============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. TYR 2 0.840 -36.720 122.402 -4.782 -99.200 -91.000 PHE 5 1.000 -37.440 114.885 -3.516 -99.200 -91.000 PHE 17 1.000 -29.179 109.706 -3.983 -99.200 -91.000 TRP 19 1.040 -24.753 117.919 -5.956 -99.200 -91.000 TRP6 19 1.020 -24.972 120.276 -6.018 -99.200 -91.000 TRP 22 1.040 -28.332 112.877 -9.303 -99.200 -91.000 TRP6 22 1.020 -29.226 110.688 -9.347 -99.200 -91.000 PHE 40 1.000 -28.435 101.966 1.225 -99.200 -91.000 TYR 54 0.840 -44.239 88.635 -2.996 -99.200 -91.000 TYR 76 0.840 -50.820 95.325 -13.413 -99.200 -91.000 TRP 81 1.040 -41.680 91.865 -14.876 -99.200 -91.000 TRP6 81 1.020 -39.556 92.574 -14.109 -99.200 -91.000 PHE 85 1.000 -32.070 99.794 -12.247 -99.200 -91.000 TYR 87 0.840 -34.322 101.213 -21.862 -99.200 -91.000 PHE 92 1.000 -45.816 90.378 -13.878 -99.200 -91.000 TYR 96 0.840 -45.399 88.181 -8.512 -99.200 -91.000 PHE 112 1.000 -46.199 98.738 0.376 -99.200 -91.000 TYR 117 0.840 -38.789 91.666 -2.304 -99.200 -91.000 PHE 129 1.000 -24.519 86.643 20.157 -99.200 -91.000 TYR 131 0.840 -20.113 86.389 25.900 -99.200 -91.000 PHE 167 1.000 -6.847 88.649 26.143 -99.200 -91.000 HIS 174 0.900 -12.151 78.936 29.676 -99.200 -91.000 TYR 185 0.840 -8.068 71.698 23.953 -99.200 -91.000 PHE 187 1.000 -4.138 76.700 21.807 -99.200 -91.000 PHE 210 1.000 -12.728 73.865 21.896 -99.200 -91.000 TRP 233 1.040 0.848 83.523 33.858 -99.200 -91.000 TRP6 233 1.020 2.715 82.092 34.059 -99.200 -91.000 PHE 260 1.000 -20.344 76.597 13.969 -99.200 -91.000 PHE 270 1.000 -16.576 91.865 26.558 -99.200 -91.000 TRP 294 1.040 -3.032 111.525 17.623 -99.200 -91.000 TRP6 294 1.020 -2.963 110.035 15.790 -99.200 -91.000 HIS 295 0.900 2.743 116.630 20.349 -99.200 -91.000 TYR 304 0.840 6.758 97.817 20.885 -99.200 -91.000 HIS 311 0.900 -1.790 90.300 15.034 -99.200 -91.000 PHE 312 1.000 -4.566 93.867 17.251 -99.200 -91.000 HIS 324 0.900 -16.939 84.141 11.384 -99.200 -91.000 TYR 329 0.840 -18.310 95.408 23.526 -99.200 -91.000 TYR 351 0.840 -22.433 97.096 17.832 -99.200 -91.000 PHE 358 1.000 -14.055 96.249 30.745 -99.200 -91.000 PHE 363 1.000 -18.609 97.465 29.617 -99.200 -91.000 PHE 367 1.000 -21.815 93.678 27.106 -99.200 -91.000 PHE 371 1.000 -25.542 91.679 23.804 -99.200 -91.000 HIS 376 0.900 -42.446 90.766 15.685 -99.200 -91.000 PHE 379 1.000 -29.951 89.654 20.853 -99.200 -91.000 PHE 383 1.000 -25.466 88.887 13.656 -99.200 -91.000 TRP 427 1.040 -18.961 98.505 -1.627 -99.200 -91.000 TRP6 427 1.020 -20.532 98.948 -3.340 -99.200 -91.000 TYR 441 0.840 -18.280 109.596 -1.416 -99.200 -91.000 PHE 442 1.000 -24.483 106.409 -6.059 -99.200 -91.000 PHE 453 1.000 -28.628 102.711 -2.717 -99.200 -91.000 TYR 457 0.840 -30.919 91.882 6.952 -99.200 -91.000 HIS 459 0.900 -34.437 89.597 11.630 -99.200 -91.000 TRP 475 1.040 -31.345 111.262 -16.187 -99.200 -91.000 TRP6 475 1.020 -29.129 111.149 -15.357 -99.200 -91.000 PHE 489 1.000 -25.219 121.590 -1.747 -99.200 -91.000 TYR 504 0.840 -10.769 106.236 2.368 -99.200 -91.000 TRP 514 1.040 -10.355 117.760 -1.935 -99.200 -91.000 TRP6 514 1.020 -12.126 116.979 -0.583 -99.200 -91.000 PHE 526 1.000 -23.367 125.228 -7.589 -99.200 -91.000 TYR 529 0.840 -19.019 135.751 -7.173 -99.200 -91.000 HIS 530 0.900 -22.117 143.326 -8.091 -99.200 -91.000 PHE 537 1.000 -20.315 134.023 -1.409 -99.200 -91.000 PHE 539 1.000 -22.824 129.779 -1.059 -99.200 -91.000 PHE 543 1.000 -25.715 125.716 -3.035 -99.200 -91.000 TYR 546 0.840 -20.301 122.793 1.526 -99.200 -91.000 PHE 549 1.000 -24.138 122.387 8.549 -99.200 -91.000 PHE 551 1.000 -15.390 128.288 12.470 -99.200 -91.000 HIS 552 0.900 -19.037 125.046 14.046 -99.200 -91.000 PHE 558 1.000 -15.376 113.899 14.026 -99.200 -91.000 PHE 562 1.000 -0.209 116.355 16.264 -99.200 -91.000 TYR 571 0.840 -15.317 106.297 21.262 -99.200 -91.000 TYR 572 0.840 -13.473 111.851 20.023 -99.200 -91.000 HIS 574 0.900 -16.130 102.275 15.276 -99.200 -91.000 HIS 575 0.900 -18.696 105.145 18.073 -99.200 -91.000 PHE 576 1.000 -18.440 112.364 10.383 -99.200 -91.000 TYR 593 0.840 -31.799 122.323 22.461 -99.200 -91.000 TYR 595 0.840 -32.326 123.856 29.224 -99.200 -91.000 PHE 597 1.000 -34.963 132.029 37.197 -99.200 -91.000 PHE 622 1.000 -23.285 109.925 18.406 -99.200 -91.000 PHE 623 1.000 -18.144 111.199 19.199 -99.200 -91.000 TYR 628 0.840 -20.819 127.441 31.763 -99.200 -91.000 HIS 629 0.900 -25.954 124.399 36.319 -99.200 -91.000 PHE 638 1.000 -31.594 128.460 41.535 -99.200 -91.000 HIS 640 0.900 -41.015 123.970 38.119 -99.200 -91.000 HIS 654 0.900 -31.205 106.277 29.551 -99.200 -91.000 PHE 657 1.000 -23.480 101.066 20.863 -99.200 -91.000 TYR 662 0.840 -25.217 114.672 33.014 -99.200 -91.000 HIS 667 0.900 -17.029 132.078 35.381 -99.200 -91.000 PHE 674 1.000 -14.201 117.849 28.319 -99.200 -91.000 PHE 687 1.000 -13.830 129.053 7.186 -99.200 -91.000 HIS 690 0.900 -8.186 133.771 3.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nupA1 THR 3 HA -0.13 -0.02 0.28 -0.75 4.39 3.77 2nupA1 THR 3 HB -0.01 0.06 0.14 -0.04 4.32 4.47 2nupA1 THR 3 HG23 0.04 -0.16 -0.02 -0.04 1.22 1.04 2nupA1 TYR 4 H -0.09 0.18 0.14 -0.55 8.29 7.97 2nupA1 TYR 4 HA -0.00 0.12 0.39 -0.75 4.56 4.32 2nupA1 TYR 4 HB2 0.01 -0.03 0.10 -0.04 3.06 3.10 2nupA1 TYR 4 HB3 -0.00 0.10 0.11 -0.04 2.98 3.15 2nupA1 TYR 4 HD2 -0.09 -0.03 0.06 -0.04 7.15 7.04 2nupA1 TYR 4 HE2 -0.07 -0.02 -0.00 -0.04 6.85 6.71 2nupA1 LEU 5 H 0.10 0.01 -0.38 -0.55 8.37 7.56 2nupA1 LEU 5 HA 0.08 0.15 0.62 -0.75 4.35 4.44 2nupA1 LEU 5 HB2 0.05 -0.04 0.09 -0.04 1.64 1.69 2nupA1 LEU 5 HB3 0.03 0.05 -0.02 -0.04 1.64 1.67 2nupA1 LEU 5 HG 0.08 -0.04 -0.00 -0.04 1.64 1.63 2nupA1 LEU 5 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2nupA1 LEU 5 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 2nupA1 GLU 6 H 0.04 0.09 -0.05 -0.55 8.60 8.14 2nupA1 GLU 6 HA 0.01 0.02 0.39 -0.75 4.29 3.96 2nupA1 GLU 6 HB2 0.03 0.20 0.12 -0.04 2.09 2.39 2nupA1 GLU 6 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2nupA1 GLU 6 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 2nupA1 GLU 6 HG3 0.01 -0.13 0.13 -0.04 2.34 2.31 2nupA1 PHE 7 H 0.17 0.49 -0.39 -0.55 8.34 8.06 2nupA1 PHE 7 HA -0.03 0.02 0.32 -0.75 4.62 4.18 2nupA1 PHE 7 HB2 -0.06 0.05 0.05 -0.04 3.15 3.15 2nupA1 PHE 7 HB3 0.02 0.18 0.14 -0.04 3.06 3.35 2nupA1 PHE 7 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 2nupA1 PHE 7 HE2 -0.09 -0.00 0.01 -0.04 7.38 7.26 2nupA1 PHE 7 HZ -0.15 0.04 0.05 -0.04 7.32 7.23 2nupA1 ILE 8 H 0.18 0.44 -0.03 -0.55 8.25 8.28 2nupA1 ILE 8 HA -0.05 0.03 0.45 -0.75 4.18 3.85 2nupA1 ILE 8 HB 0.02 0.01 0.21 -0.04 1.89 2.09 2nupA1 ILE 8 HG12 0.14 -0.03 0.09 -0.04 1.49 1.64 2nupA1 ILE 8 HG13 0.19 0.52 0.30 -0.04 1.21 2.18 2nupA1 ILE 8 HG23 -0.03 -0.03 -0.01 -0.04 0.93 0.83 2nupA1 ILE 8 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.82 2nupA1 GLN 9 H -0.01 0.62 -0.16 -0.55 8.47 8.37 2nupA1 GLN 9 HA -0.05 -0.01 0.39 -0.75 4.36 3.94 2nupA1 GLN 9 HB2 -0.02 0.09 0.21 -0.04 2.15 2.39 2nupA1 GLN 9 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 2nupA1 GLN 9 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.29 2nupA1 GLN 9 HG3 0.00 0.53 0.04 -0.04 2.39 2.92 2nupA1 GLN 9 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2nupA1 GLN 9 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 2nupA1 GLN 10 H -0.07 0.74 0.11 -0.55 8.47 8.70 2nupA1 GLN 10 HA -0.06 0.01 0.48 -0.75 4.36 4.03 2nupA1 GLN 10 HB2 -0.12 0.07 0.10 -0.04 2.15 2.16 2nupA1 GLN 10 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.98 2nupA1 GLN 10 HG2 -0.03 -0.05 0.07 -0.04 2.40 2.34 2nupA1 GLN 10 HG3 -0.03 0.20 0.17 -0.04 2.39 2.68 2nupA1 GLN 10 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 2nupA1 GLN 10 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2nupA1 ASN 11 H -0.24 0.51 -0.25 -0.55 8.53 8.00 2nupA1 ASN 11 HA -0.16 0.07 0.65 -0.75 4.76 4.57 2nupA1 ASN 11 HB2 -0.39 0.16 0.16 -0.04 2.88 2.77 2nupA1 ASN 11 HB3 -0.20 -0.04 0.04 -0.04 2.79 2.55 2nupA1 ASN 11 HD21 -0.96 -0.07 0.01 -0.04 7.03 5.97 2nupA1 ASN 11 HD22 -1.00 0.40 0.12 -0.04 7.74 7.23 2nupA1 GLU 12 H -0.10 0.41 -0.08 -0.55 8.60 8.28 2nupA1 GLU 12 HA -0.06 -0.01 0.69 -0.75 4.29 4.15 2nupA1 GLU 12 HB2 -0.07 0.07 0.12 -0.04 2.09 2.17 2nupA1 GLU 12 HB3 -0.07 0.06 0.18 -0.04 1.99 2.12 2nupA1 GLU 12 HG2 -0.08 0.04 -0.19 -0.04 2.34 2.07 2nupA1 GLU 12 HG3 -0.09 -0.00 -0.07 -0.04 2.34 2.14 2nupA1 GLU 13 H -0.07 0.38 -0.04 -0.55 8.60 8.32 2nupA1 GLU 13 HA -0.05 0.06 0.49 -0.75 4.29 4.03 2nupA1 GLU 13 HB2 -0.05 0.02 0.20 -0.04 2.09 2.22 2nupA1 GLU 13 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 2nupA1 GLU 13 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 2nupA1 GLU 13 HG3 -0.04 0.03 0.05 -0.04 2.34 2.33 2nupA1 ARG 14 H -0.06 0.23 -0.23 -0.55 8.46 7.85 2nupA1 ARG 14 HA -0.01 0.17 0.76 -0.75 4.34 4.50 2nupA1 ARG 14 HB2 -0.03 -0.05 0.14 -0.04 1.90 1.92 2nupA1 ARG 14 HB3 -0.04 -0.06 0.17 -0.04 1.80 1.83 2nupA1 ARG 14 HG2 0.02 0.12 -0.07 -0.04 1.67 1.70 2nupA1 ARG 14 HG3 0.02 -0.02 0.12 -0.04 1.67 1.75 2nupA1 ARG 14 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.06 2nupA1 ARG 14 HD3 0.03 0.13 0.08 -0.04 3.22 3.41 2nupA1 ASP 15 H -0.03 0.37 -0.03 -0.55 8.40 8.15 2nupA1 ASP 15 HA 0.02 0.28 0.86 -0.75 4.63 5.03 2nupA1 ASP 15 HB2 0.01 0.11 0.13 -0.04 2.71 2.93 2nupA1 ASP 15 HB3 0.08 -0.10 0.10 -0.04 2.70 2.73 2nupA1 GLY 16 H -0.06 0.24 -0.43 -0.55 8.43 7.64 2nupA1 GLY 16 HA2 -0.11 0.20 0.40 -0.51 4.01 3.99 2nupA1 GLY 16 HA3 -0.15 0.06 0.32 -0.51 4.01 3.73 2nupA1 VAL 17 H -0.03 0.17 -0.27 -0.55 8.24 7.56 2nupA1 VAL 17 HA -0.08 0.38 1.09 -0.75 4.13 4.76 2nupA1 VAL 17 HB 0.03 0.20 -0.15 -0.04 2.12 2.16 2nupA1 VAL 17 HG13 0.21 -0.03 -0.21 -0.04 0.97 0.90 2nupA1 VAL 17 HG23 -0.11 -0.05 -0.17 -0.04 0.95 0.59 2nupA1 ARG 18 H -0.11 0.33 0.12 -0.55 8.46 8.24 2nupA1 ARG 18 HA 0.09 0.08 0.62 -0.75 4.34 4.38 2nupA1 ARG 18 HB2 -0.10 0.00 0.09 -0.04 1.90 1.85 2nupA1 ARG 18 HB3 -0.07 -0.05 0.05 -0.04 1.80 1.69 2nupA1 ARG 18 HG2 -0.04 0.04 0.18 -0.04 1.67 1.81 2nupA1 ARG 18 HG3 -0.06 0.19 -0.37 -0.04 1.67 1.39 2nupA1 ARG 18 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 2nupA1 ARG 18 HD3 -0.10 -0.08 -0.03 -0.04 3.22 2.97 2nupA1 PHE 19 H 0.41 0.14 0.07 -0.55 8.34 8.40 2nupA1 PHE 19 HA 0.06 0.38 1.03 -0.75 4.62 5.34 2nupA1 PHE 19 HB2 0.17 -0.04 -0.06 -0.04 3.15 3.17 2nupA1 PHE 19 HB3 0.31 -0.06 0.10 -0.04 3.06 3.36 2nupA1 PHE 19 HD2 0.20 -0.04 -0.12 -0.04 7.28 7.27 2nupA1 PHE 19 HE2 -0.09 0.01 -0.19 -0.04 7.38 7.08 2nupA1 PHE 19 HZ 0.21 0.01 -0.17 -0.04 7.32 7.33 2nupA1 SER 20 H 0.20 0.47 0.35 -0.55 8.46 8.93 2nupA1 SER 20 HA -0.26 0.01 0.46 -0.75 4.49 3.95 2nupA1 SER 20 HB2 -0.17 0.00 0.02 -0.04 3.95 3.76 2nupA1 SER 20 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 2nupA1 TRP 21 H 0.51 0.16 -0.07 -0.55 7.97 8.03 2nupA1 TRP 21 HA 0.17 0.23 0.64 -0.75 4.62 4.91 2nupA1 TRP 21 HB2 0.45 -0.05 0.03 -0.04 3.23 3.62 2nupA1 TRP 21 HB3 0.26 0.08 0.05 -0.04 3.23 3.58 2nupA1 TRP 21 HD1 0.22 -0.08 -0.22 -0.04 7.22 7.10 2nupA1 TRP 21 HE1 0.17 0.37 -0.07 -0.04 10.20 10.63 2nupA1 TRP 21 HE3 0.13 0.11 -0.02 -0.04 7.59 7.76 2nupA1 TRP 21 HZ2 -0.23 -0.13 0.02 -0.04 7.44 7.07 2nupA1 TRP 21 HZ3 -0.19 0.03 -0.16 -0.04 7.13 6.76 2nupA1 TRP 21 HH2 -1.30 -0.02 -0.04 -0.04 7.19 5.79 2nupA1 ASN 22 H 0.19 0.45 0.16 -0.55 8.53 8.78 2nupA1 ASN 22 HA -0.17 0.16 0.77 -0.75 4.76 4.76 2nupA1 ASN 22 HB2 0.02 0.03 0.13 -0.04 2.88 3.01 2nupA1 ASN 22 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 2nupA1 ASN 22 HD21 0.14 -0.04 -0.05 -0.04 7.03 7.04 2nupA1 ASN 22 HD22 0.12 0.11 0.00 -0.04 7.74 7.94 2nupA1 VAL 23 H 0.08 0.25 -0.16 -0.55 8.24 7.85 2nupA1 VAL 23 HA -0.40 0.28 0.69 -0.75 4.13 3.94 2nupA1 VAL 23 HB 0.05 -0.03 -0.10 -0.04 2.12 1.99 2nupA1 VAL 23 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 2nupA1 VAL 23 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 2nupA1 TRP 24 H -0.09 0.46 0.15 -0.55 7.97 7.95 2nupA1 TRP 24 HA 0.02 0.30 1.02 -0.75 4.62 5.21 2nupA1 TRP 24 HB2 -0.25 -0.05 -0.12 -0.04 3.23 2.76 2nupA1 TRP 24 HB3 0.12 0.08 -0.02 -0.04 3.23 3.37 2nupA1 TRP 24 HD1 0.10 0.16 -0.34 -0.04 7.22 7.10 2nupA1 TRP 24 HE1 0.08 0.32 -0.03 -0.04 10.20 10.53 2nupA1 TRP 24 HE3 -1.10 -0.04 -0.16 -0.04 7.59 6.25 2nupA1 TRP 24 HZ2 -1.02 0.03 -0.14 -0.04 7.44 6.26 2nupA1 TRP 24 HZ3 -0.46 -0.11 -0.32 -0.04 7.13 6.20 2nupA1 TRP 24 HH2 -0.40 0.02 -0.24 -0.04 7.19 6.53 2nupA1 PRO 25 HA 0.15 -0.07 0.46 -0.51 4.44 4.47 2nupA1 PRO 25 HB2 0.09 0.04 -0.01 -0.04 2.28 2.36 2nupA1 PRO 25 HB3 0.05 0.08 -0.13 -0.04 2.02 1.98 2nupA1 PRO 25 HG2 0.22 0.04 0.13 -0.04 2.03 2.38 2nupA1 PRO 25 HG3 0.07 0.13 0.07 -0.04 2.03 2.26 2nupA1 PRO 25 HD2 0.29 0.11 0.18 -0.04 3.68 4.23 2nupA1 PRO 25 HD3 0.08 0.20 0.14 -0.04 3.65 4.02 2nupA1 SER 26 H 0.15 0.09 0.24 -0.55 8.46 8.39 2nupA1 SER 26 HA -0.13 0.17 0.60 -0.75 4.49 4.38 2nupA1 SER 26 HB2 -0.06 -0.01 0.16 -0.04 3.95 4.00 2nupA1 SER 26 HB3 0.18 0.05 0.13 -0.04 3.93 4.25 2nupA1 SER 27 H 0.03 -0.01 -0.18 -0.55 8.46 7.75 2nupA1 SER 27 HA -0.06 0.33 0.94 -0.75 4.49 4.95 2nupA1 SER 27 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.97 2nupA1 SER 27 HB3 -0.01 0.08 -0.08 -0.04 3.93 3.87 2nupA1 ARG 28 H -0.02 0.21 0.16 -0.55 8.46 8.26 2nupA1 ARG 28 HA 0.00 0.22 0.53 -0.75 4.34 4.33 2nupA1 ARG 28 HB2 -0.02 0.09 0.11 -0.04 1.90 2.04 2nupA1 ARG 28 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.83 2nupA1 ARG 28 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.53 2nupA1 ARG 28 HG3 0.01 0.07 0.09 -0.04 1.67 1.79 2nupA1 ARG 28 HD2 0.00 0.04 0.02 -0.04 3.22 3.23 2nupA1 ARG 28 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2nupA1 LEU 29 H -0.00 0.06 -0.09 -0.55 8.37 7.78 2nupA1 LEU 29 HA 0.00 0.19 0.49 -0.75 4.35 4.27 2nupA1 LEU 29 HB2 -0.00 -0.03 -0.01 -0.04 1.64 1.55 2nupA1 LEU 29 HB3 -0.00 0.08 0.10 -0.04 1.64 1.78 2nupA1 LEU 29 HG -0.01 -0.10 0.03 -0.04 1.64 1.52 2nupA1 LEU 29 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2nupA1 LEU 29 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 2nupA1 GLU 30 H 0.01 0.04 -0.63 -0.55 8.60 7.47 2nupA1 GLU 30 HA -0.00 0.28 0.80 -0.75 4.29 4.61 2nupA1 GLU 30 HB2 0.01 -0.14 -0.11 -0.04 2.09 1.81 2nupA1 GLU 30 HB3 0.02 0.01 -0.08 -0.04 1.99 1.90 2nupA1 GLU 30 HG2 -0.00 -0.08 -0.13 -0.04 2.34 2.09 2nupA1 GLU 30 HG3 -0.03 0.10 -0.07 -0.04 2.34 2.30 2nupA1 ALA 31 H 0.02 0.19 0.00 -0.55 8.40 8.08 2nupA1 ALA 31 HA 0.04 0.05 0.44 -0.75 4.34 4.11 2nupA1 ALA 31 HB3 0.05 0.03 0.17 -0.04 1.41 1.62 2nupA1 THR 32 H 0.03 0.25 -0.12 -0.55 8.28 7.88 2nupA1 THR 32 HA 0.05 0.10 0.40 -0.75 4.39 4.19 2nupA1 THR 32 HB 0.02 -0.02 -0.01 -0.04 4.32 4.28 2nupA1 THR 32 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.15 2nupA1 ARG 33 H 0.02 -0.01 -0.67 -0.55 8.46 7.25 2nupA1 ARG 33 HA 0.04 0.18 0.58 -0.75 4.34 4.39 2nupA1 ARG 33 HB2 -0.00 0.00 0.06 -0.04 1.90 1.93 2nupA1 ARG 33 HB3 0.01 -0.02 0.14 -0.04 1.80 1.88 2nupA1 ARG 33 HG2 0.02 0.02 -0.12 -0.04 1.67 1.56 2nupA1 ARG 33 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.52 2nupA1 ARG 33 HD2 -0.01 0.05 0.06 -0.04 3.22 3.28 2nupA1 ARG 33 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19 2nupA1 MET 34 H 0.05 0.29 -0.70 -0.55 8.47 7.56 2nupA1 MET 34 HA -0.01 -0.05 0.49 -0.75 4.52 4.19 2nupA1 MET 34 HB2 0.01 0.22 0.15 -0.04 2.15 2.49 2nupA1 MET 34 HB3 0.09 -0.01 -0.05 -0.04 2.03 2.01 2nupA1 MET 34 HG2 -0.05 -0.11 0.01 -0.04 2.63 2.43 2nupA1 MET 34 HG3 -0.00 0.21 -0.11 -0.04 2.56 2.62 2nupA1 MET 34 HE3 -0.09 0.02 -0.05 -0.04 2.10 1.94 2nupA1 VAL 35 H 0.19 0.05 0.11 -0.55 8.24 8.04 2nupA1 VAL 35 HA 0.17 0.15 0.48 -0.75 4.13 4.18 2nupA1 VAL 35 HB 0.31 -0.07 0.06 -0.04 2.12 2.38 2nupA1 VAL 35 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.01 2nupA1 VAL 35 HG23 0.29 0.01 -0.01 -0.04 0.95 1.20 2nupA1 VAL 36 H 0.50 0.06 0.02 -0.55 8.24 8.27 2nupA1 VAL 36 HA 0.34 0.22 0.79 -0.75 4.13 4.72 2nupA1 VAL 36 HB 0.60 -0.07 0.06 -0.04 2.12 2.68 2nupA1 VAL 36 HG13 0.29 0.04 -0.10 -0.04 0.97 1.16 2nupA1 VAL 36 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 2nupA1 PRO 37 HA 0.28 0.04 0.33 -0.51 4.44 4.57 2nupA1 PRO 37 HB2 0.34 0.10 -0.13 -0.04 2.28 2.54 2nupA1 PRO 37 HB3 0.29 0.05 0.02 -0.04 2.02 2.34 2nupA1 PRO 37 HG2 0.40 -0.03 -0.08 -0.04 2.03 2.28 2nupA1 PRO 37 HG3 0.43 0.05 -0.04 -0.04 2.03 2.44 2nupA1 PRO 37 HD2 0.38 0.04 0.15 -0.04 3.68 4.22 2nupA1 PRO 37 HD3 0.37 0.23 0.05 -0.04 3.65 4.25 2nupA1 VAL 38 H 0.20 0.16 0.13 -0.55 8.24 8.18 2nupA1 VAL 38 HA 0.48 0.00 0.53 -0.75 4.13 4.39 2nupA1 VAL 38 HB 0.01 0.01 0.05 -0.04 2.12 2.15 2nupA1 VAL 38 HG13 -0.40 -0.00 -0.14 -0.04 0.97 0.39 2nupA1 VAL 38 HG23 -0.02 0.00 0.04 -0.04 0.95 0.93 2nupA1 ALA 39 H 0.25 0.03 0.33 -0.55 8.40 8.47 2nupA1 ALA 39 HA 0.09 0.31 0.97 -0.75 4.34 4.95 2nupA1 ALA 39 HB3 -0.34 0.00 -0.13 -0.04 1.41 0.90 2nupA1 ALA 40 H -0.20 0.53 0.32 -0.55 8.40 8.50 2nupA1 ALA 40 HA -0.41 0.25 0.84 -0.75 4.34 4.26 2nupA1 ALA 40 HB3 -0.80 -0.00 -0.14 -0.04 1.41 0.43 2nupA1 LEU 41 H -0.21 0.60 0.24 -0.55 8.37 8.44 2nupA1 LEU 41 HA -0.18 0.24 0.75 -0.75 4.35 4.40 2nupA1 LEU 41 HB2 -0.17 0.02 0.19 -0.04 1.64 1.64 2nupA1 LEU 41 HB3 -0.16 -0.09 0.19 -0.04 1.64 1.54 2nupA1 LEU 41 HG -0.20 0.14 -0.10 -0.04 1.64 1.44 2nupA1 LEU 41 HD13 -0.19 0.03 -0.13 -0.04 0.93 0.60 2nupA1 LEU 41 HD23 -0.18 -0.04 -0.05 -0.04 0.89 0.57 2nupA1 PHE 42 H -0.06 0.72 0.21 -0.55 8.34 8.65 2nupA1 PHE 42 HA -0.31 0.19 0.98 -0.75 4.62 4.73 2nupA1 PHE 42 HB2 -0.44 -0.12 -0.14 -0.04 3.15 2.41 2nupA1 PHE 42 HB3 -0.26 0.04 0.04 -0.04 3.06 2.84 2nupA1 PHE 42 HD2 -0.46 0.00 -0.12 -0.04 7.28 6.66 2nupA1 PHE 42 HE2 -0.22 0.02 -0.16 -0.04 7.38 6.97 2nupA1 PHE 42 HZ -0.02 0.01 -0.16 -0.04 7.32 7.11 2nupA1 THR 43 H -0.55 0.68 0.25 -0.55 8.28 8.11 2nupA1 THR 43 HA -0.50 0.44 0.99 -0.75 4.39 4.58 2nupA1 THR 43 HB -0.29 -0.00 0.24 -0.04 4.32 4.22 2nupA1 THR 43 HG23 -0.24 -0.01 -0.21 -0.04 1.22 0.72 2nupA1 PRO 44 HA -0.56 0.01 0.21 -0.51 4.44 3.59 2nupA1 PRO 44 HB2 -0.13 0.01 -0.16 -0.04 2.28 1.96 2nupA1 PRO 44 HB3 0.00 -0.04 -0.06 -0.04 2.02 1.89 2nupA1 PRO 44 HG2 -0.28 0.02 -0.06 -0.04 2.03 1.66 2nupA1 PRO 44 HG3 -0.16 0.02 -0.09 -0.04 2.03 1.76 2nupA1 PRO 44 HD2 -0.51 0.46 0.18 -0.04 3.68 3.76 2nupA1 PRO 44 HD3 -1.04 0.05 -0.15 -0.04 3.65 2.46 2nupA1 LEU 45 H -0.29 0.16 -0.44 -0.55 8.37 7.25 2nupA1 LEU 45 HA -0.14 0.25 0.94 -0.75 4.35 4.65 2nupA1 LEU 45 HB2 -0.22 0.21 -0.10 -0.04 1.64 1.49 2nupA1 LEU 45 HB3 -0.19 -0.07 -0.06 -0.04 1.64 1.28 2nupA1 LEU 45 HG -0.31 -0.06 -0.34 -0.04 1.64 0.89 2nupA1 LEU 45 HD13 -0.53 -0.01 -0.31 -0.04 0.93 0.04 2nupA1 LEU 45 HD23 -0.39 0.04 -0.27 -0.04 0.89 0.23 2nupA1 LYS 46 H -0.19 0.38 -0.15 -0.55 8.42 7.91 2nupA1 LYS 46 HA -0.12 0.14 0.54 -0.75 4.32 4.13 2nupA1 LYS 46 HB2 -0.17 0.08 0.15 -0.04 1.87 1.89 2nupA1 LYS 46 HB3 -0.11 0.01 0.01 -0.04 1.79 1.67 2nupA1 LYS 46 HG2 -0.08 0.17 0.10 -0.04 1.46 1.61 2nupA1 LYS 46 HG3 -0.10 -0.02 0.16 -0.04 1.46 1.46 2nupA1 LYS 46 HD2 -0.13 -0.05 0.08 -0.04 1.69 1.55 2nupA1 LYS 46 HD3 -0.09 0.12 0.08 -0.04 1.68 1.75 2nupA1 LYS 46 HE2 -0.07 0.03 0.05 -0.04 2.99 2.96 2nupA1 LYS 46 HE3 -0.08 -0.06 0.04 -0.04 2.99 2.85 2nupA1 GLU 47 H -0.06 0.06 0.23 -0.55 8.60 8.29 2nupA1 GLU 47 HA -0.03 0.12 0.69 -0.75 4.29 4.32 2nupA1 GLU 47 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.12 2nupA1 GLU 47 HB3 -0.01 -0.06 0.15 -0.04 1.99 2.02 2nupA1 GLU 47 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 2nupA1 GLU 47 HG3 -0.04 0.07 0.07 -0.04 2.34 2.40 2nupA1 ARG 48 H -0.01 0.04 0.14 -0.55 8.46 8.07 2nupA1 ARG 48 HA -0.02 0.08 0.48 -0.75 4.34 4.13 2nupA1 ARG 48 HB2 -0.01 0.01 0.23 -0.04 1.90 2.09 2nupA1 ARG 48 HB3 -0.02 0.27 0.10 -0.04 1.80 2.10 2nupA1 ARG 48 HG2 -0.03 0.03 -0.45 -0.04 1.67 1.19 2nupA1 ARG 48 HG3 -0.02 -0.19 -0.06 -0.04 1.67 1.36 2nupA1 ARG 48 HD2 -0.02 0.18 0.01 -0.04 3.22 3.35 2nupA1 ARG 48 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.15 2nupA1 PRO 49 HA -0.00 0.16 0.82 -0.51 4.44 4.91 2nupA1 PRO 49 HB2 0.01 0.01 0.19 -0.04 2.28 2.46 2nupA1 PRO 49 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 2nupA1 PRO 49 HG2 0.03 0.06 0.04 -0.04 2.03 2.11 2nupA1 PRO 49 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2nupA1 PRO 49 HD2 0.00 0.20 0.16 -0.04 3.68 4.01 2nupA1 PRO 49 HD3 -0.00 0.11 0.14 -0.04 3.65 3.85 2nupA1 ASP 50 H -0.00 0.26 -0.21 -0.55 8.40 7.90 2nupA1 ASP 50 HA -0.00 -0.01 0.33 -0.75 4.63 4.20 2nupA1 ASP 50 HB2 0.00 0.08 0.02 -0.04 2.71 2.77 2nupA1 ASP 50 HB3 0.01 0.02 0.15 -0.04 2.70 2.83 2nupA1 LEU 51 H -0.03 -0.02 -0.14 -0.55 8.37 7.63 2nupA1 LEU 51 HA -0.08 0.10 0.37 -0.75 4.35 3.98 2nupA1 LEU 51 HB2 -0.09 -0.09 0.03 -0.04 1.64 1.45 2nupA1 LEU 51 HB3 -0.21 0.07 -0.00 -0.04 1.64 1.45 2nupA1 LEU 51 HG -0.02 -0.07 0.01 -0.04 1.64 1.51 2nupA1 LEU 51 HD13 -0.07 0.03 0.08 -0.04 0.93 0.93 2nupA1 LEU 51 HD23 -0.15 0.02 0.07 -0.04 0.89 0.79 2nupA1 PRO 52 HA -0.11 0.19 0.77 -0.51 4.44 4.78 2nupA1 PRO 52 HB2 -0.14 0.02 0.01 -0.04 2.28 2.12 2nupA1 PRO 52 HB3 -0.11 0.01 0.08 -0.04 2.02 1.96 2nupA1 PRO 52 HG2 -0.53 -0.01 0.16 -0.04 2.03 1.61 2nupA1 PRO 52 HG3 -0.43 -0.02 0.09 -0.04 2.03 1.62 2nupA1 PRO 52 HD2 -0.64 0.11 0.23 -0.04 3.68 3.34 2nupA1 PRO 52 HD3 -0.25 0.14 0.18 -0.04 3.65 3.67 2nupA1 PRO 53 HA -0.18 0.21 0.56 -0.51 4.44 4.53 2nupA1 PRO 53 HB2 -0.12 -0.02 -0.09 -0.04 2.28 2.01 2nupA1 PRO 53 HB3 -0.11 0.04 0.02 -0.04 2.02 1.93 2nupA1 PRO 53 HG2 -0.09 -0.05 0.12 -0.04 2.03 1.97 2nupA1 PRO 53 HG3 -0.09 0.02 0.06 -0.04 2.03 1.97 2nupA1 PRO 53 HD2 -0.08 0.03 0.25 -0.04 3.68 3.85 2nupA1 PRO 53 HD3 -0.08 0.24 0.18 -0.04 3.65 3.94 2nupA1 ILE 54 H -0.27 0.68 0.38 -0.55 8.25 8.50 2nupA1 ILE 54 HA -0.29 0.07 0.84 -0.75 4.18 4.04 2nupA1 ILE 54 HB -0.57 0.06 0.17 -0.04 1.89 1.50 2nupA1 ILE 54 HG12 -0.42 0.19 0.00 -0.04 1.49 1.22 2nupA1 ILE 54 HG13 -0.45 -0.05 0.00 -0.04 1.21 0.67 2nupA1 ILE 54 HG23 -1.19 0.00 -0.02 -0.04 0.93 -0.32 2nupA1 ILE 54 HD13 -0.14 -0.01 -0.05 -0.04 0.88 0.64 2nupA1 GLN 55 H -0.11 0.23 0.12 -0.55 8.47 8.16 2nupA1 GLN 55 HA -0.05 0.13 0.63 -0.75 4.36 4.31 2nupA1 GLN 55 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 2nupA1 GLN 55 HB3 0.00 -0.02 0.20 -0.04 2.02 2.16 2nupA1 GLN 55 HG2 -0.05 -0.01 -0.02 -0.04 2.40 2.28 2nupA1 GLN 55 HG3 -0.07 0.04 -0.15 -0.04 2.39 2.17 2nupA1 GLN 55 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.87 2nupA1 GLN 55 HE22 -0.06 0.09 -0.01 -0.04 7.69 7.67 2nupA1 TYR 56 H -0.36 0.13 -0.50 -0.55 8.29 7.00 2nupA1 TYR 56 HA 0.05 0.14 0.92 -0.75 4.56 4.92 2nupA1 TYR 56 HB2 0.10 -0.03 0.05 -0.04 3.06 3.14 2nupA1 TYR 56 HB3 0.04 -0.03 -0.05 -0.04 2.98 2.90 2nupA1 TYR 56 HD2 0.11 0.32 -0.23 -0.04 7.15 7.31 2nupA1 TYR 56 HE2 0.19 0.04 -0.02 -0.04 6.85 7.02 2nupA1 GLU 57 H 0.20 0.04 0.12 -0.55 8.60 8.41 2nupA1 GLU 57 HA 0.03 0.12 0.34 -0.75 4.29 4.02 2nupA1 GLU 57 HB2 0.08 0.00 0.15 -0.04 2.09 2.28 2nupA1 GLU 57 HB3 0.10 -0.07 0.01 -0.04 1.99 1.99 2nupA1 GLU 57 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2nupA1 GLU 57 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.23 2nupA1 PRO 58 HA -0.49 0.12 0.47 -0.51 4.44 4.03 2nupA1 PRO 58 HB2 -0.68 0.07 -0.08 -0.04 2.28 1.54 2nupA1 PRO 58 HB3 -1.95 0.06 0.08 -0.04 2.02 0.16 2nupA1 PRO 58 HG2 -0.22 -0.10 -0.02 -0.04 2.03 1.65 2nupA1 PRO 58 HG3 -0.29 0.08 -0.02 -0.04 2.03 1.76 2nupA1 PRO 58 HD2 -0.11 0.01 0.17 -0.04 3.68 3.71 2nupA1 PRO 58 HD3 -0.24 0.19 0.11 -0.04 3.65 3.67 2nupA1 VAL 59 H -0.10 0.00 -0.24 -0.55 8.24 7.35 2nupA1 VAL 59 HA -0.10 -0.07 0.29 -0.75 4.13 3.50 2nupA1 VAL 59 HB -0.22 0.38 0.66 -0.04 2.12 2.89 2nupA1 VAL 59 HG13 -0.50 -0.04 -0.17 -0.04 0.97 0.22 2nupA1 VAL 59 HG23 -0.40 -0.00 -0.24 -0.04 0.95 0.27 2nupA1 LEU 60 H 0.01 0.08 0.08 -0.55 8.37 7.99 2nupA1 LEU 60 HA 0.07 0.35 0.88 -0.75 4.35 4.90 2nupA1 LEU 60 HB2 0.02 -0.07 -0.06 -0.04 1.64 1.49 2nupA1 LEU 60 HB3 0.03 0.10 -0.00 -0.04 1.64 1.73 2nupA1 LEU 60 HG -0.04 -0.19 -0.18 -0.04 1.64 1.19 2nupA1 LEU 60 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 2nupA1 LEU 60 HD23 -0.04 0.10 -0.27 -0.04 0.89 0.64 2nupA1 CYS 61 H 0.15 0.40 -0.03 -0.55 8.50 8.47 2nupA1 CYS 61 HA 0.05 0.10 0.48 -0.75 4.58 4.46 2nupA1 CYS 61 HB2 0.22 0.06 -0.06 -0.04 2.97 3.14 2nupA1 CYS 61 HB3 0.07 -0.19 0.09 -0.04 2.97 2.90 2nupA1 SER 62 H -0.20 0.18 0.02 -0.55 8.46 7.91 2nupA1 SER 62 HA -0.04 0.14 0.57 -0.75 4.49 4.41 2nupA1 SER 62 HB2 -0.07 0.00 0.08 -0.04 3.95 3.93 2nupA1 SER 62 HB3 -0.08 0.06 0.09 -0.04 3.93 3.96 2nupA1 ARG 63 H -0.03 0.39 -0.13 -0.55 8.46 8.14 2nupA1 ARG 63 HA -0.03 0.07 0.39 -0.75 4.34 4.01 2nupA1 ARG 63 HB2 -0.04 0.25 0.05 -0.04 1.90 2.11 2nupA1 ARG 63 HB3 -0.02 -0.16 -0.12 -0.04 1.80 1.46 2nupA1 ARG 63 HG2 -0.00 -0.25 -0.01 -0.04 1.67 1.36 2nupA1 ARG 63 HG3 -0.01 0.06 -0.01 -0.04 1.67 1.68 2nupA1 ARG 63 HD2 0.02 -0.08 0.02 -0.04 3.22 3.13 2nupA1 ARG 63 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 2nupA1 THR 64 H -0.02 0.15 0.04 -0.55 8.28 7.90 2nupA1 THR 64 HA -0.01 0.08 0.30 -0.75 4.39 4.00 2nupA1 THR 64 HB -0.01 -0.10 0.05 -0.04 4.32 4.22 2nupA1 THR 64 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2nupA1 THR 65 H -0.01 -0.07 -0.20 -0.55 8.28 7.45 2nupA1 THR 65 HA -0.01 0.11 0.48 -0.75 4.39 4.21 2nupA1 THR 65 HB 0.01 0.04 -0.01 -0.04 4.32 4.32 2nupA1 THR 65 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2nupA1 CYS 66 H 0.01 -0.01 0.04 -0.55 8.50 7.99 2nupA1 CYS 66 HA -0.01 0.09 0.36 -0.75 4.58 4.27 2nupA1 CYS 66 HB2 0.05 0.00 0.08 -0.04 2.97 3.06 2nupA1 CYS 66 HB3 0.02 -0.09 0.14 -0.04 2.97 3.00 2nupA1 ARG 67 H 0.00 -0.02 -0.06 -0.55 8.46 7.83 2nupA1 ARG 67 HA 0.02 0.07 0.33 -0.75 4.34 4.01 2nupA1 ARG 67 HB2 -0.02 0.25 -0.71 -0.04 1.90 1.39 2nupA1 ARG 67 HB3 -0.01 -0.00 0.18 -0.04 1.80 1.93 2nupA1 ARG 67 HG2 0.00 0.01 -0.00 -0.04 1.67 1.63 2nupA1 ARG 67 HG3 -0.01 -0.17 -0.25 -0.04 1.67 1.21 2nupA1 ARG 67 HD2 -0.01 0.15 -0.09 -0.04 3.22 3.23 2nupA1 ARG 67 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2nupA1 ALA 68 H 0.02 -0.15 -0.24 -0.55 8.40 7.48 2nupA1 ALA 68 HA -0.10 0.22 0.35 -0.75 4.34 4.05 2nupA1 ALA 68 HB3 -0.12 -0.02 -0.04 -0.04 1.41 1.18 2nupA1 VAL 69 H 0.02 0.14 0.05 -0.55 8.24 7.90 2nupA1 VAL 69 HA 0.02 0.25 0.83 -0.75 4.13 4.47 2nupA1 VAL 69 HB 0.08 -0.04 -0.02 -0.04 2.12 2.10 2nupA1 VAL 69 HG13 -0.00 0.08 -0.16 -0.04 0.97 0.85 2nupA1 VAL 69 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 2nupA1 LEU 70 H -0.16 0.51 0.08 -0.55 8.37 8.25 2nupA1 LEU 70 HA -0.36 -0.16 0.23 -0.75 4.35 3.30 2nupA1 LEU 70 HB2 -1.14 -0.05 -0.04 -0.04 1.64 0.37 2nupA1 LEU 70 HB3 -0.33 0.16 0.10 -0.04 1.64 1.53 2nupA1 LEU 70 HG -0.26 0.07 -0.45 -0.04 1.64 0.96 2nupA1 LEU 70 HD13 -1.21 -0.04 -0.18 -0.04 0.93 -0.55 2nupA1 LEU 70 HD23 -0.53 -0.01 -0.14 -0.04 0.89 0.17 2nupA1 ASN 71 H 0.02 -0.04 0.17 -0.55 8.53 8.13 2nupA1 ASN 71 HA 0.08 0.51 0.85 -0.75 4.76 5.45 2nupA1 ASN 71 HB2 0.12 0.04 0.13 -0.04 2.88 3.13 2nupA1 ASN 71 HB3 0.15 0.13 -0.13 -0.04 2.79 2.90 2nupA1 ASN 71 HD21 0.40 -0.21 -0.09 -0.04 7.03 7.08 2nupA1 ASN 71 HD22 0.26 0.32 -0.03 -0.04 7.74 8.25 2nupA1 PRO 72 HA 0.06 0.18 0.48 -0.51 4.44 4.66 2nupA1 PRO 72 HB2 0.04 -0.07 -0.06 -0.04 2.28 2.16 2nupA1 PRO 72 HB3 0.03 0.04 -0.13 -0.04 2.02 1.92 2nupA1 PRO 72 HG2 0.07 -0.01 -0.27 -0.04 2.03 1.78 2nupA1 PRO 72 HG3 0.07 0.06 -0.69 -0.04 2.03 1.42 2nupA1 PRO 72 HD2 0.09 -0.03 0.17 -0.04 3.68 3.87 2nupA1 PRO 72 HD3 0.10 0.43 0.23 -0.04 3.65 4.37 2nupA1 LEU 73 H 0.07 0.03 -0.44 -0.55 8.37 7.48 2nupA1 LEU 73 HA 0.02 0.12 0.44 -0.75 4.35 4.18 2nupA1 LEU 73 HB2 0.02 -0.08 -0.10 -0.04 1.64 1.45 2nupA1 LEU 73 HB3 -0.04 -0.03 -0.05 -0.04 1.64 1.47 2nupA1 LEU 73 HG 0.02 0.04 -0.13 -0.04 1.64 1.53 2nupA1 LEU 73 HD13 -0.08 0.00 -0.18 -0.04 0.93 0.63 2nupA1 LEU 73 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2nupA1 CYS 74 H 0.09 0.42 -0.28 -0.55 8.50 8.18 2nupA1 CYS 74 HA 0.14 -0.02 0.47 -0.75 4.58 4.42 2nupA1 CYS 74 HB2 0.10 0.27 0.05 -0.04 2.97 3.35 2nupA1 CYS 74 HB3 0.37 0.00 -0.21 -0.04 2.97 3.08 2nupA1 GLN 75 H 0.14 0.30 0.20 -0.55 8.47 8.56 2nupA1 GLN 75 HA 0.13 0.13 0.68 -0.75 4.36 4.54 2nupA1 GLN 75 HB2 0.10 -0.08 0.18 -0.04 2.15 2.30 2nupA1 GLN 75 HB3 0.10 0.00 0.06 -0.04 2.02 2.14 2nupA1 GLN 75 HG2 0.05 0.07 -0.01 -0.04 2.40 2.48 2nupA1 GLN 75 HG3 0.04 0.05 0.08 -0.04 2.39 2.52 2nupA1 GLN 75 HE21 0.04 -0.05 0.00 -0.04 6.97 6.93 2nupA1 GLN 75 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 2nupA1 VAL 76 H 0.20 0.19 0.18 -0.55 8.24 8.25 2nupA1 VAL 76 HA 0.32 0.20 0.95 -0.75 4.13 4.84 2nupA1 VAL 76 HB 0.44 -0.04 -0.01 -0.04 2.12 2.47 2nupA1 VAL 76 HG13 -0.01 -0.05 -0.09 -0.04 0.97 0.78 2nupA1 VAL 76 HG23 0.23 0.06 -0.19 -0.04 0.95 1.01 2nupA1 ASP 77 H 0.20 0.39 0.08 -0.55 8.40 8.51 2nupA1 ASP 77 HA 0.21 0.10 0.64 -0.75 4.63 4.83 2nupA1 ASP 77 HB2 0.13 0.14 -0.12 -0.04 2.71 2.82 2nupA1 ASP 77 HB3 0.14 0.10 0.11 -0.04 2.70 3.00 2nupA1 TYR 78 H 0.66 0.23 -0.00 -0.55 8.29 8.63 2nupA1 TYR 78 HA -0.10 0.11 0.26 -0.75 4.56 4.08 2nupA1 TYR 78 HB2 -0.01 -0.03 -0.00 -0.04 3.06 2.98 2nupA1 TYR 78 HB3 -0.05 0.07 -0.01 -0.04 2.98 2.95 2nupA1 TYR 78 HD2 -0.01 -0.12 -0.31 -0.04 7.15 6.67 2nupA1 TYR 78 HE2 0.02 0.13 -0.09 -0.04 6.85 6.87 2nupA1 ARG 79 H 0.12 -0.04 -0.70 -0.55 8.46 7.29 2nupA1 ARG 79 HA 0.05 0.15 0.58 -0.75 4.34 4.37 2nupA1 ARG 79 HB2 0.06 -0.02 0.04 -0.04 1.90 1.94 2nupA1 ARG 79 HB3 0.06 -0.06 0.08 -0.04 1.80 1.85 2nupA1 ARG 79 HG2 0.04 0.04 -0.24 -0.04 1.67 1.47 2nupA1 ARG 79 HG3 0.03 0.02 0.02 -0.04 1.67 1.69 2nupA1 ARG 79 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.19 2nupA1 ARG 79 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 2nupA1 ALA 80 H 0.07 0.12 0.06 -0.55 8.40 8.09 2nupA1 ALA 80 HA 0.04 0.15 0.56 -0.75 4.34 4.34 2nupA1 ALA 80 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 2nupA1 LYS 81 H -0.01 0.14 -0.61 -0.55 8.42 7.39 2nupA1 LYS 81 HA -0.25 0.01 0.19 -0.75 4.32 3.51 2nupA1 LYS 81 HB2 0.08 0.08 0.10 -0.04 1.87 2.09 2nupA1 LYS 81 HB3 0.00 -0.03 0.14 -0.04 1.79 1.86 2nupA1 LYS 81 HG2 0.01 0.01 -0.33 -0.04 1.46 1.10 2nupA1 LYS 81 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 2nupA1 LYS 81 HD2 -0.13 0.07 0.07 -0.04 1.69 1.66 2nupA1 LYS 81 HD3 -0.13 -0.02 -0.03 -0.04 1.68 1.46 2nupA1 LYS 81 HE2 -0.01 0.06 0.06 -0.04 2.99 3.07 2nupA1 LYS 81 HE3 -0.01 -0.09 0.06 -0.04 2.99 2.91 2nupA1 LEU 82 H 0.18 0.20 -0.22 -0.55 8.37 7.98 2nupA1 LEU 82 HA 0.36 0.33 0.95 -0.75 4.35 5.23 2nupA1 LEU 82 HB2 0.12 -0.15 -0.10 -0.04 1.64 1.47 2nupA1 LEU 82 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2nupA1 LEU 82 HG 0.09 0.42 -0.31 -0.04 1.64 1.80 2nupA1 LEU 82 HD13 0.03 -0.05 -0.07 -0.04 0.93 0.80 2nupA1 LEU 82 HD23 0.06 0.02 -0.03 -0.04 0.89 0.91 2nupA1 TRP 83 H -0.09 0.59 0.24 -0.55 7.97 8.15 2nupA1 TRP 83 HA 0.10 0.23 0.86 -0.75 4.62 5.05 2nupA1 TRP 83 HB2 0.01 0.08 -0.20 -0.04 3.23 3.07 2nupA1 TRP 83 HB3 0.13 -0.03 -0.27 -0.04 3.23 3.01 2nupA1 TRP 83 HD1 -1.17 0.00 -0.40 -0.04 7.22 5.61 2nupA1 TRP 83 HE1 -0.62 0.13 -0.29 -0.04 10.20 9.38 2nupA1 TRP 83 HE3 -0.03 0.09 -0.53 -0.04 7.59 7.08 2nupA1 TRP 83 HZ2 -0.20 0.23 -0.30 -0.04 7.44 7.13 2nupA1 TRP 83 HZ3 0.00 -0.11 -0.27 -0.04 7.13 6.71 2nupA1 TRP 83 HH2 -0.07 0.02 -0.47 -0.04 7.19 6.63 2nupA1 ALA 84 H 0.21 0.81 0.24 -0.55 8.40 9.11 2nupA1 ALA 84 HA -0.20 0.18 1.05 -0.75 4.34 4.62 2nupA1 ALA 84 HB3 0.03 0.02 0.02 -0.04 1.41 1.43 2nupA1 CYS 85 H -0.25 0.61 0.10 -0.55 8.50 8.42 2nupA1 CYS 85 HA 0.36 0.05 0.32 -0.75 4.58 4.55 2nupA1 CYS 85 HB2 -0.07 0.08 -0.01 -0.04 2.97 2.93 2nupA1 CYS 85 HB3 -0.01 -0.02 -0.00 -0.04 2.97 2.90 2nupA1 ASN 86 H 0.18 0.15 0.09 -0.55 8.53 8.39 2nupA1 ASN 86 HA -0.18 0.20 0.52 -0.75 4.76 4.55 2nupA1 ASN 86 HB2 -0.22 0.06 -0.04 -0.04 2.88 2.64 2nupA1 ASN 86 HB3 -0.04 0.20 -0.19 -0.04 2.79 2.72 2nupA1 ASN 86 HD21 -0.57 0.02 -0.20 -0.04 7.03 6.24 2nupA1 ASN 86 HD22 -0.59 0.04 -0.24 -0.04 7.74 6.92 2nupA1 PHE 87 H 0.27 -0.04 -0.19 -0.55 8.34 7.83 2nupA1 PHE 87 HA 0.02 0.21 0.58 -0.75 4.62 4.67 2nupA1 PHE 87 HB2 0.05 -0.14 0.01 -0.04 3.15 3.04 2nupA1 PHE 87 HB3 0.06 0.10 -0.08 -0.04 3.06 3.10 2nupA1 PHE 87 HD2 0.07 0.07 -0.20 -0.04 7.28 7.19 2nupA1 PHE 87 HE2 0.06 0.09 -0.40 -0.04 7.38 7.09 2nupA1 PHE 87 HZ 0.04 0.04 -0.44 -0.04 7.32 6.92 2nupA1 CYS 88 H 0.16 -0.02 -0.13 -0.55 8.50 7.97 2nupA1 CYS 88 HA 0.29 0.32 0.92 -0.75 4.58 5.35 2nupA1 CYS 88 HB2 0.12 0.06 0.16 -0.04 2.97 3.27 2nupA1 CYS 88 HB3 0.14 0.04 -0.06 -0.04 2.97 3.04 2nupA1 TYR 89 H -0.01 0.18 -0.36 -0.55 8.29 7.55 2nupA1 TYR 89 HA 0.02 0.27 0.27 -0.75 4.56 4.36 2nupA1 TYR 89 HB2 0.00 0.17 -0.03 -0.04 3.06 3.17 2nupA1 TYR 89 HB3 0.00 -0.04 0.05 -0.04 2.98 2.95 2nupA1 TYR 89 HD2 0.03 -0.10 -0.34 -0.04 7.15 6.70 2nupA1 TYR 89 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.80 2nupA1 GLN 90 H 0.08 -0.05 -1.13 -0.55 8.47 6.82 2nupA1 GLN 90 HA -0.03 0.04 0.36 -0.75 4.36 3.98 2nupA1 GLN 90 HB2 -0.02 0.04 0.04 -0.04 2.15 2.16 2nupA1 GLN 90 HB3 -0.07 -0.19 -0.05 -0.04 2.02 1.66 2nupA1 GLN 90 HG2 -0.12 0.06 -0.20 -0.04 2.40 2.10 2nupA1 GLN 90 HG3 -0.22 -0.01 -0.47 -0.04 2.39 1.65 2nupA1 GLN 90 HE21 -0.05 -0.04 0.08 -0.04 6.97 6.92 2nupA1 GLN 90 HE22 -0.04 -0.09 0.09 -0.04 7.69 7.61 2nupA1 ARG 91 H -0.11 0.11 0.23 -0.55 8.46 8.14 2nupA1 ARG 91 HA -0.28 0.18 1.02 -0.75 4.34 4.51 2nupA1 ARG 91 HB2 -0.09 -0.06 0.12 -0.04 1.90 1.84 2nupA1 ARG 91 HB3 -0.10 0.03 -0.02 -0.04 1.80 1.66 2nupA1 ARG 91 HG2 -0.04 0.14 -0.11 -0.04 1.67 1.62 2nupA1 ARG 91 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.62 2nupA1 ARG 91 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 2nupA1 ARG 91 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.08 2nupA1 ASN 92 H -0.76 1.10 0.46 -0.55 8.53 8.78 2nupA1 ASN 92 HA -0.40 0.15 1.05 -0.75 4.76 4.80 2nupA1 ASN 92 HB2 -3.16 0.03 0.02 -0.04 2.88 -0.27 2nupA1 ASN 92 HB3 -0.68 0.15 0.02 -0.04 2.79 2.23 2nupA1 ASN 92 HD21 -0.95 -0.15 -0.12 -0.04 7.03 5.76 2nupA1 ASN 92 HD22 -3.05 0.09 -0.15 -0.04 7.74 4.59 2nupA1 GLN 93 H -0.16 0.12 0.21 -0.55 8.47 8.09 2nupA1 GLN 93 HA 0.07 0.24 0.82 -0.75 4.36 4.74 2nupA1 GLN 93 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.13 2nupA1 GLN 93 HB3 0.00 -0.06 0.08 -0.04 2.02 2.01 2nupA1 GLN 93 HG2 0.11 0.16 0.07 -0.04 2.40 2.70 2nupA1 GLN 93 HG3 0.06 -0.01 0.07 -0.04 2.39 2.47 2nupA1 GLN 93 HE21 0.04 -0.11 -0.01 -0.04 6.97 6.85 2nupA1 GLN 93 HE22 0.08 0.21 0.00 -0.04 7.69 7.94 2nupA1 PHE 94 H 0.40 0.45 0.22 -0.55 8.34 8.86 2nupA1 PHE 94 HA 0.13 0.09 0.51 -0.75 4.62 4.59 2nupA1 PHE 94 HB2 0.07 0.05 0.07 -0.04 3.15 3.30 2nupA1 PHE 94 HB3 0.06 0.04 -0.11 -0.04 3.06 3.02 2nupA1 PHE 94 HD2 0.04 0.20 -0.38 -0.04 7.28 7.10 2nupA1 PHE 94 HE2 0.05 -0.02 -0.42 -0.04 7.38 6.95 2nupA1 PHE 94 HZ -0.19 -0.02 -0.23 -0.04 7.32 6.84 2nupA1 PRO 95 HA 0.06 0.16 0.54 -0.51 4.44 4.69 2nupA1 PRO 95 HB2 0.06 -0.07 0.02 -0.04 2.28 2.26 2nupA1 PRO 95 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 2nupA1 PRO 95 HG2 -0.04 -0.09 -0.01 -0.04 2.03 1.85 2nupA1 PRO 95 HG3 -0.37 0.09 0.00 -0.04 2.03 1.72 2nupA1 PRO 95 HD2 -0.34 0.09 0.16 -0.04 3.68 3.55 2nupA1 PRO 95 HD3 -0.20 0.21 0.14 -0.04 3.65 3.75 2nupA1 PRO 96 HA 0.08 0.10 0.39 -0.51 4.44 4.50 2nupA1 PRO 96 HB2 0.05 0.05 0.02 -0.04 2.28 2.36 2nupA1 PRO 96 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 2nupA1 PRO 96 HG2 0.07 -0.06 0.10 -0.04 2.03 2.10 2nupA1 PRO 96 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 2nupA1 PRO 96 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 2nupA1 PRO 96 HD3 0.05 0.17 0.21 -0.04 3.65 4.04 2nupA1 SER 97 H 0.12 0.12 -0.21 -0.55 8.46 7.95 2nupA1 SER 97 HA 0.04 0.06 0.37 -0.75 4.49 4.21 2nupA1 SER 97 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 2nupA1 SER 97 HB3 0.07 -0.01 0.09 -0.04 3.93 4.03 2nupA1 TYR 98 H 0.30 0.69 -0.58 -0.55 8.29 8.15 2nupA1 TYR 98 HA -0.03 0.16 0.80 -0.75 4.56 4.73 2nupA1 TYR 98 HB2 0.24 0.16 0.01 -0.04 3.06 3.43 2nupA1 TYR 98 HB3 0.16 -0.05 0.10 -0.04 2.98 3.15 2nupA1 TYR 98 HD2 0.10 -0.10 -0.16 -0.04 7.15 6.94 2nupA1 TYR 98 HE2 -0.10 0.00 -0.09 -0.04 6.85 6.62 2nupA1 ALA 99 H 0.09 0.56 -0.13 -0.55 8.40 8.36 2nupA1 ALA 99 HA 0.04 0.06 0.37 -0.75 4.34 4.06 2nupA1 ALA 99 HB3 0.03 -0.02 0.11 -0.04 1.41 1.49 2nupA1 GLY 100 H -0.01 0.12 -0.23 -0.55 8.43 7.76 2nupA1 GLY 100 HA2 -0.02 0.08 0.39 -0.51 4.01 3.96 2nupA1 GLY 100 HA3 -0.03 -0.05 0.26 -0.51 4.01 3.69 2nupA1 ILE 101 H -0.07 0.37 -0.97 -0.55 8.25 7.04 2nupA1 ILE 101 HA -0.07 -0.00 0.37 -0.75 4.18 3.73 2nupA1 ILE 101 HB -0.18 0.53 0.18 -0.04 1.89 2.38 2nupA1 ILE 101 HG12 -0.07 -0.03 0.07 -0.04 1.49 1.42 2nupA1 ILE 101 HG13 -0.39 -0.08 -0.00 -0.04 1.21 0.70 2nupA1 ILE 101 HG23 -0.46 -0.04 -0.13 -0.04 0.93 0.25 2nupA1 ILE 101 HD13 0.01 -0.07 0.13 -0.04 0.88 0.91 2nupA1 SER 102 H 0.07 0.41 0.26 -0.55 8.46 8.66 2nupA1 SER 102 HA 0.15 0.13 0.70 -0.75 4.49 4.72 2nupA1 SER 102 HB2 0.03 -0.23 0.05 -0.04 3.95 3.75 2nupA1 SER 102 HB3 0.02 0.17 -0.13 -0.04 3.93 3.95 2nupA1 GLU 103 H 0.01 0.14 0.10 -0.55 8.60 8.30 2nupA1 GLU 103 HA -0.58 0.13 0.47 -0.75 4.29 3.56 2nupA1 GLU 103 HB2 -0.11 -0.03 0.15 -0.04 2.09 2.06 2nupA1 GLU 103 HB3 -0.18 0.05 -0.05 -0.04 1.99 1.76 2nupA1 GLU 103 HG2 -0.50 -0.04 -0.01 -0.04 2.34 1.76 2nupA1 GLU 103 HG3 -0.17 0.01 0.01 -0.04 2.34 2.15 2nupA1 LEU 104 H -0.04 0.08 -0.06 -0.55 8.37 7.80 2nupA1 LEU 104 HA -0.05 0.16 0.57 -0.75 4.35 4.29 2nupA1 LEU 104 HB2 -0.02 0.02 0.09 -0.04 1.64 1.69 2nupA1 LEU 104 HB3 -0.02 0.03 0.17 -0.04 1.64 1.78 2nupA1 LEU 104 HG -0.04 -0.10 0.02 -0.04 1.64 1.48 2nupA1 LEU 104 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 2nupA1 LEU 104 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 2nupA1 ASN 105 H 0.00 0.27 -1.24 -0.55 8.53 7.02 2nupA1 ASN 105 HA 0.01 0.04 0.29 -0.75 4.76 4.35 2nupA1 ASN 105 HB2 0.00 -0.10 -0.47 -0.04 2.88 2.27 2nupA1 ASN 105 HB3 0.01 0.00 0.09 -0.04 2.79 2.85 2nupA1 ASN 105 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 2nupA1 ASN 105 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 2nupA1 GLN 106 H 0.05 0.12 0.08 -0.55 8.47 8.18 2nupA1 GLN 106 HA 0.13 0.16 0.96 -0.75 4.36 4.85 2nupA1 GLN 106 HB2 0.34 -0.01 0.11 -0.04 2.15 2.56 2nupA1 GLN 106 HB3 0.29 0.09 0.09 -0.04 2.02 2.45 2nupA1 GLN 106 HG2 0.07 -0.09 -0.00 -0.04 2.40 2.34 2nupA1 GLN 106 HG3 0.15 0.12 -0.16 -0.04 2.39 2.45 2nupA1 GLN 106 HE21 -0.10 -0.07 0.06 -0.04 6.97 6.82 2nupA1 GLN 106 HE22 -0.04 0.07 0.12 -0.04 7.69 7.80 2nupA1 PRO 107 HA 0.06 0.04 0.46 -0.51 4.44 4.49 2nupA1 PRO 107 HB2 0.26 0.02 -0.07 -0.04 2.28 2.45 2nupA1 PRO 107 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 2nupA1 PRO 107 HG2 0.19 0.00 -0.02 -0.04 2.03 2.16 2nupA1 PRO 107 HG3 0.35 0.06 -0.01 -0.04 2.03 2.38 2nupA1 PRO 107 HD2 0.16 0.08 0.18 -0.04 3.68 4.06 2nupA1 PRO 107 HD3 0.05 0.14 0.16 -0.04 3.65 3.96 2nupA1 ALA 108 H 0.22 0.14 0.16 -0.55 8.40 8.38 2nupA1 ALA 108 HA 0.31 0.05 0.42 -0.75 4.34 4.37 2nupA1 ALA 108 HB3 0.28 0.03 0.12 -0.04 1.41 1.80 2nupA1 GLU 109 H 0.26 0.07 -0.13 -0.55 8.60 8.25 2nupA1 GLU 109 HA 0.17 0.21 0.23 -0.75 4.29 4.15 2nupA1 GLU 109 HB2 0.18 0.19 0.13 -0.04 2.09 2.55 2nupA1 GLU 109 HB3 0.24 -0.04 0.08 -0.04 1.99 2.23 2nupA1 GLU 109 HG2 0.12 -0.06 -0.42 -0.04 2.34 1.94 2nupA1 GLU 109 HG3 0.11 0.15 -0.11 -0.04 2.34 2.44 2nupA1 LEU 110 H 0.15 0.26 -0.91 -0.55 8.37 7.32 2nupA1 LEU 110 HA 0.08 0.11 0.48 -0.75 4.35 4.27 2nupA1 LEU 110 HB2 0.14 0.15 -0.06 -0.04 1.64 1.83 2nupA1 LEU 110 HB3 0.12 -0.05 -0.08 -0.04 1.64 1.59 2nupA1 LEU 110 HG 0.08 -0.05 -0.34 -0.04 1.64 1.29 2nupA1 LEU 110 HD13 0.17 -0.03 -0.12 -0.04 0.93 0.91 2nupA1 LEU 110 HD23 0.04 -0.00 -0.31 -0.04 0.89 0.57 2nupA1 LEU 111 H 0.06 0.46 0.09 -0.55 8.37 8.43 2nupA1 LEU 111 HA -0.04 0.09 0.52 -0.75 4.35 4.17 2nupA1 LEU 111 HB2 -0.42 0.00 0.17 -0.04 1.64 1.35 2nupA1 LEU 111 HB3 -0.26 -0.07 0.11 -0.04 1.64 1.37 2nupA1 LEU 111 HG -0.02 0.12 0.11 -0.04 1.64 1.81 2nupA1 LEU 111 HD13 -0.25 -0.01 0.02 -0.04 0.93 0.65 2nupA1 LEU 111 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2nupA1 PRO 112 HA 0.00 0.10 0.36 -0.51 4.44 4.39 2nupA1 PRO 112 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.20 2nupA1 PRO 112 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2nupA1 PRO 112 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.04 2nupA1 PRO 112 HG3 -0.00 0.13 0.11 -0.04 2.03 2.22 2nupA1 PRO 112 HD2 -0.06 0.02 0.23 -0.04 3.68 3.82 2nupA1 PRO 112 HD3 -0.02 0.27 0.33 -0.04 3.65 4.19 2nupA1 GLN 113 H -0.18 -0.04 -0.65 -0.55 8.47 7.05 2nupA1 GLN 113 HA -0.04 0.10 0.54 -0.75 4.36 4.21 2nupA1 GLN 113 HB2 -0.69 0.04 -0.05 -0.04 2.15 1.41 2nupA1 GLN 113 HB3 -0.14 0.03 0.06 -0.04 2.02 1.93 2nupA1 GLN 113 HG2 -0.13 0.00 -0.01 -0.04 2.40 2.23 2nupA1 GLN 113 HG3 -0.20 -0.11 -0.01 -0.04 2.39 2.04 2nupA1 GLN 113 HE21 -0.12 -0.02 0.01 -0.04 6.97 6.80 2nupA1 GLN 113 HE22 -0.10 -0.01 0.00 -0.04 7.69 7.54 2nupA1 PHE 114 H -0.07 0.37 -0.16 -0.55 8.34 7.93 2nupA1 PHE 114 HA -0.01 0.32 0.74 -0.75 4.62 4.92 2nupA1 PHE 114 HB2 0.01 0.20 -0.00 -0.04 3.15 3.31 2nupA1 PHE 114 HB3 -0.03 -0.08 -0.01 -0.04 3.06 2.91 2nupA1 PHE 114 HD2 -0.00 0.10 -0.21 -0.04 7.28 7.13 2nupA1 PHE 114 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.31 2nupA1 PHE 114 HZ -0.01 -0.03 0.01 -0.04 7.32 7.26 2nupA1 SER 115 H 0.11 0.11 -0.68 -0.55 8.46 7.45 2nupA1 SER 115 HA 0.11 -0.03 0.49 -0.75 4.49 4.30 2nupA1 SER 115 HB2 0.08 0.02 0.13 -0.04 3.95 4.14 2nupA1 SER 115 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 2nupA1 SER 116 H 0.12 -0.14 0.22 -0.55 8.46 8.11 2nupA1 SER 116 HA 0.10 0.16 0.66 -0.75 4.49 4.66 2nupA1 SER 116 HB2 0.08 -0.24 -0.26 -0.04 3.95 3.48 2nupA1 SER 116 HB3 0.06 0.29 0.29 -0.04 3.93 4.52 2nupA1 ILE 117 H 0.04 0.64 0.42 -0.55 8.25 8.80 2nupA1 ILE 117 HA -0.12 0.12 0.69 -0.75 4.18 4.12 2nupA1 ILE 117 HB -0.06 0.28 -0.25 -0.04 1.89 1.82 2nupA1 ILE 117 HG12 -0.45 -0.05 0.02 -0.04 1.49 0.97 2nupA1 ILE 117 HG13 -0.37 0.04 0.14 -0.04 1.21 0.98 2nupA1 ILE 117 HG23 -0.29 -0.05 -0.10 -0.04 0.93 0.45 2nupA1 ILE 117 HD13 -0.32 -0.02 -0.04 -0.04 0.88 0.46 2nupA1 GLU 118 H -0.23 0.20 0.16 -0.55 8.60 8.18 2nupA1 GLU 118 HA -0.04 0.33 1.29 -0.75 4.29 5.12 2nupA1 GLU 118 HB2 0.01 0.03 -0.10 -0.04 2.09 1.99 2nupA1 GLU 118 HB3 -0.07 -0.05 0.05 -0.04 1.99 1.89 2nupA1 GLU 118 HG2 -0.02 -0.02 -0.36 -0.04 2.34 1.90 2nupA1 GLU 118 HG3 0.08 0.03 -0.25 -0.04 2.34 2.17 2nupA1 TYR 119 H 0.23 0.64 0.39 -0.55 8.29 9.00 2nupA1 TYR 119 HA -0.16 0.16 1.09 -0.75 4.56 4.89 2nupA1 TYR 119 HB2 -0.06 -0.11 0.05 -0.04 3.06 2.90 2nupA1 TYR 119 HB3 -0.14 0.20 0.16 -0.04 2.98 3.15 2nupA1 TYR 119 HD2 -0.17 0.19 0.06 -0.04 7.15 7.20 2nupA1 TYR 119 HE2 0.06 0.01 0.01 -0.04 6.85 6.88 2nupA1 VAL 120 H -0.00 0.65 0.32 -0.55 8.24 8.66 2nupA1 VAL 120 HA -0.04 0.24 1.04 -0.75 4.13 4.61 2nupA1 VAL 120 HB -0.05 -0.06 0.01 -0.04 2.12 1.98 2nupA1 VAL 120 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.70 2nupA1 VAL 120 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.59 2nupA1 VAL 121 H -0.04 0.59 0.14 -0.55 8.24 8.38 2nupA1 VAL 121 HA -0.00 0.16 0.92 -0.75 4.13 4.45 2nupA1 VAL 121 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 2nupA1 VAL 121 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 2nupA1 VAL 121 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 2nupA1 LEU 122 H 0.00 0.26 0.08 -0.55 8.37 8.17 2nupA1 LEU 122 HA -0.01 0.14 0.88 -0.75 4.35 4.61 2nupA1 LEU 122 HB2 0.00 0.01 0.14 -0.04 1.64 1.74 2nupA1 LEU 122 HB3 -0.00 0.03 0.01 -0.04 1.64 1.63 2nupA1 LEU 122 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 2nupA1 LEU 122 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2nupA1 LEU 122 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 2nupA1 ARG 123 H 0.00 0.25 0.10 -0.55 8.46 8.26 2nupA1 ARG 123 HA 0.01 0.05 0.47 -0.75 4.34 4.12 2nupA1 ARG 123 HB2 0.01 0.11 -0.32 -0.04 1.90 1.66 2nupA1 ARG 123 HB3 0.01 -0.04 -0.06 -0.04 1.80 1.67 2nupA1 ARG 123 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.53 2nupA1 ARG 123 HG3 0.01 -0.01 0.09 -0.04 1.67 1.72 2nupA1 ARG 123 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2nupA1 ARG 123 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2nupA1 GLY 124 H 0.01 0.10 0.13 -0.55 8.43 8.13 2nupA1 GLY 124 HA2 0.01 0.19 0.74 -0.51 4.01 4.44 2nupA1 GLY 124 HA3 0.01 0.07 0.29 -0.51 4.01 3.86 2nupA1 PRO 125 HA 0.01 -0.01 0.65 -0.51 4.44 4.58 2nupA1 PRO 125 HB2 0.02 0.11 0.05 -0.04 2.28 2.42 2nupA1 PRO 125 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2nupA1 PRO 125 HG2 0.02 0.08 0.16 -0.04 2.03 2.25 2nupA1 PRO 125 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 2nupA1 PRO 125 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2nupA1 PRO 125 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2nupA1 GLN 126 H 0.01 0.05 0.15 -0.55 8.47 8.13 2nupA1 GLN 126 HA 0.01 0.00 0.33 -0.75 4.36 3.95 2nupA1 GLN 126 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.07 2nupA1 GLN 126 HB3 0.01 0.20 0.03 -0.04 2.02 2.23 2nupA1 GLN 126 HG2 0.00 0.02 -0.04 -0.04 2.40 2.35 2nupA1 GLN 126 HG3 0.00 -0.09 0.15 -0.04 2.39 2.41 2nupA1 GLN 126 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.79 2nupA1 GLN 126 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2nupA1 MET 127 H 0.01 0.08 0.18 -0.55 8.47 8.19 2nupA1 MET 127 HA 0.02 0.15 0.63 -0.75 4.52 4.57 2nupA1 MET 127 HB2 0.00 -0.10 0.14 -0.04 2.15 2.15 2nupA1 MET 127 HB3 -0.02 0.16 -0.03 -0.04 2.03 2.10 2nupA1 MET 127 HG2 0.04 -0.03 0.03 -0.04 2.63 2.63 2nupA1 MET 127 HG3 0.06 0.01 0.02 -0.04 2.56 2.61 2nupA1 MET 127 HE3 0.07 -0.00 -0.00 -0.04 2.10 2.13 2nupA1 PRO 128 HA -0.02 0.00 0.47 -0.51 4.44 4.38 2nupA1 PRO 128 HB2 -0.03 0.12 -0.17 -0.04 2.28 2.16 2nupA1 PRO 128 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 2nupA1 PRO 128 HG2 -0.13 -0.00 0.04 -0.04 2.03 1.90 2nupA1 PRO 128 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 2nupA1 PRO 128 HD2 0.01 0.06 0.24 -0.04 3.68 3.94 2nupA1 PRO 128 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 2nupA1 LEU 129 H -0.02 0.03 0.12 -0.55 8.37 7.96 2nupA1 LEU 129 HA -0.27 0.21 0.46 -0.75 4.35 4.00 2nupA1 LEU 129 HB2 0.15 -0.09 0.11 -0.04 1.64 1.77 2nupA1 LEU 129 HB3 -0.27 0.00 -0.02 -0.04 1.64 1.31 2nupA1 LEU 129 HG -0.03 0.02 0.08 -0.04 1.64 1.67 2nupA1 LEU 129 HD13 0.13 -0.02 0.06 -0.04 0.93 1.06 2nupA1 LEU 129 HD23 -0.50 0.04 -0.09 -0.04 0.89 0.30 2nupA1 ILE 130 H -0.42 0.33 0.21 -0.55 8.25 7.83 2nupA1 ILE 130 HA -0.08 0.25 1.07 -0.75 4.18 4.67 2nupA1 ILE 130 HB -0.32 -0.03 0.23 -0.04 1.89 1.73 2nupA1 ILE 130 HG12 -0.48 -0.04 -0.17 -0.04 1.49 0.76 2nupA1 ILE 130 HG13 -0.34 0.15 -0.19 -0.04 1.21 0.80 2nupA1 ILE 130 HG23 -0.17 -0.04 -0.23 -0.04 0.93 0.45 2nupA1 ILE 130 HD13 -0.61 0.00 -0.09 -0.04 0.88 0.14 2nupA1 PHE 131 H 0.21 0.78 0.32 -0.55 8.34 9.10 2nupA1 PHE 131 HA -0.01 0.17 1.09 -0.75 4.62 5.11 2nupA1 PHE 131 HB2 0.13 0.03 0.15 -0.04 3.15 3.42 2nupA1 PHE 131 HB3 -0.04 -0.04 0.01 -0.04 3.06 2.95 2nupA1 PHE 131 HD2 0.07 0.04 -0.14 -0.04 7.28 7.21 2nupA1 PHE 131 HE2 0.14 -0.01 -0.11 -0.04 7.38 7.36 2nupA1 PHE 131 HZ 0.25 0.01 -0.08 -0.04 7.32 7.46 2nupA1 LEU 132 H 0.06 0.79 0.29 -0.55 8.37 8.97 2nupA1 LEU 132 HA 0.23 0.17 1.03 -0.75 4.35 5.03 2nupA1 LEU 132 HB2 0.05 0.01 -0.20 -0.04 1.64 1.46 2nupA1 LEU 132 HB3 0.05 -0.05 0.07 -0.04 1.64 1.68 2nupA1 LEU 132 HG 0.11 -0.04 -0.27 -0.04 1.64 1.40 2nupA1 LEU 132 HD13 0.15 0.05 -0.21 -0.04 0.93 0.88 2nupA1 LEU 132 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.77 2nupA1 TYR 133 H 0.54 0.54 0.30 -0.55 8.29 9.12 2nupA1 TYR 133 HA 0.33 0.20 0.78 -0.75 4.56 5.12 2nupA1 TYR 133 HB2 0.09 -0.06 0.23 -0.04 3.06 3.29 2nupA1 TYR 133 HB3 0.09 -0.02 0.01 -0.04 2.98 3.02 2nupA1 TYR 133 HD2 0.04 0.04 0.02 -0.04 7.15 7.21 2nupA1 TYR 133 HE2 0.09 0.01 -0.03 -0.04 6.85 6.88 2nupA1 VAL 134 H 0.40 0.73 0.33 -0.55 8.24 9.15 2nupA1 VAL 134 HA 0.26 0.27 0.93 -0.75 4.13 4.84 2nupA1 VAL 134 HB 0.20 -0.11 0.09 -0.04 2.12 2.26 2nupA1 VAL 134 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 2nupA1 VAL 134 HG23 0.13 0.06 -0.29 -0.04 0.95 0.81 2nupA1 VAL 135 H 0.32 0.91 0.41 -0.55 8.24 9.32 2nupA1 VAL 135 HA 0.33 0.16 1.30 -0.75 4.13 5.16 2nupA1 VAL 135 HB 0.06 -0.07 0.03 -0.04 2.12 2.09 2nupA1 VAL 135 HG13 -0.12 0.05 -0.16 -0.04 0.97 0.70 2nupA1 VAL 135 HG23 0.01 0.02 -0.25 -0.04 0.95 0.70 2nupA1 ASP 136 H 0.13 0.41 0.32 -0.55 8.40 8.71 2nupA1 ASP 136 HA -1.35 0.10 0.67 -0.75 4.63 3.29 2nupA1 ASP 136 HB2 -0.02 0.06 0.25 -0.04 2.71 2.96 2nupA1 ASP 136 HB3 0.01 0.08 0.19 -0.04 2.70 2.94 2nupA1 THR 137 H -0.37 0.41 0.38 -0.55 8.28 8.15 2nupA1 THR 137 HA -0.10 0.26 0.83 -0.75 4.39 4.64 2nupA1 THR 137 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 2nupA1 THR 137 HG23 -0.04 0.03 -0.21 -0.04 1.22 0.96 2nupA1 CYS 138 H -0.16 0.09 -0.01 -0.55 8.50 7.87 2nupA1 CYS 138 HA -0.02 0.16 0.85 -0.75 4.58 4.81 2nupA1 CYS 138 HB2 -0.05 -0.02 0.18 -0.04 2.97 3.03 2nupA1 CYS 138 HB3 -0.01 0.05 0.06 -0.04 2.97 3.03 2nupA1 MET 139 H -0.01 0.47 0.03 -0.55 8.47 8.41 2nupA1 MET 139 HA 0.01 0.11 0.51 -0.75 4.52 4.40 2nupA1 MET 139 HB2 0.05 -0.07 0.15 -0.04 2.15 2.24 2nupA1 MET 139 HB3 0.05 0.10 -0.19 -0.04 2.03 1.94 2nupA1 MET 139 HG2 -0.00 -0.04 -0.35 -0.04 2.63 2.19 2nupA1 MET 139 HG3 0.03 0.09 -0.37 -0.04 2.56 2.27 2nupA1 MET 139 HE3 0.05 -0.00 -0.30 -0.04 2.10 1.81 2nupA1 GLU 140 H 0.01 0.14 0.17 -0.55 8.60 8.38 2nupA1 GLU 140 HA 0.00 0.14 0.51 -0.75 4.29 4.19 2nupA1 GLU 140 HB2 0.01 -0.00 0.18 -0.04 2.09 2.24 2nupA1 GLU 140 HB3 0.01 -0.09 0.11 -0.04 1.99 1.98 2nupA1 GLU 140 HG2 0.00 0.04 0.12 -0.04 2.34 2.46 2nupA1 GLU 140 HG3 -0.00 0.04 0.09 -0.04 2.34 2.43 2nupA1 ASP 141 H -0.00 0.20 0.23 -0.55 8.40 8.28 2nupA1 ASP 141 HA -0.01 0.17 0.46 -0.75 4.63 4.49 2nupA1 ASP 141 HB2 -0.00 -0.05 0.21 -0.04 2.71 2.82 2nupA1 ASP 141 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 2nupA1 GLU 142 H 0.01 0.12 -0.03 -0.55 8.60 8.15 2nupA1 GLU 142 HA 0.01 0.14 0.43 -0.75 4.29 4.11 2nupA1 GLU 142 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 2nupA1 GLU 142 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2nupA1 GLU 142 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 2nupA1 GLU 142 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 2nupA1 ASP 143 H 0.02 0.05 -0.56 -0.55 8.40 7.37 2nupA1 ASP 143 HA 0.09 -0.03 0.50 -0.75 4.63 4.44 2nupA1 ASP 143 HB2 0.05 0.09 0.12 -0.04 2.71 2.92 2nupA1 ASP 143 HB3 0.16 0.07 0.00 -0.04 2.70 2.88 2nupA1 LEU 144 H 0.01 0.48 -0.04 -0.55 8.37 8.27 2nupA1 LEU 144 HA -0.09 0.06 0.40 -0.75 4.35 3.97 2nupA1 LEU 144 HB2 -0.03 0.00 -0.08 -0.04 1.64 1.49 2nupA1 LEU 144 HB3 -0.03 0.02 0.07 -0.04 1.64 1.65 2nupA1 LEU 144 HG -0.08 0.10 -0.19 -0.04 1.64 1.43 2nupA1 LEU 144 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.69 2nupA1 LEU 144 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 2nupA1 GLN 145 H -0.02 0.69 -0.07 -0.55 8.47 8.53 2nupA1 GLN 145 HA -0.04 0.14 0.36 -0.75 4.36 4.07 2nupA1 GLN 145 HB2 -0.01 0.05 0.10 -0.04 2.15 2.24 2nupA1 GLN 145 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.00 2nupA1 GLN 145 HG2 -0.02 0.02 0.02 -0.04 2.40 2.38 2nupA1 GLN 145 HG3 -0.02 0.03 0.01 -0.04 2.39 2.37 2nupA1 GLN 145 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2nupA1 GLN 145 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2nupA1 ALA 146 H 0.01 0.35 -0.30 -0.55 8.40 7.91 2nupA1 ALA 146 HA 0.04 0.03 0.34 -0.75 4.34 3.99 2nupA1 ALA 146 HB3 0.11 0.04 -0.08 -0.04 1.41 1.44 2nupA1 LEU 147 H -0.08 0.45 -0.23 -0.55 8.37 7.97 2nupA1 LEU 147 HA -0.26 -0.03 0.28 -0.75 4.35 3.59 2nupA1 LEU 147 HB2 -0.79 -0.05 0.08 -0.04 1.64 0.84 2nupA1 LEU 147 HB3 -0.34 0.15 0.11 -0.04 1.64 1.51 2nupA1 LEU 147 HG -0.56 0.05 -0.24 -0.04 1.64 0.86 2nupA1 LEU 147 HD13 -1.07 -0.02 -0.02 -0.04 0.93 -0.22 2nupA1 LEU 147 HD23 -0.86 -0.02 -0.08 -0.04 0.89 -0.11 2nupA1 LYS 148 H -0.14 0.60 -0.28 -0.55 8.42 8.04 2nupA1 LYS 148 HA -0.19 -0.01 0.40 -0.75 4.32 3.76 2nupA1 LYS 148 HB2 -0.08 0.04 0.19 -0.04 1.87 1.97 2nupA1 LYS 148 HB3 -0.09 0.03 -0.02 -0.04 1.79 1.66 2nupA1 LYS 148 HG2 -0.12 0.14 0.08 -0.04 1.46 1.52 2nupA1 LYS 148 HG3 -0.14 -0.09 0.01 -0.04 1.46 1.19 2nupA1 LYS 148 HD2 -0.08 0.05 -0.10 -0.04 1.69 1.53 2nupA1 LYS 148 HD3 -0.07 -0.17 -0.19 -0.04 1.68 1.21 2nupA1 LYS 148 HE2 -0.06 -0.11 0.03 -0.04 2.99 2.81 2nupA1 LYS 148 HE3 -0.07 0.06 -0.14 -0.04 2.99 2.79 2nupA1 GLU 149 H -0.05 0.60 -0.08 -0.55 8.60 8.52 2nupA1 GLU 149 HA -0.03 0.01 0.38 -0.75 4.29 3.90 2nupA1 GLU 149 HB2 0.02 0.12 0.20 -0.04 2.09 2.40 2nupA1 GLU 149 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 2nupA1 GLU 149 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 2nupA1 GLU 149 HG3 -0.02 0.20 0.08 -0.04 2.34 2.56 2nupA1 SER 150 H 0.03 0.63 -0.08 -0.55 8.46 8.49 2nupA1 SER 150 HA 0.16 -0.00 0.31 -0.75 4.49 4.21 2nupA1 SER 150 HB2 0.03 0.14 0.06 -0.04 3.95 4.14 2nupA1 SER 150 HB3 0.29 -0.02 -0.04 -0.04 3.93 4.12 2nupA1 MET 151 H -0.10 0.51 -0.30 -0.55 8.47 8.02 2nupA1 MET 151 HA 0.24 0.03 0.49 -0.75 4.52 4.53 2nupA1 MET 151 HB2 -0.23 0.15 0.08 -0.04 2.15 2.11 2nupA1 MET 151 HB3 -0.25 -0.06 -0.00 -0.04 2.03 1.67 2nupA1 MET 151 HG2 -0.59 -0.06 -0.05 -0.04 2.63 1.89 2nupA1 MET 151 HG3 -0.52 0.34 0.04 -0.04 2.56 2.38 2nupA1 MET 151 HE3 -0.34 0.04 -0.23 -0.04 2.10 1.53 2nupA1 GLN 152 H -0.07 0.53 -0.12 -0.55 8.47 8.27 2nupA1 GLN 152 HA -0.12 0.01 0.42 -0.75 4.36 3.92 2nupA1 GLN 152 HB2 -0.05 0.12 0.13 -0.04 2.15 2.31 2nupA1 GLN 152 HB3 -0.06 -0.08 0.04 -0.04 2.02 1.87 2nupA1 GLN 152 HG2 -0.11 -0.07 -0.02 -0.04 2.40 2.16 2nupA1 GLN 152 HG3 -0.10 0.50 0.05 -0.04 2.39 2.79 2nupA1 GLN 152 HE21 -0.06 -0.11 -0.04 -0.04 6.97 6.73 2nupA1 GLN 152 HE22 -0.08 0.31 0.04 -0.04 7.69 7.92 2nupA1 MET 153 H 0.01 0.39 -0.37 -0.55 8.47 7.95 2nupA1 MET 153 HA -0.04 0.02 0.45 -0.75 4.52 4.20 2nupA1 MET 153 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 2nupA1 MET 153 HB3 0.05 0.20 0.13 -0.04 2.03 2.37 2nupA1 MET 153 HG2 -0.04 -0.03 -0.08 -0.04 2.63 2.43 2nupA1 MET 153 HG3 0.00 -0.07 -0.05 -0.04 2.56 2.40 2nupA1 MET 153 HE3 -0.20 -0.01 -0.35 -0.04 2.10 1.50 2nupA1 SER 154 H -0.00 0.42 -0.10 -0.55 8.46 8.23 2nupA1 SER 154 HA -0.61 0.06 0.36 -0.75 4.49 3.54 2nupA1 SER 154 HB2 -0.99 -0.03 0.00 -0.04 3.95 2.89 2nupA1 SER 154 HB3 -0.55 0.04 0.08 -0.04 3.93 3.46 2nupA1 LEU 155 H -0.09 0.33 -0.55 -0.55 8.37 7.52 2nupA1 LEU 155 HA -0.07 0.02 0.35 -0.75 4.35 3.89 2nupA1 LEU 155 HB2 -0.13 0.00 0.04 -0.04 1.64 1.51 2nupA1 LEU 155 HB3 -0.10 0.21 0.07 -0.04 1.64 1.78 2nupA1 LEU 155 HG -0.06 0.02 -0.18 -0.04 1.64 1.37 2nupA1 LEU 155 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 2nupA1 LEU 155 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.63 2nupA1 SER 156 H -0.09 0.41 -0.37 -0.55 8.46 7.87 2nupA1 SER 156 HA -0.04 0.05 0.48 -0.75 4.49 4.22 2nupA1 SER 156 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.88 2nupA1 SER 156 HB3 -0.05 0.00 0.10 -0.04 3.93 3.95 2nupA1 LEU 157 H -0.10 0.30 -0.41 -0.55 8.37 7.61 2nupA1 LEU 157 HA 0.01 0.09 0.74 -0.75 4.35 4.44 2nupA1 LEU 157 HB2 -0.04 0.10 0.07 -0.04 1.64 1.73 2nupA1 LEU 157 HB3 0.23 -0.01 0.04 -0.04 1.64 1.87 2nupA1 LEU 157 HG -0.09 0.11 -0.04 -0.04 1.64 1.58 2nupA1 LEU 157 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2nupA1 LEU 157 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2nupA1 LEU 158 H -0.05 0.16 -0.16 -0.55 8.37 7.78 2nupA1 LEU 158 HA 0.23 0.03 0.36 -0.75 4.35 4.22 2nupA1 LEU 158 HB2 -0.06 0.06 0.00 -0.04 1.64 1.61 2nupA1 LEU 158 HB3 -0.07 0.01 -0.01 -0.04 1.64 1.53 2nupA1 LEU 158 HG -0.23 0.30 0.07 -0.04 1.64 1.74 2nupA1 LEU 158 HD13 -0.14 -0.03 -0.08 -0.04 0.93 0.64 2nupA1 LEU 158 HD23 -0.80 -0.02 -0.06 -0.04 0.89 -0.03 2nupA1 PRO 159 HA -0.05 0.17 0.54 -0.51 4.44 4.60 2nupA1 PRO 159 HB2 0.06 -0.22 0.19 -0.04 2.28 2.27 2nupA1 PRO 159 HB3 -0.01 0.06 0.18 -0.04 2.02 2.21 2nupA1 PRO 159 HG2 0.10 0.06 0.15 -0.04 2.03 2.30 2nupA1 PRO 159 HG3 -0.22 0.11 0.14 -0.04 2.03 2.02 2nupA1 PRO 159 HD2 0.24 0.05 0.21 -0.04 3.68 4.14 2nupA1 PRO 159 HD3 0.19 0.18 0.21 -0.04 3.65 4.18 2nupA1 PRO 160 HA 0.00 0.02 0.38 -0.51 4.44 4.33 2nupA1 PRO 160 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2nupA1 PRO 160 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 2nupA1 PRO 160 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2nupA1 PRO 160 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 2nupA1 PRO 160 HD2 -0.02 0.06 0.24 -0.04 3.68 3.93 2nupA1 PRO 160 HD3 -0.03 0.26 0.29 -0.04 3.65 4.13 2nupA1 THR 161 H 0.01 0.05 -0.36 -0.55 8.28 7.43 2nupA1 THR 161 HA 0.01 0.06 0.51 -0.75 4.39 4.22 2nupA1 THR 161 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 2nupA1 THR 161 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2nupA1 ALA 162 H 0.06 0.02 -0.10 -0.55 8.40 7.83 2nupA1 ALA 162 HA 0.05 0.11 0.41 -0.75 4.34 4.15 2nupA1 ALA 162 HB3 0.23 0.02 0.07 -0.04 1.41 1.68 2nupA1 LEU 163 H 0.01 0.75 0.33 -0.55 8.37 8.90 2nupA1 LEU 163 HA 0.04 0.16 0.42 -0.75 4.35 4.21 2nupA1 LEU 163 HB2 -0.15 -0.08 -0.03 -0.04 1.64 1.34 2nupA1 LEU 163 HB3 -0.03 -0.09 -0.28 -0.04 1.64 1.20 2nupA1 LEU 163 HG -0.12 0.03 -0.10 -0.04 1.64 1.41 2nupA1 LEU 163 HD13 -0.40 0.00 -0.08 -0.04 0.93 0.41 2nupA1 LEU 163 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 2nupA1 VAL 164 H 0.08 0.41 0.22 -0.55 8.24 8.40 2nupA1 VAL 164 HA 0.22 0.39 1.11 -0.75 4.13 5.09 2nupA1 VAL 164 HB 0.16 -0.05 -0.01 -0.04 2.12 2.17 2nupA1 VAL 164 HG13 0.23 0.01 -0.11 -0.04 0.97 1.05 2nupA1 VAL 164 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.92 2nupA1 GLY 165 H 0.26 0.47 0.48 -0.55 8.43 9.09 2nupA1 GLY 165 HA2 0.18 0.22 0.92 -0.51 4.01 4.82 2nupA1 GLY 165 HA3 0.19 0.04 0.42 -0.51 4.01 4.14 2nupA1 LEU 166 H 0.21 0.29 0.26 -0.55 8.37 8.59 2nupA1 LEU 166 HA 0.20 0.28 1.15 -0.75 4.35 5.23 2nupA1 LEU 166 HB2 -0.03 0.04 -0.08 -0.04 1.64 1.53 2nupA1 LEU 166 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 2nupA1 LEU 166 HG -0.00 -0.05 -0.41 -0.04 1.64 1.13 2nupA1 LEU 166 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.84 2nupA1 LEU 166 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.32 2nupA1 ILE 167 H 0.23 0.84 0.35 -0.55 8.25 9.11 2nupA1 ILE 167 HA 0.32 0.30 1.19 -0.75 4.18 5.24 2nupA1 ILE 167 HB 0.17 -0.01 0.15 -0.04 1.89 2.16 2nupA1 ILE 167 HG12 0.12 -0.02 0.03 -0.04 1.49 1.58 2nupA1 ILE 167 HG13 0.15 -0.03 -0.36 -0.04 1.21 0.93 2nupA1 ILE 167 HG23 0.15 -0.00 -0.25 -0.04 0.93 0.77 2nupA1 ILE 167 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2nupA1 THR 168 H 0.37 0.37 0.27 -0.55 8.28 8.75 2nupA1 THR 168 HA 0.26 0.22 1.03 -0.75 4.39 5.15 2nupA1 THR 168 HB 0.12 0.03 0.03 -0.04 4.32 4.46 2nupA1 THR 168 HG23 0.07 -0.00 -0.13 -0.04 1.22 1.12 2nupA1 PHE 169 H 0.02 0.66 0.38 -0.55 8.34 8.84 2nupA1 PHE 169 HA 0.11 0.14 0.72 -0.75 4.62 4.85 2nupA1 PHE 169 HB2 0.08 0.02 0.00 -0.04 3.15 3.21 2nupA1 PHE 169 HB3 0.10 0.06 -0.33 -0.04 3.06 2.85 2nupA1 PHE 169 HD2 0.09 0.03 -0.36 -0.04 7.28 7.00 2nupA1 PHE 169 HE2 0.10 -0.02 -0.33 -0.04 7.38 7.08 2nupA1 PHE 169 HZ 0.10 0.03 -0.08 -0.04 7.32 7.32 2nupA1 GLY 170 H 0.20 0.64 0.02 -0.55 8.43 8.75 2nupA1 GLY 170 HA2 -0.11 -0.00 0.63 -0.51 4.01 4.02 2nupA1 GLY 170 HA3 0.05 -0.04 0.46 -0.51 4.01 3.97 2nupA1 ARG 171 H 0.12 0.04 0.25 -0.55 8.46 8.33 2nupA1 ARG 171 HA -0.10 0.23 0.70 -0.75 4.34 4.41 2nupA1 ARG 171 HB2 -0.40 0.04 0.19 -0.04 1.90 1.69 2nupA1 ARG 171 HB3 -0.75 -0.08 0.20 -0.04 1.80 1.14 2nupA1 ARG 171 HG2 -0.60 -0.04 -0.12 -0.04 1.67 0.87 2nupA1 ARG 171 HG3 -0.38 0.01 0.07 -0.04 1.67 1.33 2nupA1 ARG 171 HD2 -0.68 0.03 0.05 -0.04 3.22 2.57 2nupA1 ARG 171 HD3 -2.64 -0.01 0.03 -0.04 3.22 0.56 2nupA1 MET 172 H 0.13 0.00 0.15 -0.55 8.47 8.20 2nupA1 MET 172 HA 0.06 0.08 0.86 -0.75 4.52 4.76 2nupA1 MET 172 HB2 0.22 0.00 -0.06 -0.04 2.15 2.26 2nupA1 MET 172 HB3 0.14 0.08 0.03 -0.04 2.03 2.24 2nupA1 MET 172 HG2 0.25 -0.08 -0.02 -0.04 2.63 2.75 2nupA1 MET 172 HG3 0.25 0.06 -0.06 -0.04 2.56 2.77 2nupA1 MET 172 HE3 -0.48 0.01 -0.07 -0.04 2.10 1.52 2nupA1 VAL 173 H 0.18 0.75 0.33 -0.55 8.24 8.95 2nupA1 VAL 173 HA 0.26 0.14 0.99 -0.75 4.13 4.77 2nupA1 VAL 173 HB 0.16 0.00 0.02 -0.04 2.12 2.26 2nupA1 VAL 173 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 2nupA1 VAL 173 HG23 0.09 -0.03 -0.28 -0.04 0.95 0.69 2nupA1 GLN 174 H 0.22 0.87 0.32 -0.55 8.47 9.33 2nupA1 GLN 174 HA 0.17 0.41 1.13 -0.75 4.36 5.32 2nupA1 GLN 174 HB2 0.11 -0.02 0.08 -0.04 2.15 2.28 2nupA1 GLN 174 HB3 -0.20 -0.00 -0.18 -0.04 2.02 1.59 2nupA1 GLN 174 HG2 0.07 0.02 -0.28 -0.04 2.40 2.16 2nupA1 GLN 174 HG3 0.14 -0.11 -0.39 -0.04 2.39 1.98 2nupA1 GLN 174 HE21 0.09 0.05 -0.11 -0.04 6.97 6.97 2nupA1 GLN 174 HE22 0.14 -0.09 -0.17 -0.04 7.69 7.53 2nupA1 VAL 175 H 0.23 0.58 0.26 -0.55 8.24 8.76 2nupA1 VAL 175 HA 0.16 0.18 0.87 -0.75 4.13 4.58 2nupA1 VAL 175 HB 0.10 -0.07 0.20 -0.04 2.12 2.31 2nupA1 VAL 175 HG13 -0.24 0.03 -0.11 -0.04 0.97 0.61 2nupA1 VAL 175 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 2nupA1 HIS 176 H 0.39 0.65 0.36 -0.55 8.41 9.26 2nupA1 HIS 176 HA 0.26 0.03 0.80 -0.75 4.63 4.97 2nupA1 HIS 176 HB2 0.15 0.05 0.19 -0.04 3.26 3.61 2nupA1 HIS 176 HB3 0.12 0.01 -0.10 -0.04 3.20 3.18 2nupA1 HIS 176 HD2 0.14 0.14 -0.10 -0.04 6.97 7.10 2nupA1 HIS 176 HE1 0.06 0.01 -0.16 -0.04 7.75 7.61 2nupA1 GLU 177 H 0.25 0.51 0.34 -0.55 8.60 9.15 2nupA1 GLU 177 HA -0.23 0.15 0.65 -0.75 4.29 4.10 2nupA1 GLU 177 HB2 0.03 -0.03 0.02 -0.04 2.09 2.07 2nupA1 GLU 177 HB3 0.04 -0.08 0.17 -0.04 1.99 2.08 2nupA1 GLU 177 HG2 -0.16 0.14 -0.12 -0.04 2.34 2.15 2nupA1 GLU 177 HG3 -0.64 -0.06 -0.08 -0.04 2.34 1.52 2nupA1 LEU 178 H 0.01 0.37 0.20 -0.55 8.37 8.41 2nupA1 LEU 178 HA 0.05 -0.08 0.35 -0.75 4.35 3.92 2nupA1 LEU 178 HB2 0.02 0.11 0.04 -0.04 1.64 1.77 2nupA1 LEU 178 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.53 2nupA1 LEU 178 HG 0.10 0.14 0.11 -0.04 1.64 1.96 2nupA1 LEU 178 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.87 2nupA1 LEU 178 HD23 0.07 -0.05 -0.09 -0.04 0.89 0.78 2nupA1 GLY 179 H 0.02 0.07 0.12 -0.55 8.43 8.09 2nupA1 GLY 179 HA2 0.00 -0.06 0.38 -0.51 4.01 3.82 2nupA1 GLY 179 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 2nupA1 CYS 180 H 0.01 0.07 -0.06 -0.55 8.50 7.98 2nupA1 CYS 180 HA -0.00 0.22 0.59 -0.75 4.58 4.63 2nupA1 CYS 180 HB2 0.01 0.18 0.04 -0.04 2.97 3.15 2nupA1 CYS 180 HB3 0.01 -0.17 0.18 -0.04 2.97 2.95 2nupA1 GLU 181 H 0.00 0.09 -0.75 -0.55 8.60 7.39 2nupA1 GLU 181 HA -0.00 0.02 0.26 -0.75 4.29 3.81 2nupA1 GLU 181 HB2 -0.00 -0.11 0.15 -0.04 2.09 2.09 2nupA1 GLU 181 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 2nupA1 GLU 181 HG2 -0.00 -0.01 -0.68 -0.04 2.34 1.61 2nupA1 GLU 181 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 2nupA1 GLY 182 H -0.00 0.12 0.09 -0.55 8.43 8.09 2nupA1 GLY 182 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 2nupA1 GLY 182 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 2nupA1 ILE 183 H 0.00 1.33 0.76 -0.55 8.25 9.79 2nupA1 ILE 183 HA -0.00 0.22 1.19 -0.75 4.18 4.84 2nupA1 ILE 183 HB -0.00 -0.06 -0.06 -0.04 1.89 1.72 2nupA1 ILE 183 HG12 -0.01 -0.05 -0.08 -0.04 1.49 1.31 2nupA1 ILE 183 HG13 -0.00 0.09 -0.22 -0.04 1.21 1.04 2nupA1 ILE 183 HG23 0.00 0.04 -0.09 -0.04 0.93 0.84 2nupA1 ILE 183 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 2nupA1 SER 184 H 0.01 0.19 0.02 -0.55 8.46 8.13 2nupA1 SER 184 HA 0.04 -0.09 0.38 -0.75 4.49 4.06 2nupA1 SER 184 HB2 0.05 -0.02 -0.00 -0.04 3.95 3.93 2nupA1 SER 184 HB3 0.02 -0.08 -0.22 -0.04 3.93 3.61 2nupA1 LYS 185 H 0.06 0.18 0.17 -0.55 8.42 8.26 2nupA1 LYS 185 HA 0.03 0.28 1.08 -0.75 4.32 4.95 2nupA1 LYS 185 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 2nupA1 LYS 185 HB3 -0.01 0.01 -0.14 -0.04 1.79 1.61 2nupA1 LYS 185 HG2 0.03 -0.05 0.09 -0.04 1.46 1.49 2nupA1 LYS 185 HG3 0.07 -0.00 -0.14 -0.04 1.46 1.36 2nupA1 LYS 185 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.58 2nupA1 LYS 185 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 2nupA1 LYS 185 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2nupA1 LYS 185 HE3 0.08 0.01 -0.03 -0.04 2.99 3.02 2nupA1 SER 186 H -0.02 0.28 0.21 -0.55 8.46 8.40 2nupA1 SER 186 HA 0.18 0.17 0.84 -0.75 4.49 4.93 2nupA1 SER 186 HB2 -0.27 -0.02 -0.31 -0.04 3.95 3.31 2nupA1 SER 186 HB3 -0.48 0.03 -0.29 -0.04 3.93 3.14 2nupA1 TYR 187 H 0.40 0.71 0.29 -0.55 8.29 9.13 2nupA1 TYR 187 HA -0.03 0.12 0.91 -0.75 4.56 4.80 2nupA1 TYR 187 HB2 0.29 -0.00 0.20 -0.04 3.06 3.51 2nupA1 TYR 187 HB3 -0.03 0.03 -0.03 -0.04 2.98 2.91 2nupA1 TYR 187 HD2 0.16 -0.01 -0.05 -0.04 7.15 7.21 2nupA1 TYR 187 HE2 0.15 0.04 -0.00 -0.04 6.85 6.99 2nupA1 VAL 188 H -0.13 0.16 0.17 -0.55 8.24 7.89 2nupA1 VAL 188 HA 0.12 0.31 0.83 -0.75 4.13 4.64 2nupA1 VAL 188 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 2nupA1 VAL 188 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.88 2nupA1 VAL 188 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.85 2nupA1 PHE 189 H 0.26 0.53 0.37 -0.55 8.34 8.95 2nupA1 PHE 189 HA 0.04 0.15 0.88 -0.75 4.62 4.93 2nupA1 PHE 189 HB2 0.03 -0.02 0.00 -0.04 3.15 3.12 2nupA1 PHE 189 HB3 0.01 0.05 -0.00 -0.04 3.06 3.08 2nupA1 PHE 189 HD2 0.04 0.06 -0.15 -0.04 7.28 7.19 2nupA1 PHE 189 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.24 2nupA1 PHE 189 HZ -0.03 0.05 -0.16 -0.04 7.32 7.15 2nupA1 ARG 190 H 0.11 0.18 0.15 -0.55 8.46 8.34 2nupA1 ARG 190 HA 0.03 0.04 0.54 -0.75 4.34 4.20 2nupA1 ARG 190 HB2 0.04 0.05 0.18 -0.04 1.90 2.13 2nupA1 ARG 190 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 2nupA1 ARG 190 HG2 -0.01 0.02 0.04 -0.04 1.67 1.67 2nupA1 ARG 190 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 2nupA1 ARG 190 HD2 0.01 0.03 0.03 -0.04 3.22 3.24 2nupA1 ARG 190 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2nupA1 GLY 191 H 0.01 0.34 0.30 -0.55 8.43 8.52 2nupA1 GLY 191 HA2 0.01 0.12 0.56 -0.51 4.01 4.20 2nupA1 GLY 191 HA3 0.03 0.07 0.39 -0.51 4.01 3.99 2nupA1 THR 192 H -0.01 -0.01 -0.95 -0.55 8.28 6.76 2nupA1 THR 192 HA -0.05 0.33 0.78 -0.75 4.39 4.70 2nupA1 THR 192 HB -0.04 -0.11 -0.01 -0.04 4.32 4.12 2nupA1 THR 192 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.02 2nupA1 LYS 193 H -0.02 0.29 -0.07 -0.55 8.42 8.07 2nupA1 LYS 193 HA -0.05 0.08 0.71 -0.75 4.32 4.30 2nupA1 LYS 193 HB2 -0.01 0.06 0.02 -0.04 1.87 1.89 2nupA1 LYS 193 HB3 -0.02 0.05 -0.13 -0.04 1.79 1.66 2nupA1 LYS 193 HG2 0.01 -0.14 -0.03 -0.04 1.46 1.25 2nupA1 LYS 193 HG3 0.02 0.07 0.01 -0.04 1.46 1.51 2nupA1 LYS 193 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2nupA1 LYS 193 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2nupA1 LYS 193 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 2nupA1 LYS 193 HE3 0.05 0.02 -0.00 -0.04 2.99 3.01 2nupA1 ASP 194 H -0.06 0.08 0.10 -0.55 8.40 7.97 2nupA1 ASP 194 HA -0.05 0.08 0.40 -0.75 4.63 4.30 2nupA1 ASP 194 HB2 -0.07 -0.04 0.09 -0.04 2.71 2.65 2nupA1 ASP 194 HB3 -0.03 -0.01 -0.08 -0.04 2.70 2.54 2nupA1 LEU 195 H -0.05 0.32 0.16 -0.55 8.37 8.25 2nupA1 LEU 195 HA -0.03 0.09 0.74 -0.75 4.35 4.40 2nupA1 LEU 195 HB2 -0.12 0.07 -0.04 -0.04 1.64 1.51 2nupA1 LEU 195 HB3 -0.06 -0.17 -0.07 -0.04 1.64 1.30 2nupA1 LEU 195 HG -0.03 0.10 -0.36 -0.04 1.64 1.31 2nupA1 LEU 195 HD13 -0.11 0.00 -0.09 -0.04 0.93 0.69 2nupA1 LEU 195 HD23 0.04 0.02 -0.06 -0.04 0.89 0.85 2nupA1 SER 196 H -0.03 0.05 0.09 -0.55 8.46 8.04 2nupA1 SER 196 HA -0.03 0.20 0.44 -0.75 4.49 4.34 2nupA1 SER 196 HB2 -0.02 0.15 0.11 -0.04 3.95 4.15 2nupA1 SER 196 HB3 -0.02 0.11 0.14 -0.04 3.93 4.12 2nupA1 ALA 197 H -0.03 -0.37 0.22 -0.55 8.40 7.67 2nupA1 ALA 197 HA -0.06 0.11 0.28 -0.75 4.34 3.92 2nupA1 ALA 197 HB3 -0.04 0.15 -0.03 -0.04 1.41 1.45 2nupA1 LYS 198 H -0.03 0.03 0.20 -0.55 8.42 8.07 2nupA1 LYS 198 HA -0.02 0.28 0.54 -0.75 4.32 4.37 2nupA1 LYS 198 HB2 -0.02 0.11 0.12 -0.04 1.87 2.03 2nupA1 LYS 198 HB3 -0.01 -0.11 0.14 -0.04 1.79 1.76 2nupA1 LYS 198 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 2nupA1 LYS 198 HG3 -0.01 0.10 0.06 -0.04 1.46 1.56 2nupA1 LYS 198 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2nupA1 LYS 198 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.58 2nupA1 LYS 198 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2nupA1 LYS 198 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99 2nupA1 GLN 199 H -0.02 -0.16 0.07 -0.55 8.47 7.82 2nupA1 GLN 199 HA 0.01 0.16 0.38 -0.75 4.36 4.16 2nupA1 GLN 199 HB2 -0.02 -0.18 0.11 -0.04 2.15 2.02 2nupA1 GLN 199 HB3 0.02 0.14 0.01 -0.04 2.02 2.14 2nupA1 GLN 199 HG2 0.00 0.12 0.06 -0.04 2.40 2.54 2nupA1 GLN 199 HG3 -0.01 -0.09 0.14 -0.04 2.39 2.39 2nupA1 GLN 199 HE21 0.00 0.11 0.04 -0.04 6.97 7.08 2nupA1 GLN 199 HE22 0.01 0.04 0.03 -0.04 7.69 7.72 2nupA1 LEU 200 H -0.05 -0.07 -0.33 -0.55 8.37 7.37 2nupA1 LEU 200 HA -0.06 0.05 0.21 -0.75 4.35 3.81 2nupA1 LEU 200 HB2 -0.14 -0.08 -0.17 -0.04 1.64 1.21 2nupA1 LEU 200 HB3 -0.10 0.11 -0.13 -0.04 1.64 1.49 2nupA1 LEU 200 HG -0.20 0.10 -0.26 -0.04 1.64 1.24 2nupA1 LEU 200 HD13 -0.44 -0.01 -0.07 -0.04 0.93 0.36 2nupA1 LEU 200 HD23 -0.19 0.03 -0.10 -0.04 0.89 0.58 2nupA1 GLN 201 H -0.04 0.36 -0.59 -0.55 8.47 7.66 2nupA1 GLN 201 HA -0.04 0.09 0.35 -0.75 4.36 4.01 2nupA1 GLN 201 HB2 -0.03 0.13 0.15 -0.04 2.15 2.36 2nupA1 GLN 201 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 2nupA1 GLN 201 HG2 -0.01 -0.09 -0.21 -0.04 2.40 2.06 2nupA1 GLN 201 HG3 -0.02 0.12 0.04 -0.04 2.39 2.49 2nupA1 GLN 201 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 2nupA1 GLN 201 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 2nupA1 GLU 202 H 0.00 0.40 -0.22 -0.55 8.60 8.24 2nupA1 GLU 202 HA 0.02 0.04 0.50 -0.75 4.29 4.09 2nupA1 GLU 202 HB2 0.03 0.04 0.13 -0.04 2.09 2.24 2nupA1 GLU 202 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 2nupA1 GLU 202 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2nupA1 GLU 202 HG3 0.00 0.51 0.18 -0.04 2.34 2.99 2nupA1 MET 203 H 0.05 0.50 -0.07 -0.55 8.47 8.40 2nupA1 MET 203 HA 0.10 0.02 0.39 -0.75 4.52 4.27 2nupA1 MET 203 HB2 0.19 0.05 0.03 -0.04 2.15 2.37 2nupA1 MET 203 HB3 0.26 -0.03 -0.00 -0.04 2.03 2.22 2nupA1 MET 203 HG2 0.10 -0.03 -0.02 -0.04 2.63 2.65 2nupA1 MET 203 HG3 0.09 0.14 -0.07 -0.04 2.56 2.68 2nupA1 MET 203 HE3 0.08 -0.03 -0.24 -0.04 2.10 1.87 2nupA1 LEU 204 H 0.01 0.35 -0.38 -0.55 8.37 7.80 2nupA1 LEU 204 HA -0.14 0.11 0.79 -0.75 4.35 4.36 2nupA1 LEU 204 HB2 -0.13 0.15 0.02 -0.04 1.64 1.64 2nupA1 LEU 204 HB3 -0.20 -0.06 -0.04 -0.04 1.64 1.31 2nupA1 LEU 204 HG -0.11 -0.01 -0.09 -0.04 1.64 1.39 2nupA1 LEU 204 HD13 -0.73 -0.02 -0.09 -0.04 0.93 0.05 2nupA1 LEU 204 HD23 -0.55 -0.00 -0.08 -0.04 0.89 0.22 2nupA1 GLY 205 H 0.03 0.39 -0.15 -0.55 8.43 8.15 2nupA1 GLY 205 HA2 0.06 0.01 0.12 -0.51 4.01 3.69 2nupA1 GLY 205 HA3 0.07 0.15 0.67 -0.51 4.01 4.39 2nupA1 PRO 223 HA 0.02 -0.04 0.25 -0.51 4.44 4.15 2nupA1 PRO 223 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 2nupA1 PRO 223 HB3 0.02 -0.09 0.05 -0.04 2.02 1.96 2nupA1 PRO 223 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2nupA1 PRO 223 HG3 0.02 -0.07 0.03 -0.04 2.03 1.97 2nupA1 PRO 223 HD2 0.02 -0.03 0.05 -0.04 3.68 3.68 2nupA1 PRO 223 HD3 0.01 -0.06 0.05 -0.04 3.65 3.61 2nupA1 PRO 224 HA 0.05 0.12 0.45 -0.51 4.44 4.54 2nupA1 PRO 224 HB2 0.04 0.15 0.01 -0.04 2.28 2.43 2nupA1 PRO 224 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 2nupA1 PRO 224 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 2nupA1 PRO 224 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 2nupA1 PRO 224 HD2 0.02 0.01 0.18 -0.04 3.68 3.84 2nupA1 PRO 224 HD3 0.02 0.10 0.17 -0.04 3.65 3.90 2nupA1 PRO 225 HA 0.10 0.08 0.60 -0.51 4.44 4.70 2nupA1 PRO 225 HB2 0.26 0.00 0.09 -0.04 2.28 2.60 2nupA1 PRO 225 HB3 0.11 0.01 0.22 -0.04 2.02 2.32 2nupA1 PRO 225 HG2 0.25 0.04 0.09 -0.04 2.03 2.37 2nupA1 PRO 225 HG3 0.19 0.04 0.11 -0.04 2.03 2.33 2nupA1 PRO 225 HD2 0.07 0.08 0.28 -0.04 3.68 4.07 2nupA1 PRO 225 HD3 0.08 0.17 0.22 -0.04 3.65 4.07 2nupA1 SER 226 H 0.15 0.16 0.06 -0.55 8.46 8.28 2nupA1 SER 226 HA 0.32 0.03 0.47 -0.75 4.49 4.56 2nupA1 SER 226 HB2 0.09 0.21 0.31 -0.04 3.95 4.51 2nupA1 SER 226 HB3 0.08 0.23 0.09 -0.04 3.93 4.30 2nupA1 ASN 227 H 0.27 0.20 0.20 -0.55 8.53 8.65 2nupA1 ASN 227 HA 0.09 0.21 0.75 -0.75 4.76 5.06 2nupA1 ASN 227 HB2 0.26 -0.10 0.09 -0.04 2.88 3.09 2nupA1 ASN 227 HB3 0.20 -0.15 0.22 -0.04 2.79 3.02 2nupA1 ASN 227 HD21 -0.09 0.12 0.00 -0.04 7.03 7.03 2nupA1 ASN 227 HD22 0.04 -0.00 0.03 -0.04 7.74 7.77 2nupA1 ARG 228 H -0.02 0.19 0.17 -0.55 8.46 8.25 2nupA1 ARG 228 HA -0.10 0.17 0.49 -0.75 4.34 4.14 2nupA1 ARG 228 HB2 -0.78 0.01 0.03 -0.04 1.90 1.12 2nupA1 ARG 228 HB3 -0.27 0.02 0.10 -0.04 1.80 1.60 2nupA1 ARG 228 HG2 -0.06 0.04 0.03 -0.04 1.67 1.64 2nupA1 ARG 228 HG3 -0.07 0.01 0.13 -0.04 1.67 1.69 2nupA1 ARG 228 HD2 -0.07 -0.01 0.03 -0.04 3.22 3.12 2nupA1 ARG 228 HD3 -0.02 0.00 0.04 -0.04 3.22 3.20 2nupA1 PHE 229 H 0.10 -0.01 -0.14 -0.55 8.34 7.73 2nupA1 PHE 229 HA 0.09 0.19 0.89 -0.75 4.62 5.04 2nupA1 PHE 229 HB2 0.07 0.01 -0.03 -0.04 3.15 3.16 2nupA1 PHE 229 HB3 0.08 0.01 0.08 -0.04 3.06 3.20 2nupA1 PHE 229 HD2 0.05 0.12 -0.19 -0.04 7.28 7.21 2nupA1 PHE 229 HE2 -0.01 0.08 -0.14 -0.04 7.38 7.28 2nupA1 PHE 229 HZ -0.66 0.03 -0.03 -0.04 7.32 6.62 2nupA1 LEU 230 H 0.16 0.06 -0.45 -0.55 8.37 7.60 2nupA1 LEU 230 HA 0.13 0.52 0.79 -0.75 4.35 5.04 2nupA1 LEU 230 HB2 0.27 -0.20 0.11 -0.04 1.64 1.78 2nupA1 LEU 230 HB3 0.04 0.07 -0.08 -0.04 1.64 1.62 2nupA1 LEU 230 HG 0.25 -0.15 -0.67 -0.04 1.64 1.03 2nupA1 LEU 230 HD13 0.31 0.00 -0.17 -0.04 0.93 1.04 2nupA1 LEU 230 HD23 0.11 0.04 -0.28 -0.04 0.89 0.71 2nupA1 GLN 231 H 0.08 0.36 0.14 -0.55 8.47 8.50 2nupA1 GLN 231 HA 0.06 0.31 1.10 -0.75 4.36 5.07 2nupA1 GLN 231 HB2 0.04 -0.10 -0.00 -0.04 2.15 2.04 2nupA1 GLN 231 HB3 0.03 0.03 0.00 -0.04 2.02 2.04 2nupA1 GLN 231 HG2 0.04 0.23 -0.19 -0.04 2.40 2.44 2nupA1 GLN 231 HG3 0.03 -0.07 -0.27 -0.04 2.39 2.04 2nupA1 GLN 231 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 2nupA1 GLN 231 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 2nupA1 PRO 232 HA 0.03 0.42 0.39 -0.51 4.44 4.77 2nupA1 PRO 232 HB2 0.02 -0.23 0.12 -0.04 2.28 2.15 2nupA1 PRO 232 HB3 0.02 0.16 0.15 -0.04 2.02 2.31 2nupA1 PRO 232 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 2nupA1 PRO 232 HG3 0.03 0.22 0.09 -0.04 2.03 2.33 2nupA1 PRO 232 HD2 0.03 -0.00 0.18 -0.04 3.68 3.84 2nupA1 PRO 232 HD3 0.04 0.22 0.26 -0.04 3.65 4.14 2nupA1 VAL 233 H 0.03 0.91 0.22 -0.55 8.24 8.86 2nupA1 VAL 233 HA 0.02 -0.06 0.36 -0.75 4.13 3.69 2nupA1 VAL 233 HB 0.02 0.09 0.04 -0.04 2.12 2.23 2nupA1 VAL 233 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.69 2nupA1 VAL 233 HG23 0.04 0.09 -0.11 -0.04 0.95 0.92 2nupA1 GLN 234 H 0.01 0.54 0.00 -0.55 8.47 8.47 2nupA1 GLN 234 HA -0.00 0.03 0.35 -0.75 4.36 3.98 2nupA1 GLN 234 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.13 2nupA1 GLN 234 HB3 0.00 -0.02 0.17 -0.04 2.02 2.13 2nupA1 GLN 234 HG2 0.01 0.34 0.07 -0.04 2.40 2.79 2nupA1 GLN 234 HG3 0.01 -0.04 -0.13 -0.04 2.39 2.19 2nupA1 GLN 234 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.84 2nupA1 GLN 234 HE22 0.01 0.12 -0.14 -0.04 7.69 7.64 2nupA1 LYS 235 H 0.01 0.38 -0.41 -0.55 8.42 7.84 2nupA1 LYS 235 HA 0.00 0.14 0.85 -0.75 4.32 4.56 2nupA1 LYS 235 HB2 0.01 0.13 0.05 -0.04 1.87 2.03 2nupA1 LYS 235 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2nupA1 LYS 235 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 2nupA1 LYS 235 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 2nupA1 LYS 235 HD2 0.01 0.07 0.00 -0.04 1.69 1.74 2nupA1 LYS 235 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2nupA1 LYS 235 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2nupA1 LYS 235 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 2nupA1 ILE 236 H 0.01 0.49 -0.01 -0.55 8.25 8.18 2nupA1 ILE 236 HA -0.00 0.08 0.86 -0.75 4.18 4.36 2nupA1 ILE 236 HB 0.02 0.30 -0.11 -0.04 1.89 2.06 2nupA1 ILE 236 HG12 0.01 0.06 -0.19 -0.04 1.49 1.33 2nupA1 ILE 236 HG13 0.02 0.03 -0.10 -0.04 1.21 1.12 2nupA1 ILE 236 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 2nupA1 ILE 236 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 2nupA1 ASP 237 H -0.01 0.75 0.06 -0.55 8.40 8.65 2nupA1 ASP 237 HA -0.03 -0.01 0.26 -0.75 4.63 4.10 2nupA1 ASP 237 HB2 -0.03 -0.01 -0.01 -0.04 2.71 2.62 2nupA1 ASP 237 HB3 -0.02 0.16 0.05 -0.04 2.70 2.85 2nupA1 MET 238 H -0.02 0.19 -0.29 -0.55 8.47 7.81 2nupA1 MET 238 HA -0.03 0.15 0.58 -0.75 4.52 4.46 2nupA1 MET 238 HB2 -0.02 0.02 0.03 -0.04 2.15 2.14 2nupA1 MET 238 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.97 2nupA1 MET 238 HG2 -0.02 0.03 -0.07 -0.04 2.63 2.54 2nupA1 MET 238 HG3 -0.02 0.06 -0.03 -0.04 2.56 2.54 2nupA1 MET 238 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.02 2nupA1 ASN 239 H -0.02 0.25 -0.10 -0.55 8.53 8.11 2nupA1 ASN 239 HA -0.02 0.05 0.45 -0.75 4.76 4.48 2nupA1 ASN 239 HB2 -0.01 0.18 0.21 -0.04 2.88 3.22 2nupA1 ASN 239 HB3 -0.01 -0.12 0.08 -0.04 2.79 2.69 2nupA1 ASN 239 HD21 -0.01 0.05 0.03 -0.04 7.03 7.07 2nupA1 ASN 239 HD22 -0.01 -0.17 0.05 -0.04 7.74 7.56 2nupA1 LEU 240 H -0.04 0.64 -0.02 -0.55 8.37 8.41 2nupA1 LEU 240 HA -0.08 -0.03 0.34 -0.75 4.35 3.83 2nupA1 LEU 240 HB2 -0.04 0.10 -0.00 -0.04 1.64 1.65 2nupA1 LEU 240 HB3 -0.09 0.11 -0.09 -0.04 1.64 1.53 2nupA1 LEU 240 HG -0.05 -0.00 -0.11 -0.04 1.64 1.44 2nupA1 LEU 240 HD13 -0.16 0.03 -0.14 -0.04 0.93 0.62 2nupA1 LEU 240 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.61 2nupA1 THR 241 H -0.06 0.43 -0.38 -0.55 8.28 7.73 2nupA1 THR 241 HA -0.10 0.04 0.36 -0.75 4.39 3.93 2nupA1 THR 241 HB -0.06 0.28 0.18 -0.04 4.32 4.68 2nupA1 THR 241 HG23 -0.04 0.03 0.04 -0.04 1.22 1.21 2nupA1 ASP 242 H -0.05 0.42 -0.33 -0.55 8.40 7.90 2nupA1 ASP 242 HA -0.05 0.04 0.42 -0.75 4.63 4.29 2nupA1 ASP 242 HB2 -0.03 0.08 0.18 -0.04 2.71 2.90 2nupA1 ASP 242 HB3 -0.03 -0.08 -0.02 -0.04 2.70 2.53 2nupA1 LEU 243 H -0.06 0.75 0.03 -0.55 8.37 8.54 2nupA1 LEU 243 HA -0.05 0.00 0.35 -0.75 4.35 3.89 2nupA1 LEU 243 HB2 -0.06 0.05 0.07 -0.04 1.64 1.66 2nupA1 LEU 243 HB3 -0.13 0.05 0.03 -0.04 1.64 1.55 2nupA1 LEU 243 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 2nupA1 LEU 243 HD13 -0.24 -0.01 -0.13 -0.04 0.93 0.51 2nupA1 LEU 243 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 2nupA1 LEU 244 H -0.12 0.74 -0.14 -0.55 8.37 8.30 2nupA1 LEU 244 HA -0.15 -0.06 0.34 -0.75 4.35 3.73 2nupA1 LEU 244 HB2 -0.15 0.19 0.08 -0.04 1.64 1.73 2nupA1 LEU 244 HB3 -0.17 -0.02 -0.03 -0.04 1.64 1.38 2nupA1 LEU 244 HG -0.23 0.02 -0.01 -0.04 1.64 1.38 2nupA1 LEU 244 HD13 -0.37 -0.02 -0.20 -0.04 0.93 0.31 2nupA1 LEU 244 HD23 -0.26 -0.03 -0.05 -0.04 0.89 0.52 2nupA1 GLY 245 H -0.08 0.25 -0.78 -0.55 8.43 7.27 2nupA1 GLY 245 HA2 -0.07 -0.00 0.43 -0.51 4.01 3.86 2nupA1 GLY 245 HA3 -0.06 0.01 0.29 -0.51 4.01 3.74 2nupA1 GLU 246 H -0.06 0.42 -0.13 -0.55 8.60 8.29 2nupA1 GLU 246 HA -0.04 0.11 0.73 -0.75 4.29 4.34 2nupA1 GLU 246 HB2 -0.03 0.07 0.09 -0.04 2.09 2.17 2nupA1 GLU 246 HB3 -0.02 -0.09 0.03 -0.04 1.99 1.86 2nupA1 GLU 246 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.22 2nupA1 GLU 246 HG3 -0.03 0.04 -0.10 -0.04 2.34 2.22 2nupA1 LEU 247 H -0.07 0.28 -0.31 -0.55 8.37 7.73 2nupA1 LEU 247 HA -0.03 -0.08 0.30 -0.75 4.35 3.79 2nupA1 LEU 247 HB2 -0.09 0.21 0.06 -0.04 1.64 1.79 2nupA1 LEU 247 HB3 -0.07 -0.05 -0.17 -0.04 1.64 1.31 2nupA1 LEU 247 HG -0.11 0.05 -0.09 -0.04 1.64 1.44 2nupA1 LEU 247 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.68 2nupA1 LEU 247 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2nupA1 GLN 248 H -0.01 0.09 0.17 -0.55 8.47 8.17 2nupA1 GLN 248 HA -0.03 0.15 0.95 -0.75 4.36 4.68 2nupA1 GLN 248 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 2nupA1 GLN 248 HB3 -0.02 0.03 0.03 -0.04 2.02 2.01 2nupA1 GLN 248 HG2 -0.01 0.08 0.09 -0.04 2.40 2.52 2nupA1 GLN 248 HG3 -0.01 -0.00 0.03 -0.04 2.39 2.36 2nupA1 GLN 248 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.83 2nupA1 GLN 248 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.59 2nupA1 ARG 249 H -0.02 0.02 0.12 -0.55 8.46 8.03 2nupA1 ARG 249 HA -0.02 0.17 0.49 -0.75 4.34 4.22 2nupA1 ARG 249 HB2 -0.00 0.02 0.21 -0.04 1.90 2.08 2nupA1 ARG 249 HB3 -0.01 -0.06 0.17 -0.04 1.80 1.85 2nupA1 ARG 249 HG2 -0.02 -0.09 0.03 -0.04 1.67 1.56 2nupA1 ARG 249 HG3 -0.01 0.15 -0.26 -0.04 1.67 1.51 2nupA1 ARG 249 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 2nupA1 ARG 249 HD3 -0.01 -0.08 0.05 -0.04 3.22 3.14 2nupA1 ASP 250 H 0.00 0.42 0.18 -0.55 8.40 8.45 2nupA1 ASP 250 HA 0.07 0.07 0.40 -0.75 4.63 4.42 2nupA1 ASP 250 HB2 0.05 -0.06 0.03 -0.04 2.71 2.69 2nupA1 ASP 250 HB3 0.09 0.06 0.11 -0.04 2.70 2.93 2nupA1 PRO 251 HA -0.10 0.11 0.35 -0.51 4.44 4.30 2nupA1 PRO 251 HB2 -0.41 -0.01 0.02 -0.04 2.28 1.84 2nupA1 PRO 251 HB3 -0.16 0.07 0.11 -0.04 2.02 1.99 2nupA1 PRO 251 HG2 -0.55 -0.06 0.04 -0.04 2.03 1.42 2nupA1 PRO 251 HG3 -0.17 0.04 0.05 -0.04 2.03 1.91 2nupA1 PRO 251 HD2 0.12 -0.07 0.21 -0.04 3.68 3.90 2nupA1 PRO 251 HD3 -0.01 0.27 0.18 -0.04 3.65 4.05 2nupA1 TRP 252 H 0.19 -0.07 -0.43 -0.55 7.97 7.11 2nupA1 TRP 252 HA -0.00 0.12 0.55 -0.75 4.62 4.53 2nupA1 TRP 252 HB2 0.00 -0.07 0.10 -0.04 3.23 3.22 2nupA1 TRP 252 HB3 0.00 0.09 0.04 -0.04 3.23 3.32 2nupA1 TRP 252 HD1 0.01 -0.10 0.08 -0.04 7.22 7.17 2nupA1 TRP 252 HE1 0.02 -0.03 0.02 -0.04 10.20 10.17 2nupA1 TRP 252 HE3 0.00 0.07 0.02 -0.04 7.59 7.65 2nupA1 TRP 252 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 2nupA1 TRP 252 HZ3 0.00 0.00 -0.00 -0.04 7.13 7.09 2nupA1 TRP 252 HH2 0.00 0.00 -0.02 -0.04 7.19 7.14 2nupA1 PRO 253 HA 0.06 0.06 0.36 -0.51 4.44 4.41 2nupA1 PRO 253 HB2 0.08 -0.02 -0.05 -0.04 2.28 2.24 2nupA1 PRO 253 HB3 0.04 -0.01 0.05 -0.04 2.02 2.07 2nupA1 PRO 253 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 2nupA1 PRO 253 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2nupA1 PRO 253 HD2 0.22 0.03 0.18 -0.04 3.68 4.07 2nupA1 PRO 253 HD3 -0.00 0.22 0.33 -0.04 3.65 4.15 2nupA1 VAL 254 H 0.04 0.15 0.06 -0.55 8.24 7.95 2nupA1 VAL 254 HA 0.05 0.20 0.81 -0.75 4.13 4.43 2nupA1 VAL 254 HB 0.03 -0.06 0.13 -0.04 2.12 2.17 2nupA1 VAL 254 HG13 0.02 0.04 -0.31 -0.04 0.97 0.68 2nupA1 VAL 254 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 2nupA1 PRO 255 HA 0.02 0.02 0.43 -0.51 4.44 4.40 2nupA1 PRO 255 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 2nupA1 PRO 255 HB3 0.03 0.00 0.07 -0.04 2.02 2.08 2nupA1 PRO 255 HG2 0.02 0.04 -0.05 -0.04 2.03 1.99 2nupA1 PRO 255 HG3 0.02 0.03 0.01 -0.04 2.03 2.06 2nupA1 PRO 255 HD2 0.03 0.15 0.15 -0.04 3.68 3.97 2nupA1 PRO 255 HD3 0.05 0.15 -0.05 -0.04 3.65 3.77 2nupA1 GLN 256 H 0.01 0.07 0.16 -0.55 8.47 8.17 2nupA1 GLN 256 HA 0.01 0.04 0.44 -0.75 4.36 4.10 2nupA1 GLN 256 HB2 0.01 -0.00 0.14 -0.04 2.15 2.25 2nupA1 GLN 256 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 2nupA1 GLN 256 HG2 0.01 -0.03 0.14 -0.04 2.40 2.48 2nupA1 GLN 256 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 2nupA1 GLN 256 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 2nupA1 GLN 256 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 2nupA1 GLY 257 H 0.01 0.14 0.21 -0.55 8.43 8.24 2nupA1 GLY 257 HA2 0.01 -0.01 0.37 -0.51 4.01 3.86 2nupA1 GLY 257 HA3 0.01 0.04 0.47 -0.51 4.01 4.01 2nupA1 LYS 258 H 0.01 0.37 -0.25 -0.55 8.42 8.00 2nupA1 LYS 258 HA 0.01 0.30 1.14 -0.75 4.32 5.01 2nupA1 LYS 258 HB2 0.01 0.15 -0.06 -0.04 1.87 1.93 2nupA1 LYS 258 HB3 0.01 0.10 0.09 -0.04 1.79 1.95 2nupA1 LYS 258 HG2 0.01 0.04 -0.32 -0.04 1.46 1.14 2nupA1 LYS 258 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.25 2nupA1 LYS 258 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2nupA1 LYS 258 HD3 0.01 0.03 -0.07 -0.04 1.68 1.60 2nupA1 LYS 258 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2nupA1 LYS 258 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2nupA1 ARG 259 H 0.00 0.43 0.35 -0.55 8.46 8.69 2nupA1 ARG 259 HA 0.00 0.10 0.71 -0.75 4.34 4.39 2nupA1 ARG 259 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.84 2nupA1 ARG 259 HB3 -0.01 0.07 0.07 -0.04 1.80 1.89 2nupA1 ARG 259 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.54 2nupA1 ARG 259 HG3 -0.00 -0.04 -0.24 -0.04 1.67 1.35 2nupA1 ARG 259 HD2 -0.02 0.00 -0.13 -0.04 3.22 3.04 2nupA1 ARG 259 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.06 2nupA1 PRO 260 HA 0.02 0.16 0.51 -0.51 4.44 4.61 2nupA1 PRO 260 HB2 0.01 -0.03 -0.11 -0.04 2.28 2.11 2nupA1 PRO 260 HB3 0.03 0.08 0.04 -0.04 2.02 2.13 2nupA1 PRO 260 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2nupA1 PRO 260 HG3 0.02 0.07 -0.01 -0.04 2.03 2.06 2nupA1 PRO 260 HD2 0.00 0.09 0.14 -0.04 3.68 3.87 2nupA1 PRO 260 HD3 0.00 0.11 0.19 -0.04 3.65 3.92 2nupA1 LEU 261 H 0.00 0.18 0.07 -0.55 8.37 8.07 2nupA1 LEU 261 HA -0.03 0.13 0.71 -0.75 4.35 4.41 2nupA1 LEU 261 HB2 -0.11 -0.06 0.19 -0.04 1.64 1.62 2nupA1 LEU 261 HB3 -0.09 0.03 0.02 -0.04 1.64 1.55 2nupA1 LEU 261 HG -0.05 0.04 0.03 -0.04 1.64 1.62 2nupA1 LEU 261 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 2nupA1 LEU 261 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 2nupA1 ARG 262 H 0.01 0.19 0.06 -0.55 8.46 8.17 2nupA1 ARG 262 HA 0.09 0.31 0.87 -0.75 4.34 4.86 2nupA1 ARG 262 HB2 0.03 0.03 -0.08 -0.04 1.90 1.83 2nupA1 ARG 262 HB3 0.06 0.06 0.21 -0.04 1.80 2.09 2nupA1 ARG 262 HG2 0.25 -0.18 -0.13 -0.04 1.67 1.57 2nupA1 ARG 262 HG3 0.27 0.01 -0.06 -0.04 1.67 1.84 2nupA1 ARG 262 HD2 0.15 -0.00 -0.04 -0.04 3.22 3.28 2nupA1 ARG 262 HD3 -0.01 -0.07 0.00 -0.04 3.22 3.10 2nupA1 SER 263 H 0.26 0.68 0.18 -0.55 8.46 9.03 2nupA1 SER 263 HA 0.06 0.24 0.66 -0.75 4.49 4.70 2nupA1 SER 263 HB2 0.16 -0.07 0.04 -0.04 3.95 4.04 2nupA1 SER 263 HB3 0.03 0.04 0.28 -0.04 3.93 4.23 2nupA1 SER 264 H 0.23 0.28 -0.46 -0.55 8.46 7.96 2nupA1 SER 264 HA -0.36 0.05 0.21 -0.75 4.49 3.64 2nupA1 SER 264 HB2 0.22 -0.00 -0.02 -0.04 3.95 4.10 2nupA1 SER 264 HB3 0.18 0.07 -0.03 -0.04 3.93 4.10 2nupA1 GLY 265 H 0.05 0.12 -0.32 -0.55 8.43 7.73 2nupA1 GLY 265 HA2 -0.04 0.06 0.42 -0.51 4.01 3.93 2nupA1 GLY 265 HA3 -0.14 0.40 0.35 -0.51 4.01 4.10 2nupA1 VAL 266 H -0.08 0.27 -0.11 -0.55 8.24 7.77 2nupA1 VAL 266 HA -0.06 0.05 0.53 -0.75 4.13 3.89 2nupA1 VAL 266 HB -0.05 0.08 0.02 -0.04 2.12 2.12 2nupA1 VAL 266 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 2nupA1 VAL 266 HG23 -0.10 -0.02 -0.32 -0.04 0.95 0.47 2nupA1 ALA 267 H -0.19 0.48 -0.22 -0.55 8.40 7.92 2nupA1 ALA 267 HA -0.15 0.03 0.28 -0.75 4.34 3.75 2nupA1 ALA 267 HB3 -0.78 0.03 -0.12 -0.04 1.41 0.50 2nupA1 LEU 268 H -0.14 0.43 -0.28 -0.55 8.37 7.83 2nupA1 LEU 268 HA -0.05 0.06 0.32 -0.75 4.35 3.93 2nupA1 LEU 268 HB2 0.06 0.20 0.16 -0.04 1.64 2.02 2nupA1 LEU 268 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 2nupA1 LEU 268 HG 0.08 -0.01 -0.02 -0.04 1.64 1.65 2nupA1 LEU 268 HD13 0.25 -0.00 -0.04 -0.04 0.93 1.09 2nupA1 LEU 268 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 2nupA1 SER 269 H -0.06 0.42 -0.17 -0.55 8.46 8.10 2nupA1 SER 269 HA -0.07 0.03 0.42 -0.75 4.49 4.11 2nupA1 SER 269 HB2 -0.05 0.05 0.09 -0.04 3.95 4.00 2nupA1 SER 269 HB3 -0.02 0.01 0.13 -0.04 3.93 4.00 2nupA1 ILE 270 H -0.11 0.64 -0.29 -0.55 8.25 7.95 2nupA1 ILE 270 HA -0.16 -0.01 0.41 -0.75 4.18 3.66 2nupA1 ILE 270 HB -0.15 0.14 0.07 -0.04 1.89 1.91 2nupA1 ILE 270 HG12 -0.38 -0.09 -0.05 -0.04 1.49 0.94 2nupA1 ILE 270 HG13 -0.18 0.02 -0.00 -0.04 1.21 1.00 2nupA1 ILE 270 HG23 -0.27 -0.01 -0.21 -0.04 0.93 0.39 2nupA1 ILE 270 HD13 -0.33 -0.01 -0.13 -0.04 0.88 0.36 2nupA1 ALA 271 H -0.07 0.45 -0.30 -0.55 8.40 7.94 2nupA1 ALA 271 HA -0.02 0.00 0.33 -0.75 4.34 3.90 2nupA1 ALA 271 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 2nupA1 VAL 272 H -0.03 0.59 -0.09 -0.55 8.24 8.16 2nupA1 VAL 272 HA 0.05 0.03 0.33 -0.75 4.13 3.79 2nupA1 VAL 272 HB -0.03 0.07 0.14 -0.04 2.12 2.26 2nupA1 VAL 272 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 2nupA1 VAL 272 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.93 2nupA1 GLY 273 H -0.05 0.67 -0.12 -0.55 8.43 8.38 2nupA1 GLY 273 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.87 2nupA1 GLY 273 HA3 -0.07 0.04 0.33 -0.51 4.01 3.80 2nupA1 LEU 274 H -0.07 0.66 -0.25 -0.55 8.37 8.17 2nupA1 LEU 274 HA -0.09 -0.04 0.26 -0.75 4.35 3.73 2nupA1 LEU 274 HB2 -0.13 0.02 0.06 -0.04 1.64 1.56 2nupA1 LEU 274 HB3 -0.03 0.17 0.13 -0.04 1.64 1.87 2nupA1 LEU 274 HG 0.04 0.01 -0.33 -0.04 1.64 1.32 2nupA1 LEU 274 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.61 2nupA1 LEU 274 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2nupA1 LEU 275 H 0.04 0.49 -0.17 -0.55 8.37 8.18 2nupA1 LEU 275 HA 0.16 -0.01 0.39 -0.75 4.35 4.14 2nupA1 LEU 275 HB2 0.12 0.08 0.03 -0.04 1.64 1.82 2nupA1 LEU 275 HB3 -0.05 0.07 -0.07 -0.04 1.64 1.55 2nupA1 LEU 275 HG -0.01 0.09 -0.04 -0.04 1.64 1.64 2nupA1 LEU 275 HD13 -0.32 -0.00 -0.16 -0.04 0.93 0.41 2nupA1 LEU 275 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.69 2nupA1 GLU 276 H 0.09 0.61 -0.23 -0.55 8.60 8.51 2nupA1 GLU 276 HA 0.07 0.02 0.26 -0.75 4.29 3.88 2nupA1 GLU 276 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 2nupA1 GLU 276 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 2nupA1 GLU 276 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2nupA1 GLU 276 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 2nupA1 CYS 277 H 0.02 0.38 -0.55 -0.55 8.50 7.80 2nupA1 CYS 277 HA -0.02 0.15 0.88 -0.75 4.58 4.84 2nupA1 CYS 277 HB2 -0.03 -0.10 0.09 -0.04 2.97 2.90 2nupA1 CYS 277 HB3 -0.03 -0.09 -0.07 -0.04 2.97 2.74 2nupA1 THR 278 H 0.04 0.24 -0.23 -0.55 8.28 7.78 2nupA1 THR 278 HA -0.21 0.14 0.96 -0.75 4.39 4.53 2nupA1 THR 278 HB -0.13 -0.08 -0.03 -0.04 4.32 4.04 2nupA1 THR 278 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2nupA1 PHE 279 H 0.22 0.42 0.07 -0.55 8.34 8.51 2nupA1 PHE 279 HA 0.05 0.21 0.80 -0.75 4.62 4.92 2nupA1 PHE 279 HB2 0.04 -0.06 0.09 -0.04 3.15 3.18 2nupA1 PHE 279 HB3 0.05 0.05 -0.02 -0.04 3.06 3.10 2nupA1 PHE 279 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.15 2nupA1 PHE 279 HE2 0.04 -0.07 -0.11 -0.04 7.38 7.20 2nupA1 PHE 279 HZ 0.04 -0.13 -0.14 -0.04 7.32 7.05 2nupA1 PRO 280 HA -0.02 0.03 0.60 -0.51 4.44 4.54 2nupA1 PRO 280 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.22 2nupA1 PRO 280 HB3 -0.01 0.14 0.11 -0.04 2.02 2.21 2nupA1 PRO 280 HG2 0.00 -0.00 0.04 -0.04 2.03 2.03 2nupA1 PRO 280 HG3 -0.01 -0.00 -0.02 -0.04 2.03 1.96 2nupA1 PRO 280 HD2 -0.02 0.13 -0.16 -0.04 3.68 3.59 2nupA1 PRO 280 HD3 0.01 0.07 -0.44 -0.04 3.65 3.24 2nupA1 ASN 281 H -0.15 0.33 0.24 -0.55 8.53 8.41 2nupA1 ASN 281 HA -0.01 0.18 0.44 -0.75 4.76 4.61 2nupA1 ASN 281 HB2 0.02 0.22 0.15 -0.04 2.88 3.22 2nupA1 ASN 281 HB3 0.01 -0.09 0.18 -0.04 2.79 2.86 2nupA1 ASN 281 HD21 -0.03 -0.07 -0.10 -0.04 7.03 6.79 2nupA1 ASN 281 HD22 -0.01 0.15 -0.34 -0.04 7.74 7.50 2nupA1 THR 282 H 0.17 0.30 0.02 -0.55 8.28 8.22 2nupA1 THR 282 HA 0.07 0.02 0.45 -0.75 4.39 4.18 2nupA1 THR 282 HB 0.13 0.03 -0.23 -0.04 4.32 4.21 2nupA1 THR 282 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2nupA1 GLY 283 H 0.01 0.09 0.09 -0.55 8.43 8.07 2nupA1 GLY 283 HA2 0.10 0.02 0.47 -0.51 4.01 4.09 2nupA1 GLY 283 HA3 -0.30 0.00 0.35 -0.51 4.01 3.55 2nupA1 ALA 284 H 0.01 0.21 0.40 -0.55 8.40 8.47 2nupA1 ALA 284 HA -0.40 0.16 0.85 -0.75 4.34 4.20 2nupA1 ALA 284 HB3 -0.49 0.00 -0.02 -0.04 1.41 0.87 2nupA1 ARG 285 H -0.34 0.71 0.31 -0.55 8.46 8.59 2nupA1 ARG 285 HA -0.07 0.19 1.13 -0.75 4.34 4.84 2nupA1 ARG 285 HB2 -0.23 0.04 -0.15 -0.04 1.90 1.52 2nupA1 ARG 285 HB3 -0.38 -0.04 0.20 -0.04 1.80 1.54 2nupA1 ARG 285 HG2 0.05 -0.09 -0.26 -0.04 1.67 1.32 2nupA1 ARG 285 HG3 -0.05 0.01 -0.08 -0.04 1.67 1.50 2nupA1 ARG 285 HD2 0.03 0.05 -0.10 -0.04 3.22 3.16 2nupA1 ARG 285 HD3 0.21 -0.03 -0.10 -0.04 3.22 3.26 2nupA1 ILE 286 H -0.02 0.72 0.22 -0.55 8.25 8.61 2nupA1 ILE 286 HA 0.03 0.17 0.76 -0.75 4.18 4.39 2nupA1 ILE 286 HB 0.02 0.03 0.32 -0.04 1.89 2.22 2nupA1 ILE 286 HG12 -0.01 0.00 -0.13 -0.04 1.49 1.32 2nupA1 ILE 286 HG13 -0.03 0.03 -0.10 -0.04 1.21 1.07 2nupA1 ILE 286 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.77 2nupA1 ILE 286 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 2nupA1 MET 287 H 0.10 0.51 0.21 -0.55 8.47 8.74 2nupA1 MET 287 HA 0.16 0.02 0.75 -0.75 4.52 4.69 2nupA1 MET 287 HB2 0.20 -0.04 0.11 -0.04 2.15 2.39 2nupA1 MET 287 HB3 0.23 -0.01 -0.06 -0.04 2.03 2.16 2nupA1 MET 287 HG2 0.25 -0.02 -0.19 -0.04 2.63 2.63 2nupA1 MET 287 HG3 0.14 0.10 -0.20 -0.04 2.56 2.55 2nupA1 MET 287 HE3 -0.38 -0.00 -0.09 -0.04 2.10 1.59 2nupA1 MET 288 H 0.04 0.58 0.16 -0.55 8.47 8.71 2nupA1 MET 288 HA 0.22 0.29 1.04 -0.75 4.52 5.31 2nupA1 MET 288 HB2 0.07 0.04 0.02 -0.04 2.15 2.25 2nupA1 MET 288 HB3 0.05 -0.02 0.16 -0.04 2.03 2.18 2nupA1 MET 288 HG2 0.19 -0.06 -0.19 -0.04 2.63 2.52 2nupA1 MET 288 HG3 0.17 0.04 -0.01 -0.04 2.56 2.72 2nupA1 MET 288 HE3 -0.16 -0.04 -0.08 -0.04 2.10 1.79 2nupA1 PHE 289 H 0.43 0.57 0.37 -0.55 8.34 9.16 2nupA1 PHE 289 HA 0.26 0.32 1.09 -0.75 4.62 5.53 2nupA1 PHE 289 HB2 -0.05 -0.09 0.23 -0.04 3.15 3.20 2nupA1 PHE 289 HB3 -0.30 -0.02 0.04 -0.04 3.06 2.73 2nupA1 PHE 289 HD2 -0.12 0.07 -0.06 -0.04 7.28 7.12 2nupA1 PHE 289 HE2 -0.48 0.05 -0.11 -0.04 7.38 6.80 2nupA1 PHE 289 HZ -0.21 0.04 -0.13 -0.04 7.32 6.98 2nupA1 ILE 290 H 0.31 0.84 0.38 -0.55 8.25 9.23 2nupA1 ILE 290 HA 0.24 0.09 1.04 -0.75 4.18 4.80 2nupA1 ILE 290 HB 0.10 0.02 0.02 -0.04 1.89 1.98 2nupA1 ILE 290 HG12 0.07 0.00 -0.14 -0.04 1.49 1.38 2nupA1 ILE 290 HG13 0.23 -0.02 -0.06 -0.04 1.21 1.33 2nupA1 ILE 290 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 2nupA1 ILE 290 HD13 0.18 0.02 -0.56 -0.04 0.88 0.48 2nupA1 GLY 291 H 0.12 0.12 0.20 -0.55 8.43 8.32 2nupA1 GLY 291 HA2 0.08 0.34 0.89 -0.51 4.01 4.81 2nupA1 GLY 291 HA3 0.10 0.00 0.30 -0.51 4.01 3.91 2nupA1 GLY 292 H 0.05 0.16 0.10 -0.55 8.43 8.20 2nupA1 GLY 292 HA2 -0.02 0.09 0.34 -0.51 4.01 3.91 2nupA1 GLY 292 HA3 0.00 0.08 0.37 -0.51 4.01 3.96 2nupA1 PRO 293 HA -0.01 0.50 0.62 -0.51 4.44 5.04 2nupA1 PRO 293 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.09 2nupA1 PRO 293 HB3 -0.04 -0.09 -0.21 -0.04 2.02 1.63 2nupA1 PRO 293 HG2 -0.02 0.03 -0.14 -0.04 2.03 1.86 2nupA1 PRO 293 HG3 -0.03 -0.02 -0.04 -0.04 2.03 1.90 2nupA1 PRO 293 HD2 -0.01 0.07 0.19 -0.04 3.68 3.88 2nupA1 PRO 293 HD3 -0.03 0.33 0.19 -0.04 3.65 4.10 2nupA1 ALA 294 H 0.02 0.17 0.19 -0.55 8.40 8.24 2nupA1 ALA 294 HA 0.08 0.12 0.64 -0.75 4.34 4.43 2nupA1 ALA 294 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 2nupA1 THR 295 H 0.01 0.40 0.32 -0.55 8.28 8.47 2nupA1 THR 295 HA -0.12 0.29 1.03 -0.75 4.39 4.84 2nupA1 THR 295 HB -0.05 -0.07 0.09 -0.04 4.32 4.25 2nupA1 THR 295 HG23 -0.03 0.06 -0.25 -0.04 1.22 0.97 2nupA1 GLN 296 H -0.05 0.14 -0.19 -0.55 8.47 7.83 2nupA1 GLN 296 HA -0.09 0.06 0.67 -0.75 4.36 4.24 2nupA1 GLN 296 HB2 -0.06 0.03 -0.14 -0.04 2.15 1.94 2nupA1 GLN 296 HB3 -0.03 -0.05 -0.14 -0.04 2.02 1.75 2nupA1 GLN 296 HG2 -0.05 0.30 0.01 -0.04 2.40 2.61 2nupA1 GLN 296 HG3 -0.06 -0.02 0.00 -0.04 2.39 2.27 2nupA1 GLN 296 HE21 -0.13 -0.04 -0.03 -0.04 6.97 6.72 2nupA1 GLN 296 HE22 -0.08 0.00 -0.02 -0.04 7.69 7.55 2nupA1 GLY 297 H -0.11 0.07 -0.01 -0.55 8.43 7.82 2nupA1 GLY 297 HA2 -0.13 0.01 -0.12 -0.51 4.01 3.27 2nupA1 GLY 297 HA3 -0.10 -0.05 0.27 -0.51 4.01 3.62 2nupA1 PRO 298 HA -0.23 -0.03 0.37 -0.51 4.44 4.03 2nupA1 PRO 298 HB2 -0.82 0.05 -0.05 -0.04 2.28 1.42 2nupA1 PRO 298 HB3 -0.44 0.06 0.05 -0.04 2.02 1.64 2nupA1 PRO 298 HG2 -0.18 -0.05 0.05 -0.04 2.03 1.81 2nupA1 PRO 298 HG3 -0.15 0.05 0.05 -0.04 2.03 1.94 2nupA1 PRO 298 HD2 -0.18 0.04 -0.01 -0.04 3.68 3.49 2nupA1 PRO 298 HD3 -0.12 0.31 0.21 -0.04 3.65 4.01 2nupA1 GLY 299 H -0.18 0.19 0.13 -0.55 8.43 8.03 2nupA1 GLY 299 HA2 0.11 0.17 0.42 -0.51 4.01 4.21 2nupA1 GLY 299 HA3 -0.13 0.16 0.72 -0.51 4.01 4.24 2nupA1 MET 300 H -0.07 -0.13 -0.13 -0.55 8.47 7.59 2nupA1 MET 300 HA -0.08 0.02 0.06 -0.75 4.52 3.77 2nupA1 MET 300 HB2 -0.14 -0.14 0.09 -0.04 2.15 1.92 2nupA1 MET 300 HB3 -0.29 0.04 -0.12 -0.04 2.03 1.61 2nupA1 MET 300 HG2 -0.47 0.14 -0.12 -0.04 2.63 2.13 2nupA1 MET 300 HG3 -0.20 -0.09 -0.43 -0.04 2.56 1.80 2nupA1 MET 300 HE3 -0.08 0.04 0.05 -0.04 2.10 2.08 2nupA1 VAL 301 H -0.15 0.59 0.31 -0.55 8.24 8.44 2nupA1 VAL 301 HA 0.02 0.12 0.87 -0.75 4.13 4.38 2nupA1 VAL 301 HB -0.04 0.12 0.17 -0.04 2.12 2.32 2nupA1 VAL 301 HG13 -0.04 -0.04 -0.11 -0.04 0.97 0.73 2nupA1 VAL 301 HG23 0.01 0.06 -0.00 -0.04 0.95 0.97 2nupA1 VAL 302 H -0.23 0.38 0.30 -0.55 8.24 8.14 2nupA1 VAL 302 HA 0.06 0.03 0.52 -0.75 4.13 3.99 2nupA1 VAL 302 HB -0.01 -0.05 -0.25 -0.04 2.12 1.77 2nupA1 VAL 302 HG13 -0.04 0.05 -0.24 -0.04 0.97 0.70 2nupA1 VAL 302 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 2nupA1 GLY 303 H 0.09 0.14 0.11 -0.55 8.43 8.22 2nupA1 GLY 303 HA2 -0.08 0.19 0.71 -0.51 4.01 4.33 2nupA1 GLY 303 HA3 0.06 -0.01 0.35 -0.51 4.01 3.91 2nupA1 ASP 304 H -0.01 0.16 0.18 -0.55 8.40 8.18 2nupA1 ASP 304 HA -0.01 0.17 0.51 -0.75 4.63 4.54 2nupA1 ASP 304 HB2 -0.01 0.10 0.23 -0.04 2.71 2.99 2nupA1 ASP 304 HB3 -0.02 0.10 0.11 -0.04 2.70 2.84 2nupA1 GLU 305 H 0.02 0.02 -0.54 -0.55 8.60 7.55 2nupA1 GLU 305 HA 0.01 0.26 0.83 -0.75 4.29 4.63 2nupA1 GLU 305 HB2 0.02 -0.03 0.15 -0.04 2.09 2.20 2nupA1 GLU 305 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 2nupA1 GLU 305 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.21 2nupA1 GLU 305 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2nupA1 LEU 306 H 0.01 0.65 0.22 -0.55 8.37 8.70 2nupA1 LEU 306 HA 0.00 0.08 0.21 -0.75 4.35 3.89 2nupA1 LEU 306 HB2 0.00 0.01 0.02 -0.04 1.64 1.64 2nupA1 LEU 306 HB3 0.00 -0.04 -0.07 -0.04 1.64 1.50 2nupA1 LEU 306 HG 0.00 0.06 -0.57 -0.04 1.64 1.09 2nupA1 LEU 306 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2nupA1 LEU 306 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.73 2nupA1 LYS 307 H 0.01 0.04 -0.40 -0.55 8.42 7.51 2nupA1 LYS 307 HA 0.01 -0.00 0.30 -0.75 4.32 3.87 2nupA1 LYS 307 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.82 2nupA1 LYS 307 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2nupA1 LYS 307 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 2nupA1 LYS 307 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2nupA1 LYS 307 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2nupA1 LYS 307 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2nupA1 LYS 307 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2nupA1 LYS 307 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 2nupA1 THR 308 H 0.02 0.30 -0.25 -0.55 8.28 7.80 2nupA1 THR 308 HA 0.02 0.13 0.76 -0.75 4.39 4.54 2nupA1 THR 308 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 2nupA1 THR 308 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.11 2nupA1 PRO 309 HA 0.00 0.08 0.61 -0.51 4.44 4.62 2nupA1 PRO 309 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 2nupA1 PRO 309 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2nupA1 PRO 309 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 2nupA1 PRO 309 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2nupA1 PRO 309 HD2 0.01 0.00 0.28 -0.04 3.68 3.93 2nupA1 PRO 309 HD3 0.01 0.31 0.29 -0.04 3.65 4.22 2nupA1 ILE 310 H -0.01 0.06 0.17 -0.55 8.25 7.93 2nupA1 ILE 310 HA -0.00 0.04 0.44 -0.75 4.18 3.91 2nupA1 ILE 310 HB -0.05 -0.05 0.09 -0.04 1.89 1.85 2nupA1 ILE 310 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 2nupA1 ILE 310 HG13 -0.02 0.03 0.12 -0.04 1.21 1.29 2nupA1 ILE 310 HG23 -0.06 0.02 -0.04 -0.04 0.93 0.80 2nupA1 ILE 310 HD13 -0.04 -0.06 -0.01 -0.04 0.88 0.72 2nupA1 ARG 311 H -0.02 0.08 0.19 -0.55 8.46 8.16 2nupA1 ARG 311 HA -0.02 0.12 0.42 -0.75 4.34 4.12 2nupA1 ARG 311 HB2 -0.04 0.03 0.10 -0.04 1.90 1.95 2nupA1 ARG 311 HB3 -0.01 0.01 0.21 -0.04 1.80 1.96 2nupA1 ARG 311 HG2 -0.19 -0.04 -0.21 -0.04 1.67 1.18 2nupA1 ARG 311 HG3 -0.11 0.02 -0.02 -0.04 1.67 1.52 2nupA1 ARG 311 HD2 -0.02 0.13 0.12 -0.04 3.22 3.41 2nupA1 ARG 311 HD3 -0.07 -0.10 0.13 -0.04 3.22 3.13 2nupA1 SER 312 H -0.01 0.14 0.28 -0.55 8.46 8.31 2nupA1 SER 312 HA -0.16 0.19 0.90 -0.75 4.49 4.67 2nupA1 SER 312 HB2 0.07 0.03 0.19 -0.04 3.95 4.20 2nupA1 SER 312 HB3 0.03 0.19 0.07 -0.04 3.93 4.17 2nupA1 TRP 313 H -0.05 0.27 0.22 -0.55 7.97 7.86 2nupA1 TRP 313 HA -0.17 0.10 0.40 -0.75 4.62 4.21 2nupA1 TRP 313 HB2 -0.49 -0.03 0.14 -0.04 3.23 2.81 2nupA1 TRP 313 HB3 -1.03 0.07 -0.04 -0.04 3.23 2.20 2nupA1 TRP 313 HD1 -0.25 0.41 -0.02 -0.04 7.22 7.32 2nupA1 TRP 313 HE1 -0.13 0.10 -0.40 -0.04 10.20 9.72 2nupA1 TRP 313 HE3 -0.20 -0.06 0.03 -0.04 7.59 7.32 2nupA1 TRP 313 HZ2 -0.08 0.08 0.00 -0.04 7.44 7.40 2nupA1 TRP 313 HZ3 -0.08 0.05 -0.02 -0.04 7.13 7.03 2nupA1 TRP 313 HH2 -0.06 0.11 -0.02 -0.04 7.19 7.18 2nupA1 HIS 314 H 0.24 0.07 -0.13 -0.55 8.41 8.04 2nupA1 HIS 314 HA 0.43 0.14 0.43 -0.75 4.63 4.87 2nupA1 HIS 314 HB2 0.15 -0.08 0.11 -0.04 3.26 3.41 2nupA1 HIS 314 HB3 0.14 0.09 -0.01 -0.04 3.20 3.37 2nupA1 HIS 314 HD2 0.19 -0.02 0.06 -0.04 6.97 7.15 2nupA1 HIS 314 HE1 -0.07 0.06 0.01 -0.04 7.75 7.70 2nupA1 ASP 315 H 0.18 -0.01 -0.23 -0.55 8.40 7.80 2nupA1 ASP 315 HA 0.11 0.09 0.33 -0.75 4.63 4.41 2nupA1 ASP 315 HB2 0.04 -0.10 0.26 -0.04 2.71 2.86 2nupA1 ASP 315 HB3 0.04 0.30 0.04 -0.04 2.70 3.04 2nupA1 ILE 316 H 0.11 0.44 -0.18 -0.55 8.25 8.07 2nupA1 ILE 316 HA 0.07 -0.05 0.32 -0.75 4.18 3.76 2nupA1 ILE 316 HB 0.03 -0.07 0.05 -0.04 1.89 1.86 2nupA1 ILE 316 HG12 0.07 -0.07 0.08 -0.04 1.49 1.52 2nupA1 ILE 316 HG13 0.10 -0.02 -0.00 -0.04 1.21 1.24 2nupA1 ILE 316 HG23 0.41 0.10 0.01 -0.04 0.93 1.41 2nupA1 ILE 316 HD13 0.16 0.02 -0.07 -0.04 0.88 0.95 2nupA1 ASP 317 H 0.22 0.42 -0.29 -0.55 8.40 8.20 2nupA1 ASP 317 HA 0.15 0.09 0.56 -0.75 4.63 4.67 2nupA1 ASP 317 HB2 0.35 0.05 0.15 -0.04 2.71 3.22 2nupA1 ASP 317 HB3 0.24 0.03 0.11 -0.04 2.70 3.04 2nupA1 LYS 318 H 0.13 0.41 -0.16 -0.55 8.42 8.25 2nupA1 LYS 318 HA 0.07 0.16 0.68 -0.75 4.32 4.47 2nupA1 LYS 318 HB2 0.08 -0.02 0.08 -0.04 1.87 1.97 2nupA1 LYS 318 HB3 0.05 -0.03 0.15 -0.04 1.79 1.92 2nupA1 LYS 318 HG2 0.08 0.02 -0.06 -0.04 1.46 1.46 2nupA1 LYS 318 HG3 0.15 0.10 0.00 -0.04 1.46 1.67 2nupA1 LYS 318 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.63 2nupA1 LYS 318 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 2nupA1 LYS 318 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 2nupA1 LYS 318 HE3 0.13 -0.04 -0.01 -0.04 2.99 3.02 2nupA1 ASP 319 H 0.07 0.28 -0.77 -0.55 8.40 7.43 2nupA1 ASP 319 HA 0.04 -0.00 0.26 -0.75 4.63 4.17 2nupA1 ASP 319 HB2 0.02 0.08 -0.00 -0.04 2.71 2.77 2nupA1 ASP 319 HB3 0.02 -0.07 0.14 -0.04 2.70 2.74 2nupA1 ASN 320 H 0.04 0.62 -0.25 -0.55 8.53 8.39 2nupA1 ASN 320 HA -0.00 0.13 0.75 -0.75 4.76 4.89 2nupA1 ASN 320 HB2 0.02 0.16 -0.05 -0.04 2.88 2.97 2nupA1 ASN 320 HB3 0.04 -0.03 0.12 -0.04 2.79 2.87 2nupA1 ASN 320 HD21 0.02 -0.01 0.06 -0.04 7.03 7.06 2nupA1 ASN 320 HD22 0.03 -0.02 0.06 -0.04 7.74 7.77 2nupA1 ALA 321 H -0.01 0.23 -0.35 -0.55 8.40 7.73 2nupA1 ALA 321 HA -0.02 0.11 0.53 -0.75 4.34 4.21 2nupA1 ALA 321 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 2nupA1 LYS 322 H -0.15 0.22 0.01 -0.55 8.42 7.95 2nupA1 LYS 322 HA -0.11 0.14 0.30 -0.75 4.32 3.90 2nupA1 LYS 322 HB2 -0.28 0.04 0.10 -0.04 1.87 1.70 2nupA1 LYS 322 HB3 -0.18 0.06 0.08 -0.04 1.79 1.71 2nupA1 LYS 322 HG2 -0.33 -0.01 0.02 -0.04 1.46 1.10 2nupA1 LYS 322 HG3 -1.12 -0.01 -0.17 -0.04 1.46 0.12 2nupA1 LYS 322 HD2 -0.38 0.01 -0.05 -0.04 1.69 1.23 2nupA1 LYS 322 HD3 -0.21 0.04 -0.01 -0.04 1.68 1.46 2nupA1 LYS 322 HE2 -0.17 0.02 -0.03 -0.04 2.99 2.77 2nupA1 LYS 322 HE3 -0.57 -0.04 -0.08 -0.04 2.99 2.26 2nupA1 TYR 323 H -0.03 0.05 -0.36 -0.55 8.29 7.39 2nupA1 TYR 323 HA 0.01 0.21 0.89 -0.75 4.56 4.91 2nupA1 TYR 323 HB2 -0.00 0.13 -0.11 -0.04 3.06 3.03 2nupA1 TYR 323 HB3 0.01 0.18 -0.26 -0.04 2.98 2.87 2nupA1 TYR 323 HD2 -0.00 0.07 -0.17 -0.04 7.15 7.00 2nupA1 TYR 323 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 2nupA1 VAL 324 H 0.07 0.11 -0.01 -0.55 8.24 7.87 2nupA1 VAL 324 HA 0.06 0.04 0.31 -0.75 4.13 3.78 2nupA1 VAL 324 HB 0.02 0.08 0.15 -0.04 2.12 2.33 2nupA1 VAL 324 HG13 0.01 0.02 -0.18 -0.04 0.97 0.79 2nupA1 VAL 324 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.94 2nupA1 LYS 325 H 0.04 0.16 -0.14 -0.55 8.42 7.92 2nupA1 LYS 325 HA 0.05 0.13 0.48 -0.75 4.32 4.22 2nupA1 LYS 325 HB2 0.03 -0.01 0.10 -0.04 1.87 1.94 2nupA1 LYS 325 HB3 0.03 0.06 0.01 -0.04 1.79 1.85 2nupA1 LYS 325 HG2 0.03 0.06 0.02 -0.04 1.46 1.53 2nupA1 LYS 325 HG3 0.03 -0.05 0.02 -0.04 1.46 1.43 2nupA1 LYS 325 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2nupA1 LYS 325 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 2nupA1 LYS 325 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2nupA1 LYS 325 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2nupA1 LYS 326 H 0.05 0.15 -0.07 -0.55 8.42 8.00 2nupA1 LYS 326 HA 0.05 0.06 0.41 -0.75 4.32 4.09 2nupA1 LYS 326 HB2 0.05 0.03 0.15 -0.04 1.87 2.07 2nupA1 LYS 326 HB3 0.09 0.02 0.07 -0.04 1.79 1.93 2nupA1 LYS 326 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2nupA1 LYS 326 HG3 0.03 0.03 0.07 -0.04 1.46 1.54 2nupA1 LYS 326 HD2 0.03 0.04 0.04 -0.04 1.69 1.75 2nupA1 LYS 326 HD3 0.06 -0.02 0.03 -0.04 1.68 1.71 2nupA1 LYS 326 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 2nupA1 LYS 326 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 2nupA1 GLY 327 H 0.12 0.80 -0.13 -0.55 8.43 8.67 2nupA1 GLY 327 HA2 0.14 -0.24 0.45 -0.51 4.01 3.84 2nupA1 GLY 327 HA3 0.16 0.21 0.21 -0.51 4.01 4.08 2nupA1 THR 328 H 0.11 0.74 0.01 -0.55 8.28 8.58 2nupA1 THR 328 HA 0.15 0.13 0.57 -0.75 4.39 4.49 2nupA1 THR 328 HB 0.06 0.06 0.30 -0.04 4.32 4.70 2nupA1 THR 328 HG23 0.05 0.00 -0.15 -0.04 1.22 1.08 2nupA1 LYS 329 H 0.08 0.79 0.03 -0.55 8.42 8.76 2nupA1 LYS 329 HA 0.04 0.03 0.41 -0.75 4.32 4.05 2nupA1 LYS 329 HB2 0.04 0.05 0.13 -0.04 1.87 2.05 2nupA1 LYS 329 HB3 0.05 0.05 0.17 -0.04 1.79 2.02 2nupA1 LYS 329 HG2 0.03 -0.04 -0.08 -0.04 1.46 1.32 2nupA1 LYS 329 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 2nupA1 LYS 329 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2nupA1 LYS 329 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 2nupA1 LYS 329 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2nupA1 LYS 329 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 2nupA1 HIS 330 H 0.13 0.43 -0.24 -0.55 8.41 8.19 2nupA1 HIS 330 HA -0.09 0.00 0.44 -0.75 4.63 4.23 2nupA1 HIS 330 HB2 -0.12 -0.07 0.12 -0.04 3.26 3.16 2nupA1 HIS 330 HB3 -0.15 0.19 0.23 -0.04 3.20 3.42 2nupA1 HIS 330 HD2 -1.39 0.01 -0.08 -0.04 6.97 5.46 2nupA1 HIS 330 HE1 -0.22 -0.01 -0.09 -0.04 7.75 7.39 2nupA1 PHE 331 H 0.14 0.53 0.04 -0.55 8.34 8.49 2nupA1 PHE 331 HA -0.31 -0.01 0.54 -0.75 4.62 4.09 2nupA1 PHE 331 HB2 -0.03 0.42 0.24 -0.04 3.15 3.74 2nupA1 PHE 331 HB3 -0.07 -0.07 0.16 -0.04 3.06 3.04 2nupA1 PHE 331 HD2 -0.01 0.16 0.02 -0.04 7.28 7.41 2nupA1 PHE 331 HE2 0.03 0.12 0.01 -0.04 7.38 7.50 2nupA1 PHE 331 HZ 0.05 -0.13 -0.16 -0.04 7.32 7.04 2nupA1 GLU 332 H 0.05 0.44 -0.33 -0.55 8.60 8.22 2nupA1 GLU 332 HA 0.03 0.02 0.50 -0.75 4.29 4.08 2nupA1 GLU 332 HB2 0.05 0.21 0.13 -0.04 2.09 2.44 2nupA1 GLU 332 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 2nupA1 GLU 332 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 2nupA1 GLU 332 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 2nupA1 ALA 333 H -0.05 0.49 -0.04 -0.55 8.40 8.25 2nupA1 ALA 333 HA -0.03 0.05 0.47 -0.75 4.34 4.08 2nupA1 ALA 333 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2nupA1 LEU 334 H -0.20 0.45 -0.09 -0.55 8.37 7.99 2nupA1 LEU 334 HA -0.10 -0.00 0.40 -0.75 4.35 3.90 2nupA1 LEU 334 HB2 -0.21 0.07 0.19 -0.04 1.64 1.66 2nupA1 LEU 334 HB3 -0.10 0.01 -0.06 -0.04 1.64 1.45 2nupA1 LEU 334 HG -0.51 0.05 0.07 -0.04 1.64 1.22 2nupA1 LEU 334 HD13 -0.44 -0.00 -0.04 -0.04 0.93 0.40 2nupA1 LEU 334 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 2nupA1 ALA 335 H -0.02 0.60 -0.22 -0.55 8.40 8.21 2nupA1 ALA 335 HA 0.01 0.01 0.40 -0.75 4.34 4.00 2nupA1 ALA 335 HB3 0.02 0.07 -0.03 -0.04 1.41 1.42 2nupA1 ASN 336 H -0.01 0.43 -0.26 -0.55 8.53 8.14 2nupA1 ASN 336 HA -0.00 0.07 0.49 -0.75 4.76 4.57 2nupA1 ASN 336 HB2 -0.01 0.10 0.18 -0.04 2.88 3.12 2nupA1 ASN 336 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 2nupA1 ASN 336 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2nupA1 ASN 336 HD22 0.00 -0.01 0.05 -0.04 7.74 7.73 2nupA1 ARG 337 H -0.03 0.53 -0.04 -0.55 8.46 8.37 2nupA1 ARG 337 HA -0.03 0.00 0.43 -0.75 4.34 3.98 2nupA1 ARG 337 HB2 -0.04 0.07 0.21 -0.04 1.90 2.10 2nupA1 ARG 337 HB3 -0.03 -0.02 -0.04 -0.04 1.80 1.67 2nupA1 ARG 337 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.57 2nupA1 ARG 337 HG3 -0.04 0.10 0.02 -0.04 1.67 1.71 2nupA1 ARG 337 HD2 -0.04 -0.08 -0.05 -0.04 3.22 3.00 2nupA1 ARG 337 HD3 -0.06 -0.04 -0.09 -0.04 3.22 2.99 2nupA1 ALA 338 H -0.02 0.67 -0.12 -0.55 8.40 8.39 2nupA1 ALA 338 HA -0.01 0.01 0.49 -0.75 4.34 4.08 2nupA1 ALA 338 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2nupA1 ALA 339 H -0.00 0.70 0.04 -0.55 8.40 8.59 2nupA1 ALA 339 HA 0.01 0.00 0.39 -0.75 4.34 3.98 2nupA1 ALA 339 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2nupA1 THR 340 H -0.03 0.49 -0.46 -0.55 8.28 7.73 2nupA1 THR 340 HA -0.02 0.04 0.46 -0.75 4.39 4.11 2nupA1 THR 340 HB -0.04 0.06 0.16 -0.04 4.32 4.46 2nupA1 THR 340 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.04 2nupA1 THR 341 H -0.09 0.45 0.01 -0.55 8.28 8.10 2nupA1 THR 341 HA -0.12 0.02 0.47 -0.75 4.39 4.00 2nupA1 THR 341 HB -0.34 0.03 0.13 -0.04 4.32 4.11 2nupA1 THR 341 HG23 -0.39 -0.05 0.07 -0.04 1.22 0.82 2nupA1 GLY 342 H -0.09 0.31 -0.50 -0.55 8.43 7.61 2nupA1 GLY 342 HA2 0.00 0.05 0.22 -0.51 4.01 3.77 2nupA1 GLY 342 HA3 -0.02 0.07 0.61 -0.51 4.01 4.15 2nupA1 HIS 343 H -0.00 0.51 0.08 -0.55 8.41 8.46 2nupA1 HIS 343 HA 0.02 0.19 0.94 -0.75 4.63 5.03 2nupA1 HIS 343 HB2 0.00 -0.06 0.02 -0.04 3.26 3.18 2nupA1 HIS 343 HB3 0.00 -0.01 -0.08 -0.04 3.20 3.08 2nupA1 HIS 343 HD2 0.02 0.23 -0.23 -0.04 6.97 6.95 2nupA1 HIS 343 HE1 0.06 0.01 -0.52 -0.04 7.75 7.25 2nupA1 VAL 344 H 0.08 0.49 0.27 -0.55 8.24 8.53 2nupA1 VAL 344 HA 0.00 0.07 0.73 -0.75 4.13 4.17 2nupA1 VAL 344 HB -0.03 0.03 0.14 -0.04 2.12 2.22 2nupA1 VAL 344 HG13 -0.18 -0.02 -0.28 -0.04 0.97 0.45 2nupA1 VAL 344 HG23 -0.01 -0.03 -0.20 -0.04 0.95 0.66 2nupA1 ILE 345 H -0.03 0.22 0.14 -0.55 8.25 8.02 2nupA1 ILE 345 HA -0.00 0.23 1.12 -0.75 4.18 4.77 2nupA1 ILE 345 HB -0.01 0.10 -0.08 -0.04 1.89 1.86 2nupA1 ILE 345 HG12 0.02 0.01 -0.11 -0.04 1.49 1.37 2nupA1 ILE 345 HG13 0.02 0.01 -0.30 -0.04 1.21 0.90 2nupA1 ILE 345 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 2nupA1 ILE 345 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 2nupA1 ASP 346 H 0.01 0.84 0.30 -0.55 8.40 9.01 2nupA1 ASP 346 HA -0.09 0.24 0.87 -0.75 4.63 4.90 2nupA1 ASP 346 HB2 0.17 -0.05 0.08 -0.04 2.71 2.87 2nupA1 ASP 346 HB3 0.09 -0.01 -0.04 -0.04 2.70 2.70 2nupA1 ILE 347 H -0.25 0.54 0.15 -0.55 8.25 8.14 2nupA1 ILE 347 HA -0.05 0.14 0.90 -0.75 4.18 4.41 2nupA1 ILE 347 HB -0.13 0.06 0.16 -0.04 1.89 1.93 2nupA1 ILE 347 HG12 -0.05 0.02 -0.14 -0.04 1.49 1.28 2nupA1 ILE 347 HG13 -0.08 0.10 -0.48 -0.04 1.21 0.70 2nupA1 ILE 347 HG23 -0.07 -0.05 -0.24 -0.04 0.93 0.53 2nupA1 ILE 347 HD13 -0.13 -0.02 -0.13 -0.04 0.88 0.56 2nupA1 TYR 348 H 0.07 0.96 0.29 -0.55 8.29 9.06 2nupA1 TYR 348 HA 0.13 0.13 0.94 -0.75 4.56 5.01 2nupA1 TYR 348 HB2 -0.17 -0.02 0.18 -0.04 3.06 3.01 2nupA1 TYR 348 HB3 0.42 -0.04 -0.03 -0.04 2.98 3.29 2nupA1 TYR 348 HD2 -0.04 0.12 -0.13 -0.04 7.15 7.06 2nupA1 TYR 348 HE2 0.29 0.01 -0.13 -0.04 6.85 6.98 2nupA1 ALA 349 H 0.05 0.69 0.13 -0.55 8.40 8.72 2nupA1 ALA 349 HA 0.05 0.20 1.10 -0.75 4.34 4.93 2nupA1 ALA 349 HB3 -0.05 -0.01 -0.07 -0.04 1.41 1.24 2nupA1 CYS 350 H -0.34 0.67 0.18 -0.55 8.50 8.45 2nupA1 CYS 350 HA -0.31 0.40 0.93 -0.75 4.58 4.84 2nupA1 CYS 350 HB2 -2.09 -0.01 -0.10 -0.04 2.97 0.73 2nupA1 CYS 350 HB3 -0.66 -0.16 -0.59 -0.04 2.97 1.51 2nupA1 ALA 351 H -0.19 0.54 0.26 -0.55 8.40 8.46 2nupA1 ALA 351 HA -0.13 0.03 0.58 -0.75 4.34 4.07 2nupA1 ALA 351 HB3 -0.08 0.02 -0.13 -0.04 1.41 1.18 2nupA1 LEU 352 H -0.06 0.06 0.24 -0.55 8.37 8.06 2nupA1 LEU 352 HA -0.06 0.12 0.71 -0.75 4.35 4.37 2nupA1 LEU 352 HB2 -0.03 -0.04 0.18 -0.04 1.64 1.71 2nupA1 LEU 352 HB3 -0.03 -0.00 0.10 -0.04 1.64 1.66 2nupA1 LEU 352 HG -0.04 -0.01 0.11 -0.04 1.64 1.66 2nupA1 LEU 352 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.92 2nupA1 LEU 352 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.82 2nupA1 ASP 353 H -0.05 0.00 0.04 -0.55 8.40 7.85 2nupA1 ASP 353 HA -0.04 0.12 0.63 -0.75 4.63 4.58 2nupA1 ASP 353 HB2 -0.04 0.07 0.10 -0.04 2.71 2.80 2nupA1 ASP 353 HB3 -0.04 -0.12 0.20 -0.04 2.70 2.70 2nupA1 GLN 354 H -0.06 0.05 0.12 -0.55 8.47 8.04 2nupA1 GLN 354 HA -0.10 0.16 0.46 -0.75 4.36 4.13 2nupA1 GLN 354 HB2 -0.09 0.04 0.06 -0.04 2.15 2.12 2nupA1 GLN 354 HB3 -0.12 -0.23 0.10 -0.04 2.02 1.72 2nupA1 GLN 354 HG2 -0.11 0.05 0.03 -0.04 2.40 2.33 2nupA1 GLN 354 HG3 -0.09 0.08 0.06 -0.04 2.39 2.40 2nupA1 GLN 354 HE21 -0.22 0.16 0.19 -0.04 6.97 7.06 2nupA1 GLN 354 HE22 -0.11 0.06 -0.00 -0.04 7.69 7.59 2nupA1 THR 355 H -0.11 -0.06 0.12 -0.55 8.28 7.67 2nupA1 THR 355 HA -0.06 0.27 0.69 -0.75 4.39 4.53 2nupA1 THR 355 HB -0.10 -0.05 -0.06 -0.04 4.32 4.07 2nupA1 THR 355 HG23 -0.06 0.03 -0.37 -0.04 1.22 0.78 2nupA1 GLY 356 H -0.12 -0.17 0.14 -0.55 8.43 7.73 2nupA1 GLY 356 HA2 -0.12 -0.01 0.28 -0.51 4.01 3.65 2nupA1 GLY 356 HA3 -0.12 0.30 0.91 -0.51 4.01 4.59 2nupA1 LEU 357 H -0.14 -0.11 0.13 -0.55 8.37 7.70 2nupA1 LEU 357 HA -0.17 0.22 0.39 -0.75 4.35 4.04 2nupA1 LEU 357 HB2 -0.12 -0.18 0.15 -0.04 1.64 1.45 2nupA1 LEU 357 HB3 -0.09 0.20 -0.04 -0.04 1.64 1.67 2nupA1 LEU 357 HG -0.12 -0.24 0.01 -0.04 1.64 1.24 2nupA1 LEU 357 HD13 -0.11 0.04 -0.05 -0.04 0.93 0.77 2nupA1 LEU 357 HD23 -0.11 0.06 -0.12 -0.04 0.89 0.68 2nupA1 LEU 358 H -0.16 -0.07 -0.14 -0.55 8.37 7.46 2nupA1 LEU 358 HA -0.07 0.18 0.31 -0.75 4.35 4.02 2nupA1 LEU 358 HB2 -0.25 -0.03 -0.09 -0.04 1.64 1.23 2nupA1 LEU 358 HB3 -0.20 -0.13 -0.03 -0.04 1.64 1.24 2nupA1 LEU 358 HG -0.07 0.09 -0.40 -0.04 1.64 1.21 2nupA1 LEU 358 HD13 -0.00 0.04 0.02 -0.04 0.93 0.95 2nupA1 LEU 358 HD23 -0.30 -0.02 -0.07 -0.04 0.89 0.46 2nupA1 GLU 359 H -0.13 0.01 -0.53 -0.55 8.60 7.40 2nupA1 GLU 359 HA -0.01 0.14 0.60 -0.75 4.29 4.27 2nupA1 GLU 359 HB2 -0.12 0.09 0.00 -0.04 2.09 2.02 2nupA1 GLU 359 HB3 0.11 0.06 -0.23 -0.04 1.99 1.89 2nupA1 GLU 359 HG2 0.06 0.05 -0.07 -0.04 2.34 2.34 2nupA1 GLU 359 HG3 0.03 0.09 -0.00 -0.04 2.34 2.41 2nupA1 MET 360 H -0.27 0.22 -0.11 -0.55 8.47 7.77 2nupA1 MET 360 HA -0.33 0.15 0.83 -0.75 4.52 4.42 2nupA1 MET 360 HB2 -0.35 -0.00 -0.01 -0.04 2.15 1.74 2nupA1 MET 360 HB3 -0.45 0.01 0.07 -0.04 2.03 1.62 2nupA1 MET 360 HG2 -2.93 -0.01 -0.10 -0.04 2.63 -0.45 2nupA1 MET 360 HG3 -0.80 0.12 -0.01 -0.04 2.56 1.83 2nupA1 MET 360 HE3 -0.20 -0.04 -0.28 -0.04 2.10 1.54 2nupA1 LYS 361 H -0.11 0.33 -0.20 -0.55 8.42 7.89 2nupA1 LYS 361 HA -0.11 0.02 0.25 -0.75 4.32 3.73 2nupA1 LYS 361 HB2 -0.00 0.06 -0.02 -0.04 1.87 1.86 2nupA1 LYS 361 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.67 2nupA1 LYS 361 HG2 -0.02 0.09 -0.04 -0.04 1.46 1.45 2nupA1 LYS 361 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 2nupA1 LYS 361 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 2nupA1 LYS 361 HD3 0.03 -0.16 0.06 -0.04 1.68 1.57 2nupA1 LYS 361 HE2 0.02 0.19 0.13 -0.04 2.99 3.29 2nupA1 LYS 361 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2nupA1 CYS 362 H -0.00 0.10 -0.30 -0.55 8.50 7.75 2nupA1 CYS 362 HA 0.02 0.07 0.35 -0.75 4.58 4.26 2nupA1 CYS 362 HB2 0.03 -0.01 -0.00 -0.04 2.97 2.95 2nupA1 CYS 362 HB3 0.03 0.02 -0.02 -0.04 2.97 2.95 2nupA1 CYS 363 H -0.00 0.28 -0.16 -0.55 8.50 8.06 2nupA1 CYS 363 HA 0.01 -0.05 0.45 -0.75 4.58 4.23 2nupA1 CYS 363 HB2 -0.02 0.15 0.10 -0.04 2.97 3.16 2nupA1 CYS 363 HB3 0.00 -0.04 -0.03 -0.04 2.97 2.86 2nupA1 PRO 364 HA -0.03 -0.04 0.79 -0.51 4.44 4.65 2nupA1 PRO 364 HB2 -0.09 0.25 -0.29 -0.04 2.28 2.11 2nupA1 PRO 364 HB3 -0.09 0.11 -0.05 -0.04 2.02 1.94 2nupA1 PRO 364 HG2 -0.23 0.11 0.00 -0.04 2.03 1.87 2nupA1 PRO 364 HG3 -0.21 -0.12 -0.06 -0.04 2.03 1.59 2nupA1 PRO 364 HD2 -0.09 0.23 -0.06 -0.04 3.68 3.72 2nupA1 PRO 364 HD3 -0.08 -0.04 -0.03 -0.04 3.65 3.46 2nupA1 ASN 365 H -0.01 0.30 -0.16 -0.55 8.53 8.11 2nupA1 ASN 365 HA 0.13 0.10 0.47 -0.75 4.76 4.70 2nupA1 ASN 365 HB2 0.04 -0.11 0.07 -0.04 2.88 2.84 2nupA1 ASN 365 HB3 0.07 -0.04 -0.07 -0.04 2.79 2.72 2nupA1 ASN 365 HD21 0.08 -0.08 -0.08 -0.04 7.03 6.92 2nupA1 ASN 365 HD22 0.06 -0.08 -0.20 -0.04 7.74 7.48 2nupA1 LEU 366 H 0.02 0.72 0.11 -0.55 8.37 8.68 2nupA1 LEU 366 HA 0.04 0.10 0.68 -0.75 4.35 4.42 2nupA1 LEU 366 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 2nupA1 LEU 366 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 2nupA1 LEU 366 HG 0.04 -0.05 0.04 -0.04 1.64 1.63 2nupA1 LEU 366 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.85 2nupA1 LEU 366 HD23 0.05 0.02 0.12 -0.04 0.89 1.04 2nupA1 THR 367 H 0.01 0.24 -0.10 -0.55 8.28 7.88 2nupA1 THR 367 HA 0.00 0.00 0.65 -0.75 4.39 4.29 2nupA1 THR 367 HB -0.01 -0.07 0.20 -0.04 4.32 4.40 2nupA1 THR 367 HG23 0.01 0.00 0.14 -0.04 1.22 1.33 2nupA1 GLY 368 H -0.06 -0.16 0.10 -0.55 8.43 7.76 2nupA1 GLY 368 HA2 -0.05 0.28 0.69 -0.51 4.01 4.42 2nupA1 GLY 368 HA3 -0.12 0.49 0.56 -0.51 4.01 4.44 2nupA1 GLY 369 H -0.06 0.05 -0.67 -0.55 8.43 7.20 2nupA1 GLY 369 HA2 -0.30 -0.12 0.26 -0.51 4.01 3.34 2nupA1 GLY 369 HA3 -0.10 0.26 0.26 -0.51 4.01 3.91 2nupA1 TYR 370 H -0.23 -0.03 0.11 -0.55 8.29 7.58 2nupA1 TYR 370 HA 0.14 0.21 0.49 -0.75 4.56 4.64 2nupA1 TYR 370 HB2 -0.09 -0.12 0.02 -0.04 3.06 2.83 2nupA1 TYR 370 HB3 0.21 -0.03 -0.02 -0.04 2.98 3.11 2nupA1 TYR 370 HD2 0.03 0.01 -0.09 -0.04 7.15 7.06 2nupA1 TYR 370 HE2 -0.28 0.03 -0.04 -0.04 6.85 6.52 2nupA1 MET 371 H 0.38 0.24 0.06 -0.55 8.47 8.61 2nupA1 MET 371 HA -0.10 0.22 0.92 -0.75 4.52 4.81 2nupA1 MET 371 HB2 -0.75 0.11 -0.11 -0.04 2.15 1.37 2nupA1 MET 371 HB3 -0.23 0.00 0.13 -0.04 2.03 1.89 2nupA1 MET 371 HG2 0.09 -0.01 -0.24 -0.04 2.63 2.43 2nupA1 MET 371 HG3 -0.15 -0.02 -0.00 -0.04 2.56 2.35 2nupA1 MET 371 HE3 -0.26 0.01 -0.10 -0.04 2.10 1.71 2nupA1 VAL 372 H -0.06 0.56 0.30 -0.55 8.24 8.48 2nupA1 VAL 372 HA 0.26 0.20 0.88 -0.75 4.13 4.71 2nupA1 VAL 372 HB 0.27 -0.10 0.10 -0.04 2.12 2.35 2nupA1 VAL 372 HG13 0.31 0.00 -0.11 -0.04 0.97 1.13 2nupA1 VAL 372 HG23 0.24 0.02 -0.17 -0.04 0.95 1.00 2nupA1 MET 373 H 0.00 0.32 0.17 -0.55 8.47 8.41 2nupA1 MET 373 HA -0.12 0.32 0.86 -0.75 4.52 4.83 2nupA1 MET 373 HB2 -0.31 0.00 -0.10 -0.04 2.15 1.70 2nupA1 MET 373 HB3 -1.00 0.04 -0.03 -0.04 2.03 1.00 2nupA1 MET 373 HG2 -0.42 -0.00 -0.36 -0.04 2.63 1.81 2nupA1 MET 373 HG3 -0.28 0.01 -0.01 -0.04 2.56 2.24 2nupA1 MET 373 HE3 -0.21 -0.06 -0.17 -0.04 2.10 1.61 2nupA1 GLY 374 H -0.17 0.58 0.34 -0.55 8.43 8.64 2nupA1 GLY 374 HA2 -0.12 0.12 0.48 -0.51 4.01 3.98 2nupA1 GLY 374 HA3 -0.06 -0.01 0.28 -0.51 4.01 3.71 2nupA1 ASP 375 H -0.08 0.12 0.13 -0.55 8.40 8.03 2nupA1 ASP 375 HA -0.11 0.38 0.60 -0.75 4.63 4.75 2nupA1 ASP 375 HB2 -0.05 -0.04 0.09 -0.04 2.71 2.67 2nupA1 ASP 375 HB3 -0.06 -0.02 -0.03 -0.04 2.70 2.55 2nupA1 SER 376 H -0.10 0.17 -0.07 -0.55 8.46 7.91 2nupA1 SER 376 HA -0.25 0.20 0.50 -0.75 4.49 4.19 2nupA1 SER 376 HB2 -0.06 0.13 -0.20 -0.04 3.95 3.78 2nupA1 SER 376 HB3 -0.03 0.02 -0.20 -0.04 3.93 3.68 2nupA1 PHE 377 H -0.24 0.24 0.07 -0.55 8.34 7.86 2nupA1 PHE 377 HA -0.33 0.09 0.34 -0.75 4.62 3.97 2nupA1 PHE 377 HB2 -0.14 0.08 0.13 -0.04 3.15 3.18 2nupA1 PHE 377 HB3 -0.24 0.03 -0.00 -0.04 3.06 2.80 2nupA1 PHE 377 HD2 -1.29 -0.03 -0.06 -0.04 7.28 5.86 2nupA1 PHE 377 HE2 -0.21 0.00 -0.20 -0.04 7.38 6.94 2nupA1 PHE 377 HZ -0.01 0.06 -0.08 -0.04 7.32 7.25 2nupA1 ASN 378 H 0.08 -0.03 -0.40 -0.55 8.53 7.64 2nupA1 ASN 378 HA 0.13 0.19 0.60 -0.75 4.76 4.93 2nupA1 ASN 378 HB2 0.07 0.10 -0.03 -0.04 2.88 2.97 2nupA1 ASN 378 HB3 0.05 -0.07 0.06 -0.04 2.79 2.78 2nupA1 ASN 378 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 2nupA1 ASN 378 HD22 0.03 -0.07 -0.00 -0.04 7.74 7.65 2nupA1 THR 379 H 0.19 0.56 -0.13 -0.55 8.28 8.36 2nupA1 THR 379 HA 0.07 0.16 0.64 -0.75 4.39 4.50 2nupA1 THR 379 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 2nupA1 THR 379 HG23 0.03 -0.01 -0.30 -0.04 1.22 0.90 2nupA1 SER 380 H 0.05 0.19 0.14 -0.55 8.46 8.29 2nupA1 SER 380 HA 0.06 0.11 0.42 -0.75 4.49 4.33 2nupA1 SER 380 HB2 0.02 -0.05 0.16 -0.04 3.95 4.03 2nupA1 SER 380 HB3 0.01 0.13 -0.01 -0.04 3.93 4.02 2nupA1 LEU 381 H 0.05 -0.00 -0.13 -0.55 8.37 7.74 2nupA1 LEU 381 HA 0.01 0.19 0.32 -0.75 4.35 4.12 2nupA1 LEU 381 HB2 0.02 -0.03 0.10 -0.04 1.64 1.70 2nupA1 LEU 381 HB3 0.07 -0.17 0.06 -0.04 1.64 1.56 2nupA1 LEU 381 HG 0.03 0.05 -0.21 -0.04 1.64 1.47 2nupA1 LEU 381 HD13 -0.02 0.07 -0.12 -0.04 0.93 0.82 2nupA1 LEU 381 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.86 2nupA1 PHE 382 H 0.21 0.03 -0.18 -0.55 8.34 7.85 2nupA1 PHE 382 HA 0.14 0.11 0.41 -0.75 4.62 4.52 2nupA1 PHE 382 HB2 0.07 -0.05 -0.08 -0.04 3.15 3.04 2nupA1 PHE 382 HB3 0.12 0.05 0.12 -0.04 3.06 3.31 2nupA1 PHE 382 HD2 0.25 0.08 -0.10 -0.04 7.28 7.48 2nupA1 PHE 382 HE2 0.21 0.02 -0.12 -0.04 7.38 7.44 2nupA1 PHE 382 HZ -0.39 0.06 -0.12 -0.04 7.32 6.84 2nupA1 LYS 383 H 0.21 0.38 -0.02 -0.55 8.42 8.44 2nupA1 LYS 383 HA -0.07 0.00 0.34 -0.75 4.32 3.84 2nupA1 LYS 383 HB2 0.09 0.04 0.16 -0.04 1.87 2.12 2nupA1 LYS 383 HB3 0.08 0.00 -0.02 -0.04 1.79 1.81 2nupA1 LYS 383 HG2 0.23 -0.02 0.05 -0.04 1.46 1.69 2nupA1 LYS 383 HG3 0.25 0.07 0.16 -0.04 1.46 1.90 2nupA1 LYS 383 HD2 0.09 -0.06 -0.10 -0.04 1.69 1.59 2nupA1 LYS 383 HD3 0.09 0.02 -0.04 -0.04 1.68 1.71 2nupA1 LYS 383 HE2 0.07 -0.00 -0.04 -0.04 2.99 2.98 2nupA1 LYS 383 HE3 0.13 0.04 0.00 -0.04 2.99 3.12 2nupA1 GLN 384 H 0.02 0.72 -0.16 -0.55 8.47 8.51 2nupA1 GLN 384 HA 0.03 0.02 0.50 -0.75 4.36 4.16 2nupA1 GLN 384 HB2 0.02 0.10 0.13 -0.04 2.15 2.35 2nupA1 GLN 384 HB3 0.05 0.05 0.02 -0.04 2.02 2.11 2nupA1 GLN 384 HG2 0.05 -0.06 -0.00 -0.04 2.40 2.35 2nupA1 GLN 384 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 2nupA1 GLN 384 HE21 0.07 0.01 -0.01 -0.04 6.97 7.00 2nupA1 GLN 384 HE22 0.03 -0.14 -0.01 -0.04 7.69 7.52 2nupA1 THR 385 H -0.02 0.53 -0.01 -0.55 8.28 8.23 2nupA1 THR 385 HA 0.03 0.15 0.48 -0.75 4.39 4.29 2nupA1 THR 385 HB 0.01 -0.01 0.21 -0.04 4.32 4.50 2nupA1 THR 385 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.96 2nupA1 PHE 386 H -0.11 0.74 -0.19 -0.55 8.34 8.23 2nupA1 PHE 386 HA 0.15 0.00 0.35 -0.75 4.62 4.37 2nupA1 PHE 386 HB2 -0.92 -0.09 -0.01 -0.04 3.15 2.09 2nupA1 PHE 386 HB3 -0.37 0.11 0.03 -0.04 3.06 2.79 2nupA1 PHE 386 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.16 2nupA1 PHE 386 HE2 0.04 0.12 -0.15 -0.04 7.38 7.34 2nupA1 PHE 386 HZ 0.25 -0.01 -0.08 -0.04 7.32 7.44 2nupA1 GLN 387 H 0.02 0.39 -0.21 -0.55 8.47 8.13 2nupA1 GLN 387 HA -0.09 0.10 0.64 -0.75 4.36 4.25 2nupA1 GLN 387 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 2nupA1 GLN 387 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 2nupA1 GLN 387 HG2 0.03 0.20 0.23 -0.04 2.40 2.81 2nupA1 GLN 387 HG3 0.04 0.12 0.00 -0.04 2.39 2.51 2nupA1 GLN 387 HE21 0.03 -0.09 -0.07 -0.04 6.97 6.80 2nupA1 GLN 387 HE22 0.04 0.01 -0.18 -0.04 7.69 7.52 2nupA1 ARG 388 H 0.08 0.42 -0.23 -0.55 8.46 8.18 2nupA1 ARG 388 HA 0.05 0.02 0.38 -0.75 4.34 4.02 2nupA1 ARG 388 HB2 0.26 0.01 0.03 -0.04 1.90 2.16 2nupA1 ARG 388 HB3 0.12 -0.00 0.06 -0.04 1.80 1.94 2nupA1 ARG 388 HG2 0.11 0.29 0.23 -0.04 1.67 2.26 2nupA1 ARG 388 HG3 0.17 0.07 0.12 -0.04 1.67 2.00 2nupA1 ARG 388 HD2 0.10 0.09 0.03 -0.04 3.22 3.41 2nupA1 ARG 388 HD3 0.08 -0.15 0.00 -0.04 3.22 3.11 2nupA1 VAL 389 H 0.01 0.28 -0.33 -0.55 8.24 7.64 2nupA1 VAL 389 HA -0.44 -0.00 0.29 -0.75 4.13 3.22 2nupA1 VAL 389 HB -0.46 0.24 0.04 -0.04 2.12 1.89 2nupA1 VAL 389 HG13 -0.75 -0.03 -0.15 -0.04 0.97 0.01 2nupA1 VAL 389 HG23 0.22 0.00 0.03 -0.04 0.95 1.16 2nupA1 PHE 390 H 0.03 0.28 -0.75 -0.55 8.34 7.34 2nupA1 PHE 390 HA -0.37 0.15 0.81 -0.75 4.62 4.46 2nupA1 PHE 390 HB2 -0.12 0.05 0.06 -0.04 3.15 3.10 2nupA1 PHE 390 HB3 -0.07 -0.04 0.08 -0.04 3.06 3.00 2nupA1 PHE 390 HD2 -0.67 0.07 -0.04 -0.04 7.28 6.60 2nupA1 PHE 390 HE2 -0.71 0.01 -0.06 -0.04 7.38 6.58 2nupA1 PHE 390 HZ 0.03 -0.07 -0.09 -0.04 7.32 7.15 2nupA1 THR 391 H -0.03 0.65 -0.23 -0.55 8.28 8.12 2nupA1 THR 391 HA 0.10 -0.01 0.55 -0.75 4.39 4.27 2nupA1 THR 391 HB 0.00 0.00 0.14 -0.04 4.32 4.42 2nupA1 THR 391 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 2nupA1 LYS 392 H 0.10 0.07 0.17 -0.55 8.42 8.20 2nupA1 LYS 392 HA 0.15 0.35 0.77 -0.75 4.32 4.84 2nupA1 LYS 392 HB2 0.06 -0.02 0.03 -0.04 1.87 1.90 2nupA1 LYS 392 HB3 0.04 -0.29 0.05 -0.04 1.79 1.55 2nupA1 LYS 392 HG2 0.01 -0.10 -0.61 -0.04 1.46 0.72 2nupA1 LYS 392 HG3 0.24 0.18 -0.35 -0.04 1.46 1.49 2nupA1 LYS 392 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.56 2nupA1 LYS 392 HD3 -0.07 0.03 -0.24 -0.04 1.68 1.36 2nupA1 LYS 392 HE2 -0.38 -0.01 -0.09 -0.04 2.99 2.46 2nupA1 LYS 392 HE3 0.21 0.07 -0.04 -0.04 2.99 3.18 2nupA1 ASP 393 H 0.08 0.14 0.28 -0.55 8.40 8.34 2nupA1 ASP 393 HA 0.03 0.29 0.93 -0.75 4.63 5.13 2nupA1 ASP 393 HB2 0.07 -0.12 0.19 -0.04 2.71 2.81 2nupA1 ASP 393 HB3 0.06 0.14 0.02 -0.04 2.70 2.89 2nupA1 MET 394 H 0.01 0.22 0.15 -0.55 8.47 8.30 2nupA1 MET 394 HA -0.09 0.09 0.33 -0.75 4.52 4.09 2nupA1 MET 394 HB2 -0.09 0.02 0.12 -0.04 2.15 2.16 2nupA1 MET 394 HB3 -0.21 0.03 0.23 -0.04 2.03 2.03 2nupA1 MET 394 HG2 -0.06 0.01 0.09 -0.04 2.63 2.62 2nupA1 MET 394 HG3 -0.04 -0.01 0.10 -0.04 2.56 2.57 2nupA1 MET 394 HE3 0.01 0.00 0.10 -0.04 2.10 2.18 2nupA1 HIS 395 H 0.05 0.16 -0.92 -0.55 8.41 7.16 2nupA1 HIS 395 HA 0.00 0.17 0.71 -0.75 4.63 4.76 2nupA1 HIS 395 HB2 0.03 -0.06 -0.13 -0.04 3.26 3.06 2nupA1 HIS 395 HB3 0.01 0.02 0.07 -0.04 3.20 3.26 2nupA1 HIS 395 HD2 0.01 -0.06 -0.20 -0.04 6.97 6.68 2nupA1 HIS 395 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.67 2nupA1 GLY 396 H 0.03 0.69 0.29 -0.55 8.43 8.89 2nupA1 GLY 396 HA2 0.00 0.03 0.35 -0.51 4.01 3.89 2nupA1 GLY 396 HA3 -0.00 0.08 0.48 -0.51 4.01 4.06 2nupA1 GLN 397 H 0.06 -0.11 0.06 -0.55 8.47 7.93 2nupA1 GLN 397 HA -0.16 0.27 0.91 -0.75 4.36 4.64 2nupA1 GLN 397 HB2 0.15 -0.10 -0.06 -0.04 2.15 2.09 2nupA1 GLN 397 HB3 0.10 0.01 -0.00 -0.04 2.02 2.09 2nupA1 GLN 397 HG2 -0.01 0.16 -0.11 -0.04 2.40 2.40 2nupA1 GLN 397 HG3 0.07 0.10 -0.56 -0.04 2.39 1.97 2nupA1 GLN 397 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 2nupA1 GLN 397 HE22 0.11 -0.04 -0.09 -0.04 7.69 7.64 2nupA1 PHE 398 H -0.18 0.14 0.11 -0.55 8.34 7.86 2nupA1 PHE 398 HA 0.05 0.25 0.36 -0.75 4.62 4.52 2nupA1 PHE 398 HB2 0.14 -0.07 0.15 -0.04 3.15 3.32 2nupA1 PHE 398 HB3 0.09 0.09 -0.04 -0.04 3.06 3.15 2nupA1 PHE 398 HD2 0.22 0.03 -0.14 -0.04 7.28 7.34 2nupA1 PHE 398 HE2 0.16 0.05 -0.05 -0.04 7.38 7.50 2nupA1 PHE 398 HZ 0.08 -0.01 -0.39 -0.04 7.32 6.95 2nupA1 LYS 399 H 0.13 0.50 0.19 -0.55 8.42 8.69 2nupA1 LYS 399 HA 0.01 0.03 0.64 -0.75 4.32 4.25 2nupA1 LYS 399 HB2 -0.02 0.11 0.24 -0.04 1.87 2.16 2nupA1 LYS 399 HB3 -0.04 -0.07 0.22 -0.04 1.79 1.86 2nupA1 LYS 399 HG2 0.02 -0.08 -0.01 -0.04 1.46 1.35 2nupA1 LYS 399 HG3 0.06 0.03 -0.11 -0.04 1.46 1.39 2nupA1 LYS 399 HD2 0.00 0.08 -0.07 -0.04 1.69 1.67 2nupA1 LYS 399 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 2nupA1 LYS 399 HE2 0.01 -0.11 -0.05 -0.04 2.99 2.80 2nupA1 LYS 399 HE3 0.04 0.07 -0.46 -0.04 2.99 2.60 2nupA1 MET 400 H -0.02 0.50 -0.23 -0.55 8.47 8.17 2nupA1 MET 400 HA -0.22 0.23 0.73 -0.75 4.52 4.51 2nupA1 MET 400 HB2 -0.53 0.03 -0.02 -0.04 2.15 1.58 2nupA1 MET 400 HB3 -0.19 0.11 -0.07 -0.04 2.03 1.83 2nupA1 MET 400 HG2 0.07 -0.10 -0.32 -0.04 2.63 2.24 2nupA1 MET 400 HG3 0.22 -0.04 -0.12 -0.04 2.56 2.57 2nupA1 MET 400 HE3 -0.44 -0.00 -0.06 -0.04 2.10 1.55 2nupA1 GLY 401 H -0.40 0.79 0.40 -0.55 8.43 8.67 2nupA1 GLY 401 HA2 0.07 0.25 0.95 -0.51 4.01 4.78 2nupA1 GLY 401 HA3 -0.14 -0.04 0.24 -0.51 4.01 3.56 2nupA1 PHE 402 H 0.40 0.68 0.34 -0.55 8.34 9.20 2nupA1 PHE 402 HA -0.00 0.37 1.21 -0.75 4.62 5.44 2nupA1 PHE 402 HB2 0.03 -0.06 0.14 -0.04 3.15 3.22 2nupA1 PHE 402 HB3 -0.00 -0.00 0.25 -0.04 3.06 3.26 2nupA1 PHE 402 HD2 -0.04 0.10 -0.07 -0.04 7.28 7.24 2nupA1 PHE 402 HE2 -0.10 -0.00 -0.22 -0.04 7.38 7.01 2nupA1 PHE 402 HZ -0.06 -0.01 -0.16 -0.04 7.32 7.04 2nupA1 GLY 403 H 0.15 0.60 0.37 -0.55 8.43 9.00 2nupA1 GLY 403 HA2 0.09 -0.02 0.31 -0.51 4.01 3.89 2nupA1 GLY 403 HA3 0.12 -0.00 0.36 -0.51 4.01 3.98 2nupA1 GLY 404 H 0.08 0.59 -0.07 -0.55 8.43 8.48 2nupA1 GLY 404 HA2 0.18 0.49 0.93 -0.51 4.01 5.10 2nupA1 GLY 404 HA3 0.11 -0.04 0.23 -0.51 4.01 3.80 2nupA1 THR 405 H 0.14 0.66 0.42 -0.55 8.28 8.96 2nupA1 THR 405 HA 0.12 0.24 1.09 -0.75 4.39 5.08 2nupA1 THR 405 HB 0.09 -0.10 0.23 -0.04 4.32 4.50 2nupA1 THR 405 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2nupA1 LEU 406 H 0.23 0.78 0.31 -0.55 8.37 9.14 2nupA1 LEU 406 HA 0.23 0.27 0.96 -0.75 4.35 5.06 2nupA1 LEU 406 HB2 0.23 0.02 -0.08 -0.04 1.64 1.76 2nupA1 LEU 406 HB3 0.38 -0.02 0.11 -0.04 1.64 2.07 2nupA1 LEU 406 HG 0.36 -0.05 -0.37 -0.04 1.64 1.53 2nupA1 LEU 406 HD13 0.27 0.01 -0.13 -0.04 0.93 1.03 2nupA1 LEU 406 HD23 -0.03 -0.00 -0.17 -0.04 0.89 0.65 2nupA1 GLU 407 H 0.18 0.63 0.39 -0.55 8.60 9.26 2nupA1 GLU 407 HA 0.19 0.40 1.17 -0.75 4.29 5.29 2nupA1 GLU 407 HB2 0.06 -0.04 -0.07 -0.04 2.09 1.99 2nupA1 GLU 407 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 2nupA1 GLU 407 HG2 0.00 0.06 -0.07 -0.04 2.34 2.30 2nupA1 GLU 407 HG3 -0.03 -0.06 -0.05 -0.04 2.34 2.16 2nupA1 ILE 408 H 0.20 0.50 0.27 -0.55 8.25 8.67 2nupA1 ILE 408 HA -0.11 0.41 1.27 -0.75 4.18 4.99 2nupA1 ILE 408 HB 0.14 -0.02 0.05 -0.04 1.89 2.01 2nupA1 ILE 408 HG12 -0.26 0.02 -0.22 -0.04 1.49 0.99 2nupA1 ILE 408 HG13 0.27 -0.02 -0.32 -0.04 1.21 1.09 2nupA1 ILE 408 HG23 -0.31 -0.01 -0.27 -0.04 0.93 0.29 2nupA1 ILE 408 HD13 -0.28 -0.00 -0.18 -0.04 0.88 0.37 2nupA1 LYS 409 H -0.16 0.64 0.39 -0.55 8.42 8.74 2nupA1 LYS 409 HA -0.11 0.14 0.80 -0.75 4.32 4.39 2nupA1 LYS 409 HB2 -0.61 -0.10 0.15 -0.04 1.87 1.27 2nupA1 LYS 409 HB3 -0.79 -0.02 -0.00 -0.04 1.79 0.94 2nupA1 LYS 409 HG2 -0.18 0.08 -0.09 -0.04 1.46 1.23 2nupA1 LYS 409 HG3 -0.35 -0.12 -0.03 -0.04 1.46 0.91 2nupA1 LYS 409 HD2 -0.24 -0.09 -0.04 -0.04 1.69 1.27 2nupA1 LYS 409 HD3 -0.13 0.04 -0.10 -0.04 1.68 1.45 2nupA1 LYS 409 HE2 -0.08 -0.03 -0.12 -0.04 2.99 2.72 2nupA1 LYS 409 HE3 -0.12 -0.11 -0.30 -0.04 2.99 2.42 2nupA1 THR 410 H 0.08 0.19 0.19 -0.55 8.28 8.19 2nupA1 THR 410 HA 0.30 0.29 1.16 -0.75 4.39 5.39 2nupA1 THR 410 HB 0.17 -0.14 0.12 -0.04 4.32 4.43 2nupA1 THR 410 HG23 0.17 -0.00 -0.30 -0.04 1.22 1.04 2nupA1 SER 411 H 0.24 0.18 0.30 -0.55 8.46 8.62 2nupA1 SER 411 HA 0.21 0.13 0.59 -0.75 4.49 4.67 2nupA1 SER 411 HB2 0.32 -0.08 0.18 -0.04 3.95 4.33 2nupA1 SER 411 HB3 0.24 0.02 0.20 -0.04 3.93 4.35 2nupA1 ARG 412 H 0.19 0.20 0.22 -0.55 8.46 8.52 2nupA1 ARG 412 HA 0.14 0.14 0.33 -0.75 4.34 4.20 2nupA1 ARG 412 HB2 0.09 -0.00 0.09 -0.04 1.90 2.04 2nupA1 ARG 412 HB3 0.13 0.03 0.16 -0.04 1.80 2.09 2nupA1 ARG 412 HG2 0.18 0.01 0.16 -0.04 1.67 1.98 2nupA1 ARG 412 HG3 0.11 -0.01 -0.03 -0.04 1.67 1.69 2nupA1 ARG 412 HD2 0.05 -0.02 0.00 -0.04 3.22 3.22 2nupA1 ARG 412 HD3 0.11 0.02 0.05 -0.04 3.22 3.36 2nupA1 GLU 413 H 0.22 -0.05 -0.48 -0.55 8.60 7.74 2nupA1 GLU 413 HA 0.08 0.12 0.54 -0.75 4.29 4.27 2nupA1 GLU 413 HB2 0.43 -0.03 -0.04 -0.04 2.09 2.41 2nupA1 GLU 413 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 2nupA1 GLU 413 HG2 -0.32 0.03 0.02 -0.04 2.34 2.03 2nupA1 GLU 413 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.23 2nupA1 ILE 414 H 0.20 0.51 -0.18 -0.55 8.25 8.23 2nupA1 ILE 414 HA 0.14 0.24 1.12 -0.75 4.18 4.91 2nupA1 ILE 414 HB 0.13 0.01 -0.01 -0.04 1.89 1.98 2nupA1 ILE 414 HG12 0.30 -0.18 -0.05 -0.04 1.49 1.51 2nupA1 ILE 414 HG13 0.14 -0.08 0.06 -0.04 1.21 1.29 2nupA1 ILE 414 HG23 -0.07 0.01 -0.06 -0.04 0.93 0.77 2nupA1 ILE 414 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 2nupA1 LYS 415 H 0.12 0.65 0.42 -0.55 8.42 9.05 2nupA1 LYS 415 HA 0.10 0.30 0.92 -0.75 4.32 4.89 2nupA1 LYS 415 HB2 0.08 -0.10 -0.09 -0.04 1.87 1.72 2nupA1 LYS 415 HB3 0.06 -0.02 -0.28 -0.04 1.79 1.52 2nupA1 LYS 415 HG2 0.06 0.25 -0.11 -0.04 1.46 1.63 2nupA1 LYS 415 HG3 0.07 -0.10 -0.41 -0.04 1.46 0.98 2nupA1 LYS 415 HD2 0.05 -0.17 -0.14 -0.04 1.69 1.39 2nupA1 LYS 415 HD3 0.04 0.02 -0.22 -0.04 1.68 1.48 2nupA1 LYS 415 HE2 0.03 -0.14 -0.01 -0.04 2.99 2.83 2nupA1 LYS 415 HE3 0.04 0.45 0.04 -0.04 2.99 3.48 2nupA1 ILE 416 H 0.08 0.98 0.38 -0.55 8.25 9.14 2nupA1 ILE 416 HA -0.03 0.14 1.07 -0.75 4.18 4.61 2nupA1 ILE 416 HB 0.12 0.03 0.13 -0.04 1.89 2.13 2nupA1 ILE 416 HG12 -0.12 -0.02 -0.17 -0.04 1.49 1.14 2nupA1 ILE 416 HG13 0.13 -0.04 -0.17 -0.04 1.21 1.09 2nupA1 ILE 416 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.88 2nupA1 ILE 416 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.96 2nupA1 SER 417 H -0.00 0.64 0.37 -0.55 8.46 8.93 2nupA1 SER 417 HA 0.03 0.17 0.63 -0.75 4.49 4.57 2nupA1 SER 417 HB2 0.06 0.02 0.03 -0.04 3.95 4.02 2nupA1 SER 417 HB3 0.01 -0.06 -0.07 -0.04 3.93 3.78 2nupA1 GLY 418 H 0.00 0.34 0.24 -0.55 8.43 8.46 2nupA1 GLY 418 HA2 0.21 0.02 0.35 -0.51 4.01 4.08 2nupA1 GLY 418 HA3 0.01 0.46 0.61 -0.51 4.01 4.58 2nupA1 ALA 419 H 0.05 0.51 0.16 -0.55 8.40 8.58 2nupA1 ALA 419 HA -0.12 0.26 1.07 -0.75 4.34 4.80 2nupA1 ALA 419 HB3 -0.62 -0.00 -0.03 -0.04 1.41 0.72 2nupA1 ILE 420 H -0.08 0.52 0.28 -0.55 8.25 8.42 2nupA1 ILE 420 HA -0.17 0.10 0.92 -0.75 4.18 4.27 2nupA1 ILE 420 HB 0.01 -0.04 0.09 -0.04 1.89 1.90 2nupA1 ILE 420 HG12 -0.64 0.03 -0.03 -0.04 1.49 0.80 2nupA1 ILE 420 HG13 -0.36 -0.07 -0.63 -0.04 1.21 0.12 2nupA1 ILE 420 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.78 2nupA1 ILE 420 HD13 -0.40 -0.00 -0.23 -0.04 0.88 0.21 2nupA1 GLY 421 H -0.06 0.25 0.20 -0.55 8.43 8.28 2nupA1 GLY 421 HA2 -0.08 0.25 0.44 -0.51 4.01 4.12 2nupA1 GLY 421 HA3 -0.11 0.14 0.74 -0.51 4.01 4.28 2nupA1 PRO 422 HA 0.00 0.34 0.69 -0.51 4.44 4.97 2nupA1 PRO 422 HB2 -0.03 -0.07 0.01 -0.04 2.28 2.15 2nupA1 PRO 422 HB3 -0.02 0.13 0.18 -0.04 2.02 2.27 2nupA1 PRO 422 HG2 -0.08 -0.09 0.15 -0.04 2.03 1.98 2nupA1 PRO 422 HG3 -0.08 -0.03 0.15 -0.04 2.03 2.03 2nupA1 PRO 422 HD2 -0.11 0.18 0.29 -0.04 3.68 4.00 2nupA1 PRO 422 HD3 -0.09 0.17 0.19 -0.04 3.65 3.88 2nupA1 CYS 423 H 0.03 0.33 0.49 -0.55 8.50 8.81 2nupA1 CYS 423 HA 0.06 0.17 0.62 -0.75 4.58 4.67 2nupA1 CYS 423 HB2 0.19 -0.09 0.05 -0.04 2.97 3.08 2nupA1 CYS 423 HB3 0.01 0.10 -0.38 -0.04 2.97 2.66 2nupA1 VAL 424 H 0.15 0.44 0.43 -0.55 8.24 8.71 2nupA1 VAL 424 HA 0.09 0.11 0.91 -0.75 4.13 4.49 2nupA1 VAL 424 HB 0.05 -0.01 0.08 -0.04 2.12 2.19 2nupA1 VAL 424 HG13 0.02 0.03 -0.01 -0.04 0.97 0.97 2nupA1 VAL 424 HG23 0.04 0.05 -0.13 -0.04 0.95 0.87 2nupA1 SER 425 H 0.04 0.13 0.20 -0.55 8.46 8.29 2nupA1 SER 425 HA -0.18 0.21 0.81 -0.75 4.49 4.57 2nupA1 SER 425 HB2 -0.05 0.11 0.04 -0.04 3.95 4.01 2nupA1 SER 425 HB3 -0.03 0.01 0.19 -0.04 3.93 4.05 2nupA1 LEU 426 H -0.29 0.57 0.21 -0.55 8.37 8.32 2nupA1 LEU 426 HA -0.07 0.18 0.62 -0.75 4.35 4.33 2nupA1 LEU 426 HB2 -0.18 0.00 -0.12 -0.04 1.64 1.30 2nupA1 LEU 426 HB3 -0.10 -0.01 0.07 -0.04 1.64 1.56 2nupA1 LEU 426 HG -0.03 -0.03 -0.33 -0.04 1.64 1.21 2nupA1 LEU 426 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.72 2nupA1 LEU 426 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.79 2nupA1 ASN 427 H -0.16 -0.04 -0.62 -0.55 8.53 7.18 2nupA1 ASN 427 HA -0.15 0.11 0.30 -0.75 4.76 4.26 2nupA1 ASN 427 HB2 -0.07 0.01 -0.02 -0.04 2.88 2.77 2nupA1 ASN 427 HB3 -0.07 0.02 -0.03 -0.04 2.79 2.67 2nupA1 ASN 427 HD21 -0.04 -0.05 0.00 -0.04 7.03 6.90 2nupA1 ASN 427 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.66 2nupA1 SER 428 H -0.23 -0.00 0.02 -0.55 8.46 7.70 2nupA1 SER 428 HA -0.10 0.18 1.01 -0.75 4.49 4.83 2nupA1 SER 428 HB2 -0.11 0.06 0.02 -0.04 3.95 3.87 2nupA1 SER 428 HB3 -0.14 0.17 -0.04 -0.04 3.93 3.88 2nupA1 LYS 429 H -0.07 0.16 0.16 -0.55 8.42 8.11 2nupA1 LYS 429 HA -0.07 0.17 0.75 -0.75 4.32 4.41 2nupA1 LYS 429 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.83 2nupA1 LYS 429 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 2nupA1 LYS 429 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.36 2nupA1 LYS 429 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.33 2nupA1 LYS 429 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 2nupA1 LYS 429 HD3 -0.07 0.09 -0.40 -0.04 1.68 1.26 2nupA1 LYS 429 HE2 -0.06 0.00 -0.16 -0.04 2.99 2.73 2nupA1 LYS 429 HE3 -0.04 -0.07 -0.05 -0.04 2.99 2.79 2nupA1 GLY 430 H -0.04 0.31 0.18 -0.55 8.43 8.33 2nupA1 GLY 430 HA2 -0.02 0.09 0.41 -0.51 4.01 3.98 2nupA1 GLY 430 HA3 -0.03 0.11 0.37 -0.51 4.01 3.95 2nupA1 PRO 431 HA 0.01 0.10 0.40 -0.51 4.44 4.44 2nupA1 PRO 431 HB2 0.04 0.09 0.03 -0.04 2.28 2.40 2nupA1 PRO 431 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 2nupA1 PRO 431 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 2nupA1 PRO 431 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2nupA1 PRO 431 HD2 -0.00 0.15 0.23 -0.04 3.68 4.01 2nupA1 PRO 431 HD3 0.00 0.10 0.17 -0.04 3.65 3.88 2nupA1 CYS 432 H 0.01 0.00 -0.61 -0.55 8.50 7.36 2nupA1 CYS 432 HA 0.06 0.21 0.51 -0.75 4.58 4.60 2nupA1 CYS 432 HB2 0.01 0.00 -0.00 -0.04 2.97 2.94 2nupA1 CYS 432 HB3 0.06 -0.00 0.09 -0.04 2.97 3.09 2nupA1 VAL 433 H 0.00 0.58 -0.13 -0.55 8.24 8.14 2nupA1 VAL 433 HA 0.02 0.13 0.59 -0.75 4.13 4.12 2nupA1 VAL 433 HB -0.02 -0.03 0.06 -0.04 2.12 2.08 2nupA1 VAL 433 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 2nupA1 VAL 433 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 2nupA1 SER 434 H 0.03 0.56 0.17 -0.55 8.46 8.68 2nupA1 SER 434 HA 0.03 0.10 0.66 -0.75 4.49 4.52 2nupA1 SER 434 HB2 0.05 -0.05 -0.28 -0.04 3.95 3.63 2nupA1 SER 434 HB3 0.04 0.18 -0.34 -0.04 3.93 3.77 2nupA1 GLU 435 H 0.02 0.09 0.08 -0.55 8.60 8.25 2nupA1 GLU 435 HA 0.01 0.08 0.37 -0.75 4.29 3.99 2nupA1 GLU 435 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 2nupA1 GLU 435 HB3 0.01 0.01 -0.03 -0.04 1.99 1.94 2nupA1 GLU 435 HG2 0.01 0.02 0.04 -0.04 2.34 2.38 2nupA1 GLU 435 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 2nupA1 ASN 436 H 0.02 -0.00 -0.11 -0.55 8.53 7.90 2nupA1 ASN 436 HA 0.01 0.05 0.48 -0.75 4.76 4.55 2nupA1 ASN 436 HB2 0.03 -0.05 0.05 -0.04 2.88 2.86 2nupA1 ASN 436 HB3 0.03 -0.04 0.07 -0.04 2.79 2.81 2nupA1 ASN 436 HD21 0.03 0.03 -0.13 -0.04 7.03 6.93 2nupA1 ASN 436 HD22 0.05 -0.04 -0.08 -0.04 7.74 7.64 2nupA1 GLU 437 H 0.00 0.12 0.22 -0.55 8.60 8.40 2nupA1 GLU 437 HA 0.00 0.41 1.10 -0.75 4.29 5.05 2nupA1 GLU 437 HB2 0.01 -0.05 0.08 -0.04 2.09 2.08 2nupA1 GLU 437 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 2nupA1 GLU 437 HG2 0.00 -0.04 0.11 -0.04 2.34 2.37 2nupA1 GLU 437 HG3 0.00 0.01 -0.15 -0.04 2.34 2.15 2nupA1 ILE 438 H -0.04 0.66 -0.02 -0.55 8.25 8.30 2nupA1 ILE 438 HA -0.14 0.13 0.78 -0.75 4.18 4.20 2nupA1 ILE 438 HB -0.21 -0.06 -0.27 -0.04 1.89 1.32 2nupA1 ILE 438 HG12 -0.13 0.06 -0.23 -0.04 1.49 1.14 2nupA1 ILE 438 HG13 -0.06 -0.03 -0.59 -0.04 1.21 0.49 2nupA1 ILE 438 HG23 -0.63 0.00 -0.27 -0.04 0.93 -0.01 2nupA1 ILE 438 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 2nupA1 GLY 439 H -0.32 0.11 0.03 -0.55 8.43 7.70 2nupA1 GLY 439 HA2 -1.33 0.02 0.29 -0.51 4.01 2.48 2nupA1 GLY 439 HA3 -0.63 0.18 0.35 -0.51 4.01 3.41 2nupA1 THR 440 H -0.11 0.66 0.36 -0.55 8.28 8.64 2nupA1 THR 440 HA 0.07 0.05 0.72 -0.75 4.39 4.47 2nupA1 THR 440 HB 0.20 0.02 0.21 -0.04 4.32 4.70 2nupA1 THR 440 HG23 0.17 -0.03 -0.07 -0.04 1.22 1.25 2nupA1 GLY 441 H 0.04 0.21 0.02 -0.55 8.43 8.15 2nupA1 GLY 441 HA2 0.20 0.13 0.96 -0.51 4.01 4.78 2nupA1 GLY 441 HA3 0.05 0.18 0.44 -0.51 4.01 4.18 2nupA1 GLY 442 H 0.02 0.31 0.15 -0.55 8.43 8.36 2nupA1 GLY 442 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 2nupA1 GLY 442 HA3 -0.03 0.04 0.50 -0.51 4.01 4.01 2nupA1 THR 443 H -0.08 0.22 -0.05 -0.55 8.28 7.82 2nupA1 THR 443 HA -0.26 0.35 0.67 -0.75 4.39 4.40 2nupA1 THR 443 HB -0.32 0.09 -0.26 -0.04 4.32 3.78 2nupA1 THR 443 HG23 -1.06 -0.01 -0.26 -0.04 1.22 -0.15 2nupA1 CYS 444 H -0.41 0.21 0.21 -0.55 8.50 7.97 2nupA1 CYS 444 HA -0.23 0.19 0.83 -0.75 4.58 4.62 2nupA1 CYS 444 HB2 -0.16 0.02 -0.01 -0.04 2.97 2.78 2nupA1 CYS 444 HB3 -0.08 0.05 0.15 -0.04 2.97 3.05 2nupA1 GLN 445 H -0.85 -0.01 0.09 -0.55 8.47 7.16 2nupA1 GLN 445 HA -0.13 0.56 1.08 -0.75 4.36 5.11 2nupA1 GLN 445 HB2 -0.24 -0.11 0.03 -0.04 2.15 1.79 2nupA1 GLN 445 HB3 -0.10 0.09 -0.02 -0.04 2.02 1.94 2nupA1 GLN 445 HG2 -0.06 0.12 -0.06 -0.04 2.40 2.36 2nupA1 GLN 445 HG3 -0.16 -0.15 -0.33 -0.04 2.39 1.71 2nupA1 GLN 445 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.83 2nupA1 GLN 445 HE22 -0.00 0.03 -0.09 -0.04 7.69 7.59 2nupA1 TRP 446 H 0.35 0.72 0.39 -0.55 7.97 8.88 2nupA1 TRP 446 HA -0.00 0.13 1.05 -0.75 4.62 5.04 2nupA1 TRP 446 HB2 0.02 -0.04 -0.02 -0.04 3.23 3.15 2nupA1 TRP 446 HB3 0.00 0.08 0.02 -0.04 3.23 3.29 2nupA1 TRP 446 HD1 -0.02 -0.01 -0.21 -0.04 7.22 6.94 2nupA1 TRP 446 HE1 -0.05 0.32 0.00 -0.04 10.20 10.43 2nupA1 TRP 446 HE3 0.00 0.25 -0.19 -0.04 7.59 7.61 2nupA1 TRP 446 HZ2 -0.09 -0.03 -0.14 -0.04 7.44 7.14 2nupA1 TRP 446 HZ3 -0.06 -0.02 -0.27 -0.04 7.13 6.74 2nupA1 TRP 446 HH2 -0.11 -0.01 -0.09 -0.04 7.19 6.94 2nupA1 LYS 447 H 0.15 0.67 0.36 -0.55 8.42 9.05 2nupA1 LYS 447 HA 0.11 0.31 1.14 -0.75 4.32 5.13 2nupA1 LYS 447 HB2 0.04 -0.03 -0.02 -0.04 1.87 1.82 2nupA1 LYS 447 HB3 0.05 -0.03 0.09 -0.04 1.79 1.87 2nupA1 LYS 447 HG2 0.04 -0.08 -0.12 -0.04 1.46 1.26 2nupA1 LYS 447 HG3 0.06 0.07 -0.04 -0.04 1.46 1.50 2nupA1 LYS 447 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 2nupA1 LYS 447 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.56 2nupA1 LYS 447 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.84 2nupA1 LYS 447 HE3 0.01 0.32 0.09 -0.04 2.99 3.37 2nupA1 ILE 448 H 0.08 0.90 0.18 -0.55 8.25 8.87 2nupA1 ILE 448 HA 0.03 0.25 0.83 -0.75 4.18 4.54 2nupA1 ILE 448 HB 0.02 -0.11 0.07 -0.04 1.89 1.84 2nupA1 ILE 448 HG12 0.05 0.25 -0.09 -0.04 1.49 1.66 2nupA1 ILE 448 HG13 0.11 -0.11 -0.50 -0.04 1.21 0.67 2nupA1 ILE 448 HG23 -0.05 0.03 -0.16 -0.04 0.93 0.72 2nupA1 ILE 448 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 2nupA1 CYS 449 H 0.02 0.28 -0.01 -0.55 8.50 8.24 2nupA1 CYS 449 HA 0.05 -0.02 0.42 -0.75 4.58 4.28 2nupA1 CYS 449 HB2 0.01 -0.15 0.03 -0.04 2.97 2.82 2nupA1 CYS 449 HB3 0.05 0.01 -0.40 -0.04 2.97 2.58 2nupA1 GLY 450 H -0.07 0.08 -0.16 -0.55 8.43 7.73 2nupA1 GLY 450 HA2 -0.30 0.35 1.04 -0.51 4.01 4.60 2nupA1 GLY 450 HA3 -0.25 -0.04 0.25 -0.51 4.01 3.46 2nupA1 LEU 451 H -0.34 0.59 0.28 -0.55 8.37 8.35 2nupA1 LEU 451 HA -0.18 0.19 0.85 -0.75 4.35 4.46 2nupA1 LEU 451 HB2 -0.20 0.04 0.05 -0.04 1.64 1.48 2nupA1 LEU 451 HB3 -0.15 0.11 -0.10 -0.04 1.64 1.46 2nupA1 LEU 451 HG -0.13 0.05 -0.28 -0.04 1.64 1.24 2nupA1 LEU 451 HD13 -0.33 0.03 -0.16 -0.04 0.93 0.43 2nupA1 LEU 451 HD23 -0.19 0.01 -0.19 -0.04 0.89 0.47 2nupA1 SER 452 H -0.16 0.08 0.21 -0.55 8.46 8.04 2nupA1 SER 452 HA -0.18 0.23 0.73 -0.75 4.49 4.52 2nupA1 SER 452 HB2 -0.11 0.15 0.23 -0.04 3.95 4.18 2nupA1 SER 452 HB3 -0.09 0.09 0.01 -0.04 3.93 3.91 2nupA1 PRO 453 HA -0.14 0.34 0.39 -0.51 4.44 4.52 2nupA1 PRO 453 HB2 -0.07 -0.07 0.05 -0.04 2.28 2.15 2nupA1 PRO 453 HB3 -0.08 0.13 0.19 -0.04 2.02 2.22 2nupA1 PRO 453 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 2nupA1 PRO 453 HG3 -0.08 0.06 -0.02 -0.04 2.03 1.95 2nupA1 PRO 453 HD2 -0.09 0.10 0.16 -0.04 3.68 3.81 2nupA1 PRO 453 HD3 -0.10 0.24 0.15 -0.04 3.65 3.90 2nupA1 THR 454 H -0.12 -0.12 -0.64 -0.55 8.28 6.85 2nupA1 THR 454 HA -0.11 0.17 0.80 -0.75 4.39 4.50 2nupA1 THR 454 HB -0.07 0.00 -0.05 -0.04 4.32 4.16 2nupA1 THR 454 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.03 2nupA1 THR 455 H -0.14 -0.11 -0.10 -0.55 8.28 7.37 2nupA1 THR 455 HA -0.13 0.10 0.39 -0.75 4.39 3.99 2nupA1 THR 455 HB -0.19 -0.02 0.08 -0.04 4.32 4.15 2nupA1 THR 455 HG23 -0.13 0.03 -0.04 -0.04 1.22 1.04 2nupA1 THR 456 H -0.17 0.36 0.31 -0.55 8.28 8.23 2nupA1 THR 456 HA -0.25 0.27 1.02 -0.75 4.39 4.67 2nupA1 THR 456 HB -0.22 0.33 -0.22 -0.04 4.32 4.17 2nupA1 THR 456 HG23 -0.21 -0.09 -0.33 -0.04 1.22 0.54 2nupA1 LEU 457 H -0.15 0.44 0.25 -0.55 8.37 8.37 2nupA1 LEU 457 HA -0.14 0.28 0.89 -0.75 4.35 4.62 2nupA1 LEU 457 HB2 -0.05 -0.07 -0.01 -0.04 1.64 1.47 2nupA1 LEU 457 HB3 -0.21 -0.02 -0.11 -0.04 1.64 1.26 2nupA1 LEU 457 HG -0.13 -0.07 -0.18 -0.04 1.64 1.22 2nupA1 LEU 457 HD13 -0.12 0.09 -0.35 -0.04 0.93 0.51 2nupA1 LEU 457 HD23 -0.10 -0.01 -0.23 -0.04 0.89 0.52 2nupA1 ALA 458 H -0.13 0.56 0.33 -0.55 8.40 8.61 2nupA1 ALA 458 HA -0.19 0.20 1.04 -0.75 4.34 4.63 2nupA1 ALA 458 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.38 2nupA1 ILE 459 H -0.27 0.65 0.33 -0.55 8.25 8.41 2nupA1 ILE 459 HA -0.32 0.28 1.09 -0.75 4.18 4.48 2nupA1 ILE 459 HB -0.15 -0.09 0.08 -0.04 1.89 1.69 2nupA1 ILE 459 HG12 -0.16 0.00 -0.45 -0.04 1.49 0.84 2nupA1 ILE 459 HG13 -0.07 -0.03 -0.18 -0.04 1.21 0.89 2nupA1 ILE 459 HG23 -0.98 -0.00 -0.21 -0.04 0.93 -0.30 2nupA1 ILE 459 HD13 -0.68 0.05 -0.18 -0.04 0.88 0.04 2nupA1 TYR 460 H -0.01 0.84 0.30 -0.55 8.29 8.87 2nupA1 TYR 460 HA -0.05 0.15 1.00 -0.75 4.56 4.90 2nupA1 TYR 460 HB2 -0.11 -0.06 0.10 -0.04 3.06 2.96 2nupA1 TYR 460 HB3 -0.02 0.06 -0.01 -0.04 2.98 2.97 2nupA1 TYR 460 HD2 -0.05 0.10 -0.19 -0.04 7.15 6.97 2nupA1 TYR 460 HE2 -0.02 0.03 -0.16 -0.04 6.85 6.66 2nupA1 PHE 461 H 0.24 0.62 0.36 -0.55 8.34 9.01 2nupA1 PHE 461 HA 0.02 0.19 1.06 -0.75 4.62 5.13 2nupA1 PHE 461 HB2 -0.16 -0.04 -0.03 -0.04 3.15 2.88 2nupA1 PHE 461 HB3 -0.11 -0.04 0.09 -0.04 3.06 2.96 2nupA1 PHE 461 HD2 -0.07 0.06 -0.17 -0.04 7.28 7.05 2nupA1 PHE 461 HE2 -0.18 -0.01 -0.16 -0.04 7.38 6.99 2nupA1 PHE 461 HZ 0.02 0.01 -0.18 -0.04 7.32 7.12 2nupA1 GLU 462 H 0.16 0.50 0.40 -0.55 8.60 9.11 2nupA1 GLU 462 HA 0.09 0.06 0.68 -0.75 4.29 4.36 2nupA1 GLU 462 HB2 0.09 0.08 -0.30 -0.04 2.09 1.92 2nupA1 GLU 462 HB3 0.08 -0.04 -0.08 -0.04 1.99 1.90 2nupA1 GLU 462 HG2 0.07 0.03 -0.15 -0.04 2.34 2.25 2nupA1 GLU 462 HG3 0.08 0.03 0.07 -0.04 2.34 2.49 2nupA1 VAL 463 H 0.07 0.16 0.16 -0.55 8.24 8.08 2nupA1 VAL 463 HA 0.11 0.30 1.08 -0.75 4.13 4.87 2nupA1 VAL 463 HB 0.10 -0.11 0.18 -0.04 2.12 2.25 2nupA1 VAL 463 HG13 0.11 0.07 -0.14 -0.04 0.97 0.97 2nupA1 VAL 463 HG23 0.20 -0.01 -0.05 -0.04 0.95 1.04 2nupA1 VAL 464 H 0.08 0.64 0.18 -0.55 8.24 8.59 2nupA1 VAL 464 HA 0.03 0.16 0.73 -0.75 4.13 4.30 2nupA1 VAL 464 HB 0.04 0.12 -0.01 -0.04 2.12 2.23 2nupA1 VAL 464 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 2nupA1 VAL 464 HG23 0.05 0.03 -0.31 -0.04 0.95 0.68 2nupA1 GLY 474 HA2 0.05 -0.06 0.23 -0.51 4.01 3.72 2nupA1 GLY 474 HA3 0.07 0.01 0.18 -0.51 4.01 3.76 2nupA1 GLY 475 H 0.19 0.11 0.11 -0.55 8.43 8.29 2nupA1 GLY 475 HA2 0.47 -0.07 0.35 -0.51 4.01 4.25 2nupA1 GLY 475 HA3 0.14 0.17 0.85 -0.51 4.01 4.66 2nupA1 ARG 476 H -0.13 -0.41 0.25 -0.55 8.46 7.63 2nupA1 ARG 476 HA -0.38 0.27 0.29 -0.75 4.34 3.76 2nupA1 ARG 476 HB2 -0.00 0.36 0.40 -0.04 1.90 2.62 2nupA1 ARG 476 HB3 -0.11 -0.00 -0.07 -0.04 1.80 1.58 2nupA1 ARG 476 HG2 -0.06 -0.10 -0.42 -0.04 1.67 1.05 2nupA1 ARG 476 HG3 -0.05 0.03 -0.17 -0.04 1.67 1.44 2nupA1 ARG 476 HD2 -0.14 0.04 -0.25 -0.04 3.22 2.83 2nupA1 ARG 476 HD3 -0.23 -0.06 -0.50 -0.04 3.22 2.39 2nupA1 GLY 477 H -0.88 0.78 0.30 -0.55 8.43 8.08 2nupA1 GLY 477 HA2 0.05 0.12 0.76 -0.51 4.01 4.43 2nupA1 GLY 477 HA3 -0.57 -0.01 0.25 -0.51 4.01 3.17 2nupA1 ALA 478 H 0.08 0.08 0.17 -0.55 8.40 8.19 2nupA1 ALA 478 HA 0.03 0.28 1.11 -0.75 4.34 5.00 2nupA1 ALA 478 HB3 -0.24 0.01 -0.12 -0.04 1.41 1.03 2nupA1 ILE 479 H 0.16 0.51 0.23 -0.55 8.25 8.60 2nupA1 ILE 479 HA 0.20 0.36 1.06 -0.75 4.18 5.04 2nupA1 ILE 479 HB 0.15 -0.05 -0.01 -0.04 1.89 1.93 2nupA1 ILE 479 HG12 -0.08 0.05 -0.22 -0.04 1.49 1.20 2nupA1 ILE 479 HG13 0.12 -0.15 -0.47 -0.04 1.21 0.67 2nupA1 ILE 479 HG23 -0.30 0.02 -0.19 -0.04 0.93 0.41 2nupA1 ILE 479 HD13 -0.66 0.00 -0.20 -0.04 0.88 -0.02 2nupA1 GLN 480 H -0.01 0.77 0.36 -0.55 8.47 9.04 2nupA1 GLN 480 HA 0.17 0.28 1.24 -0.75 4.36 5.30 2nupA1 GLN 480 HB2 0.20 -0.07 -0.04 -0.04 2.15 2.20 2nupA1 GLN 480 HB3 -0.19 -0.11 0.17 -0.04 2.02 1.86 2nupA1 GLN 480 HG2 0.07 0.11 -0.25 -0.04 2.40 2.29 2nupA1 GLN 480 HG3 0.17 0.03 -0.08 -0.04 2.39 2.47 2nupA1 GLN 480 HE21 0.13 0.20 0.11 -0.04 6.97 7.36 2nupA1 GLN 480 HE22 0.19 0.03 -0.08 -0.04 7.69 7.79 2nupA1 PHE 481 H 0.31 0.88 0.41 -0.55 8.34 9.39 2nupA1 PHE 481 HA -0.05 0.16 0.91 -0.75 4.62 4.88 2nupA1 PHE 481 HB2 -0.01 -0.03 0.18 -0.04 3.15 3.26 2nupA1 PHE 481 HB3 -0.28 0.04 -0.06 -0.04 3.06 2.72 2nupA1 PHE 481 HD2 -0.54 0.08 -0.10 -0.04 7.28 6.68 2nupA1 PHE 481 HE2 -0.17 -0.02 -0.17 -0.04 7.38 6.97 2nupA1 PHE 481 HZ 0.02 -0.05 -0.17 -0.04 7.32 7.08 2nupA1 VAL 482 H 0.13 0.65 0.36 -0.55 8.24 8.82 2nupA1 VAL 482 HA 0.18 0.32 1.19 -0.75 4.13 5.06 2nupA1 VAL 482 HB 0.07 0.06 0.23 -0.04 2.12 2.44 2nupA1 VAL 482 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.86 2nupA1 VAL 482 HG23 0.06 -0.03 -0.15 -0.04 0.95 0.79 2nupA1 THR 483 H 0.21 0.81 0.31 -0.55 8.28 9.07 2nupA1 THR 483 HA 0.20 0.42 1.24 -0.75 4.39 5.49 2nupA1 THR 483 HB 0.22 -0.05 0.11 -0.04 4.32 4.56 2nupA1 THR 483 HG23 0.16 -0.00 -0.28 -0.04 1.22 1.05 2nupA1 GLN 484 H 0.16 0.53 0.37 -0.55 8.47 8.98 2nupA1 GLN 484 HA 0.10 0.34 1.12 -0.75 4.36 5.17 2nupA1 GLN 484 HB2 0.09 -0.04 0.24 -0.04 2.15 2.40 2nupA1 GLN 484 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 2nupA1 GLN 484 HG2 0.05 -0.01 -0.04 -0.04 2.40 2.36 2nupA1 GLN 484 HG3 0.08 0.04 -0.04 -0.04 2.39 2.43 2nupA1 GLN 484 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2nupA1 GLN 484 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71 2nupA1 TYR 485 H -0.13 0.52 0.40 -0.55 8.29 8.53 2nupA1 TYR 485 HA 0.07 0.35 0.57 -0.75 4.56 4.80 2nupA1 TYR 485 HB2 0.05 0.05 -0.16 -0.04 3.06 2.96 2nupA1 TYR 485 HB3 0.05 -0.02 -0.45 -0.04 2.98 2.52 2nupA1 TYR 485 HD2 0.06 0.09 -0.43 -0.04 7.15 6.84 2nupA1 TYR 485 HE2 0.09 -0.03 -0.20 -0.04 6.85 6.66 2nupA1 GLN 486 H 0.24 0.91 0.31 -0.55 8.47 9.38 2nupA1 GLN 486 HA 0.03 0.08 0.78 -0.75 4.36 4.49 2nupA1 GLN 486 HB2 0.10 0.00 0.13 -0.04 2.15 2.33 2nupA1 GLN 486 HB3 0.23 -0.06 0.22 -0.04 2.02 2.36 2nupA1 GLN 486 HG2 0.11 0.07 -0.14 -0.04 2.40 2.40 2nupA1 GLN 486 HG3 0.07 0.07 0.01 -0.04 2.39 2.50 2nupA1 GLN 486 HE21 -0.00 -0.02 0.07 -0.04 6.97 6.98 2nupA1 GLN 486 HE22 0.02 0.06 0.10 -0.04 7.69 7.83 2nupA1 HIS 487 H 0.11 0.66 0.25 -0.55 8.41 8.88 2nupA1 HIS 487 HA 0.32 0.18 0.61 -0.75 4.63 4.99 2nupA1 HIS 487 HB2 -0.06 0.15 0.06 -0.04 3.26 3.37 2nupA1 HIS 487 HB3 0.03 -0.22 0.09 -0.04 3.20 3.05 2nupA1 HIS 487 HD2 0.27 0.07 -0.06 -0.04 6.97 7.21 2nupA1 HIS 487 HE1 0.05 0.02 0.01 -0.04 7.75 7.79 2nupA1 SER 488 H -0.61 0.22 0.24 -0.55 8.46 7.76 2nupA1 SER 488 HA 0.24 0.13 0.46 -0.75 4.49 4.57 2nupA1 SER 488 HB2 0.09 -0.09 0.07 -0.04 3.95 3.98 2nupA1 SER 488 HB3 0.19 -0.07 0.17 -0.04 3.93 4.18 2nupA1 SER 489 H 0.73 0.03 -0.09 -0.55 8.46 8.59 2nupA1 SER 489 HA 0.10 0.12 0.46 -0.75 4.49 4.41 2nupA1 SER 489 HB2 0.01 0.04 0.06 -0.04 3.95 4.03 2nupA1 SER 489 HB3 0.11 0.03 0.09 -0.04 3.93 4.12 2nupA1 GLY 490 H 0.17 0.16 -0.64 -0.55 8.43 7.58 2nupA1 GLY 490 HA2 0.05 0.17 0.25 -0.51 4.01 3.97 2nupA1 GLY 490 HA3 0.03 0.18 0.73 -0.51 4.01 4.44 2nupA1 GLN 491 H 0.04 -0.06 -0.33 -0.55 8.47 7.58 2nupA1 GLN 491 HA -0.02 0.06 0.42 -0.75 4.36 4.07 2nupA1 GLN 491 HB2 -0.10 -0.08 -0.00 -0.04 2.15 1.92 2nupA1 GLN 491 HB3 -0.08 0.11 -0.01 -0.04 2.02 2.01 2nupA1 GLN 491 HG2 -0.04 0.03 -0.02 -0.04 2.40 2.33 2nupA1 GLN 491 HG3 -0.05 -0.05 -0.05 -0.04 2.39 2.19 2nupA1 GLN 491 HE21 -0.09 -0.00 -0.04 -0.04 6.97 6.80 2nupA1 GLN 491 HE22 -0.06 0.00 -0.03 -0.04 7.69 7.56 2nupA1 ARG 492 H -0.04 0.20 0.31 -0.55 8.46 8.38 2nupA1 ARG 492 HA -0.09 0.19 0.84 -0.75 4.34 4.53 2nupA1 ARG 492 HB2 -0.04 -0.02 0.18 -0.04 1.90 1.99 2nupA1 ARG 492 HB3 -0.04 0.03 0.11 -0.04 1.80 1.85 2nupA1 ARG 492 HG2 -0.01 0.09 0.04 -0.04 1.67 1.75 2nupA1 ARG 492 HG3 -0.01 -0.01 0.16 -0.04 1.67 1.77 2nupA1 ARG 492 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2nupA1 ARG 492 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.14 2nupA1 ARG 493 H -0.32 0.56 0.40 -0.55 8.46 8.56 2nupA1 ARG 493 HA -0.10 0.15 1.03 -0.75 4.34 4.66 2nupA1 ARG 493 HB2 -0.82 0.02 -0.00 -0.04 1.90 1.07 2nupA1 ARG 493 HB3 -0.13 0.04 -0.03 -0.04 1.80 1.63 2nupA1 ARG 493 HG2 -0.13 0.05 -0.05 -0.04 1.67 1.50 2nupA1 ARG 493 HG3 -0.19 -0.07 -0.59 -0.04 1.67 0.78 2nupA1 ARG 493 HD2 0.08 -0.01 -0.13 -0.04 3.22 3.12 2nupA1 ARG 493 HD3 -0.02 0.04 -0.14 -0.04 3.22 3.05 2nupA1 ILE 494 H 0.04 0.61 0.24 -0.55 8.25 8.60 2nupA1 ILE 494 HA 0.11 0.38 1.15 -0.75 4.18 5.06 2nupA1 ILE 494 HB 0.11 -0.09 0.12 -0.04 1.89 1.98 2nupA1 ILE 494 HG12 0.03 0.07 -0.09 -0.04 1.49 1.46 2nupA1 ILE 494 HG13 0.00 -0.11 -0.48 -0.04 1.21 0.58 2nupA1 ILE 494 HG23 0.10 -0.00 -0.22 -0.04 0.93 0.76 2nupA1 ILE 494 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.69 2nupA1 ARG 495 H 0.23 0.85 0.35 -0.55 8.46 9.34 2nupA1 ARG 495 HA 0.14 0.09 0.80 -0.75 4.34 4.62 2nupA1 ARG 495 HB2 0.28 -0.01 0.07 -0.04 1.90 2.20 2nupA1 ARG 495 HB3 0.19 -0.08 0.08 -0.04 1.80 1.96 2nupA1 ARG 495 HG2 0.06 0.36 0.02 -0.04 1.67 2.07 2nupA1 ARG 495 HG3 0.10 -0.02 -0.07 -0.04 1.67 1.63 2nupA1 ARG 495 HD2 0.10 -0.09 -0.10 -0.04 3.22 3.08 2nupA1 ARG 495 HD3 0.18 -0.05 -0.11 -0.04 3.22 3.21 2nupA1 VAL 496 H 0.13 0.72 0.40 -0.55 8.24 8.95 2nupA1 VAL 496 HA 0.21 0.35 1.24 -0.75 4.13 5.18 2nupA1 VAL 496 HB 0.27 0.06 0.19 -0.04 2.12 2.59 2nupA1 VAL 496 HG13 0.19 -0.03 -0.15 -0.04 0.97 0.94 2nupA1 VAL 496 HG23 0.29 -0.00 -0.23 -0.04 0.95 0.96 2nupA1 THR 497 H 0.26 0.70 0.35 -0.55 8.28 9.04 2nupA1 THR 497 HA 0.17 -0.00 1.09 -0.75 4.39 4.89 2nupA1 THR 497 HB 0.32 -0.04 0.13 -0.04 4.32 4.69 2nupA1 THR 497 HG23 0.19 0.03 -0.14 -0.04 1.22 1.26 2nupA1 THR 498 H 0.17 0.15 0.17 -0.55 8.28 8.22 2nupA1 THR 498 HA 0.25 0.28 1.18 -0.75 4.39 5.35 2nupA1 THR 498 HB 0.15 -0.01 0.19 -0.04 4.32 4.61 2nupA1 THR 498 HG23 0.21 -0.01 -0.15 -0.04 1.22 1.23 2nupA1 ILE 499 H 0.25 0.44 0.26 -0.55 8.25 8.65 2nupA1 ILE 499 HA 0.07 0.20 0.87 -0.75 4.18 4.57 2nupA1 ILE 499 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 2nupA1 ILE 499 HG12 0.61 0.02 -0.09 -0.04 1.49 1.99 2nupA1 ILE 499 HG13 0.34 0.07 0.08 -0.04 1.21 1.66 2nupA1 ILE 499 HG23 0.23 0.02 -0.13 -0.04 0.93 1.02 2nupA1 ILE 499 HD13 -0.03 -0.01 -0.35 -0.04 0.88 0.45 2nupA1 ALA 500 H -0.08 0.26 0.13 -0.55 8.40 8.16 2nupA1 ALA 500 HA -0.15 0.27 0.84 -0.75 4.34 4.54 2nupA1 ALA 500 HB3 -0.10 0.00 -0.10 -0.04 1.41 1.17 2nupA1 ARG 501 H -0.64 0.50 0.24 -0.55 8.46 8.00 2nupA1 ARG 501 HA -0.53 0.21 0.98 -0.75 4.34 4.24 2nupA1 ARG 501 HB2 -3.05 -0.08 -0.05 -0.04 1.90 -1.32 2nupA1 ARG 501 HB3 -1.54 0.19 -0.13 -0.04 1.80 0.28 2nupA1 ARG 501 HG2 -0.85 -0.10 -0.29 -0.04 1.67 0.38 2nupA1 ARG 501 HG3 -1.29 0.03 -0.10 -0.04 1.67 0.27 2nupA1 ARG 501 HD2 -0.43 0.10 0.14 -0.04 3.22 2.99 2nupA1 ARG 501 HD3 -0.32 0.10 0.04 -0.04 3.22 3.00 2nupA1 ASN 502 H -0.45 0.28 0.22 -0.55 8.53 8.04 2nupA1 ASN 502 HA -0.29 -0.07 0.58 -0.75 4.76 4.22 2nupA1 ASN 502 HB2 -0.22 0.02 0.15 -0.04 2.88 2.80 2nupA1 ASN 502 HB3 -0.10 0.09 -0.04 -0.04 2.79 2.70 2nupA1 ASN 502 HD21 -0.13 0.03 0.02 -0.04 7.03 6.91 2nupA1 ASN 502 HD22 -0.20 0.00 0.06 -0.04 7.74 7.56 2nupA1 TRP 503 H 0.03 -0.21 0.30 -0.55 7.97 7.54 2nupA1 TRP 503 HA 0.04 0.11 0.54 -0.75 4.62 4.57 2nupA1 TRP 503 HB2 0.01 -0.09 0.16 -0.04 3.23 3.27 2nupA1 TRP 503 HB3 0.04 0.10 0.02 -0.04 3.23 3.35 2nupA1 TRP 503 HD1 0.02 -0.05 -0.47 -0.04 7.22 6.68 2nupA1 TRP 503 HE1 0.07 0.15 -0.33 -0.04 10.20 10.05 2nupA1 TRP 503 HE3 0.17 0.02 -0.32 -0.04 7.59 7.42 2nupA1 TRP 503 HZ2 0.14 -0.09 -0.07 -0.04 7.44 7.38 2nupA1 TRP 503 HZ3 0.21 0.10 -0.21 -0.04 7.13 7.20 2nupA1 TRP 503 HH2 0.12 0.03 -0.16 -0.04 7.19 7.14 2nupA1 ALA 504 H 0.36 0.65 0.26 -0.55 8.40 9.11 2nupA1 ALA 504 HA 0.09 0.02 0.30 -0.75 4.34 3.99 2nupA1 ALA 504 HB3 0.12 -0.06 0.03 -0.04 1.41 1.46 2nupA1 ASP 505 H 0.06 0.13 0.05 -0.55 8.40 8.09 2nupA1 ASP 505 HA 0.05 0.20 0.67 -0.75 4.63 4.80 2nupA1 ASP 505 HB2 0.03 -0.04 0.09 -0.04 2.71 2.75 2nupA1 ASP 505 HB3 0.03 -0.06 -0.02 -0.04 2.70 2.60 2nupA1 ALA 506 H 0.03 0.30 0.14 -0.55 8.40 8.31 2nupA1 ALA 506 HA 0.02 0.02 0.28 -0.75 4.34 3.90 2nupA1 ALA 506 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2nupA1 GLN 507 H 0.02 0.10 -0.38 -0.55 8.47 7.66 2nupA1 GLN 507 HA 0.01 0.18 0.71 -0.75 4.36 4.50 2nupA1 GLN 507 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 2nupA1 GLN 507 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 2nupA1 GLN 507 HG2 0.00 0.04 -0.05 -0.04 2.40 2.35 2nupA1 GLN 507 HG3 0.01 -0.09 -0.04 -0.04 2.39 2.23 2nupA1 GLN 507 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2nupA1 GLN 507 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 2nupA1 THR 508 H 0.02 0.73 -0.20 -0.55 8.28 8.28 2nupA1 THR 508 HA 0.02 0.14 0.61 -0.75 4.39 4.40 2nupA1 THR 508 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 2nupA1 THR 508 HG23 0.03 0.01 0.08 -0.04 1.22 1.29 2nupA1 GLN 509 H 0.02 0.24 -0.06 -0.55 8.47 8.12 2nupA1 GLN 509 HA 0.04 -0.00 0.20 -0.75 4.36 3.84 2nupA1 GLN 509 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 2nupA1 GLN 509 HB3 0.01 0.04 -0.10 -0.04 2.02 1.93 2nupA1 GLN 509 HG2 0.04 -0.05 -0.32 -0.04 2.40 2.03 2nupA1 GLN 509 HG3 0.02 0.15 -0.01 -0.04 2.39 2.51 2nupA1 GLN 509 HE21 0.03 -0.11 -0.03 -0.04 6.97 6.82 2nupA1 GLN 509 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 2nupA1 ILE 510 H 0.01 0.14 -0.02 -0.55 8.25 7.83 2nupA1 ILE 510 HA 0.04 0.18 0.77 -0.75 4.18 4.41 2nupA1 ILE 510 HB -0.03 0.02 0.05 -0.04 1.89 1.89 2nupA1 ILE 510 HG12 -0.03 0.02 -0.07 -0.04 1.49 1.37 2nupA1 ILE 510 HG13 -0.03 -0.11 -0.02 -0.04 1.21 1.01 2nupA1 ILE 510 HG23 -0.05 0.04 -0.02 -0.04 0.93 0.86 2nupA1 ILE 510 HD13 -0.12 0.04 0.00 -0.04 0.88 0.76 2nupA1 GLN 511 H 0.03 0.07 -0.13 -0.55 8.47 7.90 2nupA1 GLN 511 HA 0.07 0.12 0.39 -0.75 4.36 4.19 2nupA1 GLN 511 HB2 0.04 0.06 0.07 -0.04 2.15 2.28 2nupA1 GLN 511 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 2nupA1 GLN 511 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 2nupA1 GLN 511 HG3 0.02 -0.16 0.03 -0.04 2.39 2.24 2nupA1 GLN 511 HE21 0.01 0.09 0.05 -0.04 6.97 7.08 2nupA1 GLN 511 HE22 0.01 -0.12 -0.04 -0.04 7.69 7.51 2nupA1 ASN 512 H 0.05 0.40 -0.21 -0.55 8.53 8.22 2nupA1 ASN 512 HA 0.04 0.08 0.47 -0.75 4.76 4.59 2nupA1 ASN 512 HB2 0.05 0.03 0.04 -0.04 2.88 2.96 2nupA1 ASN 512 HB3 0.03 0.01 -0.05 -0.04 2.79 2.74 2nupA1 ASN 512 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 2nupA1 ASN 512 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 2nupA1 ILE 513 H 0.08 0.26 -0.18 -0.55 8.25 7.86 2nupA1 ILE 513 HA 0.16 0.02 0.30 -0.75 4.18 3.91 2nupA1 ILE 513 HB 0.08 0.06 0.16 -0.04 1.89 2.15 2nupA1 ILE 513 HG12 0.03 -0.01 -0.18 -0.04 1.49 1.28 2nupA1 ILE 513 HG13 0.05 0.20 0.13 -0.04 1.21 1.54 2nupA1 ILE 513 HG23 -0.50 0.02 -0.12 -0.04 0.93 0.29 2nupA1 ILE 513 HD13 -0.04 -0.06 -0.11 -0.04 0.88 0.63 2nupA1 ALA 514 H 0.24 0.67 -0.23 -0.55 8.40 8.54 2nupA1 ALA 514 HA 0.56 0.03 0.39 -0.75 4.34 4.57 2nupA1 ALA 514 HB3 0.36 0.02 0.09 -0.04 1.41 1.83 2nupA1 ALA 515 H 0.10 0.29 -0.36 -0.55 8.40 7.88 2nupA1 ALA 515 HA -0.08 -0.02 0.52 -0.75 4.34 4.01 2nupA1 ALA 515 HB3 -0.26 0.01 0.16 -0.04 1.41 1.27 2nupA1 SER 516 H 0.07 0.47 -0.15 -0.55 8.46 8.31 2nupA1 SER 516 HA -0.14 0.10 0.56 -0.75 4.49 4.26 2nupA1 SER 516 HB2 0.05 -0.28 0.17 -0.04 3.95 3.85 2nupA1 SER 516 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2nupA1 PHE 517 H 0.11 0.26 -0.57 -0.55 8.34 7.59 2nupA1 PHE 517 HA -0.56 0.15 0.57 -0.75 4.62 4.02 2nupA1 PHE 517 HB2 -0.51 0.08 0.12 -0.04 3.15 2.80 2nupA1 PHE 517 HB3 -0.80 -0.00 0.08 -0.04 3.06 2.29 2nupA1 PHE 517 HD2 -2.22 0.16 0.04 -0.04 7.28 5.22 2nupA1 PHE 517 HE2 -0.97 -0.03 0.01 -0.04 7.38 6.35 2nupA1 PHE 517 HZ -0.73 -0.00 -0.04 -0.04 7.32 6.51 2nupA1 ASP 518 H -1.06 0.55 0.16 -0.55 8.40 7.51 2nupA1 ASP 518 HA -0.42 0.11 0.84 -0.75 4.63 4.41 2nupA1 ASP 518 HB2 -0.21 0.12 0.03 -0.04 2.71 2.61 2nupA1 ASP 518 HB3 -0.39 0.06 0.28 -0.04 2.70 2.62 2nupA1 GLN 519 H -0.70 0.34 -0.01 -0.55 8.47 7.56 2nupA1 GLN 519 HA -0.96 0.09 0.36 -0.75 4.36 3.10 2nupA1 GLN 519 HB2 0.12 -0.05 -0.07 -0.04 2.15 2.11 2nupA1 GLN 519 HB3 -0.16 0.16 0.15 -0.04 2.02 2.13 2nupA1 GLN 519 HG2 -0.22 0.14 0.13 -0.04 2.40 2.40 2nupA1 GLN 519 HG3 -0.04 -0.15 0.04 -0.04 2.39 2.20 2nupA1 GLN 519 HE21 0.00 -0.22 -0.35 -0.04 6.97 6.36 2nupA1 GLN 519 HE22 -0.06 0.29 -0.47 -0.04 7.69 7.41 2nupA1 GLU 520 H -0.17 0.09 -0.19 -0.55 8.60 7.79 2nupA1 GLU 520 HA -0.27 0.10 0.39 -0.75 4.29 3.76 2nupA1 GLU 520 HB2 -0.16 -0.03 0.05 -0.04 2.09 1.90 2nupA1 GLU 520 HB3 -0.24 0.06 -0.03 -0.04 1.99 1.74 2nupA1 GLU 520 HG2 0.11 0.03 -0.03 -0.04 2.34 2.41 2nupA1 GLU 520 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 2nupA1 ALA 521 H -0.23 0.06 -0.14 -0.55 8.40 7.55 2nupA1 ALA 521 HA -0.17 0.02 0.25 -0.75 4.34 3.68 2nupA1 ALA 521 HB3 -0.18 0.05 -0.09 -0.04 1.41 1.15 2nupA1 ALA 522 H -0.37 0.66 -0.29 -0.55 8.40 7.85 2nupA1 ALA 522 HA -0.05 0.03 0.42 -0.75 4.34 3.98 2nupA1 ALA 522 HB3 -0.21 0.02 0.06 -0.04 1.41 1.25 2nupA1 ALA 523 H -0.02 0.57 -0.05 -0.55 8.40 8.36 2nupA1 ALA 523 HA 0.04 0.00 0.37 -0.75 4.34 4.00 2nupA1 ALA 523 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 2nupA1 ILE 524 H -0.10 0.50 -0.21 -0.55 8.25 7.90 2nupA1 ILE 524 HA 0.10 0.06 0.44 -0.75 4.18 4.02 2nupA1 ILE 524 HB -0.13 0.04 0.03 -0.04 1.89 1.78 2nupA1 ILE 524 HG12 -0.13 -0.00 -0.09 -0.04 1.49 1.23 2nupA1 ILE 524 HG13 0.03 0.06 -0.06 -0.04 1.21 1.19 2nupA1 ILE 524 HG23 -0.21 0.02 -0.24 -0.04 0.93 0.45 2nupA1 ILE 524 HD13 -0.10 0.00 -0.25 -0.04 0.88 0.49 2nupA1 LEU 525 H -0.02 0.45 -0.20 -0.55 8.37 8.07 2nupA1 LEU 525 HA 0.05 0.06 0.40 -0.75 4.35 4.10 2nupA1 LEU 525 HB2 0.02 0.06 0.14 -0.04 1.64 1.83 2nupA1 LEU 525 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.50 2nupA1 LEU 525 HG -0.12 0.10 -0.04 -0.04 1.64 1.53 2nupA1 LEU 525 HD13 -0.13 -0.03 -0.31 -0.04 0.93 0.41 2nupA1 LEU 525 HD23 -0.31 -0.00 -0.18 -0.04 0.89 0.36 2nupA1 MET 526 H 0.17 0.72 -0.15 -0.55 8.47 8.67 2nupA1 MET 526 HA 0.42 0.04 0.49 -0.75 4.52 4.71 2nupA1 MET 526 HB2 0.20 0.09 0.10 -0.04 2.15 2.50 2nupA1 MET 526 HB3 0.23 -0.06 -0.01 -0.04 2.03 2.15 2nupA1 MET 526 HG2 0.30 0.13 -0.00 -0.04 2.63 3.02 2nupA1 MET 526 HG3 0.37 -0.05 -0.05 -0.04 2.56 2.78 2nupA1 MET 526 HE3 0.08 0.00 -0.01 -0.04 2.10 2.14 2nupA1 ALA 527 H 0.16 0.40 -0.38 -0.55 8.40 8.04 2nupA1 ALA 527 HA 0.17 -0.02 0.44 -0.75 4.34 4.18 2nupA1 ALA 527 HB3 0.12 0.05 0.09 -0.04 1.41 1.63 2nupA1 ARG 528 H 0.18 0.43 -0.29 -0.55 8.46 8.24 2nupA1 ARG 528 HA 0.15 0.04 0.34 -0.75 4.34 4.13 2nupA1 ARG 528 HB2 0.10 0.13 0.17 -0.04 1.90 2.27 2nupA1 ARG 528 HB3 0.19 -0.01 -0.02 -0.04 1.80 1.92 2nupA1 ARG 528 HG2 0.03 -0.01 -0.00 -0.04 1.67 1.64 2nupA1 ARG 528 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.55 2nupA1 ARG 528 HD2 -0.32 -0.02 -0.06 -0.04 3.22 2.77 2nupA1 ARG 528 HD3 -0.19 0.00 -0.08 -0.04 3.22 2.91 2nupA1 LEU 529 H 0.19 0.38 -0.30 -0.55 8.37 8.10 2nupA1 LEU 529 HA -0.06 0.02 0.33 -0.75 4.35 3.88 2nupA1 LEU 529 HB2 0.19 0.16 0.06 -0.04 1.64 2.01 2nupA1 LEU 529 HB3 -0.30 -0.05 -0.04 -0.04 1.64 1.21 2nupA1 LEU 529 HG 0.10 0.16 0.03 -0.04 1.64 1.89 2nupA1 LEU 529 HD13 0.31 -0.01 -0.04 -0.04 0.93 1.15 2nupA1 LEU 529 HD23 -0.71 -0.02 -0.10 -0.04 0.89 0.02 2nupA1 ALA 530 H 0.23 0.39 -0.31 -0.55 8.40 8.16 2nupA1 ALA 530 HA 0.07 0.02 0.42 -0.75 4.34 4.09 2nupA1 ALA 530 HB3 0.28 0.03 0.06 -0.04 1.41 1.73 2nupA1 ILE 531 H 0.13 0.70 -0.05 -0.55 8.25 8.48 2nupA1 ILE 531 HA 0.07 0.01 0.43 -0.75 4.18 3.93 2nupA1 ILE 531 HB 0.15 0.14 0.09 -0.04 1.89 2.23 2nupA1 ILE 531 HG12 0.07 -0.00 -0.07 -0.04 1.49 1.45 2nupA1 ILE 531 HG13 0.06 0.07 0.06 -0.04 1.21 1.36 2nupA1 ILE 531 HG23 0.13 -0.00 -0.05 -0.04 0.93 0.97 2nupA1 ILE 531 HD13 -0.22 -0.01 -0.06 -0.04 0.88 0.54 2nupA1 TYR 532 H 0.17 0.56 -0.27 -0.55 8.29 8.19 2nupA1 TYR 532 HA 0.00 0.02 0.34 -0.75 4.56 4.17 2nupA1 TYR 532 HB2 -0.03 0.07 0.07 -0.04 3.06 3.12 2nupA1 TYR 532 HB3 -0.08 0.08 0.08 -0.04 2.98 3.02 2nupA1 TYR 532 HD2 -0.07 0.04 -0.07 -0.04 7.15 7.00 2nupA1 TYR 532 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.76 2nupA1 ARG 533 H 0.00 0.40 -0.39 -0.55 8.46 7.92 2nupA1 ARG 533 HA -0.22 0.10 0.44 -0.75 4.34 3.90 2nupA1 ARG 533 HB2 -0.09 0.09 0.13 -0.04 1.90 2.00 2nupA1 ARG 533 HB3 -0.12 -0.07 -0.04 -0.04 1.80 1.53 2nupA1 ARG 533 HG2 -0.11 -0.06 -0.01 -0.04 1.67 1.45 2nupA1 ARG 533 HG3 -0.10 0.38 0.10 -0.04 1.67 2.01 2nupA1 ARG 533 HD2 -0.44 -0.04 -0.05 -0.04 3.22 2.64 2nupA1 ARG 533 HD3 -0.32 -0.05 -0.04 -0.04 3.22 2.77 2nupA1 ALA 534 H -0.03 0.53 -0.12 -0.55 8.40 8.24 2nupA1 ALA 534 HA -0.05 -0.03 0.44 -0.75 4.34 3.95 2nupA1 ALA 534 HB3 -0.01 0.01 0.15 -0.04 1.41 1.51 2nupA1 GLU 535 H -0.04 0.91 -0.00 -0.55 8.60 8.92 2nupA1 GLU 535 HA 0.00 -0.06 0.37 -0.75 4.29 3.84 2nupA1 GLU 535 HB2 0.03 0.17 0.11 -0.04 2.09 2.36 2nupA1 GLU 535 HB3 -0.05 0.06 -0.03 -0.04 1.99 1.93 2nupA1 GLU 535 HG2 0.04 -0.05 0.09 -0.04 2.34 2.39 2nupA1 GLU 535 HG3 0.08 -0.09 0.05 -0.04 2.34 2.35 2nupA1 THR 536 H -0.16 0.21 -1.34 -0.55 8.28 6.44 2nupA1 THR 536 HA -0.10 0.04 0.71 -0.75 4.39 4.29 2nupA1 THR 536 HB -0.45 0.13 0.15 -0.04 4.32 4.11 2nupA1 THR 536 HG23 -0.15 -0.05 0.11 -0.04 1.22 1.10 2nupA1 GLU 537 H -0.06 0.31 -0.11 -0.55 8.60 8.20 2nupA1 GLU 537 HA -0.06 0.12 0.24 -0.75 4.29 3.84 2nupA1 GLU 537 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.09 2nupA1 GLU 537 HB3 -0.03 0.10 0.17 -0.04 1.99 2.19 2nupA1 GLU 537 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.20 2nupA1 GLU 537 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.27 2nupA1 ASP 541 HA 0.04 0.00 0.30 -0.75 4.63 4.22 2nupA1 ASP 541 HB2 0.04 0.07 0.09 -0.04 2.71 2.88 2nupA1 ASP 541 HB3 0.07 -0.19 -0.01 -0.04 2.70 2.53 2nupA1 VAL 542 H 0.06 0.13 0.18 -0.55 8.24 8.06 2nupA1 VAL 542 HA 0.16 0.22 0.74 -0.75 4.13 4.50 2nupA1 VAL 542 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 2nupA1 VAL 542 HG13 0.16 0.04 -0.05 -0.04 0.97 1.07 2nupA1 VAL 542 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2nupA1 LEU 543 H 0.08 0.09 0.09 -0.55 8.37 8.09 2nupA1 LEU 543 HA 0.10 0.16 0.45 -0.75 4.35 4.31 2nupA1 LEU 543 HB2 0.05 -0.05 0.08 -0.04 1.64 1.68 2nupA1 LEU 543 HB3 0.05 0.06 0.02 -0.04 1.64 1.73 2nupA1 LEU 543 HG 0.03 -0.07 0.08 -0.04 1.64 1.64 2nupA1 LEU 543 HD13 0.01 0.04 0.04 -0.04 0.93 0.97 2nupA1 LEU 543 HD23 0.02 0.04 0.04 -0.04 0.89 0.95 2nupA1 ARG 544 H 0.11 0.07 -0.46 -0.55 8.46 7.63 2nupA1 ARG 544 HA 0.07 0.07 0.37 -0.75 4.34 4.09 2nupA1 ARG 544 HB2 0.10 0.09 -0.02 -0.04 1.90 2.03 2nupA1 ARG 544 HB3 0.11 0.07 -0.10 -0.04 1.80 1.84 2nupA1 ARG 544 HG2 0.06 0.02 -0.00 -0.04 1.67 1.71 2nupA1 ARG 544 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 2nupA1 ARG 544 HD2 0.06 0.10 0.02 -0.04 3.22 3.36 2nupA1 ARG 544 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 2nupA1 TRP 545 H 0.31 0.26 -0.31 -0.55 7.97 7.68 2nupA1 TRP 545 HA 0.06 0.05 0.44 -0.75 4.62 4.41 2nupA1 TRP 545 HB2 0.05 0.04 0.08 -0.04 3.23 3.35 2nupA1 TRP 545 HB3 0.05 0.11 0.10 -0.04 3.23 3.46 2nupA1 TRP 545 HD1 0.06 -0.02 0.01 -0.04 7.22 7.22 2nupA1 TRP 545 HE1 0.08 0.03 -0.03 -0.04 10.20 10.24 2nupA1 TRP 545 HE3 0.07 0.06 -0.14 -0.04 7.59 7.54 2nupA1 TRP 545 HZ2 0.12 0.03 -0.03 -0.04 7.44 7.52 2nupA1 TRP 545 HZ3 0.09 0.09 -0.04 -0.04 7.13 7.23 2nupA1 TRP 545 HH2 0.13 0.01 0.01 -0.04 7.19 7.31 2nupA1 LEU 546 H 0.19 0.33 -0.36 -0.55 8.37 7.99 2nupA1 LEU 546 HA -0.52 0.08 0.41 -0.75 4.35 3.56 2nupA1 LEU 546 HB2 0.18 0.16 0.16 -0.04 1.64 2.11 2nupA1 LEU 546 HB3 0.04 0.05 0.00 -0.04 1.64 1.70 2nupA1 LEU 546 HG 0.02 -0.03 -0.02 -0.04 1.64 1.56 2nupA1 LEU 546 HD13 0.17 -0.00 -0.06 -0.04 0.93 1.00 2nupA1 LEU 546 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.88 2nupA1 ASP 547 H -0.02 0.34 -0.38 -0.55 8.40 7.79 2nupA1 ASP 547 HA 0.00 0.08 0.64 -0.75 4.63 4.59 2nupA1 ASP 547 HB2 0.01 0.10 0.16 -0.04 2.71 2.93 2nupA1 ASP 547 HB3 -0.03 -0.05 -0.03 -0.04 2.70 2.55 2nupA1 ARG 548 H -0.07 0.56 0.03 -0.55 8.46 8.43 2nupA1 ARG 548 HA -0.04 0.02 0.38 -0.75 4.34 3.95 2nupA1 ARG 548 HB2 -0.05 0.09 0.07 -0.04 1.90 1.97 2nupA1 ARG 548 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 2nupA1 ARG 548 HG2 0.01 -0.04 0.04 -0.04 1.67 1.63 2nupA1 ARG 548 HG3 0.01 0.06 0.12 -0.04 1.67 1.82 2nupA1 ARG 548 HD2 0.10 0.02 -0.06 -0.04 3.22 3.24 2nupA1 ARG 548 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 2nupA1 GLN 549 H -0.25 0.19 -0.79 -0.55 8.47 7.07 2nupA1 GLN 549 HA -0.07 0.12 0.70 -0.75 4.36 4.35 2nupA1 GLN 549 HB2 -0.48 0.10 0.01 -0.04 2.15 1.74 2nupA1 GLN 549 HB3 -0.16 -0.02 -0.02 -0.04 2.02 1.78 2nupA1 GLN 549 HG2 -1.00 0.28 0.02 -0.04 2.40 1.66 2nupA1 GLN 549 HG3 -0.82 -0.00 -0.00 -0.04 2.39 1.52 2nupA1 GLN 549 HE21 0.09 -0.02 0.02 -0.04 6.97 7.02 2nupA1 GLN 549 HE22 0.05 0.11 0.06 -0.04 7.69 7.87 2nupA1 LEU 550 H -0.04 0.27 -0.13 -0.55 8.37 7.92 2nupA1 LEU 550 HA 0.30 0.02 0.42 -0.75 4.35 4.33 2nupA1 LEU 550 HB2 0.14 0.10 0.14 -0.04 1.64 1.98 2nupA1 LEU 550 HB3 0.05 0.05 0.25 -0.04 1.64 1.95 2nupA1 LEU 550 HG 0.03 -0.01 -0.23 -0.04 1.64 1.39 2nupA1 LEU 550 HD13 0.35 -0.02 -0.07 -0.04 0.93 1.15 2nupA1 LEU 550 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 2nupA1 ILE 551 H -0.03 0.81 0.00 -0.55 8.25 8.48 2nupA1 ILE 551 HA -0.10 0.01 0.25 -0.75 4.18 3.58 2nupA1 ILE 551 HB -0.05 0.03 0.01 -0.04 1.89 1.84 2nupA1 ILE 551 HG12 -0.16 -0.03 -0.03 -0.04 1.49 1.22 2nupA1 ILE 551 HG13 -0.09 0.13 0.02 -0.04 1.21 1.22 2nupA1 ILE 551 HG23 -0.08 -0.00 -0.22 -0.04 0.93 0.58 2nupA1 ILE 551 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.61 2nupA1 ARG 552 H 0.00 0.28 -0.57 -0.55 8.46 7.62 2nupA1 ARG 552 HA 0.02 0.04 0.40 -0.75 4.34 4.06 2nupA1 ARG 552 HB2 0.03 0.07 0.25 -0.04 1.90 2.21 2nupA1 ARG 552 HB3 0.08 -0.06 -0.01 -0.04 1.80 1.76 2nupA1 ARG 552 HG2 0.03 -0.07 0.05 -0.04 1.67 1.63 2nupA1 ARG 552 HG3 0.01 0.05 0.10 -0.04 1.67 1.79 2nupA1 ARG 552 HD2 0.02 0.08 -0.01 -0.04 3.22 3.27 2nupA1 ARG 552 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.21 2nupA1 LEU 553 H 0.11 0.72 -0.11 -0.55 8.37 8.54 2nupA1 LEU 553 HA 0.33 -0.07 0.33 -0.75 4.35 4.19 2nupA1 LEU 553 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 2nupA1 LEU 553 HB3 0.18 0.11 0.11 -0.04 1.64 2.00 2nupA1 LEU 553 HG 0.14 -0.06 -0.13 -0.04 1.64 1.56 2nupA1 LEU 553 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2nupA1 LEU 553 HD23 -0.72 -0.01 -0.05 -0.04 0.89 0.06 2nupA1 CYS 554 H 0.14 0.65 -0.33 -0.55 8.50 8.42 2nupA1 CYS 554 HA 0.29 -0.08 0.33 -0.75 4.58 4.36 2nupA1 CYS 554 HB2 -0.14 0.19 0.11 -0.04 2.97 3.08 2nupA1 CYS 554 HB3 -0.51 -0.06 -0.07 -0.04 2.97 2.29 2nupA1 GLN 555 H -0.00 0.53 -0.19 -0.55 8.47 8.26 2nupA1 GLN 555 HA -0.21 0.06 0.51 -0.75 4.36 3.96 2nupA1 GLN 555 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 2nupA1 GLN 555 HB3 0.07 -0.10 0.03 -0.04 2.02 1.98 2nupA1 GLN 555 HG2 -0.09 0.19 0.07 -0.04 2.40 2.53 2nupA1 GLN 555 HG3 -0.09 0.25 0.11 -0.04 2.39 2.62 2nupA1 GLN 555 HE21 0.01 0.12 -0.20 -0.04 6.97 6.86 2nupA1 GLN 555 HE22 0.01 0.33 -0.02 -0.04 7.69 7.97 2nupA1 LYS 556 H 0.04 0.53 0.00 -0.55 8.42 8.44 2nupA1 LYS 556 HA -0.16 0.07 0.55 -0.75 4.32 4.03 2nupA1 LYS 556 HB2 -0.11 0.02 0.07 -0.04 1.87 1.81 2nupA1 LYS 556 HB3 -0.25 0.00 0.07 -0.04 1.79 1.57 2nupA1 LYS 556 HG2 -1.29 -0.05 -0.08 -0.04 1.46 -0.00 2nupA1 LYS 556 HG3 -0.37 -0.04 0.09 -0.04 1.46 1.10 2nupA1 LYS 556 HD2 -0.10 0.05 0.01 -0.04 1.69 1.61 2nupA1 LYS 556 HD3 -0.15 -0.05 0.00 -0.04 1.68 1.45 2nupA1 LYS 556 HE2 -0.31 -0.11 -0.00 -0.04 2.99 2.54 2nupA1 LYS 556 HE3 -0.17 -0.05 0.02 -0.04 2.99 2.75 2nupA1 PHE 557 H 0.17 0.44 -0.08 -0.55 8.34 8.33 2nupA1 PHE 557 HA -0.11 0.18 1.00 -0.75 4.62 4.94 2nupA1 PHE 557 HB2 -0.66 0.05 0.01 -0.04 3.15 2.51 2nupA1 PHE 557 HB3 -0.76 -0.12 0.12 -0.04 3.06 2.26 2nupA1 PHE 557 HD2 -0.03 0.11 0.04 -0.04 7.28 7.36 2nupA1 PHE 557 HE2 0.05 -0.04 -0.03 -0.04 7.38 7.31 2nupA1 PHE 557 HZ -0.14 -0.03 -0.02 -0.04 7.32 7.08 2nupA1 GLY 558 H 0.05 0.28 -0.13 -0.55 8.43 8.09 2nupA1 GLY 558 HA2 -0.19 -0.07 0.70 -0.51 4.01 3.94 2nupA1 GLY 558 HA3 -0.54 0.19 0.45 -0.51 4.01 3.60 2nupA1 GLU 559 H -0.74 0.47 0.36 -0.55 8.60 8.14 2nupA1 GLU 559 HA 0.04 0.17 0.86 -0.75 4.29 4.61 2nupA1 GLU 559 HB2 -0.23 -0.07 0.10 -0.04 2.09 1.84 2nupA1 GLU 559 HB3 -0.11 0.01 0.01 -0.04 1.99 1.85 2nupA1 GLU 559 HG2 -0.09 0.00 -0.20 -0.04 2.34 2.01 2nupA1 GLU 559 HG3 -0.07 -0.08 -0.06 -0.04 2.34 2.09 2nupA1 TYR 560 H 0.09 0.24 0.14 -0.55 8.29 8.20 2nupA1 TYR 560 HA -0.18 0.08 0.08 -0.75 4.56 3.77 2nupA1 TYR 560 HB2 0.04 -0.04 -0.05 -0.04 3.06 2.97 2nupA1 TYR 560 HB3 0.11 0.24 0.02 -0.04 2.98 3.30 2nupA1 TYR 560 HD2 -0.02 -0.22 -0.41 -0.04 7.15 6.46 2nupA1 TYR 560 HE2 -0.01 0.19 -0.11 -0.04 6.85 6.88 2nupA1 HIS 561 H 0.09 0.29 0.11 -0.55 8.41 8.36 2nupA1 HIS 561 HA -0.15 0.11 0.81 -0.75 4.63 4.64 2nupA1 HIS 561 HB2 -0.00 -0.03 0.16 -0.04 3.26 3.34 2nupA1 HIS 561 HB3 -0.04 0.06 0.04 -0.04 3.20 3.21 2nupA1 HIS 561 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2nupA1 HIS 561 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2nupA1 LYS 562 H -0.12 0.08 0.08 -0.55 8.42 7.90 2nupA1 LYS 562 HA -0.03 0.27 0.41 -0.75 4.32 4.23 2nupA1 LYS 562 HB2 -0.04 -0.10 0.06 -0.04 1.87 1.75 2nupA1 LYS 562 HB3 -0.02 0.03 0.09 -0.04 1.79 1.84 2nupA1 LYS 562 HG2 -0.14 0.16 0.04 -0.04 1.46 1.48 2nupA1 LYS 562 HG3 -0.15 -0.07 0.07 -0.04 1.46 1.27 2nupA1 LYS 562 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 2nupA1 LYS 562 HD3 -0.04 -0.08 0.00 -0.04 1.68 1.52 2nupA1 LYS 562 HE2 -0.00 0.17 -0.06 -0.04 2.99 3.05 2nupA1 LYS 562 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.80 2nupA1 ASP 563 H 0.05 0.90 0.19 -0.55 8.40 8.99 2nupA1 ASP 563 HA 0.03 -0.00 0.19 -0.75 4.63 4.10 2nupA1 ASP 563 HB2 0.01 0.09 -0.13 -0.04 2.71 2.64 2nupA1 ASP 563 HB3 0.01 -0.06 0.17 -0.04 2.70 2.78 2nupA1 ASP 564 H 0.09 0.36 -0.56 -0.55 8.40 7.74 2nupA1 ASP 564 HA 0.05 0.14 0.90 -0.75 4.63 4.97 2nupA1 ASP 564 HB2 0.06 0.05 -0.06 -0.04 2.71 2.72 2nupA1 ASP 564 HB3 0.14 0.18 0.15 -0.04 2.70 3.13 2nupA1 PRO 565 HA 0.03 0.14 0.28 -0.51 4.44 4.39 2nupA1 PRO 565 HB2 0.01 -0.04 0.04 -0.04 2.28 2.24 2nupA1 PRO 565 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.89 2nupA1 PRO 565 HG2 0.00 0.03 0.00 -0.04 2.03 2.02 2nupA1 PRO 565 HG3 0.00 0.09 -0.09 -0.04 2.03 2.00 2nupA1 PRO 565 HD2 0.03 0.06 0.10 -0.04 3.68 3.83 2nupA1 PRO 565 HD3 0.03 0.24 -0.30 -0.04 3.65 3.59 2nupA1 SER 566 H 0.04 0.09 -0.17 -0.55 8.46 7.87 2nupA1 SER 566 HA 0.04 0.06 0.33 -0.75 4.49 4.17 2nupA1 SER 566 HB2 0.04 -0.02 0.00 -0.04 3.95 3.93 2nupA1 SER 566 HB3 0.04 0.03 -0.03 -0.04 3.93 3.92 2nupA1 SER 567 H 0.09 0.34 -0.35 -0.55 8.46 7.99 2nupA1 SER 567 HA 0.03 0.01 0.39 -0.75 4.49 4.17 2nupA1 SER 567 HB2 -0.10 -0.07 0.04 -0.04 3.95 3.78 2nupA1 SER 567 HB3 0.14 -0.05 0.11 -0.04 3.93 4.09 2nupA1 PHE 568 H 0.18 0.39 -0.14 -0.55 8.34 8.22 2nupA1 PHE 568 HA -0.08 0.58 0.67 -0.75 4.62 5.04 2nupA1 PHE 568 HB2 -0.12 -0.06 0.15 -0.04 3.15 3.08 2nupA1 PHE 568 HB3 -0.12 -0.04 0.13 -0.04 3.06 2.99 2nupA1 PHE 568 HD2 -0.42 -0.04 -0.20 -0.04 7.28 6.57 2nupA1 PHE 568 HE2 -0.68 0.13 -0.11 -0.04 7.38 6.69 2nupA1 PHE 568 HZ -1.70 -0.06 0.00 -0.04 7.32 5.52 2nupA1 ARG 569 H -0.82 0.38 0.44 -0.55 8.46 7.92 2nupA1 ARG 569 HA -0.19 0.12 0.76 -0.75 4.34 4.29 2nupA1 ARG 569 HB2 -0.17 -0.07 -0.06 -0.04 1.90 1.56 2nupA1 ARG 569 HB3 -0.09 -0.05 0.11 -0.04 1.80 1.73 2nupA1 ARG 569 HG2 -0.07 -0.01 -0.15 -0.04 1.67 1.40 2nupA1 ARG 569 HG3 -0.15 0.25 -0.33 -0.04 1.67 1.40 2nupA1 ARG 569 HD2 -0.10 -0.09 -0.05 -0.04 3.22 2.93 2nupA1 ARG 569 HD3 -0.06 -0.07 -0.04 -0.04 3.22 3.00 2nupA1 PHE 570 H 0.01 0.25 0.20 -0.55 8.34 8.25 2nupA1 PHE 570 HA -0.25 0.20 0.88 -0.75 4.62 4.70 2nupA1 PHE 570 HB2 0.02 -0.00 -0.07 -0.04 3.15 3.06 2nupA1 PHE 570 HB3 0.08 -0.05 -0.13 -0.04 3.06 2.92 2nupA1 PHE 570 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.23 2nupA1 PHE 570 HE2 0.04 -0.00 -0.27 -0.04 7.38 7.12 2nupA1 PHE 570 HZ 0.15 0.04 -0.37 -0.04 7.32 7.10 2nupA1 SER 571 H 0.14 0.27 0.15 -0.55 8.46 8.47 2nupA1 SER 571 HA 0.07 0.13 0.47 -0.75 4.49 4.41 2nupA1 SER 571 HB2 0.21 0.03 0.13 -0.04 3.95 4.27 2nupA1 SER 571 HB3 0.12 -0.11 0.18 -0.04 3.93 4.08 2nupA1 GLU 572 H 0.07 0.22 0.24 -0.55 8.60 8.58 2nupA1 GLU 572 HA 0.06 0.10 0.48 -0.75 4.29 4.17 2nupA1 GLU 572 HB2 0.05 0.04 0.19 -0.04 2.09 2.32 2nupA1 GLU 572 HB3 0.05 0.00 0.14 -0.04 1.99 2.14 2nupA1 GLU 572 HG2 0.04 0.02 -0.03 -0.04 2.34 2.32 2nupA1 GLU 572 HG3 0.03 0.01 0.11 -0.04 2.34 2.46 2nupA1 THR 573 H 0.12 -0.04 -0.41 -0.55 8.28 7.41 2nupA1 THR 573 HA -0.00 0.11 0.41 -0.75 4.39 4.15 2nupA1 THR 573 HB 0.37 -0.02 0.02 -0.04 4.32 4.65 2nupA1 THR 573 HG23 -0.07 0.09 0.11 -0.04 1.22 1.31 2nupA1 PHE 574 H 0.17 0.36 -0.33 -0.55 8.34 7.99 2nupA1 PHE 574 HA -0.08 0.19 0.98 -0.75 4.62 4.96 2nupA1 PHE 574 HB2 -1.04 -0.06 -0.02 -0.04 3.15 1.99 2nupA1 PHE 574 HB3 -1.50 0.02 -0.03 -0.04 3.06 1.51 2nupA1 PHE 574 HD2 -0.50 -0.14 -0.17 -0.04 7.28 6.43 2nupA1 PHE 574 HE2 -0.76 0.12 0.02 -0.04 7.38 6.71 2nupA1 PHE 574 HZ -0.73 0.00 0.04 -0.04 7.32 6.59 2nupA1 SER 575 H 0.09 0.60 0.02 -0.55 8.46 8.62 2nupA1 SER 575 HA 0.30 0.03 0.29 -0.75 4.49 4.35 2nupA1 SER 575 HB2 0.10 -0.02 0.03 -0.04 3.95 4.01 2nupA1 SER 575 HB3 0.12 0.15 0.02 -0.04 3.93 4.17 2nupA1 LEU 576 H 0.01 0.10 -0.42 -0.55 8.37 7.51 2nupA1 LEU 576 HA -0.12 0.12 0.67 -0.75 4.35 4.26 2nupA1 LEU 576 HB2 -0.11 0.01 -0.04 -0.04 1.64 1.46 2nupA1 LEU 576 HB3 -0.79 -0.01 0.00 -0.04 1.64 0.81 2nupA1 LEU 576 HG -0.06 -0.01 -0.06 -0.04 1.64 1.47 2nupA1 LEU 576 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 2nupA1 LEU 576 HD23 -0.15 0.01 -0.07 -0.04 0.89 0.65 2nupA1 TYR 577 H 0.18 0.46 -0.12 -0.55 8.29 8.27 2nupA1 TYR 577 HA 0.24 0.00 0.31 -0.75 4.56 4.36 2nupA1 TYR 577 HB2 0.13 -0.05 0.14 -0.04 3.06 3.24 2nupA1 TYR 577 HB3 0.16 0.11 0.04 -0.04 2.98 3.24 2nupA1 TYR 577 HD2 0.18 0.03 -0.08 -0.04 7.15 7.24 2nupA1 TYR 577 HE2 0.13 -0.00 -0.17 -0.04 6.85 6.77 2nupA1 PRO 578 HA 0.26 0.08 0.38 -0.51 4.44 4.65 2nupA1 PRO 578 HB2 0.18 -0.01 0.02 -0.04 2.28 2.43 2nupA1 PRO 578 HB3 0.20 0.02 -0.01 -0.04 2.02 2.18 2nupA1 PRO 578 HG2 0.46 0.06 -0.03 -0.04 2.03 2.48 2nupA1 PRO 578 HG3 0.52 0.04 -0.06 -0.04 2.03 2.49 2nupA1 PRO 578 HD2 0.22 0.35 -0.37 -0.04 3.68 3.84 2nupA1 PRO 578 HD3 0.40 0.19 -0.03 -0.04 3.65 4.17 2nupA1 GLN 579 H 0.01 0.24 -0.15 -0.55 8.47 8.03 2nupA1 GLN 579 HA 0.05 0.00 0.39 -0.75 4.36 4.06 2nupA1 GLN 579 HB2 -0.07 -0.01 0.12 -0.04 2.15 2.15 2nupA1 GLN 579 HB3 -0.24 0.08 0.10 -0.04 2.02 1.91 2nupA1 GLN 579 HG2 0.11 0.05 -0.07 -0.04 2.40 2.44 2nupA1 GLN 579 HG3 -0.06 -0.06 0.03 -0.04 2.39 2.26 2nupA1 GLN 579 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 2nupA1 GLN 579 HE22 0.12 0.01 -0.02 -0.04 7.69 7.76 2nupA1 PHE 580 H -0.22 0.52 -0.09 -0.55 8.34 7.99 2nupA1 PHE 580 HA 0.10 0.03 0.31 -0.75 4.62 4.30 2nupA1 PHE 580 HB2 -0.10 0.11 0.07 -0.04 3.15 3.18 2nupA1 PHE 580 HB3 -0.05 -0.01 -0.04 -0.04 3.06 2.92 2nupA1 PHE 580 HD2 0.03 0.03 -0.14 -0.04 7.28 7.16 2nupA1 PHE 580 HE2 -0.00 -0.04 -0.13 -0.04 7.38 7.16 2nupA1 PHE 580 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 2nupA1 MET 581 H 0.05 0.43 -0.43 -0.55 8.47 7.97 2nupA1 MET 581 HA -0.04 -0.00 0.40 -0.75 4.52 4.12 2nupA1 MET 581 HB2 -0.07 0.19 0.17 -0.04 2.15 2.39 2nupA1 MET 581 HB3 0.18 0.02 0.03 -0.04 2.03 2.22 2nupA1 MET 581 HG2 0.02 -0.03 -0.01 -0.04 2.63 2.57 2nupA1 MET 581 HG3 0.05 -0.04 -0.06 -0.04 2.56 2.47 2nupA1 MET 581 HE3 -0.79 -0.02 -0.05 -0.04 2.10 1.21 2nupA1 PHE 582 H 0.12 0.61 0.02 -0.55 8.34 8.54 2nupA1 PHE 582 HA -0.95 -0.02 0.29 -0.75 4.62 3.19 2nupA1 PHE 582 HB2 -0.32 -0.07 0.06 -0.04 3.15 2.78 2nupA1 PHE 582 HB3 -0.35 0.17 0.25 -0.04 3.06 3.09 2nupA1 PHE 582 HD2 -1.10 0.01 -0.16 -0.04 7.28 5.99 2nupA1 PHE 582 HE2 -0.20 0.11 -2.86 -0.04 7.38 4.40 2nupA1 PHE 582 HZ -0.10 0.00 0.25 -0.04 7.32 7.44 2nupA1 HIS 583 H -0.04 0.52 -0.11 -0.55 8.41 8.24 2nupA1 HIS 583 HA -0.39 0.02 0.42 -0.75 4.63 3.92 2nupA1 HIS 583 HB2 0.08 0.00 0.08 -0.04 3.26 3.38 2nupA1 HIS 583 HB3 -0.01 0.33 0.08 -0.04 3.20 3.56 2nupA1 HIS 583 HD2 -0.09 0.05 0.08 -0.04 6.97 6.97 2nupA1 HIS 583 HE1 0.13 -0.15 0.00 -0.04 7.75 7.68 2nupA1 LEU 584 H 0.03 0.63 -0.06 -0.55 8.37 8.42 2nupA1 LEU 584 HA 0.01 -0.02 0.49 -0.75 4.35 4.08 2nupA1 LEU 584 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 2nupA1 LEU 584 HB3 -0.01 0.12 0.20 -0.04 1.64 1.91 2nupA1 LEU 584 HG 0.00 0.01 -0.44 -0.04 1.64 1.17 2nupA1 LEU 584 HD13 -0.06 -0.03 0.04 -0.04 0.93 0.84 2nupA1 LEU 584 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 2nupA1 ARG 585 H -0.15 0.68 -0.19 -0.55 8.46 8.24 2nupA1 ARG 585 HA -0.04 0.01 0.59 -0.75 4.34 4.14 2nupA1 ARG 585 HB2 -0.05 -0.15 0.11 -0.04 1.90 1.78 2nupA1 ARG 585 HB3 -0.06 -0.01 0.05 -0.04 1.80 1.73 2nupA1 ARG 585 HG2 -0.39 0.44 0.09 -0.04 1.67 1.78 2nupA1 ARG 585 HG3 -0.21 -0.05 -0.15 -0.04 1.67 1.22 2nupA1 ARG 585 HD2 -0.12 -0.01 -0.18 -0.04 3.22 2.88 2nupA1 ARG 585 HD3 -0.61 -0.05 -0.10 -0.04 3.22 2.42 2nupA1 ARG 586 H -0.23 0.34 -0.27 -0.55 8.46 7.75 2nupA1 ARG 586 HA -0.16 0.09 0.89 -0.75 4.34 4.40 2nupA1 ARG 586 HB2 -0.24 -0.06 0.15 -0.04 1.90 1.71 2nupA1 ARG 586 HB3 -0.43 -0.01 0.06 -0.04 1.80 1.37 2nupA1 ARG 586 HG2 -0.51 0.18 0.27 -0.04 1.67 1.57 2nupA1 ARG 586 HG3 -0.21 0.06 -0.00 -0.04 1.67 1.48 2nupA1 ARG 586 HD2 -1.36 -0.05 -0.03 -0.04 3.22 1.74 2nupA1 ARG 586 HD3 -0.94 -0.12 -0.11 -0.04 3.22 2.00 2nupA1 SER 587 H -0.09 0.20 -0.07 -0.55 8.46 7.96 2nupA1 SER 587 HA -0.11 0.11 0.42 -0.75 4.49 4.15 2nupA1 SER 587 HB2 -0.06 -0.02 0.19 -0.04 3.95 4.03 2nupA1 SER 587 HB3 0.02 0.25 0.26 -0.04 3.93 4.43 2nupA1 SER 588 H -0.37 0.19 0.15 -0.55 8.46 7.87 2nupA1 SER 588 HA -0.14 0.32 0.56 -0.75 4.49 4.47 2nupA1 SER 588 HB2 -0.21 0.05 0.07 -0.04 3.95 3.83 2nupA1 SER 588 HB3 -0.55 -0.02 0.05 -0.04 3.93 3.37 2nupA1 PHE 589 H -0.14 0.10 -0.48 -0.55 8.34 7.27 2nupA1 PHE 589 HA 0.00 0.13 0.56 -0.75 4.62 4.55 2nupA1 PHE 589 HB2 -0.15 0.08 -0.02 -0.04 3.15 3.02 2nupA1 PHE 589 HB3 -0.09 0.01 -0.00 -0.04 3.06 2.94 2nupA1 PHE 589 HD2 -0.11 0.02 -0.07 -0.04 7.28 7.08 2nupA1 PHE 589 HE2 0.01 0.07 -0.29 -0.04 7.38 7.13 2nupA1 PHE 589 HZ 0.18 -0.01 -0.09 -0.04 7.32 7.36 2nupA1 LEU 590 H 0.01 0.14 -0.28 -0.55 8.37 7.69 2nupA1 LEU 590 HA -0.01 0.17 0.83 -0.75 4.35 4.59 2nupA1 LEU 590 HB2 0.00 0.17 -0.04 -0.04 1.64 1.74 2nupA1 LEU 590 HB3 0.01 -0.11 0.01 -0.04 1.64 1.52 2nupA1 LEU 590 HG 0.08 -0.08 -0.41 -0.04 1.64 1.19 2nupA1 LEU 590 HD13 0.05 0.03 -0.11 -0.04 0.93 0.87 2nupA1 LEU 590 HD23 0.05 0.02 -0.14 -0.04 0.89 0.77 2nupA1 GLN 591 H -0.06 0.32 -0.09 -0.55 8.47 8.10 2nupA1 GLN 591 HA -0.03 0.03 0.77 -0.75 4.36 4.37 2nupA1 GLN 591 HB2 -0.06 0.23 0.18 -0.04 2.15 2.46 2nupA1 GLN 591 HB3 -0.02 -0.10 0.09 -0.04 2.02 1.96 2nupA1 GLN 591 HG2 -0.06 0.14 -0.08 -0.04 2.40 2.36 2nupA1 GLN 591 HG3 -0.05 0.00 0.08 -0.04 2.39 2.38 2nupA1 GLN 591 HE21 -0.01 -0.08 0.02 -0.04 6.97 6.86 2nupA1 GLN 591 HE22 -0.00 -0.06 0.05 -0.04 7.69 7.63 2nupA1 VAL 592 H -0.23 0.22 -0.19 -0.55 8.24 7.49 2nupA1 VAL 592 HA -0.19 0.20 0.27 -0.75 4.13 3.66 2nupA1 VAL 592 HB -1.42 -0.11 -0.09 -0.04 2.12 0.46 2nupA1 VAL 592 HG13 -0.48 0.06 -0.18 -0.04 0.97 0.33 2nupA1 VAL 592 HG23 -1.42 -0.02 -0.05 -0.04 0.95 -0.57 2nupA1 PHE 593 H -0.01 0.05 -0.09 -0.55 8.34 7.74 2nupA1 PHE 593 HA -0.02 -0.08 0.45 -0.75 4.62 4.21 2nupA1 PHE 593 HB2 -0.10 0.10 0.01 -0.04 3.15 3.12 2nupA1 PHE 593 HB3 -0.12 -0.07 0.09 -0.04 3.06 2.92 2nupA1 PHE 593 HD2 -0.55 -0.03 0.02 -0.04 7.28 6.68 2nupA1 PHE 593 HE2 -0.20 0.02 -0.11 -0.04 7.38 7.05 2nupA1 PHE 593 HZ -0.08 0.06 -0.03 -0.04 7.32 7.23 2nupA1 ASN 594 H 0.19 0.00 0.20 -0.55 8.53 8.38 2nupA1 ASN 594 HA 0.11 -0.08 0.33 -0.75 4.76 4.37 2nupA1 ASN 594 HB2 0.06 0.53 0.28 -0.04 2.88 3.71 2nupA1 ASN 594 HB3 0.04 -0.04 0.21 -0.04 2.79 2.96 2nupA1 ASN 594 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.88 2nupA1 ASN 594 HD22 0.05 0.21 -0.20 -0.04 7.74 7.76 2nupA1 ASN 595 H 0.17 0.15 -0.04 -0.55 8.53 8.26 2nupA1 ASN 595 HA 0.10 0.06 0.61 -0.75 4.76 4.77 2nupA1 ASN 595 HB2 0.14 0.42 -0.10 -0.04 2.88 3.30 2nupA1 ASN 595 HB3 0.19 -0.11 -0.05 -0.04 2.79 2.79 2nupA1 ASN 595 HD21 0.21 0.02 0.03 -0.04 7.03 7.25 2nupA1 ASN 595 HD22 0.14 -0.21 0.13 -0.04 7.74 7.75 2nupA1 SER 596 H 0.03 0.15 0.16 -0.55 8.46 8.25 2nupA1 SER 596 HA -0.12 0.15 0.79 -0.75 4.49 4.56 2nupA1 SER 596 HB2 -0.16 -0.02 0.17 -0.04 3.95 3.90 2nupA1 SER 596 HB3 -0.07 0.12 0.12 -0.04 3.93 4.06 2nupA1 PRO 597 HA -0.72 0.21 0.42 -0.51 4.44 3.83 2nupA1 PRO 597 HB2 -0.65 -0.09 0.06 -0.04 2.28 1.56 2nupA1 PRO 597 HB3 -1.47 0.14 0.06 -0.04 2.02 0.71 2nupA1 PRO 597 HG2 -0.88 0.08 -0.12 -0.04 2.03 1.07 2nupA1 PRO 597 HG3 -2.74 0.08 0.02 -0.04 2.03 -0.65 2nupA1 PRO 597 HD2 -0.47 0.16 0.28 -0.04 3.68 3.61 2nupA1 PRO 597 HD3 -0.63 0.04 0.36 -0.04 3.65 3.38 2nupA1 ASP 598 H -0.27 0.11 -0.24 -0.55 8.40 7.45 2nupA1 ASP 598 HA -0.13 0.03 0.42 -0.75 4.63 4.19 2nupA1 ASP 598 HB2 -0.17 0.04 0.10 -0.04 2.71 2.65 2nupA1 ASP 598 HB3 -0.15 0.19 -0.01 -0.04 2.70 2.69 2nupA1 GLU 599 H -0.12 0.08 -0.20 -0.55 8.60 7.81 2nupA1 GLU 599 HA -0.31 0.12 0.47 -0.75 4.29 3.82 2nupA1 GLU 599 HB2 -0.05 0.01 0.17 -0.04 2.09 2.17 2nupA1 GLU 599 HB3 -0.30 0.12 0.05 -0.04 1.99 1.82 2nupA1 GLU 599 HG2 -0.21 0.08 0.02 -0.04 2.34 2.19 2nupA1 GLU 599 HG3 -0.12 -0.17 0.08 -0.04 2.34 2.09 2nupA1 SER 600 H 0.07 0.39 -0.25 -0.55 8.46 8.12 2nupA1 SER 600 HA 0.22 0.15 0.44 -0.75 4.49 4.54 2nupA1 SER 600 HB2 0.53 0.02 0.10 -0.04 3.95 4.57 2nupA1 SER 600 HB3 0.29 0.08 -0.02 -0.04 3.93 4.24 2nupA1 SER 601 H 0.08 0.48 -0.04 -0.55 8.46 8.43 2nupA1 SER 601 HA 0.14 0.11 0.41 -0.75 4.49 4.40 2nupA1 SER 601 HB2 -0.00 -0.11 -0.02 -0.04 3.95 3.78 2nupA1 SER 601 HB3 0.03 0.06 -0.05 -0.04 3.93 3.94 2nupA1 TYR 602 H 0.06 0.25 -0.47 -0.55 8.29 7.58 2nupA1 TYR 602 HA 0.04 0.07 0.36 -0.75 4.56 4.28 2nupA1 TYR 602 HB2 -0.14 -0.05 0.07 -0.04 3.06 2.90 2nupA1 TYR 602 HB3 -0.37 0.07 0.17 -0.04 2.98 2.80 2nupA1 TYR 602 HD2 -0.31 -0.00 -0.09 -0.04 7.15 6.71 2nupA1 TYR 602 HE2 0.06 0.09 0.01 -0.04 6.85 6.97 2nupA1 TYR 603 H -0.13 0.45 -0.12 -0.55 8.29 7.94 2nupA1 TYR 603 HA -0.40 0.02 0.36 -0.75 4.56 3.79 2nupA1 TYR 603 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 2nupA1 TYR 603 HB3 -0.06 -0.04 -0.06 -0.04 2.98 2.78 2nupA1 TYR 603 HD2 -0.95 0.02 -0.04 -0.04 7.15 6.14 2nupA1 TYR 603 HE2 -0.20 -0.03 -0.05 -0.04 6.85 6.53 2nupA1 ARG 604 H 0.33 0.54 -0.11 -0.55 8.46 8.66 2nupA1 ARG 604 HA 0.39 -0.01 0.35 -0.75 4.34 4.32 2nupA1 ARG 604 HB2 0.21 0.03 0.09 -0.04 1.90 2.18 2nupA1 ARG 604 HB3 0.20 -0.00 -0.02 -0.04 1.80 1.94 2nupA1 ARG 604 HG2 0.36 -0.04 0.06 -0.04 1.67 2.00 2nupA1 ARG 604 HG3 0.31 0.21 0.13 -0.04 1.67 2.27 2nupA1 ARG 604 HD2 0.17 -0.08 -0.07 -0.04 3.22 3.20 2nupA1 ARG 604 HD3 0.15 0.00 -0.00 -0.04 3.22 3.33 2nupA1 HIS 605 H 0.23 0.46 -0.29 -0.55 8.41 8.26 2nupA1 HIS 605 HA 0.01 0.02 0.33 -0.75 4.63 4.23 2nupA1 HIS 605 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.26 2nupA1 HIS 605 HB3 -0.06 0.15 0.20 -0.04 3.20 3.45 2nupA1 HIS 605 HD2 -0.70 0.02 0.01 -0.04 6.97 6.25 2nupA1 HIS 605 HE1 -0.05 0.38 -0.15 -0.04 7.75 7.88 2nupA1 HIS 606 H 0.13 0.39 -0.20 -0.55 8.41 8.19 2nupA1 HIS 606 HA -0.23 0.08 0.49 -0.75 4.63 4.22 2nupA1 HIS 606 HB2 0.35 0.10 0.13 -0.04 3.26 3.80 2nupA1 HIS 606 HB3 0.23 -0.08 -0.02 -0.04 3.20 3.29 2nupA1 HIS 606 HD2 0.15 -0.03 0.02 -0.04 6.97 7.06 2nupA1 HIS 606 HE1 0.21 0.31 0.17 -0.04 7.75 8.40 2nupA1 PHE 607 H 0.36 0.50 -0.08 -0.55 8.34 8.57 2nupA1 PHE 607 HA -0.14 -0.03 0.46 -0.75 4.62 4.16 2nupA1 PHE 607 HB2 -0.14 -0.05 0.06 -0.04 3.15 2.98 2nupA1 PHE 607 HB3 -0.17 0.08 0.09 -0.04 3.06 3.02 2nupA1 PHE 607 HD2 -0.29 -0.00 -0.05 -0.04 7.28 6.89 2nupA1 PHE 607 HE2 -0.22 -0.02 -0.13 -0.04 7.38 6.97 2nupA1 PHE 607 HZ -0.20 -0.05 -0.03 -0.04 7.32 7.00 2nupA1 MET 608 H -0.02 0.53 -0.28 -0.55 8.47 8.16 2nupA1 MET 608 HA -0.29 0.05 0.50 -0.75 4.52 4.02 2nupA1 MET 608 HB2 -0.04 0.14 0.03 -0.04 2.15 2.23 2nupA1 MET 608 HB3 -0.05 -0.09 0.10 -0.04 2.03 1.96 2nupA1 MET 608 HG2 0.11 0.05 -0.01 -0.04 2.63 2.74 2nupA1 MET 608 HG3 0.09 -0.07 -0.11 -0.04 2.56 2.44 2nupA1 MET 608 HE3 0.08 -0.02 -0.14 -0.04 2.10 1.97 2nupA1 ARG 609 H -0.22 0.12 -0.62 -0.55 8.46 7.19 2nupA1 ARG 609 HA -0.17 0.24 1.08 -0.75 4.34 4.73 2nupA1 ARG 609 HB2 -0.17 0.05 0.12 -0.04 1.90 1.85 2nupA1 ARG 609 HB3 -0.13 -0.14 -0.02 -0.04 1.80 1.48 2nupA1 ARG 609 HG2 -0.14 -0.00 0.05 -0.04 1.67 1.53 2nupA1 ARG 609 HG3 -0.25 0.10 -0.12 -0.04 1.67 1.37 2nupA1 ARG 609 HD2 -0.95 0.02 -0.13 -0.04 3.22 2.12 2nupA1 ARG 609 HD3 -0.26 -0.12 -0.03 -0.04 3.22 2.77 2nupA1 GLN 610 H -0.25 0.21 0.09 -0.55 8.47 7.97 2nupA1 GLN 610 HA -0.19 0.07 0.40 -0.75 4.36 3.90 2nupA1 GLN 610 HB2 -0.35 0.08 0.10 -0.04 2.15 1.94 2nupA1 GLN 610 HB3 -0.32 -0.10 0.05 -0.04 2.02 1.62 2nupA1 GLN 610 HG2 -0.28 0.18 0.04 -0.04 2.40 2.30 2nupA1 GLN 610 HG3 -0.77 -0.10 -0.06 -0.04 2.39 1.42 2nupA1 GLN 610 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 2nupA1 GLN 610 HE22 0.07 0.05 -0.03 -0.04 7.69 7.74 2nupA1 ASP 611 H -0.19 -0.04 0.11 -0.55 8.40 7.73 2nupA1 ASP 611 HA -0.20 0.29 0.57 -0.75 4.63 4.54 2nupA1 ASP 611 HB2 -0.15 -0.14 0.10 -0.04 2.71 2.48 2nupA1 ASP 611 HB3 -0.16 0.25 0.04 -0.04 2.70 2.79 2nupA1 LEU 612 H -0.16 0.20 0.04 -0.55 8.37 7.91 2nupA1 LEU 612 HA -0.18 0.13 0.24 -0.75 4.35 3.78 2nupA1 LEU 612 HB2 -0.15 0.10 0.08 -0.04 1.64 1.63 2nupA1 LEU 612 HB3 -0.12 -0.07 0.13 -0.04 1.64 1.53 2nupA1 LEU 612 HG -0.16 0.00 -0.23 -0.04 1.64 1.21 2nupA1 LEU 612 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.56 2nupA1 LEU 612 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 2nupA1 THR 613 H -0.11 0.14 -0.06 -0.55 8.28 7.70 2nupA1 THR 613 HA -0.09 0.01 0.21 -0.75 4.39 3.77 2nupA1 THR 613 HB -0.04 0.03 0.01 -0.04 4.32 4.27 2nupA1 THR 613 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17 2nupA1 GLN 614 H -0.12 0.10 -0.17 -0.55 8.47 7.73 2nupA1 GLN 614 HA -0.09 -0.02 0.28 -0.75 4.36 3.77 2nupA1 GLN 614 HB2 -0.32 0.07 0.03 -0.04 2.15 1.89 2nupA1 GLN 614 HB3 -0.63 0.03 0.01 -0.04 2.02 1.39 2nupA1 GLN 614 HG2 -0.09 -0.07 0.04 -0.04 2.40 2.24 2nupA1 GLN 614 HG3 -0.06 0.08 0.02 -0.04 2.39 2.39 2nupA1 GLN 614 HE21 0.04 0.02 -0.05 -0.04 6.97 6.94 2nupA1 GLN 614 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2nupA1 SER 615 H -0.20 0.56 -0.30 -0.55 8.46 7.97 2nupA1 SER 615 HA -0.01 -0.02 0.40 -0.75 4.49 4.11 2nupA1 SER 615 HB2 -0.18 0.20 0.15 -0.04 3.95 4.07 2nupA1 SER 615 HB3 -0.01 -0.13 -0.05 -0.04 3.93 3.71 2nupA1 LEU 616 H -0.12 0.57 -0.05 -0.55 8.37 8.22 2nupA1 LEU 616 HA -0.16 -0.01 0.37 -0.75 4.35 3.80 2nupA1 LEU 616 HB2 -0.11 0.12 0.10 -0.04 1.64 1.71 2nupA1 LEU 616 HB3 -0.15 -0.03 -0.06 -0.04 1.64 1.36 2nupA1 LEU 616 HG -0.21 0.08 -0.10 -0.04 1.64 1.36 2nupA1 LEU 616 HD13 -0.16 -0.04 -0.06 -0.04 0.93 0.63 2nupA1 LEU 616 HD23 -0.68 -0.02 -0.05 -0.04 0.89 0.09 2nupA1 ILE 617 H -0.06 0.40 -0.15 -0.55 8.25 7.89 2nupA1 ILE 617 HA -0.00 0.11 0.21 -0.75 4.18 3.74 2nupA1 ILE 617 HB 0.01 0.13 0.09 -0.04 1.89 2.07 2nupA1 ILE 617 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 2nupA1 ILE 617 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.14 2nupA1 ILE 617 HG23 0.05 -0.08 -0.10 -0.04 0.93 0.76 2nupA1 ILE 617 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.78 2nupA1 MET 618 H -0.05 0.50 -0.35 -0.55 8.47 8.02 2nupA1 MET 618 HA 0.00 -0.18 0.47 -0.75 4.52 4.06 2nupA1 MET 618 HB2 0.07 0.24 0.21 -0.04 2.15 2.62 2nupA1 MET 618 HB3 0.34 -0.06 -0.02 -0.04 2.03 2.25 2nupA1 MET 618 HG2 -0.42 -0.16 -0.00 -0.04 2.63 2.01 2nupA1 MET 618 HG3 -0.35 0.11 -0.00 -0.04 2.56 2.27 2nupA1 MET 618 HE3 -0.91 0.00 -0.18 -0.04 2.10 0.97 2nupA1 ILE 619 H 0.00 0.52 0.02 -0.55 8.25 8.24 2nupA1 ILE 619 HA 0.10 -0.05 0.39 -0.75 4.18 3.87 2nupA1 ILE 619 HB -0.06 0.05 0.14 -0.04 1.89 1.98 2nupA1 ILE 619 HG12 -0.22 -0.06 0.04 -0.04 1.49 1.20 2nupA1 ILE 619 HG13 -0.37 0.06 0.06 -0.04 1.21 0.92 2nupA1 ILE 619 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.75 2nupA1 ILE 619 HD13 -0.18 -0.02 -0.06 -0.04 0.88 0.59 2nupA1 GLN 620 H -0.02 0.79 -0.26 -0.55 8.47 8.44 2nupA1 GLN 620 HA -0.25 0.17 0.84 -0.75 4.36 4.36 2nupA1 GLN 620 HB2 0.14 -0.06 -0.17 -0.04 2.15 2.02 2nupA1 GLN 620 HB3 0.11 -0.05 0.08 -0.04 2.02 2.12 2nupA1 GLN 620 HG2 -0.07 0.11 -0.11 -0.04 2.40 2.29 2nupA1 GLN 620 HG3 -0.55 0.03 0.01 -0.04 2.39 1.84 2nupA1 GLN 620 HE21 0.24 -0.10 -0.06 -0.04 6.97 7.00 2nupA1 GLN 620 HE22 0.29 0.05 -0.05 -0.04 7.69 7.93 2nupA1 PRO 621 HA -0.01 0.18 0.62 -0.51 4.44 4.72 2nupA1 PRO 621 HB2 -0.04 -0.10 -0.04 -0.04 2.28 2.06 2nupA1 PRO 621 HB3 -0.00 -0.02 -0.17 -0.04 2.02 1.79 2nupA1 PRO 621 HG2 -0.03 -0.08 0.07 -0.04 2.03 1.95 2nupA1 PRO 621 HG3 -0.01 0.05 0.21 -0.04 2.03 2.24 2nupA1 PRO 621 HD2 -0.14 0.05 0.13 -0.04 3.68 3.68 2nupA1 PRO 621 HD3 -0.06 0.34 -0.32 -0.04 3.65 3.57 2nupA1 ILE 622 H 0.02 0.26 0.32 -0.55 8.25 8.30 2nupA1 ILE 622 HA -0.04 0.10 0.65 -0.75 4.18 4.14 2nupA1 ILE 622 HB 0.09 -0.04 0.14 -0.04 1.89 2.05 2nupA1 ILE 622 HG12 0.01 -0.00 0.01 -0.04 1.49 1.46 2nupA1 ILE 622 HG13 0.02 0.10 0.06 -0.04 1.21 1.36 2nupA1 ILE 622 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2nupA1 ILE 622 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 2nupA1 LEU 623 H -0.15 0.20 0.17 -0.55 8.37 8.04 2nupA1 LEU 623 HA 0.06 0.32 1.06 -0.75 4.35 5.03 2nupA1 LEU 623 HB2 -0.01 0.04 -0.30 -0.04 1.64 1.33 2nupA1 LEU 623 HB3 -0.05 0.19 0.06 -0.04 1.64 1.81 2nupA1 LEU 623 HG 0.02 -0.02 -0.26 -0.04 1.64 1.34 2nupA1 LEU 623 HD13 0.03 0.01 -0.21 -0.04 0.93 0.71 2nupA1 LEU 623 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.72 2nupA1 TYR 624 H 0.26 0.69 0.36 -0.55 8.29 9.05 2nupA1 TYR 624 HA -0.02 0.18 1.03 -0.75 4.56 5.00 2nupA1 TYR 624 HB2 0.16 -0.02 0.10 -0.04 3.06 3.26 2nupA1 TYR 624 HB3 -0.19 0.04 -0.10 -0.04 2.98 2.69 2nupA1 TYR 624 HD2 -0.04 0.03 -0.24 -0.04 7.15 6.86 2nupA1 TYR 624 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.71 2nupA1 ALA 625 H -0.00 0.87 0.40 -0.55 8.40 9.12 2nupA1 ALA 625 HA 0.17 0.16 0.94 -0.75 4.34 4.86 2nupA1 ALA 625 HB3 0.04 -0.01 0.03 -0.04 1.41 1.44 2nupA1 TYR 626 H 0.28 0.32 0.23 -0.55 8.29 8.58 2nupA1 TYR 626 HA 0.04 0.22 0.92 -0.75 4.56 4.98 2nupA1 TYR 626 HB2 0.03 -0.03 0.24 -0.04 3.06 3.26 2nupA1 TYR 626 HB3 -0.01 -0.02 0.01 -0.04 2.98 2.92 2nupA1 TYR 626 HD2 0.02 0.18 -0.10 -0.04 7.15 7.21 2nupA1 TYR 626 HE2 0.02 0.01 -0.21 -0.04 6.85 6.62 2nupA1 SER 627 H 0.08 0.56 0.07 -0.55 8.46 8.62 2nupA1 SER 627 HA 0.11 0.07 0.68 -0.75 4.49 4.59 2nupA1 SER 627 HB2 0.21 -0.10 0.13 -0.04 3.95 4.15 2nupA1 SER 627 HB3 0.15 0.04 0.01 -0.04 3.93 4.10 2nupA1 PHE 628 H 0.43 0.14 0.12 -0.55 8.34 8.48 2nupA1 PHE 628 HA 0.08 0.06 0.32 -0.75 4.62 4.33 2nupA1 PHE 628 HB2 0.06 -0.03 0.08 -0.04 3.15 3.22 2nupA1 PHE 628 HB3 0.06 0.01 0.03 -0.04 3.06 3.13 2nupA1 PHE 628 HD2 0.10 0.00 0.07 -0.04 7.28 7.41 2nupA1 PHE 628 HE2 0.18 -0.03 -0.03 -0.04 7.38 7.45 2nupA1 PHE 628 HZ 0.35 -0.01 0.01 -0.04 7.32 7.63 2nupA1 SER 629 H 0.23 -0.01 -0.36 -0.55 8.46 7.77 2nupA1 SER 629 HA 0.10 0.03 0.45 -0.75 4.49 4.32 2nupA1 SER 629 HB2 0.07 0.03 0.12 -0.04 3.95 4.12 2nupA1 SER 629 HB3 0.09 -0.06 0.07 -0.04 3.93 3.99 2nupA1 GLY 630 H 0.07 0.39 0.22 -0.55 8.43 8.57 2nupA1 GLY 630 HA2 0.03 -0.06 0.40 -0.51 4.01 3.87 2nupA1 GLY 630 HA3 0.03 0.14 0.75 -0.51 4.01 4.42 2nupA1 PRO 631 HA -0.01 0.05 0.41 -0.51 4.44 4.38 2nupA1 PRO 631 HB2 -0.03 0.10 0.10 -0.04 2.28 2.42 2nupA1 PRO 631 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.05 2nupA1 PRO 631 HG2 -0.01 0.10 -0.03 -0.04 2.03 2.06 2nupA1 PRO 631 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.04 2nupA1 PRO 631 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2nupA1 PRO 631 HD3 0.01 0.06 0.18 -0.04 3.65 3.86 2nupA1 PRO 632 HA -0.41 0.30 0.59 -0.51 4.44 4.42 2nupA1 PRO 632 HB2 -0.20 -0.02 0.08 -0.04 2.28 2.10 2nupA1 PRO 632 HB3 -0.80 0.01 0.01 -0.04 2.02 1.20 2nupA1 PRO 632 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 2nupA1 PRO 632 HG3 -0.25 0.02 0.08 -0.04 2.03 1.84 2nupA1 PRO 632 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 2nupA1 PRO 632 HD3 -0.02 0.08 0.21 -0.04 3.65 3.88 2nupA1 GLU 633 H -0.13 0.47 0.39 -0.55 8.60 8.79 2nupA1 GLU 633 HA 0.02 0.17 0.88 -0.75 4.29 4.60 2nupA1 GLU 633 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.03 2nupA1 GLU 633 HB3 -0.02 0.02 0.02 -0.04 1.99 1.96 2nupA1 GLU 633 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 2nupA1 GLU 633 HG3 -0.03 0.39 -0.48 -0.04 2.34 2.18 2nupA1 PRO 634 HA -0.50 0.23 0.75 -0.51 4.44 4.41 2nupA1 PRO 634 HB2 -0.20 -0.03 0.08 -0.04 2.28 2.09 2nupA1 PRO 634 HB3 -0.56 0.03 0.07 -0.04 2.02 1.52 2nupA1 PRO 634 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 2nupA1 PRO 634 HG3 -0.31 0.04 0.02 -0.04 2.03 1.73 2nupA1 PRO 634 HD2 -0.05 0.08 0.24 -0.04 3.68 3.91 2nupA1 PRO 634 HD3 0.04 0.20 0.23 -0.04 3.65 4.08 2nupA1 VAL 635 H -0.15 0.73 0.41 -0.55 8.24 8.68 2nupA1 VAL 635 HA -0.05 0.15 1.03 -0.75 4.13 4.50 2nupA1 VAL 635 HB -0.02 -0.10 0.06 -0.04 2.12 2.02 2nupA1 VAL 635 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.73 2nupA1 VAL 635 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.80 2nupA1 LEU 636 H -0.02 0.06 0.11 -0.55 8.37 7.98 2nupA1 LEU 636 HA -0.01 0.09 0.31 -0.75 4.35 3.99 2nupA1 LEU 636 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.62 2nupA1 LEU 636 HB3 0.01 -0.04 -0.14 -0.04 1.64 1.43 2nupA1 LEU 636 HG 0.01 0.04 -0.00 -0.04 1.64 1.64 2nupA1 LEU 636 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 2nupA1 LEU 636 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2nupA1 LEU 637 H 0.04 0.17 0.06 -0.55 8.37 8.09 2nupA1 LEU 637 HA 0.01 0.16 0.53 -0.75 4.35 4.29 2nupA1 LEU 637 HB2 0.07 -0.06 0.16 -0.04 1.64 1.77 2nupA1 LEU 637 HB3 0.08 0.05 0.17 -0.04 1.64 1.90 2nupA1 LEU 637 HG -0.04 0.09 -0.03 -0.04 1.64 1.61 2nupA1 LEU 637 HD13 -0.22 0.07 0.01 -0.04 0.93 0.75 2nupA1 LEU 637 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 2nupA1 ASP 638 H 0.01 0.60 -0.31 -0.55 8.40 8.16 2nupA1 ASP 638 HA 0.04 0.02 0.88 -0.75 4.63 4.81 2nupA1 ASP 638 HB2 0.02 0.05 -0.26 -0.04 2.71 2.47 2nupA1 ASP 638 HB3 0.01 -0.06 -0.12 -0.04 2.70 2.49 2nupA1 SER 639 H 0.02 0.19 0.16 -0.55 8.46 8.29 2nupA1 SER 639 HA -0.01 0.13 0.38 -0.75 4.49 4.24 2nupA1 SER 639 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 2nupA1 SER 639 HB3 0.00 0.06 0.04 -0.04 3.93 4.00 2nupA1 SER 640 H 0.01 0.03 -0.25 -0.55 8.46 7.70 2nupA1 SER 640 HA 0.01 0.06 0.24 -0.75 4.49 4.05 2nupA1 SER 640 HB2 0.01 0.06 -0.01 -0.04 3.95 3.96 2nupA1 SER 640 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 2nupA1 SER 641 H 0.00 0.51 -0.73 -0.55 8.46 7.69 2nupA1 SER 641 HA 0.01 0.09 0.59 -0.75 4.49 4.43 2nupA1 SER 641 HB2 -0.00 0.16 0.04 -0.04 3.95 4.11 2nupA1 SER 641 HB3 0.01 -0.03 0.02 -0.04 3.93 3.88 2nupA1 ILE 642 H -0.01 0.78 -0.10 -0.55 8.25 8.37 2nupA1 ILE 642 HA -0.00 0.10 0.58 -0.75 4.18 4.10 2nupA1 ILE 642 HB -0.03 0.02 0.21 -0.04 1.89 2.05 2nupA1 ILE 642 HG12 -0.17 0.01 -0.10 -0.04 1.49 1.19 2nupA1 ILE 642 HG13 -0.06 0.08 0.05 -0.04 1.21 1.24 2nupA1 ILE 642 HG23 -0.15 -0.03 -0.09 -0.04 0.93 0.62 2nupA1 ILE 642 HD13 -0.12 -0.03 -0.06 -0.04 0.88 0.64 2nupA1 LEU 643 H 0.08 0.37 0.03 -0.55 8.37 8.30 2nupA1 LEU 643 HA 0.05 0.11 0.58 -0.75 4.35 4.34 2nupA1 LEU 643 HB2 0.09 0.05 -0.03 -0.04 1.64 1.70 2nupA1 LEU 643 HB3 0.07 -0.18 -0.04 -0.04 1.64 1.46 2nupA1 LEU 643 HG 0.05 0.15 -0.12 -0.04 1.64 1.67 2nupA1 LEU 643 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2nupA1 LEU 643 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 2nupA1 ALA 644 H 0.05 0.18 0.17 -0.55 8.40 8.25 2nupA1 ALA 644 HA 0.08 0.00 0.59 -0.75 4.34 4.26 2nupA1 ALA 644 HB3 0.01 -0.01 0.12 -0.04 1.41 1.50 2nupA1 ASP 645 H 0.08 0.11 -0.10 -0.55 8.40 7.95 2nupA1 ASP 645 HA 0.14 0.12 0.82 -0.75 4.63 4.96 2nupA1 ASP 645 HB2 0.14 0.03 0.19 -0.04 2.71 3.03 2nupA1 ASP 645 HB3 0.08 -0.03 0.06 -0.04 2.70 2.76 2nupA1 ARG 646 H 0.15 0.31 -0.55 -0.55 8.46 7.81 2nupA1 ARG 646 HA 0.17 0.27 0.76 -0.75 4.34 4.78 2nupA1 ARG 646 HB2 0.12 -0.18 -0.35 -0.04 1.90 1.45 2nupA1 ARG 646 HB3 0.14 0.03 -0.10 -0.04 1.80 1.83 2nupA1 ARG 646 HG2 0.14 -0.08 -0.12 -0.04 1.67 1.57 2nupA1 ARG 646 HG3 0.14 0.07 -0.24 -0.04 1.67 1.59 2nupA1 ARG 646 HD2 0.08 0.08 -0.16 -0.04 3.22 3.17 2nupA1 ARG 646 HD3 0.09 -0.05 -0.12 -0.04 3.22 3.09 2nupA1 ILE 647 H 0.18 0.78 0.38 -0.55 8.25 9.03 2nupA1 ILE 647 HA 0.09 0.32 1.17 -0.75 4.18 5.01 2nupA1 ILE 647 HB 0.07 -0.02 0.20 -0.04 1.89 2.09 2nupA1 ILE 647 HG12 0.38 0.01 0.02 -0.04 1.49 1.86 2nupA1 ILE 647 HG13 0.15 -0.11 -0.10 -0.04 1.21 1.12 2nupA1 ILE 647 HG23 -0.22 0.04 -0.11 -0.04 0.93 0.61 2nupA1 ILE 647 HD13 0.07 0.01 -0.13 -0.04 0.88 0.80 2nupA1 LEU 648 H 0.14 0.33 0.34 -0.55 8.37 8.63 2nupA1 LEU 648 HA 0.23 0.44 1.12 -0.75 4.35 5.39 2nupA1 LEU 648 HB2 0.15 -0.15 0.08 -0.04 1.64 1.67 2nupA1 LEU 648 HB3 0.09 0.05 -0.06 -0.04 1.64 1.68 2nupA1 LEU 648 HG 0.15 -0.07 -0.12 -0.04 1.64 1.57 2nupA1 LEU 648 HD13 -0.03 0.00 -0.17 -0.04 0.93 0.69 2nupA1 LEU 648 HD23 0.10 0.04 -0.13 -0.04 0.89 0.86 2nupA1 LEU 649 H 0.24 0.59 0.34 -0.55 8.37 8.99 2nupA1 LEU 649 HA 0.04 0.30 1.00 -0.75 4.35 4.94 2nupA1 LEU 649 HB2 0.10 -0.02 -0.05 -0.04 1.64 1.63 2nupA1 LEU 649 HB3 0.39 -0.08 0.16 -0.04 1.64 2.07 2nupA1 LEU 649 HG 0.13 -0.05 -0.14 -0.04 1.64 1.54 2nupA1 LEU 649 HD13 0.06 0.02 -0.40 -0.04 0.93 0.57 2nupA1 LEU 649 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2nupA1 MET 650 H 0.03 0.76 0.28 -0.55 8.47 8.99 2nupA1 MET 650 HA 0.07 0.33 1.17 -0.75 4.52 5.35 2nupA1 MET 650 HB2 0.02 -0.05 -0.06 -0.04 2.15 2.02 2nupA1 MET 650 HB3 0.01 -0.09 0.07 -0.04 2.03 1.98 2nupA1 MET 650 HG2 0.01 -0.05 -0.41 -0.04 2.63 2.14 2nupA1 MET 650 HG3 0.01 0.18 -0.18 -0.04 2.56 2.54 2nupA1 MET 650 HE3 0.04 0.03 -0.25 -0.04 2.10 1.88 2nupA1 ASP 651 H 0.07 0.61 0.19 -0.55 8.40 8.73 2nupA1 ASP 651 HA 0.01 0.22 0.98 -0.75 4.63 5.09 2nupA1 ASP 651 HB2 0.07 -0.03 -0.06 -0.04 2.71 2.64 2nupA1 ASP 651 HB3 0.08 -0.08 0.17 -0.04 2.70 2.84 2nupA1 THR 652 H -0.00 0.77 0.25 -0.55 8.28 8.74 2nupA1 THR 652 HA 0.01 0.24 0.72 -0.75 4.39 4.60 2nupA1 THR 652 HB 0.03 0.08 0.27 -0.04 4.32 4.66 2nupA1 THR 652 HG23 0.12 -0.08 -0.03 -0.04 1.22 1.19 2nupA1 PHE 653 H 0.02 0.29 -0.14 -0.55 8.34 7.96 2nupA1 PHE 653 HA -0.17 0.03 0.18 -0.75 4.62 3.90 2nupA1 PHE 653 HB2 -0.27 0.04 -0.01 -0.04 3.15 2.87 2nupA1 PHE 653 HB3 -0.81 -0.05 -0.00 -0.04 3.06 2.17 2nupA1 PHE 653 HD2 -0.76 -0.04 -0.11 -0.04 7.28 6.32 2nupA1 PHE 653 HE2 -0.14 -0.02 -0.05 -0.04 7.38 7.12 2nupA1 PHE 653 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.18 2nupA1 PHE 654 H -0.18 -0.04 -0.57 -0.55 8.34 7.00 2nupA1 PHE 654 HA -0.14 0.19 0.50 -0.75 4.62 4.42 2nupA1 PHE 654 HB2 0.08 -0.03 -0.03 -0.04 3.15 3.13 2nupA1 PHE 654 HB3 0.24 -0.04 0.05 -0.04 3.06 3.27 2nupA1 PHE 654 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.23 2nupA1 PHE 654 HE2 0.11 0.03 -0.04 -0.04 7.38 7.44 2nupA1 PHE 654 HZ 0.42 0.12 0.00 -0.04 7.32 7.82 2nupA1 GLN 655 H 0.01 0.59 -0.03 -0.55 8.47 8.50 2nupA1 GLN 655 HA -0.04 0.12 0.66 -0.75 4.36 4.34 2nupA1 GLN 655 HB2 -0.13 0.09 -0.02 -0.04 2.15 2.04 2nupA1 GLN 655 HB3 -0.01 -0.02 -0.19 -0.04 2.02 1.75 2nupA1 GLN 655 HG2 0.05 -0.07 -0.05 -0.04 2.40 2.29 2nupA1 GLN 655 HG3 -0.04 -0.01 -0.14 -0.04 2.39 2.16 2nupA1 GLN 655 HE21 0.40 -0.06 -0.07 -0.04 6.97 7.21 2nupA1 GLN 655 HE22 0.13 0.04 -0.06 -0.04 7.69 7.75 2nupA1 ILE 656 H -0.05 0.54 0.09 -0.55 8.25 8.28 2nupA1 ILE 656 HA -0.03 0.23 1.00 -0.75 4.18 4.63 2nupA1 ILE 656 HB 0.09 -0.01 0.05 -0.04 1.89 1.98 2nupA1 ILE 656 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 2nupA1 ILE 656 HG13 -0.05 0.05 -0.30 -0.04 1.21 0.87 2nupA1 ILE 656 HG23 0.06 -0.03 -0.20 -0.04 0.93 0.72 2nupA1 ILE 656 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 2nupA1 LEU 657 H -0.05 0.73 0.29 -0.55 8.37 8.79 2nupA1 LEU 657 HA -0.28 0.21 1.09 -0.75 4.35 4.62 2nupA1 LEU 657 HB2 -0.11 0.03 -0.21 -0.04 1.64 1.31 2nupA1 LEU 657 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 2nupA1 LEU 657 HG -0.11 -0.01 -0.13 -0.04 1.64 1.35 2nupA1 LEU 657 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 2nupA1 LEU 657 HD23 0.04 -0.02 -0.48 -0.04 0.89 0.39 2nupA1 ILE 658 H -0.25 0.60 0.34 -0.55 8.25 8.39 2nupA1 ILE 658 HA -0.10 0.39 1.16 -0.75 4.18 4.88 2nupA1 ILE 658 HB -0.21 -0.02 0.22 -0.04 1.89 1.84 2nupA1 ILE 658 HG12 -0.11 0.04 -0.07 -0.04 1.49 1.31 2nupA1 ILE 658 HG13 -0.11 -0.04 -0.32 -0.04 1.21 0.70 2nupA1 ILE 658 HG23 -0.36 0.00 -0.13 -0.04 0.93 0.41 2nupA1 ILE 658 HD13 0.06 0.01 -0.23 -0.04 0.88 0.68 2nupA1 TYR 659 H -0.02 0.72 0.34 -0.55 8.29 8.77 2nupA1 TYR 659 HA -0.14 0.19 0.88 -0.75 4.56 4.73 2nupA1 TYR 659 HB2 -0.03 0.02 -0.16 -0.04 3.06 2.84 2nupA1 TYR 659 HB3 -0.03 -0.05 0.08 -0.04 2.98 2.94 2nupA1 TYR 659 HD2 0.03 0.03 -0.20 -0.04 7.15 6.97 2nupA1 TYR 659 HE2 0.07 0.00 -0.21 -0.04 6.85 6.68 2nupA1 HIS 660 H -0.60 0.20 0.22 -0.55 8.41 7.68 2nupA1 HIS 660 HA -0.10 0.20 0.99 -0.75 4.63 4.97 2nupA1 HIS 660 HB2 -0.17 -0.05 0.19 -0.04 3.26 3.20 2nupA1 HIS 660 HB3 -0.08 0.04 -0.19 -0.04 3.20 2.93 2nupA1 HIS 660 HD2 -0.08 0.05 -0.05 -0.04 6.97 6.84 2nupA1 HIS 660 HE1 -0.12 0.06 -0.02 -0.04 7.75 7.62 2nupA1 GLY 661 H 0.06 0.51 0.19 -0.55 8.43 8.64 2nupA1 GLY 661 HA2 0.08 -0.07 0.45 -0.51 4.01 3.95 2nupA1 GLY 661 HA3 0.12 0.16 0.55 -0.51 4.01 4.33 2nupA1 GLU 662 H 0.00 0.09 0.24 -0.55 8.60 8.38 2nupA1 GLU 662 HA 0.15 0.11 0.41 -0.75 4.29 4.20 2nupA1 GLU 662 HB2 -0.22 -0.02 0.20 -0.04 2.09 2.01 2nupA1 GLU 662 HB3 -0.01 -0.07 0.12 -0.04 1.99 1.99 2nupA1 GLU 662 HG2 0.10 0.04 -0.06 -0.04 2.34 2.39 2nupA1 GLU 662 HG3 0.36 0.04 0.06 -0.04 2.34 2.76 2nupA1 THR 663 H 0.05 -0.01 -0.21 -0.55 8.28 7.56 2nupA1 THR 663 HA 0.05 0.03 0.39 -0.75 4.39 4.10 2nupA1 THR 663 HB 0.08 0.15 -0.09 -0.04 4.32 4.42 2nupA1 THR 663 HG23 0.06 0.00 -0.12 -0.04 1.22 1.12 2nupA1 ILE 664 H 0.12 0.31 0.09 -0.55 8.25 8.22 2nupA1 ILE 664 HA 0.24 0.00 0.36 -0.75 4.18 4.03 2nupA1 ILE 664 HB 0.16 0.03 -0.01 -0.04 1.89 2.03 2nupA1 ILE 664 HG12 0.32 -0.03 0.00 -0.04 1.49 1.75 2nupA1 ILE 664 HG13 0.19 -0.01 0.14 -0.04 1.21 1.49 2nupA1 ILE 664 HG23 0.14 0.01 0.03 -0.04 0.93 1.06 2nupA1 ILE 664 HD13 0.21 0.03 -0.33 -0.04 0.88 0.75 2nupA1 ALA 665 H 0.07 0.35 -0.93 -0.55 8.40 7.34 2nupA1 ALA 665 HA -0.01 -0.01 0.27 -0.75 4.34 3.84 2nupA1 ALA 665 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2nupA1 GLN 666 H 0.08 0.28 -0.59 -0.55 8.47 7.69 2nupA1 GLN 666 HA 0.03 0.00 0.13 -0.75 4.36 3.77 2nupA1 GLN 666 HB2 0.15 -0.00 0.03 -0.04 2.15 2.29 2nupA1 GLN 666 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 2nupA1 GLN 666 HG2 0.02 -0.00 0.09 -0.04 2.40 2.47 2nupA1 GLN 666 HG3 0.11 0.09 0.04 -0.04 2.39 2.60 2nupA1 GLN 666 HE21 -0.17 -0.08 -0.02 -0.04 6.97 6.67 2nupA1 GLN 666 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 2nupA1 GLU 679 HA -0.10 0.01 0.19 -0.75 4.29 3.64 2nupA1 GLU 679 HB2 0.05 -0.02 0.02 -0.04 2.09 2.10 2nupA1 GLU 679 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 2nupA1 GLU 679 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 2nupA1 GLU 679 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2nupA1 ASN 680 H 0.12 0.22 0.13 -0.55 8.53 8.44 2nupA1 ASN 680 HA 0.26 0.13 0.49 -0.75 4.76 4.89 2nupA1 ASN 680 HB2 0.30 0.04 0.04 -0.04 2.88 3.22 2nupA1 ASN 680 HB3 0.19 0.05 0.13 -0.04 2.79 3.12 2nupA1 ASN 680 HD21 0.24 0.02 0.05 -0.04 7.03 7.30 2nupA1 ASN 680 HD22 0.50 0.03 -0.00 -0.04 7.74 8.23 2nupA1 PHE 681 H 0.32 0.16 0.07 -0.55 8.34 8.34 2nupA1 PHE 681 HA 0.04 0.05 0.31 -0.75 4.62 4.27 2nupA1 PHE 681 HB2 0.15 -0.01 0.17 -0.04 3.15 3.43 2nupA1 PHE 681 HB3 0.05 0.03 -0.18 -0.04 3.06 2.91 2nupA1 PHE 681 HD2 0.16 -0.03 0.39 -0.04 7.28 7.76 2nupA1 PHE 681 HE2 0.07 0.04 0.04 -0.04 7.38 7.48 2nupA1 PHE 681 HZ 0.00 0.16 0.05 -0.04 7.32 7.49 2nupA1 ARG 682 H 0.03 0.06 -0.76 -0.55 8.46 7.23 2nupA1 ARG 682 HA -0.19 0.07 0.33 -0.75 4.34 3.79 2nupA1 ARG 682 HB2 -0.18 0.13 -0.00 -0.04 1.90 1.81 2nupA1 ARG 682 HB3 -0.15 0.03 -0.10 -0.04 1.80 1.54 2nupA1 ARG 682 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.55 2nupA1 ARG 682 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 2nupA1 ARG 682 HD2 -0.06 0.02 0.00 -0.04 3.22 3.14 2nupA1 ARG 682 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.08 2nupA1 HIS 683 H -0.18 0.50 -0.01 -0.55 8.41 8.18 2nupA1 HIS 683 HA -0.04 0.01 0.29 -0.75 4.63 4.13 2nupA1 HIS 683 HB2 -0.03 0.11 0.15 -0.04 3.26 3.44 2nupA1 HIS 683 HB3 -0.02 -0.03 -0.01 -0.04 3.20 3.10 2nupA1 HIS 683 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2nupA1 HIS 683 HE1 0.02 -0.06 -0.04 -0.04 7.75 7.62 2nupA1 LEU 684 H -0.08 0.27 -0.70 -0.55 8.37 7.32 2nupA1 LEU 684 HA -0.06 0.06 0.46 -0.75 4.35 4.06 2nupA1 LEU 684 HB2 -0.39 -0.05 -0.04 -0.04 1.64 1.12 2nupA1 LEU 684 HB3 -0.30 0.17 0.12 -0.04 1.64 1.59 2nupA1 LEU 684 HG -0.15 0.05 -0.29 -0.04 1.64 1.21 2nupA1 LEU 684 HD13 -0.04 0.03 -0.24 -0.04 0.93 0.64 2nupA1 LEU 684 HD23 -0.31 -0.03 -0.03 -0.04 0.89 0.48 2nupA1 LEU 685 H -0.35 0.60 0.15 -0.55 8.37 8.22 2nupA1 LEU 685 HA -0.18 -0.01 0.33 -0.75 4.35 3.74 2nupA1 LEU 685 HB2 -0.41 0.06 0.15 -0.04 1.64 1.39 2nupA1 LEU 685 HB3 -0.25 -0.03 -0.03 -0.04 1.64 1.29 2nupA1 LEU 685 HG -0.96 -0.01 0.06 -0.04 1.64 0.69 2nupA1 LEU 685 HD13 -0.41 -0.00 -0.03 -0.04 0.93 0.44 2nupA1 LEU 685 HD23 -0.42 0.01 0.04 -0.04 0.89 0.47 2nupA1 GLN 686 H -0.11 0.49 -0.69 -0.55 8.47 7.61 2nupA1 GLN 686 HA -0.07 0.15 1.06 -0.75 4.36 4.74 2nupA1 GLN 686 HB2 -0.07 -0.03 -0.11 -0.04 2.15 1.90 2nupA1 GLN 686 HB3 -0.04 0.05 -0.10 -0.04 2.02 1.89 2nupA1 GLN 686 HG2 -0.04 -0.07 0.07 -0.04 2.40 2.32 2nupA1 GLN 686 HG3 -0.05 -0.00 0.03 -0.04 2.39 2.33 2nupA1 GLN 686 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.83 2nupA1 GLN 686 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.56 2nupA1 ALA 687 H -0.09 0.72 -0.03 -0.55 8.40 8.45 2nupA1 ALA 687 HA 0.02 -0.01 0.50 -0.75 4.34 4.10 2nupA1 ALA 687 HB3 0.11 0.05 0.20 -0.04 1.41 1.73 2nupA1 PRO 688 HA -0.42 0.06 0.42 -0.51 4.44 3.99 2nupA1 PRO 688 HB2 -0.30 0.03 -0.12 -0.04 2.28 1.85 2nupA1 PRO 688 HB3 -1.07 0.05 -0.09 -0.04 2.02 0.87 2nupA1 PRO 688 HG2 -0.19 0.01 -0.03 -0.04 2.03 1.77 2nupA1 PRO 688 HG3 -0.31 0.04 -0.06 -0.04 2.03 1.67 2nupA1 PRO 688 HD2 -0.23 0.19 -0.14 -0.04 3.68 3.46 2nupA1 PRO 688 HD3 -0.66 0.10 0.07 -0.04 3.65 3.12 2nupA1 VAL 689 H -0.12 0.21 -0.35 -0.55 8.24 7.43 2nupA1 VAL 689 HA 0.02 0.02 0.30 -0.75 4.13 3.72 2nupA1 VAL 689 HB -0.04 0.07 0.09 -0.04 2.12 2.20 2nupA1 VAL 689 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 2nupA1 VAL 689 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 2nupA1 ASP 690 H -0.05 0.48 -0.41 -0.55 8.40 7.87 2nupA1 ASP 690 HA -0.02 0.02 0.46 -0.75 4.63 4.33 2nupA1 ASP 690 HB2 -0.01 0.17 0.21 -0.04 2.71 3.05 2nupA1 ASP 690 HB3 -0.00 -0.05 -0.02 -0.04 2.70 2.59 2nupA1 ASP 691 H -0.01 0.45 -0.00 -0.55 8.40 8.29 2nupA1 ASP 691 HA -0.02 -0.01 0.34 -0.75 4.63 4.19 2nupA1 ASP 691 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 2nupA1 ASP 691 HB3 -0.06 -0.03 -0.04 -0.04 2.70 2.53 2nupA1 ALA 692 H -0.02 0.59 -0.35 -0.55 8.40 8.08 2nupA1 ALA 692 HA 0.01 -0.04 0.25 -0.75 4.34 3.81 2nupA1 ALA 692 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 2nupA1 GLN 693 H -0.05 0.43 -0.15 -0.55 8.47 8.15 2nupA1 GLN 693 HA -0.12 0.01 0.28 -0.75 4.36 3.78 2nupA1 GLN 693 HB2 -0.00 0.12 0.13 -0.04 2.15 2.35 2nupA1 GLN 693 HB3 0.05 -0.04 -0.04 -0.04 2.02 1.95 2nupA1 GLN 693 HG2 -0.08 0.37 0.19 -0.04 2.40 2.84 2nupA1 GLN 693 HG3 -0.04 -0.09 0.04 -0.04 2.39 2.26 2nupA1 GLN 693 HE21 -0.28 -0.06 -0.01 -0.04 6.97 6.58 2nupA1 GLN 693 HE22 -0.23 0.06 0.03 -0.04 7.69 7.50 2nupA1 GLU 694 H 0.00 0.29 -0.29 -0.55 8.60 8.06 2nupA1 GLU 694 HA 0.05 -0.02 0.28 -0.75 4.29 3.86 2nupA1 GLU 694 HB2 -0.01 0.25 0.17 -0.04 2.09 2.46 2nupA1 GLU 694 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 2nupA1 GLU 694 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2nupA1 GLU 694 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2nupA1 ILE 695 H -0.01 0.34 -0.01 -0.55 8.25 8.02 2nupA1 ILE 695 HA 0.00 -0.03 0.51 -0.75 4.18 3.91 2nupA1 ILE 695 HB -0.01 -0.05 0.08 -0.04 1.89 1.88 2nupA1 ILE 695 HG12 -0.04 0.05 -0.14 -0.04 1.49 1.32 2nupA1 ILE 695 HG13 0.00 -0.06 0.08 -0.04 1.21 1.19 2nupA1 ILE 695 HG23 -0.02 0.06 -0.02 -0.04 0.93 0.91 2nupA1 ILE 695 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 2nupA1 LEU 696 H -0.06 0.72 -0.22 -0.55 8.37 8.26 2nupA1 LEU 696 HA -0.13 0.02 0.32 -0.75 4.35 3.80 2nupA1 LEU 696 HB2 -0.09 -0.09 -0.06 -0.04 1.64 1.36 2nupA1 LEU 696 HB3 -0.21 0.07 -0.01 -0.04 1.64 1.45 2nupA1 LEU 696 HG -0.37 -0.01 0.11 -0.04 1.64 1.33 2nupA1 LEU 696 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 2nupA1 LEU 696 HD23 -0.23 -0.06 -0.09 -0.04 0.89 0.48 2nupA1 HIS 697 H -0.00 0.41 -0.76 -0.55 8.41 7.51 2nupA1 HIS 697 HA -0.03 0.07 0.54 -0.75 4.63 4.47 2nupA1 HIS 697 HB2 -0.02 0.16 -0.07 -0.04 3.26 3.29 2nupA1 HIS 697 HB3 -0.01 -0.08 -0.07 -0.04 3.20 2.99 2nupA1 HIS 697 HD2 -0.04 0.03 -0.21 -0.04 6.97 6.70 2nupA1 HIS 697 HE1 -0.03 -0.13 0.01 -0.04 7.75 7.56 2nupA1 SER 698 H 0.07 0.20 0.18 -0.55 8.46 8.36 2nupA1 SER 698 HA 0.05 0.02 0.40 -0.75 4.49 4.21 2nupA1 SER 698 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 2nupA1 SER 698 HB3 0.03 -0.00 0.15 -0.04 3.93 4.07 2nupA1 ARG 699 H 0.00 0.15 -0.01 -0.55 8.46 8.05 2nupA1 ARG 699 HA 0.06 -0.12 0.29 -0.75 4.34 3.82 2nupA1 ARG 699 HB2 -0.09 -0.09 0.06 -0.04 1.90 1.74 2nupA1 ARG 699 HB3 -0.14 0.05 -0.07 -0.04 1.80 1.60 2nupA1 ARG 699 HG2 -0.40 0.29 -0.42 -0.04 1.67 1.10 2nupA1 ARG 699 HG3 -0.30 -0.15 -0.07 -0.04 1.67 1.11 2nupA1 ARG 699 HD2 -0.44 -0.03 -0.05 -0.04 3.22 2.66 2nupA1 ARG 699 HD3 -1.49 0.20 0.01 -0.04 3.22 1.91 2nupA1 PHE 700 H 0.19 -0.02 0.08 -0.55 8.34 8.04 2nupA1 PHE 700 HA -0.04 0.16 0.38 -0.75 4.62 4.36 2nupA1 PHE 700 HB2 -0.06 0.01 0.09 -0.04 3.15 3.14 2nupA1 PHE 700 HB3 0.01 -0.05 0.17 -0.04 3.06 3.15 2nupA1 PHE 700 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 2nupA1 PHE 700 HE2 -0.09 0.05 -0.04 -0.04 7.38 7.26 2nupA1 PHE 700 HZ -0.12 -0.09 -0.11 -0.04 7.32 6.95 2nupA1 PRO 701 HA -0.73 -0.04 0.41 -0.51 4.44 3.57 2nupA1 PRO 701 HB2 -0.31 0.03 0.01 -0.04 2.28 1.98 2nupA1 PRO 701 HB3 -0.28 -0.02 0.08 -0.04 2.02 1.76 2nupA1 PRO 701 HG2 -0.55 0.02 0.04 -0.04 2.03 1.49 2nupA1 PRO 701 HG3 -0.35 0.03 0.06 -0.04 2.03 1.72 2nupA1 PRO 701 HD2 -0.15 0.07 0.00 -0.04 3.68 3.56 2nupA1 PRO 701 HD3 0.20 0.05 0.14 -0.04 3.65 4.00 2nupA1 MET 702 H -0.21 -0.00 0.26 -0.55 8.47 7.97 2nupA1 MET 702 HA -0.15 0.17 0.24 -0.75 4.52 4.03 2nupA1 MET 702 HB2 -0.07 0.06 0.10 -0.04 2.15 2.20 2nupA1 MET 702 HB3 -0.07 -0.18 0.12 -0.04 2.03 1.86 2nupA1 MET 702 HG2 -0.08 -0.02 -0.14 -0.04 2.63 2.34 2nupA1 MET 702 HG3 -0.13 0.12 -0.02 -0.04 2.56 2.48 2nupA1 MET 702 HE3 -0.04 -0.05 -0.17 -0.04 2.10 1.80 2nupA1 PRO 703 HA -0.08 0.17 0.49 -0.51 4.44 4.51 2nupA1 PRO 703 HB2 -0.10 -0.18 -0.35 -0.04 2.28 1.61 2nupA1 PRO 703 HB3 -0.26 0.35 -0.10 -0.04 2.02 1.97 2nupA1 PRO 703 HG2 -0.09 -0.11 -0.09 -0.04 2.03 1.70 2nupA1 PRO 703 HG3 -0.15 -0.01 -0.12 -0.04 2.03 1.71 2nupA1 PRO 703 HD2 -0.15 0.04 0.08 -0.04 3.68 3.61 2nupA1 PRO 703 HD3 -0.24 0.22 0.04 -0.04 3.65 3.64 2nupA1 ARG 704 H -0.01 0.47 0.34 -0.55 8.46 8.71 2nupA1 ARG 704 HA -0.01 -0.02 0.56 -0.75 4.34 4.12 2nupA1 ARG 704 HB2 -0.03 0.05 0.19 -0.04 1.90 2.08 2nupA1 ARG 704 HB3 -0.08 -0.04 0.14 -0.04 1.80 1.79 2nupA1 ARG 704 HG2 -0.07 0.13 -0.02 -0.04 1.67 1.66 2nupA1 ARG 704 HG3 -0.03 -0.08 0.11 -0.04 1.67 1.64 2nupA1 ARG 704 HD2 -0.06 -0.08 0.03 -0.04 3.22 3.07 2nupA1 ARG 704 HD3 -0.05 -0.00 0.04 -0.04 3.22 3.17 2nupA1 TYR 705 H 0.08 0.04 0.22 -0.55 8.29 8.09 2nupA1 TYR 705 HA -0.08 0.32 0.86 -0.75 4.56 4.90 2nupA1 TYR 705 HB2 -0.08 0.11 0.06 -0.04 3.06 3.11 2nupA1 TYR 705 HB3 -0.06 -0.11 0.10 -0.04 2.98 2.87 2nupA1 TYR 705 HD2 -0.06 -0.01 -0.11 -0.04 7.15 6.93 2nupA1 TYR 705 HE2 -0.05 -0.04 -0.11 -0.04 6.85 6.61 2nupA1 ILE 706 H -0.96 0.48 0.33 -0.55 8.25 7.55 2nupA1 ILE 706 HA -0.23 0.07 0.78 -0.75 4.18 4.04 2nupA1 ILE 706 HB -0.28 0.03 -0.05 -0.04 1.89 1.55 2nupA1 ILE 706 HG12 -0.18 -0.03 0.03 -0.04 1.49 1.27 2nupA1 ILE 706 HG13 -0.23 0.13 -0.73 -0.04 1.21 0.35 2nupA1 ILE 706 HG23 -0.12 -0.03 -0.27 -0.04 0.93 0.47 2nupA1 ILE 706 HD13 -0.52 -0.02 -0.12 -0.04 0.88 0.18 2nupA1 ASP 707 H -0.13 0.22 0.12 -0.55 8.40 8.06 2nupA1 ASP 707 HA -0.17 0.22 0.98 -0.75 4.63 4.92 2nupA1 ASP 707 HB2 0.03 0.01 -0.03 -0.04 2.71 2.68 2nupA1 ASP 707 HB3 0.02 -0.04 0.19 -0.04 2.70 2.83 2nupA1 THR 708 H -0.06 0.61 0.24 -0.55 8.28 8.52 2nupA1 THR 708 HA 0.02 0.16 0.81 -0.75 4.39 4.62 2nupA1 THR 708 HB 0.04 0.00 -0.21 -0.04 4.32 4.12 2nupA1 THR 708 HG23 0.13 0.03 -0.32 -0.04 1.22 1.02 2nupA1 GLU 709 H 0.02 0.18 0.21 -0.55 8.60 8.46 2nupA1 GLU 709 HA -0.57 -0.15 0.54 -0.75 4.29 3.36 2nupA1 GLU 709 HB2 -0.09 0.28 0.21 -0.04 2.09 2.44 2nupA1 GLU 709 HB3 0.01 0.15 0.01 -0.04 1.99 2.12 2nupA1 GLU 709 HG2 -0.01 -0.21 -0.09 -0.04 2.34 1.99 2nupA1 GLU 709 HG3 -0.00 0.11 -0.07 -0.04 2.34 2.34 2nupA1 HIS 710 H -0.33 0.44 0.13 -0.55 8.41 8.11 2nupA1 HIS 710 HA 0.24 -0.01 0.39 -0.75 4.63 4.49 2nupA1 HIS 710 HB2 0.14 -0.08 0.21 -0.04 3.26 3.49 2nupA1 HIS 710 HB3 0.01 0.07 0.19 -0.04 3.20 3.43 2nupA1 HIS 710 HD2 0.18 0.01 0.06 -0.04 6.97 7.16 2nupA1 HIS 710 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 2nupA1 GLY 711 H -0.10 0.12 0.18 -0.55 8.43 8.09 2nupA1 GLY 711 HA2 -0.22 -0.01 0.40 -0.51 4.01 3.67 2nupA1 GLY 711 HA3 -0.18 0.18 0.79 -0.51 4.01 4.29 2nupA1 GLY 712 H 0.00 0.66 -0.24 -0.55 8.43 8.30 2nupA1 GLY 712 HA2 0.01 0.06 0.45 -0.51 4.01 4.02 2nupA1 GLY 712 HA3 0.03 -0.06 0.39 -0.51 4.01 3.87 2nupA1 SER 713 H 0.03 0.16 0.23 -0.55 8.46 8.34 2nupA1 SER 713 HA 0.02 0.18 0.53 -0.75 4.49 4.47 2nupA1 SER 713 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 2nupA1 SER 713 HB3 0.02 0.06 0.16 -0.04 3.93 4.13 2nupA1 GLN 714 H 0.08 0.09 -0.06 -0.55 8.47 8.04 2nupA1 GLN 714 HA 0.28 0.15 0.41 -0.75 4.36 4.45 2nupA1 GLN 714 HB2 0.09 -0.02 -0.03 -0.04 2.15 2.15 2nupA1 GLN 714 HB3 0.13 0.06 0.02 -0.04 2.02 2.19 2nupA1 GLN 714 HG2 0.14 0.06 0.01 -0.04 2.40 2.57 2nupA1 GLN 714 HG3 0.08 -0.10 0.07 -0.04 2.39 2.40 2nupA1 GLN 714 HE21 -0.02 0.05 0.05 -0.04 6.97 7.01 2nupA1 GLN 714 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 2nupA1 ALA 715 H 0.12 0.26 -0.73 -0.55 8.40 7.50 2nupA1 ALA 715 HA 0.21 0.04 0.25 -0.75 4.34 4.09 2nupA1 ALA 715 HB3 0.22 0.05 -0.07 -0.04 1.41 1.57 2nupA1 ARG 716 H 0.05 0.37 -0.52 -0.55 8.46 7.82 2nupA1 ARG 716 HA -0.03 0.00 0.29 -0.75 4.34 3.86 2nupA1 ARG 716 HB2 -0.16 0.01 0.00 -0.04 1.90 1.72 2nupA1 ARG 716 HB3 -0.07 0.04 0.09 -0.04 1.80 1.83 2nupA1 ARG 716 HG2 -0.10 -0.03 0.05 -0.04 1.67 1.55 2nupA1 ARG 716 HG3 -0.68 0.03 -0.20 -0.04 1.67 0.78 2nupA1 ARG 716 HD2 -0.23 -0.02 -0.02 -0.04 3.22 2.91 2nupA1 ARG 716 HD3 -0.09 0.06 0.04 -0.04 3.22 3.18 2nupA1 PHE 717 H 0.19 0.37 -0.34 -0.55 8.34 8.02 2nupA1 PHE 717 HA -0.00 0.10 0.34 -0.75 4.62 4.30 2nupA1 PHE 717 HB2 -0.00 0.03 -0.01 -0.04 3.15 3.13 2nupA1 PHE 717 HB3 -0.01 0.05 -0.07 -0.04 3.06 2.99 2nupA1 PHE 717 HD2 0.01 0.16 0.04 -0.04 7.28 7.45 2nupA1 PHE 717 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 2nupA1 PHE 717 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 2nupA1 LEU 718 H 0.11 0.24 -0.30 -0.55 8.37 7.87 2nupA1 LEU 718 HA 0.02 0.14 0.41 -0.75 4.35 4.16 2nupA1 LEU 718 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2nupA1 LEU 718 HB3 -0.08 0.10 0.08 -0.04 1.64 1.70 2nupA1 LEU 718 HG -0.16 -0.02 -0.32 -0.04 1.64 1.10 2nupA1 LEU 718 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.73 2nupA1 LEU 718 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.19 2nupA1 LEU 719 H -0.02 0.37 -0.08 -0.55 8.37 8.09 2nupA1 LEU 719 HA -0.03 -0.04 0.25 -0.75 4.35 3.78 2nupA1 LEU 719 HB2 -0.02 0.11 0.02 -0.04 1.64 1.71 2nupA1 LEU 719 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 2nupA1 LEU 719 HG -0.02 0.23 -0.05 -0.04 1.64 1.77 2nupA1 LEU 719 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2nupA1 LEU 719 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.71 2nupA1 SER 720 H -0.02 0.28 -0.61 -0.55 8.46 7.56 2nupA1 SER 720 HA -0.02 0.12 0.68 -0.75 4.49 4.52 2nupA1 SER 720 HB2 -0.05 0.03 0.04 -0.04 3.95 3.92 2nupA1 SER 720 HB3 -0.06 -0.09 0.01 -0.04 3.93 3.75 2nupA1 LYS 721 H 0.00 0.26 -0.16 -0.55 8.42 7.97 2nupA1 LYS 721 HA -0.01 0.17 0.70 -0.75 4.32 4.43 2nupA1 LYS 721 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 2nupA1 LYS 721 HB3 -0.03 0.00 0.09 -0.04 1.79 1.82 2nupA1 LYS 721 HG2 0.02 0.02 0.01 -0.04 1.46 1.48 2nupA1 LYS 721 HG3 0.03 -0.08 0.01 -0.04 1.46 1.39 2nupA1 LYS 721 HD2 -0.04 0.06 0.06 -0.04 1.69 1.73 2nupA1 LYS 721 HD3 -0.04 0.07 -0.01 -0.04 1.68 1.66 2nupA1 LYS 721 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2nupA1 LYS 721 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 2nupA1 VAL 722 H 0.01 0.10 -0.33 -0.55 8.24 7.47 2nupA1 VAL 722 HA 0.05 0.11 0.24 -0.75 4.13 3.77 2nupA1 VAL 722 HB -0.01 0.18 -0.12 -0.04 2.12 2.13 2nupA1 VAL 722 HG13 0.01 0.06 -0.17 -0.04 0.97 0.83 2nupA1 VAL 722 HG23 0.00 -0.23 -0.43 -0.04 0.95 0.25 2nupA1 ASN 723 H 0.05 -0.16 -0.14 -0.55 8.53 7.74 2nupA1 ASN 723 HA 0.06 -0.28 0.30 -0.75 4.76 4.07 2nupA1 ASN 723 HB2 0.09 0.25 -0.54 -0.04 2.88 2.64 2nupA1 ASN 723 HB3 0.16 0.07 0.21 -0.04 2.79 3.19 2nupA1 ASN 723 HD21 0.05 -0.08 -0.01 -0.04 7.03 6.94 2nupA1 ASN 723 HD22 0.07 0.18 -0.05 -0.04 7.74 7.90 2nupA1 ASP 746 HA 0.09 -0.03 0.15 -0.75 4.63 4.09 2nupA1 ASP 746 HB2 0.24 -0.04 0.04 -0.04 2.71 2.91 2nupA1 ASP 746 HB3 0.13 -0.11 0.08 -0.04 2.70 2.76 2nupA1 VAL 747 H 0.14 -0.03 -0.02 -0.55 8.24 7.78 2nupA1 VAL 747 HA 0.08 0.25 0.60 -0.75 4.13 4.31 2nupA1 VAL 747 HB 0.08 -0.19 0.21 -0.04 2.12 2.18 2nupA1 VAL 747 HG13 0.05 0.02 -0.00 -0.04 0.97 1.00 2nupA1 VAL 747 HG23 0.05 0.01 -0.03 -0.04 0.95 0.95 2nupA1 SER 748 H 0.08 -0.02 0.09 -0.55 8.46 8.07 2nupA1 SER 748 HA 0.19 0.35 0.69 -0.75 4.49 4.96 2nupA1 SER 748 HB2 -0.00 0.07 0.20 -0.04 3.95 4.17 2nupA1 SER 748 HB3 0.05 0.07 0.12 -0.04 3.93 4.12 2nupA1 LEU 749 H -0.40 0.40 0.23 -0.55 8.37 8.06 2nupA1 LEU 749 HA -0.97 0.15 0.31 -0.75 4.35 3.08 2nupA1 LEU 749 HB2 -1.40 0.17 0.13 -0.04 1.64 0.50 2nupA1 LEU 749 HB3 -0.41 -0.05 0.12 -0.04 1.64 1.26 2nupA1 LEU 749 HG -0.23 -0.06 -0.24 -0.04 1.64 1.07 2nupA1 LEU 749 HD13 -0.40 0.00 -0.02 -0.04 0.93 0.48 2nupA1 LEU 749 HD23 -0.21 0.01 -0.02 -0.04 0.89 0.63 2nupA1 GLN 750 H -0.12 0.10 -0.15 -0.55 8.47 7.75 2nupA1 GLN 750 HA -0.06 0.11 0.39 -0.75 4.36 4.05 2nupA1 GLN 750 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.08 2nupA1 GLN 750 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.00 2nupA1 GLN 750 HG2 -0.03 0.04 0.02 -0.04 2.40 2.39 2nupA1 GLN 750 HG3 -0.05 0.05 0.03 -0.04 2.39 2.38 2nupA1 GLN 750 HE21 -0.02 -0.02 0.04 -0.04 6.97 6.94 2nupA1 GLN 750 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 2nupA1 VAL 751 H -0.00 0.09 -0.19 -0.55 8.24 7.59 2nupA1 VAL 751 HA 0.01 0.05 0.45 -0.75 4.13 3.88 2nupA1 VAL 751 HB 0.08 0.11 0.13 -0.04 2.12 2.40 2nupA1 VAL 751 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 2nupA1 VAL 751 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 2nupA1 PHE 752 H 0.14 0.57 -0.12 -0.55 8.34 8.38 2nupA1 PHE 752 HA 0.07 0.03 0.33 -0.75 4.62 4.30 2nupA1 PHE 752 HB2 0.14 0.09 -0.13 -0.04 3.15 3.21 2nupA1 PHE 752 HB3 -0.17 0.04 0.07 -0.04 3.06 2.96 2nupA1 PHE 752 HD2 0.03 0.00 -0.11 -0.04 7.28 7.16 2nupA1 PHE 752 HE2 0.05 0.04 -0.08 -0.04 7.38 7.34 2nupA1 PHE 752 HZ 0.03 0.00 -0.12 -0.04 7.32 7.19 2nupA1 MET 753 H 0.00 0.72 -0.17 -0.55 8.47 8.48 2nupA1 MET 753 HA -0.23 0.04 0.35 -0.75 4.52 3.92 2nupA1 MET 753 HB2 -0.05 0.07 0.16 -0.04 2.15 2.30 2nupA1 MET 753 HB3 -0.05 -0.03 -0.02 -0.04 2.03 1.89 2nupA1 MET 753 HG2 -0.02 0.21 0.01 -0.04 2.63 2.79 2nupA1 MET 753 HG3 -0.02 -0.07 -0.04 -0.04 2.56 2.39 2nupA1 MET 753 HE3 0.06 0.00 -0.03 -0.04 2.10 2.09 2nupA1 ASP 754 H -0.04 0.48 -0.12 -0.55 8.40 8.17 2nupA1 ASP 754 HA -0.06 0.03 0.42 -0.75 4.63 4.26 2nupA1 ASP 754 HB2 -0.02 0.11 0.22 -0.04 2.71 2.98 2nupA1 ASP 754 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.60 2nupA1 HIS 755 H 0.02 0.61 -0.10 -0.55 8.41 8.39 2nupA1 HIS 755 HA -0.09 -0.03 0.39 -0.75 4.63 4.15 2nupA1 HIS 755 HB2 -0.05 -0.00 0.11 -0.04 3.26 3.28 2nupA1 HIS 755 HB3 -0.14 0.16 0.08 -0.04 3.20 3.26 2nupA1 HIS 755 HD2 -0.07 -0.07 0.10 -0.04 6.97 6.89 2nupA1 HIS 755 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 2nupA1 LEU 756 H -0.27 0.45 -0.34 -0.55 8.37 7.67 2nupA1 LEU 756 HA -0.35 0.02 0.39 -0.75 4.35 3.66 2nupA1 LEU 756 HB2 -0.64 0.02 0.04 -0.04 1.64 1.02 2nupA1 LEU 756 HB3 -0.40 0.16 0.15 -0.04 1.64 1.50 2nupA1 LEU 756 HG -0.48 0.00 -0.29 -0.04 1.64 0.83 2nupA1 LEU 756 HD13 -0.27 -0.01 -0.07 -0.04 0.93 0.54 2nupA1 LEU 756 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 2nupA1 LYS 757 H -0.21 0.50 -0.14 -0.55 8.42 8.01 2nupA1 LYS 757 HA -0.50 0.06 0.48 -0.75 4.32 3.61 2nupA1 LYS 757 HB2 -0.10 0.06 0.17 -0.04 1.87 1.96 2nupA1 LYS 757 HB3 -0.09 -0.03 0.08 -0.04 1.79 1.70 2nupA1 LYS 757 HG2 -0.25 -0.02 0.00 -0.04 1.46 1.15 2nupA1 LYS 757 HG3 -0.17 0.37 0.06 -0.04 1.46 1.67 2nupA1 LYS 757 HD2 -0.03 -0.12 -0.09 -0.04 1.69 1.42 2nupA1 LYS 757 HD3 0.03 0.16 -0.06 -0.04 1.68 1.77 2nupA1 LYS 757 HE2 0.07 0.02 -0.06 -0.04 2.99 2.98 2nupA1 LYS 757 HE3 -0.01 -0.10 -0.14 -0.04 2.99 2.71 2nupA1 LYS 758 H -0.07 0.61 -0.05 -0.55 8.42 8.35 2nupA1 LYS 758 HA -0.02 -0.04 0.36 -0.75 4.32 3.86 2nupA1 LYS 758 HB2 0.05 0.14 0.12 -0.04 1.87 2.15 2nupA1 LYS 758 HB3 0.01 -0.06 0.02 -0.04 1.79 1.73 2nupA1 LYS 758 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 2nupA1 LYS 758 HG3 -0.02 0.27 0.05 -0.04 1.46 1.72 2nupA1 LYS 758 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.56 2nupA1 LYS 758 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2nupA1 LYS 758 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2nupA1 LYS 758 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.83 2nupA1 LEU 759 H -0.10 0.37 -0.44 -0.55 8.37 7.66 2nupA1 LEU 759 HA -0.03 0.02 0.57 -0.75 4.35 4.16 2nupA1 LEU 759 HB2 -0.17 0.11 0.08 -0.04 1.64 1.61 2nupA1 LEU 759 HB3 -0.10 -0.01 -0.00 -0.04 1.64 1.49 2nupA1 LEU 759 HG 0.01 0.13 0.02 -0.04 1.64 1.76 2nupA1 LEU 759 HD13 -0.21 -0.02 -0.05 -0.04 0.93 0.61 2nupA1 LEU 759 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2nupA1 ALA 760 H -0.24 0.32 -0.21 -0.55 8.40 7.72 2nupA1 ALA 760 HA -0.21 0.08 0.37 -0.75 4.34 3.82 2nupA1 ALA 760 HB3 -0.66 0.00 0.04 -0.04 1.41 0.75 2nupA1 VAL 761 H -0.06 0.52 -0.13 -0.55 8.24 8.02 2nupA1 VAL 761 HA 0.52 0.13 0.33 -0.75 4.13 4.36 2nupA1 VAL 761 HB 0.17 -0.24 -0.06 -0.04 2.12 1.94 2nupA1 VAL 761 HG13 0.25 0.04 -0.29 -0.04 0.97 0.93 2nupA1 VAL 761 HG23 0.04 0.09 -0.18 -0.04 0.95 0.85 2nupA1 SER 762 H 0.02 0.24 -0.64 -0.55 8.46 7.54 2nupA1 SER 762 HA 0.04 -0.05 0.68 -0.75 4.49 4.41 2nupA1 SER 762 HB2 0.01 -0.18 0.21 -0.04 3.95 3.95 2nupA1 SER 762 HB3 0.01 0.12 0.13 -0.04 3.93 4.16 2nupA1 SER 763 H 0.02 0.02 0.12 -0.55 8.46 8.07 2nupA1 SER 763 HA 0.02 0.04 0.38 -0.75 4.49 4.18 2nupA1 SER 763 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 2nupA1 SER 763 HB3 0.01 -0.03 0.11 -0.04 3.93 3.99 2nupA1 ALA 764 H 0.02 0.05 0.07 -0.55 8.40 7.99 2nupA1 ALA 764 HA 0.02 0.32 0.58 -0.75 4.34 4.50 2nupA1 ALA 764 HB3 0.03 0.02 0.04 -0.04 1.41 1.46