1ja0A1 GLY 106 H -0.18 0.30 0.03 -0.55 8.43 8.04 1ja0A1 GLY 106 HA2 -0.13 -0.00 0.36 -0.51 4.01 3.73 1ja0A1 GLY 106 HA3 -0.06 -0.01 0.44 -0.51 4.01 3.88 1ja0A1 MET 107 H -0.10 0.39 -0.19 -0.55 8.47 8.03 1ja0A1 MET 107 HA -0.04 0.20 0.86 -0.75 4.52 4.78 1ja0A1 MET 107 HB2 0.04 -0.02 -0.12 -0.04 2.15 2.01 1ja0A1 MET 107 HB3 0.02 -0.16 0.01 -0.04 2.03 1.86 1ja0A1 MET 107 HG2 -0.05 0.06 -0.15 -0.04 2.63 2.45 1ja0A1 MET 107 HG3 -0.00 0.21 -0.42 -0.04 2.56 2.31 1ja0A1 MET 107 HE3 0.20 0.01 -0.13 -0.04 2.10 2.14 1ja0A1 ARG 108 H 0.00 0.13 0.12 -0.55 8.46 8.16 1ja0A1 ARG 108 HA 0.04 0.07 0.77 -0.75 4.34 4.46 1ja0A1 ARG 108 HB2 0.00 0.21 0.31 -0.04 1.90 2.38 1ja0A1 ARG 108 HB3 0.02 0.05 0.06 -0.04 1.80 1.88 1ja0A1 ARG 108 HG2 0.04 -0.00 0.02 -0.04 1.67 1.68 1ja0A1 ARG 108 HG3 -0.02 -0.04 -0.27 -0.04 1.67 1.30 1ja0A1 ARG 108 HD2 0.02 -0.09 -0.01 -0.04 3.22 3.11 1ja0A1 ARG 108 HD3 0.00 0.17 0.05 -0.04 3.22 3.40 1ja0A1 GLY 109 H 0.07 0.17 0.08 -0.55 8.43 8.20 1ja0A1 GLY 109 HA2 0.06 0.32 0.76 -0.51 4.01 4.64 1ja0A1 GLY 109 HA3 0.10 -0.03 0.39 -0.51 4.01 3.97 1ja0A1 MET 110 H -0.00 0.10 0.14 -0.55 8.47 8.16 1ja0A1 MET 110 HA -0.02 0.02 0.54 -0.75 4.52 4.31 1ja0A1 MET 110 HB2 -0.03 0.23 -0.10 -0.04 2.15 2.20 1ja0A1 MET 110 HB3 -0.10 -0.03 -0.05 -0.04 2.03 1.82 1ja0A1 MET 110 HG2 -0.14 0.16 -0.30 -0.04 2.63 2.30 1ja0A1 MET 110 HG3 -0.04 -0.02 0.01 -0.04 2.56 2.47 1ja0A1 MET 110 HE3 0.01 0.01 -0.15 -0.04 2.10 1.93 1ja0A1 SER 111 H 0.00 0.13 0.14 -0.55 8.46 8.19 1ja0A1 SER 111 HA -0.04 0.28 0.72 -0.75 4.49 4.70 1ja0A1 SER 111 HB2 0.12 0.02 0.05 -0.04 3.95 4.09 1ja0A1 SER 111 HB3 0.28 -0.08 0.06 -0.04 3.93 4.16 1ja0A1 ALA 112 H -0.12 0.22 0.29 -0.55 8.40 8.23 1ja0A1 ALA 112 HA -0.04 0.04 0.44 -0.75 4.34 4.02 1ja0A1 ALA 112 HB3 -0.53 0.07 -0.18 -0.04 1.41 0.73 1ja0A1 ASP 113 H -0.03 0.23 0.12 -0.55 8.40 8.17 1ja0A1 ASP 113 HA -0.66 0.15 0.78 -0.75 4.63 4.14 1ja0A1 ASP 113 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 1ja0A1 ASP 113 HB3 0.02 0.04 0.19 -0.04 2.70 2.90 1ja0A1 PRO 114 HA -0.08 0.07 0.31 -0.51 4.44 4.23 1ja0A1 PRO 114 HB2 -0.07 0.09 0.06 -0.04 2.28 2.31 1ja0A1 PRO 114 HB3 -0.46 0.02 0.05 -0.04 2.02 1.58 1ja0A1 PRO 114 HG2 -0.03 -0.03 -0.08 -0.04 2.03 1.85 1ja0A1 PRO 114 HG3 -0.13 0.05 0.01 -0.04 2.03 1.93 1ja0A1 PRO 114 HD2 -0.06 0.06 0.23 -0.04 3.68 3.87 1ja0A1 PRO 114 HD3 -0.23 0.20 0.47 -0.04 3.65 4.05 1ja0A1 GLU 115 H 0.01 0.08 -0.16 -0.55 8.60 7.98 1ja0A1 GLU 115 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1ja0A1 GLU 115 HB2 0.03 0.05 0.26 -0.04 2.09 2.40 1ja0A1 GLU 115 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 1ja0A1 GLU 115 HG2 0.01 0.08 -0.14 -0.04 2.34 2.25 1ja0A1 GLU 115 HG3 0.02 -0.01 0.10 -0.04 2.34 2.42 1ja0A1 GLU 116 H 0.03 0.31 -0.41 -0.55 8.60 7.98 1ja0A1 GLU 116 HA -0.11 0.19 0.59 -0.75 4.29 4.20 1ja0A1 GLU 116 HB2 -0.19 0.07 0.08 -0.04 2.09 2.02 1ja0A1 GLU 116 HB3 -0.41 -0.02 0.14 -0.04 1.99 1.66 1ja0A1 GLU 116 HG2 -0.08 0.11 -0.02 -0.04 2.34 2.31 1ja0A1 GLU 116 HG3 -0.03 -0.13 -0.02 -0.04 2.34 2.12 1ja0A1 TYR 117 H 0.12 0.67 -0.16 -0.55 8.29 8.38 1ja0A1 TYR 117 HA 0.04 0.23 1.02 -0.75 4.56 5.09 1ja0A1 TYR 117 HB2 0.04 -0.01 -0.13 -0.04 3.06 2.92 1ja0A1 TYR 117 HB3 0.27 -0.17 -0.03 -0.04 2.98 3.01 1ja0A1 TYR 117 HD2 0.14 0.03 -0.21 -0.04 7.15 7.07 1ja0A1 TYR 117 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 1ja0A1 ASP 118 H 0.22 0.18 0.05 -0.55 8.40 8.31 1ja0A1 ASP 118 HA -0.10 0.18 0.72 -0.75 4.63 4.68 1ja0A1 ASP 118 HB2 -0.01 0.12 0.06 -0.04 2.71 2.84 1ja0A1 ASP 118 HB3 -0.00 -0.05 0.23 -0.04 2.70 2.84 1ja0A1 LEU 119 H -0.32 0.31 0.01 -0.55 8.37 7.83 1ja0A1 LEU 119 HA -0.08 0.06 0.23 -0.75 4.35 3.81 1ja0A1 LEU 119 HB2 -0.57 0.02 0.05 -0.04 1.64 1.11 1ja0A1 LEU 119 HB3 -0.52 0.06 0.00 -0.04 1.64 1.14 1ja0A1 LEU 119 HG -1.16 -0.01 -0.02 -0.04 1.64 0.41 1ja0A1 LEU 119 HD13 -0.89 0.00 -0.07 -0.04 0.93 -0.07 1ja0A1 LEU 119 HD23 -0.43 -0.04 -0.11 -0.04 0.89 0.28 1ja0A1 ALA 120 H -0.67 0.05 -0.64 -0.55 8.40 6.59 1ja0A1 ALA 120 HA -0.28 0.11 0.34 -0.75 4.34 3.75 1ja0A1 ALA 120 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1ja0A1 ASP 121 H -0.12 0.51 -0.21 -0.55 8.40 8.03 1ja0A1 ASP 121 HA -0.10 0.09 0.29 -0.75 4.63 4.16 1ja0A1 ASP 121 HB2 -0.40 0.09 0.04 -0.04 2.71 2.40 1ja0A1 ASP 121 HB3 -0.60 -0.10 0.07 -0.04 2.70 2.03 1ja0A1 LEU 122 H 0.03 0.54 -0.88 -0.55 8.37 7.51 1ja0A1 LEU 122 HA 0.30 -0.02 0.36 -0.75 4.35 4.23 1ja0A1 LEU 122 HB2 0.15 0.34 0.14 -0.04 1.64 2.23 1ja0A1 LEU 122 HB3 0.24 0.05 -0.11 -0.04 1.64 1.78 1ja0A1 LEU 122 HG 0.30 0.03 -0.05 -0.04 1.64 1.87 1ja0A1 LEU 122 HD13 0.35 -0.03 -0.03 -0.04 0.93 1.18 1ja0A1 LEU 122 HD23 0.30 -0.01 -0.03 -0.04 0.89 1.11 1ja0A1 SER 123 H 0.11 0.45 -0.16 -0.55 8.46 8.31 1ja0A1 SER 123 HA 0.11 0.13 0.30 -0.75 4.49 4.27 1ja0A1 SER 123 HB2 0.08 0.14 0.18 -0.04 3.95 4.31 1ja0A1 SER 123 HB3 0.13 -0.06 0.07 -0.04 3.93 4.03 1ja0A1 SER 124 H 0.00 0.44 -0.87 -0.55 8.46 7.48 1ja0A1 SER 124 HA 0.01 0.18 0.85 -0.75 4.49 4.78 1ja0A1 SER 124 HB2 -0.13 0.18 0.12 -0.04 3.95 4.09 1ja0A1 SER 124 HB3 -0.08 -0.09 -0.01 -0.04 3.93 3.71 1ja0A1 LEU 125 H 0.05 0.41 0.06 -0.55 8.37 8.35 1ja0A1 LEU 125 HA 0.05 -0.05 0.36 -0.75 4.35 3.95 1ja0A1 LEU 125 HB2 0.15 0.24 0.16 -0.04 1.64 2.15 1ja0A1 LEU 125 HB3 0.13 0.03 -0.11 -0.04 1.64 1.65 1ja0A1 LEU 125 HG 0.28 -0.10 0.00 -0.04 1.64 1.77 1ja0A1 LEU 125 HD13 0.20 -0.01 -0.11 -0.04 0.93 0.97 1ja0A1 LEU 125 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 1ja0A1 PRO 126 HA 0.09 0.13 0.46 -0.51 4.44 4.61 1ja0A1 PRO 126 HB2 0.06 -0.01 -0.07 -0.04 2.28 2.21 1ja0A1 PRO 126 HB3 0.08 -0.01 0.05 -0.04 2.02 2.10 1ja0A1 PRO 126 HG2 0.08 0.24 -0.11 -0.04 2.03 2.20 1ja0A1 PRO 126 HG3 0.10 0.08 -0.41 -0.04 2.03 1.76 1ja0A1 PRO 126 HD2 0.06 0.13 -0.57 -0.04 3.68 3.25 1ja0A1 PRO 126 HD3 0.10 0.11 -0.13 -0.04 3.65 3.69 1ja0A1 GLU 127 H 0.03 0.55 -0.34 -0.55 8.60 8.30 1ja0A1 GLU 127 HA 0.02 -0.01 0.38 -0.75 4.29 3.94 1ja0A1 GLU 127 HB2 0.00 0.15 0.07 -0.04 2.09 2.27 1ja0A1 GLU 127 HB3 0.00 -0.09 0.04 -0.04 1.99 1.90 1ja0A1 GLU 127 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1ja0A1 GLU 127 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1ja0A1 ILE 128 H 0.03 0.50 -0.40 -0.55 8.25 7.84 1ja0A1 ILE 128 HA 0.01 0.07 0.83 -0.75 4.18 4.33 1ja0A1 ILE 128 HB 0.03 0.08 0.11 -0.04 1.89 2.07 1ja0A1 ILE 128 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.38 1ja0A1 ILE 128 HG13 0.01 -0.10 -0.17 -0.04 1.21 0.90 1ja0A1 ILE 128 HG23 0.01 0.04 -0.16 -0.04 0.93 0.77 1ja0A1 ILE 128 HD13 0.01 0.03 -0.06 -0.04 0.88 0.82 1ja0A1 ASP 129 H 0.01 0.09 0.11 -0.55 8.40 8.07 1ja0A1 ASP 129 HA 0.05 0.08 0.52 -0.75 4.63 4.53 1ja0A1 ASP 129 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 1ja0A1 ASP 129 HB3 0.01 0.01 0.10 -0.04 2.70 2.77 1ja0A1 LYS 130 H 0.10 0.14 0.24 -0.55 8.42 8.35 1ja0A1 LYS 130 HA 0.15 0.02 0.36 -0.75 4.32 4.10 1ja0A1 LYS 130 HB2 -0.15 0.21 0.09 -0.04 1.87 1.98 1ja0A1 LYS 130 HB3 -0.59 -0.02 0.19 -0.04 1.79 1.33 1ja0A1 LYS 130 HG2 0.23 0.01 0.06 -0.04 1.46 1.72 1ja0A1 LYS 130 HG3 0.06 -0.10 -0.18 -0.04 1.46 1.20 1ja0A1 LYS 130 HD2 -0.03 0.07 -0.05 -0.04 1.69 1.64 1ja0A1 LYS 130 HD3 0.02 -0.06 0.04 -0.04 1.68 1.63 1ja0A1 LYS 130 HE2 0.08 -0.03 0.05 -0.04 2.99 3.04 1ja0A1 LYS 130 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1ja0A1 SER 131 H 0.06 0.16 -0.09 -0.55 8.46 8.04 1ja0A1 SER 131 HA -0.01 0.34 0.50 -0.75 4.49 4.57 1ja0A1 SER 131 HB2 0.07 -0.16 0.05 -0.04 3.95 3.87 1ja0A1 SER 131 HB3 0.05 0.14 0.05 -0.04 3.93 4.13 1ja0A1 LEU 132 H 0.05 0.42 0.36 -0.55 8.37 8.65 1ja0A1 LEU 132 HA 0.14 0.18 0.69 -0.75 4.35 4.61 1ja0A1 LEU 132 HB2 0.10 0.16 -0.22 -0.04 1.64 1.63 1ja0A1 LEU 132 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.51 1ja0A1 LEU 132 HG 0.12 -0.11 -0.52 -0.04 1.64 1.09 1ja0A1 LEU 132 HD13 0.15 0.02 -0.24 -0.04 0.93 0.83 1ja0A1 LEU 132 HD23 0.07 -0.02 -0.21 -0.04 0.89 0.69 1ja0A1 VAL 133 H 0.18 0.66 0.35 -0.55 8.24 8.88 1ja0A1 VAL 133 HA -0.02 0.30 1.23 -0.75 4.13 4.90 1ja0A1 VAL 133 HB 0.12 -0.01 0.00 -0.04 2.12 2.20 1ja0A1 VAL 133 HG13 0.34 0.02 0.05 -0.04 0.97 1.34 1ja0A1 VAL 133 HG23 -0.31 -0.03 -0.16 -0.04 0.95 0.40 1ja0A1 VAL 134 H -0.11 0.66 0.45 -0.55 8.24 8.69 1ja0A1 VAL 134 HA 0.20 0.31 1.10 -0.75 4.13 4.98 1ja0A1 VAL 134 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 1ja0A1 VAL 134 HG13 0.11 -0.02 -0.19 -0.04 0.97 0.82 1ja0A1 VAL 134 HG23 0.15 0.02 -0.23 -0.04 0.95 0.86 1ja0A1 PHE 135 H 0.32 0.53 0.38 -0.55 8.34 9.02 1ja0A1 PHE 135 HA 0.18 0.19 1.06 -0.75 4.62 5.29 1ja0A1 PHE 135 HB2 0.19 0.02 0.16 -0.04 3.15 3.48 1ja0A1 PHE 135 HB3 0.17 -0.09 -0.02 -0.04 3.06 3.08 1ja0A1 PHE 135 HD2 0.12 -0.01 -0.13 -0.04 7.28 7.22 1ja0A1 PHE 135 HE2 -0.53 0.02 -0.11 -0.04 7.38 6.71 1ja0A1 PHE 135 HZ -0.28 0.02 -0.09 -0.04 7.32 6.92 1ja0A1 CYS 136 H 0.22 0.90 0.28 -0.55 8.50 9.35 1ja0A1 CYS 136 HA 0.18 0.35 0.99 -0.75 4.58 5.35 1ja0A1 CYS 136 HB2 0.21 0.01 0.26 -0.04 2.97 3.41 1ja0A1 CYS 136 HB3 0.24 -0.10 0.15 -0.04 2.97 3.22 1ja0A1 MET 137 H 0.11 0.39 0.10 -0.55 8.47 8.53 1ja0A1 MET 137 HA 0.15 0.05 1.16 -0.75 4.52 5.12 1ja0A1 MET 137 HB2 0.07 -0.06 -0.05 -0.04 2.15 2.07 1ja0A1 MET 137 HB3 0.12 0.02 0.04 -0.04 2.03 2.17 1ja0A1 MET 137 HG2 0.25 0.05 -0.25 -0.04 2.63 2.64 1ja0A1 MET 137 HG3 0.19 0.09 -0.11 -0.04 2.56 2.69 1ja0A1 MET 137 HE3 0.30 0.01 -0.03 -0.04 2.10 2.34 1ja0A1 ALA 138 H 0.08 0.30 0.41 -0.55 8.40 8.65 1ja0A1 ALA 138 HA -0.00 0.24 1.16 -0.75 4.34 4.98 1ja0A1 ALA 138 HB3 0.05 -0.01 0.17 -0.04 1.41 1.58 1ja0A1 THR 139 H -0.03 0.46 0.40 -0.55 8.28 8.56 1ja0A1 THR 139 HA -0.01 0.22 0.81 -0.75 4.39 4.66 1ja0A1 THR 139 HB -0.06 -0.03 0.21 -0.04 4.32 4.40 1ja0A1 THR 139 HG23 -0.02 0.09 -0.05 -0.04 1.22 1.20 1ja0A1 TYR 140 H 0.03 0.93 0.18 -0.55 8.29 8.89 1ja0A1 TYR 140 HA -0.14 0.05 0.74 -0.75 4.56 4.46 1ja0A1 TYR 140 HB2 -0.08 -0.09 -0.52 -0.04 3.06 2.33 1ja0A1 TYR 140 HB3 -0.07 0.11 -0.30 -0.04 2.98 2.69 1ja0A1 TYR 140 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.98 1ja0A1 TYR 140 HE2 -0.09 0.01 0.01 -0.04 6.85 6.73 1ja0A1 GLY 141 H -0.00 0.09 0.17 -0.55 8.43 8.14 1ja0A1 GLY 141 HA2 0.17 0.08 0.39 -0.51 4.01 4.13 1ja0A1 GLY 141 HA3 0.16 0.16 0.52 -0.51 4.01 4.35 1ja0A1 GLU 142 H 0.09 0.24 0.15 -0.55 8.60 8.53 1ja0A1 GLU 142 HA 0.21 0.03 0.50 -0.75 4.29 4.28 1ja0A1 GLU 142 HB2 0.20 0.05 0.15 -0.04 2.09 2.45 1ja0A1 GLU 142 HB3 0.13 -0.01 0.16 -0.04 1.99 2.23 1ja0A1 GLU 142 HG2 0.03 -0.06 0.15 -0.04 2.34 2.41 1ja0A1 GLU 142 HG3 0.05 0.08 0.14 -0.04 2.34 2.56 1ja0A1 GLY 143 H 0.10 0.67 -0.03 -0.55 8.43 8.62 1ja0A1 GLY 143 HA2 0.04 -0.10 0.29 -0.51 4.01 3.73 1ja0A1 GLY 143 HA3 -0.12 0.11 0.49 -0.51 4.01 3.98 1ja0A1 ASP 144 H -0.02 0.01 -0.59 -0.55 8.40 7.26 1ja0A1 ASP 144 HA -0.29 0.13 0.39 -0.75 4.63 4.10 1ja0A1 ASP 144 HB2 -0.02 0.06 0.03 -0.04 2.71 2.73 1ja0A1 ASP 144 HB3 -0.15 0.05 0.04 -0.04 2.70 2.60 1ja0A1 PRO 145 HA -0.07 0.05 0.60 -0.51 4.44 4.50 1ja0A1 PRO 145 HB2 -0.03 -0.04 -0.11 -0.04 2.28 2.05 1ja0A1 PRO 145 HB3 -0.15 0.03 0.06 -0.04 2.02 1.92 1ja0A1 PRO 145 HG2 -0.23 0.01 -0.09 -0.04 2.03 1.68 1ja0A1 PRO 145 HG3 -0.59 0.08 -0.03 -0.04 2.03 1.45 1ja0A1 PRO 145 HD2 -0.54 0.12 0.17 -0.04 3.68 3.38 1ja0A1 PRO 145 HD3 -1.04 0.20 0.12 -0.04 3.65 2.89 1ja0A1 THR 146 H 0.02 0.13 0.17 -0.55 8.28 8.05 1ja0A1 THR 146 HA -0.11 0.11 0.34 -0.75 4.39 3.98 1ja0A1 THR 146 HB -0.00 0.06 -0.18 -0.04 4.32 4.15 1ja0A1 THR 146 HG23 0.07 0.10 -0.08 -0.04 1.22 1.27 1ja0A1 ASP 147 H -0.14 0.17 0.14 -0.55 8.40 8.02 1ja0A1 ASP 147 HA -0.04 0.14 0.31 -0.75 4.63 4.28 1ja0A1 ASP 147 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.75 1ja0A1 ASP 147 HB3 -0.00 0.08 0.07 -0.04 2.70 2.80 1ja0A1 ASN 148 H 0.03 0.07 -0.29 -0.55 8.53 7.80 1ja0A1 ASN 148 HA 0.04 0.22 0.69 -0.75 4.76 4.96 1ja0A1 ASN 148 HB2 0.06 -0.05 0.17 -0.04 2.88 3.02 1ja0A1 ASN 148 HB3 0.07 0.07 0.11 -0.04 2.79 3.01 1ja0A1 ASN 148 HD21 0.12 0.34 0.36 -0.04 7.03 7.81 1ja0A1 ASN 148 HD22 0.03 -0.13 0.12 -0.04 7.74 7.72 1ja0A1 ALA 149 H 0.06 0.53 -0.16 -0.55 8.40 8.29 1ja0A1 ALA 149 HA 0.15 0.10 0.68 -0.75 4.34 4.52 1ja0A1 ALA 149 HB3 0.15 -0.01 0.11 -0.04 1.41 1.62 1ja0A1 GLN 150 H 0.06 0.28 -0.41 -0.55 8.47 7.85 1ja0A1 GLN 150 HA 0.06 0.04 0.27 -0.75 4.36 3.98 1ja0A1 GLN 150 HB2 0.04 0.19 0.09 -0.04 2.15 2.42 1ja0A1 GLN 150 HB3 0.06 0.04 -0.09 -0.04 2.02 1.99 1ja0A1 GLN 150 HG2 -0.03 0.00 -0.14 -0.04 2.40 2.20 1ja0A1 GLN 150 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 1ja0A1 GLN 150 HE21 -0.14 0.01 -0.02 -0.04 6.97 6.78 1ja0A1 GLN 150 HE22 -0.12 0.07 -0.07 -0.04 7.69 7.53 1ja0A1 ASP 151 H 0.10 0.19 -0.19 -0.55 8.40 7.96 1ja0A1 ASP 151 HA 0.13 0.10 0.35 -0.75 4.63 4.45 1ja0A1 ASP 151 HB2 0.09 0.00 0.07 -0.04 2.71 2.84 1ja0A1 ASP 151 HB3 0.11 0.03 -0.07 -0.04 2.70 2.74 1ja0A1 PHE 152 H 0.28 0.11 -0.30 -0.55 8.34 7.87 1ja0A1 PHE 152 HA 0.18 -0.00 0.36 -0.75 4.62 4.40 1ja0A1 PHE 152 HB2 -0.00 -0.02 0.07 -0.04 3.15 3.15 1ja0A1 PHE 152 HB3 0.07 0.13 0.16 -0.04 3.06 3.37 1ja0A1 PHE 152 HD2 0.09 -0.06 -0.01 -0.04 7.28 7.27 1ja0A1 PHE 152 HE2 -0.18 0.00 -0.08 -0.04 7.38 7.08 1ja0A1 PHE 152 HZ -0.90 0.06 -0.08 -0.04 7.32 6.36 1ja0A1 TYR 153 H 0.28 0.65 0.01 -0.55 8.29 8.69 1ja0A1 TYR 153 HA -0.19 -0.02 0.33 -0.75 4.56 3.93 1ja0A1 TYR 153 HB2 -0.03 -0.10 0.06 -0.04 3.06 2.95 1ja0A1 TYR 153 HB3 -0.02 0.12 0.11 -0.04 2.98 3.15 1ja0A1 TYR 153 HD2 -0.10 -0.01 -0.10 -0.04 7.15 6.89 1ja0A1 TYR 153 HE2 -0.43 0.01 -0.06 -0.04 6.85 6.34 1ja0A1 ASP 154 H 0.21 0.64 -0.29 -0.55 8.40 8.41 1ja0A1 ASP 154 HA -0.02 0.00 0.42 -0.75 4.63 4.28 1ja0A1 ASP 154 HB2 0.14 0.14 0.18 -0.04 2.71 3.13 1ja0A1 ASP 154 HB3 0.09 -0.06 0.01 -0.04 2.70 2.70 1ja0A1 TRP 155 H 0.28 0.46 -0.03 -0.55 7.97 8.13 1ja0A1 TRP 155 HA -0.01 -0.01 0.45 -0.75 4.62 4.30 1ja0A1 TRP 155 HB2 0.07 -0.03 0.07 -0.04 3.23 3.31 1ja0A1 TRP 155 HB3 0.10 0.04 0.22 -0.04 3.23 3.55 1ja0A1 TRP 155 HD1 0.03 0.03 -0.02 -0.04 7.22 7.23 1ja0A1 TRP 155 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 1ja0A1 TRP 155 HE3 0.17 0.01 -0.07 -0.04 7.59 7.66 1ja0A1 TRP 155 HZ2 0.04 -0.01 -0.05 -0.04 7.44 7.38 1ja0A1 TRP 155 HZ3 0.17 0.02 -0.13 -0.04 7.13 7.15 1ja0A1 TRP 155 HH2 0.06 0.07 -0.14 -0.04 7.19 7.14 1ja0A1 LEU 156 H 0.01 0.64 0.03 -0.55 8.37 8.51 1ja0A1 LEU 156 HA -0.81 -0.05 0.25 -0.75 4.35 2.98 1ja0A1 LEU 156 HB2 -0.39 0.09 0.09 -0.04 1.64 1.39 1ja0A1 LEU 156 HB3 -0.31 0.05 -0.11 -0.04 1.64 1.24 1ja0A1 LEU 156 HG -0.53 0.01 -0.06 -0.04 1.64 1.03 1ja0A1 LEU 156 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 1ja0A1 LEU 156 HD23 -0.88 -0.03 -0.09 -0.04 0.89 -0.16 1ja0A1 GLN 157 H -0.28 0.20 -0.74 -0.55 8.47 7.10 1ja0A1 GLN 157 HA -0.22 0.07 0.54 -0.75 4.36 4.00 1ja0A1 GLN 157 HB2 -0.17 -0.05 0.20 -0.04 2.15 2.08 1ja0A1 GLN 157 HB3 -0.17 -0.05 0.05 -0.04 2.02 1.81 1ja0A1 GLN 157 HG2 -0.32 -0.08 -0.03 -0.04 2.40 1.93 1ja0A1 GLN 157 HG3 -0.35 0.24 0.14 -0.04 2.39 2.39 1ja0A1 GLN 157 HE21 -0.51 -0.05 -0.05 -0.04 6.97 6.32 1ja0A1 GLN 157 HE22 -1.44 -0.01 -0.05 -0.04 7.69 6.14 1ja0A1 GLU 158 H -0.17 0.26 0.18 -0.55 8.60 8.32 1ja0A1 GLU 158 HA -0.12 -0.02 0.38 -0.75 4.29 3.78 1ja0A1 GLU 158 HB2 -0.05 -0.06 0.16 -0.04 2.09 2.10 1ja0A1 GLU 158 HB3 -0.08 0.07 0.21 -0.04 1.99 2.14 1ja0A1 GLU 158 HG2 -0.05 0.00 -0.03 -0.04 2.34 2.23 1ja0A1 GLU 158 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 1ja0A1 THR 159 H -0.52 0.52 -0.46 -0.55 8.28 7.27 1ja0A1 THR 159 HA -0.28 -0.15 0.30 -0.75 4.39 3.49 1ja0A1 THR 159 HB -0.92 0.26 -0.14 -0.04 4.32 3.49 1ja0A1 THR 159 HG23 -0.51 -0.02 -0.07 -0.04 1.22 0.58 1ja0A1 ASP 160 H -0.12 -0.33 0.27 -0.55 8.40 7.67 1ja0A1 ASP 160 HA -0.11 0.23 0.75 -0.75 4.63 4.74 1ja0A1 ASP 160 HB2 -0.06 0.11 -0.06 -0.04 2.71 2.66 1ja0A1 ASP 160 HB3 -0.03 -0.10 0.02 -0.04 2.70 2.55 1ja0A1 VAL 161 H -0.05 -0.34 0.18 -0.55 8.24 7.49 1ja0A1 VAL 161 HA 0.06 -0.01 0.36 -0.75 4.13 3.79 1ja0A1 VAL 161 HB 0.17 0.02 -0.01 -0.04 2.12 2.26 1ja0A1 VAL 161 HG13 0.21 0.02 -0.11 -0.04 0.97 1.06 1ja0A1 VAL 161 HG23 0.33 -0.05 0.10 -0.04 0.95 1.29 1ja0A1 ASP 162 H 0.06 0.07 0.20 -0.55 8.40 8.19 1ja0A1 ASP 162 HA 0.02 0.42 1.04 -0.75 4.63 5.36 1ja0A1 ASP 162 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 1ja0A1 ASP 162 HB3 0.04 -0.06 0.25 -0.04 2.70 2.89 1ja0A1 LEU 163 H 0.05 0.83 0.16 -0.55 8.37 8.87 1ja0A1 LEU 163 HA 0.11 0.16 0.61 -0.75 4.35 4.48 1ja0A1 LEU 163 HB2 0.07 -0.01 -0.25 -0.04 1.64 1.41 1ja0A1 LEU 163 HB3 0.13 -0.05 -0.02 -0.04 1.64 1.65 1ja0A1 LEU 163 HG 0.10 0.15 -0.22 -0.04 1.64 1.63 1ja0A1 LEU 163 HD13 0.18 -0.01 -0.10 -0.04 0.93 0.95 1ja0A1 LEU 163 HD23 0.24 -0.00 -0.34 -0.04 0.89 0.75 1ja0A1 THR 164 H 0.06 0.04 -0.40 -0.55 8.28 7.43 1ja0A1 THR 164 HA 0.07 0.25 0.35 -0.75 4.39 4.31 1ja0A1 THR 164 HB 0.05 0.00 0.04 -0.04 4.32 4.37 1ja0A1 THR 164 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.14 1ja0A1 GLY 165 H 0.09 0.15 0.20 -0.55 8.43 8.32 1ja0A1 GLY 165 HA2 0.10 -0.03 0.34 -0.51 4.01 3.92 1ja0A1 GLY 165 HA3 0.09 0.11 0.53 -0.51 4.01 4.23 1ja0A1 VAL 166 H 0.13 0.49 -0.20 -0.55 8.24 8.11 1ja0A1 VAL 166 HA 0.16 0.10 0.67 -0.75 4.13 4.31 1ja0A1 VAL 166 HB 0.17 0.14 0.11 -0.04 2.12 2.50 1ja0A1 VAL 166 HG13 0.26 -0.05 -0.28 -0.04 0.97 0.86 1ja0A1 VAL 166 HG23 0.15 -0.02 -0.16 -0.04 0.95 0.88 1ja0A1 LYS 167 H 0.18 0.23 0.14 -0.55 8.42 8.42 1ja0A1 LYS 167 HA 0.08 0.26 0.81 -0.75 4.32 4.72 1ja0A1 LYS 167 HB2 0.18 0.10 0.21 -0.04 1.87 2.32 1ja0A1 LYS 167 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 1ja0A1 LYS 167 HG2 0.19 0.08 -0.00 -0.04 1.46 1.68 1ja0A1 LYS 167 HG3 0.25 0.04 -0.01 -0.04 1.46 1.70 1ja0A1 LYS 167 HD2 -0.27 -0.02 -0.12 -0.04 1.69 1.24 1ja0A1 LYS 167 HD3 0.04 -0.02 -0.34 -0.04 1.68 1.31 1ja0A1 LYS 167 HE2 0.18 0.09 -0.09 -0.04 2.99 3.14 1ja0A1 LYS 167 HE3 0.32 0.02 -0.05 -0.04 2.99 3.24 1ja0A1 PHE 168 H -0.07 0.54 0.41 -0.55 8.34 8.67 1ja0A1 PHE 168 HA 0.17 0.32 0.98 -0.75 4.62 5.34 1ja0A1 PHE 168 HB2 0.31 -0.05 0.09 -0.04 3.15 3.46 1ja0A1 PHE 168 HB3 0.22 0.01 -0.26 -0.04 3.06 2.98 1ja0A1 PHE 168 HD2 0.16 0.04 -0.33 -0.04 7.28 7.12 1ja0A1 PHE 168 HE2 0.06 0.05 -0.39 -0.04 7.38 7.06 1ja0A1 PHE 168 HZ 0.02 0.06 -0.09 -0.04 7.32 7.28 1ja0A1 ALA 169 H 0.48 0.48 0.36 -0.55 8.40 9.18 1ja0A1 ALA 169 HA 0.14 0.14 0.63 -0.75 4.34 4.50 1ja0A1 ALA 169 HB3 0.46 0.02 -0.10 -0.04 1.41 1.75 1ja0A1 VAL 170 H 0.37 0.31 0.13 -0.55 8.24 8.50 1ja0A1 VAL 170 HA 0.30 0.16 1.21 -0.75 4.13 5.04 1ja0A1 VAL 170 HB 0.22 -0.02 0.13 -0.04 2.12 2.42 1ja0A1 VAL 170 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 1ja0A1 VAL 170 HG23 0.40 -0.01 -0.22 -0.04 0.95 1.08 1ja0A1 PHE 171 H 0.01 0.55 0.29 -0.55 8.34 8.64 1ja0A1 PHE 171 HA -0.68 0.08 1.10 -0.75 4.62 4.36 1ja0A1 PHE 171 HB2 -2.27 0.07 0.02 -0.04 3.15 0.92 1ja0A1 PHE 171 HB3 -0.56 -0.04 0.17 -0.04 3.06 2.59 1ja0A1 PHE 171 HD2 -0.92 -0.01 -0.06 -0.04 7.28 6.25 1ja0A1 PHE 171 HE2 -0.08 -0.02 -0.20 -0.04 7.38 7.04 1ja0A1 PHE 171 HZ -0.02 -0.08 -0.08 -0.04 7.32 7.10 1ja0A1 GLY 172 H -0.59 0.81 0.27 -0.55 8.43 8.37 1ja0A1 GLY 172 HA2 -0.20 0.20 0.98 -0.51 4.01 4.48 1ja0A1 GLY 172 HA3 -0.30 -0.04 0.41 -0.51 4.01 3.57 1ja0A1 LEU 173 H -0.12 0.85 0.52 -0.55 8.37 9.08 1ja0A1 LEU 173 HA -0.13 0.12 0.97 -0.75 4.35 4.56 1ja0A1 LEU 173 HB2 0.03 -0.02 0.18 -0.04 1.64 1.79 1ja0A1 LEU 173 HB3 0.05 -0.02 0.04 -0.04 1.64 1.66 1ja0A1 LEU 173 HG 0.39 0.02 -0.08 -0.04 1.64 1.93 1ja0A1 LEU 173 HD13 0.27 -0.00 -0.39 -0.04 0.93 0.76 1ja0A1 LEU 173 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1ja0A1 GLY 174 H 0.02 0.48 0.17 -0.55 8.43 8.56 1ja0A1 GLY 174 HA2 -0.01 0.21 0.89 -0.51 4.01 4.59 1ja0A1 GLY 174 HA3 0.05 -0.10 0.45 -0.51 4.01 3.91 1ja0A1 ASN 175 H 0.39 0.27 0.11 -0.55 8.53 8.74 1ja0A1 ASN 175 HA 0.13 -0.14 0.71 -0.75 4.76 4.71 1ja0A1 ASN 175 HB2 0.09 0.15 -0.25 -0.04 2.88 2.82 1ja0A1 ASN 175 HB3 0.29 0.06 0.06 -0.04 2.79 3.16 1ja0A1 ASN 175 HD21 0.08 0.15 -0.12 -0.04 7.03 7.10 1ja0A1 ASN 175 HD22 0.09 0.07 -0.02 -0.04 7.74 7.84 1ja0A1 LYS 176 H -0.22 0.12 0.16 -0.55 8.42 7.92 1ja0A1 LYS 176 HA -0.66 0.14 0.41 -0.75 4.32 3.46 1ja0A1 LYS 176 HB2 -0.23 -0.04 0.07 -0.04 1.87 1.64 1ja0A1 LYS 176 HB3 -0.32 0.15 0.06 -0.04 1.79 1.63 1ja0A1 LYS 176 HG2 -1.11 0.10 0.03 -0.04 1.46 0.44 1ja0A1 LYS 176 HG3 -0.74 -0.18 0.08 -0.04 1.46 0.58 1ja0A1 LYS 176 HD2 -0.15 -0.05 0.01 -0.04 1.69 1.46 1ja0A1 LYS 176 HD3 -0.20 0.10 0.01 -0.04 1.68 1.55 1ja0A1 LYS 176 HE2 -0.09 0.08 -0.01 -0.04 2.99 2.93 1ja0A1 LYS 176 HE3 -0.05 -0.10 -0.01 -0.04 2.99 2.79 1ja0A1 THR 177 H -0.01 -0.12 -0.39 -0.55 8.28 7.21 1ja0A1 THR 177 HA -0.09 0.13 0.28 -0.75 4.39 3.95 1ja0A1 THR 177 HB -0.02 -0.07 -0.09 -0.04 4.32 4.10 1ja0A1 THR 177 HG23 -0.26 0.01 -0.17 -0.04 1.22 0.75 1ja0A1 TYR 178 H 0.23 0.31 -0.63 -0.55 8.29 7.64 1ja0A1 TYR 178 HA -0.04 0.20 0.85 -0.75 4.56 4.81 1ja0A1 TYR 178 HB2 0.04 0.06 -0.07 -0.04 3.06 3.04 1ja0A1 TYR 178 HB3 -0.01 -0.12 0.01 -0.04 2.98 2.82 1ja0A1 TYR 178 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.01 1ja0A1 TYR 178 HE2 -0.08 0.04 -0.03 -0.04 6.85 6.73 1ja0A1 GLU 179 H 0.04 0.08 0.09 -0.55 8.60 8.26 1ja0A1 GLU 179 HA -0.09 0.15 0.43 -0.75 4.29 4.02 1ja0A1 GLU 179 HB2 -0.28 -0.10 0.11 -0.04 2.09 1.78 1ja0A1 GLU 179 HB3 -0.52 0.09 -0.04 -0.04 1.99 1.48 1ja0A1 GLU 179 HG2 -0.10 -0.06 0.03 -0.04 2.34 2.17 1ja0A1 GLU 179 HG3 -0.15 0.04 0.00 -0.04 2.34 2.19 1ja0A1 HIS 180 H 0.01 0.02 -0.13 -0.55 8.41 7.76 1ja0A1 HIS 180 HA 0.08 0.28 0.79 -0.75 4.63 5.02 1ja0A1 HIS 180 HB2 0.03 -0.13 0.13 -0.04 3.26 3.25 1ja0A1 HIS 180 HB3 0.02 0.03 0.04 -0.04 3.20 3.24 1ja0A1 HIS 180 HD2 0.03 0.07 -0.10 -0.04 6.97 6.92 1ja0A1 HIS 180 HE1 0.00 0.06 -0.06 -0.04 7.75 7.71 1ja0A1 PHE 181 H 0.27 0.39 -0.11 -0.55 8.34 8.34 1ja0A1 PHE 181 HA 0.04 -0.09 0.38 -0.75 4.62 4.19 1ja0A1 PHE 181 HB2 0.04 0.17 0.02 -0.04 3.15 3.35 1ja0A1 PHE 181 HB3 0.03 0.09 0.07 -0.04 3.06 3.21 1ja0A1 PHE 181 HD2 0.02 -0.05 -0.11 -0.04 7.28 7.09 1ja0A1 PHE 181 HE2 0.00 -0.01 -0.15 -0.04 7.38 7.18 1ja0A1 PHE 181 HZ -0.00 0.10 -0.25 -0.04 7.32 7.13 1ja0A1 ASN 182 H -0.02 0.02 0.20 -0.55 8.53 8.18 1ja0A1 ASN 182 HA -0.17 -0.04 0.28 -0.75 4.76 4.07 1ja0A1 ASN 182 HB2 -0.93 0.12 -0.38 -0.04 2.88 1.65 1ja0A1 ASN 182 HB3 -0.35 -0.06 0.15 -0.04 2.79 2.50 1ja0A1 ASN 182 HD21 -0.31 0.12 -0.19 -0.04 7.03 6.60 1ja0A1 ASN 182 HD22 -1.30 0.04 -0.19 -0.04 7.74 6.25 1ja0A1 ALA 183 H 0.00 0.25 -0.54 -0.55 8.40 7.57 1ja0A1 ALA 183 HA -0.00 0.14 0.24 -0.75 4.34 3.96 1ja0A1 ALA 183 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1ja0A1 MET 184 H -0.03 -0.01 -0.29 -0.55 8.47 7.59 1ja0A1 MET 184 HA 0.07 0.19 0.36 -0.75 4.52 4.38 1ja0A1 MET 184 HB2 -0.04 0.12 -0.08 -0.04 2.15 2.11 1ja0A1 MET 184 HB3 -0.00 -0.13 -0.22 -0.04 2.03 1.64 1ja0A1 MET 184 HG2 0.04 -0.05 0.03 -0.04 2.63 2.61 1ja0A1 MET 184 HG3 0.08 -0.05 -0.24 -0.04 2.56 2.31 1ja0A1 MET 184 HE3 0.17 -0.00 -0.01 -0.04 2.10 2.21 1ja0A1 GLY 185 H -0.05 0.01 -0.25 -0.55 8.43 7.60 1ja0A1 GLY 185 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 1ja0A1 GLY 185 HA3 -0.09 0.02 0.28 -0.51 4.01 3.71 1ja0A1 LYS 186 H -0.07 0.65 -0.10 -0.55 8.42 8.34 1ja0A1 LYS 186 HA -0.03 -0.01 0.34 -0.75 4.32 3.88 1ja0A1 LYS 186 HB2 -0.01 0.13 0.01 -0.04 1.87 1.96 1ja0A1 LYS 186 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.73 1ja0A1 LYS 186 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.24 1ja0A1 LYS 186 HG3 -0.16 0.05 0.03 -0.04 1.46 1.33 1ja0A1 LYS 186 HD2 -0.06 0.11 -0.17 -0.04 1.69 1.52 1ja0A1 LYS 186 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1ja0A1 LYS 186 HE2 -0.08 -0.04 -0.08 -0.04 2.99 2.75 1ja0A1 LYS 186 HE3 -0.27 -0.06 -0.15 -0.04 2.99 2.46 1ja0A1 TYR 187 H 0.11 0.30 -0.53 -0.55 8.29 7.62 1ja0A1 TYR 187 HA -0.07 0.08 0.53 -0.75 4.56 4.35 1ja0A1 TYR 187 HB2 -0.01 0.09 0.10 -0.04 3.06 3.20 1ja0A1 TYR 187 HB3 -0.01 0.05 0.18 -0.04 2.98 3.16 1ja0A1 TYR 187 HD2 -0.09 -0.03 -0.06 -0.04 7.15 6.92 1ja0A1 TYR 187 HE2 -0.38 0.03 -0.04 -0.04 6.85 6.42 1ja0A1 VAL 188 H 0.01 0.53 0.04 -0.55 8.24 8.26 1ja0A1 VAL 188 HA -0.40 0.05 0.40 -0.75 4.13 3.43 1ja0A1 VAL 188 HB -0.03 0.04 0.16 -0.04 2.12 2.25 1ja0A1 VAL 188 HG13 -0.33 -0.01 -0.19 -0.04 0.97 0.40 1ja0A1 VAL 188 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1ja0A1 ASP 189 H -0.03 0.50 -0.09 -0.55 8.40 8.23 1ja0A1 ASP 189 HA 0.15 0.02 0.32 -0.75 4.63 4.37 1ja0A1 ASP 189 HB2 0.17 -0.09 0.08 -0.04 2.71 2.84 1ja0A1 ASP 189 HB3 0.05 0.09 0.08 -0.04 2.70 2.88 1ja0A1 GLN 190 H -0.11 0.31 -0.39 -0.55 8.47 7.73 1ja0A1 GLN 190 HA -0.04 0.04 0.47 -0.75 4.36 4.08 1ja0A1 GLN 190 HB2 -0.05 0.08 0.16 -0.04 2.15 2.30 1ja0A1 GLN 190 HB3 -0.16 0.05 0.17 -0.04 2.02 2.04 1ja0A1 GLN 190 HG2 -0.08 -0.02 -0.00 -0.04 2.40 2.26 1ja0A1 GLN 190 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.29 1ja0A1 GLN 190 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1ja0A1 GLN 190 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1ja0A1 ARG 191 H -0.47 0.66 -0.04 -0.55 8.46 8.06 1ja0A1 ARG 191 HA -0.34 0.06 0.48 -0.75 4.34 3.79 1ja0A1 ARG 191 HB2 -1.18 0.01 0.10 -0.04 1.90 0.79 1ja0A1 ARG 191 HB3 -0.72 -0.02 0.13 -0.04 1.80 1.15 1ja0A1 ARG 191 HG2 -0.58 -0.05 -0.09 -0.04 1.67 0.91 1ja0A1 ARG 191 HG3 -0.44 -0.04 -0.19 -0.04 1.67 0.96 1ja0A1 ARG 191 HD2 -0.30 -0.10 0.13 -0.04 3.22 2.91 1ja0A1 ARG 191 HD3 -0.33 -0.05 -0.01 -0.04 3.22 2.79 1ja0A1 LEU 192 H -0.40 0.54 -0.11 -0.55 8.37 7.85 1ja0A1 LEU 192 HA -0.26 0.03 0.35 -0.75 4.35 3.72 1ja0A1 LEU 192 HB2 -0.99 0.10 -0.00 -0.04 1.64 0.70 1ja0A1 LEU 192 HB3 -0.80 -0.01 -0.13 -0.04 1.64 0.66 1ja0A1 LEU 192 HG -0.37 0.08 0.00 -0.04 1.64 1.31 1ja0A1 LEU 192 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.56 1ja0A1 LEU 192 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1ja0A1 GLU 193 H -0.19 0.27 -0.41 -0.55 8.60 7.72 1ja0A1 GLU 193 HA 0.11 0.34 0.45 -0.75 4.29 4.44 1ja0A1 GLU 193 HB2 0.25 -0.02 0.08 -0.04 2.09 2.36 1ja0A1 GLU 193 HB3 0.02 0.12 0.10 -0.04 1.99 2.20 1ja0A1 GLU 193 HG2 0.04 -0.00 -0.21 -0.04 2.34 2.13 1ja0A1 GLU 193 HG3 0.11 0.07 0.06 -0.04 2.34 2.53 1ja0A1 GLN 194 H -0.12 0.30 -0.22 -0.55 8.47 7.89 1ja0A1 GLN 194 HA -0.05 0.01 0.42 -0.75 4.36 3.98 1ja0A1 GLN 194 HB2 -0.15 0.19 0.17 -0.04 2.15 2.31 1ja0A1 GLN 194 HB3 -0.10 -0.04 0.06 -0.04 2.02 1.90 1ja0A1 GLN 194 HG2 -0.07 -0.08 0.05 -0.04 2.40 2.26 1ja0A1 GLN 194 HG3 -0.11 0.38 0.18 -0.04 2.39 2.79 1ja0A1 GLN 194 HE21 -0.07 -0.05 -0.04 -0.04 6.97 6.78 1ja0A1 GLN 194 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.53 1ja0A1 LEU 195 H -0.13 0.32 -0.29 -0.55 8.37 7.73 1ja0A1 LEU 195 HA -0.08 0.14 0.46 -0.75 4.35 4.12 1ja0A1 LEU 195 HB2 -0.10 0.01 0.08 -0.04 1.64 1.59 1ja0A1 LEU 195 HB3 -0.05 -0.08 0.07 -0.04 1.64 1.54 1ja0A1 LEU 195 HG -0.22 0.09 -0.02 -0.04 1.64 1.45 1ja0A1 LEU 195 HD13 -0.32 -0.04 -0.11 -0.04 0.93 0.42 1ja0A1 LEU 195 HD23 -0.21 0.05 -0.13 -0.04 0.89 0.56 1ja0A1 GLY 196 H -0.01 0.44 -0.67 -0.55 8.43 7.64 1ja0A1 GLY 196 HA2 0.03 0.05 0.23 -0.51 4.01 3.81 1ja0A1 GLY 196 HA3 0.03 -0.01 0.82 -0.51 4.01 4.34 1ja0A1 ALA 197 H 0.03 0.35 -0.03 -0.55 8.40 8.21 1ja0A1 ALA 197 HA 0.15 0.09 0.54 -0.75 4.34 4.37 1ja0A1 ALA 197 HB3 0.15 -0.00 -0.10 -0.04 1.41 1.41 1ja0A1 GLN 198 H 0.20 0.65 0.32 -0.55 8.47 9.09 1ja0A1 GLN 198 HA 0.12 0.10 0.78 -0.75 4.36 4.60 1ja0A1 GLN 198 HB2 0.07 -0.03 0.05 -0.04 2.15 2.20 1ja0A1 GLN 198 HB3 -0.00 -0.00 -0.03 -0.04 2.02 1.95 1ja0A1 GLN 198 HG2 -0.10 0.15 -0.03 -0.04 2.40 2.37 1ja0A1 GLN 198 HG3 0.01 -0.04 0.09 -0.04 2.39 2.41 1ja0A1 GLN 198 HE21 0.06 -0.02 0.00 -0.04 6.97 6.97 1ja0A1 GLN 198 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 1ja0A1 ARG 199 H -0.11 0.16 0.18 -0.55 8.46 8.13 1ja0A1 ARG 199 HA -1.21 0.20 0.79 -0.75 4.34 3.36 1ja0A1 ARG 199 HB2 -0.58 0.04 -0.00 -0.04 1.90 1.31 1ja0A1 ARG 199 HB3 -0.21 -0.01 0.13 -0.04 1.80 1.67 1ja0A1 ARG 199 HG2 -0.21 -0.09 -0.25 -0.04 1.67 1.08 1ja0A1 ARG 199 HG3 -0.46 0.06 0.09 -0.04 1.67 1.32 1ja0A1 ARG 199 HD2 -0.05 -0.11 -0.06 -0.04 3.22 2.96 1ja0A1 ARG 199 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1ja0A1 ILE 200 H -0.32 0.69 0.34 -0.55 8.25 8.41 1ja0A1 ILE 200 HA -0.34 0.23 0.96 -0.75 4.18 4.28 1ja0A1 ILE 200 HB -0.35 0.01 0.05 -0.04 1.89 1.56 1ja0A1 ILE 200 HG12 -0.08 0.03 -0.15 -0.04 1.49 1.25 1ja0A1 ILE 200 HG13 -0.14 0.08 -0.04 -0.04 1.21 1.07 1ja0A1 ILE 200 HG23 -0.88 0.01 -0.09 -0.04 0.93 -0.07 1ja0A1 ILE 200 HD13 -0.01 -0.02 -0.34 -0.04 0.88 0.46 1ja0A1 PHE 201 H -0.10 0.15 0.04 -0.55 8.34 7.88 1ja0A1 PHE 201 HA -0.11 0.08 0.42 -0.75 4.62 4.25 1ja0A1 PHE 201 HB2 -0.17 0.18 -0.30 -0.04 3.15 2.82 1ja0A1 PHE 201 HB3 0.09 -0.12 -0.09 -0.04 3.06 2.90 1ja0A1 PHE 201 HD2 -0.31 0.01 0.00 -0.04 7.28 6.94 1ja0A1 PHE 201 HE2 -0.75 -0.02 -0.02 -0.04 7.38 6.56 1ja0A1 PHE 201 HZ -0.24 -0.04 -0.07 -0.04 7.32 6.93 1ja0A1 GLU 202 H -0.81 0.16 0.08 -0.55 8.60 7.48 1ja0A1 GLU 202 HA -0.14 -0.01 0.35 -0.75 4.29 3.73 1ja0A1 GLU 202 HB2 -0.16 0.02 0.03 -0.04 2.09 1.94 1ja0A1 GLU 202 HB3 -0.34 0.02 0.11 -0.04 1.99 1.74 1ja0A1 GLU 202 HG2 -1.44 -0.04 0.04 -0.04 2.34 0.86 1ja0A1 GLU 202 HG3 -0.22 0.06 -0.26 -0.04 2.34 1.87 1ja0A1 LEU 203 H 0.01 0.07 0.18 -0.55 8.37 8.08 1ja0A1 LEU 203 HA 0.16 0.12 0.56 -0.75 4.35 4.44 1ja0A1 LEU 203 HB2 0.06 0.01 0.15 -0.04 1.64 1.83 1ja0A1 LEU 203 HB3 0.02 -0.03 0.12 -0.04 1.64 1.71 1ja0A1 LEU 203 HG -0.06 -0.01 -0.35 -0.04 1.64 1.17 1ja0A1 LEU 203 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1ja0A1 LEU 203 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1ja0A1 GLY 204 H -0.01 0.74 0.57 -0.55 8.43 9.19 1ja0A1 GLY 204 HA2 0.12 0.16 0.78 -0.51 4.01 4.56 1ja0A1 GLY 204 HA3 -0.42 -0.04 0.45 -0.51 4.01 3.50 1ja0A1 LEU 205 H -0.02 0.24 0.06 -0.55 8.37 8.10 1ja0A1 LEU 205 HA -0.35 0.14 0.92 -0.75 4.35 4.31 1ja0A1 LEU 205 HB2 0.04 0.03 0.15 -0.04 1.64 1.81 1ja0A1 LEU 205 HB3 -0.08 -0.06 0.01 -0.04 1.64 1.47 1ja0A1 LEU 205 HG -0.09 0.08 -0.36 -0.04 1.64 1.23 1ja0A1 LEU 205 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 1ja0A1 LEU 205 HD23 -0.37 0.00 -0.12 -0.04 0.89 0.36 1ja0A1 GLY 206 H -0.61 0.62 0.10 -0.55 8.43 7.99 1ja0A1 GLY 206 HA2 0.15 0.06 0.52 -0.51 4.01 4.22 1ja0A1 GLY 206 HA3 0.03 0.05 0.34 -0.51 4.01 3.91 1ja0A1 ASP 207 H 0.17 0.20 0.13 -0.55 8.40 8.35 1ja0A1 ASP 207 HA 0.22 0.17 0.96 -0.75 4.63 5.22 1ja0A1 ASP 207 HB2 0.17 0.22 -0.05 -0.04 2.71 3.00 1ja0A1 ASP 207 HB3 0.11 -0.00 0.17 -0.04 2.70 2.93 1ja0A1 ASP 208 H 0.13 0.66 0.30 -0.55 8.40 8.95 1ja0A1 ASP 208 HA 0.12 -0.07 0.46 -0.75 4.63 4.38 1ja0A1 ASP 208 HB2 0.08 0.09 0.19 -0.04 2.71 3.03 1ja0A1 ASP 208 HB3 0.08 -0.04 0.15 -0.04 2.70 2.85 1ja0A1 ASP 209 H 0.07 -0.10 -0.09 -0.55 8.40 7.74 1ja0A1 ASP 209 HA 0.04 0.12 0.41 -0.75 4.63 4.44 1ja0A1 ASP 209 HB2 0.02 -0.15 0.13 -0.04 2.71 2.67 1ja0A1 ASP 209 HB3 -0.00 -0.10 0.09 -0.04 2.70 2.64 1ja0A1 GLY 210 H 0.06 -0.03 -0.37 -0.55 8.43 7.54 1ja0A1 GLY 210 HA2 0.04 0.20 0.72 -0.51 4.01 4.47 1ja0A1 GLY 210 HA3 0.06 -0.06 0.35 -0.51 4.01 3.86 1ja0A1 ASN 211 H 0.11 0.10 0.05 -0.55 8.53 8.23 1ja0A1 ASN 211 HA 0.12 0.24 0.75 -0.75 4.76 5.12 1ja0A1 ASN 211 HB2 0.11 0.16 -0.09 -0.04 2.88 3.02 1ja0A1 ASN 211 HB3 0.14 -0.04 0.21 -0.04 2.79 3.05 1ja0A1 ASN 211 HD21 0.24 0.08 0.01 -0.04 7.03 7.32 1ja0A1 ASN 211 HD22 0.17 -0.02 0.00 -0.04 7.74 7.86 1ja0A1 LEU 212 H 0.16 0.31 0.04 -0.55 8.37 8.33 1ja0A1 LEU 212 HA 0.23 -0.11 0.29 -0.75 4.35 4.01 1ja0A1 LEU 212 HB2 0.18 -0.02 -0.18 -0.04 1.64 1.58 1ja0A1 LEU 212 HB3 0.22 0.07 0.05 -0.04 1.64 1.94 1ja0A1 LEU 212 HG 0.53 0.06 -0.19 -0.04 1.64 2.00 1ja0A1 LEU 212 HD13 0.29 -0.01 -0.12 -0.04 0.93 1.04 1ja0A1 LEU 212 HD23 0.18 0.01 -0.04 -0.04 0.89 0.99 1ja0A1 GLU 213 H 0.24 0.15 -0.22 -0.55 8.60 8.22 1ja0A1 GLU 213 HA 0.34 0.05 0.36 -0.75 4.29 4.30 1ja0A1 GLU 213 HB2 0.28 0.03 0.08 -0.04 2.09 2.45 1ja0A1 GLU 213 HB3 0.29 0.01 0.05 -0.04 1.99 2.30 1ja0A1 GLU 213 HG2 0.26 0.07 -0.01 -0.04 2.34 2.62 1ja0A1 GLU 213 HG3 0.13 0.07 -0.26 -0.04 2.34 2.24 1ja0A1 GLU 214 H 0.20 0.23 -0.18 -0.55 8.60 8.32 1ja0A1 GLU 214 HA 0.12 0.13 0.53 -0.75 4.29 4.31 1ja0A1 GLU 214 HB2 0.15 0.08 0.19 -0.04 2.09 2.47 1ja0A1 GLU 214 HB3 0.13 0.03 0.03 -0.04 1.99 2.14 1ja0A1 GLU 214 HG2 0.23 -0.08 0.06 -0.04 2.34 2.51 1ja0A1 GLU 214 HG3 0.17 0.05 0.07 -0.04 2.34 2.58 1ja0A1 ASP 215 H 0.20 0.34 -0.02 -0.55 8.40 8.37 1ja0A1 ASP 215 HA 0.19 0.09 0.42 -0.75 4.63 4.57 1ja0A1 ASP 215 HB2 0.29 0.02 0.21 -0.04 2.71 3.19 1ja0A1 ASP 215 HB3 0.29 0.03 0.00 -0.04 2.70 2.98 1ja0A1 PHE 216 H 0.22 0.45 -0.26 -0.55 8.34 8.20 1ja0A1 PHE 216 HA -0.64 0.02 0.42 -0.75 4.62 3.66 1ja0A1 PHE 216 HB2 -0.91 -0.06 0.07 -0.04 3.15 2.20 1ja0A1 PHE 216 HB3 -0.45 0.18 0.11 -0.04 3.06 2.87 1ja0A1 PHE 216 HD2 -1.54 0.00 -0.04 -0.04 7.28 5.67 1ja0A1 PHE 216 HE2 -0.33 0.02 -0.05 -0.04 7.38 6.99 1ja0A1 PHE 216 HZ -0.06 0.11 0.01 -0.04 7.32 7.34 1ja0A1 ILE 217 H 0.03 0.32 -0.20 -0.55 8.25 7.85 1ja0A1 ILE 217 HA -0.23 0.05 0.51 -0.75 4.18 3.75 1ja0A1 ILE 217 HB 0.03 0.07 0.21 -0.04 1.89 2.15 1ja0A1 ILE 217 HG12 0.00 -0.04 0.03 -0.04 1.49 1.44 1ja0A1 ILE 217 HG13 0.07 0.19 0.14 -0.04 1.21 1.58 1ja0A1 ILE 217 HG23 -0.01 0.04 -0.15 -0.04 0.93 0.77 1ja0A1 ILE 217 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.76 1ja0A1 THR 218 H 0.06 0.50 -0.03 -0.55 8.28 8.27 1ja0A1 THR 218 HA 0.04 0.14 0.48 -0.75 4.39 4.30 1ja0A1 THR 218 HB 0.09 0.01 0.11 -0.04 4.32 4.49 1ja0A1 THR 218 HG23 0.09 0.11 0.07 -0.04 1.22 1.45 1ja0A1 TRP 219 H 0.16 0.24 -0.43 -0.55 7.97 7.39 1ja0A1 TRP 219 HA 0.14 0.09 0.51 -0.75 4.62 4.60 1ja0A1 TRP 219 HB2 0.14 0.05 0.12 -0.04 3.23 3.50 1ja0A1 TRP 219 HB3 -0.34 0.08 0.17 -0.04 3.23 3.09 1ja0A1 TRP 219 HD1 0.20 0.00 -0.01 -0.04 7.22 7.37 1ja0A1 TRP 219 HE1 0.15 0.41 -0.05 -0.04 10.20 10.67 1ja0A1 TRP 219 HE3 -0.68 0.09 -0.16 -0.04 7.59 6.80 1ja0A1 TRP 219 HZ2 0.18 -0.00 -0.29 -0.04 7.44 7.29 1ja0A1 TRP 219 HZ3 -0.81 0.01 -0.11 -0.04 7.13 6.17 1ja0A1 TRP 219 HH2 -0.76 0.00 -0.21 -0.04 7.19 6.19 1ja0A1 ARG 220 H -0.19 0.63 0.00 -0.55 8.46 8.34 1ja0A1 ARG 220 HA -0.36 -0.03 0.39 -0.75 4.34 3.59 1ja0A1 ARG 220 HB2 -0.83 0.10 0.18 -0.04 1.90 1.31 1ja0A1 ARG 220 HB3 -0.24 0.09 0.11 -0.04 1.80 1.72 1ja0A1 ARG 220 HG2 0.13 -0.04 0.06 -0.04 1.67 1.78 1ja0A1 ARG 220 HG3 -0.12 -0.06 -0.01 -0.04 1.67 1.44 1ja0A1 ARG 220 HD2 0.10 0.07 -0.14 -0.04 3.22 3.21 1ja0A1 ARG 220 HD3 0.34 0.02 -0.08 -0.04 3.22 3.45 1ja0A1 GLU 221 H -0.08 0.45 -0.36 -0.55 8.60 8.06 1ja0A1 GLU 221 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1ja0A1 GLU 221 HB2 -0.01 0.27 0.20 -0.04 2.09 2.51 1ja0A1 GLU 221 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 1ja0A1 GLU 221 HG2 0.02 -0.02 0.09 -0.04 2.34 2.38 1ja0A1 GLU 221 HG3 0.01 -0.04 0.08 -0.04 2.34 2.36 1ja0A1 GLN 222 H -0.14 0.23 -0.39 -0.55 8.47 7.63 1ja0A1 GLN 222 HA -0.13 0.12 0.72 -0.75 4.36 4.32 1ja0A1 GLN 222 HB2 0.10 0.04 0.16 -0.04 2.15 2.41 1ja0A1 GLN 222 HB3 0.14 -0.06 0.06 -0.04 2.02 2.12 1ja0A1 GLN 222 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 1ja0A1 GLN 222 HG3 0.03 0.19 0.07 -0.04 2.39 2.63 1ja0A1 GLN 222 HE21 0.07 -0.05 0.01 -0.04 6.97 6.95 1ja0A1 GLN 222 HE22 0.05 0.01 0.01 -0.04 7.69 7.72 1ja0A1 PHE 223 H -0.64 0.58 -0.01 -0.55 8.34 7.71 1ja0A1 PHE 223 HA -2.33 -0.01 0.35 -0.75 4.62 1.87 1ja0A1 PHE 223 HB2 -2.02 0.02 0.02 -0.04 3.15 1.14 1ja0A1 PHE 223 HB3 -1.11 0.04 0.20 -0.04 3.06 2.16 1ja0A1 PHE 223 HD2 -1.65 0.00 -0.08 -0.04 7.28 5.51 1ja0A1 PHE 223 HE2 -1.12 -0.00 -0.17 -0.04 7.38 6.04 1ja0A1 PHE 223 HZ -0.39 0.02 -0.21 -0.04 7.32 6.70 1ja0A1 TRP 224 H -0.42 0.33 -0.02 -0.55 7.97 7.31 1ja0A1 TRP 224 HA -0.80 -0.02 0.30 -0.75 4.62 3.34 1ja0A1 TRP 224 HB2 -0.42 0.12 0.03 -0.04 3.23 2.92 1ja0A1 TRP 224 HB3 -1.29 0.02 -0.10 -0.04 3.23 1.81 1ja0A1 TRP 224 HD1 -0.03 0.11 -0.01 -0.04 7.22 7.26 1ja0A1 TRP 224 HE1 0.12 -0.06 -0.04 -0.04 10.20 10.18 1ja0A1 TRP 224 HE3 -0.58 -0.01 -0.05 -0.04 7.59 6.91 1ja0A1 TRP 224 HZ2 0.19 0.18 0.03 -0.04 7.44 7.80 1ja0A1 TRP 224 HZ3 -0.09 0.06 -0.13 -0.04 7.13 6.94 1ja0A1 TRP 224 HH2 0.12 -0.02 -0.11 -0.04 7.19 7.15 1ja0A1 PRO 225 HA -0.09 0.05 0.44 -0.51 4.44 4.32 1ja0A1 PRO 225 HB2 -0.13 0.07 0.05 -0.04 2.28 2.23 1ja0A1 PRO 225 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.97 1ja0A1 PRO 225 HG2 -0.06 0.16 0.12 -0.04 2.03 2.20 1ja0A1 PRO 225 HG3 -0.02 -0.04 0.02 -0.04 2.03 1.95 1ja0A1 PRO 225 HD2 -0.27 0.17 -0.69 -0.04 3.68 2.85 1ja0A1 PRO 225 HD3 -0.06 0.04 -0.13 -0.04 3.65 3.46 1ja0A1 ALA 226 H -0.42 0.49 -0.17 -0.55 8.40 7.75 1ja0A1 ALA 226 HA -0.13 -0.01 0.46 -0.75 4.34 3.90 1ja0A1 ALA 226 HB3 -0.35 0.04 0.16 -0.04 1.41 1.22 1ja0A1 VAL 227 H -0.55 0.41 -0.11 -0.55 8.24 7.44 1ja0A1 VAL 227 HA -0.08 -0.00 0.34 -0.75 4.13 3.63 1ja0A1 VAL 227 HB -0.25 0.09 0.10 -0.04 2.12 2.02 1ja0A1 VAL 227 HG13 0.17 -0.00 -0.19 -0.04 0.97 0.91 1ja0A1 VAL 227 HG23 -1.25 0.01 -0.15 -0.04 0.95 -0.48 1ja0A1 CYS 228 H -0.09 0.75 -0.09 -0.55 8.50 8.52 1ja0A1 CYS 228 HA 0.10 -0.07 0.08 -0.75 4.58 3.94 1ja0A1 CYS 228 HB2 -0.04 0.02 0.13 -0.04 2.97 3.04 1ja0A1 CYS 228 HB3 0.02 0.05 -0.09 -0.04 2.97 2.91 1ja0A1 GLU 229 H -0.04 0.39 -0.33 -0.55 8.60 8.07 1ja0A1 GLU 229 HA -0.02 0.03 0.50 -0.75 4.29 4.04 1ja0A1 GLU 229 HB2 -0.05 0.06 0.27 -0.04 2.09 2.33 1ja0A1 GLU 229 HB3 -0.03 -0.08 0.02 -0.04 1.99 1.86 1ja0A1 GLU 229 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1ja0A1 GLU 229 HG3 -0.03 -0.13 0.01 -0.04 2.34 2.16 1ja0A1 PHE 230 H 0.02 0.63 0.12 -0.55 8.34 8.56 1ja0A1 PHE 230 HA -0.22 -0.11 0.38 -0.75 4.62 3.91 1ja0A1 PHE 230 HB2 -0.30 -0.02 0.18 -0.04 3.15 2.97 1ja0A1 PHE 230 HB3 -0.64 0.07 0.14 -0.04 3.06 2.59 1ja0A1 PHE 230 HD2 -1.28 0.01 -0.08 -0.04 7.28 5.89 1ja0A1 PHE 230 HE2 -0.23 -0.04 -0.02 -0.04 7.38 7.06 1ja0A1 PHE 230 HZ -0.12 -0.05 -0.02 -0.04 7.32 7.10 1ja0A1 PHE 231 H 0.07 0.56 -0.34 -0.55 8.34 8.07 1ja0A1 PHE 231 HA -0.07 0.03 0.77 -0.75 4.62 4.60 1ja0A1 PHE 231 HB2 0.04 0.11 -0.05 -0.04 3.15 3.21 1ja0A1 PHE 231 HB3 0.03 -0.20 0.12 -0.04 3.06 2.97 1ja0A1 PHE 231 HD2 0.08 0.04 -0.02 -0.04 7.28 7.34 1ja0A1 PHE 231 HE2 0.10 -0.09 -0.06 -0.04 7.38 7.29 1ja0A1 PHE 231 HZ 0.07 0.04 -0.10 -0.04 7.32 7.29 1ja0A1 GLY 232 H 0.15 0.00 0.16 -0.55 8.43 8.20 1ja0A1 GLY 232 HA2 0.01 0.10 0.49 -0.51 4.01 4.11 1ja0A1 GLY 232 HA3 0.04 -0.12 0.35 -0.51 4.01 3.77 1ja0A1 VAL 233 H 0.11 -0.09 -0.16 -0.55 8.24 7.55 1ja0A1 VAL 233 HA 0.03 -0.06 0.26 -0.75 4.13 3.61 1ja0A1 VAL 233 HB 0.06 0.15 0.05 -0.04 2.12 2.34 1ja0A1 VAL 233 HG13 0.01 -0.04 0.03 -0.04 0.97 0.93 1ja0A1 VAL 233 HG23 0.14 -0.05 -0.21 -0.04 0.95 0.79 1ja0A1 GLU 234 H 0.04 0.25 0.12 -0.55 8.60 8.46 1ja0A1 GLU 234 HA 0.06 0.09 0.47 -0.75 4.29 4.16 1ja0A1 GLU 234 HB2 0.02 -0.10 0.12 -0.04 2.09 2.09 1ja0A1 GLU 234 HB3 0.02 0.25 -0.23 -0.04 1.99 1.98 1ja0A1 GLU 234 HG2 -0.00 0.16 -0.33 -0.04 2.34 2.13 1ja0A1 GLU 234 HG3 -0.00 -0.05 -0.09 -0.04 2.34 2.15 1ja0A1 ALA 235 H 0.07 0.09 0.10 -0.55 8.40 8.12 1ja0A1 ALA 235 HA -0.00 0.10 0.47 -0.75 4.34 4.15 1ja0A1 ALA 235 HB3 0.01 0.00 0.13 -0.04 1.41 1.50 1ja0A1 THR 236 H -0.18 0.36 0.33 -0.55 8.28 8.24 1ja0A1 THR 236 HA -0.07 0.03 0.85 -0.75 4.39 4.45 1ja0A1 THR 236 HB -0.16 -0.04 0.04 -0.04 4.32 4.12 1ja0A1 THR 236 HG23 -0.10 -0.03 -0.15 -0.04 1.22 0.89 1ja0A1 GLY 237 H -0.06 0.07 0.15 -0.55 8.43 8.04 1ja0A1 GLY 237 HA2 -0.05 -0.06 0.33 -0.51 4.01 3.72 1ja0A1 GLY 237 HA3 -0.06 0.05 0.40 -0.51 4.01 3.88 1ja0A1 GLU 238 H -0.05 0.03 0.12 -0.55 8.60 8.16 1ja0A1 GLU 238 HA -0.05 0.07 0.47 -0.75 4.29 4.02 1ja0A1 GLU 238 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.14 1ja0A1 GLU 238 HB3 -0.04 -0.12 0.26 -0.04 1.99 2.04 1ja0A1 GLU 238 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 1ja0A1 GLU 238 HG3 -0.04 0.02 -0.06 -0.04 2.34 2.22 1ja0A1 GLU 239 H -0.04 0.05 0.09 -0.55 8.60 8.16 1ja0A1 GLU 239 HA -0.08 0.27 0.80 -0.75 4.29 4.52 1ja0A1 GLU 239 HB2 0.01 0.03 0.01 -0.04 2.09 2.09 1ja0A1 GLU 239 HB3 0.05 -0.21 0.13 -0.04 1.99 1.92 1ja0A1 GLU 239 HG2 0.06 0.01 -0.05 -0.04 2.34 2.32 1ja0A1 GLU 239 HG3 -0.02 0.05 -0.53 -0.04 2.34 1.79 1ja0A1 SER 240 H -0.00 0.05 0.03 -0.55 8.46 7.99 1ja0A1 SER 240 HA -0.02 0.28 0.94 -0.75 4.49 4.93 1ja0A1 SER 240 HB2 -0.06 -0.12 0.20 -0.04 3.95 3.93 1ja0A1 SER 240 HB3 -0.12 -0.01 0.09 -0.04 3.93 3.85 1ja0A1 SER 241 H -0.02 0.07 0.16 -0.55 8.46 8.12 1ja0A1 SER 241 HA 0.06 0.02 0.30 -0.75 4.49 4.12 1ja0A1 SER 241 HB2 0.05 -0.00 0.19 -0.04 3.95 4.14 1ja0A1 SER 241 HB3 0.05 -0.06 -0.11 -0.04 3.93 3.77 1ja0A1 ILE 242 H -0.07 0.00 0.10 -0.55 8.25 7.74 1ja0A1 ILE 242 HA -0.08 0.17 0.77 -0.75 4.18 4.28 1ja0A1 ILE 242 HB -0.19 -0.01 0.05 -0.04 1.89 1.69 1ja0A1 ILE 242 HG12 -0.18 0.08 -0.16 -0.04 1.49 1.19 1ja0A1 ILE 242 HG13 -0.22 -0.20 -0.03 -0.04 1.21 0.72 1ja0A1 ILE 242 HG23 -0.16 0.06 -0.08 -0.04 0.93 0.70 1ja0A1 ILE 242 HD13 -0.79 0.03 -0.03 -0.04 0.88 0.05 1ja0A1 ARG 243 H -0.08 0.16 0.15 -0.55 8.46 8.13 1ja0A1 ARG 243 HA -0.05 0.10 0.65 -0.75 4.34 4.29 1ja0A1 ARG 243 HB2 -0.09 0.04 0.10 -0.04 1.90 1.91 1ja0A1 ARG 243 HB3 -0.09 -0.02 0.09 -0.04 1.80 1.74 1ja0A1 ARG 243 HG2 -0.28 0.01 -0.09 -0.04 1.67 1.26 1ja0A1 ARG 243 HG3 -0.13 0.05 0.03 -0.04 1.67 1.58 1ja0A1 ARG 243 HD2 -0.39 -0.01 -0.01 -0.04 3.22 2.77 1ja0A1 ARG 243 HD3 -0.14 0.02 0.03 -0.04 3.22 3.09 1ja0A1 GLN 244 H -0.11 0.13 0.18 -0.55 8.47 8.12 1ja0A1 GLN 244 HA -0.29 0.14 0.58 -0.75 4.36 4.04 1ja0A1 GLN 244 HB2 -0.23 0.02 0.11 -0.04 2.15 2.01 1ja0A1 GLN 244 HB3 -1.23 0.04 -0.05 -0.04 2.02 0.74 1ja0A1 GLN 244 HG2 -0.33 0.01 -0.01 -0.04 2.40 2.03 1ja0A1 GLN 244 HG3 -0.49 -0.03 0.06 -0.04 2.39 1.88 1ja0A1 GLN 244 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.87 1ja0A1 GLN 244 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 1ja0A1 TYR 245 H -0.07 0.03 -0.01 -0.55 8.29 7.69 1ja0A1 TYR 245 HA -0.03 0.26 1.02 -0.75 4.56 5.07 1ja0A1 TYR 245 HB2 -0.01 -0.06 -0.17 -0.04 3.06 2.77 1ja0A1 TYR 245 HB3 -0.02 -0.01 -0.33 -0.04 2.98 2.58 1ja0A1 TYR 245 HD2 -0.02 0.00 -0.48 -0.04 7.15 6.61 1ja0A1 TYR 245 HE2 -0.03 0.11 -0.22 -0.04 6.85 6.66 1ja0A1 GLU 246 H 0.14 0.68 0.21 -0.55 8.60 9.08 1ja0A1 GLU 246 HA 0.03 0.12 0.85 -0.75 4.29 4.53 1ja0A1 GLU 246 HB2 0.01 0.04 -0.06 -0.04 2.09 2.04 1ja0A1 GLU 246 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 1ja0A1 GLU 246 HG2 0.01 -0.02 -0.52 -0.04 2.34 1.78 1ja0A1 GLU 246 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1ja0A1 LEU 247 H 0.03 0.15 0.11 -0.55 8.37 8.11 1ja0A1 LEU 247 HA 0.02 0.23 0.80 -0.75 4.35 4.65 1ja0A1 LEU 247 HB2 0.08 -0.01 0.02 -0.04 1.64 1.69 1ja0A1 LEU 247 HB3 0.04 -0.00 0.16 -0.04 1.64 1.80 1ja0A1 LEU 247 HG 0.01 -0.06 -0.31 -0.04 1.64 1.25 1ja0A1 LEU 247 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1ja0A1 LEU 247 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1ja0A1 VAL 248 H -0.06 0.61 0.28 -0.55 8.24 8.51 1ja0A1 VAL 248 HA -0.08 0.17 0.91 -0.75 4.13 4.37 1ja0A1 VAL 248 HB -0.13 -0.02 0.16 -0.04 2.12 2.09 1ja0A1 VAL 248 HG13 -0.16 -0.00 -0.14 -0.04 0.97 0.63 1ja0A1 VAL 248 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.77 1ja0A1 VAL 249 H -0.09 0.19 0.01 -0.55 8.24 7.81 1ja0A1 VAL 249 HA -0.17 0.08 0.62 -0.75 4.13 3.91 1ja0A1 VAL 249 HB -0.03 0.00 0.13 -0.04 2.12 2.18 1ja0A1 VAL 249 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1ja0A1 VAL 249 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 1ja0A1 HIS 250 H -0.11 0.44 0.19 -0.55 8.41 8.39 1ja0A1 HIS 250 HA -0.01 0.15 0.65 -0.75 4.63 4.66 1ja0A1 HIS 250 HB2 -0.03 0.01 0.02 -0.04 3.26 3.23 1ja0A1 HIS 250 HB3 -0.02 -0.02 -0.09 -0.04 3.20 3.03 1ja0A1 HIS 250 HD2 -0.04 -0.08 -0.22 -0.04 6.97 6.58 1ja0A1 HIS 250 HE1 -0.00 0.00 -0.08 -0.04 7.75 7.63 1ja0A1 GLU 251 H 0.03 0.37 -0.07 -0.55 8.60 8.38 1ja0A1 GLU 251 HA 0.02 0.01 0.26 -0.75 4.29 3.82 1ja0A1 GLU 251 HB2 0.02 0.02 0.00 -0.04 2.09 2.10 1ja0A1 GLU 251 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1ja0A1 GLU 251 HG2 0.01 0.13 0.08 -0.04 2.34 2.51 1ja0A1 GLU 251 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1ja0A1 ASP 252 H 0.07 0.00 -1.12 -0.55 8.40 6.80 1ja0A1 ASP 252 HA 0.02 0.02 0.42 -0.75 4.63 4.34 1ja0A1 ASP 252 HB2 0.02 0.23 0.08 -0.04 2.71 3.00 1ja0A1 ASP 252 HB3 0.02 -0.07 -0.12 -0.04 2.70 2.49 1ja0A1 MET 253 H -0.00 0.26 0.14 -0.55 8.47 8.32 1ja0A1 MET 253 HA -0.03 0.13 0.64 -0.75 4.52 4.51 1ja0A1 MET 253 HB2 -0.09 0.09 -0.12 -0.04 2.15 1.99 1ja0A1 MET 253 HB3 -0.07 -0.00 -0.13 -0.04 2.03 1.79 1ja0A1 MET 253 HG2 -0.11 0.07 -0.40 -0.04 2.63 2.15 1ja0A1 MET 253 HG3 -0.12 -0.12 0.08 -0.04 2.56 2.36 1ja0A1 MET 253 HE3 -0.27 0.00 0.00 -0.04 2.10 1.79 1ja0A1 ASP 254 H -0.06 0.18 0.11 -0.55 8.40 8.08 1ja0A1 ASP 254 HA -0.04 0.05 0.44 -0.75 4.63 4.33 1ja0A1 ASP 254 HB2 -0.06 0.02 0.16 -0.04 2.71 2.79 1ja0A1 ASP 254 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.63 1ja0A1 VAL 255 H -0.03 0.19 0.24 -0.55 8.24 8.09 1ja0A1 VAL 255 HA -0.05 0.10 0.29 -0.75 4.13 3.72 1ja0A1 VAL 255 HB -0.02 0.04 0.17 -0.04 2.12 2.26 1ja0A1 VAL 255 HG13 -0.03 0.00 -0.03 -0.04 0.97 0.87 1ja0A1 VAL 255 HG23 -0.03 0.01 0.06 -0.04 0.95 0.96 1ja0A1 ALA 256 H -0.05 -0.01 -0.65 -0.55 8.40 7.14 1ja0A1 ALA 256 HA -0.06 0.19 0.68 -0.75 4.34 4.40 1ja0A1 ALA 256 HB3 -0.05 0.00 0.03 -0.04 1.41 1.35 1ja0A1 LYS 257 H -0.09 0.67 -0.08 -0.55 8.42 8.35 1ja0A1 LYS 257 HA -0.16 0.17 0.78 -0.75 4.32 4.35 1ja0A1 LYS 257 HB2 -0.12 0.03 0.07 -0.04 1.87 1.81 1ja0A1 LYS 257 HB3 -0.13 0.02 0.17 -0.04 1.79 1.81 1ja0A1 LYS 257 HG2 -0.08 0.06 -0.05 -0.04 1.46 1.34 1ja0A1 LYS 257 HG3 -0.08 -0.16 -0.22 -0.04 1.46 0.96 1ja0A1 LYS 257 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 1ja0A1 LYS 257 HD3 -0.08 -0.08 0.07 -0.04 1.68 1.54 1ja0A1 LYS 257 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 1ja0A1 LYS 257 HE3 -0.08 0.05 0.04 -0.04 2.99 2.95 1ja0A1 VAL 258 H -0.12 0.15 -0.39 -0.55 8.24 7.33 1ja0A1 VAL 258 HA -0.11 0.27 0.86 -0.75 4.13 4.40 1ja0A1 VAL 258 HB -0.06 0.08 0.01 -0.04 2.12 2.11 1ja0A1 VAL 258 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.62 1ja0A1 VAL 258 HG23 -0.07 0.01 -0.26 -0.04 0.95 0.59 1ja0A1 TYR 259 H 0.06 0.78 0.26 -0.55 8.29 8.83 1ja0A1 TYR 259 HA -0.05 -0.07 0.53 -0.75 4.56 4.22 1ja0A1 TYR 259 HB2 0.04 0.24 0.02 -0.04 3.06 3.32 1ja0A1 TYR 259 HB3 0.13 -0.08 -0.08 -0.04 2.98 2.90 1ja0A1 TYR 259 HD2 -0.06 -0.10 -0.23 -0.04 7.15 6.72 1ja0A1 TYR 259 HE2 -0.07 0.12 -0.16 -0.04 6.85 6.70 1ja0A1 THR 260 H 0.01 0.05 0.22 -0.55 8.28 8.01 1ja0A1 THR 260 HA -0.06 0.18 0.90 -0.75 4.39 4.66 1ja0A1 THR 260 HB -0.08 0.02 0.14 -0.04 4.32 4.35 1ja0A1 THR 260 HG23 -0.03 0.05 -0.08 -0.04 1.22 1.12 1ja0A1 GLY 261 H -0.07 -0.07 0.01 -0.55 8.43 7.76 1ja0A1 GLY 261 HA2 -0.83 0.07 0.17 -0.51 4.01 2.90 1ja0A1 GLY 261 HA3 -1.05 0.23 0.87 -0.51 4.01 3.56 1ja0A1 GLU 262 H -0.21 -0.20 0.12 -0.55 8.60 7.76 1ja0A1 GLU 262 HA -2.22 0.17 0.53 -0.75 4.29 2.01 1ja0A1 GLU 262 HB2 -0.13 0.13 -0.11 -0.04 2.09 1.94 1ja0A1 GLU 262 HB3 -0.56 0.01 0.06 -0.04 1.99 1.46 1ja0A1 GLU 262 HG2 -0.11 -0.25 0.03 -0.04 2.34 1.98 1ja0A1 GLU 262 HG3 -0.40 0.07 -0.03 -0.04 2.34 1.94 1ja0A1 MET 263 H -0.33 0.08 0.12 -0.55 8.47 7.79 1ja0A1 MET 263 HA -0.20 0.21 0.83 -0.75 4.52 4.61 1ja0A1 MET 263 HB2 -0.16 0.01 0.04 -0.04 2.15 2.00 1ja0A1 MET 263 HB3 -0.24 0.01 0.05 -0.04 2.03 1.81 1ja0A1 MET 263 HG2 -0.31 -0.03 -0.04 -0.04 2.63 2.21 1ja0A1 MET 263 HG3 -1.34 -0.00 -0.02 -0.04 2.56 1.16 1ja0A1 MET 263 HE3 -0.15 -0.01 0.05 -0.04 2.10 1.95 1ja0A1 GLY 264 H -0.06 -0.05 0.00 -0.55 8.43 7.77 1ja0A1 GLY 264 HA2 -0.06 0.20 0.98 -0.51 4.01 4.62 1ja0A1 GLY 264 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 1ja0A1 ARG 265 H 0.05 0.15 0.14 -0.55 8.46 8.24 1ja0A1 ARG 265 HA 0.08 0.04 0.43 -0.75 4.34 4.13 1ja0A1 ARG 265 HB2 0.04 0.00 0.15 -0.04 1.90 2.06 1ja0A1 ARG 265 HB3 0.06 0.04 0.01 -0.04 1.80 1.87 1ja0A1 ARG 265 HG2 0.03 0.09 0.01 -0.04 1.67 1.76 1ja0A1 ARG 265 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 1ja0A1 ARG 265 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1ja0A1 ARG 265 HD3 0.03 0.07 -0.00 -0.04 3.22 3.28 1ja0A1 LEU 266 H 0.07 0.12 0.16 -0.55 8.37 8.17 1ja0A1 LEU 266 HA -0.06 -0.00 0.38 -0.75 4.35 3.92 1ja0A1 LEU 266 HB2 -0.33 0.06 0.11 -0.04 1.64 1.44 1ja0A1 LEU 266 HB3 -0.11 -0.00 0.11 -0.04 1.64 1.60 1ja0A1 LEU 266 HG -0.18 0.02 -0.18 -0.04 1.64 1.26 1ja0A1 LEU 266 HD13 -0.63 -0.07 -0.15 -0.04 0.93 0.03 1ja0A1 LEU 266 HD23 -0.24 0.04 0.03 -0.04 0.89 0.68 1ja0A1 LYS 267 H -0.09 0.08 0.15 -0.55 8.42 8.01 1ja0A1 LYS 267 HA -0.01 -0.08 0.37 -0.75 4.32 3.84 1ja0A1 LYS 267 HB2 -0.03 0.23 -0.27 -0.04 1.87 1.77 1ja0A1 LYS 267 HB3 0.00 -0.06 0.22 -0.04 1.79 1.91 1ja0A1 LYS 267 HG2 -0.10 0.02 -0.06 -0.04 1.46 1.28 1ja0A1 LYS 267 HG3 -0.05 0.05 -0.00 -0.04 1.46 1.42 1ja0A1 LYS 267 HD2 -0.01 -0.02 0.08 -0.04 1.69 1.69 1ja0A1 LYS 267 HD3 -0.03 -0.10 0.11 -0.04 1.68 1.62 1ja0A1 LYS 267 HE2 -0.08 0.10 0.04 -0.04 2.99 3.01 1ja0A1 LYS 267 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.95 1ja0A1 SER 268 H 0.05 0.38 -0.47 -0.55 8.46 7.88 1ja0A1 SER 268 HA 0.11 0.26 0.34 -0.75 4.49 4.45 1ja0A1 SER 268 HB2 0.16 0.03 0.05 -0.04 3.95 4.16 1ja0A1 SER 268 HB3 0.09 -0.02 0.03 -0.04 3.93 3.99 1ja0A1 TYR 269 H 0.16 -0.11 -0.33 -0.55 8.29 7.46 1ja0A1 TYR 269 HA 0.02 0.15 0.39 -0.75 4.56 4.36 1ja0A1 TYR 269 HB2 -0.01 -0.16 -0.01 -0.04 3.06 2.84 1ja0A1 TYR 269 HB3 -0.02 0.07 -0.16 -0.04 2.98 2.83 1ja0A1 TYR 269 HD2 -0.03 0.03 -0.20 -0.04 7.15 6.91 1ja0A1 TYR 269 HE2 -0.05 0.07 -0.07 -0.04 6.85 6.77 1ja0A1 GLU 270 H 0.11 -0.08 -0.29 -0.55 8.60 7.79 1ja0A1 GLU 270 HA 0.04 0.04 0.38 -0.75 4.29 4.01 1ja0A1 GLU 270 HB2 0.04 -0.12 0.10 -0.04 2.09 2.07 1ja0A1 GLU 270 HB3 0.03 0.06 0.18 -0.04 1.99 2.22 1ja0A1 GLU 270 HG2 0.02 0.03 -0.12 -0.04 2.34 2.24 1ja0A1 GLU 270 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1ja0A1 ASN 271 H 0.06 0.39 0.02 -0.55 8.53 8.45 1ja0A1 ASN 271 HA 0.06 0.09 0.84 -0.75 4.76 5.00 1ja0A1 ASN 271 HB2 0.06 0.07 0.01 -0.04 2.88 2.97 1ja0A1 ASN 271 HB3 0.04 -0.06 0.06 -0.04 2.79 2.79 1ja0A1 ASN 271 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 1ja0A1 ASN 271 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 1ja0A1 GLN 272 H 0.10 0.12 0.06 -0.55 8.47 8.21 1ja0A1 GLN 272 HA 0.25 0.24 0.51 -0.75 4.36 4.60 1ja0A1 GLN 272 HB2 0.20 -0.05 0.07 -0.04 2.15 2.33 1ja0A1 GLN 272 HB3 0.45 -0.06 0.03 -0.04 2.02 2.40 1ja0A1 GLN 272 HG2 0.03 0.21 -0.07 -0.04 2.40 2.53 1ja0A1 GLN 272 HG3 -0.10 -0.03 0.06 -0.04 2.39 2.28 1ja0A1 GLN 272 HE21 -0.01 0.07 0.07 -0.04 6.97 7.06 1ja0A1 GLN 272 HE22 0.07 0.19 0.12 -0.04 7.69 8.03 1ja0A1 LYS 273 H 0.42 0.16 -0.00 -0.55 8.42 8.44 1ja0A1 LYS 273 HA 0.11 0.03 0.44 -0.75 4.32 4.15 1ja0A1 LYS 273 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1ja0A1 LYS 273 HB3 0.07 0.13 -0.01 -0.04 1.79 1.95 1ja0A1 LYS 273 HG2 0.09 0.12 -0.25 -0.04 1.46 1.37 1ja0A1 LYS 273 HG3 0.03 0.01 0.10 -0.04 1.46 1.55 1ja0A1 LYS 273 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.59 1ja0A1 LYS 273 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 1ja0A1 LYS 273 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.86 1ja0A1 LYS 273 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1ja0A1 PRO 274 HA -1.30 -0.02 0.15 -0.51 4.44 2.76 1ja0A1 PRO 274 HB2 -0.22 0.01 0.02 -0.04 2.28 2.05 1ja0A1 PRO 274 HB3 -0.37 0.07 0.07 -0.04 2.02 1.75 1ja0A1 PRO 274 HG2 -0.09 0.02 -0.01 -0.04 2.03 1.90 1ja0A1 PRO 274 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 1ja0A1 PRO 274 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 1ja0A1 PRO 274 HD3 0.13 0.16 0.11 -0.04 3.65 4.02 1ja0A1 PRO 275 HA -0.36 0.07 0.40 -0.51 4.44 4.03 1ja0A1 PRO 275 HB2 -0.05 0.04 0.05 -0.04 2.28 2.27 1ja0A1 PRO 275 HB3 -0.08 0.02 0.11 -0.04 2.02 2.02 1ja0A1 PRO 275 HG2 -0.07 -0.01 0.00 -0.04 2.03 1.91 1ja0A1 PRO 275 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 1ja0A1 PRO 275 HD2 -0.10 0.12 0.42 -0.04 3.68 4.08 1ja0A1 PRO 275 HD3 -0.09 0.05 0.13 -0.04 3.65 3.70 1ja0A1 PHE 276 H 0.00 0.16 0.18 -0.55 8.34 8.14 1ja0A1 PHE 276 HA 0.10 0.35 1.05 -0.75 4.62 5.36 1ja0A1 PHE 276 HB2 0.12 -0.11 0.13 -0.04 3.15 3.25 1ja0A1 PHE 276 HB3 0.22 0.09 0.07 -0.04 3.06 3.39 1ja0A1 PHE 276 HD2 0.07 0.18 -0.08 -0.04 7.28 7.40 1ja0A1 PHE 276 HE2 0.06 -0.06 0.02 -0.04 7.38 7.37 1ja0A1 PHE 276 HZ 0.24 0.04 -0.09 -0.04 7.32 7.47 1ja0A1 ASP 277 H 0.18 0.57 0.20 -0.55 8.40 8.80 1ja0A1 ASP 277 HA 0.03 0.12 0.55 -0.75 4.63 4.57 1ja0A1 ASP 277 HB2 -0.09 -0.18 0.16 -0.04 2.71 2.56 1ja0A1 ASP 277 HB3 0.03 0.18 -0.05 -0.04 2.70 2.81 1ja0A1 ALA 278 H -0.53 0.16 0.08 -0.55 8.40 7.57 1ja0A1 ALA 278 HA -1.02 0.12 0.21 -0.75 4.34 2.89 1ja0A1 ALA 278 HB3 -0.34 0.00 0.03 -0.04 1.41 1.07 1ja0A1 LYS 279 H -0.08 -0.01 -0.40 -0.55 8.42 7.37 1ja0A1 LYS 279 HA -0.01 0.18 0.56 -0.75 4.32 4.30 1ja0A1 LYS 279 HB2 -0.01 0.00 -0.04 -0.04 1.87 1.78 1ja0A1 LYS 279 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1ja0A1 LYS 279 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.42 1ja0A1 LYS 279 HG3 -0.02 -0.12 -0.07 -0.04 1.46 1.21 1ja0A1 LYS 279 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 1ja0A1 LYS 279 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 1ja0A1 LYS 279 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1ja0A1 LYS 279 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.85 1ja0A1 ASN 280 H 0.04 0.03 -0.38 -0.55 8.53 7.67 1ja0A1 ASN 280 HA 0.16 0.12 0.81 -0.75 4.76 5.09 1ja0A1 ASN 280 HB2 0.08 -0.04 -0.09 -0.04 2.88 2.78 1ja0A1 ASN 280 HB3 0.11 -0.09 0.23 -0.04 2.79 3.01 1ja0A1 ASN 280 HD21 0.05 0.07 -0.05 -0.04 7.03 7.07 1ja0A1 ASN 280 HD22 -0.03 0.33 0.13 -0.04 7.74 8.13 1ja0A1 PRO 281 HA 0.36 0.16 0.53 -0.51 4.44 4.98 1ja0A1 PRO 281 HB2 0.31 -0.09 -0.12 -0.04 2.28 2.33 1ja0A1 PRO 281 HB3 0.60 0.02 -0.10 -0.04 2.02 2.50 1ja0A1 PRO 281 HG2 0.42 -0.02 -0.04 -0.04 2.03 2.34 1ja0A1 PRO 281 HG3 0.29 0.04 -0.03 -0.04 2.03 2.29 1ja0A1 PRO 281 HD2 0.21 0.01 0.02 -0.04 3.68 3.88 1ja0A1 PRO 281 HD3 0.15 0.21 -0.28 -0.04 3.65 3.69 1ja0A1 PHE 282 H 0.25 0.46 0.25 -0.55 8.34 8.74 1ja0A1 PHE 282 HA -0.47 0.20 0.80 -0.75 4.62 4.39 1ja0A1 PHE 282 HB2 -1.15 0.02 0.02 -0.04 3.15 2.00 1ja0A1 PHE 282 HB3 -0.22 -0.08 0.09 -0.04 3.06 2.81 1ja0A1 PHE 282 HD2 -1.02 -0.06 -0.12 -0.04 7.28 6.04 1ja0A1 PHE 282 HE2 -0.12 0.10 -0.04 -0.04 7.38 7.27 1ja0A1 PHE 282 HZ -0.07 0.09 -0.11 -0.04 7.32 7.19 1ja0A1 LEU 283 H -0.62 0.25 0.03 -0.55 8.37 7.49 1ja0A1 LEU 283 HA -0.33 0.02 0.20 -0.75 4.35 3.48 1ja0A1 LEU 283 HB2 -0.43 0.05 0.15 -0.04 1.64 1.36 1ja0A1 LEU 283 HB3 -0.31 -0.01 -0.10 -0.04 1.64 1.18 1ja0A1 LEU 283 HG -0.43 0.08 0.02 -0.04 1.64 1.27 1ja0A1 LEU 283 HD13 -0.25 -0.00 -0.07 -0.04 0.93 0.57 1ja0A1 LEU 283 HD23 -0.76 -0.03 -0.19 -0.04 0.89 -0.13 1ja0A1 ALA 284 H -0.19 0.59 0.30 -0.55 8.40 8.55 1ja0A1 ALA 284 HA -0.17 0.20 0.68 -0.75 4.34 4.30 1ja0A1 ALA 284 HB3 0.13 -0.03 -0.05 -0.04 1.41 1.42 1ja0A1 ALA 285 H -0.02 0.23 0.27 -0.55 8.40 8.32 1ja0A1 ALA 285 HA -0.09 0.33 0.71 -0.75 4.34 4.53 1ja0A1 ALA 285 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 1ja0A1 VAL 286 H -0.09 0.88 0.24 -0.55 8.24 8.72 1ja0A1 VAL 286 HA -0.07 0.03 0.69 -0.75 4.13 4.02 1ja0A1 VAL 286 HB -0.11 0.05 -0.00 -0.04 2.12 2.01 1ja0A1 VAL 286 HG13 -0.11 -0.03 -0.29 -0.04 0.97 0.50 1ja0A1 VAL 286 HG23 -0.18 0.02 -0.20 -0.04 0.95 0.55 1ja0A1 THR 287 H -0.03 0.48 0.39 -0.55 8.28 8.57 1ja0A1 THR 287 HA -0.01 0.09 0.46 -0.75 4.39 4.17 1ja0A1 THR 287 HB 0.01 0.01 0.07 -0.04 4.32 4.36 1ja0A1 THR 287 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 1ja0A1 ALA 288 H -0.05 0.22 0.17 -0.55 8.40 8.19 1ja0A1 ALA 288 HA -0.03 0.20 0.71 -0.75 4.34 4.47 1ja0A1 ALA 288 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.25 1ja0A1 ASN 289 H -0.03 0.21 0.01 -0.55 8.53 8.18 1ja0A1 ASN 289 HA -0.05 0.19 0.81 -0.75 4.76 4.96 1ja0A1 ASN 289 HB2 -0.08 0.03 -0.17 -0.04 2.88 2.62 1ja0A1 ASN 289 HB3 -0.04 -0.00 0.19 -0.04 2.79 2.90 1ja0A1 ASN 289 HD21 -0.09 -0.03 -0.10 -0.04 7.03 6.77 1ja0A1 ASN 289 HD22 -0.12 0.12 -0.00 -0.04 7.74 7.69 1ja0A1 ARG 290 H 0.04 0.78 0.29 -0.55 8.46 9.01 1ja0A1 ARG 290 HA -0.01 0.21 1.04 -0.75 4.34 4.83 1ja0A1 ARG 290 HB2 -0.01 0.00 0.01 -0.04 1.90 1.87 1ja0A1 ARG 290 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 1ja0A1 ARG 290 HG2 -0.06 -0.00 -0.41 -0.04 1.67 1.15 1ja0A1 ARG 290 HG3 -0.04 0.03 0.08 -0.04 1.67 1.70 1ja0A1 ARG 290 HD2 -0.05 0.03 0.01 -0.04 3.22 3.16 1ja0A1 ARG 290 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.08 1ja0A1 LYS 291 H -0.02 0.20 0.22 -0.55 8.42 8.26 1ja0A1 LYS 291 HA -0.17 0.07 0.71 -0.75 4.32 4.17 1ja0A1 LYS 291 HB2 0.07 0.03 0.14 -0.04 1.87 2.08 1ja0A1 LYS 291 HB3 -0.01 0.00 0.19 -0.04 1.79 1.94 1ja0A1 LYS 291 HG2 -0.06 0.09 -0.15 -0.04 1.46 1.30 1ja0A1 LYS 291 HG3 -0.09 -0.10 0.11 -0.04 1.46 1.34 1ja0A1 LYS 291 HD2 0.11 -0.04 0.04 -0.04 1.69 1.75 1ja0A1 LYS 291 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1ja0A1 LYS 291 HE2 0.02 0.34 -0.01 -0.04 2.99 3.31 1ja0A1 LYS 291 HE3 0.11 -0.10 0.05 -0.04 2.99 3.01 1ja0A1 LEU 292 H -0.18 0.71 0.44 -0.55 8.37 8.79 1ja0A1 LEU 292 HA -0.13 0.16 0.81 -0.75 4.35 4.44 1ja0A1 LEU 292 HB2 -0.17 -0.04 -0.07 -0.04 1.64 1.32 1ja0A1 LEU 292 HB3 -0.25 -0.17 -0.05 -0.04 1.64 1.13 1ja0A1 LEU 292 HG -0.14 0.05 -0.26 -0.04 1.64 1.26 1ja0A1 LEU 292 HD13 -0.48 -0.04 -0.16 -0.04 0.93 0.21 1ja0A1 LEU 292 HD23 -0.25 -0.00 -0.15 -0.04 0.89 0.44 1ja0A1 ASN 293 H -0.11 0.09 0.19 -0.55 8.53 8.15 1ja0A1 ASN 293 HA -0.00 -0.14 0.42 -0.75 4.76 4.28 1ja0A1 ASN 293 HB2 0.01 0.10 0.04 -0.04 2.88 2.98 1ja0A1 ASN 293 HB3 -0.02 -0.19 0.10 -0.04 2.79 2.65 1ja0A1 ASN 293 HD21 0.07 -0.03 0.11 -0.04 7.03 7.15 1ja0A1 ASN 293 HD22 0.03 0.28 -0.14 -0.04 7.74 7.87 1ja0A1 GLN 294 H 0.03 0.04 0.04 -0.55 8.47 8.03 1ja0A1 GLN 294 HA -0.00 0.13 0.54 -0.75 4.36 4.27 1ja0A1 GLN 294 HB2 0.02 0.22 -0.26 -0.04 2.15 2.08 1ja0A1 GLN 294 HB3 0.01 0.01 0.03 -0.04 2.02 2.02 1ja0A1 GLN 294 HG2 0.06 -0.16 -0.58 -0.04 2.40 1.68 1ja0A1 GLN 294 HG3 0.06 -0.01 -0.25 -0.04 2.39 2.15 1ja0A1 GLN 294 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1ja0A1 GLN 294 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 1ja0A1 GLY 295 H 0.03 0.29 0.25 -0.55 8.43 8.45 1ja0A1 GLY 295 HA2 0.01 0.17 0.56 -0.51 4.01 4.24 1ja0A1 GLY 295 HA3 0.02 -0.20 0.49 -0.51 4.01 3.81 1ja0A1 THR 296 H 0.02 0.00 0.20 -0.55 8.28 7.95 1ja0A1 THR 296 HA 0.04 0.35 0.94 -0.75 4.39 4.97 1ja0A1 THR 296 HB 0.02 0.05 0.09 -0.04 4.32 4.43 1ja0A1 THR 296 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1ja0A1 GLU 297 H 0.03 -0.09 0.09 -0.55 8.60 8.08 1ja0A1 GLU 297 HA 0.02 0.08 0.36 -0.75 4.29 4.01 1ja0A1 GLU 297 HB2 0.03 -0.11 0.06 -0.04 2.09 2.03 1ja0A1 GLU 297 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 1ja0A1 GLU 297 HG2 0.02 0.07 0.08 -0.04 2.34 2.48 1ja0A1 GLU 297 HG3 0.02 -0.10 0.12 -0.04 2.34 2.34 1ja0A1 ARG 298 H 0.04 0.03 -0.22 -0.55 8.46 7.75 1ja0A1 ARG 298 HA 0.06 0.30 0.81 -0.75 4.34 4.76 1ja0A1 ARG 298 HB2 0.04 -0.11 -0.09 -0.04 1.90 1.70 1ja0A1 ARG 298 HB3 0.05 -0.01 0.11 -0.04 1.80 1.92 1ja0A1 ARG 298 HG2 0.04 0.22 -0.14 -0.04 1.67 1.76 1ja0A1 ARG 298 HG3 0.04 -0.16 -0.37 -0.04 1.67 1.13 1ja0A1 ARG 298 HD2 0.04 0.05 -0.01 -0.04 3.22 3.26 1ja0A1 ARG 298 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 1ja0A1 HIS 299 H 0.12 0.24 0.12 -0.55 8.41 8.34 1ja0A1 HIS 299 HA 0.00 0.25 1.03 -0.75 4.63 5.16 1ja0A1 HIS 299 HB2 0.00 0.09 -0.06 -0.04 3.26 3.25 1ja0A1 HIS 299 HB3 0.01 -0.09 0.17 -0.04 3.20 3.25 1ja0A1 HIS 299 HD2 -0.02 -0.09 -0.13 -0.04 6.97 6.69 1ja0A1 HIS 299 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 1ja0A1 LEU 300 H -0.23 0.23 0.20 -0.55 8.37 8.02 1ja0A1 LEU 300 HA -0.09 0.28 1.09 -0.75 4.35 4.87 1ja0A1 LEU 300 HB2 -0.09 -0.12 0.15 -0.04 1.64 1.53 1ja0A1 LEU 300 HB3 -0.07 0.05 -0.00 -0.04 1.64 1.57 1ja0A1 LEU 300 HG -0.00 0.04 -0.07 -0.04 1.64 1.56 1ja0A1 LEU 300 HD13 -0.00 -0.06 -0.34 -0.04 0.93 0.48 1ja0A1 LEU 300 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1ja0A1 MET 301 H -0.11 0.82 0.44 -0.55 8.47 9.06 1ja0A1 MET 301 HA -0.17 0.19 1.25 -0.75 4.52 5.04 1ja0A1 MET 301 HB2 -0.07 0.13 -0.10 -0.04 2.15 2.08 1ja0A1 MET 301 HB3 -0.22 -0.03 -0.22 -0.04 2.03 1.53 1ja0A1 MET 301 HG2 -0.07 0.02 0.10 -0.04 2.63 2.63 1ja0A1 MET 301 HG3 -0.09 0.01 -0.25 -0.04 2.56 2.19 1ja0A1 MET 301 HE3 -0.04 -0.01 -0.14 -0.04 2.10 1.87 1ja0A1 HIS 302 H 0.00 1.01 0.38 -0.55 8.41 9.25 1ja0A1 HIS 302 HA -0.04 0.33 1.14 -0.75 4.63 5.31 1ja0A1 HIS 302 HB2 -0.07 -0.09 -0.05 -0.04 3.26 3.02 1ja0A1 HIS 302 HB3 -0.06 -0.03 0.13 -0.04 3.20 3.20 1ja0A1 HIS 302 HD2 -0.13 -0.06 -0.34 -0.04 6.97 6.39 1ja0A1 HIS 302 HE1 -0.01 0.02 -0.13 -0.04 7.75 7.59 1ja0A1 LEU 303 H -0.36 0.63 0.38 -0.55 8.37 8.47 1ja0A1 LEU 303 HA -0.16 0.43 1.06 -0.75 4.35 4.93 1ja0A1 LEU 303 HB2 -0.21 -0.11 0.07 -0.04 1.64 1.35 1ja0A1 LEU 303 HB3 -0.17 0.06 -0.03 -0.04 1.64 1.46 1ja0A1 LEU 303 HG -0.18 -0.06 -0.14 -0.04 1.64 1.22 1ja0A1 LEU 303 HD13 -0.14 0.07 -0.05 -0.04 0.93 0.77 1ja0A1 LEU 303 HD23 -0.12 0.02 -0.45 -0.04 0.89 0.29 1ja0A1 GLU 304 H -0.14 0.57 0.25 -0.55 8.60 8.73 1ja0A1 GLU 304 HA -0.07 0.14 0.77 -0.75 4.29 4.38 1ja0A1 GLU 304 HB2 -0.07 -0.09 0.11 -0.04 2.09 2.00 1ja0A1 GLU 304 HB3 -0.01 0.04 -0.08 -0.04 1.99 1.90 1ja0A1 GLU 304 HG2 -1.05 0.03 -0.24 -0.04 2.34 1.03 1ja0A1 GLU 304 HG3 -0.22 -0.03 -0.46 -0.04 2.34 1.58 1ja0A1 LEU 305 H 0.01 0.56 0.16 -0.55 8.37 8.55 1ja0A1 LEU 305 HA -0.02 0.29 0.91 -0.75 4.35 4.78 1ja0A1 LEU 305 HB2 0.00 -0.08 0.05 -0.04 1.64 1.58 1ja0A1 LEU 305 HB3 0.01 0.08 -0.10 -0.04 1.64 1.59 1ja0A1 LEU 305 HG -0.07 0.01 -0.14 -0.04 1.64 1.40 1ja0A1 LEU 305 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1ja0A1 LEU 305 HD23 -0.09 0.02 -0.31 -0.04 0.89 0.48 1ja0A1 ASP 306 H 0.03 0.83 0.29 -0.55 8.40 9.01 1ja0A1 ASP 306 HA 0.08 0.14 0.75 -0.75 4.63 4.85 1ja0A1 ASP 306 HB2 0.04 0.01 0.11 -0.04 2.71 2.84 1ja0A1 ASP 306 HB3 0.06 -0.05 0.30 -0.04 2.70 2.97 1ja0A1 ILE 307 H 0.08 0.65 0.29 -0.55 8.25 8.72 1ja0A1 ILE 307 HA 0.16 0.23 0.80 -0.75 4.18 4.62 1ja0A1 ILE 307 HB -0.10 -0.10 0.10 -0.04 1.89 1.75 1ja0A1 ILE 307 HG12 0.08 0.10 -0.52 -0.04 1.49 1.11 1ja0A1 ILE 307 HG13 0.04 -0.03 -0.20 -0.04 1.21 0.98 1ja0A1 ILE 307 HG23 0.07 0.01 -0.22 -0.04 0.93 0.75 1ja0A1 ILE 307 HD13 0.15 0.04 -0.20 -0.04 0.88 0.82 1ja0A1 SER 308 H 0.09 0.09 -0.28 -0.55 8.46 7.81 1ja0A1 SER 308 HA 0.01 0.00 0.51 -0.75 4.49 4.26 1ja0A1 SER 308 HB2 0.07 0.05 0.05 -0.04 3.95 4.08 1ja0A1 SER 308 HB3 0.05 0.00 0.04 -0.04 3.93 3.98 1ja0A1 ASP 309 H 0.00 0.10 0.22 -0.55 8.40 8.18 1ja0A1 ASP 309 HA 0.03 -0.01 0.35 -0.75 4.63 4.25 1ja0A1 ASP 309 HB2 0.12 0.25 0.17 -0.04 2.71 3.22 1ja0A1 ASP 309 HB3 0.09 -0.00 0.17 -0.04 2.70 2.92 1ja0A1 SER 310 H -0.16 0.21 -0.14 -0.55 8.46 7.83 1ja0A1 SER 310 HA 0.18 0.24 0.80 -0.75 4.49 4.96 1ja0A1 SER 310 HB2 -0.80 -0.05 0.06 -0.04 3.95 3.12 1ja0A1 SER 310 HB3 -2.27 0.09 -0.16 -0.04 3.93 1.55 1ja0A1 LYS 311 H -0.02 -0.02 0.03 -0.55 8.42 7.86 1ja0A1 LYS 311 HA 0.01 0.02 0.28 -0.75 4.32 3.88 1ja0A1 LYS 311 HB2 0.02 0.15 -0.31 -0.04 1.87 1.70 1ja0A1 LYS 311 HB3 0.01 -0.02 0.22 -0.04 1.79 1.96 1ja0A1 LYS 311 HG2 0.00 0.01 -0.03 -0.04 1.46 1.41 1ja0A1 LYS 311 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1ja0A1 LYS 311 HD2 0.03 -0.15 -0.30 -0.04 1.69 1.23 1ja0A1 LYS 311 HD3 0.03 0.09 -0.24 -0.04 1.68 1.52 1ja0A1 LYS 311 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1ja0A1 LYS 311 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1ja0A1 ILE 312 H -0.02 0.00 -0.42 -0.55 8.25 7.26 1ja0A1 ILE 312 HA 0.09 0.10 0.61 -0.75 4.18 4.22 1ja0A1 ILE 312 HB 0.02 0.01 0.02 -0.04 1.89 1.90 1ja0A1 ILE 312 HG12 0.16 0.03 0.03 -0.04 1.49 1.68 1ja0A1 ILE 312 HG13 0.01 0.07 -0.12 -0.04 1.21 1.13 1ja0A1 ILE 312 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.82 1ja0A1 ILE 312 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 1ja0A1 ARG 313 H 0.09 0.16 0.22 -0.55 8.46 8.38 1ja0A1 ARG 313 HA 0.02 0.19 0.86 -0.75 4.34 4.66 1ja0A1 ARG 313 HB2 0.05 -0.03 0.14 -0.04 1.90 2.02 1ja0A1 ARG 313 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 1ja0A1 ARG 313 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 1ja0A1 ARG 313 HG3 0.02 0.11 -0.18 -0.04 1.67 1.58 1ja0A1 ARG 313 HD2 0.03 0.01 0.05 -0.04 3.22 3.26 1ja0A1 ARG 313 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 1ja0A1 TYR 314 H -0.09 0.31 0.16 -0.55 8.29 8.11 1ja0A1 TYR 314 HA 0.02 0.06 0.59 -0.75 4.56 4.47 1ja0A1 TYR 314 HB2 0.02 -0.02 0.02 -0.04 3.06 3.04 1ja0A1 TYR 314 HB3 0.02 0.03 -0.44 -0.04 2.98 2.55 1ja0A1 TYR 314 HD2 -0.00 0.13 -0.38 -0.04 7.15 6.85 1ja0A1 TYR 314 HE2 -0.03 0.16 -0.29 -0.04 6.85 6.65 1ja0A1 GLU 315 H 0.15 0.17 0.16 -0.55 8.60 8.53 1ja0A1 GLU 315 HA -0.17 0.09 0.93 -0.75 4.29 4.38 1ja0A1 GLU 315 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 1ja0A1 GLU 315 HB3 -0.05 0.01 0.15 -0.04 1.99 2.06 1ja0A1 GLU 315 HG2 -0.02 -0.05 -0.14 -0.04 2.34 2.10 1ja0A1 GLU 315 HG3 -0.03 0.07 -0.02 -0.04 2.34 2.33 1ja0A1 SER 316 H -0.01 0.05 0.19 -0.55 8.46 8.13 1ja0A1 SER 316 HA 0.22 0.18 0.48 -0.75 4.49 4.61 1ja0A1 SER 316 HB2 -0.01 0.01 0.02 -0.04 3.95 3.94 1ja0A1 SER 316 HB3 0.33 0.02 -0.13 -0.04 3.93 4.12 1ja0A1 GLY 317 H 0.21 0.22 0.19 -0.55 8.43 8.51 1ja0A1 GLY 317 HA2 0.34 -0.10 0.33 -0.51 4.01 4.07 1ja0A1 GLY 317 HA3 0.36 0.43 0.74 -0.51 4.01 5.03 1ja0A1 ASP 318 H 0.12 0.38 -0.13 -0.55 8.40 8.23 1ja0A1 ASP 318 HA -0.13 -0.00 0.61 -0.75 4.63 4.36 1ja0A1 ASP 318 HB2 0.13 0.09 0.14 -0.04 2.71 3.02 1ja0A1 ASP 318 HB3 0.05 0.09 0.14 -0.04 2.70 2.94 1ja0A1 HIS 319 H -0.03 0.55 0.35 -0.55 8.41 8.73 1ja0A1 HIS 319 HA 0.01 0.17 1.11 -0.75 4.63 5.17 1ja0A1 HIS 319 HB2 0.07 -0.00 0.09 -0.04 3.26 3.38 1ja0A1 HIS 319 HB3 0.12 -0.04 0.03 -0.04 3.20 3.27 1ja0A1 HIS 319 HD2 -0.03 0.06 -0.16 -0.04 6.97 6.79 1ja0A1 HIS 319 HE1 0.00 -0.07 0.02 -0.04 7.75 7.66 1ja0A1 VAL 320 H 0.12 0.67 0.45 -0.55 8.24 8.93 1ja0A1 VAL 320 HA -0.07 0.20 0.99 -0.75 4.13 4.50 1ja0A1 VAL 320 HB -0.07 -0.02 -0.05 -0.04 2.12 1.94 1ja0A1 VAL 320 HG13 0.06 0.03 0.02 -0.04 0.97 1.04 1ja0A1 VAL 320 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.66 1ja0A1 ALA 321 H -0.52 0.85 0.39 -0.55 8.40 8.57 1ja0A1 ALA 321 HA -0.53 0.31 1.11 -0.75 4.34 4.48 1ja0A1 ALA 321 HB3 -1.55 -0.03 -0.09 -0.04 1.41 -0.30 1ja0A1 VAL 322 H -0.29 0.64 0.37 -0.55 8.24 8.42 1ja0A1 VAL 322 HA -0.04 0.39 1.05 -0.75 4.13 4.78 1ja0A1 VAL 322 HB 0.13 -0.10 0.03 -0.04 2.12 2.14 1ja0A1 VAL 322 HG13 0.32 0.01 -0.35 -0.04 0.97 0.90 1ja0A1 VAL 322 HG23 0.08 0.00 -0.27 -0.04 0.95 0.72 1ja0A1 TYR 323 H 0.14 0.63 0.20 -0.55 8.29 8.71 1ja0A1 TYR 323 HA -0.08 0.09 0.78 -0.75 4.56 4.60 1ja0A1 TYR 323 HB2 0.10 0.00 0.18 -0.04 3.06 3.30 1ja0A1 TYR 323 HB3 0.03 0.14 0.02 -0.04 2.98 3.13 1ja0A1 TYR 323 HD2 0.14 0.06 -0.13 -0.04 7.15 7.18 1ja0A1 TYR 323 HE2 0.16 -0.01 -0.07 -0.04 6.85 6.89 1ja0A1 PRO 324 HA -2.71 0.19 0.69 -0.51 4.44 2.11 1ja0A1 PRO 324 HB2 -0.61 0.06 -0.10 -0.04 2.28 1.59 1ja0A1 PRO 324 HB3 -0.40 -0.06 -0.02 -0.04 2.02 1.50 1ja0A1 PRO 324 HG2 -0.26 0.07 -0.15 -0.04 2.03 1.65 1ja0A1 PRO 324 HG3 -0.14 -0.16 -0.04 -0.04 2.03 1.64 1ja0A1 PRO 324 HD2 -0.11 0.20 0.13 -0.04 3.68 3.86 1ja0A1 PRO 324 HD3 -0.17 0.14 0.04 -0.04 3.65 3.63 1ja0A1 ALA 325 H -1.86 0.14 0.13 -0.55 8.40 6.27 1ja0A1 ALA 325 HA -0.59 0.36 0.95 -0.75 4.34 4.31 1ja0A1 ALA 325 HB3 -0.34 -0.01 0.03 -0.04 1.41 1.06 1ja0A1 ASN 326 H -0.33 0.74 0.30 -0.55 8.53 8.69 1ja0A1 ASN 326 HA -0.15 -0.06 0.42 -0.75 4.76 4.22 1ja0A1 ASN 326 HB2 -0.18 0.14 0.17 -0.04 2.88 2.97 1ja0A1 ASN 326 HB3 -0.13 -0.14 0.09 -0.04 2.79 2.58 1ja0A1 ASN 326 HD21 -0.10 0.33 0.14 -0.04 7.03 7.36 1ja0A1 ASN 326 HD22 -0.15 0.43 0.16 -0.04 7.74 8.14 1ja0A1 ASP 327 H -0.09 0.06 0.16 -0.55 8.40 7.98 1ja0A1 ASP 327 HA -0.04 0.15 0.53 -0.75 4.63 4.53 1ja0A1 ASP 327 HB2 -0.05 0.11 0.13 -0.04 2.71 2.86 1ja0A1 ASP 327 HB3 -0.08 -0.05 0.17 -0.04 2.70 2.70 1ja0A1 SER 328 H -0.04 0.26 0.21 -0.55 8.46 8.34 1ja0A1 SER 328 HA -0.07 0.13 0.42 -0.75 4.49 4.22 1ja0A1 SER 328 HB2 -0.03 0.00 0.05 -0.04 3.95 3.94 1ja0A1 SER 328 HB3 -0.04 0.15 0.12 -0.04 3.93 4.12 1ja0A1 ALA 329 H -0.04 0.14 -0.10 -0.55 8.40 7.85 1ja0A1 ALA 329 HA -0.03 0.12 0.44 -0.75 4.34 4.11 1ja0A1 ALA 329 HB3 -0.04 0.03 0.05 -0.04 1.41 1.42 1ja0A1 LEU 330 H -0.07 0.08 -0.41 -0.55 8.37 7.42 1ja0A1 LEU 330 HA -0.09 0.09 0.42 -0.75 4.35 4.01 1ja0A1 LEU 330 HB2 -0.13 -0.06 0.06 -0.04 1.64 1.47 1ja0A1 LEU 330 HB3 -0.12 0.19 0.06 -0.04 1.64 1.73 1ja0A1 LEU 330 HG -0.21 0.04 -0.03 -0.04 1.64 1.40 1ja0A1 LEU 330 HD13 -0.38 -0.01 0.04 -0.04 0.93 0.54 1ja0A1 LEU 330 HD23 -0.27 0.00 0.03 -0.04 0.89 0.61 1ja0A1 VAL 331 H -0.07 0.20 -0.30 -0.55 8.24 7.52 1ja0A1 VAL 331 HA -0.07 0.10 0.46 -0.75 4.13 3.86 1ja0A1 VAL 331 HB -0.06 0.01 0.16 -0.04 2.12 2.19 1ja0A1 VAL 331 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.70 1ja0A1 VAL 331 HG23 -0.10 0.07 -0.24 -0.04 0.95 0.63 1ja0A1 ASN 332 H -0.04 0.78 0.04 -0.55 8.53 8.77 1ja0A1 ASN 332 HA -0.02 -0.02 0.35 -0.75 4.76 4.32 1ja0A1 ASN 332 HB2 -0.02 0.07 0.15 -0.04 2.88 3.03 1ja0A1 ASN 332 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 1ja0A1 ASN 332 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1ja0A1 ASN 332 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 1ja0A1 GLN 333 H -0.04 0.51 -0.24 -0.55 8.47 8.16 1ja0A1 GLN 333 HA -0.02 0.03 0.39 -0.75 4.36 4.01 1ja0A1 GLN 333 HB2 -0.04 0.02 0.06 -0.04 2.15 2.16 1ja0A1 GLN 333 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 1ja0A1 GLN 333 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 1ja0A1 GLN 333 HG3 -0.03 0.22 0.14 -0.04 2.39 2.68 1ja0A1 GLN 333 HE21 -0.03 -0.06 -0.12 -0.04 6.97 6.72 1ja0A1 GLN 333 HE22 -0.04 0.15 -0.39 -0.04 7.69 7.36 1ja0A1 ILE 334 H -0.04 0.33 -0.49 -0.55 8.25 7.50 1ja0A1 ILE 334 HA -0.02 0.05 0.43 -0.75 4.18 3.89 1ja0A1 ILE 334 HB -0.04 0.22 0.20 -0.04 1.89 2.22 1ja0A1 ILE 334 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.38 1ja0A1 ILE 334 HG13 -0.05 0.02 0.07 -0.04 1.21 1.21 1ja0A1 ILE 334 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1ja0A1 ILE 334 HD13 -0.06 -0.02 0.03 -0.04 0.88 0.79 1ja0A1 GLY 335 H -0.03 0.46 -0.07 -0.55 8.43 8.24 1ja0A1 GLY 335 HA2 -0.05 -0.03 0.30 -0.51 4.01 3.71 1ja0A1 GLY 335 HA3 -0.02 -0.04 0.24 -0.51 4.01 3.68 1ja0A1 GLU 336 H -0.02 0.55 -0.25 -0.55 8.60 8.34 1ja0A1 GLU 336 HA -0.01 0.07 0.47 -0.75 4.29 4.07 1ja0A1 GLU 336 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 1ja0A1 GLU 336 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 1ja0A1 GLU 336 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.17 1ja0A1 GLU 336 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1ja0A1 ILE 337 H -0.01 0.65 0.01 -0.55 8.25 8.34 1ja0A1 ILE 337 HA -0.00 0.05 0.51 -0.75 4.18 3.97 1ja0A1 ILE 337 HB -0.00 -0.01 0.13 -0.04 1.89 1.97 1ja0A1 ILE 337 HG12 0.01 0.09 0.04 -0.04 1.49 1.59 1ja0A1 ILE 337 HG13 0.01 -0.07 0.10 -0.04 1.21 1.21 1ja0A1 ILE 337 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1ja0A1 ILE 337 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 1ja0A1 LEU 338 H -0.03 0.31 -0.37 -0.55 8.37 7.74 1ja0A1 LEU 338 HA -0.03 0.16 0.56 -0.75 4.35 4.28 1ja0A1 LEU 338 HB2 -0.05 0.38 0.15 -0.04 1.64 2.07 1ja0A1 LEU 338 HB3 -0.08 -0.18 0.05 -0.04 1.64 1.38 1ja0A1 LEU 338 HG -0.09 0.16 0.03 -0.04 1.64 1.70 1ja0A1 LEU 338 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 1ja0A1 LEU 338 HD23 -0.06 -0.04 -0.07 -0.04 0.89 0.68 1ja0A1 GLY 339 H -0.02 0.29 -0.70 -0.55 8.43 7.45 1ja0A1 GLY 339 HA2 -0.01 0.04 0.29 -0.51 4.01 3.81 1ja0A1 GLY 339 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 1ja0A1 ALA 340 H -0.04 0.27 -0.41 -0.55 8.40 7.68 1ja0A1 ALA 340 HA -0.03 0.15 0.81 -0.75 4.34 4.52 1ja0A1 ALA 340 HB3 -0.12 -0.01 -0.03 -0.04 1.41 1.21 1ja0A1 ASP 341 H 0.03 0.18 0.14 -0.55 8.40 8.20 1ja0A1 ASP 341 HA 0.03 0.13 0.68 -0.75 4.63 4.72 1ja0A1 ASP 341 HB2 0.04 0.12 0.04 -0.04 2.71 2.87 1ja0A1 ASP 341 HB3 0.07 0.01 0.16 -0.04 2.70 2.90 1ja0A1 LEU 342 H 0.05 0.26 0.11 -0.55 8.37 8.24 1ja0A1 LEU 342 HA 0.23 0.15 0.63 -0.75 4.35 4.60 1ja0A1 LEU 342 HB2 0.05 0.07 0.04 -0.04 1.64 1.75 1ja0A1 LEU 342 HB3 0.08 -0.15 0.08 -0.04 1.64 1.61 1ja0A1 LEU 342 HG 0.02 0.11 -0.05 -0.04 1.64 1.68 1ja0A1 LEU 342 HD13 0.00 0.02 -0.10 -0.04 0.93 0.80 1ja0A1 LEU 342 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1ja0A1 ASP 343 H 0.07 0.10 -0.17 -0.55 8.40 7.84 1ja0A1 ASP 343 HA 0.04 0.14 0.61 -0.75 4.63 4.66 1ja0A1 ASP 343 HB2 0.03 0.02 0.05 -0.04 2.71 2.78 1ja0A1 ASP 343 HB3 0.02 0.07 0.15 -0.04 2.70 2.90 1ja0A1 VAL 344 H 0.11 0.12 -0.75 -0.55 8.24 7.18 1ja0A1 VAL 344 HA 0.03 0.12 0.55 -0.75 4.13 4.07 1ja0A1 VAL 344 HB 0.13 -0.03 0.04 -0.04 2.12 2.22 1ja0A1 VAL 344 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 1ja0A1 VAL 344 HG23 0.12 -0.01 -0.03 -0.04 0.95 0.98 1ja0A1 ILE 345 H 0.00 0.19 0.13 -0.55 8.25 8.02 1ja0A1 ILE 345 HA -0.04 0.11 0.50 -0.75 4.18 4.00 1ja0A1 ILE 345 HB 0.05 0.07 0.09 -0.04 1.89 2.06 1ja0A1 ILE 345 HG12 -0.00 -0.02 -0.14 -0.04 1.49 1.28 1ja0A1 ILE 345 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 1ja0A1 ILE 345 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1ja0A1 ILE 345 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 1ja0A1 MET 346 H -0.02 0.71 0.35 -0.55 8.47 8.97 1ja0A1 MET 346 HA 0.01 0.07 0.59 -0.75 4.52 4.43 1ja0A1 MET 346 HB2 -0.13 -0.09 0.09 -0.04 2.15 1.98 1ja0A1 MET 346 HB3 -0.16 0.04 -0.22 -0.04 2.03 1.65 1ja0A1 MET 346 HG2 -0.65 -0.06 -0.18 -0.04 2.63 1.69 1ja0A1 MET 346 HG3 -0.57 0.07 -0.20 -0.04 2.56 1.82 1ja0A1 MET 346 HE3 0.16 -0.00 -0.25 -0.04 2.10 1.97 1ja0A1 SER 347 H -0.09 0.35 0.23 -0.55 8.46 8.41 1ja0A1 SER 347 HA -0.06 0.09 0.47 -0.75 4.49 4.24 1ja0A1 SER 347 HB2 -0.13 0.06 -0.02 -0.04 3.95 3.81 1ja0A1 SER 347 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 1ja0A1 LEU 348 H -0.19 0.26 0.06 -0.55 8.37 7.96 1ja0A1 LEU 348 HA 0.01 0.36 0.88 -0.75 4.35 4.84 1ja0A1 LEU 348 HB2 -0.43 0.01 0.10 -0.04 1.64 1.28 1ja0A1 LEU 348 HB3 -0.11 -0.00 -0.09 -0.04 1.64 1.40 1ja0A1 LEU 348 HG 0.01 -0.13 -0.42 -0.04 1.64 1.06 1ja0A1 LEU 348 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 1ja0A1 LEU 348 HD23 0.10 0.00 -0.28 -0.04 0.89 0.67 1ja0A1 ASN 349 H 0.09 0.35 0.17 -0.55 8.53 8.60 1ja0A1 ASN 349 HA 0.11 0.43 0.80 -0.75 4.76 5.35 1ja0A1 ASN 349 HB2 0.07 -0.03 -0.01 -0.04 2.88 2.86 1ja0A1 ASN 349 HB3 0.05 0.05 0.07 -0.04 2.79 2.91 1ja0A1 ASN 349 HD21 0.18 -0.03 -0.15 -0.04 7.03 6.99 1ja0A1 ASN 349 HD22 0.41 0.08 -0.22 -0.04 7.74 7.97 1ja0A1 ASN 350 H 0.08 0.43 0.32 -0.55 8.53 8.81 1ja0A1 ASN 350 HA 0.06 0.16 0.52 -0.75 4.76 4.75 1ja0A1 ASN 350 HB2 0.13 0.22 0.20 -0.04 2.88 3.39 1ja0A1 ASN 350 HB3 0.00 0.02 0.12 -0.04 2.79 2.88 1ja0A1 ASN 350 HD21 -0.06 -0.11 0.05 -0.04 7.03 6.86 1ja0A1 ASN 350 HD22 0.00 0.15 0.04 -0.04 7.74 7.89 1ja0A1 LEU 351 H -0.13 0.84 0.33 -0.55 8.37 8.86 1ja0A1 LEU 351 HA -0.02 0.02 0.32 -0.75 4.35 3.92 1ja0A1 LEU 351 HB2 -0.09 0.08 -0.23 -0.04 1.64 1.35 1ja0A1 LEU 351 HB3 -0.07 0.01 -0.03 -0.04 1.64 1.51 1ja0A1 LEU 351 HG -0.03 -0.03 0.02 -0.04 1.64 1.55 1ja0A1 LEU 351 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.69 1ja0A1 LEU 351 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.66 1ja0A1 ASP 352 H -0.06 0.06 -1.05 -0.55 8.40 6.81 1ja0A1 ASP 352 HA -0.03 0.18 0.80 -0.75 4.63 4.83 1ja0A1 ASP 352 HB2 -0.06 0.07 -0.02 -0.04 2.71 2.66 1ja0A1 ASP 352 HB3 -0.05 -0.02 0.15 -0.04 2.70 2.74 1ja0A1 GLU 353 H -0.01 0.23 -0.05 -0.55 8.60 8.23 1ja0A1 GLU 353 HA -0.01 0.15 0.44 -0.75 4.29 4.11 1ja0A1 GLU 353 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 1ja0A1 GLU 353 HB3 -0.01 0.00 0.15 -0.04 1.99 2.10 1ja0A1 GLU 353 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 1ja0A1 GLU 353 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1ja0A1 GLU 354 H -0.01 -0.03 -0.88 -0.55 8.60 7.13 1ja0A1 GLU 354 HA 0.00 0.20 0.76 -0.75 4.29 4.50 1ja0A1 GLU 354 HB2 -0.00 -0.05 -0.04 -0.04 2.09 1.96 1ja0A1 GLU 354 HB3 0.00 0.01 -0.08 -0.04 1.99 1.88 1ja0A1 GLU 354 HG2 0.01 0.07 -0.03 -0.04 2.34 2.34 1ja0A1 GLU 354 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 1ja0A1 SER 355 H -0.01 0.33 -0.11 -0.55 8.46 8.13 1ja0A1 SER 355 HA 0.02 0.15 0.73 -0.75 4.49 4.63 1ja0A1 SER 355 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1ja0A1 SER 355 HB3 -0.01 0.20 0.04 -0.04 3.93 4.12 1ja0A1 ASN 356 H 0.03 0.06 0.14 -0.55 8.53 8.22 1ja0A1 ASN 356 HA -0.01 0.19 0.58 -0.75 4.76 4.77 1ja0A1 ASN 356 HB2 0.03 -0.07 0.13 -0.04 2.88 2.92 1ja0A1 ASN 356 HB3 0.00 0.01 0.01 -0.04 2.79 2.77 1ja0A1 ASN 356 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1ja0A1 ASN 356 HD22 0.01 -0.05 0.03 -0.04 7.74 7.68 1ja0A1 LYS 357 H 0.02 -0.01 -0.01 -0.55 8.42 7.87 1ja0A1 LYS 357 HA -0.01 0.08 0.53 -0.75 4.32 4.16 1ja0A1 LYS 357 HB2 0.05 -0.09 0.12 -0.04 1.87 1.90 1ja0A1 LYS 357 HB3 0.06 -0.00 0.17 -0.04 1.79 1.98 1ja0A1 LYS 357 HG2 0.08 0.20 -0.07 -0.04 1.46 1.63 1ja0A1 LYS 357 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1ja0A1 LYS 357 HD2 0.07 -0.10 0.01 -0.04 1.69 1.63 1ja0A1 LYS 357 HD3 0.11 -0.02 -0.00 -0.04 1.68 1.72 1ja0A1 LYS 357 HE2 0.11 0.06 0.02 -0.04 2.99 3.13 1ja0A1 LYS 357 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1ja0A1 LYS 358 H -0.13 0.31 0.23 -0.55 8.42 8.28 1ja0A1 LYS 358 HA -0.12 0.07 0.50 -0.75 4.32 4.02 1ja0A1 LYS 358 HB2 -0.33 0.03 0.16 -0.04 1.87 1.69 1ja0A1 LYS 358 HB3 -0.84 -0.04 -0.02 -0.04 1.79 0.85 1ja0A1 LYS 358 HG2 -0.14 -0.02 0.03 -0.04 1.46 1.29 1ja0A1 LYS 358 HG3 -0.14 -0.04 0.05 -0.04 1.46 1.28 1ja0A1 LYS 358 HD2 -0.07 -0.05 -0.39 -0.04 1.69 1.13 1ja0A1 LYS 358 HD3 -0.07 0.11 -0.04 -0.04 1.68 1.64 1ja0A1 LYS 358 HE2 -0.03 0.27 0.00 -0.04 2.99 3.20 1ja0A1 LYS 358 HE3 -0.04 -0.10 0.00 -0.04 2.99 2.82 1ja0A1 HIS 359 H -0.20 0.11 0.02 -0.55 8.41 7.80 1ja0A1 HIS 359 HA -0.39 0.54 0.89 -0.75 4.63 4.91 1ja0A1 HIS 359 HB2 -0.30 0.07 0.02 -0.04 3.26 3.01 1ja0A1 HIS 359 HB3 -0.46 -0.01 0.17 -0.04 3.20 2.86 1ja0A1 HIS 359 HD2 -0.11 0.10 -0.40 -0.04 6.97 6.51 1ja0A1 HIS 359 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 1ja0A1 PRO 360 HA -0.15 0.09 0.69 -0.51 4.44 4.55 1ja0A1 PRO 360 HB2 -0.14 0.11 0.07 -0.04 2.28 2.27 1ja0A1 PRO 360 HB3 -0.35 -0.01 0.03 -0.04 2.02 1.65 1ja0A1 PRO 360 HG2 -1.29 0.04 -0.09 -0.04 2.03 0.65 1ja0A1 PRO 360 HG3 -0.79 -0.00 -0.05 -0.04 2.03 1.15 1ja0A1 PRO 360 HD2 -0.91 0.12 0.25 -0.04 3.68 3.09 1ja0A1 PRO 360 HD3 -2.09 0.14 -0.08 -0.04 3.65 1.58 1ja0A1 PHE 361 H -0.51 0.20 -0.20 -0.55 8.34 7.27 1ja0A1 PHE 361 HA -0.29 0.09 0.26 -0.75 4.62 3.92 1ja0A1 PHE 361 HB2 -0.58 0.03 0.07 -0.04 3.15 2.63 1ja0A1 PHE 361 HB3 -0.17 0.21 0.15 -0.04 3.06 3.21 1ja0A1 PHE 361 HD2 -0.12 0.26 -0.41 -0.04 7.28 6.97 1ja0A1 PHE 361 HE2 -0.00 0.06 -0.18 -0.04 7.38 7.21 1ja0A1 PHE 361 HZ 0.04 -0.08 -0.18 -0.04 7.32 7.06 1ja0A1 PRO 362 HA -0.49 -0.01 0.42 -0.51 4.44 3.85 1ja0A1 PRO 362 HB2 -0.96 -0.08 0.02 -0.04 2.28 1.23 1ja0A1 PRO 362 HB3 -2.06 0.03 -0.00 -0.04 2.02 -0.05 1ja0A1 PRO 362 HG2 -0.82 0.20 0.08 -0.04 2.03 1.45 1ja0A1 PRO 362 HG3 -0.59 0.10 0.04 -0.04 2.03 1.54 1ja0A1 PRO 362 HD2 -1.53 0.09 0.15 -0.04 3.68 2.34 1ja0A1 PRO 362 HD3 -0.48 0.12 0.16 -0.04 3.65 3.41 1ja0A1 CYS 363 H -0.17 0.22 0.24 -0.55 8.50 8.25 1ja0A1 CYS 363 HA 0.07 0.08 0.53 -0.75 4.58 4.50 1ja0A1 CYS 363 HB2 -1.29 0.00 0.05 -0.04 2.97 1.69 1ja0A1 CYS 363 HB3 -0.36 -0.03 0.13 -0.04 2.97 2.67 1ja0A1 PRO 364 HA 0.01 0.21 0.59 -0.51 4.44 4.74 1ja0A1 PRO 364 HB2 -0.04 -0.05 -0.00 -0.04 2.28 2.15 1ja0A1 PRO 364 HB3 -0.10 -0.02 0.02 -0.04 2.02 1.88 1ja0A1 PRO 364 HG2 -0.11 0.01 0.12 -0.04 2.03 2.00 1ja0A1 PRO 364 HG3 -0.27 -0.04 0.04 -0.04 2.03 1.71 1ja0A1 PRO 364 HD2 -0.08 0.22 0.46 -0.04 3.68 4.25 1ja0A1 PRO 364 HD3 -0.09 0.03 0.24 -0.04 3.65 3.79 1ja0A1 THR 365 H 0.06 0.75 0.48 -0.55 8.28 9.02 1ja0A1 THR 365 HA 0.08 0.13 0.66 -0.75 4.39 4.50 1ja0A1 THR 365 HB 0.25 0.17 -0.21 -0.04 4.32 4.49 1ja0A1 THR 365 HG23 0.19 0.01 -0.22 -0.04 1.22 1.15 1ja0A1 THR 366 H 0.01 0.17 0.18 -0.55 8.28 8.09 1ja0A1 THR 366 HA -0.12 0.43 1.00 -0.75 4.39 4.95 1ja0A1 THR 366 HB 0.01 0.18 0.17 -0.04 4.32 4.63 1ja0A1 THR 366 HG23 -0.01 0.02 -0.40 -0.04 1.22 0.79 1ja0A1 TYR 367 H -0.10 0.39 0.24 -0.55 8.29 8.27 1ja0A1 TYR 367 HA 0.01 0.08 0.40 -0.75 4.56 4.29 1ja0A1 TYR 367 HB2 0.01 -0.04 0.31 -0.04 3.06 3.30 1ja0A1 TYR 367 HB3 0.00 -0.00 0.00 -0.04 2.98 2.94 1ja0A1 TYR 367 HD2 0.04 0.09 0.03 -0.04 7.15 7.27 1ja0A1 TYR 367 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 1ja0A1 ARG 368 H 0.11 0.53 0.04 -0.55 8.46 8.59 1ja0A1 ARG 368 HA 0.02 0.02 0.26 -0.75 4.34 3.89 1ja0A1 ARG 368 HB2 0.04 -0.09 -0.06 -0.04 1.90 1.75 1ja0A1 ARG 368 HB3 0.03 0.01 -0.06 -0.04 1.80 1.74 1ja0A1 ARG 368 HG2 0.01 0.06 -0.24 -0.04 1.67 1.46 1ja0A1 ARG 368 HG3 -0.00 -0.04 -0.04 -0.04 1.67 1.55 1ja0A1 ARG 368 HD2 0.02 0.05 -0.09 -0.04 3.22 3.16 1ja0A1 ARG 368 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1ja0A1 THR 369 H 0.00 0.07 -0.47 -0.55 8.28 7.34 1ja0A1 THR 369 HA 0.04 0.09 0.42 -0.75 4.39 4.19 1ja0A1 THR 369 HB -0.02 -0.00 0.15 -0.04 4.32 4.40 1ja0A1 THR 369 HG23 -0.21 0.07 -0.35 -0.04 1.22 0.68 1ja0A1 ALA 370 H -0.09 0.57 -0.03 -0.55 8.40 8.30 1ja0A1 ALA 370 HA -0.27 0.02 0.39 -0.75 4.34 3.73 1ja0A1 ALA 370 HB3 -0.52 0.03 0.00 -0.04 1.41 0.88 1ja0A1 LEU 371 H -0.06 0.68 -0.15 -0.55 8.37 8.29 1ja0A1 LEU 371 HA -0.08 0.03 0.32 -0.75 4.35 3.86 1ja0A1 LEU 371 HB2 -0.04 0.05 -0.00 -0.04 1.64 1.61 1ja0A1 LEU 371 HB3 -0.06 -0.07 -0.04 -0.04 1.64 1.43 1ja0A1 LEU 371 HG 0.02 0.07 -0.07 -0.04 1.64 1.62 1ja0A1 LEU 371 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1ja0A1 LEU 371 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.70 1ja0A1 THR 372 H -0.12 0.34 -0.36 -0.55 8.28 7.60 1ja0A1 THR 372 HA -0.24 0.01 0.63 -0.75 4.39 4.03 1ja0A1 THR 372 HB -0.17 0.06 0.18 -0.04 4.32 4.34 1ja0A1 THR 372 HG23 -0.85 0.01 -0.10 -0.04 1.22 0.24 1ja0A1 TYR 373 H -0.16 0.68 0.16 -0.55 8.29 8.42 1ja0A1 TYR 373 HA -0.22 0.27 1.23 -0.75 4.56 5.09 1ja0A1 TYR 373 HB2 -0.80 -0.04 0.02 -0.04 3.06 2.19 1ja0A1 TYR 373 HB3 -0.30 0.08 0.12 -0.04 2.98 2.84 1ja0A1 TYR 373 HD2 -0.20 0.09 0.02 -0.04 7.15 7.02 1ja0A1 TYR 373 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 1ja0A1 TYR 374 H -0.21 0.26 0.17 -0.55 8.29 7.97 1ja0A1 TYR 374 HA -0.07 0.29 1.19 -0.75 4.56 5.22 1ja0A1 TYR 374 HB2 -0.50 -0.05 0.12 -0.04 3.06 2.59 1ja0A1 TYR 374 HB3 -0.19 -0.00 0.12 -0.04 2.98 2.87 1ja0A1 TYR 374 HD2 -0.27 0.05 -0.15 -0.04 7.15 6.74 1ja0A1 TYR 374 HE2 -0.17 0.08 -0.25 -0.04 6.85 6.46 1ja0A1 LEU 375 H -0.06 0.31 0.02 -0.55 8.37 8.10 1ja0A1 LEU 375 HA 0.03 0.25 1.02 -0.75 4.35 4.90 1ja0A1 LEU 375 HB2 -0.04 -0.06 -0.15 -0.04 1.64 1.35 1ja0A1 LEU 375 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.51 1ja0A1 LEU 375 HG -0.17 -0.04 -0.39 -0.04 1.64 1.01 1ja0A1 LEU 375 HD13 0.02 -0.04 -0.21 -0.04 0.93 0.65 1ja0A1 LEU 375 HD23 0.15 0.08 -0.26 -0.04 0.89 0.82 1ja0A1 ASP 376 H 0.02 0.75 0.12 -0.55 8.40 8.75 1ja0A1 ASP 376 HA -0.01 0.01 0.72 -0.75 4.63 4.60 1ja0A1 ASP 376 HB2 0.02 0.15 -0.27 -0.04 2.71 2.57 1ja0A1 ASP 376 HB3 0.03 0.06 0.12 -0.04 2.70 2.86 1ja0A1 ILE 377 H -0.04 0.18 0.13 -0.55 8.25 7.98 1ja0A1 ILE 377 HA 0.00 0.23 0.89 -0.75 4.18 4.56 1ja0A1 ILE 377 HB -0.07 -0.07 0.17 -0.04 1.89 1.88 1ja0A1 ILE 377 HG12 -0.08 0.09 0.03 -0.04 1.49 1.49 1ja0A1 ILE 377 HG13 -0.11 -0.07 -0.23 -0.04 1.21 0.76 1ja0A1 ILE 377 HG23 -0.04 0.03 -0.24 -0.04 0.93 0.65 1ja0A1 ILE 377 HD13 -0.11 0.02 -0.10 -0.04 0.88 0.65 1ja0A1 THR 378 H 0.00 -0.02 0.05 -0.55 8.28 7.76 1ja0A1 THR 378 HA 0.04 0.18 1.04 -0.75 4.39 4.89 1ja0A1 THR 378 HB 0.01 0.03 0.11 -0.04 4.32 4.44 1ja0A1 THR 378 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.00 1ja0A1 ASN 379 H 0.04 -0.08 0.03 -0.55 8.53 7.97 1ja0A1 ASN 379 HA 0.06 0.18 0.65 -0.75 4.76 4.90 1ja0A1 ASN 379 HB2 0.04 -0.03 0.04 -0.04 2.88 2.88 1ja0A1 ASN 379 HB3 0.05 0.10 0.01 -0.04 2.79 2.91 1ja0A1 ASN 379 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 1ja0A1 ASN 379 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1ja0A1 PRO 380 HA 0.03 0.41 0.36 -0.51 4.44 4.73 1ja0A1 PRO 380 HB2 0.04 -0.12 -0.03 -0.04 2.28 2.13 1ja0A1 PRO 380 HB3 -0.04 0.08 -0.15 -0.04 2.02 1.87 1ja0A1 PRO 380 HG2 0.00 0.01 0.09 -0.04 2.03 2.08 1ja0A1 PRO 380 HG3 -0.01 0.10 -0.07 -0.04 2.03 2.00 1ja0A1 PRO 380 HD2 0.05 -0.01 0.14 -0.04 3.68 3.82 1ja0A1 PRO 380 HD3 0.05 0.12 0.18 -0.04 3.65 3.95 1ja0A1 PRO 381 HA 0.12 0.00 0.40 -0.51 4.44 4.46 1ja0A1 PRO 381 HB2 0.18 -0.01 -0.06 -0.04 2.28 2.35 1ja0A1 PRO 381 HB3 0.13 0.02 -0.01 -0.04 2.02 2.12 1ja0A1 PRO 381 HG2 0.11 0.03 -0.10 -0.04 2.03 2.03 1ja0A1 PRO 381 HG3 0.09 -0.00 -0.01 -0.04 2.03 2.07 1ja0A1 PRO 381 HD2 0.07 0.09 0.09 -0.04 3.68 3.89 1ja0A1 PRO 381 HD3 0.06 0.25 0.16 -0.04 3.65 4.08 1ja0A1 ARG 382 H 0.14 0.12 0.17 -0.55 8.46 8.33 1ja0A1 ARG 382 HA 0.27 0.12 0.52 -0.75 4.34 4.49 1ja0A1 ARG 382 HB2 0.13 -0.03 0.10 -0.04 1.90 2.07 1ja0A1 ARG 382 HB3 0.17 -0.06 0.10 -0.04 1.80 1.96 1ja0A1 ARG 382 HG2 0.13 0.12 0.07 -0.04 1.67 1.95 1ja0A1 ARG 382 HG3 0.10 0.04 0.06 -0.04 1.67 1.82 1ja0A1 ARG 382 HD2 0.21 -0.05 0.03 -0.04 3.22 3.37 1ja0A1 ARG 382 HD3 0.21 0.01 0.02 -0.04 3.22 3.42 1ja0A1 THR 383 H -0.03 0.15 0.12 -0.55 8.28 7.96 1ja0A1 THR 383 HA -0.01 0.12 0.21 -0.75 4.39 3.97 1ja0A1 THR 383 HB -0.13 0.13 -0.03 -0.04 4.32 4.26 1ja0A1 THR 383 HG23 -0.68 -0.00 0.06 -0.04 1.22 0.56 1ja0A1 ASN 384 H 0.10 0.04 -0.27 -0.55 8.53 7.85 1ja0A1 ASN 384 HA 0.07 0.13 0.44 -0.75 4.76 4.65 1ja0A1 ASN 384 HB2 0.06 0.08 0.01 -0.04 2.88 2.98 1ja0A1 ASN 384 HB3 0.10 -0.01 0.04 -0.04 2.79 2.88 1ja0A1 ASN 384 HD21 0.10 0.06 -0.06 -0.04 7.03 7.09 1ja0A1 ASN 384 HD22 0.10 0.05 -0.09 -0.04 7.74 7.76 1ja0A1 VAL 385 H 0.12 0.12 -0.19 -0.55 8.24 7.74 1ja0A1 VAL 385 HA 0.09 0.09 0.35 -0.75 4.13 3.91 1ja0A1 VAL 385 HB 0.12 0.08 0.07 -0.04 2.12 2.35 1ja0A1 VAL 385 HG13 0.08 0.00 -0.20 -0.04 0.97 0.82 1ja0A1 VAL 385 HG23 0.09 -0.01 0.04 -0.04 0.95 1.04 1ja0A1 LEU 386 H 0.14 0.37 -0.32 -0.55 8.37 8.02 1ja0A1 LEU 386 HA 0.12 0.03 0.26 -0.75 4.35 4.00 1ja0A1 LEU 386 HB2 0.17 0.10 -0.02 -0.04 1.64 1.84 1ja0A1 LEU 386 HB3 0.16 0.02 -0.10 -0.04 1.64 1.69 1ja0A1 LEU 386 HG 0.25 0.07 -0.32 -0.04 1.64 1.61 1ja0A1 LEU 386 HD13 0.38 -0.01 -0.12 -0.04 0.93 1.14 1ja0A1 LEU 386 HD23 0.20 -0.01 -0.14 -0.04 0.89 0.90 1ja0A1 TYR 387 H 0.21 0.44 -0.26 -0.55 8.29 8.13 1ja0A1 TYR 387 HA 0.01 0.02 0.34 -0.75 4.56 4.17 1ja0A1 TYR 387 HB2 0.06 0.05 0.15 -0.04 3.06 3.27 1ja0A1 TYR 387 HB3 0.05 0.10 0.17 -0.04 2.98 3.26 1ja0A1 TYR 387 HD2 0.07 0.03 -0.21 -0.04 7.15 7.01 1ja0A1 TYR 387 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 1ja0A1 GLU 388 H 0.20 0.54 -0.16 -0.55 8.60 8.63 1ja0A1 GLU 388 HA 0.16 -0.01 0.38 -0.75 4.29 4.07 1ja0A1 GLU 388 HB2 0.07 0.16 0.13 -0.04 2.09 2.41 1ja0A1 GLU 388 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 1ja0A1 GLU 388 HG2 0.13 0.01 0.02 -0.04 2.34 2.46 1ja0A1 GLU 388 HG3 0.10 -0.02 -0.05 -0.04 2.34 2.34 1ja0A1 LEU 389 H 0.03 0.34 -0.48 -0.55 8.37 7.71 1ja0A1 LEU 389 HA 0.14 0.07 0.51 -0.75 4.35 4.30 1ja0A1 LEU 389 HB2 0.05 0.13 0.04 -0.04 1.64 1.82 1ja0A1 LEU 389 HB3 0.10 -0.06 -0.09 -0.04 1.64 1.54 1ja0A1 LEU 389 HG 0.05 0.12 -0.08 -0.04 1.64 1.68 1ja0A1 LEU 389 HD13 0.09 -0.04 -0.21 -0.04 0.93 0.73 1ja0A1 LEU 389 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 1ja0A1 ALA 390 H -0.22 0.44 -0.21 -0.55 8.40 7.87 1ja0A1 ALA 390 HA -0.28 -0.05 0.32 -0.75 4.34 3.57 1ja0A1 ALA 390 HB3 -1.13 0.05 0.10 -0.04 1.41 0.40 1ja0A1 GLN 391 H -0.33 0.23 -0.48 -0.55 8.47 7.35 1ja0A1 GLN 391 HA -0.14 0.03 0.33 -0.75 4.36 3.83 1ja0A1 GLN 391 HB2 -0.29 -0.03 0.06 -0.04 2.15 1.85 1ja0A1 GLN 391 HB3 -0.18 -0.04 0.06 -0.04 2.02 1.82 1ja0A1 GLN 391 HG2 -0.46 0.29 -0.02 -0.04 2.40 2.17 1ja0A1 GLN 391 HG3 -1.61 -0.01 -0.17 -0.04 2.39 0.57 1ja0A1 GLN 391 HE21 0.11 -0.07 0.02 -0.04 6.97 6.98 1ja0A1 GLN 391 HE22 -0.07 0.33 0.10 -0.04 7.69 8.01 1ja0A1 TYR 392 H -0.16 0.75 -0.42 -0.55 8.29 7.91 1ja0A1 TYR 392 HA -0.00 0.17 0.80 -0.75 4.56 4.77 1ja0A1 TYR 392 HB2 -0.01 0.05 -0.04 -0.04 3.06 3.01 1ja0A1 TYR 392 HB3 0.00 0.12 -0.01 -0.04 2.98 3.05 1ja0A1 TYR 392 HD2 -0.00 0.03 0.02 -0.04 7.15 7.17 1ja0A1 TYR 392 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 1ja0A1 ALA 393 H -0.04 0.51 -0.21 -0.55 8.40 8.11 1ja0A1 ALA 393 HA 0.02 0.16 0.26 -0.75 4.34 4.02 1ja0A1 ALA 393 HB3 -0.09 -0.03 -0.06 -0.04 1.41 1.19 1ja0A1 SER 394 H 0.02 0.50 0.23 -0.55 8.46 8.67 1ja0A1 SER 394 HA 0.01 0.11 0.37 -0.75 4.49 4.23 1ja0A1 SER 394 HB2 0.02 -0.10 0.14 -0.04 3.95 3.97 1ja0A1 SER 394 HB3 0.02 -0.06 0.05 -0.04 3.93 3.89 1ja0A1 GLU 395 H -0.00 0.03 -0.05 -0.55 8.60 8.03 1ja0A1 GLU 395 HA -0.01 0.16 0.54 -0.75 4.29 4.23 1ja0A1 GLU 395 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 1ja0A1 GLU 395 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.96 1ja0A1 GLU 395 HG2 -0.00 0.07 0.02 -0.04 2.34 2.38 1ja0A1 GLU 395 HG3 -0.02 -0.31 -0.10 -0.04 2.34 1.87 1ja0A1 PRO 396 HA -0.02 0.17 0.38 -0.51 4.44 4.46 1ja0A1 PRO 396 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.21 1ja0A1 PRO 396 HB3 -0.01 0.12 0.10 -0.04 2.02 2.19 1ja0A1 PRO 396 HG2 -0.01 -0.11 0.12 -0.04 2.03 1.99 1ja0A1 PRO 396 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1ja0A1 PRO 396 HD2 -0.01 0.02 0.28 -0.04 3.68 3.93 1ja0A1 PRO 396 HD3 -0.01 0.36 0.29 -0.04 3.65 4.25 1ja0A1 SER 397 H -0.02 0.15 -0.12 -0.55 8.46 7.92 1ja0A1 SER 397 HA -0.00 0.09 0.40 -0.75 4.49 4.22 1ja0A1 SER 397 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 1ja0A1 SER 397 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1ja0A1 GLU 398 H -0.08 0.11 -0.34 -0.55 8.60 7.75 1ja0A1 GLU 398 HA -0.38 0.06 0.44 -0.75 4.29 3.67 1ja0A1 GLU 398 HB2 -0.10 0.13 0.06 -0.04 2.09 2.13 1ja0A1 GLU 398 HB3 -0.30 0.04 -0.06 -0.04 1.99 1.63 1ja0A1 GLU 398 HG2 0.08 0.09 0.04 -0.04 2.34 2.51 1ja0A1 GLU 398 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 1ja0A1 GLN 399 H -0.10 0.49 -0.15 -0.55 8.47 8.16 1ja0A1 GLN 399 HA -0.20 0.01 0.37 -0.75 4.36 3.79 1ja0A1 GLN 399 HB2 -0.07 0.21 0.01 -0.04 2.15 2.27 1ja0A1 GLN 399 HB3 -0.03 0.00 0.02 -0.04 2.02 1.96 1ja0A1 GLN 399 HG2 0.06 -0.15 -0.07 -0.04 2.40 2.19 1ja0A1 GLN 399 HG3 -0.20 0.24 0.11 -0.04 2.39 2.51 1ja0A1 GLN 399 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.83 1ja0A1 GLN 399 HE22 -0.09 0.35 0.20 -0.04 7.69 8.11 1ja0A1 GLU 400 H -0.05 0.26 -0.73 -0.55 8.60 7.54 1ja0A1 GLU 400 HA 0.02 0.03 0.44 -0.75 4.29 4.03 1ja0A1 GLU 400 HB2 -0.00 0.15 0.16 -0.04 2.09 2.36 1ja0A1 GLU 400 HB3 0.03 -0.00 0.13 -0.04 1.99 2.11 1ja0A1 GLU 400 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1ja0A1 GLU 400 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.23 1ja0A1 HIS 401 H 0.07 0.44 0.04 -0.55 8.41 8.42 1ja0A1 HIS 401 HA -0.08 -0.05 0.27 -0.75 4.63 4.02 1ja0A1 HIS 401 HB2 -0.38 0.12 0.18 -0.04 3.26 3.13 1ja0A1 HIS 401 HB3 -0.21 0.00 -0.12 -0.04 3.20 2.84 1ja0A1 HIS 401 HD2 -0.31 -0.01 -0.05 -0.04 6.97 6.56 1ja0A1 HIS 401 HE1 -0.08 -0.03 -0.01 -0.04 7.75 7.59 1ja0A1 LEU 402 H -0.20 0.50 -0.31 -0.55 8.37 7.81 1ja0A1 LEU 402 HA 0.04 -0.02 0.29 -0.75 4.35 3.90 1ja0A1 LEU 402 HB2 -0.25 0.07 0.07 -0.04 1.64 1.49 1ja0A1 LEU 402 HB3 -0.14 0.08 -0.08 -0.04 1.64 1.45 1ja0A1 LEU 402 HG -0.49 0.10 -0.05 -0.04 1.64 1.16 1ja0A1 LEU 402 HD13 -0.10 0.00 -0.19 -0.04 0.93 0.59 1ja0A1 LEU 402 HD23 0.19 -0.02 -0.11 -0.04 0.89 0.91 1ja0A1 HIS 403 H -0.15 0.50 -0.08 -0.55 8.41 8.14 1ja0A1 HIS 403 HA -0.21 -0.01 0.42 -0.75 4.63 4.07 1ja0A1 HIS 403 HB2 -0.14 0.18 0.25 -0.04 3.26 3.52 1ja0A1 HIS 403 HB3 -0.18 -0.09 -0.01 -0.04 3.20 2.88 1ja0A1 HIS 403 HD2 -1.31 -0.07 0.07 -0.04 6.97 5.62 1ja0A1 HIS 403 HE1 -0.18 0.02 -0.13 -0.04 7.75 7.42 1ja0A1 LYS 404 H 0.03 0.86 -0.15 -0.55 8.42 8.60 1ja0A1 LYS 404 HA 0.04 -0.02 0.34 -0.75 4.32 3.93 1ja0A1 LYS 404 HB2 -0.03 0.17 0.01 -0.04 1.87 1.97 1ja0A1 LYS 404 HB3 -0.07 0.00 -0.03 -0.04 1.79 1.66 1ja0A1 LYS 404 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1ja0A1 LYS 404 HG3 -0.01 -0.15 0.12 -0.04 1.46 1.38 1ja0A1 LYS 404 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1ja0A1 LYS 404 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 1ja0A1 LYS 404 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 1ja0A1 LYS 404 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 1ja0A1 MET 405 H 0.09 0.59 -0.71 -0.55 8.47 7.89 1ja0A1 MET 405 HA 0.11 0.09 0.77 -0.75 4.52 4.73 1ja0A1 MET 405 HB2 0.18 0.23 0.08 -0.04 2.15 2.59 1ja0A1 MET 405 HB3 0.27 -0.15 0.09 -0.04 2.03 2.20 1ja0A1 MET 405 HG2 0.18 -0.11 -0.04 -0.04 2.63 2.62 1ja0A1 MET 405 HG3 0.13 0.62 -0.01 -0.04 2.56 3.27 1ja0A1 MET 405 HE3 0.35 0.02 -0.30 -0.04 2.10 2.12 1ja0A1 ALA 406 H 0.12 0.55 -0.02 -0.55 8.40 8.51 1ja0A1 ALA 406 HA 0.01 -0.03 0.47 -0.75 4.34 4.05 1ja0A1 ALA 406 HB3 0.22 0.03 0.05 -0.04 1.41 1.67 1ja0A1 SER 407 H 0.07 0.05 -0.68 -0.55 8.46 7.35 1ja0A1 SER 407 HA 0.05 -0.02 0.25 -0.75 4.49 4.03 1ja0A1 SER 407 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.84 1ja0A1 SER 407 HB3 0.03 -0.05 -0.01 -0.04 3.93 3.86 1ja0A1 SER 408 H 0.03 0.13 0.13 -0.55 8.46 8.20 1ja0A1 SER 408 HA 0.02 0.10 0.38 -0.75 4.49 4.24 1ja0A1 SER 408 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 1ja0A1 SER 408 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1ja0A1 SER 409 H 0.03 0.05 -0.65 -0.55 8.46 7.35 1ja0A1 SER 409 HA 0.05 0.04 0.24 -0.75 4.49 4.07 1ja0A1 SER 409 HB2 0.03 0.04 -0.22 -0.04 3.95 3.76 1ja0A1 SER 409 HB3 0.04 -0.11 0.07 -0.04 3.93 3.90 1ja0A1 GLY 410 H 0.05 0.17 0.12 -0.55 8.43 8.22 1ja0A1 GLY 410 HA2 0.03 0.11 0.32 -0.51 4.01 3.96 1ja0A1 GLY 410 HA3 0.02 0.24 0.80 -0.51 4.01 4.57 1ja0A1 GLU 411 H 0.02 0.25 0.16 -0.55 8.60 8.48 1ja0A1 GLU 411 HA 0.03 0.06 0.35 -0.75 4.29 3.97 1ja0A1 GLU 411 HB2 -0.01 0.05 0.06 -0.04 2.09 2.14 1ja0A1 GLU 411 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1ja0A1 GLU 411 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1ja0A1 GLU 411 HG3 0.01 -0.07 0.14 -0.04 2.34 2.38 1ja0A1 GLY 412 H 0.02 0.11 -0.56 -0.55 8.43 7.46 1ja0A1 GLY 412 HA2 0.01 0.09 0.55 -0.51 4.01 4.15 1ja0A1 GLY 412 HA3 0.03 0.33 0.32 -0.51 4.01 4.18 1ja0A1 LYS 413 H 0.06 0.28 -0.24 -0.55 8.42 7.97 1ja0A1 LYS 413 HA 0.14 0.14 0.46 -0.75 4.32 4.31 1ja0A1 LYS 413 HB2 0.07 0.06 -0.00 -0.04 1.87 1.96 1ja0A1 LYS 413 HB3 0.07 -0.03 0.07 -0.04 1.79 1.87 1ja0A1 LYS 413 HG2 0.11 -0.04 0.03 -0.04 1.46 1.52 1ja0A1 LYS 413 HG3 0.11 0.03 0.08 -0.04 1.46 1.64 1ja0A1 LYS 413 HD2 0.07 0.16 -0.01 -0.04 1.69 1.86 1ja0A1 LYS 413 HD3 0.07 -0.12 0.07 -0.04 1.68 1.65 1ja0A1 LYS 413 HE2 0.09 -0.04 0.01 -0.04 2.99 3.01 1ja0A1 LYS 413 HE3 0.10 -0.03 0.02 -0.04 2.99 3.03 1ja0A1 GLU 414 H 0.08 0.19 -0.63 -0.55 8.60 7.69 1ja0A1 GLU 414 HA 0.10 0.10 0.64 -0.75 4.29 4.38 1ja0A1 GLU 414 HB2 0.06 0.11 0.08 -0.04 2.09 2.29 1ja0A1 GLU 414 HB3 0.07 0.01 -0.05 -0.04 1.99 1.97 1ja0A1 GLU 414 HG2 0.06 0.01 -0.05 -0.04 2.34 2.32 1ja0A1 GLU 414 HG3 0.06 -0.02 -0.22 -0.04 2.34 2.12 1ja0A1 LEU 415 H 0.10 0.36 -0.08 -0.55 8.37 8.20 1ja0A1 LEU 415 HA 0.14 0.02 0.50 -0.75 4.35 4.26 1ja0A1 LEU 415 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 1ja0A1 LEU 415 HB3 0.08 0.12 0.30 -0.04 1.64 2.10 1ja0A1 LEU 415 HG 0.20 0.00 -0.32 -0.04 1.64 1.48 1ja0A1 LEU 415 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1ja0A1 LEU 415 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.68 1ja0A1 TYR 416 H 0.27 0.63 0.01 -0.55 8.29 8.66 1ja0A1 TYR 416 HA 0.24 0.07 0.41 -0.75 4.56 4.52 1ja0A1 TYR 416 HB2 0.14 0.12 0.17 -0.04 3.06 3.45 1ja0A1 TYR 416 HB3 0.12 0.01 0.13 -0.04 2.98 3.20 1ja0A1 TYR 416 HD2 0.15 0.03 -0.10 -0.04 7.15 7.19 1ja0A1 TYR 416 HE2 0.13 0.07 -0.09 -0.04 6.85 6.92 1ja0A1 LEU 417 H 0.22 0.24 -0.43 -0.55 8.37 7.85 1ja0A1 LEU 417 HA -0.02 -0.00 0.42 -0.75 4.35 3.99 1ja0A1 LEU 417 HB2 0.11 0.10 0.10 -0.04 1.64 1.91 1ja0A1 LEU 417 HB3 0.09 -0.05 0.06 -0.04 1.64 1.70 1ja0A1 LEU 417 HG 0.20 0.65 0.22 -0.04 1.64 2.68 1ja0A1 LEU 417 HD13 0.12 -0.04 0.06 -0.04 0.93 1.03 1ja0A1 LEU 417 HD23 0.33 -0.06 -0.01 -0.04 0.89 1.12 1ja0A1 SER 418 H 0.11 0.40 -0.26 -0.55 8.46 8.16 1ja0A1 SER 418 HA 0.03 0.09 0.88 -0.75 4.49 4.74 1ja0A1 SER 418 HB2 0.07 -0.01 0.04 -0.04 3.95 4.01 1ja0A1 SER 418 HB3 0.08 0.03 0.08 -0.04 3.93 4.08 1ja0A1 TRP 419 H 0.28 0.60 0.12 -0.55 7.97 8.42 1ja0A1 TRP 419 HA -0.01 0.10 0.50 -0.75 4.62 4.45 1ja0A1 TRP 419 HB2 0.06 -0.06 0.14 -0.04 3.23 3.33 1ja0A1 TRP 419 HB3 0.06 0.08 0.03 -0.04 3.23 3.37 1ja0A1 TRP 419 HD1 0.00 -0.02 0.02 -0.04 7.22 7.18 1ja0A1 TRP 419 HE1 -0.07 0.01 0.01 -0.04 10.20 10.11 1ja0A1 TRP 419 HE3 0.10 0.00 -0.25 -0.04 7.59 7.40 1ja0A1 TRP 419 HZ2 -0.37 0.04 -0.02 -0.04 7.44 7.06 1ja0A1 TRP 419 HZ3 0.08 -0.01 -0.12 -0.04 7.13 7.04 1ja0A1 TRP 419 HH2 -1.00 0.03 -0.09 -0.04 7.19 6.09 1ja0A1 VAL 420 H 0.00 0.21 -0.24 -0.55 8.24 7.67 1ja0A1 VAL 420 HA -0.29 0.21 0.95 -0.75 4.13 4.24 1ja0A1 VAL 420 HB -0.36 0.14 0.17 -0.04 2.12 2.03 1ja0A1 VAL 420 HG13 -0.07 0.03 -0.16 -0.04 0.97 0.73 1ja0A1 VAL 420 HG23 0.34 -0.00 -0.15 -0.04 0.95 1.10 1ja0A1 VAL 421 H -0.31 0.44 0.09 -0.55 8.24 7.91 1ja0A1 VAL 421 HA -0.12 0.07 0.48 -0.75 4.13 3.81 1ja0A1 VAL 421 HB -0.11 0.26 0.31 -0.04 2.12 2.54 1ja0A1 VAL 421 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 1ja0A1 VAL 421 HG23 -0.34 0.01 0.03 -0.04 0.95 0.60 1ja0A1 GLU 422 H -0.06 0.51 0.14 -0.55 8.60 8.65 1ja0A1 GLU 422 HA -0.03 0.03 0.51 -0.75 4.29 4.04 1ja0A1 GLU 422 HB2 -0.01 0.16 0.28 -0.04 2.09 2.49 1ja0A1 GLU 422 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 1ja0A1 GLU 422 HG2 0.00 0.38 0.18 -0.04 2.34 2.87 1ja0A1 GLU 422 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1ja0A1 ALA 423 H -0.11 0.21 -0.44 -0.55 8.40 7.51 1ja0A1 ALA 423 HA -0.09 0.01 0.26 -0.75 4.34 3.76 1ja0A1 ALA 423 HB3 -0.28 0.02 -0.19 -0.04 1.41 0.93 1ja0A1 ARG 424 H -0.10 0.02 -1.20 -0.55 8.46 6.63 1ja0A1 ARG 424 HA -0.06 0.06 0.32 -0.75 4.34 3.91 1ja0A1 ARG 424 HB2 0.03 0.16 -0.29 -0.04 1.90 1.76 1ja0A1 ARG 424 HB3 0.05 -0.10 0.16 -0.04 1.80 1.88 1ja0A1 ARG 424 HG2 0.20 -0.14 0.05 -0.04 1.67 1.73 1ja0A1 ARG 424 HG3 0.04 -0.00 0.06 -0.04 1.67 1.73 1ja0A1 ARG 424 HD2 0.01 0.08 0.04 -0.04 3.22 3.31 1ja0A1 ARG 424 HD3 0.04 -0.16 0.03 -0.04 3.22 3.10 1ja0A1 ARG 425 H -0.22 0.54 -0.06 -0.55 8.46 8.17 1ja0A1 ARG 425 HA -0.40 -0.01 0.53 -0.75 4.34 3.71 1ja0A1 ARG 425 HB2 -0.34 -0.03 0.17 -0.04 1.90 1.67 1ja0A1 ARG 425 HB3 -0.34 -0.03 -0.06 -0.04 1.80 1.33 1ja0A1 ARG 425 HG2 -0.52 -0.06 -0.04 -0.04 1.67 1.01 1ja0A1 ARG 425 HG3 -0.57 0.03 -0.08 -0.04 1.67 1.01 1ja0A1 ARG 425 HD2 -1.59 0.20 0.06 -0.04 3.22 1.85 1ja0A1 ARG 425 HD3 -0.94 -0.10 -0.10 -0.04 3.22 2.04 1ja0A1 HIS 426 H -0.81 0.05 0.13 -0.55 8.41 7.23 1ja0A1 HIS 426 HA -0.02 0.25 0.20 -0.75 4.63 4.31 1ja0A1 HIS 426 HB2 -0.03 0.19 0.13 -0.04 3.26 3.51 1ja0A1 HIS 426 HB3 -0.03 0.20 0.07 -0.04 3.20 3.39 1ja0A1 HIS 426 HD2 -0.07 0.04 0.09 -0.04 6.97 6.98 1ja0A1 HIS 426 HE1 -0.06 0.06 -0.09 -0.04 7.75 7.61 1ja0A1 ILE 427 H 0.12 0.22 -0.04 -0.55 8.25 7.99 1ja0A1 ILE 427 HA 0.09 0.08 0.31 -0.75 4.18 3.90 1ja0A1 ILE 427 HB 0.06 0.06 0.11 -0.04 1.89 2.08 1ja0A1 ILE 427 HG12 0.03 0.04 -0.05 -0.04 1.49 1.47 1ja0A1 ILE 427 HG13 0.04 0.01 -0.26 -0.04 1.21 0.96 1ja0A1 ILE 427 HG23 0.01 0.05 0.11 -0.04 0.93 1.06 1ja0A1 ILE 427 HD13 0.07 -0.00 -0.03 -0.04 0.88 0.88 1ja0A1 LEU 428 H 0.09 0.17 -0.08 -0.55 8.37 8.01 1ja0A1 LEU 428 HA 0.05 0.10 0.28 -0.75 4.35 4.02 1ja0A1 LEU 428 HB2 -0.04 0.06 0.07 -0.04 1.64 1.69 1ja0A1 LEU 428 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 1ja0A1 LEU 428 HG 0.07 0.02 -0.34 -0.04 1.64 1.35 1ja0A1 LEU 428 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1ja0A1 LEU 428 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.76 1ja0A1 ALA 429 H 0.31 0.10 -0.42 -0.55 8.40 7.84 1ja0A1 ALA 429 HA -0.04 0.06 0.38 -0.75 4.34 3.98 1ja0A1 ALA 429 HB3 -0.42 0.03 0.05 -0.04 1.41 1.03 1ja0A1 ILE 430 H -0.03 0.47 -0.17 -0.55 8.25 7.97 1ja0A1 ILE 430 HA -0.04 0.00 0.34 -0.75 4.18 3.73 1ja0A1 ILE 430 HB 0.11 0.13 0.12 -0.04 1.89 2.21 1ja0A1 ILE 430 HG12 -0.02 0.18 -0.11 -0.04 1.49 1.49 1ja0A1 ILE 430 HG13 0.11 -0.05 -0.09 -0.04 1.21 1.14 1ja0A1 ILE 430 HG23 0.35 -0.01 -0.17 -0.04 0.93 1.06 1ja0A1 ILE 430 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1ja0A1 LEU 431 H 0.08 0.50 -0.08 -0.55 8.37 8.32 1ja0A1 LEU 431 HA 0.12 0.08 0.28 -0.75 4.35 4.07 1ja0A1 LEU 431 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 1ja0A1 LEU 431 HB3 0.04 0.06 -0.01 -0.04 1.64 1.68 1ja0A1 LEU 431 HG 0.07 -0.05 -0.05 -0.04 1.64 1.56 1ja0A1 LEU 431 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 1ja0A1 LEU 431 HD23 0.05 0.02 -0.06 -0.04 0.89 0.85 1ja0A1 GLN 432 H 0.03 0.22 -0.88 -0.55 8.47 7.29 1ja0A1 GLN 432 HA 0.03 0.13 0.70 -0.75 4.36 4.47 1ja0A1 GLN 432 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 1ja0A1 GLN 432 HB3 0.00 -0.10 0.02 -0.04 2.02 1.90 1ja0A1 GLN 432 HG2 0.02 -0.04 -0.05 -0.04 2.40 2.29 1ja0A1 GLN 432 HG3 0.03 0.33 -0.03 -0.04 2.39 2.68 1ja0A1 GLN 432 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 1ja0A1 GLN 432 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 1ja0A1 ASP 433 H -0.01 0.49 0.13 -0.55 8.40 8.47 1ja0A1 ASP 433 HA 0.02 0.06 0.66 -0.75 4.63 4.61 1ja0A1 ASP 433 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1ja0A1 ASP 433 HB3 0.19 -0.09 0.10 -0.04 2.70 2.86 1ja0A1 TYR 434 H 0.12 0.61 -0.28 -0.55 8.29 8.18 1ja0A1 TYR 434 HA 0.03 0.09 0.83 -0.75 4.56 4.76 1ja0A1 TYR 434 HB2 0.11 0.12 0.06 -0.04 3.06 3.31 1ja0A1 TYR 434 HB3 0.04 -0.15 0.05 -0.04 2.98 2.88 1ja0A1 TYR 434 HD2 0.07 0.02 -0.02 -0.04 7.15 7.18 1ja0A1 TYR 434 HE2 -0.17 -0.03 -0.08 -0.04 6.85 6.53 1ja0A1 PRO 435 HA 0.07 0.32 0.44 -0.51 4.44 4.76 1ja0A1 PRO 435 HB2 0.04 -0.03 -0.00 -0.04 2.28 2.25 1ja0A1 PRO 435 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 1ja0A1 PRO 435 HG2 0.06 -0.10 0.02 -0.04 2.03 1.97 1ja0A1 PRO 435 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 1ja0A1 PRO 435 HD2 0.13 0.13 -0.03 -0.04 3.68 3.87 1ja0A1 PRO 435 HD3 0.07 0.32 -0.38 -0.04 3.65 3.62 1ja0A1 SER 436 H 0.09 0.01 -0.40 -0.55 8.46 7.61 1ja0A1 SER 436 HA 0.04 0.18 0.54 -0.75 4.49 4.50 1ja0A1 SER 436 HB2 0.02 -0.24 0.23 -0.04 3.95 3.92 1ja0A1 SER 436 HB3 0.03 0.04 0.09 -0.04 3.93 4.04 1ja0A1 LEU 437 H 0.10 0.44 -0.37 -0.55 8.37 8.00 1ja0A1 LEU 437 HA 0.07 0.08 0.35 -0.75 4.35 4.10 1ja0A1 LEU 437 HB2 0.09 -0.15 -0.06 -0.04 1.64 1.48 1ja0A1 LEU 437 HB3 0.15 0.31 0.15 -0.04 1.64 2.20 1ja0A1 LEU 437 HG 0.09 0.03 -0.37 -0.04 1.64 1.35 1ja0A1 LEU 437 HD13 0.11 -0.03 -0.26 -0.04 0.93 0.71 1ja0A1 LEU 437 HD23 0.16 -0.03 -0.18 -0.04 0.89 0.79 1ja0A1 ARG 438 H 0.07 0.43 -0.05 -0.55 8.46 8.36 1ja0A1 ARG 438 HA 0.00 0.16 0.69 -0.75 4.34 4.43 1ja0A1 ARG 438 HB2 0.01 -0.02 0.12 -0.04 1.90 1.98 1ja0A1 ARG 438 HB3 -0.02 -0.02 0.05 -0.04 1.80 1.77 1ja0A1 ARG 438 HG2 0.03 0.08 -0.66 -0.04 1.67 1.08 1ja0A1 ARG 438 HG3 0.02 -0.10 -0.07 -0.04 1.67 1.48 1ja0A1 ARG 438 HD2 -0.00 -0.05 0.07 -0.04 3.22 3.19 1ja0A1 ARG 438 HD3 0.00 -0.03 0.09 -0.04 3.22 3.24 1ja0A1 PRO 439 HA -0.72 0.20 0.81 -0.51 4.44 4.22 1ja0A1 PRO 439 HB2 -0.24 0.01 -0.03 -0.04 2.28 1.98 1ja0A1 PRO 439 HB3 0.04 0.02 -0.01 -0.04 2.02 2.04 1ja0A1 PRO 439 HG2 -0.08 -0.03 -0.10 -0.04 2.03 1.78 1ja0A1 PRO 439 HG3 -0.00 -0.01 -0.07 -0.04 2.03 1.91 1ja0A1 PRO 439 HD2 -0.03 0.11 0.08 -0.04 3.68 3.80 1ja0A1 PRO 439 HD3 0.02 0.13 -0.21 -0.04 3.65 3.55 1ja0A1 PRO 440 HA -0.15 0.12 0.44 -0.51 4.44 4.34 1ja0A1 PRO 440 HB2 -0.06 -0.19 0.05 -0.04 2.28 2.04 1ja0A1 PRO 440 HB3 -0.08 0.05 0.11 -0.04 2.02 2.06 1ja0A1 PRO 440 HG2 -0.14 0.05 0.09 -0.04 2.03 1.99 1ja0A1 PRO 440 HG3 -0.24 0.13 0.10 -0.04 2.03 1.99 1ja0A1 PRO 440 HD2 -0.91 0.02 0.17 -0.04 3.68 2.92 1ja0A1 PRO 440 HD3 -1.88 0.24 0.26 -0.04 3.65 2.24 1ja0A1 ILE 441 H -0.16 0.20 0.18 -0.55 8.25 7.92 1ja0A1 ILE 441 HA -0.14 0.15 0.37 -0.75 4.18 3.81 1ja0A1 ILE 441 HB -0.25 0.14 0.08 -0.04 1.89 1.82 1ja0A1 ILE 441 HG12 -0.70 -0.04 -0.19 -0.04 1.49 0.52 1ja0A1 ILE 441 HG13 -0.22 0.01 0.01 -0.04 1.21 0.97 1ja0A1 ILE 441 HG23 -0.67 0.00 -0.04 -0.04 0.93 0.19 1ja0A1 ILE 441 HD13 -0.30 0.01 -0.13 -0.04 0.88 0.43 1ja0A1 ASP 442 H -0.07 0.12 -0.15 -0.55 8.40 7.75 1ja0A1 ASP 442 HA 0.25 0.09 0.30 -0.75 4.63 4.52 1ja0A1 ASP 442 HB2 0.19 0.03 -0.03 -0.04 2.71 2.86 1ja0A1 ASP 442 HB3 0.21 -0.00 0.03 -0.04 2.70 2.90 1ja0A1 HIS 443 H 0.11 0.17 -0.48 -0.55 8.41 7.67 1ja0A1 HIS 443 HA 0.11 0.11 0.47 -0.75 4.63 4.57 1ja0A1 HIS 443 HB2 0.06 -0.04 0.00 -0.04 3.26 3.24 1ja0A1 HIS 443 HB3 0.02 0.14 -0.01 -0.04 3.20 3.30 1ja0A1 HIS 443 HD2 0.13 -0.08 0.03 -0.04 6.97 7.01 1ja0A1 HIS 443 HE1 0.14 0.06 -0.08 -0.04 7.75 7.83 1ja0A1 LEU 444 H 0.04 0.43 -0.12 -0.55 8.37 8.17 1ja0A1 LEU 444 HA 0.00 0.04 0.35 -0.75 4.35 3.98 1ja0A1 LEU 444 HB2 -0.03 0.09 -0.01 -0.04 1.64 1.65 1ja0A1 LEU 444 HB3 -0.02 0.06 0.07 -0.04 1.64 1.72 1ja0A1 LEU 444 HG 0.02 -0.02 -0.25 -0.04 1.64 1.36 1ja0A1 LEU 444 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1ja0A1 LEU 444 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1ja0A1 CYS 445 H 0.10 0.50 -0.32 -0.55 8.50 8.23 1ja0A1 CYS 445 HA 0.15 0.00 0.22 -0.75 4.58 4.20 1ja0A1 CYS 445 HB2 0.29 0.11 -0.05 -0.04 2.97 3.28 1ja0A1 CYS 445 HB3 0.44 -0.00 -0.10 -0.04 2.97 3.27 1ja0A1 GLU 446 H 0.22 0.21 -0.74 -0.55 8.60 7.75 1ja0A1 GLU 446 HA 0.18 0.09 0.52 -0.75 4.29 4.32 1ja0A1 GLU 446 HB2 0.27 -0.02 0.04 -0.04 2.09 2.34 1ja0A1 GLU 446 HB3 0.39 0.15 0.11 -0.04 1.99 2.60 1ja0A1 GLU 446 HG2 0.30 0.05 -0.09 -0.04 2.34 2.56 1ja0A1 GLU 446 HG3 0.64 -0.02 0.02 -0.04 2.34 2.94 1ja0A1 LEU 447 H 0.14 0.38 -0.18 -0.55 8.37 8.16 1ja0A1 LEU 447 HA 0.12 0.07 0.64 -0.75 4.35 4.43 1ja0A1 LEU 447 HB2 0.05 0.05 0.07 -0.04 1.64 1.76 1ja0A1 LEU 447 HB3 0.06 -0.16 0.03 -0.04 1.64 1.53 1ja0A1 LEU 447 HG 0.01 0.22 -0.06 -0.04 1.64 1.77 1ja0A1 LEU 447 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.50 1ja0A1 LEU 447 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 1ja0A1 LEU 448 H 0.11 0.43 -0.06 -0.55 8.37 8.29 1ja0A1 LEU 448 HA 0.07 -0.03 0.48 -0.75 4.35 4.12 1ja0A1 LEU 448 HB2 0.09 0.05 0.03 -0.04 1.64 1.77 1ja0A1 LEU 448 HB3 0.06 0.01 -0.08 -0.04 1.64 1.59 1ja0A1 LEU 448 HG 0.04 0.18 0.04 -0.04 1.64 1.87 1ja0A1 LEU 448 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 1ja0A1 LEU 448 HD23 0.03 -0.04 -0.19 -0.04 0.89 0.64 1ja0A1 PRO 449 HA 0.05 0.12 0.57 -0.51 4.44 4.67 1ja0A1 PRO 449 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 1ja0A1 PRO 449 HB3 0.02 -0.03 0.13 -0.04 2.02 2.11 1ja0A1 PRO 449 HG2 0.03 -0.04 0.07 -0.04 2.03 2.05 1ja0A1 PRO 449 HG3 0.04 -0.05 0.07 -0.04 2.03 2.05 1ja0A1 PRO 449 HD2 0.05 0.17 0.30 -0.04 3.68 4.16 1ja0A1 PRO 449 HD3 0.06 0.12 0.24 -0.04 3.65 4.04 1ja0A1 ARG 450 H 0.04 0.02 0.15 -0.55 8.46 8.12 1ja0A1 ARG 450 HA 0.07 0.34 0.63 -0.75 4.34 4.63 1ja0A1 ARG 450 HB2 0.05 -0.19 0.04 -0.04 1.90 1.76 1ja0A1 ARG 450 HB3 0.07 0.15 0.08 -0.04 1.80 2.06 1ja0A1 ARG 450 HG2 0.07 -0.12 0.12 -0.04 1.67 1.71 1ja0A1 ARG 450 HG3 0.05 -0.09 0.08 -0.04 1.67 1.67 1ja0A1 ARG 450 HD2 0.12 0.48 0.22 -0.04 3.22 4.00 1ja0A1 ARG 450 HD3 0.19 0.10 0.08 -0.04 3.22 3.56 1ja0A1 LEU 451 H 0.06 0.39 -0.28 -0.55 8.37 7.99 1ja0A1 LEU 451 HA 0.01 -0.11 0.29 -0.75 4.35 3.79 1ja0A1 LEU 451 HB2 -0.01 0.11 -0.34 -0.04 1.64 1.36 1ja0A1 LEU 451 HB3 0.05 0.16 -0.10 -0.04 1.64 1.71 1ja0A1 LEU 451 HG -0.03 0.06 -0.17 -0.04 1.64 1.46 1ja0A1 LEU 451 HD13 -0.06 -0.05 -0.02 -0.04 0.93 0.77 1ja0A1 LEU 451 HD23 -0.14 0.02 -0.14 -0.04 0.89 0.59 1ja0A1 GLN 452 H 0.02 0.01 0.16 -0.55 8.47 8.11 1ja0A1 GLN 452 HA 0.09 0.17 0.80 -0.75 4.36 4.67 1ja0A1 GLN 452 HB2 0.02 -0.09 0.09 -0.04 2.15 2.13 1ja0A1 GLN 452 HB3 0.04 -0.00 0.13 -0.04 2.02 2.15 1ja0A1 GLN 452 HG2 0.03 0.11 0.00 -0.04 2.40 2.50 1ja0A1 GLN 452 HG3 0.03 0.02 0.13 -0.04 2.39 2.53 1ja0A1 GLN 452 HE21 0.04 -0.11 -0.20 -0.04 6.97 6.66 1ja0A1 GLN 452 HE22 0.04 0.27 -0.25 -0.04 7.69 7.71 1ja0A1 ALA 453 H -0.03 0.06 0.14 -0.55 8.40 8.02 1ja0A1 ALA 453 HA -0.26 0.29 0.68 -0.75 4.34 4.30 1ja0A1 ALA 453 HB3 -0.69 -0.02 -0.05 -0.04 1.41 0.61 1ja0A1 ARG 454 H -0.21 0.60 0.41 -0.55 8.46 8.71 1ja0A1 ARG 454 HA -0.17 0.11 0.92 -0.75 4.34 4.44 1ja0A1 ARG 454 HB2 0.09 0.04 0.16 -0.04 1.90 2.15 1ja0A1 ARG 454 HB3 -0.11 0.03 0.02 -0.04 1.80 1.70 1ja0A1 ARG 454 HG2 0.07 -0.18 0.06 -0.04 1.67 1.58 1ja0A1 ARG 454 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1ja0A1 ARG 454 HD2 -0.05 0.19 -0.34 -0.04 3.22 2.98 1ja0A1 ARG 454 HD3 -0.03 0.08 0.03 -0.04 3.22 3.25 1ja0A1 TYR 455 H -0.19 0.10 0.20 -0.55 8.29 7.84 1ja0A1 TYR 455 HA -0.21 0.39 1.05 -0.75 4.56 5.03 1ja0A1 TYR 455 HB2 -0.31 -0.07 0.06 -0.04 3.06 2.71 1ja0A1 TYR 455 HB3 -0.32 -0.01 -0.02 -0.04 2.98 2.58 1ja0A1 TYR 455 HD2 -0.12 -0.02 -0.11 -0.04 7.15 6.85 1ja0A1 TYR 455 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.74 1ja0A1 TYR 456 H 0.05 0.55 0.38 -0.55 8.29 8.72 1ja0A1 TYR 456 HA -0.03 0.06 0.74 -0.75 4.56 4.57 1ja0A1 TYR 456 HB2 -0.04 0.07 -0.01 -0.04 3.06 3.03 1ja0A1 TYR 456 HB3 -0.03 -0.02 -0.03 -0.04 2.98 2.86 1ja0A1 TYR 456 HD2 -0.04 0.07 -0.16 -0.04 7.15 6.98 1ja0A1 TYR 456 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.64 1ja0A1 SER 457 H 0.04 0.14 0.13 -0.55 8.46 8.22 1ja0A1 SER 457 HA 0.19 0.18 0.73 -0.75 4.49 4.82 1ja0A1 SER 457 HB2 -0.05 -0.08 0.21 -0.04 3.95 3.99 1ja0A1 SER 457 HB3 -0.06 0.08 0.03 -0.04 3.93 3.94 1ja0A1 ILE 458 H 0.05 0.25 0.28 -0.55 8.25 8.27 1ja0A1 ILE 458 HA -0.05 0.18 0.36 -0.75 4.18 3.91 1ja0A1 ILE 458 HB -0.05 0.01 0.08 -0.04 1.89 1.88 1ja0A1 ILE 458 HG12 -0.19 -0.00 -0.11 -0.04 1.49 1.15 1ja0A1 ILE 458 HG13 -0.02 -0.03 -0.07 -0.04 1.21 1.04 1ja0A1 ILE 458 HG23 -0.45 -0.07 -0.07 -0.04 0.93 0.30 1ja0A1 ILE 458 HD13 -0.20 0.01 -0.32 -0.04 0.88 0.34 1ja0A1 ALA 459 H -0.01 0.56 0.14 -0.55 8.40 8.54 1ja0A1 ALA 459 HA 0.00 0.32 0.76 -0.75 4.34 4.67 1ja0A1 ALA 459 HB3 0.06 -0.06 0.01 -0.04 1.41 1.38 1ja0A1 SER 460 H -0.04 0.18 -0.27 -0.55 8.46 7.78 1ja0A1 SER 460 HA -0.04 0.22 0.80 -0.75 4.49 4.71 1ja0A1 SER 460 HB2 -0.39 0.04 0.06 -0.04 3.95 3.62 1ja0A1 SER 460 HB3 -1.02 -0.04 -0.16 -0.04 3.93 2.67 1ja0A1 SER 461 H 0.06 0.17 0.13 -0.55 8.46 8.27 1ja0A1 SER 461 HA 0.05 0.13 0.78 -0.75 4.49 4.70 1ja0A1 SER 461 HB2 -0.01 0.30 0.07 -0.04 3.95 4.27 1ja0A1 SER 461 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.89 1ja0A1 SER 462 H -0.28 0.11 0.12 -0.55 8.46 7.87 1ja0A1 SER 462 HA -0.49 0.20 0.20 -0.75 4.49 3.65 1ja0A1 SER 462 HB2 -0.52 0.01 0.08 -0.04 3.95 3.48 1ja0A1 SER 462 HB3 -1.21 0.31 0.17 -0.04 3.93 3.16 1ja0A1 LYS 463 H -0.39 -0.02 -0.06 -0.55 8.42 7.39 1ja0A1 LYS 463 HA -0.67 0.11 0.32 -0.75 4.32 3.32 1ja0A1 LYS 463 HB2 -0.81 -0.07 -0.00 -0.04 1.87 0.95 1ja0A1 LYS 463 HB3 -2.39 0.10 0.02 -0.04 1.79 -0.53 1ja0A1 LYS 463 HG2 -0.40 -0.16 0.11 -0.04 1.46 0.96 1ja0A1 LYS 463 HG3 -0.42 0.06 0.05 -0.04 1.46 1.12 1ja0A1 LYS 463 HD2 -0.89 0.07 0.03 -0.04 1.69 0.85 1ja0A1 LYS 463 HD3 -0.47 -0.00 0.02 -0.04 1.68 1.18 1ja0A1 LYS 463 HE2 -0.02 0.05 0.02 -0.04 2.99 3.00 1ja0A1 LYS 463 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1ja0A1 VAL 464 H -0.33 -0.11 -0.64 -0.55 8.24 6.61 1ja0A1 VAL 464 HA -0.31 0.24 0.84 -0.75 4.13 4.14 1ja0A1 VAL 464 HB -0.03 -0.10 0.03 -0.04 2.12 1.98 1ja0A1 VAL 464 HG13 -0.22 0.00 -0.08 -0.04 0.97 0.64 1ja0A1 VAL 464 HG23 -0.16 -0.00 -0.15 -0.04 0.95 0.60 1ja0A1 HIS 465 H -0.02 0.64 0.05 -0.55 8.41 8.54 1ja0A1 HIS 465 HA -0.02 0.19 0.93 -0.75 4.63 4.97 1ja0A1 HIS 465 HB2 -0.10 0.04 0.15 -0.04 3.26 3.32 1ja0A1 HIS 465 HB3 -0.03 -0.10 0.14 -0.04 3.20 3.17 1ja0A1 HIS 465 HD2 -0.05 -0.11 -0.03 -0.04 6.97 6.74 1ja0A1 HIS 465 HE1 0.14 0.01 -0.08 -0.04 7.75 7.78 1ja0A1 PRO 466 HA -0.15 0.01 0.43 -0.51 4.44 4.22 1ja0A1 PRO 466 HB2 -0.07 -0.04 0.02 -0.04 2.28 2.15 1ja0A1 PRO 466 HB3 -0.15 0.17 0.09 -0.04 2.02 2.09 1ja0A1 PRO 466 HG2 -0.02 -0.06 -0.06 -0.04 2.03 1.85 1ja0A1 PRO 466 HG3 -0.06 0.05 -0.01 -0.04 2.03 1.97 1ja0A1 PRO 466 HD2 -0.07 0.10 0.05 -0.04 3.68 3.72 1ja0A1 PRO 466 HD3 -0.15 0.27 -0.43 -0.04 3.65 3.31 1ja0A1 ASN 467 H 0.06 0.07 -0.49 -0.55 8.53 7.62 1ja0A1 ASN 467 HA 0.06 0.19 0.66 -0.75 4.76 4.91 1ja0A1 ASN 467 HB2 0.07 0.03 -0.03 -0.04 2.88 2.90 1ja0A1 ASN 467 HB3 0.06 -0.07 0.07 -0.04 2.79 2.80 1ja0A1 ASN 467 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 1ja0A1 ASN 467 HD22 0.02 0.04 -0.14 -0.04 7.74 7.62 1ja0A1 SER 468 H 0.17 0.53 -0.22 -0.55 8.46 8.39 1ja0A1 SER 468 HA 0.10 0.30 1.01 -0.75 4.49 5.15 1ja0A1 SER 468 HB2 0.17 -0.04 -0.27 -0.04 3.95 3.77 1ja0A1 SER 468 HB3 0.14 -0.05 -0.10 -0.04 3.93 3.87 1ja0A1 VAL 469 H 0.04 0.51 0.20 -0.55 8.24 8.44 1ja0A1 VAL 469 HA -0.28 0.13 0.78 -0.75 4.13 4.01 1ja0A1 VAL 469 HB -0.07 -0.01 0.08 -0.04 2.12 2.07 1ja0A1 VAL 469 HG13 -0.22 -0.00 -0.18 -0.04 0.97 0.52 1ja0A1 VAL 469 HG23 -0.24 0.02 -0.25 -0.04 0.95 0.43 1ja0A1 HIS 470 H -0.12 0.08 0.03 -0.55 8.41 7.85 1ja0A1 HIS 470 HA -0.21 0.35 0.88 -0.75 4.63 4.90 1ja0A1 HIS 470 HB2 -0.08 -0.16 -0.22 -0.04 3.26 2.76 1ja0A1 HIS 470 HB3 -0.23 0.05 -0.06 -0.04 3.20 2.91 1ja0A1 HIS 470 HD2 -0.11 -0.08 -0.42 -0.04 6.97 6.30 1ja0A1 HIS 470 HE1 -0.46 0.02 -0.10 -0.04 7.75 7.17 1ja0A1 ILE 471 H -0.29 0.75 0.34 -0.55 8.25 8.50 1ja0A1 ILE 471 HA -0.04 0.13 0.85 -0.75 4.18 4.36 1ja0A1 ILE 471 HB -0.21 -0.03 0.03 -0.04 1.89 1.64 1ja0A1 ILE 471 HG12 -0.06 0.04 -0.27 -0.04 1.49 1.15 1ja0A1 ILE 471 HG13 -0.11 0.04 -0.53 -0.04 1.21 0.56 1ja0A1 ILE 471 HG23 -0.32 -0.02 -0.30 -0.04 0.93 0.25 1ja0A1 ILE 471 HD13 -0.20 0.01 -0.21 -0.04 0.88 0.43 1ja0A1 CYS 472 H 0.04 0.23 0.11 -0.55 8.50 8.33 1ja0A1 CYS 472 HA 0.05 0.35 1.03 -0.75 4.58 5.25 1ja0A1 CYS 472 HB2 0.38 0.03 0.03 -0.04 2.97 3.36 1ja0A1 CYS 472 HB3 0.15 -0.01 0.22 -0.04 2.97 3.29 1ja0A1 ALA 473 H -0.04 0.70 0.34 -0.55 8.40 8.86 1ja0A1 ALA 473 HA 0.07 0.13 0.94 -0.75 4.34 4.72 1ja0A1 ALA 473 HB3 -0.04 0.03 -0.14 -0.04 1.41 1.22 1ja0A1 VAL 474 H 0.07 0.19 0.19 -0.55 8.24 8.15 1ja0A1 VAL 474 HA 0.01 0.24 1.17 -0.75 4.13 4.80 1ja0A1 VAL 474 HB 0.03 -0.09 0.06 -0.04 2.12 2.08 1ja0A1 VAL 474 HG13 0.05 -0.02 0.14 -0.04 0.97 1.10 1ja0A1 VAL 474 HG23 0.04 0.04 -0.10 -0.04 0.95 0.89 1ja0A1 ALA 475 H 0.08 0.66 0.31 -0.55 8.40 8.90 1ja0A1 ALA 475 HA 0.09 -0.10 0.45 -0.75 4.34 4.02 1ja0A1 ALA 475 HB3 0.14 0.02 0.03 -0.04 1.41 1.56 1ja0A1 VAL 476 H 0.09 0.00 0.25 -0.55 8.24 8.03 1ja0A1 VAL 476 HA 0.11 0.17 0.76 -0.75 4.13 4.42 1ja0A1 VAL 476 HB 0.11 -0.18 0.25 -0.04 2.12 2.26 1ja0A1 VAL 476 HG13 0.23 0.02 -0.16 -0.04 0.97 1.01 1ja0A1 VAL 476 HG23 0.09 0.03 0.07 -0.04 0.95 1.10 1ja0A1 GLU 477 H 0.16 0.30 0.18 -0.55 8.60 8.69 1ja0A1 GLU 477 HA -0.04 0.30 0.73 -0.75 4.29 4.52 1ja0A1 GLU 477 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 1ja0A1 GLU 477 HB3 0.04 -0.03 -0.11 -0.04 1.99 1.85 1ja0A1 GLU 477 HG2 0.02 -0.03 -0.19 -0.04 2.34 2.09 1ja0A1 GLU 477 HG3 -0.04 0.08 -0.08 -0.04 2.34 2.26 1ja0A1 TYR 478 H -0.35 0.49 0.28 -0.55 8.29 8.16 1ja0A1 TYR 478 HA 0.00 0.13 0.61 -0.75 4.56 4.55 1ja0A1 TYR 478 HB2 -0.00 0.05 0.11 -0.04 3.06 3.17 1ja0A1 TYR 478 HB3 0.00 0.07 -0.17 -0.04 2.98 2.84 1ja0A1 TYR 478 HD2 -0.00 0.02 -0.50 -0.04 7.15 6.62 1ja0A1 TYR 478 HE2 -0.01 0.04 -0.11 -0.04 6.85 6.72 1ja0A1 GLU 479 H 0.16 0.19 0.18 -0.55 8.60 8.59 1ja0A1 GLU 479 HA 0.00 0.16 0.69 -0.75 4.29 4.38 1ja0A1 GLU 479 HB2 0.06 -0.01 0.20 -0.04 2.09 2.31 1ja0A1 GLU 479 HB3 0.03 0.01 0.01 -0.04 1.99 1.99 1ja0A1 GLU 479 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1ja0A1 GLU 479 HG3 0.03 -0.04 0.03 -0.04 2.34 2.31 1ja0A1 ALA 480 H -0.01 0.55 0.27 -0.55 8.40 8.66 1ja0A1 ALA 480 HA 0.26 0.24 0.62 -0.75 4.34 4.71 1ja0A1 ALA 480 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1ja0A1 LYS 481 H -0.01 0.02 -0.03 -0.55 8.42 7.85 1ja0A1 LYS 481 HA -0.01 0.01 0.32 -0.75 4.32 3.88 1ja0A1 LYS 481 HB2 -0.02 0.84 0.94 -0.04 1.87 3.59 1ja0A1 LYS 481 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 1ja0A1 LYS 481 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.36 1ja0A1 LYS 481 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 1ja0A1 LYS 481 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1ja0A1 LYS 481 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 1ja0A1 LYS 481 HE2 -0.02 0.15 -0.17 -0.04 2.99 2.91 1ja0A1 LYS 481 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.85 1ja0A1 SER 482 H -0.08 0.16 -0.32 -0.55 8.46 7.67 1ja0A1 SER 482 HA -0.23 0.14 0.45 -0.75 4.49 4.10 1ja0A1 SER 482 HB2 -0.33 -0.03 0.03 -0.04 3.95 3.58 1ja0A1 SER 482 HB3 -0.22 0.71 -0.03 -0.04 3.93 4.35 1ja0A1 GLY 483 H -0.06 -0.15 -0.34 -0.55 8.43 7.34 1ja0A1 GLY 483 HA2 -0.04 -0.01 0.25 -0.51 4.01 3.71 1ja0A1 GLY 483 HA3 -0.06 0.23 0.62 -0.51 4.01 4.29 1ja0A1 ARG 484 H -0.10 0.06 -0.40 -0.55 8.46 7.47 1ja0A1 ARG 484 HA -0.05 0.21 0.75 -0.75 4.34 4.50 1ja0A1 ARG 484 HB2 -0.12 0.00 -0.02 -0.04 1.90 1.72 1ja0A1 ARG 484 HB3 -0.03 0.03 0.00 -0.04 1.80 1.76 1ja0A1 ARG 484 HG2 -0.02 -0.00 0.01 -0.04 1.67 1.62 1ja0A1 ARG 484 HG3 -0.05 0.05 -0.15 -0.04 1.67 1.48 1ja0A1 ARG 484 HD2 -0.03 -0.06 -0.04 -0.04 3.22 3.04 1ja0A1 ARG 484 HD3 -0.02 0.04 -0.05 -0.04 3.22 3.14 1ja0A1 VAL 485 H -0.05 0.19 0.15 -0.55 8.24 7.98 1ja0A1 VAL 485 HA -0.12 0.23 1.12 -0.75 4.13 4.61 1ja0A1 VAL 485 HB -0.05 -0.04 0.16 -0.04 2.12 2.14 1ja0A1 VAL 485 HG13 -0.09 0.00 -0.18 -0.04 0.97 0.66 1ja0A1 VAL 485 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1ja0A1 ASN 486 H -0.46 0.43 0.28 -0.55 8.53 8.23 1ja0A1 ASN 486 HA -0.15 0.11 0.70 -0.75 4.76 4.66 1ja0A1 ASN 486 HB2 -1.47 -0.04 0.08 -0.04 2.88 1.41 1ja0A1 ASN 486 HB3 -0.38 -0.01 -0.02 -0.04 2.79 2.33 1ja0A1 ASN 486 HD21 -0.01 0.43 0.13 -0.04 7.03 7.54 1ja0A1 ASN 486 HD22 0.13 -0.09 0.02 -0.04 7.74 7.76 1ja0A1 LYS 487 H -0.10 0.20 0.20 -0.55 8.42 8.17 1ja0A1 LYS 487 HA -0.07 0.24 1.08 -0.75 4.32 4.82 1ja0A1 LYS 487 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 1ja0A1 LYS 487 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 1ja0A1 LYS 487 HG2 -0.07 0.05 -0.19 -0.04 1.46 1.20 1ja0A1 LYS 487 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1ja0A1 LYS 487 HD2 -0.07 0.11 -0.04 -0.04 1.69 1.65 1ja0A1 LYS 487 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 1ja0A1 LYS 487 HE2 -0.02 -0.01 0.08 -0.04 2.99 3.01 1ja0A1 LYS 487 HE3 -0.02 0.00 0.01 -0.04 2.99 2.93 1ja0A1 GLY 488 H 0.03 0.77 0.28 -0.55 8.43 8.97 1ja0A1 GLY 488 HA2 0.06 0.05 0.50 -0.51 4.01 4.11 1ja0A1 GLY 488 HA3 0.08 -0.09 0.43 -0.51 4.01 3.91 1ja0A1 VAL 489 H 0.03 0.16 0.23 -0.55 8.24 8.10 1ja0A1 VAL 489 HA -0.00 0.12 0.31 -0.75 4.13 3.81 1ja0A1 VAL 489 HB -0.01 -0.10 0.18 -0.04 2.12 2.15 1ja0A1 VAL 489 HG13 -0.11 0.05 -0.23 -0.04 0.97 0.63 1ja0A1 VAL 489 HG23 -0.03 0.01 0.11 -0.04 0.95 1.00 1ja0A1 ALA 490 H 0.06 0.07 0.00 -0.55 8.40 7.99 1ja0A1 ALA 490 HA 0.14 0.17 0.41 -0.75 4.34 4.32 1ja0A1 ALA 490 HB3 0.18 0.03 0.05 -0.04 1.41 1.63 1ja0A1 THR 491 H 0.14 0.02 -0.14 -0.55 8.28 7.75 1ja0A1 THR 491 HA 0.07 0.11 0.40 -0.75 4.39 4.21 1ja0A1 THR 491 HB 0.08 0.02 -0.00 -0.04 4.32 4.38 1ja0A1 THR 491 HG23 0.13 0.06 -0.04 -0.04 1.22 1.33 1ja0A1 SER 492 H 0.09 0.55 -0.04 -0.55 8.46 8.51 1ja0A1 SER 492 HA 0.03 0.00 0.35 -0.75 4.49 4.12 1ja0A1 SER 492 HB2 0.07 0.14 0.01 -0.04 3.95 4.13 1ja0A1 SER 492 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.89 1ja0A1 TRP 493 H 0.27 0.26 -0.49 -0.55 7.97 7.46 1ja0A1 TRP 493 HA -0.04 0.05 0.44 -0.75 4.62 4.31 1ja0A1 TRP 493 HB2 -0.03 0.18 0.19 -0.04 3.23 3.52 1ja0A1 TRP 493 HB3 -0.02 0.12 0.23 -0.04 3.23 3.51 1ja0A1 TRP 493 HD1 -0.06 0.05 0.08 -0.04 7.22 7.25 1ja0A1 TRP 493 HE1 -0.01 0.04 0.02 -0.04 10.20 10.21 1ja0A1 TRP 493 HE3 -0.02 0.00 -0.05 -0.04 7.59 7.48 1ja0A1 TRP 493 HZ2 0.05 0.05 0.06 -0.04 7.44 7.56 1ja0A1 TRP 493 HZ3 -0.02 -0.09 -0.16 -0.04 7.13 6.82 1ja0A1 TRP 493 HH2 0.02 -0.02 0.11 -0.04 7.19 7.26 1ja0A1 LEU 494 H 0.18 0.55 0.06 -0.55 8.37 8.62 1ja0A1 LEU 494 HA -0.42 0.07 0.38 -0.75 4.35 3.63 1ja0A1 LEU 494 HB2 -0.04 -0.03 0.11 -0.04 1.64 1.63 1ja0A1 LEU 494 HB3 -0.15 -0.03 -0.08 -0.04 1.64 1.34 1ja0A1 LEU 494 HG 0.22 0.16 -0.02 -0.04 1.64 1.97 1ja0A1 LEU 494 HD13 -0.31 -0.05 -0.18 -0.04 0.93 0.34 1ja0A1 LEU 494 HD23 -0.10 0.00 -0.11 -0.04 0.89 0.64 1ja0A1 ARG 495 H -0.02 0.68 -0.17 -0.55 8.46 8.40 1ja0A1 ARG 495 HA -0.02 -0.02 0.25 -0.75 4.34 3.80 1ja0A1 ARG 495 HB2 0.04 -0.10 0.02 -0.04 1.90 1.82 1ja0A1 ARG 495 HB3 -0.02 0.13 0.04 -0.04 1.80 1.91 1ja0A1 ARG 495 HG2 -0.10 0.08 -0.18 -0.04 1.67 1.42 1ja0A1 ARG 495 HG3 0.00 -0.06 -0.02 -0.04 1.67 1.54 1ja0A1 ARG 495 HD2 -0.07 -0.11 -0.07 -0.04 3.22 2.93 1ja0A1 ARG 495 HD3 -0.13 0.03 -0.07 -0.04 3.22 3.01 1ja0A1 ALA 496 H -0.12 0.28 -0.54 -0.55 8.40 7.48 1ja0A1 ALA 496 HA -0.09 0.04 0.52 -0.75 4.34 4.05 1ja0A1 ALA 496 HB3 -0.09 -0.00 0.09 -0.04 1.41 1.36 1ja0A1 LYS 497 H -0.25 0.39 -0.36 -0.55 8.42 7.64 1ja0A1 LYS 497 HA -0.24 -0.03 0.47 -0.75 4.32 3.77 1ja0A1 LYS 497 HB2 -0.27 0.13 0.12 -0.04 1.87 1.80 1ja0A1 LYS 497 HB3 -0.25 -0.05 -0.10 -0.04 1.79 1.35 1ja0A1 LYS 497 HG2 -0.73 0.17 0.07 -0.04 1.46 0.93 1ja0A1 LYS 497 HG3 -0.62 -0.11 -0.07 -0.04 1.46 0.61 1ja0A1 LYS 497 HD2 -0.39 -0.06 -0.15 -0.04 1.69 1.05 1ja0A1 LYS 497 HD3 -0.41 -0.00 -0.02 -0.04 1.68 1.20 1ja0A1 LYS 497 HE2 -1.71 -0.01 -0.07 -0.04 2.99 1.15 1ja0A1 LYS 497 HE3 -1.31 0.00 -0.09 -0.04 2.99 1.55 1ja0A1 GLU 498 H -0.12 0.17 0.19 -0.55 8.60 8.29 1ja0A1 GLU 498 HA -0.08 0.19 0.89 -0.75 4.29 4.54 1ja0A1 GLU 498 HB2 -0.05 -0.07 0.00 -0.04 2.09 1.92 1ja0A1 GLU 498 HB3 -0.06 0.05 -0.05 -0.04 1.99 1.89 1ja0A1 GLU 498 HG2 -0.08 0.11 0.16 -0.04 2.34 2.49 1ja0A1 GLU 498 HG3 -0.06 0.01 0.18 -0.04 2.34 2.42 1ja0A1 PRO 499 HA -0.06 0.21 0.31 -0.51 4.44 4.40 1ja0A1 PRO 499 HB2 -0.03 -0.08 0.09 -0.04 2.28 2.22 1ja0A1 PRO 499 HB3 -0.03 0.21 0.07 -0.04 2.02 2.23 1ja0A1 PRO 499 HG2 -0.04 -0.14 -0.08 -0.04 2.03 1.72 1ja0A1 PRO 499 HG3 -0.06 0.06 -0.39 -0.04 2.03 1.60 1ja0A1 PRO 499 HD2 -0.04 0.05 0.12 -0.04 3.68 3.77 1ja0A1 PRO 499 HD3 -0.07 0.24 0.07 -0.04 3.65 3.85 1ja0A1 ALA 507 HA -0.12 -0.07 0.28 -0.75 4.34 3.68 1ja0A1 ALA 507 HB3 -0.11 0.04 0.10 -0.04 1.41 1.40 1ja0A1 LEU 508 H -0.10 0.14 0.12 -0.55 8.37 7.98 1ja0A1 LEU 508 HA -0.12 0.30 0.98 -0.75 4.35 4.75 1ja0A1 LEU 508 HB2 -0.08 -0.05 -0.00 -0.04 1.64 1.47 1ja0A1 LEU 508 HB3 -0.16 -0.05 -0.24 -0.04 1.64 1.15 1ja0A1 LEU 508 HG -0.09 0.02 -0.33 -0.04 1.64 1.20 1ja0A1 LEU 508 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1ja0A1 LEU 508 HD23 -0.15 0.04 -0.34 -0.04 0.89 0.40 1ja0A1 VAL 509 H -0.10 0.92 0.21 -0.55 8.24 8.73 1ja0A1 VAL 509 HA 0.19 0.26 0.97 -0.75 4.13 4.80 1ja0A1 VAL 509 HB -0.03 -0.05 0.03 -0.04 2.12 2.04 1ja0A1 VAL 509 HG13 0.28 -0.00 -0.24 -0.04 0.97 0.96 1ja0A1 VAL 509 HG23 -0.34 -0.00 -0.27 -0.04 0.95 0.30 1ja0A1 PRO 510 HA -0.06 0.05 0.19 -0.51 4.44 4.11 1ja0A1 PRO 510 HB2 0.31 -0.05 0.15 -0.04 2.28 2.65 1ja0A1 PRO 510 HB3 -0.08 0.01 -0.02 -0.04 2.02 1.89 1ja0A1 PRO 510 HG2 0.17 0.13 0.07 -0.04 2.03 2.36 1ja0A1 PRO 510 HG3 -0.25 0.00 -0.03 -0.04 2.03 1.72 1ja0A1 PRO 510 HD2 0.58 0.19 0.24 -0.04 3.68 4.66 1ja0A1 PRO 510 HD3 0.38 0.25 0.13 -0.04 3.65 4.37 1ja0A1 MET 511 H 0.12 0.48 0.33 -0.55 8.47 8.85 1ja0A1 MET 511 HA 0.12 0.29 0.98 -0.75 4.52 5.16 1ja0A1 MET 511 HB2 0.01 -0.20 0.19 -0.04 2.15 2.11 1ja0A1 MET 511 HB3 0.05 -0.02 -0.14 -0.04 2.03 1.88 1ja0A1 MET 511 HG2 0.06 -0.09 -0.05 -0.04 2.63 2.51 1ja0A1 MET 511 HG3 0.09 0.28 0.17 -0.04 2.56 3.06 1ja0A1 MET 511 HE3 0.05 -0.03 -0.14 -0.04 2.10 1.94 1ja0A1 PHE 512 H -0.07 0.31 0.28 -0.55 8.34 8.31 1ja0A1 PHE 512 HA 0.13 0.05 0.32 -0.75 4.62 4.36 1ja0A1 PHE 512 HB2 0.16 -0.00 -0.01 -0.04 3.15 3.26 1ja0A1 PHE 512 HB3 0.19 0.36 0.05 -0.04 3.06 3.62 1ja0A1 PHE 512 HD2 0.12 0.17 -0.47 -0.04 7.28 7.05 1ja0A1 PHE 512 HE2 -0.12 0.02 -0.19 -0.04 7.38 7.04 1ja0A1 PHE 512 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 1ja0A1 VAL 513 H 0.30 0.22 0.18 -0.55 8.24 8.39 1ja0A1 VAL 513 HA 0.03 0.20 1.15 -0.75 4.13 4.76 1ja0A1 VAL 513 HB 0.16 0.03 0.13 -0.04 2.12 2.40 1ja0A1 VAL 513 HG13 0.11 0.04 -0.10 -0.04 0.97 0.98 1ja0A1 VAL 513 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.81 1ja0A1 ARG 514 H 0.13 0.64 0.29 -0.55 8.46 8.96 1ja0A1 ARG 514 HA 0.22 0.14 0.94 -0.75 4.34 4.88 1ja0A1 ARG 514 HB2 0.36 -0.01 -0.05 -0.04 1.90 2.16 1ja0A1 ARG 514 HB3 0.23 -0.09 0.10 -0.04 1.80 2.00 1ja0A1 ARG 514 HG2 0.08 0.22 -0.11 -0.04 1.67 1.82 1ja0A1 ARG 514 HG3 0.17 -0.01 0.05 -0.04 1.67 1.84 1ja0A1 ARG 514 HD2 -0.08 -0.06 0.00 -0.04 3.22 3.04 1ja0A1 ARG 514 HD3 -0.07 -0.02 -0.04 -0.04 3.22 3.05 1ja0A1 LYS 515 H 0.10 0.15 0.16 -0.55 8.42 8.27 1ja0A1 LYS 515 HA 0.05 0.01 0.50 -0.75 4.32 4.12 1ja0A1 LYS 515 HB2 0.07 0.01 0.17 -0.04 1.87 2.08 1ja0A1 LYS 515 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 1ja0A1 LYS 515 HG2 0.04 0.15 -0.01 -0.04 1.46 1.61 1ja0A1 LYS 515 HG3 0.05 -0.04 0.08 -0.04 1.46 1.52 1ja0A1 LYS 515 HD2 0.05 -0.00 0.03 -0.04 1.69 1.73 1ja0A1 LYS 515 HD3 0.04 -0.03 0.01 -0.04 1.68 1.67 1ja0A1 LYS 515 HE2 0.05 0.05 -0.01 -0.04 2.99 3.04 1ja0A1 LYS 515 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 1ja0A1 SER 516 H -0.01 0.15 0.22 -0.55 8.46 8.27 1ja0A1 SER 516 HA -0.04 0.17 0.97 -0.75 4.49 4.83 1ja0A1 SER 516 HB2 -0.23 -0.16 0.22 -0.04 3.95 3.75 1ja0A1 SER 516 HB3 -0.52 -0.04 0.13 -0.04 3.93 3.46 1ja0A1 GLN 517 H 0.08 0.04 0.20 -0.55 8.47 8.25 1ja0A1 GLN 517 HA 0.08 0.23 0.71 -0.75 4.36 4.63 1ja0A1 GLN 517 HB2 0.10 -0.11 0.13 -0.04 2.15 2.23 1ja0A1 GLN 517 HB3 0.14 0.02 0.02 -0.04 2.02 2.15 1ja0A1 GLN 517 HG2 0.07 -0.03 0.06 -0.04 2.40 2.45 1ja0A1 GLN 517 HG3 0.07 0.09 0.11 -0.04 2.39 2.62 1ja0A1 GLN 517 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 1ja0A1 GLN 517 HE22 0.04 0.04 0.01 -0.04 7.69 7.75 1ja0A1 PHE 518 H 0.25 -0.07 0.04 -0.55 8.34 8.01 1ja0A1 PHE 518 HA 0.22 0.04 0.43 -0.75 4.62 4.56 1ja0A1 PHE 518 HB2 0.06 -0.10 0.18 -0.04 3.15 3.25 1ja0A1 PHE 518 HB3 0.10 0.07 0.15 -0.04 3.06 3.34 1ja0A1 PHE 518 HD2 0.05 -0.00 -0.12 -0.04 7.28 7.17 1ja0A1 PHE 518 HE2 -0.21 -0.03 -0.41 -0.04 7.38 6.69 1ja0A1 PHE 518 HZ 0.37 -0.07 -0.36 -0.04 7.32 7.22 1ja0A1 ARG 519 H 0.09 0.23 0.20 -0.55 8.46 8.43 1ja0A1 ARG 519 HA -0.04 0.11 0.78 -0.75 4.34 4.44 1ja0A1 ARG 519 HB2 -0.09 0.03 -0.01 -0.04 1.90 1.79 1ja0A1 ARG 519 HB3 -0.19 0.05 -0.02 -0.04 1.80 1.60 1ja0A1 ARG 519 HG2 0.06 -0.10 -1.19 -0.04 1.67 0.40 1ja0A1 ARG 519 HG3 -0.01 -0.04 -0.17 -0.04 1.67 1.42 1ja0A1 ARG 519 HD2 -0.03 -0.08 -0.05 -0.04 3.22 3.02 1ja0A1 ARG 519 HD3 -0.01 0.09 0.10 -0.04 3.22 3.36 1ja0A1 LEU 520 H -0.51 0.05 0.06 -0.55 8.37 7.43 1ja0A1 LEU 520 HA -0.68 0.04 0.34 -0.75 4.35 3.30 1ja0A1 LEU 520 HB2 -0.61 -0.13 0.10 -0.04 1.64 0.96 1ja0A1 LEU 520 HB3 -0.35 0.18 -0.06 -0.04 1.64 1.37 1ja0A1 LEU 520 HG -0.32 0.14 0.02 -0.04 1.64 1.44 1ja0A1 LEU 520 HD13 -1.04 -0.01 -0.03 -0.04 0.93 -0.20 1ja0A1 LEU 520 HD23 -0.39 -0.01 0.02 -0.04 0.89 0.47 1ja0A1 PRO 521 HA -0.23 0.13 0.70 -0.51 4.44 4.54 1ja0A1 PRO 521 HB2 -0.31 -0.01 0.02 -0.04 2.28 1.93 1ja0A1 PRO 521 HB3 -0.86 0.09 0.09 -0.04 2.02 1.30 1ja0A1 PRO 521 HG2 -0.18 0.09 -0.00 -0.04 2.03 1.89 1ja0A1 PRO 521 HG3 -0.27 0.10 -0.05 -0.04 2.03 1.76 1ja0A1 PRO 521 HD2 -0.19 0.02 0.15 -0.04 3.68 3.62 1ja0A1 PRO 521 HD3 0.14 0.14 0.03 -0.04 3.65 3.91 1ja0A1 PHE 522 H -0.19 0.13 0.12 -0.55 8.34 7.84 1ja0A1 PHE 522 HA -0.03 0.06 0.33 -0.75 4.62 4.23 1ja0A1 PHE 522 HB2 -0.01 -0.04 0.15 -0.04 3.15 3.21 1ja0A1 PHE 522 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.01 1ja0A1 PHE 522 HD2 0.01 0.00 0.05 -0.04 7.28 7.30 1ja0A1 PHE 522 HE2 0.02 0.00 0.01 -0.04 7.38 7.37 1ja0A1 PHE 522 HZ 0.02 -0.01 0.00 -0.04 7.32 7.29 1ja0A1 LYS 523 H 0.09 0.09 -0.02 -0.55 8.42 8.03 1ja0A1 LYS 523 HA 0.03 0.09 0.69 -0.75 4.32 4.37 1ja0A1 LYS 523 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.84 1ja0A1 LYS 523 HB3 0.02 0.03 0.10 -0.04 1.79 1.91 1ja0A1 LYS 523 HG2 0.03 -0.06 0.15 -0.04 1.46 1.54 1ja0A1 LYS 523 HG3 -0.04 -0.01 0.12 -0.04 1.46 1.49 1ja0A1 LYS 523 HD2 0.01 -0.02 0.04 -0.04 1.69 1.69 1ja0A1 LYS 523 HD3 0.00 0.07 0.05 -0.04 1.68 1.76 1ja0A1 LYS 523 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 1ja0A1 LYS 523 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1ja0A1 SER 524 H 0.00 0.16 0.22 -0.55 8.46 8.29 1ja0A1 SER 524 HA -0.04 0.11 0.32 -0.75 4.49 4.13 1ja0A1 SER 524 HB2 -0.02 0.02 0.06 -0.04 3.95 3.98 1ja0A1 SER 524 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 1ja0A1 THR 525 H -0.03 -0.08 -0.60 -0.55 8.28 7.03 1ja0A1 THR 525 HA -0.03 0.07 0.80 -0.75 4.39 4.48 1ja0A1 THR 525 HB -0.02 -0.01 0.05 -0.04 4.32 4.30 1ja0A1 THR 525 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1ja0A1 THR 526 H -0.07 0.42 -0.08 -0.55 8.28 7.99 1ja0A1 THR 526 HA -0.07 0.16 0.52 -0.75 4.39 4.25 1ja0A1 THR 526 HB -0.22 -0.05 0.09 -0.04 4.32 4.10 1ja0A1 THR 526 HG23 -0.28 0.07 0.07 -0.04 1.22 1.04 1ja0A1 PRO 527 HA -0.01 0.30 0.61 -0.51 4.44 4.83 1ja0A1 PRO 527 HB2 -0.03 -0.07 0.04 -0.04 2.28 2.18 1ja0A1 PRO 527 HB3 -0.01 -0.08 0.09 -0.04 2.02 1.99 1ja0A1 PRO 527 HG2 -0.04 -0.00 0.11 -0.04 2.03 2.06 1ja0A1 PRO 527 HG3 -0.02 -0.05 0.14 -0.04 2.03 2.06 1ja0A1 PRO 527 HD2 -0.06 0.19 -0.08 -0.04 3.68 3.70 1ja0A1 PRO 527 HD3 -0.05 0.18 0.30 -0.04 3.65 4.05 1ja0A1 VAL 528 H 0.02 0.53 0.32 -0.55 8.24 8.57 1ja0A1 VAL 528 HA 0.13 0.27 1.09 -0.75 4.13 4.87 1ja0A1 VAL 528 HB 0.18 -0.06 -0.03 -0.04 2.12 2.17 1ja0A1 VAL 528 HG13 0.00 0.06 -0.13 -0.04 0.97 0.86 1ja0A1 VAL 528 HG23 0.02 0.00 0.08 -0.04 0.95 1.01 1ja0A1 ILE 529 H 0.12 0.79 0.34 -0.55 8.25 8.95 1ja0A1 ILE 529 HA 0.10 0.10 0.90 -0.75 4.18 4.53 1ja0A1 ILE 529 HB -0.00 -0.01 0.17 -0.04 1.89 2.01 1ja0A1 ILE 529 HG12 0.09 -0.01 -0.21 -0.04 1.49 1.32 1ja0A1 ILE 529 HG13 0.03 0.09 -0.36 -0.04 1.21 0.93 1ja0A1 ILE 529 HG23 0.16 -0.03 -0.17 -0.04 0.93 0.85 1ja0A1 ILE 529 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.72 1ja0A1 MET 530 H 0.01 0.70 0.25 -0.55 8.47 8.88 1ja0A1 MET 530 HA -0.33 0.25 1.07 -0.75 4.52 4.75 1ja0A1 MET 530 HB2 -0.44 -0.07 0.22 -0.04 2.15 1.82 1ja0A1 MET 530 HB3 -1.94 -0.06 -0.03 -0.04 2.03 -0.04 1ja0A1 MET 530 HG2 -0.20 0.03 -0.26 -0.04 2.63 2.16 1ja0A1 MET 530 HG3 -0.10 0.12 -0.21 -0.04 2.56 2.32 1ja0A1 MET 530 HE3 -0.06 0.03 -0.21 -0.04 2.10 1.82 1ja0A1 VAL 531 H -0.05 0.89 0.33 -0.55 8.24 8.85 1ja0A1 VAL 531 HA 0.10 0.19 1.04 -0.75 4.13 4.71 1ja0A1 VAL 531 HB 0.09 -0.05 0.28 -0.04 2.12 2.40 1ja0A1 VAL 531 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1ja0A1 VAL 531 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.81 1ja0A1 GLY 532 H 0.19 0.38 0.06 -0.55 8.43 8.51 1ja0A1 GLY 532 HA2 0.28 0.43 1.05 -0.51 4.01 5.26 1ja0A1 GLY 532 HA3 0.53 0.08 0.10 -0.51 4.01 4.21 1ja0A1 PRO 533 HA -0.04 -0.13 0.67 -0.51 4.44 4.42 1ja0A1 PRO 533 HB2 -0.06 -0.07 0.09 -0.04 2.28 2.20 1ja0A1 PRO 533 HB3 -0.11 -0.01 0.13 -0.04 2.02 1.99 1ja0A1 PRO 533 HG2 -0.06 -0.05 0.07 -0.04 2.03 1.94 1ja0A1 PRO 533 HG3 -0.02 0.05 0.03 -0.04 2.03 2.04 1ja0A1 PRO 533 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 1ja0A1 PRO 533 HD3 0.09 0.23 -0.19 -0.04 3.65 3.73 1ja0A1 GLY 534 H -0.12 0.66 0.47 -0.55 8.43 8.89 1ja0A1 GLY 534 HA2 0.13 0.08 0.50 -0.51 4.01 4.21 1ja0A1 GLY 534 HA3 0.05 -0.05 0.51 -0.51 4.01 4.01 1ja0A1 THR 535 H 0.07 0.13 0.22 -0.55 8.28 8.15 1ja0A1 THR 535 HA 0.11 0.10 0.38 -0.75 4.39 4.22 1ja0A1 THR 535 HB 0.06 0.13 0.17 -0.04 4.32 4.65 1ja0A1 THR 535 HG23 0.05 -0.02 0.01 -0.04 1.22 1.21 1ja0A1 GLY 536 H 0.08 0.38 -0.61 -0.55 8.43 7.73 1ja0A1 GLY 536 HA2 -0.05 -0.01 0.27 -0.51 4.01 3.71 1ja0A1 GLY 536 HA3 0.04 0.21 0.14 -0.51 4.01 3.89 1ja0A1 ILE 537 H 0.12 0.16 -0.85 -0.55 8.25 7.14 1ja0A1 ILE 537 HA 0.26 0.09 0.54 -0.75 4.18 4.32 1ja0A1 ILE 537 HB 0.17 0.18 0.06 -0.04 1.89 2.25 1ja0A1 ILE 537 HG12 0.09 -0.09 -0.00 -0.04 1.49 1.44 1ja0A1 ILE 537 HG13 0.16 -0.00 -0.02 -0.04 1.21 1.31 1ja0A1 ILE 537 HG23 0.15 -0.02 -0.20 -0.04 0.93 0.82 1ja0A1 ILE 537 HD13 -0.19 -0.01 -0.11 -0.04 0.88 0.53 1ja0A1 ALA 538 H -0.01 0.50 -0.19 -0.55 8.40 8.16 1ja0A1 ALA 538 HA 0.06 -0.04 0.33 -0.75 4.34 3.93 1ja0A1 ALA 538 HB3 -0.01 0.08 0.19 -0.04 1.41 1.63 1ja0A1 PRO 539 HA -0.10 0.24 0.42 -0.51 4.44 4.49 1ja0A1 PRO 539 HB2 -0.44 0.02 -0.08 -0.04 2.28 1.74 1ja0A1 PRO 539 HB3 -0.22 0.06 0.06 -0.04 2.02 1.87 1ja0A1 PRO 539 HG2 -1.38 0.01 -0.09 -0.04 2.03 0.53 1ja0A1 PRO 539 HG3 -0.76 0.05 -0.01 -0.04 2.03 1.26 1ja0A1 PRO 539 HD2 -0.37 0.11 -0.30 -0.04 3.68 3.07 1ja0A1 PRO 539 HD3 -0.26 0.07 0.09 -0.04 3.65 3.51 1ja0A1 PHE 540 H -0.58 0.21 -0.46 -0.55 8.34 6.96 1ja0A1 PHE 540 HA -0.35 -0.01 0.30 -0.75 4.62 3.81 1ja0A1 PHE 540 HB2 -0.07 0.11 0.01 -0.04 3.15 3.17 1ja0A1 PHE 540 HB3 -0.07 -0.02 -0.02 -0.04 3.06 2.91 1ja0A1 PHE 540 HD2 -0.41 -0.02 -0.13 -0.04 7.28 6.68 1ja0A1 PHE 540 HE2 -0.03 0.04 -0.35 -0.04 7.38 7.00 1ja0A1 PHE 540 HZ 0.33 -0.06 -0.57 -0.04 7.32 6.98 1ja0A1 MET 541 H -0.02 0.59 -0.30 -0.55 8.47 8.20 1ja0A1 MET 541 HA -0.04 -0.02 0.39 -0.75 4.52 4.10 1ja0A1 MET 541 HB2 -0.09 0.24 0.18 -0.04 2.15 2.43 1ja0A1 MET 541 HB3 -0.18 -0.03 0.04 -0.04 2.03 1.83 1ja0A1 MET 541 HG2 -0.09 0.15 -0.07 -0.04 2.63 2.57 1ja0A1 MET 541 HG3 -0.87 -0.09 -0.05 -0.04 2.56 1.51 1ja0A1 MET 541 HE3 -0.34 -0.02 -0.03 -0.04 2.10 1.66 1ja0A1 GLY 542 H 0.04 0.38 -0.33 -0.55 8.43 7.97 1ja0A1 GLY 542 HA2 0.07 -0.08 0.15 -0.51 4.01 3.63 1ja0A1 GLY 542 HA3 0.13 0.12 -0.01 -0.51 4.01 3.74 1ja0A1 PHE 543 H 0.38 0.47 -0.10 -0.55 8.34 8.53 1ja0A1 PHE 543 HA -0.05 0.00 0.30 -0.75 4.62 4.11 1ja0A1 PHE 543 HB2 0.10 0.03 0.10 -0.04 3.15 3.34 1ja0A1 PHE 543 HB3 -0.06 0.05 -0.13 -0.04 3.06 2.88 1ja0A1 PHE 543 HD2 -0.15 -0.02 -0.15 -0.04 7.28 6.92 1ja0A1 PHE 543 HE2 -0.89 0.04 -0.37 -0.04 7.38 6.12 1ja0A1 PHE 543 HZ -0.42 -0.01 -0.45 -0.04 7.32 6.40 1ja0A1 ILE 544 H 0.06 0.64 -0.21 -0.55 8.25 8.18 1ja0A1 ILE 544 HA -0.14 0.10 0.44 -0.75 4.18 3.82 1ja0A1 ILE 544 HB -0.34 0.06 0.08 -0.04 1.89 1.64 1ja0A1 ILE 544 HG12 -0.10 0.03 -0.09 -0.04 1.49 1.29 1ja0A1 ILE 544 HG13 0.00 0.06 0.02 -0.04 1.21 1.25 1ja0A1 ILE 544 HG23 -1.03 0.00 -0.21 -0.04 0.93 -0.35 1ja0A1 ILE 544 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.62 1ja0A1 GLN 545 H -0.12 0.57 -0.15 -0.55 8.47 8.23 1ja0A1 GLN 545 HA 0.07 0.00 0.34 -0.75 4.36 4.02 1ja0A1 GLN 545 HB2 0.05 0.15 0.24 -0.04 2.15 2.56 1ja0A1 GLN 545 HB3 0.09 -0.13 -0.02 -0.04 2.02 1.91 1ja0A1 GLN 545 HG2 0.30 -0.03 0.04 -0.04 2.40 2.67 1ja0A1 GLN 545 HG3 0.32 0.02 0.07 -0.04 2.39 2.76 1ja0A1 GLN 545 HE21 0.10 0.03 0.02 -0.04 6.97 7.07 1ja0A1 GLN 545 HE22 0.15 -0.04 -0.01 -0.04 7.69 7.75 1ja0A1 GLU 546 H -0.01 0.47 -0.52 -0.55 8.60 8.00 1ja0A1 GLU 546 HA 0.03 -0.01 0.50 -0.75 4.29 4.05 1ja0A1 GLU 546 HB2 -0.07 -0.11 0.10 -0.04 2.09 1.97 1ja0A1 GLU 546 HB3 -0.06 0.21 0.14 -0.04 1.99 2.24 1ja0A1 GLU 546 HG2 -0.01 0.11 -0.11 -0.04 2.34 2.28 1ja0A1 GLU 546 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.30 1ja0A1 ARG 547 H -0.02 0.56 0.10 -0.55 8.46 8.55 1ja0A1 ARG 547 HA 0.04 0.03 0.50 -0.75 4.34 4.16 1ja0A1 ARG 547 HB2 -0.05 0.01 0.19 -0.04 1.90 2.01 1ja0A1 ARG 547 HB3 -0.01 0.08 0.04 -0.04 1.80 1.86 1ja0A1 ARG 547 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.56 1ja0A1 ARG 547 HG3 -0.06 0.07 0.04 -0.04 1.67 1.67 1ja0A1 ARG 547 HD2 -0.04 -0.10 -0.01 -0.04 3.22 3.03 1ja0A1 ARG 547 HD3 -0.02 0.08 -0.01 -0.04 3.22 3.23 1ja0A1 ALA 548 H -0.00 0.78 -0.12 -0.55 8.40 8.51 1ja0A1 ALA 548 HA 0.09 0.05 0.37 -0.75 4.34 4.09 1ja0A1 ALA 548 HB3 0.18 0.02 0.03 -0.04 1.41 1.60 1ja0A1 TRP 549 H 0.28 0.22 -0.63 -0.55 7.97 7.29 1ja0A1 TRP 549 HA 0.02 0.00 0.46 -0.75 4.62 4.34 1ja0A1 TRP 549 HB2 0.01 0.06 0.14 -0.04 3.23 3.40 1ja0A1 TRP 549 HB3 -0.02 0.27 0.23 -0.04 3.23 3.67 1ja0A1 TRP 549 HD1 -0.00 -0.02 -0.03 -0.04 7.22 7.13 1ja0A1 TRP 549 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 1ja0A1 TRP 549 HE3 -0.03 0.08 -0.06 -0.04 7.59 7.54 1ja0A1 TRP 549 HZ2 -0.02 0.01 0.01 -0.04 7.44 7.40 1ja0A1 TRP 549 HZ3 -0.03 -0.00 -0.01 -0.04 7.13 7.04 1ja0A1 TRP 549 HH2 -0.03 -0.01 0.00 -0.04 7.19 7.11 1ja0A1 LEU 550 H 0.24 0.56 0.09 -0.55 8.37 8.72 1ja0A1 LEU 550 HA -0.19 -0.03 0.35 -0.75 4.35 3.73 1ja0A1 LEU 550 HB2 0.04 0.13 0.08 -0.04 1.64 1.85 1ja0A1 LEU 550 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.57 1ja0A1 LEU 550 HG 0.26 0.11 0.05 -0.04 1.64 2.02 1ja0A1 LEU 550 HD13 0.03 -0.01 0.00 -0.04 0.93 0.90 1ja0A1 LEU 550 HD23 0.17 -0.03 0.02 -0.04 0.89 1.01 1ja0A1 ARG 551 H -0.01 0.20 -0.93 -0.55 8.46 7.17 1ja0A1 ARG 551 HA -0.06 0.31 0.75 -0.75 4.34 4.58 1ja0A1 ARG 551 HB2 0.02 0.11 0.10 -0.04 1.90 2.09 1ja0A1 ARG 551 HB3 -0.01 -0.05 -0.04 -0.04 1.80 1.67 1ja0A1 ARG 551 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.60 1ja0A1 ARG 551 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.41 1ja0A1 ARG 551 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 1ja0A1 ARG 551 HD3 0.03 -0.06 -0.08 -0.04 3.22 3.07 1ja0A1 GLU 552 H -0.04 0.50 0.19 -0.55 8.60 8.70 1ja0A1 GLU 552 HA -0.05 0.01 0.45 -0.75 4.29 3.94 1ja0A1 GLU 552 HB2 -0.10 0.03 0.14 -0.04 2.09 2.13 1ja0A1 GLU 552 HB3 -0.03 -0.08 0.11 -0.04 1.99 1.95 1ja0A1 GLU 552 HG2 0.04 -0.07 0.07 -0.04 2.34 2.34 1ja0A1 GLU 552 HG3 0.06 0.56 0.21 -0.04 2.34 3.13 1ja0A1 GLN 553 H -0.32 0.41 -0.49 -0.55 8.47 7.53 1ja0A1 GLN 553 HA -0.33 0.09 0.56 -0.75 4.36 3.92 1ja0A1 GLN 553 HB2 -1.12 0.25 0.04 -0.04 2.15 1.27 1ja0A1 GLN 553 HB3 -0.58 -0.07 -0.00 -0.04 2.02 1.33 1ja0A1 GLN 553 HG2 -1.11 -0.06 0.01 -0.04 2.40 1.20 1ja0A1 GLN 553 HG3 -0.45 -0.02 0.13 -0.04 2.39 2.01 1ja0A1 GLN 553 HE21 -0.10 -0.02 -0.00 -0.04 6.97 6.81 1ja0A1 GLN 553 HE22 -0.22 -0.03 0.02 -0.04 7.69 7.41 1ja0A1 GLY 554 H -0.14 0.54 -0.51 -0.55 8.43 7.77 1ja0A1 GLY 554 HA2 -0.08 0.00 0.32 -0.51 4.01 3.74 1ja0A1 GLY 554 HA3 -0.10 0.02 0.51 -0.51 4.01 3.93 1ja0A1 LYS 555 H -0.16 0.05 -0.54 -0.55 8.42 7.22 1ja0A1 LYS 555 HA -0.07 -0.04 0.46 -0.75 4.32 3.91 1ja0A1 LYS 555 HB2 -0.10 0.44 0.17 -0.04 1.87 2.33 1ja0A1 LYS 555 HB3 -0.05 -0.10 0.07 -0.04 1.79 1.67 1ja0A1 LYS 555 HG2 -0.09 -0.04 0.03 -0.04 1.46 1.32 1ja0A1 LYS 555 HG3 -0.18 0.03 0.01 -0.04 1.46 1.27 1ja0A1 LYS 555 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.60 1ja0A1 LYS 555 HD3 -0.04 -0.02 0.05 -0.04 1.68 1.64 1ja0A1 LYS 555 HE2 -0.03 0.05 0.07 -0.04 2.99 3.04 1ja0A1 LYS 555 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 1ja0A1 GLU 556 H -0.04 0.03 0.14 -0.55 8.60 8.19 1ja0A1 GLU 556 HA -0.03 0.16 0.72 -0.75 4.29 4.39 1ja0A1 GLU 556 HB2 -0.02 0.01 0.07 -0.04 2.09 2.10 1ja0A1 GLU 556 HB3 -0.02 -0.09 0.13 -0.04 1.99 1.96 1ja0A1 GLU 556 HG2 -0.02 0.10 -0.33 -0.04 2.34 2.05 1ja0A1 GLU 556 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 1ja0A1 VAL 557 H -0.02 0.19 0.10 -0.55 8.24 7.96 1ja0A1 VAL 557 HA -0.02 0.42 1.04 -0.75 4.13 4.82 1ja0A1 VAL 557 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 1ja0A1 VAL 557 HG13 -0.01 0.10 -0.07 -0.04 0.97 0.95 1ja0A1 VAL 557 HG23 -0.01 0.03 -0.34 -0.04 0.95 0.59 1ja0A1 GLY 558 H -0.02 0.37 0.22 -0.55 8.43 8.44 1ja0A1 GLY 558 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 1ja0A1 GLY 558 HA3 -0.01 0.23 0.13 -0.51 4.01 3.84 1ja0A1 GLU 559 H 0.02 0.06 0.12 -0.55 8.60 8.25 1ja0A1 GLU 559 HA 0.04 0.09 0.43 -0.75 4.29 4.10 1ja0A1 GLU 559 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 1ja0A1 GLU 559 HB3 0.09 -0.05 -0.02 -0.04 1.99 1.97 1ja0A1 GLU 559 HG2 0.07 0.05 0.04 -0.04 2.34 2.46 1ja0A1 GLU 559 HG3 0.07 0.03 0.08 -0.04 2.34 2.47 1ja0A1 THR 560 H 0.04 0.12 0.21 -0.55 8.28 8.10 1ja0A1 THR 560 HA 0.02 0.16 0.91 -0.75 4.39 4.72 1ja0A1 THR 560 HB 0.01 0.03 0.34 -0.04 4.32 4.66 1ja0A1 THR 560 HG23 -0.02 -0.04 -0.02 -0.04 1.22 1.10 1ja0A1 LEU 561 H 0.04 0.65 0.28 -0.55 8.37 8.78 1ja0A1 LEU 561 HA 0.00 0.17 1.17 -0.75 4.35 4.93 1ja0A1 LEU 561 HB2 0.14 0.01 0.14 -0.04 1.64 1.89 1ja0A1 LEU 561 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 1ja0A1 LEU 561 HG 0.11 0.06 -0.19 -0.04 1.64 1.58 1ja0A1 LEU 561 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.02 1ja0A1 LEU 561 HD23 0.08 0.04 -0.17 -0.04 0.89 0.80 1ja0A1 LEU 562 H -0.11 0.47 0.28 -0.55 8.37 8.46 1ja0A1 LEU 562 HA -0.06 0.26 1.10 -0.75 4.35 4.90 1ja0A1 LEU 562 HB2 -0.06 0.05 -0.08 -0.04 1.64 1.51 1ja0A1 LEU 562 HB3 -0.07 0.04 0.14 -0.04 1.64 1.72 1ja0A1 LEU 562 HG 0.03 -0.13 -0.34 -0.04 1.64 1.15 1ja0A1 LEU 562 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 1ja0A1 LEU 562 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 1ja0A1 TYR 563 H 0.10 0.93 0.32 -0.55 8.29 9.09 1ja0A1 TYR 563 HA -0.02 0.39 0.97 -0.75 4.56 5.15 1ja0A1 TYR 563 HB2 -0.03 -0.00 0.14 -0.04 3.06 3.12 1ja0A1 TYR 563 HB3 -0.04 -0.14 0.08 -0.04 2.98 2.84 1ja0A1 TYR 563 HD2 -0.03 -0.02 -0.22 -0.04 7.15 6.83 1ja0A1 TYR 563 HE2 0.01 0.02 -0.29 -0.04 6.85 6.54 1ja0A1 TYR 564 H 0.04 0.43 -0.04 -0.55 8.29 8.17 1ja0A1 TYR 564 HA 0.01 0.16 0.73 -0.75 4.56 4.71 1ja0A1 TYR 564 HB2 0.01 0.07 -0.10 -0.04 3.06 3.00 1ja0A1 TYR 564 HB3 -0.10 0.01 -0.11 -0.04 2.98 2.73 1ja0A1 TYR 564 HD2 -0.14 0.20 -0.01 -0.04 7.15 7.15 1ja0A1 TYR 564 HE2 -0.15 0.02 0.03 -0.04 6.85 6.71 1ja0A1 GLY 565 H -0.87 0.24 0.28 -0.55 8.43 7.54 1ja0A1 GLY 565 HA2 -0.61 0.07 0.84 -0.51 4.01 3.80 1ja0A1 GLY 565 HA3 -0.34 0.02 0.41 -0.51 4.01 3.59 1ja0A1 CYS 566 H -0.38 0.53 0.25 -0.55 8.50 8.35 1ja0A1 CYS 566 HA -0.15 0.13 0.68 -0.75 4.58 4.48 1ja0A1 CYS 566 HB2 0.03 -0.14 -0.02 -0.04 2.97 2.80 1ja0A1 CYS 566 HB3 -0.18 0.13 -0.17 -0.04 2.97 2.71 1ja0A1 ARG 567 H 0.04 0.11 0.13 -0.55 8.46 8.19 1ja0A1 ARG 567 HA 0.05 0.14 0.60 -0.75 4.34 4.38 1ja0A1 ARG 567 HB2 0.05 -0.12 0.17 -0.04 1.90 1.96 1ja0A1 ARG 567 HB3 0.04 0.12 -0.01 -0.04 1.80 1.91 1ja0A1 ARG 567 HG2 0.04 0.07 -0.01 -0.04 1.67 1.73 1ja0A1 ARG 567 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 1ja0A1 ARG 567 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.16 1ja0A1 ARG 567 HD3 0.03 0.08 -0.01 -0.04 3.22 3.27 1ja0A1 ARG 568 H 0.11 0.12 0.15 -0.55 8.46 8.29 1ja0A1 ARG 568 HA 0.07 0.19 0.52 -0.75 4.34 4.37 1ja0A1 ARG 568 HB2 0.03 -0.08 -0.06 -0.04 1.90 1.74 1ja0A1 ARG 568 HB3 -0.03 -0.00 0.01 -0.04 1.80 1.73 1ja0A1 ARG 568 HG2 -0.01 0.09 -0.20 -0.04 1.67 1.51 1ja0A1 ARG 568 HG3 0.03 0.00 -0.58 -0.04 1.67 1.07 1ja0A1 ARG 568 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1ja0A1 ARG 568 HD3 -0.01 0.25 -0.04 -0.04 3.22 3.37 1ja0A1 SER 569 H -0.42 0.30 0.10 -0.55 8.46 7.90 1ja0A1 SER 569 HA 0.41 0.02 0.43 -0.75 4.49 4.60 1ja0A1 SER 569 HB2 0.06 0.11 0.03 -0.04 3.95 4.11 1ja0A1 SER 569 HB3 -0.02 0.04 0.07 -0.04 3.93 3.99 1ja0A1 ASP 570 H -0.03 0.04 -0.36 -0.55 8.40 7.51 1ja0A1 ASP 570 HA 0.02 0.30 0.82 -0.75 4.63 5.02 1ja0A1 ASP 570 HB2 -0.01 0.09 0.14 -0.04 2.71 2.90 1ja0A1 ASP 570 HB3 -0.02 0.05 0.00 -0.04 2.70 2.69 1ja0A1 GLU 571 H 0.08 0.25 -0.37 -0.55 8.60 8.02 1ja0A1 GLU 571 HA 0.03 0.25 1.10 -0.75 4.29 4.92 1ja0A1 GLU 571 HB2 0.03 0.10 -0.07 -0.04 2.09 2.11 1ja0A1 GLU 571 HB3 0.06 -0.18 0.17 -0.04 1.99 2.00 1ja0A1 GLU 571 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 1ja0A1 GLU 571 HG3 0.04 -0.00 -0.21 -0.04 2.34 2.13 1ja0A1 ASP 572 H 0.11 0.16 0.17 -0.55 8.40 8.29 1ja0A1 ASP 572 HA 0.07 0.21 0.77 -0.75 4.63 4.93 1ja0A1 ASP 572 HB2 0.07 0.03 0.19 -0.04 2.71 2.96 1ja0A1 ASP 572 HB3 0.04 0.12 -0.06 -0.04 2.70 2.77 1ja0A1 TYR 573 H 0.27 0.19 -0.03 -0.55 8.29 8.16 1ja0A1 TYR 573 HA 0.34 -0.01 0.36 -0.75 4.56 4.49 1ja0A1 TYR 573 HB2 0.22 -0.06 0.18 -0.04 3.06 3.35 1ja0A1 TYR 573 HB3 0.13 0.07 0.19 -0.04 2.98 3.32 1ja0A1 TYR 573 HD2 0.27 0.02 -0.26 -0.04 7.15 7.14 1ja0A1 TYR 573 HE2 0.27 0.07 -0.14 -0.04 6.85 7.01 1ja0A1 LEU 574 H 0.44 0.14 0.19 -0.55 8.37 8.59 1ja0A1 LEU 574 HA -0.08 0.08 0.39 -0.75 4.35 3.98 1ja0A1 LEU 574 HB2 -0.02 0.02 0.02 -0.04 1.64 1.63 1ja0A1 LEU 574 HB3 -0.32 0.02 -0.07 -0.04 1.64 1.23 1ja0A1 LEU 574 HG 0.19 0.16 0.09 -0.04 1.64 2.04 1ja0A1 LEU 574 HD13 0.10 0.01 -0.18 -0.04 0.93 0.81 1ja0A1 LEU 574 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.59 1ja0A1 TYR 575 H -0.32 0.19 0.12 -0.55 8.29 7.73 1ja0A1 TYR 575 HA -0.04 0.01 0.30 -0.75 4.56 4.09 1ja0A1 TYR 575 HB2 -0.01 0.23 -0.11 -0.04 3.06 3.13 1ja0A1 TYR 575 HB3 0.03 -0.07 0.13 -0.04 2.98 3.02 1ja0A1 TYR 575 HD2 -0.06 0.01 -0.15 -0.04 7.15 6.92 1ja0A1 TYR 575 HE2 -0.09 0.01 -0.10 -0.04 6.85 6.63 1ja0A1 ARG 576 H -0.04 0.26 -0.22 -0.55 8.46 7.91 1ja0A1 ARG 576 HA -0.45 0.09 0.17 -0.75 4.34 3.39 1ja0A1 ARG 576 HB2 -0.42 0.13 0.01 -0.04 1.90 1.57 1ja0A1 ARG 576 HB3 -0.22 -0.02 0.06 -0.04 1.80 1.57 1ja0A1 ARG 576 HG2 -0.58 0.01 -0.09 -0.04 1.67 0.96 1ja0A1 ARG 576 HG3 -1.29 -0.05 -0.02 -0.04 1.67 0.27 1ja0A1 ARG 576 HD2 -0.18 -0.01 -0.12 -0.04 3.22 2.88 1ja0A1 ARG 576 HD3 -0.19 0.00 -0.06 -0.04 3.22 2.93 1ja0A1 GLU 577 H -0.07 0.08 -0.14 -0.55 8.60 7.92 1ja0A1 GLU 577 HA -0.07 0.15 0.45 -0.75 4.29 4.07 1ja0A1 GLU 577 HB2 -0.04 -0.06 0.09 -0.04 2.09 2.03 1ja0A1 GLU 577 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.92 1ja0A1 GLU 577 HG2 -0.05 0.07 0.00 -0.04 2.34 2.32 1ja0A1 GLU 577 HG3 -0.06 0.05 -0.00 -0.04 2.34 2.28 1ja0A1 GLU 578 H -0.00 0.06 -0.12 -0.55 8.60 7.99 1ja0A1 GLU 578 HA -0.17 0.09 0.39 -0.75 4.29 3.85 1ja0A1 GLU 578 HB2 -0.04 0.08 -0.05 -0.04 2.09 2.03 1ja0A1 GLU 578 HB3 -0.10 0.06 0.06 -0.04 1.99 1.97 1ja0A1 GLU 578 HG2 0.17 -0.04 0.04 -0.04 2.34 2.47 1ja0A1 GLU 578 HG3 0.11 0.07 0.01 -0.04 2.34 2.49 1ja0A1 LEU 579 H 0.09 0.57 -0.26 -0.55 8.37 8.23 1ja0A1 LEU 579 HA 0.33 -0.00 0.24 -0.75 4.35 4.17 1ja0A1 LEU 579 HB2 0.14 0.17 0.02 -0.04 1.64 1.93 1ja0A1 LEU 579 HB3 0.17 -0.06 -0.09 -0.04 1.64 1.62 1ja0A1 LEU 579 HG 0.18 -0.05 0.01 -0.04 1.64 1.73 1ja0A1 LEU 579 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.81 1ja0A1 LEU 579 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 1ja0A1 ALA 580 H 0.02 0.32 -0.58 -0.55 8.40 7.61 1ja0A1 ALA 580 HA 0.12 0.05 0.53 -0.75 4.34 4.29 1ja0A1 ALA 580 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1ja0A1 ARG 581 H -0.05 0.45 -0.01 -0.55 8.46 8.30 1ja0A1 ARG 581 HA -0.02 0.05 0.41 -0.75 4.34 4.03 1ja0A1 ARG 581 HB2 -0.12 -0.02 0.11 -0.04 1.90 1.84 1ja0A1 ARG 581 HB3 -0.30 0.15 0.21 -0.04 1.80 1.81 1ja0A1 ARG 581 HG2 -0.21 -0.02 -0.04 -0.04 1.67 1.36 1ja0A1 ARG 581 HG3 -0.13 0.01 -0.25 -0.04 1.67 1.26 1ja0A1 ARG 581 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.09 1ja0A1 ARG 581 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 1ja0A1 PHE 582 H -0.04 0.50 -0.14 -0.55 8.34 8.11 1ja0A1 PHE 582 HA 0.06 0.05 0.26 -0.75 4.62 4.23 1ja0A1 PHE 582 HB2 0.06 0.10 -0.07 -0.04 3.15 3.20 1ja0A1 PHE 582 HB3 0.07 -0.03 -0.09 -0.04 3.06 2.96 1ja0A1 PHE 582 HD2 0.04 -0.02 -0.15 -0.04 7.28 7.11 1ja0A1 PHE 582 HE2 0.03 0.00 -0.09 -0.04 7.38 7.28 1ja0A1 PHE 582 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.27 1ja0A1 HIS 583 H 0.23 0.25 -0.96 -0.55 8.41 7.39 1ja0A1 HIS 583 HA 0.09 0.20 0.83 -0.75 4.63 4.99 1ja0A1 HIS 583 HB2 0.10 0.09 0.09 -0.04 3.26 3.51 1ja0A1 HIS 583 HB3 0.07 0.09 0.17 -0.04 3.20 3.49 1ja0A1 HIS 583 HD2 0.05 -0.04 0.00 -0.04 6.97 6.95 1ja0A1 HIS 583 HE1 0.02 0.15 -0.04 -0.04 7.75 7.84 1ja0A1 LYS 584 H 0.10 0.58 0.17 -0.55 8.42 8.72 1ja0A1 LYS 584 HA -0.06 0.05 0.45 -0.75 4.32 4.02 1ja0A1 LYS 584 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 1ja0A1 LYS 584 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 1ja0A1 LYS 584 HG2 -0.00 0.02 0.14 -0.04 1.46 1.58 1ja0A1 LYS 584 HG3 -0.01 -0.01 0.16 -0.04 1.46 1.56 1ja0A1 LYS 584 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 1ja0A1 LYS 584 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1ja0A1 LYS 584 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 1ja0A1 LYS 584 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1ja0A1 ASP 585 H 0.07 -0.06 -1.00 -0.55 8.40 6.87 1ja0A1 ASP 585 HA 0.02 0.20 0.85 -0.75 4.63 4.94 1ja0A1 ASP 585 HB2 0.12 -0.06 -0.07 -0.04 2.71 2.66 1ja0A1 ASP 585 HB3 0.07 -0.00 0.07 -0.04 2.70 2.80 1ja0A1 GLY 586 H 0.03 0.38 -0.18 -0.55 8.43 8.10 1ja0A1 GLY 586 HA2 0.02 0.11 0.23 -0.51 4.01 3.86 1ja0A1 GLY 586 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 1ja0A1 ALA 587 H 0.13 0.08 -0.32 -0.55 8.40 7.74 1ja0A1 ALA 587 HA 0.05 0.13 0.41 -0.75 4.34 4.18 1ja0A1 ALA 587 HB3 0.13 -0.01 0.04 -0.04 1.41 1.53 1ja0A1 LEU 588 H 0.15 0.40 -0.03 -0.55 8.37 8.35 1ja0A1 LEU 588 HA 0.05 0.15 0.78 -0.75 4.35 4.58 1ja0A1 LEU 588 HB2 0.20 0.09 -0.25 -0.04 1.64 1.64 1ja0A1 LEU 588 HB3 0.17 -0.07 -0.14 -0.04 1.64 1.56 1ja0A1 LEU 588 HG 0.00 0.01 -0.08 -0.04 1.64 1.53 1ja0A1 LEU 588 HD13 -0.07 0.02 -0.19 -0.04 0.93 0.65 1ja0A1 LEU 588 HD23 0.07 -0.04 -0.13 -0.04 0.89 0.75 1ja0A1 THR 589 H 0.06 0.35 0.16 -0.55 8.28 8.31 1ja0A1 THR 589 HA 0.07 0.07 0.40 -0.75 4.39 4.18 1ja0A1 THR 589 HB 0.07 -0.02 0.09 -0.04 4.32 4.42 1ja0A1 THR 589 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.15 1ja0A1 GLN 590 H 0.06 0.27 0.07 -0.55 8.47 8.32 1ja0A1 GLN 590 HA 0.16 0.21 0.83 -0.75 4.36 4.80 1ja0A1 GLN 590 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.12 1ja0A1 GLN 590 HB3 -0.09 -0.06 -0.05 -0.04 2.02 1.79 1ja0A1 GLN 590 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 1ja0A1 GLN 590 HG3 0.05 0.05 -0.26 -0.04 2.39 2.19 1ja0A1 GLN 590 HE21 0.09 -0.01 -0.05 -0.04 6.97 6.96 1ja0A1 GLN 590 HE22 -0.05 -0.03 -0.06 -0.04 7.69 7.52 1ja0A1 LEU 591 H -0.24 0.22 0.01 -0.55 8.37 7.81 1ja0A1 LEU 591 HA -0.18 0.15 0.91 -0.75 4.35 4.48 1ja0A1 LEU 591 HB2 -0.44 0.11 -0.06 -0.04 1.64 1.21 1ja0A1 LEU 591 HB3 -0.81 0.02 0.15 -0.04 1.64 0.96 1ja0A1 LEU 591 HG -0.05 -0.10 -0.01 -0.04 1.64 1.44 1ja0A1 LEU 591 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.71 1ja0A1 LEU 591 HD23 0.03 0.04 -0.10 -0.04 0.89 0.82 1ja0A1 ASN 592 H -0.30 0.51 0.00 -0.55 8.53 8.19 1ja0A1 ASN 592 HA -0.15 0.09 0.78 -0.75 4.76 4.72 1ja0A1 ASN 592 HB2 -0.85 0.12 0.21 -0.04 2.88 2.33 1ja0A1 ASN 592 HB3 -0.26 -0.03 0.03 -0.04 2.79 2.49 1ja0A1 ASN 592 HD21 -0.05 0.03 -0.09 -0.04 7.03 6.88 1ja0A1 ASN 592 HD22 -0.08 0.04 -0.06 -0.04 7.74 7.59 1ja0A1 VAL 593 H -0.14 0.27 0.19 -0.55 8.24 8.02 1ja0A1 VAL 593 HA -0.24 0.30 0.76 -0.75 4.13 4.20 1ja0A1 VAL 593 HB -0.45 0.00 0.00 -0.04 2.12 1.63 1ja0A1 VAL 593 HG13 -1.04 -0.05 -0.31 -0.04 0.97 -0.48 1ja0A1 VAL 593 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.79 1ja0A1 ALA 594 H -0.42 0.49 0.34 -0.55 8.40 8.26 1ja0A1 ALA 594 HA -0.21 0.20 0.87 -0.75 4.34 4.45 1ja0A1 ALA 594 HB3 -0.06 0.02 -0.25 -0.04 1.41 1.08 1ja0A1 PHE 595 H -0.22 0.26 0.02 -0.55 8.34 7.86 1ja0A1 PHE 595 HA -0.09 -0.00 0.43 -0.75 4.62 4.21 1ja0A1 PHE 595 HB2 -0.03 0.08 0.20 -0.04 3.15 3.36 1ja0A1 PHE 595 HB3 -0.03 -0.04 0.02 -0.04 3.06 2.97 1ja0A1 PHE 595 HD2 -0.04 -0.02 -0.19 -0.04 7.28 6.99 1ja0A1 PHE 595 HE2 -0.05 0.05 -0.11 -0.04 7.38 7.23 1ja0A1 PHE 595 HZ 0.20 0.10 -0.07 -0.04 7.32 7.50 1ja0A1 SER 596 H 0.03 0.65 0.48 -0.55 8.46 9.07 1ja0A1 SER 596 HA 0.01 -0.12 0.47 -0.75 4.49 4.09 1ja0A1 SER 596 HB2 0.18 -0.08 0.13 -0.04 3.95 4.14 1ja0A1 SER 596 HB3 0.18 0.03 0.17 -0.04 3.93 4.27 1ja0A1 ARG 597 H 0.07 0.54 -0.09 -0.55 8.46 8.42 1ja0A1 ARG 597 HA -0.02 0.37 1.11 -0.75 4.34 5.05 1ja0A1 ARG 597 HB2 0.03 -0.07 0.03 -0.04 1.90 1.85 1ja0A1 ARG 597 HB3 0.01 0.02 0.17 -0.04 1.80 1.95 1ja0A1 ARG 597 HG2 0.02 0.18 -0.17 -0.04 1.67 1.66 1ja0A1 ARG 597 HG3 0.05 -0.17 -0.27 -0.04 1.67 1.23 1ja0A1 ARG 597 HD2 0.03 -0.10 -0.03 -0.04 3.22 3.08 1ja0A1 ARG 597 HD3 0.02 0.07 -0.02 -0.04 3.22 3.25 1ja0A1 GLU 598 H 0.01 0.33 0.01 -0.55 8.60 8.40 1ja0A1 GLU 598 HA -0.03 0.17 0.86 -0.75 4.29 4.53 1ja0A1 GLU 598 HB2 0.04 0.05 0.15 -0.04 2.09 2.28 1ja0A1 GLU 598 HB3 -0.04 0.04 0.17 -0.04 1.99 2.11 1ja0A1 GLU 598 HG2 -0.09 0.08 0.09 -0.04 2.34 2.38 1ja0A1 GLU 598 HG3 -0.04 -0.05 -0.01 -0.04 2.34 2.20 1ja0A1 GLN 599 H -0.10 0.29 -0.12 -0.55 8.47 8.00 1ja0A1 GLN 599 HA -0.11 0.13 0.64 -0.75 4.36 4.27 1ja0A1 GLN 599 HB2 -0.32 -0.08 0.10 -0.04 2.15 1.81 1ja0A1 GLN 599 HB3 -0.15 0.07 -0.10 -0.04 2.02 1.80 1ja0A1 GLN 599 HG2 -0.68 0.29 -0.12 -0.04 2.40 1.85 1ja0A1 GLN 599 HG3 -0.64 -0.03 -0.09 -0.04 2.39 1.58 1ja0A1 GLN 599 HE21 -0.02 0.36 0.13 -0.04 6.97 7.40 1ja0A1 GLN 599 HE22 -0.16 0.45 0.05 -0.04 7.69 7.99 1ja0A1 ALA 600 H -0.12 0.12 0.11 -0.55 8.40 7.97 1ja0A1 ALA 600 HA -0.06 0.07 0.33 -0.75 4.34 3.93 1ja0A1 ALA 600 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 1ja0A1 HIS 601 H -0.50 -0.01 -0.26 -0.55 8.41 7.09 1ja0A1 HIS 601 HA -0.06 0.16 0.84 -0.75 4.63 4.82 1ja0A1 HIS 601 HB2 -0.10 0.02 0.06 -0.04 3.26 3.20 1ja0A1 HIS 601 HB3 -0.06 -0.01 -0.00 -0.04 3.20 3.09 1ja0A1 HIS 601 HD2 -0.04 -0.01 -0.02 -0.04 6.97 6.85 1ja0A1 HIS 601 HE1 -0.06 -0.01 -0.12 -0.04 7.75 7.51 1ja0A1 LYS 602 H -0.03 0.07 0.15 -0.55 8.42 8.06 1ja0A1 LYS 602 HA -0.16 0.35 0.67 -0.75 4.32 4.42 1ja0A1 LYS 602 HB2 -0.40 -0.06 0.12 -0.04 1.87 1.49 1ja0A1 LYS 602 HB3 -1.06 -0.07 -0.01 -0.04 1.79 0.61 1ja0A1 LYS 602 HG2 -0.06 0.04 0.06 -0.04 1.46 1.46 1ja0A1 LYS 602 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 1ja0A1 LYS 602 HD2 0.13 -0.12 0.01 -0.04 1.69 1.68 1ja0A1 LYS 602 HD3 -0.02 0.27 0.05 -0.04 1.68 1.94 1ja0A1 LYS 602 HE2 0.03 0.08 0.01 -0.04 2.99 3.06 1ja0A1 LYS 602 HE3 0.09 -0.04 0.01 -0.04 2.99 3.01 1ja0A1 VAL 603 H -0.12 0.27 0.12 -0.55 8.24 7.97 1ja0A1 VAL 603 HA 0.20 0.13 0.80 -0.75 4.13 4.51 1ja0A1 VAL 603 HB 0.03 0.04 -0.07 -0.04 2.12 2.08 1ja0A1 VAL 603 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 1ja0A1 VAL 603 HG23 0.08 0.05 -0.19 -0.04 0.95 0.85 1ja0A1 TYR 604 H 0.41 0.18 0.01 -0.55 8.29 8.33 1ja0A1 TYR 604 HA -0.08 0.28 0.92 -0.75 4.56 4.93 1ja0A1 TYR 604 HB2 -0.50 -0.03 -0.02 -0.04 3.06 2.47 1ja0A1 TYR 604 HB3 -0.18 -0.11 0.11 -0.04 2.98 2.75 1ja0A1 TYR 604 HD2 -0.09 0.06 -0.10 -0.04 7.15 6.98 1ja0A1 TYR 604 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.81 1ja0A1 VAL 605 H -0.01 0.16 0.09 -0.55 8.24 7.93 1ja0A1 VAL 605 HA 0.04 0.16 0.29 -0.75 4.13 3.87 1ja0A1 VAL 605 HB 0.01 0.11 -0.04 -0.04 2.12 2.15 1ja0A1 VAL 605 HG13 -0.01 0.05 -0.21 -0.04 0.97 0.76 1ja0A1 VAL 605 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.86 1ja0A1 GLN 606 H -0.15 0.07 -0.18 -0.55 8.47 7.66 1ja0A1 GLN 606 HA -0.22 0.12 0.26 -0.75 4.36 3.77 1ja0A1 GLN 606 HB2 -0.28 0.00 -0.13 -0.04 2.15 1.71 1ja0A1 GLN 606 HB3 -0.14 0.10 -0.09 -0.04 2.02 1.85 1ja0A1 GLN 606 HG2 -0.11 0.08 -0.36 -0.04 2.40 1.98 1ja0A1 GLN 606 HG3 -0.15 0.01 -0.11 -0.04 2.39 2.10 1ja0A1 GLN 606 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.82 1ja0A1 GLN 606 HE22 -0.06 0.08 -0.08 -0.04 7.69 7.58 1ja0A1 HIS 607 H -0.33 0.12 -0.45 -0.55 8.41 7.21 1ja0A1 HIS 607 HA -0.02 0.07 0.38 -0.75 4.63 4.31 1ja0A1 HIS 607 HB2 0.01 0.16 0.04 -0.04 3.26 3.43 1ja0A1 HIS 607 HB3 -0.01 0.05 0.01 -0.04 3.20 3.21 1ja0A1 HIS 607 HD2 -0.01 0.04 -0.09 -0.04 6.97 6.87 1ja0A1 HIS 607 HE1 -0.21 0.10 -0.05 -0.04 7.75 7.54 1ja0A1 LEU 608 H 0.08 0.31 -0.20 -0.55 8.37 8.01 1ja0A1 LEU 608 HA 0.12 0.06 0.40 -0.75 4.35 4.17 1ja0A1 LEU 608 HB2 0.30 0.11 0.08 -0.04 1.64 2.09 1ja0A1 LEU 608 HB3 0.29 -0.00 -0.04 -0.04 1.64 1.84 1ja0A1 LEU 608 HG 0.08 0.02 -0.14 -0.04 1.64 1.55 1ja0A1 LEU 608 HD13 -0.01 0.03 -0.42 -0.04 0.93 0.49 1ja0A1 LEU 608 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.75 1ja0A1 LEU 609 H -0.11 0.46 -0.16 -0.55 8.37 8.01 1ja0A1 LEU 609 HA -0.35 0.03 0.29 -0.75 4.35 3.58 1ja0A1 LEU 609 HB2 -0.36 0.06 0.12 -0.04 1.64 1.43 1ja0A1 LEU 609 HB3 -0.63 0.02 -0.09 -0.04 1.64 0.90 1ja0A1 LEU 609 HG -0.51 0.08 -0.11 -0.04 1.64 1.05 1ja0A1 LEU 609 HD13 -0.50 -0.03 -0.12 -0.04 0.93 0.24 1ja0A1 LEU 609 HD23 -1.30 0.01 -0.13 -0.04 0.89 -0.57 1ja0A1 LYS 610 H -0.09 0.81 -0.04 -0.55 8.42 8.55 1ja0A1 LYS 610 HA -0.08 0.02 0.27 -0.75 4.32 3.77 1ja0A1 LYS 610 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.82 1ja0A1 LYS 610 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 1ja0A1 LYS 610 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.33 1ja0A1 LYS 610 HG3 0.01 0.03 -0.18 -0.04 1.46 1.27 1ja0A1 LYS 610 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1ja0A1 LYS 610 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 1ja0A1 LYS 610 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 1ja0A1 LYS 610 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1ja0A1 ARG 611 H 0.03 0.44 -0.43 -0.55 8.46 7.95 1ja0A1 ARG 611 HA 0.04 -0.01 0.40 -0.75 4.34 4.01 1ja0A1 ARG 611 HB2 0.05 0.01 0.12 -0.04 1.90 2.04 1ja0A1 ARG 611 HB3 0.08 0.16 0.20 -0.04 1.80 2.20 1ja0A1 ARG 611 HG2 0.06 -0.01 -0.25 -0.04 1.67 1.43 1ja0A1 ARG 611 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 1ja0A1 ARG 611 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.17 1ja0A1 ARG 611 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1ja0A1 ASP 612 H 0.07 0.59 -0.10 -0.55 8.40 8.40 1ja0A1 ASP 612 HA 0.09 0.08 0.65 -0.75 4.63 4.70 1ja0A1 ASP 612 HB2 0.17 0.04 0.08 -0.04 2.71 2.96 1ja0A1 ASP 612 HB3 0.19 -0.12 0.15 -0.04 2.70 2.88 1ja0A1 ARG 613 H -0.00 0.48 -0.78 -0.55 8.46 7.61 1ja0A1 ARG 613 HA -0.14 0.01 0.27 -0.75 4.34 3.72 1ja0A1 ARG 613 HB2 -0.28 -0.04 0.01 -0.04 1.90 1.54 1ja0A1 ARG 613 HB3 -0.07 0.08 0.12 -0.04 1.80 1.89 1ja0A1 ARG 613 HG2 0.06 0.19 0.11 -0.04 1.67 1.99 1ja0A1 ARG 613 HG3 0.17 -0.13 0.03 -0.04 1.67 1.70 1ja0A1 ARG 613 HD2 0.23 -0.02 0.00 -0.04 3.22 3.39 1ja0A1 ARG 613 HD3 0.05 0.04 0.05 -0.04 3.22 3.32 1ja0A1 GLU 614 H 0.07 0.17 -0.18 -0.55 8.60 8.11 1ja0A1 GLU 614 HA -0.11 0.08 0.36 -0.75 4.29 3.86 1ja0A1 GLU 614 HB2 0.38 0.03 0.09 -0.04 2.09 2.56 1ja0A1 GLU 614 HB3 0.20 -0.03 0.08 -0.04 1.99 2.19 1ja0A1 GLU 614 HG2 0.21 0.00 -0.06 -0.04 2.34 2.45 1ja0A1 GLU 614 HG3 0.33 -0.00 -0.21 -0.04 2.34 2.42 1ja0A1 HIS 615 H 0.19 0.16 -0.12 -0.55 8.41 8.10 1ja0A1 HIS 615 HA 0.11 0.08 0.46 -0.75 4.63 4.52 1ja0A1 HIS 615 HB2 0.08 -0.01 0.08 -0.04 3.26 3.38 1ja0A1 HIS 615 HB3 0.08 0.06 0.08 -0.04 3.20 3.38 1ja0A1 HIS 615 HD2 0.09 -0.01 -0.11 -0.04 6.97 6.89 1ja0A1 HIS 615 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 1ja0A1 LEU 616 H 0.07 0.64 -0.12 -0.55 8.37 8.41 1ja0A1 LEU 616 HA -0.06 0.01 0.39 -0.75 4.35 3.94 1ja0A1 LEU 616 HB2 0.01 0.25 0.03 -0.04 1.64 1.89 1ja0A1 LEU 616 HB3 0.12 -0.01 -0.09 -0.04 1.64 1.61 1ja0A1 LEU 616 HG 0.12 -0.02 -0.05 -0.04 1.64 1.65 1ja0A1 LEU 616 HD13 0.16 -0.00 -0.09 -0.04 0.93 0.96 1ja0A1 LEU 616 HD23 -0.19 0.00 -0.13 -0.04 0.89 0.53 1ja0A1 TRP 617 H 0.08 0.47 -0.34 -0.55 7.97 7.63 1ja0A1 TRP 617 HA -0.04 0.04 0.49 -0.75 4.62 4.36 1ja0A1 TRP 617 HB2 -0.44 0.04 0.04 -0.04 3.23 2.82 1ja0A1 TRP 617 HB3 -0.24 0.19 0.10 -0.04 3.23 3.23 1ja0A1 TRP 617 HD1 0.26 0.02 -0.12 -0.04 7.22 7.35 1ja0A1 TRP 617 HE1 -0.05 -0.02 -0.07 -0.04 10.20 10.01 1ja0A1 TRP 617 HE3 -0.06 -0.06 -0.04 -0.04 7.59 7.38 1ja0A1 TRP 617 HZ2 -0.59 -0.02 -0.08 -0.04 7.44 6.70 1ja0A1 TRP 617 HZ3 -0.41 -0.05 0.00 -0.04 7.13 6.63 1ja0A1 TRP 617 HH2 -0.37 0.06 -0.01 -0.04 7.19 6.82 1ja0A1 LYS 618 H 0.06 0.36 -0.33 -0.55 8.42 7.96 1ja0A1 LYS 618 HA -0.04 0.05 0.55 -0.75 4.32 4.13 1ja0A1 LYS 618 HB2 0.16 0.01 0.12 -0.04 1.87 2.11 1ja0A1 LYS 618 HB3 0.00 0.24 0.21 -0.04 1.79 2.20 1ja0A1 LYS 618 HG2 0.02 0.02 -0.19 -0.04 1.46 1.26 1ja0A1 LYS 618 HG3 0.06 -0.02 0.05 -0.04 1.46 1.51 1ja0A1 LYS 618 HD2 0.15 -0.02 0.00 -0.04 1.69 1.79 1ja0A1 LYS 618 HD3 0.27 -0.01 0.01 -0.04 1.68 1.91 1ja0A1 LYS 618 HE2 0.09 0.01 -0.02 -0.04 2.99 3.02 1ja0A1 LYS 618 HE3 0.13 -0.02 -0.01 -0.04 2.99 3.04 1ja0A1 LEU 619 H -0.15 0.32 -0.19 -0.55 8.37 7.80 1ja0A1 LEU 619 HA -0.10 0.14 0.67 -0.75 4.35 4.31 1ja0A1 LEU 619 HB2 -0.16 0.05 0.07 -0.04 1.64 1.56 1ja0A1 LEU 619 HB3 -0.08 0.02 -0.08 -0.04 1.64 1.46 1ja0A1 LEU 619 HG -0.07 0.04 0.02 -0.04 1.64 1.58 1ja0A1 LEU 619 HD13 -0.36 0.04 -0.15 -0.04 0.93 0.41 1ja0A1 LEU 619 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 1ja0A1 ILE 620 H -0.11 0.27 -0.17 -0.55 8.25 7.68 1ja0A1 ILE 620 HA -0.08 0.18 0.63 -0.75 4.18 4.16 1ja0A1 ILE 620 HB -0.02 0.00 0.20 -0.04 1.89 2.03 1ja0A1 ILE 620 HG12 -0.09 0.08 -0.07 -0.04 1.49 1.37 1ja0A1 ILE 620 HG13 -0.02 -0.00 -0.05 -0.04 1.21 1.11 1ja0A1 ILE 620 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1ja0A1 ILE 620 HD13 0.03 -0.04 -0.09 -0.04 0.88 0.74 1ja0A1 HIS 621 H -0.48 0.50 0.07 -0.55 8.41 7.95 1ja0A1 HIS 621 HA -0.35 0.16 0.63 -0.75 4.63 4.32 1ja0A1 HIS 621 HB2 -2.35 -0.04 0.10 -0.04 3.26 0.93 1ja0A1 HIS 621 HB3 -1.56 0.13 0.16 -0.04 3.20 1.89 1ja0A1 HIS 621 HD2 -0.05 0.01 0.03 -0.04 6.97 6.91 1ja0A1 HIS 621 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.71 1ja0A1 GLU 622 H -0.23 0.11 -0.09 -0.55 8.60 7.84 1ja0A1 GLU 622 HA -0.21 0.21 0.97 -0.75 4.29 4.51 1ja0A1 GLU 622 HB2 -0.05 0.09 0.19 -0.04 2.09 2.28 1ja0A1 GLU 622 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.96 1ja0A1 GLU 622 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1ja0A1 GLU 622 HG3 0.10 -0.04 -0.15 -0.04 2.34 2.22 1ja0A1 GLY 623 H -0.13 -0.03 -0.27 -0.55 8.43 7.45 1ja0A1 GLY 623 HA2 -0.06 0.12 0.68 -0.51 4.01 4.24 1ja0A1 GLY 623 HA3 -0.07 -0.06 0.41 -0.51 4.01 3.79 1ja0A1 GLY 624 H -0.11 0.08 -0.39 -0.55 8.43 7.46 1ja0A1 GLY 624 HA2 -0.06 0.06 0.29 -0.51 4.01 3.79 1ja0A1 GLY 624 HA3 -0.05 -0.03 0.37 -0.51 4.01 3.80 1ja0A1 ALA 625 H -0.06 0.55 0.11 -0.55 8.40 8.46 1ja0A1 ALA 625 HA -0.04 0.20 0.68 -0.75 4.34 4.43 1ja0A1 ALA 625 HB3 -0.03 -0.09 -0.19 -0.04 1.41 1.05 1ja0A1 HIS 626 H 0.06 0.64 0.42 -0.55 8.41 8.98 1ja0A1 HIS 626 HA -0.19 0.23 0.92 -0.75 4.63 4.84 1ja0A1 HIS 626 HB2 0.09 -0.04 0.15 -0.04 3.26 3.42 1ja0A1 HIS 626 HB3 -0.45 -0.06 -0.05 -0.04 3.20 2.60 1ja0A1 HIS 626 HD2 -0.08 0.10 -0.31 -0.04 6.97 6.64 1ja0A1 HIS 626 HE1 -0.04 -0.13 0.08 -0.04 7.75 7.61 1ja0A1 ILE 627 H -0.39 0.96 0.32 -0.55 8.25 8.59 1ja0A1 ILE 627 HA -0.22 0.17 1.07 -0.75 4.18 4.44 1ja0A1 ILE 627 HB -0.81 0.00 0.27 -0.04 1.89 1.31 1ja0A1 ILE 627 HG12 -0.37 -0.02 -0.11 -0.04 1.49 0.95 1ja0A1 ILE 627 HG13 -0.36 0.17 -0.17 -0.04 1.21 0.80 1ja0A1 ILE 627 HG23 -0.88 -0.04 -0.19 -0.04 0.93 -0.22 1ja0A1 ILE 627 HD13 -1.26 -0.03 -0.06 -0.04 0.88 -0.51 1ja0A1 TYR 628 H 0.01 0.79 0.38 -0.55 8.29 8.92 1ja0A1 TYR 628 HA 0.05 0.22 1.01 -0.75 4.56 5.08 1ja0A1 TYR 628 HB2 -0.00 -0.04 0.11 -0.04 3.06 3.08 1ja0A1 TYR 628 HB3 0.42 -0.05 -0.10 -0.04 2.98 3.21 1ja0A1 TYR 628 HD2 -0.54 -0.01 -0.17 -0.04 7.15 6.39 1ja0A1 TYR 628 HE2 -0.08 0.04 -0.08 -0.04 6.85 6.69 1ja0A1 VAL 629 H 0.41 0.74 0.30 -0.55 8.24 9.13 1ja0A1 VAL 629 HA 0.28 0.26 1.04 -0.75 4.13 4.96 1ja0A1 VAL 629 HB 0.23 -0.01 0.10 -0.04 2.12 2.39 1ja0A1 VAL 629 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.85 1ja0A1 VAL 629 HG23 0.05 0.00 -0.19 -0.04 0.95 0.78 1ja0A1 CYS 630 H 0.31 0.69 0.31 -0.55 8.50 9.27 1ja0A1 CYS 630 HA -0.06 0.10 0.74 -0.75 4.58 4.61 1ja0A1 CYS 630 HB2 -0.40 -0.01 -0.17 -0.04 2.97 2.36 1ja0A1 CYS 630 HB3 -0.28 0.18 0.11 -0.04 2.97 2.93 1ja0A1 GLY 631 H -0.07 0.32 0.19 -0.55 8.43 8.33 1ja0A1 GLY 631 HA2 -0.03 0.02 0.36 -0.51 4.01 3.85 1ja0A1 GLY 631 HA3 -0.01 0.13 0.89 -0.51 4.01 4.52 1ja0A1 ASP 632 H -0.05 0.18 0.15 -0.55 8.40 8.13 1ja0A1 ASP 632 HA -0.07 0.13 0.74 -0.75 4.63 4.68 1ja0A1 ASP 632 HB2 -0.07 0.12 0.13 -0.04 2.71 2.86 1ja0A1 ASP 632 HB3 -0.09 -0.04 0.22 -0.04 2.70 2.75 1ja0A1 ALA 633 H -0.11 0.20 0.23 -0.55 8.40 8.18 1ja0A1 ALA 633 HA -0.17 0.12 0.52 -0.75 4.34 4.05 1ja0A1 ALA 633 HB3 -0.35 0.01 0.06 -0.04 1.41 1.10 1ja0A1 ARG 634 H -0.11 0.01 0.03 -0.55 8.46 7.84 1ja0A1 ARG 634 HA -0.10 0.11 0.38 -0.75 4.34 3.97 1ja0A1 ARG 634 HB2 -0.08 -0.14 0.13 -0.04 1.90 1.77 1ja0A1 ARG 634 HB3 -0.06 0.11 0.01 -0.04 1.80 1.82 1ja0A1 ARG 634 HG2 -0.05 0.05 0.09 -0.04 1.67 1.71 1ja0A1 ARG 634 HG3 -0.06 -0.10 0.12 -0.04 1.67 1.59 1ja0A1 ARG 634 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 1ja0A1 ARG 634 HD3 -0.04 0.06 0.04 -0.04 3.22 3.24 1ja0A1 ASN 635 H -0.10 -0.09 -0.17 -0.55 8.53 7.63 1ja0A1 ASN 635 HA -0.07 0.36 1.10 -0.75 4.76 5.39 1ja0A1 ASN 635 HB2 -0.12 -0.10 0.09 -0.04 2.88 2.71 1ja0A1 ASN 635 HB3 -0.08 0.06 -0.01 -0.04 2.79 2.72 1ja0A1 ASN 635 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 1ja0A1 ASN 635 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.65 1ja0A1 MET 636 H -0.13 0.05 0.08 -0.55 8.47 7.92 1ja0A1 MET 636 HA -0.15 0.01 0.38 -0.75 4.52 4.01 1ja0A1 MET 636 HB2 -0.16 -0.03 0.19 -0.04 2.15 2.11 1ja0A1 MET 636 HB3 -0.09 0.16 0.20 -0.04 2.03 2.26 1ja0A1 MET 636 HG2 -0.14 -0.08 0.06 -0.04 2.63 2.44 1ja0A1 MET 636 HG3 -0.09 0.00 0.07 -0.04 2.56 2.50 1ja0A1 MET 636 HE3 0.00 0.01 -0.17 -0.04 2.10 1.90 1ja0A1 ALA 637 H -0.08 0.41 -0.14 -0.55 8.40 8.04 1ja0A1 ALA 637 HA -0.00 0.05 0.30 -0.75 4.34 3.93 1ja0A1 ALA 637 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.34 1ja0A1 LYS 638 H -0.08 0.20 -0.28 -0.55 8.42 7.71 1ja0A1 LYS 638 HA -0.05 0.07 0.46 -0.75 4.32 4.05 1ja0A1 LYS 638 HB2 -0.06 0.10 0.10 -0.04 1.87 1.96 1ja0A1 LYS 638 HB3 -0.05 0.07 0.16 -0.04 1.79 1.92 1ja0A1 LYS 638 HG2 -0.01 -0.06 -0.19 -0.04 1.46 1.17 1ja0A1 LYS 638 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.45 1ja0A1 LYS 638 HD2 -0.03 0.05 0.03 -0.04 1.69 1.70 1ja0A1 LYS 638 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1ja0A1 LYS 638 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1ja0A1 LYS 638 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1ja0A1 ASP 639 H -0.06 0.77 -0.02 -0.55 8.40 8.55 1ja0A1 ASP 639 HA -0.03 0.05 0.41 -0.75 4.63 4.30 1ja0A1 ASP 639 HB2 -0.09 -0.00 0.08 -0.04 2.71 2.65 1ja0A1 ASP 639 HB3 -0.07 -0.08 -0.06 -0.04 2.70 2.46 1ja0A1 VAL 640 H -0.06 0.93 0.03 -0.55 8.24 8.58 1ja0A1 VAL 640 HA -0.13 -0.09 0.33 -0.75 4.13 3.48 1ja0A1 VAL 640 HB 0.01 0.12 0.06 -0.04 2.12 2.27 1ja0A1 VAL 640 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 1ja0A1 VAL 640 HG23 -0.08 -0.03 0.00 -0.04 0.95 0.81 1ja0A1 GLN 641 H -0.04 0.31 -0.69 -0.55 8.47 7.50 1ja0A1 GLN 641 HA 0.09 0.07 0.50 -0.75 4.36 4.27 1ja0A1 GLN 641 HB2 -0.06 0.28 0.19 -0.04 2.15 2.51 1ja0A1 GLN 641 HB3 -0.26 0.00 0.06 -0.04 2.02 1.78 1ja0A1 GLN 641 HG2 -0.51 -0.04 -0.04 -0.04 2.40 1.76 1ja0A1 GLN 641 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.30 1ja0A1 GLN 641 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.84 1ja0A1 GLN 641 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 1ja0A1 ASN 642 H -0.09 0.55 0.08 -0.55 8.53 8.53 1ja0A1 ASN 642 HA 0.11 -0.00 0.35 -0.75 4.76 4.46 1ja0A1 ASN 642 HB2 0.02 0.07 0.11 -0.04 2.88 3.04 1ja0A1 ASN 642 HB3 0.13 -0.03 0.03 -0.04 2.79 2.87 1ja0A1 ASN 642 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.96 1ja0A1 ASN 642 HD22 0.03 -0.05 -0.00 -0.04 7.74 7.68 1ja0A1 THR 643 H -0.08 0.41 -0.42 -0.55 8.28 7.65 1ja0A1 THR 643 HA -0.04 0.02 0.34 -0.75 4.39 3.96 1ja0A1 THR 643 HB -0.20 0.08 0.06 -0.04 4.32 4.22 1ja0A1 THR 643 HG23 -0.41 0.00 -0.23 -0.04 1.22 0.54 1ja0A1 PHE 644 H -0.06 0.40 -0.17 -0.55 8.34 7.96 1ja0A1 PHE 644 HA 0.00 0.00 0.36 -0.75 4.62 4.23 1ja0A1 PHE 644 HB2 -0.03 0.12 0.19 -0.04 3.15 3.39 1ja0A1 PHE 644 HB3 0.11 -0.01 -0.03 -0.04 3.06 3.08 1ja0A1 PHE 644 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1ja0A1 PHE 644 HE2 -0.15 -0.02 -0.10 -0.04 7.38 7.07 1ja0A1 PHE 644 HZ -0.21 -0.01 -0.10 -0.04 7.32 6.96 1ja0A1 TYR 645 H 0.01 0.46 -0.27 -0.55 8.29 7.94 1ja0A1 TYR 645 HA 0.11 0.04 0.31 -0.75 4.56 4.26 1ja0A1 TYR 645 HB2 0.14 0.16 0.15 -0.04 3.06 3.47 1ja0A1 TYR 645 HB3 0.07 -0.10 -0.08 -0.04 2.98 2.83 1ja0A1 TYR 645 HD2 0.10 0.02 -0.09 -0.04 7.15 7.14 1ja0A1 TYR 645 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.78 1ja0A1 ASP 646 H 0.18 0.71 -0.04 -0.55 8.40 8.70 1ja0A1 ASP 646 HA 0.11 -0.04 0.32 -0.75 4.63 4.27 1ja0A1 ASP 646 HB2 0.04 0.14 0.17 -0.04 2.71 3.01 1ja0A1 ASP 646 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.61 1ja0A1 ILE 647 H 0.06 0.44 -0.35 -0.55 8.25 7.85 1ja0A1 ILE 647 HA -0.06 0.00 0.46 -0.75 4.18 3.83 1ja0A1 ILE 647 HB 0.13 0.07 0.18 -0.04 1.89 2.23 1ja0A1 ILE 647 HG12 -0.12 -0.04 -0.03 -0.04 1.49 1.26 1ja0A1 ILE 647 HG13 -0.10 0.15 -0.11 -0.04 1.21 1.11 1ja0A1 ILE 647 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1ja0A1 ILE 647 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.43 1ja0A1 VAL 648 H 0.12 0.52 0.06 -0.55 8.24 8.40 1ja0A1 VAL 648 HA -0.34 0.00 0.30 -0.75 4.13 3.34 1ja0A1 VAL 648 HB 0.08 0.01 0.17 -0.04 2.12 2.34 1ja0A1 VAL 648 HG13 -0.30 0.00 -0.08 -0.04 0.97 0.55 1ja0A1 VAL 648 HG23 0.33 0.01 0.05 -0.04 0.95 1.29 1ja0A1 ALA 649 H 0.01 0.67 -0.20 -0.55 8.40 8.33 1ja0A1 ALA 649 HA -0.07 0.04 0.34 -0.75 4.34 3.90 1ja0A1 ALA 649 HB3 0.05 -0.06 0.01 -0.04 1.41 1.37 1ja0A1 GLU 650 H -0.08 0.55 -0.49 -0.55 8.60 8.04 1ja0A1 GLU 650 HA -0.08 0.02 0.75 -0.75 4.29 4.22 1ja0A1 GLU 650 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 1ja0A1 GLU 650 HB3 0.25 0.04 0.17 -0.04 1.99 2.41 1ja0A1 GLU 650 HG2 -0.18 -0.03 -0.16 -0.04 2.34 1.94 1ja0A1 GLU 650 HG3 -0.05 -0.06 0.04 -0.04 2.34 2.22 1ja0A1 PHE 651 H -0.16 0.39 0.06 -0.55 8.34 8.07 1ja0A1 PHE 651 HA -0.51 -0.01 0.59 -0.75 4.62 3.94 1ja0A1 PHE 651 HB2 -1.94 0.05 0.01 -0.04 3.15 1.22 1ja0A1 PHE 651 HB3 -2.09 -0.04 -0.01 -0.04 3.06 0.88 1ja0A1 PHE 651 HD2 -0.21 0.02 -0.02 -0.04 7.28 7.03 1ja0A1 PHE 651 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 1ja0A1 PHE 651 HZ -0.01 -0.09 -0.06 -0.04 7.32 7.12 1ja0A1 GLY 652 H -0.28 0.02 0.12 -0.55 8.43 7.74 1ja0A1 GLY 652 HA2 -0.04 -0.06 0.35 -0.51 4.01 3.75 1ja0A1 GLY 652 HA3 0.07 -0.02 0.37 -0.51 4.01 3.92 1ja0A1 PRO 653 HA -0.15 0.26 0.07 -0.51 4.44 4.11 1ja0A1 PRO 653 HB2 -0.06 -0.08 -0.07 -0.04 2.28 2.03 1ja0A1 PRO 653 HB3 -0.11 0.10 0.07 -0.04 2.02 2.03 1ja0A1 PRO 653 HG2 -0.05 -0.02 -0.04 -0.04 2.03 1.88 1ja0A1 PRO 653 HG3 -0.08 -0.03 0.02 -0.04 2.03 1.90 1ja0A1 PRO 653 HD2 -0.08 -0.02 0.11 -0.04 3.68 3.65 1ja0A1 PRO 653 HD3 -0.17 0.12 0.08 -0.04 3.65 3.63 1ja0A1 MET 654 H -0.06 0.56 0.26 -0.55 8.47 8.68 1ja0A1 MET 654 HA -0.01 -0.04 0.42 -0.75 4.52 4.14 1ja0A1 MET 654 HB2 0.01 -0.22 0.07 -0.04 2.15 1.97 1ja0A1 MET 654 HB3 0.01 0.20 0.05 -0.04 2.03 2.26 1ja0A1 MET 654 HG2 -0.08 0.22 -0.22 -0.04 2.63 2.51 1ja0A1 MET 654 HG3 -0.02 0.01 -0.23 -0.04 2.56 2.28 1ja0A1 MET 654 HE3 -0.02 0.07 -0.04 -0.04 2.10 2.07 1ja0A1 GLU 655 H 0.01 0.07 0.10 -0.55 8.60 8.24 1ja0A1 GLU 655 HA 0.02 0.12 0.44 -0.75 4.29 4.11 1ja0A1 GLU 655 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 1ja0A1 GLU 655 HB3 0.02 -0.13 0.03 -0.04 1.99 1.87 1ja0A1 GLU 655 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1ja0A1 GLU 655 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1ja0A1 HIS 656 H 0.11 0.13 0.15 -0.55 8.41 8.25 1ja0A1 HIS 656 HA -0.03 0.20 0.41 -0.75 4.63 4.46 1ja0A1 HIS 656 HB2 -0.02 0.11 0.17 -0.04 3.26 3.48 1ja0A1 HIS 656 HB3 -0.03 -0.20 0.27 -0.04 3.20 3.19 1ja0A1 HIS 656 HD2 -0.05 -0.01 0.02 -0.04 6.97 6.88 1ja0A1 HIS 656 HE1 0.07 0.01 -0.04 -0.04 7.75 7.74 1ja0A1 THR 657 H 0.07 0.15 0.06 -0.55 8.28 8.01 1ja0A1 THR 657 HA -0.27 0.03 0.32 -0.75 4.39 3.72 1ja0A1 THR 657 HB -0.00 -0.04 0.07 -0.04 4.32 4.31 1ja0A1 THR 657 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 1ja0A1 GLN 658 H -0.04 0.14 -0.79 -0.55 8.47 7.23 1ja0A1 GLN 658 HA -0.01 0.07 0.61 -0.75 4.36 4.28 1ja0A1 GLN 658 HB2 0.01 0.09 -0.02 -0.04 2.15 2.19 1ja0A1 GLN 658 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 1ja0A1 GLN 658 HG2 0.01 0.05 -0.05 -0.04 2.40 2.36 1ja0A1 GLN 658 HG3 -0.00 -0.14 -0.10 -0.04 2.39 2.11 1ja0A1 GLN 658 HE21 0.01 0.04 0.00 -0.04 6.97 6.99 1ja0A1 GLN 658 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1ja0A1 ALA 659 H -0.10 1.48 0.29 -0.55 8.40 9.52 1ja0A1 ALA 659 HA 0.05 0.16 0.59 -0.75 4.34 4.38 1ja0A1 ALA 659 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1ja0A1 VAL 660 H -0.36 0.24 -0.20 -0.55 8.24 7.37 1ja0A1 VAL 660 HA -0.53 0.06 0.36 -0.75 4.13 3.26 1ja0A1 VAL 660 HB -0.83 -0.01 0.00 -0.04 2.12 1.24 1ja0A1 VAL 660 HG13 -1.19 0.00 -0.12 -0.04 0.97 -0.38 1ja0A1 VAL 660 HG23 -0.27 0.10 -0.09 -0.04 0.95 0.66 1ja0A1 ASP 661 H -0.09 0.29 -0.30 -0.55 8.40 7.76 1ja0A1 ASP 661 HA -0.02 0.03 0.37 -0.75 4.63 4.25 1ja0A1 ASP 661 HB2 -0.03 0.07 0.13 -0.04 2.71 2.83 1ja0A1 ASP 661 HB3 0.02 0.08 0.04 -0.04 2.70 2.80 1ja0A1 TYR 662 H 0.17 0.22 -0.64 -0.55 8.29 7.48 1ja0A1 TYR 662 HA 0.05 0.05 0.37 -0.75 4.56 4.28 1ja0A1 TYR 662 HB2 0.09 0.13 0.17 -0.04 3.06 3.41 1ja0A1 TYR 662 HB3 0.11 0.12 0.21 -0.04 2.98 3.38 1ja0A1 TYR 662 HD2 0.16 -0.01 -0.24 -0.04 7.15 7.02 1ja0A1 TYR 662 HE2 0.18 -0.01 -0.06 -0.04 6.85 6.91 1ja0A1 VAL 663 H 0.30 0.58 -0.15 -0.55 8.24 8.43 1ja0A1 VAL 663 HA 0.25 0.08 0.40 -0.75 4.13 4.10 1ja0A1 VAL 663 HB 0.45 0.02 0.15 -0.04 2.12 2.70 1ja0A1 VAL 663 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 1ja0A1 VAL 663 HG23 0.41 0.05 -0.09 -0.04 0.95 1.28 1ja0A1 LYS 664 H 0.07 0.85 0.00 -0.55 8.42 8.80 1ja0A1 LYS 664 HA -0.07 -0.06 0.37 -0.75 4.32 3.80 1ja0A1 LYS 664 HB2 -0.01 0.10 0.09 -0.04 1.87 2.01 1ja0A1 LYS 664 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1ja0A1 LYS 664 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.35 1ja0A1 LYS 664 HG3 0.03 0.23 0.08 -0.04 1.46 1.75 1ja0A1 LYS 664 HD2 -0.04 -0.00 -0.12 -0.04 1.69 1.49 1ja0A1 LYS 664 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1ja0A1 LYS 664 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.79 1ja0A1 LYS 664 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1ja0A1 LYS 665 H -0.03 0.33 -1.04 -0.55 8.42 7.13 1ja0A1 LYS 665 HA -0.05 0.02 0.69 -0.75 4.32 4.22 1ja0A1 LYS 665 HB2 -0.05 0.05 0.08 -0.04 1.87 1.91 1ja0A1 LYS 665 HB3 -0.15 0.24 0.12 -0.04 1.79 1.96 1ja0A1 LYS 665 HG2 -0.14 0.03 0.03 -0.04 1.46 1.34 1ja0A1 LYS 665 HG3 -0.08 -0.10 0.19 -0.04 1.46 1.43 1ja0A1 LYS 665 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.61 1ja0A1 LYS 665 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1ja0A1 LYS 665 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1ja0A1 LYS 665 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1ja0A1 LEU 666 H -0.06 0.87 -0.06 -0.55 8.37 8.58 1ja0A1 LEU 666 HA -0.11 0.17 0.74 -0.75 4.35 4.39 1ja0A1 LEU 666 HB2 0.04 0.13 0.18 -0.04 1.64 1.94 1ja0A1 LEU 666 HB3 -0.02 -0.05 -0.11 -0.04 1.64 1.43 1ja0A1 LEU 666 HG -0.24 0.14 -0.04 -0.04 1.64 1.46 1ja0A1 LEU 666 HD13 0.21 -0.03 -0.05 -0.04 0.93 1.02 1ja0A1 LEU 666 HD23 -0.11 0.02 0.01 -0.04 0.89 0.77 1ja0A1 MET 667 H -0.07 0.31 -0.07 -0.55 8.47 8.09 1ja0A1 MET 667 HA 0.00 0.03 0.58 -0.75 4.52 4.37 1ja0A1 MET 667 HB2 -0.05 0.07 0.01 -0.04 2.15 2.14 1ja0A1 MET 667 HB3 -0.03 0.05 0.17 -0.04 2.03 2.17 1ja0A1 MET 667 HG2 -0.48 -0.02 -0.00 -0.04 2.63 2.09 1ja0A1 MET 667 HG3 -0.21 0.15 0.07 -0.04 2.56 2.53 1ja0A1 MET 667 HE3 -0.71 -0.02 -0.10 -0.04 2.10 1.23 1ja0A1 THR 668 H -0.04 0.15 -0.39 -0.55 8.28 7.45 1ja0A1 THR 668 HA -0.01 0.07 0.51 -0.75 4.39 4.20 1ja0A1 THR 668 HB -0.04 0.10 0.07 -0.04 4.32 4.42 1ja0A1 THR 668 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1ja0A1 LYS 669 H -0.06 0.17 -0.43 -0.55 8.42 7.54 1ja0A1 LYS 669 HA -0.04 0.13 0.59 -0.75 4.32 4.25 1ja0A1 LYS 669 HB2 -0.09 0.05 0.14 -0.04 1.87 1.93 1ja0A1 LYS 669 HB3 -0.05 -0.01 0.18 -0.04 1.79 1.87 1ja0A1 LYS 669 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.31 1ja0A1 LYS 669 HG3 -0.07 -0.00 0.07 -0.04 1.46 1.42 1ja0A1 LYS 669 HD2 -0.12 0.16 0.11 -0.04 1.69 1.80 1ja0A1 LYS 669 HD3 -0.08 -0.05 0.06 -0.04 1.68 1.57 1ja0A1 LYS 669 HE2 -0.06 -0.06 0.02 -0.04 2.99 2.85 1ja0A1 LYS 669 HE3 -0.07 -0.03 0.06 -0.04 2.99 2.91 1ja0A1 GLY 670 H -0.07 0.18 -0.84 -0.55 8.43 7.17 1ja0A1 GLY 670 HA2 -0.11 -0.00 0.22 -0.51 4.01 3.61 1ja0A1 GLY 670 HA3 -0.10 0.06 0.40 -0.51 4.01 3.86 1ja0A1 ARG 671 H -0.19 0.60 -0.05 -0.55 8.46 8.27 1ja0A1 ARG 671 HA -0.90 0.20 0.99 -0.75 4.34 3.88 1ja0A1 ARG 671 HB2 -0.15 -0.02 0.06 -0.04 1.90 1.76 1ja0A1 ARG 671 HB3 -0.15 0.10 0.17 -0.04 1.80 1.89 1ja0A1 ARG 671 HG2 -0.17 0.04 -0.19 -0.04 1.67 1.31 1ja0A1 ARG 671 HG3 -0.15 0.11 -0.30 -0.04 1.67 1.29 1ja0A1 ARG 671 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1ja0A1 ARG 671 HD3 -0.08 -0.06 0.01 -0.04 3.22 3.04 1ja0A1 TYR 672 H -0.11 0.17 -0.12 -0.55 8.29 7.67 1ja0A1 TYR 672 HA -0.28 0.21 0.83 -0.75 4.56 4.56 1ja0A1 TYR 672 HB2 -0.19 0.05 -0.30 -0.04 3.06 2.58 1ja0A1 TYR 672 HB3 -0.12 -0.13 -0.01 -0.04 2.98 2.68 1ja0A1 TYR 672 HD2 -0.15 0.04 -0.36 -0.04 7.15 6.63 1ja0A1 TYR 672 HE2 -0.13 -0.05 -0.14 -0.04 6.85 6.50 1ja0A1 SER 673 H -0.31 0.94 0.30 -0.55 8.46 8.84 1ja0A1 SER 673 HA 0.12 0.12 0.98 -0.75 4.49 4.95 1ja0A1 SER 673 HB2 -0.27 -0.03 0.11 -0.04 3.95 3.72 1ja0A1 SER 673 HB3 0.14 -0.03 0.03 -0.04 3.93 4.02 1ja0A1 LEU 674 H 0.26 0.18 0.24 -0.55 8.37 8.50 1ja0A1 LEU 674 HA 0.30 0.28 0.94 -0.75 4.35 5.11 1ja0A1 LEU 674 HB2 0.15 -0.02 0.06 -0.04 1.64 1.79 1ja0A1 LEU 674 HB3 0.11 -0.13 0.02 -0.04 1.64 1.59 1ja0A1 LEU 674 HG 0.27 0.09 -0.28 -0.04 1.64 1.68 1ja0A1 LEU 674 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1ja0A1 LEU 674 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1ja0A1 ASP 675 H 0.04 0.25 -0.02 -0.55 8.40 8.11 1ja0A1 ASP 675 HA -0.03 0.04 0.50 -0.75 4.63 4.40 1ja0A1 ASP 675 HB2 -0.90 0.11 -0.19 -0.04 2.71 1.69 1ja0A1 ASP 675 HB3 -0.80 -0.03 0.22 -0.04 2.70 2.06 1ja0A1 VAL 676 H 0.01 0.24 -0.01 -0.55 8.24 7.92 1ja0A1 VAL 676 HA -0.08 0.28 0.74 -0.75 4.13 4.32 1ja0A1 VAL 676 HB -0.13 -0.09 -0.10 -0.04 2.12 1.77 1ja0A1 VAL 676 HG13 -0.04 -0.03 -0.39 -0.04 0.97 0.46 1ja0A1 VAL 676 HG23 -0.14 0.02 -0.01 -0.04 0.95 0.78