============================================================================= 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. HIS 3 0.900 60.437 10.598 76.648 -99.200 -91.000 HIS 10 0.900 55.527 18.536 76.313 -99.200 -91.000 TYR 42 0.840 65.888 24.208 76.057 -99.200 -91.000 TYR 50 0.840 58.135 27.820 70.276 -99.200 -91.000 HIS 59 0.900 57.834 31.700 68.570 -99.200 -91.000 TYR 76 0.840 83.835 31.126 63.071 -99.200 -91.000 HIS 83 0.900 64.751 43.099 63.549 -99.200 -91.000 HIS 85 0.900 72.175 34.691 64.078 -99.200 -91.000 TYR 86 0.840 72.464 31.252 61.226 -99.200 -91.000 TYR 88 0.840 68.255 35.624 71.397 -99.200 -91.000 TYR 93 0.840 65.576 30.271 85.941 -99.200 -91.000 TYR 105 0.840 69.721 24.151 59.292 -99.200 -91.000 TYR 116 0.840 75.014 21.132 65.847 -99.200 -91.000 TYR 117 0.840 78.711 30.318 70.579 -99.200 -91.000 TYR 135 0.840 83.192 24.045 91.879 -99.200 -91.000 PHE 138 1.000 85.194 23.944 80.446 -99.200 -91.000 PHE 158 1.000 91.726 30.005 77.379 -99.200 -91.000 HIS 165 0.900 92.970 35.471 85.287 -99.200 -91.000 PHE 169 1.000 91.554 31.101 83.085 -99.200 -91.000 PHE 173 1.000 88.336 34.007 85.597 -99.200 -91.000 PHE 185 1.000 80.244 22.857 78.799 -99.200 -91.000 PHE 189 1.000 77.295 20.730 72.993 -99.200 -91.000 TYR 191 0.840 85.449 25.429 66.772 -99.200 -91.000 TYR 192 0.840 82.598 15.639 70.781 -99.200 -91.000 HIS 197 0.900 83.114 23.669 61.829 -99.200 -91.000 TYR 204 0.840 94.885 23.883 65.269 -99.200 -91.000 PHE 209 1.000 88.558 14.991 70.355 -99.200 -91.000 TYR 211 0.840 84.766 19.061 80.139 -99.200 -91.000 PHE 215 1.000 78.950 17.187 79.074 -99.200 -91.000 TYR 236 0.840 58.892 13.175 97.533 -99.200 -91.000 TRP 239 1.040 60.931 6.799 98.795 -99.200 -91.000 TRP6 239 1.020 61.004 8.525 100.415 -99.200 -91.000 HIS 245 0.900 62.000 -4.444 91.743 -99.200 -91.000 TYR 246 0.840 63.834 -3.959 96.488 -99.200 -91.000 HIS 248 0.900 55.506 -11.120 97.065 -99.200 -91.000 TRP 249 1.040 62.795 -8.184 100.616 -99.200 -91.000 TRP6 249 1.020 63.251 -6.376 102.087 -99.200 -91.000 HIS 277 0.900 73.707 -6.300 138.343 -99.200 -91.000 PHE 297 1.000 95.475 -0.422 128.665 -99.200 -91.000 PHE 305 1.000 80.385 1.723 129.550 -99.200 -91.000 PHE 335 1.000 88.939 -4.992 136.083 -99.200 -91.000 TYR 346 0.840 75.623 -7.749 118.198 -99.200 -91.000 TYR 372 0.840 79.077 -8.680 116.228 -99.200 -91.000 HIS 384 0.900 64.696 -12.753 99.091 -99.200 -91.000 TYR 392 0.840 63.562 0.653 88.987 -99.200 -91.000 TYR 396 0.840 73.748 6.560 87.715 -99.200 -91.000 TYR 398 0.840 72.681 10.100 94.417 -99.200 -91.000 PHE 428 1.000 90.309 16.120 94.169 -99.200 -91.000 PHE 431 1.000 89.771 10.346 98.401 -99.200 -91.000 PHE 435 1.000 88.967 5.614 95.969 -99.200 -91.000 TYR 437 0.840 91.767 -2.120 92.964 -99.200 -91.000 TYR 443 0.840 74.959 -7.022 105.595 -99.200 -91.000 TRP 461 1.040 81.777 7.040 98.369 -99.200 -91.000 TRP6 461 1.020 83.125 5.409 97.317 -99.200 -91.000 TYR 473 0.840 61.441 1.167 100.470 -99.200 -91.000 TYR 502 0.840 79.767 18.435 100.436 -99.200 -91.000 TRP 530 1.040 109.905 -4.021 97.004 -99.200 -91.000 TRP6 530 1.020 111.563 -2.565 97.856 -99.200 -91.000 TYR 539 0.840 109.849 -19.644 92.124 -99.200 -91.000 PHE 545 1.000 99.730 -5.689 98.263 -99.200 -91.000 HIS 548 0.900 89.671 -8.821 103.177 -99.200 -91.000 TYR 551 0.840 92.029 5.638 99.754 -99.200 -91.000 TYR 560 0.840 103.755 -2.077 93.922 -99.200 -91.000 TRP 566 1.040 112.618 -0.704 104.996 -99.200 -91.000 TRP6 566 1.020 112.901 -2.711 103.790 -99.200 -91.000 TYR 581 0.840 116.234 -12.506 113.479 -99.200 -91.000 PHE 589 1.000 109.001 -6.289 105.461 -99.200 -91.000 PHE 591 1.000 102.990 -2.944 103.162 -99.200 -91.000 TYR 603 0.840 94.037 -14.400 114.113 -99.200 -91.000 HIS 605 0.900 102.940 -16.174 116.097 -99.200 -91.000 TYR 610 0.840 93.537 -10.773 128.661 -99.200 -91.000 HIS 614 0.900 93.577 -1.191 114.639 -99.200 -91.000 TYR 619 0.840 109.638 -7.306 114.922 -99.200 -91.000 HIS 629 0.900 94.271 0.257 110.318 -99.200 -91.000 PHE 644 1.000 107.953 -1.502 106.437 -99.200 -91.000 HIS 646 0.900 107.801 3.113 116.127 -99.200 -91.000 PHE 648 1.000 114.402 -2.509 108.809 -99.200 -91.000 HIS 650 0.900 109.552 -1.644 118.495 -99.200 -91.000 TYR 655 0.840 120.366 -10.168 112.339 -99.200 -91.000 TYR 658 0.840 119.579 -14.772 116.546 -99.200 -91.000 PHE 674 1.000 118.499 1.963 124.529 -99.200 -91.000 PHE 678 1.000 113.692 5.036 128.361 -99.200 -91.000 TYR 688 0.840 104.610 5.295 120.876 -99.200 -91.000 PHE 696 1.000 115.264 7.563 123.606 -99.200 -91.000 PHE 697 1.000 117.254 0.380 118.947 -99.200 -91.000 PHE 701 1.000 116.446 2.157 112.392 -99.200 -91.000 HIS 705 0.900 118.138 5.016 110.097 -99.200 -91.000 HIS 709 0.900 118.783 14.017 104.570 -99.200 -91.000 PHE 723 1.000 123.511 10.218 115.217 -99.200 -91.000 PHE 725 1.000 122.524 0.779 122.457 -99.200 -91.000 PHE 732 1.000 126.923 -7.040 117.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwuB1 GLU 33 HA 0.03 0.02 0.17 -0.75 4.29 3.76 1pwuB1 GLU 33 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 1pwuB1 GLU 33 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 1pwuB1 GLU 33 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1pwuB1 GLU 33 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1pwuB1 GLU 34 H 0.04 0.26 0.10 -0.55 8.60 8.45 1pwuB1 GLU 34 HA 0.03 0.13 0.45 -0.75 4.29 4.15 1pwuB1 GLU 34 HB2 0.04 0.09 0.17 -0.04 2.09 2.34 1pwuB1 GLU 34 HB3 0.06 -0.14 0.27 -0.04 1.99 2.14 1pwuB1 GLU 34 HG2 0.07 -0.01 -0.08 -0.04 2.34 2.28 1pwuB1 GLU 34 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1pwuB1 HIS 35 H 0.15 0.22 0.11 -0.55 8.41 8.34 1pwuB1 HIS 35 HA 0.01 0.05 0.39 -0.75 4.63 4.33 1pwuB1 HIS 35 HB2 0.01 0.03 0.14 -0.04 3.26 3.40 1pwuB1 HIS 35 HB3 0.01 0.04 -0.08 -0.04 3.20 3.13 1pwuB1 HIS 35 HD2 0.01 -0.00 -0.09 -0.04 6.97 6.85 1pwuB1 HIS 35 HE1 -0.02 0.05 -0.02 -0.04 7.75 7.72 1pwuB1 LEU 36 H 0.07 -0.03 -1.31 -0.55 8.37 6.55 1pwuB1 LEU 36 HA 0.01 0.01 0.36 -0.75 4.35 3.97 1pwuB1 LEU 36 HB2 0.03 -0.07 -0.13 -0.04 1.64 1.44 1pwuB1 LEU 36 HB3 0.02 0.05 -0.07 -0.04 1.64 1.60 1pwuB1 LEU 36 HG 0.05 -0.05 -0.06 -0.04 1.64 1.53 1pwuB1 LEU 36 HD13 0.02 0.03 0.02 -0.04 0.93 0.97 1pwuB1 LEU 36 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1pwuB1 LYS 37 H 0.01 0.98 0.23 -0.55 8.42 9.09 1pwuB1 LYS 37 HA 0.00 0.03 0.50 -0.75 4.32 4.10 1pwuB1 LYS 37 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 1pwuB1 LYS 37 HB3 0.01 0.03 0.21 -0.04 1.79 1.99 1pwuB1 LYS 37 HG2 0.00 -0.02 -0.36 -0.04 1.46 1.05 1pwuB1 LYS 37 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1pwuB1 LYS 37 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 1pwuB1 LYS 37 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1pwuB1 LYS 37 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 1pwuB1 LYS 37 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1pwuB1 GLU 38 H -0.05 0.28 -0.18 -0.55 8.60 8.10 1pwuB1 GLU 38 HA -0.04 0.08 0.37 -0.75 4.29 3.95 1pwuB1 GLU 38 HB2 -0.06 -0.06 0.03 -0.04 2.09 1.96 1pwuB1 GLU 38 HB3 -0.42 0.09 0.10 -0.04 1.99 1.71 1pwuB1 GLU 38 HG2 -0.06 0.02 -0.00 -0.04 2.34 2.26 1pwuB1 GLU 38 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1pwuB1 ILE 39 H -0.19 0.88 -0.12 -0.55 8.25 8.27 1pwuB1 ILE 39 HA -0.09 0.04 0.41 -0.75 4.18 3.79 1pwuB1 ILE 39 HB -0.05 0.12 0.19 -0.04 1.89 2.12 1pwuB1 ILE 39 HG12 -0.12 -0.03 -0.02 -0.04 1.49 1.28 1pwuB1 ILE 39 HG13 -0.37 0.26 0.04 -0.04 1.21 1.10 1pwuB1 ILE 39 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.67 1pwuB1 ILE 39 HD13 0.09 -0.05 -0.15 -0.04 0.88 0.73 1pwuB1 MET 40 H -0.02 0.61 -0.21 -0.55 8.47 8.29 1pwuB1 MET 40 HA -0.01 -0.05 0.58 -0.75 4.52 4.29 1pwuB1 MET 40 HB2 0.00 0.06 0.15 -0.04 2.15 2.32 1pwuB1 MET 40 HB3 0.01 -0.07 0.15 -0.04 2.03 2.08 1pwuB1 MET 40 HG2 0.01 -0.09 -0.02 -0.04 2.63 2.49 1pwuB1 MET 40 HG3 0.00 0.24 0.11 -0.04 2.56 2.87 1pwuB1 MET 40 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00 1pwuB1 LYS 41 H -0.00 0.11 -0.71 -0.55 8.42 7.26 1pwuB1 LYS 41 HA 0.02 0.13 0.79 -0.75 4.32 4.51 1pwuB1 LYS 41 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1pwuB1 LYS 41 HB3 0.01 -0.09 0.18 -0.04 1.79 1.85 1pwuB1 LYS 41 HG2 0.02 -0.10 -0.02 -0.04 1.46 1.32 1pwuB1 LYS 41 HG3 0.04 0.01 -0.03 -0.04 1.46 1.45 1pwuB1 LYS 41 HD2 0.03 0.08 0.18 -0.04 1.69 1.93 1pwuB1 LYS 41 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 1pwuB1 LYS 41 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 1pwuB1 LYS 41 HE3 0.04 0.01 0.05 -0.04 2.99 3.05 1pwuB1 HIS 42 H 0.06 0.13 -0.20 -0.55 8.41 7.86 1pwuB1 HIS 42 HA -0.03 0.15 0.90 -0.75 4.63 4.89 1pwuB1 HIS 42 HB2 -0.05 -0.01 0.03 -0.04 3.26 3.19 1pwuB1 HIS 42 HB3 -0.06 0.00 0.11 -0.04 3.20 3.20 1pwuB1 HIS 42 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.82 1pwuB1 HIS 42 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.67 1pwuB1 ILE 43 H -0.01 0.35 0.15 -0.55 8.25 8.18 1pwuB1 ILE 43 HA -0.21 0.30 1.05 -0.75 4.18 4.57 1pwuB1 ILE 43 HB -0.09 -0.02 -0.00 -0.04 1.89 1.73 1pwuB1 ILE 43 HG12 -0.00 0.55 0.12 -0.04 1.49 2.12 1pwuB1 ILE 43 HG13 -0.02 -0.08 -0.30 -0.04 1.21 0.77 1pwuB1 ILE 43 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 1pwuB1 ILE 43 HD13 0.10 -0.04 -0.14 -0.04 0.88 0.76 1pwuB1 VAL 44 H -0.04 0.06 -0.06 -0.55 8.24 7.65 1pwuB1 VAL 44 HA -0.11 0.30 0.91 -0.75 4.13 4.48 1pwuB1 VAL 44 HB -0.01 0.49 0.40 -0.04 2.12 2.96 1pwuB1 VAL 44 HG13 0.00 -0.05 -0.12 -0.04 0.97 0.76 1pwuB1 VAL 44 HG23 -0.01 -0.03 -0.00 -0.04 0.95 0.86 1pwuB1 LYS 45 H -0.18 0.64 0.27 -0.55 8.42 8.60 1pwuB1 LYS 45 HA 0.04 0.14 0.77 -0.75 4.32 4.53 1pwuB1 LYS 45 HB2 0.31 -0.04 0.11 -0.04 1.87 2.21 1pwuB1 LYS 45 HB3 0.24 -0.05 -0.05 -0.04 1.79 1.89 1pwuB1 LYS 45 HG2 0.02 0.06 -0.24 -0.04 1.46 1.26 1pwuB1 LYS 45 HG3 -0.12 0.10 -0.30 -0.04 1.46 1.09 1pwuB1 LYS 45 HD2 0.54 -0.04 -0.06 -0.04 1.69 2.08 1pwuB1 LYS 45 HD3 0.21 -0.06 -0.06 -0.04 1.68 1.72 1pwuB1 LYS 45 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 1pwuB1 LYS 45 HE3 -0.07 0.13 -0.05 -0.04 2.99 2.96 1pwuB1 ILE 46 H 0.06 0.25 0.14 -0.55 8.25 8.15 1pwuB1 ILE 46 HA 0.08 0.10 0.78 -0.75 4.18 4.38 1pwuB1 ILE 46 HB 0.05 0.03 0.29 -0.04 1.89 2.22 1pwuB1 ILE 46 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.45 1pwuB1 ILE 46 HG13 0.04 0.14 0.06 -0.04 1.21 1.41 1pwuB1 ILE 46 HG23 0.05 -0.00 0.02 -0.04 0.93 0.95 1pwuB1 ILE 46 HD13 0.03 -0.02 0.05 -0.04 0.88 0.91 1pwuB1 GLU 47 H 0.12 0.32 0.10 -0.55 8.60 8.61 1pwuB1 GLU 47 HA 0.07 0.12 0.44 -0.75 4.29 4.16 1pwuB1 GLU 47 HB2 0.10 0.01 -0.00 -0.04 2.09 2.16 1pwuB1 GLU 47 HB3 0.07 -0.04 0.09 -0.04 1.99 2.07 1pwuB1 GLU 47 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 1pwuB1 GLU 47 HG3 0.14 0.00 -0.15 -0.04 2.34 2.29 1pwuB1 VAL 48 H 0.06 0.15 -0.52 -0.55 8.24 7.38 1pwuB1 VAL 48 HA 0.04 -0.17 0.57 -0.75 4.13 3.82 1pwuB1 VAL 48 HB 0.05 0.05 -0.04 -0.04 2.12 2.14 1pwuB1 VAL 48 HG13 0.03 -0.03 -0.31 -0.04 0.97 0.62 1pwuB1 VAL 48 HG23 0.05 0.05 -0.23 -0.04 0.95 0.78 1pwuB1 LYS 49 H 0.03 -0.02 0.18 -0.55 8.42 8.06 1pwuB1 LYS 49 HA 0.03 0.27 0.60 -0.75 4.32 4.45 1pwuB1 LYS 49 HB2 0.02 -0.12 0.13 -0.04 1.87 1.86 1pwuB1 LYS 49 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 1pwuB1 LYS 49 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1pwuB1 LYS 49 HG3 0.03 0.26 0.05 -0.04 1.46 1.76 1pwuB1 LYS 49 HD2 0.03 -0.03 0.19 -0.04 1.69 1.83 1pwuB1 LYS 49 HD3 0.02 -0.13 0.14 -0.04 1.68 1.68 1pwuB1 LYS 49 HE2 0.02 -0.04 0.04 -0.04 2.99 2.96 1pwuB1 LYS 49 HE3 0.02 0.05 0.05 -0.04 2.99 3.06 1pwuB1 GLY 50 H 0.02 0.04 0.08 -0.55 8.43 8.02 1pwuB1 GLY 50 HA2 0.01 0.02 0.38 -0.51 4.01 3.92 1pwuB1 GLY 50 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 1pwuB1 GLU 51 H 0.01 0.17 0.28 -0.55 8.60 8.52 1pwuB1 GLU 51 HA 0.02 0.03 0.41 -0.75 4.29 3.99 1pwuB1 GLU 51 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1pwuB1 GLU 51 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1pwuB1 GLU 51 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 1pwuB1 GLU 51 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1pwuB1 GLU 52 H 0.02 0.22 0.02 -0.55 8.60 8.31 1pwuB1 GLU 52 HA 0.02 0.04 0.54 -0.75 4.29 4.15 1pwuB1 GLU 52 HB2 0.03 -0.04 0.10 -0.04 2.09 2.13 1pwuB1 GLU 52 HB3 0.03 0.16 -0.02 -0.04 1.99 2.12 1pwuB1 GLU 52 HG2 0.02 -0.07 0.18 -0.04 2.34 2.44 1pwuB1 GLU 52 HG3 0.03 0.04 0.13 -0.04 2.34 2.50 1pwuB1 ALA 53 H 0.02 0.28 0.08 -0.55 8.40 8.24 1pwuB1 ALA 53 HA 0.02 0.31 0.95 -0.75 4.34 4.86 1pwuB1 ALA 53 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 1pwuB1 VAL 54 H 0.01 0.21 0.19 -0.55 8.24 8.11 1pwuB1 VAL 54 HA 0.02 0.16 0.60 -0.75 4.13 4.16 1pwuB1 VAL 54 HB 0.01 0.03 0.05 -0.04 2.12 2.16 1pwuB1 VAL 54 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1pwuB1 VAL 54 HG23 0.01 0.02 0.03 -0.04 0.95 0.98 1pwuB1 LYS 55 H 0.02 0.05 -0.09 -0.55 8.42 7.84 1pwuB1 LYS 55 HA 0.02 0.13 0.41 -0.75 4.32 4.13 1pwuB1 LYS 55 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 1pwuB1 LYS 55 HB3 0.03 0.00 -0.02 -0.04 1.79 1.76 1pwuB1 LYS 55 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1pwuB1 LYS 55 HG3 0.01 -0.08 0.15 -0.04 1.46 1.50 1pwuB1 LYS 55 HD2 0.02 0.13 -0.12 -0.04 1.69 1.68 1pwuB1 LYS 55 HD3 0.02 -0.13 -0.06 -0.04 1.68 1.47 1pwuB1 LYS 55 HE2 0.01 -0.05 0.06 -0.04 2.99 2.98 1pwuB1 LYS 55 HE3 0.01 -0.14 0.01 -0.04 2.99 2.83 1pwuB1 LYS 56 H 0.03 0.08 -0.61 -0.55 8.42 7.36 1pwuB1 LYS 56 HA 0.04 0.10 0.41 -0.75 4.32 4.12 1pwuB1 LYS 56 HB2 0.03 0.02 -0.04 -0.04 1.87 1.84 1pwuB1 LYS 56 HB3 0.03 0.18 0.06 -0.04 1.79 2.01 1pwuB1 LYS 56 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 1pwuB1 LYS 56 HG3 0.03 0.00 -0.00 -0.04 1.46 1.45 1pwuB1 LYS 56 HD2 0.03 0.04 0.05 -0.04 1.69 1.76 1pwuB1 LYS 56 HD3 0.02 0.01 0.03 -0.04 1.68 1.71 1pwuB1 LYS 56 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1pwuB1 LYS 56 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 1pwuB1 GLU 57 H 0.03 0.33 -0.03 -0.55 8.60 8.38 1pwuB1 GLU 57 HA 0.04 0.06 0.32 -0.75 4.29 3.95 1pwuB1 GLU 57 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1pwuB1 GLU 57 HB3 0.03 -0.00 0.07 -0.04 1.99 2.04 1pwuB1 GLU 57 HG2 0.04 -0.00 0.02 -0.04 2.34 2.36 1pwuB1 GLU 57 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1pwuB1 ALA 58 H 0.05 0.17 -0.99 -0.55 8.40 7.08 1pwuB1 ALA 58 HA 0.09 -0.01 0.39 -0.75 4.34 4.06 1pwuB1 ALA 58 HB3 0.08 0.10 0.24 -0.04 1.41 1.78 1pwuB1 ALA 59 H 0.13 0.36 0.07 -0.55 8.40 8.42 1pwuB1 ALA 59 HA 0.11 -0.03 0.37 -0.75 4.34 4.04 1pwuB1 ALA 59 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 1pwuB1 GLU 60 H 0.06 0.43 -0.50 -0.55 8.60 8.05 1pwuB1 GLU 60 HA 0.03 -0.00 0.31 -0.75 4.29 3.88 1pwuB1 GLU 60 HB2 0.04 0.06 -0.00 -0.04 2.09 2.15 1pwuB1 GLU 60 HB3 0.04 0.06 0.09 -0.04 1.99 2.14 1pwuB1 GLU 60 HG2 0.03 0.02 -0.16 -0.04 2.34 2.19 1pwuB1 GLU 60 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1pwuB1 LYS 61 H 0.07 0.67 -0.29 -0.55 8.42 8.31 1pwuB1 LYS 61 HA 0.04 0.07 0.57 -0.75 4.32 4.24 1pwuB1 LYS 61 HB2 0.06 0.10 0.15 -0.04 1.87 2.14 1pwuB1 LYS 61 HB3 0.08 0.01 0.05 -0.04 1.79 1.89 1pwuB1 LYS 61 HG2 0.05 -0.06 0.01 -0.04 1.46 1.42 1pwuB1 LYS 61 HG3 0.05 -0.00 0.06 -0.04 1.46 1.53 1pwuB1 LYS 61 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 1pwuB1 LYS 61 HD3 0.04 -0.02 0.01 -0.04 1.68 1.68 1pwuB1 LYS 61 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1pwuB1 LYS 61 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1pwuB1 LEU 62 H 0.04 0.27 -0.25 -0.55 8.37 7.88 1pwuB1 LEU 62 HA 0.00 0.04 0.44 -0.75 4.35 4.09 1pwuB1 LEU 62 HB2 -0.21 -0.07 0.06 -0.04 1.64 1.38 1pwuB1 LEU 62 HB3 -0.10 0.15 0.28 -0.04 1.64 1.93 1pwuB1 LEU 62 HG -0.24 0.04 -0.27 -0.04 1.64 1.12 1pwuB1 LEU 62 HD13 -0.70 -0.02 -0.04 -0.04 0.93 0.12 1pwuB1 LEU 62 HD23 -0.51 -0.02 -0.06 -0.04 0.89 0.27 1pwuB1 LEU 63 H 0.02 0.56 0.08 -0.55 8.37 8.48 1pwuB1 LEU 63 HA 0.11 0.00 0.34 -0.75 4.35 4.05 1pwuB1 LEU 63 HB2 0.03 0.08 -0.02 -0.04 1.64 1.68 1pwuB1 LEU 63 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.60 1pwuB1 LEU 63 HG 0.00 0.09 0.01 -0.04 1.64 1.70 1pwuB1 LEU 63 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 1pwuB1 LEU 63 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 1pwuB1 GLU 64 H 0.04 0.23 -0.60 -0.55 8.60 7.73 1pwuB1 GLU 64 HA 0.03 -0.03 0.29 -0.75 4.29 3.82 1pwuB1 GLU 64 HB2 0.03 0.15 0.18 -0.04 2.09 2.41 1pwuB1 GLU 64 HB3 0.04 0.19 -0.02 -0.04 1.99 2.16 1pwuB1 GLU 64 HG2 0.02 0.02 -0.23 -0.04 2.34 2.11 1pwuB1 GLU 64 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30 1pwuB1 LYS 65 H 0.07 0.38 -0.67 -0.55 8.42 7.64 1pwuB1 LYS 65 HA -0.04 0.10 0.66 -0.75 4.32 4.30 1pwuB1 LYS 65 HB2 0.03 0.06 0.05 -0.04 1.87 1.96 1pwuB1 LYS 65 HB3 -0.17 0.03 0.14 -0.04 1.79 1.74 1pwuB1 LYS 65 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 1pwuB1 LYS 65 HG3 0.06 0.13 -0.00 -0.04 1.46 1.61 1pwuB1 LYS 65 HD2 0.14 -0.05 0.04 -0.04 1.69 1.78 1pwuB1 LYS 65 HD3 0.01 0.04 0.09 -0.04 1.68 1.78 1pwuB1 LYS 65 HE2 0.02 -0.02 0.02 -0.04 2.99 2.98 1pwuB1 LYS 65 HE3 0.06 0.06 0.02 -0.04 2.99 3.08 1pwuB1 VAL 66 H 0.01 0.74 -0.10 -0.55 8.24 8.33 1pwuB1 VAL 66 HA -0.06 0.10 0.65 -0.75 4.13 4.07 1pwuB1 VAL 66 HB 0.05 0.07 0.04 -0.04 2.12 2.24 1pwuB1 VAL 66 HG13 0.15 0.00 -0.08 -0.04 0.97 0.99 1pwuB1 VAL 66 HG23 0.10 -0.02 -0.03 -0.04 0.95 0.96 1pwuB1 PRO 67 HA 0.00 0.10 0.48 -0.51 4.44 4.52 1pwuB1 PRO 67 HB2 0.00 -0.16 0.08 -0.04 2.28 2.16 1pwuB1 PRO 67 HB3 -0.03 0.09 0.13 -0.04 2.02 2.17 1pwuB1 PRO 67 HG2 0.08 0.00 0.11 -0.04 2.03 2.18 1pwuB1 PRO 67 HG3 0.03 0.17 0.10 -0.04 2.03 2.28 1pwuB1 PRO 67 HD2 0.26 0.00 0.18 -0.04 3.68 4.08 1pwuB1 PRO 67 HD3 0.05 0.27 0.24 -0.04 3.65 4.17 1pwuB1 SER 68 H 0.01 0.22 0.20 -0.55 8.46 8.35 1pwuB1 SER 68 HA 0.03 0.13 0.37 -0.75 4.49 4.26 1pwuB1 SER 68 HB2 0.02 0.12 0.15 -0.04 3.95 4.21 1pwuB1 SER 68 HB3 0.02 -0.06 0.14 -0.04 3.93 3.98 1pwuB1 ASP 69 H -0.00 0.14 -0.21 -0.55 8.40 7.79 1pwuB1 ASP 69 HA 0.02 0.02 0.27 -0.75 4.63 4.19 1pwuB1 ASP 69 HB2 -0.05 0.03 -0.08 -0.04 2.71 2.58 1pwuB1 ASP 69 HB3 -0.02 0.05 -0.10 -0.04 2.70 2.58 1pwuB1 VAL 70 H 0.01 0.55 -0.54 -0.55 8.24 7.71 1pwuB1 VAL 70 HA 0.00 0.04 0.46 -0.75 4.13 3.88 1pwuB1 VAL 70 HB 0.04 0.16 0.00 -0.04 2.12 2.28 1pwuB1 VAL 70 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 1pwuB1 VAL 70 HG23 0.06 -0.02 0.01 -0.04 0.95 0.95 1pwuB1 LEU 71 H 0.03 0.48 -0.04 -0.55 8.37 8.29 1pwuB1 LEU 71 HA 0.06 0.04 0.39 -0.75 4.35 4.09 1pwuB1 LEU 71 HB2 0.04 0.14 0.13 -0.04 1.64 1.91 1pwuB1 LEU 71 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.55 1pwuB1 LEU 71 HG 0.03 0.04 -0.08 -0.04 1.64 1.59 1pwuB1 LEU 71 HD13 0.03 0.00 -0.09 -0.04 0.93 0.82 1pwuB1 LEU 71 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1pwuB1 GLU 72 H 0.05 0.39 -0.19 -0.55 8.60 8.30 1pwuB1 GLU 72 HA 0.07 0.08 0.41 -0.75 4.29 4.09 1pwuB1 GLU 72 HB2 0.08 -0.02 -0.03 -0.04 2.09 2.08 1pwuB1 GLU 72 HB3 0.06 0.04 -0.01 -0.04 1.99 2.04 1pwuB1 GLU 72 HG2 0.07 0.03 -0.16 -0.04 2.34 2.24 1pwuB1 GLU 72 HG3 0.12 0.00 0.01 -0.04 2.34 2.43 1pwuB1 MET 73 H 0.05 0.43 -0.31 -0.55 8.47 8.10 1pwuB1 MET 73 HA 0.03 0.04 0.41 -0.75 4.52 4.25 1pwuB1 MET 73 HB2 0.03 0.10 0.12 -0.04 2.15 2.37 1pwuB1 MET 73 HB3 0.03 -0.01 -0.03 -0.04 2.03 1.97 1pwuB1 MET 73 HG2 0.02 -0.05 0.03 -0.04 2.63 2.59 1pwuB1 MET 73 HG3 0.02 0.30 0.11 -0.04 2.56 2.95 1pwuB1 MET 73 HE3 0.03 -0.02 -0.13 -0.04 2.10 1.94 1pwuB1 TYR 74 H 0.15 0.37 -0.39 -0.55 8.29 7.87 1pwuB1 TYR 74 HA -0.06 0.04 0.30 -0.75 4.56 4.08 1pwuB1 TYR 74 HB2 -0.05 0.08 0.07 -0.04 3.06 3.13 1pwuB1 TYR 74 HB3 -0.04 0.17 0.06 -0.04 2.98 3.12 1pwuB1 TYR 74 HD2 -0.08 0.03 -0.16 -0.04 7.15 6.91 1pwuB1 TYR 74 HE2 -0.11 0.03 -0.23 -0.04 6.85 6.50 1pwuB1 LYS 75 H 0.07 0.44 -0.17 -0.55 8.42 8.21 1pwuB1 LYS 75 HA -0.11 0.17 0.39 -0.75 4.32 4.02 1pwuB1 LYS 75 HB2 0.03 -0.00 0.09 -0.04 1.87 1.95 1pwuB1 LYS 75 HB3 0.04 0.07 0.14 -0.04 1.79 2.00 1pwuB1 LYS 75 HG2 0.05 0.00 -0.28 -0.04 1.46 1.19 1pwuB1 LYS 75 HG3 0.12 0.06 -0.02 -0.04 1.46 1.58 1pwuB1 LYS 75 HD2 0.08 0.00 -0.04 -0.04 1.69 1.70 1pwuB1 LYS 75 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1pwuB1 LYS 75 HE2 0.03 -0.07 -0.06 -0.04 2.99 2.85 1pwuB1 LYS 75 HE3 0.06 0.01 -0.08 -0.04 2.99 2.94 1pwuB1 ALA 76 H 0.02 0.43 -0.29 -0.55 8.40 8.01 1pwuB1 ALA 76 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1pwuB1 ALA 76 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1pwuB1 ILE 77 H -0.07 0.31 -0.46 -0.55 8.25 7.47 1pwuB1 ILE 77 HA -0.06 0.06 0.58 -0.75 4.18 4.01 1pwuB1 ILE 77 HB -0.06 0.06 0.11 -0.04 1.89 1.96 1pwuB1 ILE 77 HG12 -0.07 0.06 -0.00 -0.04 1.49 1.43 1pwuB1 ILE 77 HG13 -0.11 -0.02 0.09 -0.04 1.21 1.13 1pwuB1 ILE 77 HG23 -0.20 -0.03 -0.09 -0.04 0.93 0.57 1pwuB1 ILE 77 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.72 1pwuB1 GLY 78 H -0.14 0.43 -0.38 -0.55 8.43 7.80 1pwuB1 GLY 78 HA2 -0.11 0.01 0.29 -0.51 4.01 3.70 1pwuB1 GLY 78 HA3 -0.12 0.07 0.70 -0.51 4.01 4.15 1pwuB1 GLY 79 H -0.51 0.48 0.02 -0.55 8.43 7.88 1pwuB1 GLY 79 HA2 -0.77 0.13 0.22 -0.51 4.01 3.07 1pwuB1 GLY 79 HA3 -2.11 -0.13 0.10 -0.51 4.01 1.36 1pwuB1 LYS 80 H -0.24 0.21 0.07 -0.55 8.42 7.90 1pwuB1 LYS 80 HA -0.24 0.13 0.84 -0.75 4.32 4.30 1pwuB1 LYS 80 HB2 -0.14 0.08 0.20 -0.04 1.87 1.97 1pwuB1 LYS 80 HB3 -0.62 -0.09 0.02 -0.04 1.79 1.06 1pwuB1 LYS 80 HG2 -0.19 0.23 -0.31 -0.04 1.46 1.16 1pwuB1 LYS 80 HG3 -0.07 -0.10 -0.01 -0.04 1.46 1.24 1pwuB1 LYS 80 HD2 -0.26 -0.12 0.06 -0.04 1.69 1.33 1pwuB1 LYS 80 HD3 -0.27 -0.03 0.35 -0.04 1.68 1.69 1pwuB1 LYS 80 HE2 -0.36 0.31 0.17 -0.04 2.99 3.08 1pwuB1 LYS 80 HE3 -0.28 0.02 0.04 -0.04 2.99 2.73 1pwuB1 ILE 81 H -0.23 0.84 0.24 -0.55 8.25 8.54 1pwuB1 ILE 81 HA -0.10 0.21 1.13 -0.75 4.18 4.66 1pwuB1 ILE 81 HB -0.07 -0.06 0.04 -0.04 1.89 1.76 1pwuB1 ILE 81 HG12 0.01 0.00 -0.12 -0.04 1.49 1.35 1pwuB1 ILE 81 HG13 0.11 -0.03 -0.28 -0.04 1.21 0.98 1pwuB1 ILE 81 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1pwuB1 ILE 81 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1pwuB1 TYR 82 H -0.06 0.65 0.35 -0.55 8.29 8.68 1pwuB1 TYR 82 HA -0.06 0.32 1.18 -0.75 4.56 5.24 1pwuB1 TYR 82 HB2 -0.36 -0.04 0.12 -0.04 3.06 2.73 1pwuB1 TYR 82 HB3 -0.31 -0.05 -0.03 -0.04 2.98 2.55 1pwuB1 TYR 82 HD2 -0.11 0.04 -0.03 -0.04 7.15 7.00 1pwuB1 TYR 82 HE2 0.08 0.04 -0.05 -0.04 6.85 6.88 1pwuB1 ILE 83 H 0.09 0.55 0.26 -0.55 8.25 8.61 1pwuB1 ILE 83 HA 0.06 0.25 0.88 -0.75 4.18 4.62 1pwuB1 ILE 83 HB 0.06 -0.05 0.16 -0.04 1.89 2.02 1pwuB1 ILE 83 HG12 0.03 0.06 -0.23 -0.04 1.49 1.31 1pwuB1 ILE 83 HG13 0.04 -0.00 -0.08 -0.04 1.21 1.13 1pwuB1 ILE 83 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 1pwuB1 ILE 83 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 1pwuB1 VAL 84 H 0.06 0.76 0.33 -0.55 8.24 8.84 1pwuB1 VAL 84 HA 0.06 -0.02 0.62 -0.75 4.13 4.04 1pwuB1 VAL 84 HB 0.06 -0.04 -0.39 -0.04 2.12 1.70 1pwuB1 VAL 84 HG13 0.04 0.02 -0.28 -0.04 0.97 0.72 1pwuB1 VAL 84 HG23 0.06 0.09 -0.16 -0.04 0.95 0.90 1pwuB1 ASP 85 H 0.04 0.07 0.18 -0.55 8.40 8.15 1pwuB1 ASP 85 HA 0.05 0.16 0.91 -0.75 4.63 5.00 1pwuB1 ASP 85 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 1pwuB1 ASP 85 HB3 0.03 0.08 0.13 -0.04 2.70 2.90 1pwuB1 GLY 86 H 0.04 0.11 0.16 -0.55 8.43 8.20 1pwuB1 GLY 86 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 1pwuB1 GLY 86 HA3 0.04 0.21 0.76 -0.51 4.01 4.51 1pwuB1 ASP 87 H 0.05 0.08 0.12 -0.55 8.40 8.10 1pwuB1 ASP 87 HA 0.06 0.25 0.49 -0.75 4.63 4.68 1pwuB1 ASP 87 HB2 0.08 0.04 0.14 -0.04 2.71 2.92 1pwuB1 ASP 87 HB3 0.04 -0.03 0.13 -0.04 2.70 2.80 1pwuB1 ILE 88 H 0.05 0.35 0.15 -0.55 8.25 8.26 1pwuB1 ILE 88 HA 0.06 0.12 0.11 -0.75 4.18 3.72 1pwuB1 ILE 88 HB 0.02 -0.02 -0.17 -0.04 1.89 1.68 1pwuB1 ILE 88 HG12 0.09 0.02 -0.19 -0.04 1.49 1.36 1pwuB1 ILE 88 HG13 0.10 0.15 -0.01 -0.04 1.21 1.41 1pwuB1 ILE 88 HG23 0.07 -0.01 -0.27 -0.04 0.93 0.69 1pwuB1 ILE 88 HD13 0.10 -0.07 -0.64 -0.04 0.88 0.22 1pwuB1 THR 89 H -0.07 0.05 -0.46 -0.55 8.28 7.26 1pwuB1 THR 89 HA -0.01 0.10 0.26 -0.75 4.39 3.98 1pwuB1 THR 89 HB -0.17 -0.01 -0.12 -0.04 4.32 3.98 1pwuB1 THR 89 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.04 1pwuB1 LYS 90 H 0.01 0.63 -0.52 -0.55 8.42 7.99 1pwuB1 LYS 90 HA 0.00 -0.01 0.26 -0.75 4.32 3.82 1pwuB1 LYS 90 HB2 0.02 -0.11 0.08 -0.04 1.87 1.82 1pwuB1 LYS 90 HB3 0.04 0.11 -0.13 -0.04 1.79 1.76 1pwuB1 LYS 90 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1pwuB1 LYS 90 HG3 0.01 -0.00 0.11 -0.04 1.46 1.54 1pwuB1 LYS 90 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1pwuB1 LYS 90 HD3 0.02 -0.07 0.03 -0.04 1.68 1.62 1pwuB1 LYS 90 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1pwuB1 LYS 90 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1pwuB1 HIS 91 H 0.09 0.21 -1.05 -0.55 8.41 7.11 1pwuB1 HIS 91 HA -0.07 0.11 0.71 -0.75 4.63 4.63 1pwuB1 HIS 91 HB2 -0.03 0.06 -0.08 -0.04 3.26 3.17 1pwuB1 HIS 91 HB3 -0.03 0.03 -0.04 -0.04 3.20 3.12 1pwuB1 HIS 91 HD2 -0.08 0.03 -0.23 -0.04 6.97 6.64 1pwuB1 HIS 91 HE1 -1.00 0.04 -0.03 -0.04 7.75 6.71 1pwuB1 ILE 92 H -0.72 0.16 0.12 -0.55 8.25 7.26 1pwuB1 ILE 92 HA -0.21 0.06 0.30 -0.75 4.18 3.58 1pwuB1 ILE 92 HB -0.56 -0.00 0.07 -0.04 1.89 1.35 1pwuB1 ILE 92 HG12 -0.20 0.02 0.07 -0.04 1.49 1.34 1pwuB1 ILE 92 HG13 -0.42 -0.03 0.15 -0.04 1.21 0.87 1pwuB1 ILE 92 HG23 -0.15 0.01 -0.06 -0.04 0.93 0.69 1pwuB1 ILE 92 HD13 -0.19 0.01 0.02 -0.04 0.88 0.68 1pwuB1 SER 93 H -0.42 0.06 -0.32 -0.55 8.46 7.23 1pwuB1 SER 93 HA -0.02 0.20 0.83 -0.75 4.49 4.75 1pwuB1 SER 93 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 1pwuB1 SER 93 HB3 0.19 -0.01 0.04 -0.04 3.93 4.11 1pwuB1 LEU 94 H 0.02 0.36 -0.23 -0.55 8.37 7.97 1pwuB1 LEU 94 HA 0.10 0.28 1.01 -0.75 4.35 4.99 1pwuB1 LEU 94 HB2 0.17 -0.03 -0.26 -0.04 1.64 1.48 1pwuB1 LEU 94 HB3 0.09 0.07 -0.00 -0.04 1.64 1.75 1pwuB1 LEU 94 HG 0.05 -0.04 -0.32 -0.04 1.64 1.29 1pwuB1 LEU 94 HD13 0.30 0.01 -0.05 -0.04 0.93 1.15 1pwuB1 LEU 94 HD23 0.13 -0.01 -0.35 -0.04 0.89 0.61 1pwuB1 GLU 95 H 0.00 0.27 0.09 -0.55 8.60 8.42 1pwuB1 GLU 95 HA -0.02 -0.04 0.27 -0.75 4.29 3.74 1pwuB1 GLU 95 HB2 -0.02 0.06 0.09 -0.04 2.09 2.19 1pwuB1 GLU 95 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 1pwuB1 GLU 95 HG2 -0.02 0.21 0.03 -0.04 2.34 2.52 1pwuB1 GLU 95 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1pwuB1 ALA 96 H 0.02 0.03 -0.58 -0.55 8.40 7.32 1pwuB1 ALA 96 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 1pwuB1 ALA 96 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.37 1pwuB1 LEU 97 H 0.02 0.17 0.21 -0.55 8.37 8.23 1pwuB1 LEU 97 HA 0.05 0.15 0.78 -0.75 4.35 4.57 1pwuB1 LEU 97 HB2 0.01 -0.07 -0.16 -0.04 1.64 1.38 1pwuB1 LEU 97 HB3 0.01 0.04 -0.16 -0.04 1.64 1.49 1pwuB1 LEU 97 HG 0.00 0.19 -0.60 -0.04 1.64 1.19 1pwuB1 LEU 97 HD13 -0.08 -0.05 -0.19 -0.04 0.93 0.58 1pwuB1 LEU 97 HD23 0.06 0.06 -0.08 -0.04 0.89 0.89 1pwuB1 SER 98 H 0.04 0.17 0.14 -0.55 8.46 8.27 1pwuB1 SER 98 HA 0.02 0.14 0.73 -0.75 4.49 4.62 1pwuB1 SER 98 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 1pwuB1 SER 98 HB3 0.03 0.09 0.14 -0.04 3.93 4.15 1pwuB1 GLU 99 H 0.02 0.20 0.16 -0.55 8.60 8.43 1pwuB1 GLU 99 HA 0.02 0.12 0.33 -0.75 4.29 4.01 1pwuB1 GLU 99 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1pwuB1 GLU 99 HB3 0.02 0.04 0.02 -0.04 1.99 2.02 1pwuB1 GLU 99 HG2 0.02 0.00 0.14 -0.04 2.34 2.46 1pwuB1 GLU 99 HG3 0.02 0.03 0.06 -0.04 2.34 2.40 1pwuB1 ASP 100 H 0.02 0.08 -0.17 -0.55 8.40 7.79 1pwuB1 ASP 100 HA 0.02 0.12 0.46 -0.75 4.63 4.48 1pwuB1 ASP 100 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1pwuB1 ASP 100 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 1pwuB1 LYS 101 H 0.02 0.24 -0.37 -0.55 8.42 7.75 1pwuB1 LYS 101 HA 0.04 0.15 0.53 -0.75 4.32 4.28 1pwuB1 LYS 101 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1pwuB1 LYS 101 HB3 0.07 -0.04 0.12 -0.04 1.79 1.90 1pwuB1 LYS 101 HG2 0.04 -0.20 0.19 -0.04 1.46 1.45 1pwuB1 LYS 101 HG3 0.03 0.24 0.11 -0.04 1.46 1.79 1pwuB1 LYS 101 HD2 0.07 -0.06 0.16 -0.04 1.69 1.83 1pwuB1 LYS 101 HD3 0.14 0.09 0.06 -0.04 1.68 1.93 1pwuB1 LYS 101 HE2 0.07 0.04 0.06 -0.04 2.99 3.11 1pwuB1 LYS 101 HE3 0.05 -0.09 0.10 -0.04 2.99 3.00 1pwuB1 LYS 102 H 0.00 0.27 -0.47 -0.55 8.42 7.66 1pwuB1 LYS 102 HA -0.07 -0.01 0.46 -0.75 4.32 3.95 1pwuB1 LYS 102 HB2 0.02 0.12 0.17 -0.04 1.87 2.13 1pwuB1 LYS 102 HB3 0.04 -0.08 0.12 -0.04 1.79 1.82 1pwuB1 LYS 102 HG2 0.02 -0.12 0.03 -0.04 1.46 1.35 1pwuB1 LYS 102 HG3 -0.04 0.04 -0.09 -0.04 1.46 1.33 1pwuB1 LYS 102 HD2 0.01 0.02 -0.21 -0.04 1.69 1.47 1pwuB1 LYS 102 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.63 1pwuB1 LYS 102 HE2 0.07 -0.06 -0.02 -0.04 2.99 2.94 1pwuB1 LYS 102 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.85 1pwuB1 LYS 103 H 0.01 0.40 -0.78 -0.55 8.42 7.49 1pwuB1 LYS 103 HA 0.03 0.11 0.96 -0.75 4.32 4.66 1pwuB1 LYS 103 HB2 0.03 -0.08 0.05 -0.04 1.87 1.82 1pwuB1 LYS 103 HB3 0.03 0.17 0.16 -0.04 1.79 2.11 1pwuB1 LYS 103 HG2 0.04 -0.02 0.18 -0.04 1.46 1.62 1pwuB1 LYS 103 HG3 0.03 -0.08 0.04 -0.04 1.46 1.41 1pwuB1 LYS 103 HD2 0.04 -0.00 -0.13 -0.04 1.69 1.55 1pwuB1 LYS 103 HD3 0.05 0.12 -0.26 -0.04 1.68 1.55 1pwuB1 LYS 103 HE2 0.04 0.02 -0.03 -0.04 2.99 2.99 1pwuB1 LYS 103 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 1pwuB1 ILE 104 H 0.06 0.48 0.36 -0.55 8.25 8.60 1pwuB1 ILE 104 HA 0.07 0.33 1.13 -0.75 4.18 4.96 1pwuB1 ILE 104 HB 0.16 -0.12 -0.25 -0.04 1.89 1.64 1pwuB1 ILE 104 HG12 -0.04 0.19 -0.24 -0.04 1.49 1.35 1pwuB1 ILE 104 HG13 0.01 -0.13 -0.82 -0.04 1.21 0.23 1pwuB1 ILE 104 HG23 0.13 0.00 -0.04 -0.04 0.93 0.99 1pwuB1 ILE 104 HD13 -0.00 -0.04 -0.31 -0.04 0.88 0.48 1pwuB1 LYS 105 H 0.13 0.30 0.09 -0.55 8.42 8.38 1pwuB1 LYS 105 HA 0.09 0.30 0.51 -0.75 4.32 4.46 1pwuB1 LYS 105 HB2 0.10 -0.05 0.01 -0.04 1.87 1.89 1pwuB1 LYS 105 HB3 0.09 0.01 -0.12 -0.04 1.79 1.72 1pwuB1 LYS 105 HG2 0.07 0.09 -0.14 -0.04 1.46 1.43 1pwuB1 LYS 105 HG3 0.07 -0.06 -0.30 -0.04 1.46 1.13 1pwuB1 LYS 105 HD2 0.07 -0.07 -0.05 -0.04 1.69 1.60 1pwuB1 LYS 105 HD3 0.07 0.04 0.03 -0.04 1.68 1.77 1pwuB1 LYS 105 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.92 1pwuB1 LYS 105 HE3 0.05 -0.06 0.00 -0.04 2.99 2.94 1pwuB1 ASP 106 H 0.11 0.67 0.07 -0.55 8.40 8.70 1pwuB1 ASP 106 HA 0.17 0.15 0.43 -0.75 4.63 4.62 1pwuB1 ASP 106 HB2 0.15 -0.06 0.17 -0.04 2.71 2.93 1pwuB1 ASP 106 HB3 0.14 0.09 0.06 -0.04 2.70 2.96 1pwuB1 ILE 107 H -0.08 0.13 0.14 -0.55 8.25 7.88 1pwuB1 ILE 107 HA -1.18 0.15 0.33 -0.75 4.18 2.72 1pwuB1 ILE 107 HB -0.41 -0.02 0.09 -0.04 1.89 1.51 1pwuB1 ILE 107 HG12 -0.97 0.04 0.10 -0.04 1.49 0.61 1pwuB1 ILE 107 HG13 -0.29 0.02 -0.04 -0.04 1.21 0.85 1pwuB1 ILE 107 HG23 -0.42 -0.01 -0.10 -0.04 0.93 0.35 1pwuB1 ILE 107 HD13 -0.39 0.02 -0.08 -0.04 0.88 0.39 1pwuB1 TYR 108 H 0.11 -0.13 -0.58 -0.55 8.29 7.14 1pwuB1 TYR 108 HA -0.00 0.32 0.81 -0.75 4.56 4.93 1pwuB1 TYR 108 HB2 0.01 -0.13 -0.00 -0.04 3.06 2.89 1pwuB1 TYR 108 HB3 0.02 0.05 0.07 -0.04 2.98 3.08 1pwuB1 TYR 108 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 1pwuB1 TYR 108 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 1pwuB1 GLY 109 H 0.06 0.46 -0.23 -0.55 8.43 8.18 1pwuB1 GLY 109 HA2 0.07 0.06 0.21 -0.51 4.01 3.84 1pwuB1 GLY 109 HA3 0.08 0.21 0.78 -0.51 4.01 4.57 1pwuB1 LYS 110 H 0.11 -0.02 -0.23 -0.55 8.42 7.72 1pwuB1 LYS 110 HA 0.05 0.06 0.43 -0.75 4.32 4.11 1pwuB1 LYS 110 HB2 0.07 -0.11 0.07 -0.04 1.87 1.85 1pwuB1 LYS 110 HB3 0.03 0.10 0.05 -0.04 1.79 1.93 1pwuB1 LYS 110 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 1pwuB1 LYS 110 HG3 0.08 -0.07 -0.06 -0.04 1.46 1.37 1pwuB1 LYS 110 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 1pwuB1 LYS 110 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.65 1pwuB1 LYS 110 HE2 -0.20 -0.02 -0.03 -0.04 2.99 2.71 1pwuB1 LYS 110 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.77 1pwuB1 ASP 111 H 0.04 0.06 0.24 -0.55 8.40 8.19 1pwuB1 ASP 111 HA 0.06 0.39 0.74 -0.75 4.63 5.07 1pwuB1 ASP 111 HB2 0.03 -0.08 0.14 -0.04 2.71 2.75 1pwuB1 ASP 111 HB3 0.04 0.00 0.16 -0.04 2.70 2.86 1pwuB1 ALA 112 H 0.07 0.47 0.32 -0.55 8.40 8.70 1pwuB1 ALA 112 HA 0.04 0.08 0.43 -0.75 4.34 4.14 1pwuB1 ALA 112 HB3 0.06 0.02 -0.15 -0.04 1.41 1.29 1pwuB1 LEU 113 H 0.07 0.19 0.11 -0.55 8.37 8.19 1pwuB1 LEU 113 HA 0.07 0.37 1.04 -0.75 4.35 5.08 1pwuB1 LEU 113 HB2 0.06 -0.06 0.12 -0.04 1.64 1.72 1pwuB1 LEU 113 HB3 0.10 -0.03 0.08 -0.04 1.64 1.76 1pwuB1 LEU 113 HG 0.04 -0.08 -0.33 -0.04 1.64 1.23 1pwuB1 LEU 113 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1pwuB1 LEU 113 HD23 0.04 0.06 0.13 -0.04 0.89 1.08 1pwuB1 LEU 114 H 0.04 0.45 0.07 -0.55 8.37 8.39 1pwuB1 LEU 114 HA -0.01 0.08 0.24 -0.75 4.35 3.91 1pwuB1 LEU 114 HB2 -0.11 -0.09 0.08 -0.04 1.64 1.48 1pwuB1 LEU 114 HB3 -0.21 0.02 -0.11 -0.04 1.64 1.30 1pwuB1 LEU 114 HG -0.12 0.06 0.01 -0.04 1.64 1.54 1pwuB1 LEU 114 HD13 -0.30 0.05 -0.15 -0.04 0.93 0.49 1pwuB1 LEU 114 HD23 -0.52 0.03 -0.09 -0.04 0.89 0.28 1pwuB1 HIS 115 H 0.16 0.13 -0.16 -0.55 8.41 7.99 1pwuB1 HIS 115 HA 0.03 -0.06 0.31 -0.75 4.63 4.15 1pwuB1 HIS 115 HB2 0.02 -0.08 0.04 -0.04 3.26 3.20 1pwuB1 HIS 115 HB3 0.02 0.04 -0.10 -0.04 3.20 3.13 1pwuB1 HIS 115 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 1pwuB1 HIS 115 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1pwuB1 GLU 116 H 0.16 0.11 -0.18 -0.55 8.60 8.14 1pwuB1 GLU 116 HA 0.11 0.23 0.82 -0.75 4.29 4.69 1pwuB1 GLU 116 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 1pwuB1 GLU 116 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 1pwuB1 GLU 116 HG2 0.06 -0.04 0.07 -0.04 2.34 2.39 1pwuB1 GLU 116 HG3 0.03 0.01 -0.11 -0.04 2.34 2.23 1pwuB1 HIS 117 H 0.21 0.28 -0.49 -0.55 8.41 7.87 1pwuB1 HIS 117 HA 0.25 -0.01 0.42 -0.75 4.63 4.53 1pwuB1 HIS 117 HB2 0.07 0.10 -0.00 -0.04 3.26 3.39 1pwuB1 HIS 117 HB3 0.07 0.08 -0.04 -0.04 3.20 3.26 1pwuB1 HIS 117 HD2 0.06 -0.03 -0.21 -0.04 6.97 6.74 1pwuB1 HIS 117 HE1 -0.59 0.00 0.03 -0.04 7.75 7.14 1pwuB1 TYR 118 H 1.40 0.01 0.20 -0.55 8.29 9.35 1pwuB1 TYR 118 HA 0.14 0.27 1.00 -0.75 4.56 5.22 1pwuB1 TYR 118 HB2 0.16 -0.04 0.12 -0.04 3.06 3.26 1pwuB1 TYR 118 HB3 0.12 0.07 -0.03 -0.04 2.98 3.10 1pwuB1 TYR 118 HD2 0.13 -0.04 0.05 -0.04 7.15 7.24 1pwuB1 TYR 118 HE2 -0.03 0.02 0.05 -0.04 6.85 6.86 1pwuB1 VAL 119 H -0.24 0.04 0.15 -0.55 8.24 7.64 1pwuB1 VAL 119 HA -0.05 0.45 1.10 -0.75 4.13 4.88 1pwuB1 VAL 119 HB -0.22 -0.04 -0.18 -0.04 2.12 1.64 1pwuB1 VAL 119 HG13 -0.46 -0.04 -0.09 -0.04 0.97 0.34 1pwuB1 VAL 119 HG23 -0.12 0.02 -0.08 -0.04 0.95 0.74 1pwuB1 TYR 120 H -0.00 0.72 0.34 -0.55 8.29 8.79 1pwuB1 TYR 120 HA -0.15 0.06 0.56 -0.75 4.56 4.27 1pwuB1 TYR 120 HB2 -0.14 0.05 -0.26 -0.04 3.06 2.67 1pwuB1 TYR 120 HB3 -0.06 -0.02 -0.12 -0.04 2.98 2.74 1pwuB1 TYR 120 HD2 -0.05 0.00 -0.06 -0.04 7.15 7.00 1pwuB1 TYR 120 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1pwuB1 ALA 121 H -0.71 0.23 0.13 -0.55 8.40 7.51 1pwuB1 ALA 121 HA -0.24 0.37 1.18 -0.75 4.34 4.90 1pwuB1 ALA 121 HB3 -0.21 -0.01 0.01 -0.04 1.41 1.16 1pwuB1 LYS 122 H -0.21 0.38 0.25 -0.55 8.42 8.29 1pwuB1 LYS 122 HA -0.29 -0.04 0.59 -0.75 4.32 3.83 1pwuB1 LYS 122 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1pwuB1 LYS 122 HB3 -0.02 0.06 0.19 -0.04 1.79 1.97 1pwuB1 LYS 122 HG2 0.00 0.12 -0.42 -0.04 1.46 1.12 1pwuB1 LYS 122 HG3 0.05 -0.10 -0.04 -0.04 1.46 1.33 1pwuB1 LYS 122 HD2 0.05 -0.10 -0.10 -0.04 1.69 1.50 1pwuB1 LYS 122 HD3 0.07 0.09 0.02 -0.04 1.68 1.82 1pwuB1 LYS 122 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1pwuB1 LYS 122 HE3 0.03 -0.01 -0.16 -0.04 2.99 2.80 1pwuB1 GLU 123 H -0.08 0.03 0.14 -0.55 8.60 8.14 1pwuB1 GLU 123 HA -0.08 0.11 0.40 -0.75 4.29 3.97 1pwuB1 GLU 123 HB2 -0.05 0.02 0.16 -0.04 2.09 2.19 1pwuB1 GLU 123 HB3 -0.00 -0.09 0.22 -0.04 1.99 2.07 1pwuB1 GLU 123 HG2 -0.01 0.10 0.11 -0.04 2.34 2.50 1pwuB1 GLU 123 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 1pwuB1 GLY 124 H 0.03 0.01 0.10 -0.55 8.43 8.03 1pwuB1 GLY 124 HA2 0.15 -0.00 0.33 -0.51 4.01 3.98 1pwuB1 GLY 124 HA3 0.08 0.03 0.27 -0.51 4.01 3.88 1pwuB1 TYR 125 H 0.23 0.08 0.06 -0.55 8.29 8.11 1pwuB1 TYR 125 HA -0.02 0.29 0.99 -0.75 4.56 5.07 1pwuB1 TYR 125 HB2 -0.01 -0.09 0.19 -0.04 3.06 3.10 1pwuB1 TYR 125 HB3 -0.02 0.06 0.24 -0.04 2.98 3.21 1pwuB1 TYR 125 HD2 -0.02 -0.11 -0.14 -0.04 7.15 6.84 1pwuB1 TYR 125 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1pwuB1 GLU 126 H -0.03 0.38 -0.30 -0.55 8.60 8.10 1pwuB1 GLU 126 HA -0.01 0.11 0.42 -0.75 4.29 4.05 1pwuB1 GLU 126 HB2 0.04 -0.13 -0.34 -0.04 2.09 1.62 1pwuB1 GLU 126 HB3 0.03 -0.01 0.08 -0.04 1.99 2.04 1pwuB1 GLU 126 HG2 0.03 -0.10 0.03 -0.04 2.34 2.25 1pwuB1 GLU 126 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 1pwuB1 PRO 127 HA -0.03 0.20 0.47 -0.51 4.44 4.58 1pwuB1 PRO 127 HB2 -0.42 -0.04 -0.16 -0.04 2.28 1.62 1pwuB1 PRO 127 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.91 1pwuB1 PRO 127 HG2 -0.23 0.09 -0.05 -0.04 2.03 1.80 1pwuB1 PRO 127 HG3 -0.17 0.12 0.10 -0.04 2.03 2.05 1pwuB1 PRO 127 HD2 -0.15 0.23 -0.11 -0.04 3.68 3.60 1pwuB1 PRO 127 HD3 -0.14 -0.07 0.05 -0.04 3.65 3.45 1pwuB1 VAL 128 H 0.03 0.32 0.32 -0.55 8.24 8.36 1pwuB1 VAL 128 HA 0.03 0.25 0.96 -0.75 4.13 4.61 1pwuB1 VAL 128 HB 0.19 -0.09 0.04 -0.04 2.12 2.21 1pwuB1 VAL 128 HG13 0.13 0.11 -0.09 -0.04 0.97 1.07 1pwuB1 VAL 128 HG23 0.06 -0.01 0.10 -0.04 0.95 1.06 1pwuB1 LEU 129 H 0.03 0.91 0.49 -0.55 8.37 9.26 1pwuB1 LEU 129 HA -0.06 0.18 1.11 -0.75 4.35 4.83 1pwuB1 LEU 129 HB2 -0.09 -0.00 -0.08 -0.04 1.64 1.42 1pwuB1 LEU 129 HB3 -0.03 -0.05 0.16 -0.04 1.64 1.69 1pwuB1 LEU 129 HG -0.17 -0.03 -0.11 -0.04 1.64 1.28 1pwuB1 LEU 129 HD13 -0.06 -0.02 -0.24 -0.04 0.93 0.56 1pwuB1 LEU 129 HD23 -0.11 0.04 -0.14 -0.04 0.89 0.63 1pwuB1 VAL 130 H -0.01 0.79 0.37 -0.55 8.24 8.84 1pwuB1 VAL 130 HA 0.02 0.22 1.15 -0.75 4.13 4.77 1pwuB1 VAL 130 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 1pwuB1 VAL 130 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 1pwuB1 VAL 130 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.79 1pwuB1 ILE 131 H 0.03 0.75 0.46 -0.55 8.25 8.94 1pwuB1 ILE 131 HA 0.05 0.31 1.15 -0.75 4.18 4.93 1pwuB1 ILE 131 HB 0.06 -0.06 -0.00 -0.04 1.89 1.85 1pwuB1 ILE 131 HG12 -0.04 0.02 -0.21 -0.04 1.49 1.23 1pwuB1 ILE 131 HG13 -0.01 -0.00 -0.47 -0.04 1.21 0.69 1pwuB1 ILE 131 HG23 0.11 0.02 -0.02 -0.04 0.93 0.99 1pwuB1 ILE 131 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1pwuB1 GLN 132 H 0.17 0.43 0.33 -0.55 8.47 8.86 1pwuB1 GLN 132 HA 0.10 0.47 0.85 -0.75 4.36 5.03 1pwuB1 GLN 132 HB2 0.20 -0.13 0.22 -0.04 2.15 2.40 1pwuB1 GLN 132 HB3 0.10 -0.02 0.07 -0.04 2.02 2.13 1pwuB1 GLN 132 HG2 0.10 0.12 0.08 -0.04 2.40 2.66 1pwuB1 GLN 132 HG3 0.17 0.00 0.19 -0.04 2.39 2.71 1pwuB1 GLN 132 HE21 0.08 -0.12 -0.06 -0.04 6.97 6.83 1pwuB1 GLN 132 HE22 0.08 0.60 0.06 -0.04 7.69 8.39 1pwuB1 SER 133 H 0.07 0.26 -0.11 -0.55 8.46 8.13 1pwuB1 SER 133 HA 0.10 0.02 0.38 -0.75 4.49 4.24 1pwuB1 SER 133 HB2 0.03 0.01 -0.03 -0.04 3.95 3.93 1pwuB1 SER 133 HB3 0.05 0.01 -0.09 -0.04 3.93 3.86 1pwuB1 SER 134 H -0.03 0.21 0.24 -0.55 8.46 8.33 1pwuB1 SER 134 HA -0.12 0.12 0.45 -0.75 4.49 4.18 1pwuB1 SER 134 HB2 -0.44 0.06 -0.03 -0.04 3.95 3.49 1pwuB1 SER 134 HB3 -0.30 -0.41 0.25 -0.04 3.93 3.43 1pwuB1 GLU 135 H -0.34 -0.06 0.24 -0.55 8.60 7.89 1pwuB1 GLU 135 HA -0.30 0.14 0.52 -0.75 4.29 3.89 1pwuB1 GLU 135 HB2 -0.09 0.15 -0.24 -0.04 2.09 1.86 1pwuB1 GLU 135 HB3 -0.10 0.01 -0.06 -0.04 1.99 1.81 1pwuB1 GLU 135 HG2 -0.03 0.04 0.03 -0.04 2.34 2.33 1pwuB1 GLU 135 HG3 -0.04 -0.05 0.15 -0.04 2.34 2.36 1pwuB1 ASP 136 H -0.35 0.04 0.20 -0.55 8.40 7.75 1pwuB1 ASP 136 HA -0.07 0.14 0.51 -0.75 4.63 4.46 1pwuB1 ASP 136 HB2 -0.09 0.06 0.03 -0.04 2.71 2.66 1pwuB1 ASP 136 HB3 -0.06 0.03 0.16 -0.04 2.70 2.79 1pwuB1 TYR 137 H -0.33 -0.03 -0.53 -0.55 8.29 6.85 1pwuB1 TYR 137 HA 0.01 0.06 0.20 -0.75 4.56 4.07 1pwuB1 TYR 137 HB2 0.01 0.02 -0.09 -0.04 3.06 2.96 1pwuB1 TYR 137 HB3 -0.00 0.10 -0.13 -0.04 2.98 2.91 1pwuB1 TYR 137 HD2 0.02 0.03 -0.17 -0.04 7.15 6.99 1pwuB1 TYR 137 HE2 0.08 0.02 -0.11 -0.04 6.85 6.80 1pwuB1 VAL 138 H 0.10 0.17 -0.30 -0.55 8.24 7.66 1pwuB1 VAL 138 HA 0.08 0.09 0.28 -0.75 4.13 3.82 1pwuB1 VAL 138 HB 0.03 -0.08 0.08 -0.04 2.12 2.12 1pwuB1 VAL 138 HG13 0.03 0.01 -0.11 -0.04 0.97 0.87 1pwuB1 VAL 138 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1pwuB1 GLU 139 H 0.03 0.05 -0.12 -0.55 8.60 8.02 1pwuB1 GLU 139 HA 0.03 0.17 0.68 -0.75 4.29 4.42 1pwuB1 GLU 139 HB2 0.01 -0.04 0.13 -0.04 2.09 2.14 1pwuB1 GLU 139 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 1pwuB1 GLU 139 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 1pwuB1 GLU 139 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1pwuB1 ASN 140 H 0.03 0.60 0.08 -0.55 8.53 8.70 1pwuB1 ASN 140 HA 0.04 0.06 0.57 -0.75 4.76 4.67 1pwuB1 ASN 140 HB2 -0.00 0.01 0.16 -0.04 2.88 3.00 1pwuB1 ASN 140 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 1pwuB1 ASN 140 HD21 0.04 0.11 -0.03 -0.04 7.03 7.11 1pwuB1 ASN 140 HD22 0.06 -0.19 -0.29 -0.04 7.74 7.28 1pwuB1 THR 141 H 0.08 0.52 0.28 -0.55 8.28 8.61 1pwuB1 THR 141 HA 0.11 0.15 0.36 -0.75 4.39 4.26 1pwuB1 THR 141 HB 0.34 -0.06 0.09 -0.04 4.32 4.65 1pwuB1 THR 141 HG23 0.07 0.09 0.08 -0.04 1.22 1.41 1pwuB1 GLU 142 H 0.10 0.07 -0.44 -0.55 8.60 7.78 1pwuB1 GLU 142 HA 0.14 0.14 0.47 -0.75 4.29 4.28 1pwuB1 GLU 142 HB2 0.08 -0.01 0.05 -0.04 2.09 2.17 1pwuB1 GLU 142 HB3 0.09 0.03 -0.10 -0.04 1.99 1.96 1pwuB1 GLU 142 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 1pwuB1 GLU 142 HG3 0.25 -0.01 0.04 -0.04 2.34 2.58 1pwuB1 LYS 143 H 0.10 0.37 -0.22 -0.55 8.42 8.12 1pwuB1 LYS 143 HA 0.39 0.08 0.51 -0.75 4.32 4.55 1pwuB1 LYS 143 HB2 0.17 0.21 0.05 -0.04 1.87 2.26 1pwuB1 LYS 143 HB3 0.37 -0.02 -0.06 -0.04 1.79 2.04 1pwuB1 LYS 143 HG2 -0.48 0.03 -0.01 -0.04 1.46 0.96 1pwuB1 LYS 143 HG3 -0.07 -0.05 -0.03 -0.04 1.46 1.28 1pwuB1 LYS 143 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.54 1pwuB1 LYS 143 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 1pwuB1 LYS 143 HE2 -0.17 -0.03 0.01 -0.04 2.99 2.75 1pwuB1 LYS 143 HE3 -0.42 0.05 -0.01 -0.04 2.99 2.57 1pwuB1 ALA 144 H 0.06 0.31 -0.16 -0.55 8.40 8.07 1pwuB1 ALA 144 HA -0.34 0.04 0.43 -0.75 4.34 3.71 1pwuB1 ALA 144 HB3 -0.13 0.06 0.05 -0.04 1.41 1.35 1pwuB1 LEU 145 H -0.07 0.48 -0.15 -0.55 8.37 8.08 1pwuB1 LEU 145 HA -0.05 0.09 0.33 -0.75 4.35 3.96 1pwuB1 LEU 145 HB2 -0.39 0.22 0.17 -0.04 1.64 1.61 1pwuB1 LEU 145 HB3 -0.21 0.00 -0.01 -0.04 1.64 1.38 1pwuB1 LEU 145 HG -0.97 0.02 -0.03 -0.04 1.64 0.63 1pwuB1 LEU 145 HD13 -0.82 -0.00 -0.05 -0.04 0.93 0.01 1pwuB1 LEU 145 HD23 -0.28 -0.00 -0.12 -0.04 0.89 0.44 1pwuB1 ASN 146 H 0.01 0.28 -0.50 -0.55 8.53 7.78 1pwuB1 ASN 146 HA 0.07 0.02 0.42 -0.75 4.76 4.52 1pwuB1 ASN 146 HB2 0.17 0.16 0.14 -0.04 2.88 3.32 1pwuB1 ASN 146 HB3 -0.01 -0.00 -0.04 -0.04 2.79 2.70 1pwuB1 ASN 146 HD21 0.19 -0.14 0.06 -0.04 7.03 7.10 1pwuB1 ASN 146 HD22 0.18 0.48 0.13 -0.04 7.74 8.50 1pwuB1 VAL 147 H -0.13 0.38 -0.18 -0.55 8.24 7.76 1pwuB1 VAL 147 HA -0.12 0.04 0.41 -0.75 4.13 3.70 1pwuB1 VAL 147 HB -0.49 0.10 0.11 -0.04 2.12 1.81 1pwuB1 VAL 147 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 1pwuB1 VAL 147 HG23 -0.19 0.09 0.05 -0.04 0.95 0.85 1pwuB1 TYR 148 H -0.20 0.61 -0.09 -0.55 8.29 8.06 1pwuB1 TYR 148 HA 0.08 0.01 0.37 -0.75 4.56 4.27 1pwuB1 TYR 148 HB2 -0.02 0.13 0.14 -0.04 3.06 3.27 1pwuB1 TYR 148 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 1pwuB1 TYR 148 HD2 -0.04 -0.07 -0.14 -0.04 7.15 6.86 1pwuB1 TYR 148 HE2 -0.05 -0.00 -0.15 -0.04 6.85 6.60 1pwuB1 TYR 149 H 0.24 0.51 -0.23 -0.55 8.29 8.26 1pwuB1 TYR 149 HA 0.16 0.10 0.43 -0.75 4.56 4.49 1pwuB1 TYR 149 HB2 0.03 0.03 0.10 -0.04 3.06 3.18 1pwuB1 TYR 149 HB3 0.01 0.07 0.16 -0.04 2.98 3.18 1pwuB1 TYR 149 HD2 0.05 0.04 -0.17 -0.04 7.15 7.03 1pwuB1 TYR 149 HE2 0.05 0.06 -0.06 -0.04 6.85 6.86 1pwuB1 GLU 150 H 0.08 0.39 -0.50 -0.55 8.60 8.02 1pwuB1 GLU 150 HA -0.21 0.05 0.51 -0.75 4.29 3.89 1pwuB1 GLU 150 HB2 -0.03 0.15 0.15 -0.04 2.09 2.32 1pwuB1 GLU 150 HB3 -0.08 0.07 0.02 -0.04 1.99 1.96 1pwuB1 GLU 150 HG2 -0.10 -0.06 -0.16 -0.04 2.34 1.98 1pwuB1 GLU 150 HG3 -0.15 -0.03 -0.03 -0.04 2.34 2.10 1pwuB1 ILE 151 H 0.04 0.45 -0.07 -0.55 8.25 8.13 1pwuB1 ILE 151 HA -0.16 0.03 0.43 -0.75 4.18 3.73 1pwuB1 ILE 151 HB 0.23 0.12 0.14 -0.04 1.89 2.34 1pwuB1 ILE 151 HG12 -0.11 -0.03 -0.04 -0.04 1.49 1.27 1pwuB1 ILE 151 HG13 0.00 0.13 -0.04 -0.04 1.21 1.26 1pwuB1 ILE 151 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1pwuB1 ILE 151 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 1pwuB1 GLY 152 H 0.08 0.57 -0.27 -0.55 8.43 8.26 1pwuB1 GLY 152 HA2 -0.45 -0.01 0.38 -0.51 4.01 3.42 1pwuB1 GLY 152 HA3 0.04 0.13 0.34 -0.51 4.01 4.00 1pwuB1 LYS 153 H -0.22 0.38 -0.37 -0.55 8.42 7.66 1pwuB1 LYS 153 HA -0.16 0.04 0.45 -0.75 4.32 3.89 1pwuB1 LYS 153 HB2 -0.24 0.21 0.15 -0.04 1.87 1.94 1pwuB1 LYS 153 HB3 -0.17 -0.05 -0.02 -0.04 1.79 1.51 1pwuB1 LYS 153 HG2 -0.22 -0.05 0.00 -0.04 1.46 1.15 1pwuB1 LYS 153 HG3 -0.59 0.15 0.07 -0.04 1.46 1.06 1pwuB1 LYS 153 HD2 -0.21 0.02 0.04 -0.04 1.69 1.49 1pwuB1 LYS 153 HD3 -0.12 -0.04 0.01 -0.04 1.68 1.49 1pwuB1 LYS 153 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1pwuB1 LYS 153 HE3 -0.57 0.03 -0.04 -0.04 2.99 2.38 1pwuB1 ILE 154 H -0.19 0.37 -0.32 -0.55 8.25 7.56 1pwuB1 ILE 154 HA -0.14 0.06 0.49 -0.75 4.18 3.83 1pwuB1 ILE 154 HB -0.28 0.17 0.18 -0.04 1.89 1.92 1pwuB1 ILE 154 HG12 -0.18 -0.00 -0.03 -0.04 1.49 1.23 1pwuB1 ILE 154 HG13 -0.22 0.27 0.09 -0.04 1.21 1.31 1pwuB1 ILE 154 HG23 -0.33 -0.01 -0.15 -0.04 0.93 0.40 1pwuB1 ILE 154 HD13 -0.46 -0.02 -0.09 -0.04 0.88 0.27 1pwuB1 LEU 155 H -0.21 0.67 -0.04 -0.55 8.37 8.24 1pwuB1 LEU 155 HA -0.13 0.00 0.36 -0.75 4.35 3.83 1pwuB1 LEU 155 HB2 -0.30 0.08 0.09 -0.04 1.64 1.47 1pwuB1 LEU 155 HB3 -0.23 0.13 0.15 -0.04 1.64 1.64 1pwuB1 LEU 155 HG -0.01 -0.03 -0.17 -0.04 1.64 1.38 1pwuB1 LEU 155 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1pwuB1 LEU 155 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.59 1pwuB1 SER 156 H -0.19 0.61 -0.11 -0.55 8.46 8.22 1pwuB1 SER 156 HA -0.53 0.06 0.62 -0.75 4.49 3.88 1pwuB1 SER 156 HB2 -0.68 -0.05 0.10 -0.04 3.95 3.28 1pwuB1 SER 156 HB3 -0.47 -0.00 0.09 -0.04 3.93 3.50 1pwuB1 ARG 157 H -0.17 0.46 -0.13 -0.55 8.46 8.07 1pwuB1 ARG 157 HA -0.12 0.14 0.81 -0.75 4.34 4.42 1pwuB1 ARG 157 HB2 -0.10 -0.11 0.08 -0.04 1.90 1.72 1pwuB1 ARG 157 HB3 -0.11 0.35 0.22 -0.04 1.80 2.22 1pwuB1 ARG 157 HG2 -0.07 0.04 -0.26 -0.04 1.67 1.34 1pwuB1 ARG 157 HG3 -0.06 -0.07 0.02 -0.04 1.67 1.52 1pwuB1 ARG 157 HD2 -0.04 -0.08 -0.01 -0.04 3.22 3.05 1pwuB1 ARG 157 HD3 -0.06 -0.04 -0.00 -0.04 3.22 3.07 1pwuB1 ASP 158 H -0.12 0.43 0.16 -0.55 8.40 8.32 1pwuB1 ASP 158 HA -0.12 0.14 0.74 -0.75 4.63 4.63 1pwuB1 ASP 158 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 1pwuB1 ASP 158 HB3 -0.08 0.03 0.05 -0.04 2.70 2.66 1pwuB1 ILE 159 H -0.10 0.37 0.01 -0.55 8.25 7.98 1pwuB1 ILE 159 HA -0.05 0.23 0.80 -0.75 4.18 4.41 1pwuB1 ILE 159 HB -0.07 0.10 0.22 -0.04 1.89 2.10 1pwuB1 ILE 159 HG12 -0.02 -0.01 -0.23 -0.04 1.49 1.19 1pwuB1 ILE 159 HG13 -0.06 -0.10 -0.16 -0.04 1.21 0.85 1pwuB1 ILE 159 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1pwuB1 ILE 159 HD13 0.09 0.01 -0.26 -0.04 0.88 0.68 1pwuB1 LEU 160 H -0.14 0.85 0.19 -0.55 8.37 8.72 1pwuB1 LEU 160 HA -0.08 -0.01 0.29 -0.75 4.35 3.79 1pwuB1 LEU 160 HB2 -0.33 0.14 0.10 -0.04 1.64 1.52 1pwuB1 LEU 160 HB3 -0.23 -0.15 -0.21 -0.04 1.64 1.01 1pwuB1 LEU 160 HG -0.14 0.16 0.03 -0.04 1.64 1.65 1pwuB1 LEU 160 HD13 -0.50 -0.05 -0.14 -0.04 0.93 0.20 1pwuB1 LEU 160 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 1pwuB1 SER 161 H -0.11 0.14 -0.64 -0.55 8.46 7.30 1pwuB1 SER 161 HA -0.07 0.07 0.48 -0.75 4.49 4.21 1pwuB1 SER 161 HB2 -0.03 -0.11 0.07 -0.04 3.95 3.83 1pwuB1 SER 161 HB3 -0.08 0.09 0.11 -0.04 3.93 4.01 1pwuB1 LYS 162 H -0.05 0.51 -0.40 -0.55 8.42 7.93 1pwuB1 LYS 162 HA 0.00 0.04 0.47 -0.75 4.32 4.07 1pwuB1 LYS 162 HB2 -0.02 0.09 0.04 -0.04 1.87 1.94 1pwuB1 LYS 162 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 1pwuB1 LYS 162 HG2 -0.04 0.05 0.02 -0.04 1.46 1.45 1pwuB1 LYS 162 HG3 -0.03 -0.01 0.12 -0.04 1.46 1.50 1pwuB1 LYS 162 HD2 0.06 -0.06 0.06 -0.04 1.69 1.71 1pwuB1 LYS 162 HD3 0.07 -0.07 -0.02 -0.04 1.68 1.62 1pwuB1 LYS 162 HE2 -0.06 -0.00 0.07 -0.04 2.99 2.96 1pwuB1 LYS 162 HE3 0.14 -0.09 0.04 -0.04 2.99 3.04 1pwuB1 ILE 163 H -0.05 0.33 -0.51 -0.55 8.25 7.48 1pwuB1 ILE 163 HA -0.05 0.24 0.88 -0.75 4.18 4.49 1pwuB1 ILE 163 HB -0.05 -0.06 0.10 -0.04 1.89 1.84 1pwuB1 ILE 163 HG12 -0.04 0.03 -0.05 -0.04 1.49 1.38 1pwuB1 ILE 163 HG13 -0.05 0.02 -0.14 -0.04 1.21 1.00 1pwuB1 ILE 163 HG23 -0.03 -0.00 -0.31 -0.04 0.93 0.54 1pwuB1 ILE 163 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1pwuB1 ASN 164 H -0.05 0.38 -0.26 -0.55 8.53 8.05 1pwuB1 ASN 164 HA -0.04 0.06 0.30 -0.75 4.76 4.33 1pwuB1 ASN 164 HB2 -0.13 0.25 -0.09 -0.04 2.88 2.87 1pwuB1 ASN 164 HB3 -0.18 -0.16 0.22 -0.04 2.79 2.62 1pwuB1 ASN 164 HD21 -0.05 -0.13 -0.11 -0.04 7.03 6.69 1pwuB1 ASN 164 HD22 -0.10 0.27 -0.29 -0.04 7.74 7.58 1pwuB1 GLN 165 H -0.07 0.59 -0.04 -0.55 8.47 8.41 1pwuB1 GLN 165 HA 0.01 0.00 0.45 -0.75 4.36 4.07 1pwuB1 GLN 165 HB2 -0.09 0.08 -0.06 -0.04 2.15 2.04 1pwuB1 GLN 165 HB3 -0.09 -0.15 0.02 -0.04 2.02 1.75 1pwuB1 GLN 165 HG2 0.00 -0.06 -0.11 -0.04 2.40 2.19 1pwuB1 GLN 165 HG3 -0.05 0.33 -0.43 -0.04 2.39 2.20 1pwuB1 GLN 165 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.88 1pwuB1 GLN 165 HE22 0.05 -0.11 -0.02 -0.04 7.69 7.57 1pwuB1 PRO 166 HA -0.06 0.01 0.35 -0.51 4.44 4.23 1pwuB1 PRO 166 HB2 0.03 -0.06 0.00 -0.04 2.28 2.21 1pwuB1 PRO 166 HB3 -0.41 0.03 0.08 -0.04 2.02 1.68 1pwuB1 PRO 166 HG2 -0.11 0.02 -0.04 -0.04 2.03 1.86 1pwuB1 PRO 166 HG3 -0.49 0.03 -0.02 -0.04 2.03 1.51 1pwuB1 PRO 166 HD2 -0.31 0.24 0.46 -0.04 3.68 4.02 1pwuB1 PRO 166 HD3 -0.73 0.05 0.09 -0.04 3.65 3.02 1pwuB1 TYR 167 H 0.18 -0.04 0.12 -0.55 8.29 8.00 1pwuB1 TYR 167 HA 0.02 0.29 0.77 -0.75 4.56 4.88 1pwuB1 TYR 167 HB2 -0.01 0.32 0.06 -0.04 3.06 3.40 1pwuB1 TYR 167 HB3 0.01 -0.04 0.27 -0.04 2.98 3.18 1pwuB1 TYR 167 HD2 -0.02 0.27 0.10 -0.04 7.15 7.46 1pwuB1 TYR 167 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.70 1pwuB1 GLN 168 H -0.11 0.33 0.19 -0.55 8.47 8.32 1pwuB1 GLN 168 HA -0.18 0.03 0.34 -0.75 4.36 3.80 1pwuB1 GLN 168 HB2 -0.14 0.05 0.19 -0.04 2.15 2.21 1pwuB1 GLN 168 HB3 0.05 0.06 0.22 -0.04 2.02 2.30 1pwuB1 GLN 168 HG2 -0.14 0.02 0.05 -0.04 2.40 2.29 1pwuB1 GLN 168 HG3 -0.04 0.01 -0.09 -0.04 2.39 2.23 1pwuB1 GLN 168 HE21 -0.06 0.05 0.00 -0.04 6.97 6.92 1pwuB1 GLN 168 HE22 -0.03 -0.01 0.04 -0.04 7.69 7.65 1pwuB1 LYS 169 H 0.15 0.13 -0.18 -0.55 8.42 7.97 1pwuB1 LYS 169 HA 0.13 0.10 0.42 -0.75 4.32 4.22 1pwuB1 LYS 169 HB2 0.17 0.02 0.11 -0.04 1.87 2.12 1pwuB1 LYS 169 HB3 0.27 -0.07 0.09 -0.04 1.79 2.04 1pwuB1 LYS 169 HG2 0.35 0.01 -0.14 -0.04 1.46 1.63 1pwuB1 LYS 169 HG3 0.17 0.04 0.03 -0.04 1.46 1.66 1pwuB1 LYS 169 HD2 0.12 -0.00 -0.04 -0.04 1.69 1.73 1pwuB1 LYS 169 HD3 0.15 0.00 -0.05 -0.04 1.68 1.75 1pwuB1 LYS 169 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1pwuB1 LYS 169 HE3 0.09 0.02 -0.03 -0.04 2.99 3.03 1pwuB1 PHE 170 H 0.28 0.09 -0.07 -0.55 8.34 8.10 1pwuB1 PHE 170 HA -0.18 0.06 0.42 -0.75 4.62 4.16 1pwuB1 PHE 170 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 1pwuB1 PHE 170 HB3 -0.06 0.10 0.01 -0.04 3.06 3.06 1pwuB1 PHE 170 HD2 -0.86 0.01 -0.08 -0.04 7.28 6.31 1pwuB1 PHE 170 HE2 -0.33 0.07 -0.03 -0.04 7.38 7.05 1pwuB1 PHE 170 HZ -0.09 0.05 -0.22 -0.04 7.32 7.02 1pwuB1 LEU 171 H 0.02 0.46 -0.21 -0.55 8.37 8.09 1pwuB1 LEU 171 HA -0.19 0.02 0.32 -0.75 4.35 3.75 1pwuB1 LEU 171 HB2 -0.07 0.08 0.02 -0.04 1.64 1.64 1pwuB1 LEU 171 HB3 -0.04 0.08 -0.06 -0.04 1.64 1.58 1pwuB1 LEU 171 HG -0.07 0.09 -0.27 -0.04 1.64 1.35 1pwuB1 LEU 171 HD13 -0.10 -0.00 -0.36 -0.04 0.93 0.43 1pwuB1 LEU 171 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 1pwuB1 ASP 172 H -0.03 0.46 -0.41 -0.55 8.40 7.87 1pwuB1 ASP 172 HA -0.01 0.00 0.43 -0.75 4.63 4.30 1pwuB1 ASP 172 HB2 0.04 0.31 0.24 -0.04 2.71 3.26 1pwuB1 ASP 172 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 1pwuB1 VAL 173 H -0.14 0.32 -0.10 -0.55 8.24 7.76 1pwuB1 VAL 173 HA -0.06 0.01 0.36 -0.75 4.13 3.68 1pwuB1 VAL 173 HB -0.70 0.09 0.11 -0.04 2.12 1.58 1pwuB1 VAL 173 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.55 1pwuB1 VAL 173 HG23 -0.07 0.04 0.05 -0.04 0.95 0.93 1pwuB1 LEU 174 H -0.48 0.55 -0.09 -0.55 8.37 7.81 1pwuB1 LEU 174 HA -0.03 0.00 0.35 -0.75 4.35 3.92 1pwuB1 LEU 174 HB2 -0.28 0.11 0.12 -0.04 1.64 1.55 1pwuB1 LEU 174 HB3 -0.42 -0.01 0.02 -0.04 1.64 1.18 1pwuB1 LEU 174 HG -0.99 0.20 -0.00 -0.04 1.64 0.81 1pwuB1 LEU 174 HD13 -0.48 -0.01 -0.06 -0.04 0.93 0.34 1pwuB1 LEU 174 HD23 -0.46 -0.01 -0.05 -0.04 0.89 0.32 1pwuB1 ASN 175 H 0.01 0.60 -0.16 -0.55 8.53 8.43 1pwuB1 ASN 175 HA 0.20 0.02 0.50 -0.75 4.76 4.72 1pwuB1 ASN 175 HB2 0.03 0.11 0.18 -0.04 2.88 3.15 1pwuB1 ASN 175 HB3 0.03 -0.03 0.03 -0.04 2.79 2.78 1pwuB1 ASN 175 HD21 0.03 0.24 0.04 -0.04 7.03 7.29 1pwuB1 ASN 175 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.61 1pwuB1 THR 176 H 0.00 0.62 -0.12 -0.55 8.28 8.23 1pwuB1 THR 176 HA 0.01 0.00 0.32 -0.75 4.39 3.97 1pwuB1 THR 176 HB -0.01 0.14 0.15 -0.04 4.32 4.56 1pwuB1 THR 176 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.10 1pwuB1 ILE 177 H 0.02 0.32 -0.51 -0.55 8.25 7.54 1pwuB1 ILE 177 HA -0.06 0.03 0.62 -0.75 4.18 4.02 1pwuB1 ILE 177 HB -0.02 0.18 0.19 -0.04 1.89 2.20 1pwuB1 ILE 177 HG12 -0.05 -0.07 0.01 -0.04 1.49 1.33 1pwuB1 ILE 177 HG13 -0.03 0.10 -0.01 -0.04 1.21 1.23 1pwuB1 ILE 177 HG23 -0.40 -0.00 -0.20 -0.04 0.93 0.29 1pwuB1 ILE 177 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.68 1pwuB1 LYS 178 H 0.15 0.61 0.19 -0.55 8.42 8.81 1pwuB1 LYS 178 HA 0.00 -0.00 0.37 -0.75 4.32 3.94 1pwuB1 LYS 178 HB2 0.65 -0.06 0.13 -0.04 1.87 2.55 1pwuB1 LYS 178 HB3 0.21 -0.05 0.19 -0.04 1.79 2.10 1pwuB1 LYS 178 HG2 0.00 0.00 -0.19 -0.04 1.46 1.23 1pwuB1 LYS 178 HG3 0.11 0.05 0.12 -0.04 1.46 1.70 1pwuB1 LYS 178 HD2 -0.24 -0.03 -0.00 -0.04 1.69 1.38 1pwuB1 LYS 178 HD3 -0.36 -0.24 -0.01 -0.04 1.68 1.02 1pwuB1 LYS 178 HE2 -0.11 0.23 0.03 -0.04 2.99 3.09 1pwuB1 LYS 178 HE3 -0.41 0.12 -0.25 -0.04 2.99 2.41 1pwuB1 ASN 179 H 0.01 0.33 -0.60 -0.55 8.53 7.73 1pwuB1 ASN 179 HA -0.01 0.19 0.88 -0.75 4.76 5.06 1pwuB1 ASN 179 HB2 -0.00 0.01 -0.03 -0.04 2.88 2.82 1pwuB1 ASN 179 HB3 -0.01 -0.09 0.10 -0.04 2.79 2.75 1pwuB1 ASN 179 HD21 -0.02 -0.16 -0.03 -0.04 7.03 6.78 1pwuB1 ASN 179 HD22 0.00 0.02 -0.14 -0.04 7.74 7.58 1pwuB1 ALA 180 H -0.03 0.50 -0.21 -0.55 8.40 8.11 1pwuB1 ALA 180 HA -0.02 -0.05 0.49 -0.75 4.34 4.01 1pwuB1 ALA 180 HB3 -0.03 0.03 0.19 -0.04 1.41 1.56 1pwuB1 SER 181 H -0.01 0.03 0.18 -0.55 8.46 8.10 1pwuB1 SER 181 HA -0.01 0.16 0.52 -0.75 4.49 4.41 1pwuB1 SER 181 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 1pwuB1 SER 181 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 1pwuB1 ASP 182 H -0.01 0.05 0.08 -0.55 8.40 7.98 1pwuB1 ASP 182 HA -0.00 0.04 0.50 -0.75 4.63 4.41 1pwuB1 ASP 182 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 1pwuB1 ASP 182 HB3 -0.00 0.03 0.23 -0.04 2.70 2.91 1pwuB1 SER 183 H -0.01 0.21 0.27 -0.55 8.46 8.38 1pwuB1 SER 183 HA -0.06 0.19 0.33 -0.75 4.49 4.19 1pwuB1 SER 183 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.89 1pwuB1 SER 183 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92 1pwuB1 ASP 184 H 0.02 0.04 -0.37 -0.55 8.40 7.54 1pwuB1 ASP 184 HA -0.02 0.02 0.31 -0.75 4.63 4.19 1pwuB1 ASP 184 HB2 0.15 0.02 0.10 -0.04 2.71 2.94 1pwuB1 ASP 184 HB3 0.35 0.05 -0.00 -0.04 2.70 3.06 1pwuB1 GLY 185 H 0.01 0.26 -0.09 -0.55 8.43 8.06 1pwuB1 GLY 185 HA2 -0.01 -0.04 0.19 -0.51 4.01 3.65 1pwuB1 GLY 185 HA3 -0.06 0.06 0.36 -0.51 4.01 3.86 1pwuB1 GLN 186 H -0.21 0.25 -0.18 -0.55 8.47 7.79 1pwuB1 GLN 186 HA -0.94 -0.07 0.37 -0.75 4.36 2.96 1pwuB1 GLN 186 HB2 -0.36 0.05 0.04 -0.04 2.15 1.83 1pwuB1 GLN 186 HB3 -0.19 0.11 0.10 -0.04 2.02 2.00 1pwuB1 GLN 186 HG2 -0.15 -0.06 -0.10 -0.04 2.40 2.05 1pwuB1 GLN 186 HG3 -0.95 -0.07 0.01 -0.04 2.39 1.34 1pwuB1 GLN 186 HE21 -0.01 0.10 0.09 -0.04 6.97 7.12 1pwuB1 GLN 186 HE22 -0.13 0.00 0.01 -0.04 7.69 7.53 1pwuB1 ASP 187 H -0.10 0.50 -0.20 -0.55 8.40 8.05 1pwuB1 ASP 187 HA -0.02 0.02 0.41 -0.75 4.63 4.29 1pwuB1 ASP 187 HB2 -0.06 0.11 0.09 -0.04 2.71 2.80 1pwuB1 ASP 187 HB3 -0.04 -0.05 -0.01 -0.04 2.70 2.55 1pwuB1 LEU 188 H -0.09 0.47 -0.15 -0.55 8.37 8.05 1pwuB1 LEU 188 HA -0.07 0.06 0.55 -0.75 4.35 4.13 1pwuB1 LEU 188 HB2 -0.16 -0.07 0.00 -0.04 1.64 1.37 1pwuB1 LEU 188 HB3 -0.09 0.07 0.05 -0.04 1.64 1.64 1pwuB1 LEU 188 HG -0.32 0.02 -0.30 -0.04 1.64 1.00 1pwuB1 LEU 188 HD13 -0.36 -0.01 0.02 -0.04 0.93 0.54 1pwuB1 LEU 188 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.59 1pwuB1 LEU 189 H -0.01 0.21 -0.14 -0.55 8.37 7.88 1pwuB1 LEU 189 HA 0.02 0.19 0.90 -0.75 4.35 4.72 1pwuB1 LEU 189 HB2 0.15 -0.01 -0.02 -0.04 1.64 1.71 1pwuB1 LEU 189 HB3 0.11 -0.08 0.06 -0.04 1.64 1.69 1pwuB1 LEU 189 HG -0.09 -0.03 -0.43 -0.04 1.64 1.05 1pwuB1 LEU 189 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1pwuB1 LEU 189 HD23 -0.21 0.08 -0.15 -0.04 0.89 0.57 1pwuB1 PHE 190 H 0.21 0.42 0.17 -0.55 8.34 8.58 1pwuB1 PHE 190 HA -0.00 0.01 0.62 -0.75 4.62 4.49 1pwuB1 PHE 190 HB2 0.02 0.35 0.16 -0.04 3.15 3.64 1pwuB1 PHE 190 HB3 0.04 -0.07 0.06 -0.04 3.06 3.06 1pwuB1 PHE 190 HD2 0.03 -0.02 -0.25 -0.04 7.28 7.00 1pwuB1 PHE 190 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 1pwuB1 PHE 190 HZ -0.01 0.12 0.09 -0.04 7.32 7.48 1pwuB1 THR 191 H 0.09 -0.01 0.18 -0.55 8.28 8.00 1pwuB1 THR 191 HA 0.10 0.31 0.77 -0.75 4.39 4.81 1pwuB1 THR 191 HB 0.07 -0.05 0.15 -0.04 4.32 4.45 1pwuB1 THR 191 HG23 0.06 0.06 -0.06 -0.04 1.22 1.23 1pwuB1 ASN 192 H 0.08 0.20 0.12 -0.55 8.53 8.39 1pwuB1 ASN 192 HA 0.09 0.13 0.36 -0.75 4.76 4.59 1pwuB1 ASN 192 HB2 0.06 -0.06 0.15 -0.04 2.88 2.99 1pwuB1 ASN 192 HB3 0.06 0.06 -0.01 -0.04 2.79 2.86 1pwuB1 ASN 192 HD21 0.05 0.06 0.03 -0.04 7.03 7.13 1pwuB1 ASN 192 HD22 0.05 -0.04 0.08 -0.04 7.74 7.80 1pwuB1 GLN 193 H 0.08 0.07 -0.12 -0.55 8.47 7.94 1pwuB1 GLN 193 HA 0.10 0.12 0.30 -0.75 4.36 4.12 1pwuB1 GLN 193 HB2 0.07 0.00 0.07 -0.04 2.15 2.24 1pwuB1 GLN 193 HB3 0.07 -0.07 0.01 -0.04 2.02 1.99 1pwuB1 GLN 193 HG2 0.15 0.06 -0.31 -0.04 2.40 2.26 1pwuB1 GLN 193 HG3 0.10 0.04 -0.01 -0.04 2.39 2.48 1pwuB1 GLN 193 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 1pwuB1 GLN 193 HE22 0.06 0.04 -0.07 -0.04 7.69 7.68 1pwuB1 LEU 194 H 0.09 0.00 -0.36 -0.55 8.37 7.55 1pwuB1 LEU 194 HA 0.19 0.09 0.40 -0.75 4.35 4.29 1pwuB1 LEU 194 HB2 -0.04 -0.08 0.15 -0.04 1.64 1.63 1pwuB1 LEU 194 HB3 -0.42 0.06 -0.02 -0.04 1.64 1.22 1pwuB1 LEU 194 HG -0.06 -0.10 -0.01 -0.04 1.64 1.44 1pwuB1 LEU 194 HD13 -0.52 0.01 0.02 -0.04 0.93 0.40 1pwuB1 LEU 194 HD23 -0.21 0.01 -0.09 -0.04 0.89 0.55 1pwuB1 LYS 195 H 0.21 0.51 -0.06 -0.55 8.42 8.52 1pwuB1 LYS 195 HA 0.32 0.03 0.40 -0.75 4.32 4.32 1pwuB1 LYS 195 HB2 0.13 0.05 0.09 -0.04 1.87 2.10 1pwuB1 LYS 195 HB3 0.11 -0.03 -0.02 -0.04 1.79 1.81 1pwuB1 LYS 195 HG2 0.15 -0.03 -0.09 -0.04 1.46 1.45 1pwuB1 LYS 195 HG3 0.23 0.09 -0.18 -0.04 1.46 1.56 1pwuB1 LYS 195 HD2 0.09 -0.09 -0.20 -0.04 1.69 1.45 1pwuB1 LYS 195 HD3 0.06 -0.04 -0.11 -0.04 1.68 1.56 1pwuB1 LYS 195 HE2 0.03 -0.05 -0.34 -0.04 2.99 2.59 1pwuB1 LYS 195 HE3 0.09 0.17 -0.22 -0.04 2.99 2.99 1pwuB1 GLU 196 H 0.15 0.38 -0.43 -0.55 8.60 8.15 1pwuB1 GLU 196 HA 0.08 0.13 0.61 -0.75 4.29 4.36 1pwuB1 GLU 196 HB2 0.10 0.03 0.11 -0.04 2.09 2.29 1pwuB1 GLU 196 HB3 0.07 -0.08 0.16 -0.04 1.99 2.10 1pwuB1 GLU 196 HG2 0.06 -0.01 -0.06 -0.04 2.34 2.29 1pwuB1 GLU 196 HG3 0.08 0.04 -0.04 -0.04 2.34 2.37 1pwuB1 HIS 197 H 0.15 0.46 -0.45 -0.55 8.41 8.03 1pwuB1 HIS 197 HA 0.01 0.10 0.92 -0.75 4.63 4.90 1pwuB1 HIS 197 HB2 0.09 0.01 -0.02 -0.04 3.26 3.30 1pwuB1 HIS 197 HB3 -0.24 0.07 0.04 -0.04 3.20 3.03 1pwuB1 HIS 197 HD2 0.16 0.04 0.02 -0.04 6.97 7.15 1pwuB1 HIS 197 HE1 -0.12 -0.10 -0.12 -0.04 7.75 7.36 1pwuB1 PRO 198 HA -0.13 0.10 0.46 -0.51 4.44 4.36 1pwuB1 PRO 198 HB2 -0.23 -0.24 0.22 -0.04 2.28 1.98 1pwuB1 PRO 198 HB3 -0.13 0.01 0.08 -0.04 2.02 1.95 1pwuB1 PRO 198 HG2 -0.15 -0.01 0.09 -0.04 2.03 1.91 1pwuB1 PRO 198 HG3 -0.11 0.06 0.02 -0.04 2.03 1.97 1pwuB1 PRO 198 HD2 -0.69 0.02 0.19 -0.04 3.68 3.17 1pwuB1 PRO 198 HD3 -0.17 0.28 0.23 -0.04 3.65 3.95 1pwuB1 THR 199 H -0.34 0.01 0.08 -0.55 8.28 7.48 1pwuB1 THR 199 HA -0.14 0.04 0.40 -0.75 4.39 3.93 1pwuB1 THR 199 HB -0.09 -0.07 0.12 -0.04 4.32 4.24 1pwuB1 THR 199 HG23 -0.11 -0.01 0.06 -0.04 1.22 1.13 1pwuB1 ASP 200 H -0.12 -0.00 0.11 -0.55 8.40 7.83 1pwuB1 ASP 200 HA -0.34 0.19 0.40 -0.75 4.63 4.13 1pwuB1 ASP 200 HB2 -0.08 -0.08 -0.04 -0.04 2.71 2.47 1pwuB1 ASP 200 HB3 -0.07 -0.01 0.08 -0.04 2.70 2.65 1pwuB1 PHE 201 H -0.20 0.14 0.09 -0.55 8.34 7.82 1pwuB1 PHE 201 HA -0.43 0.08 0.56 -0.75 4.62 4.09 1pwuB1 PHE 201 HB2 -0.27 -0.02 0.11 -0.04 3.15 2.93 1pwuB1 PHE 201 HB3 -0.56 -0.02 -0.02 -0.04 3.06 2.42 1pwuB1 PHE 201 HD2 -1.32 -0.05 -0.06 -0.04 7.28 5.80 1pwuB1 PHE 201 HE2 -0.31 0.03 -0.06 -0.04 7.38 6.99 1pwuB1 PHE 201 HZ -0.19 0.16 -0.01 -0.04 7.32 7.23 1pwuB1 SER 202 H 0.06 0.15 0.19 -0.55 8.46 8.31 1pwuB1 SER 202 HA -0.00 0.23 0.71 -0.75 4.49 4.67 1pwuB1 SER 202 HB2 0.03 -0.09 0.14 -0.04 3.95 3.98 1pwuB1 SER 202 HB3 0.02 0.17 0.04 -0.04 3.93 4.12 1pwuB1 VAL 203 H -0.05 0.24 0.15 -0.55 8.24 8.04 1pwuB1 VAL 203 HA -0.11 0.12 0.39 -0.75 4.13 3.78 1pwuB1 VAL 203 HB -0.23 0.00 0.12 -0.04 2.12 1.97 1pwuB1 VAL 203 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1pwuB1 VAL 203 HG23 -0.56 0.02 0.02 -0.04 0.95 0.39 1pwuB1 GLU 204 H 0.04 0.02 -0.34 -0.55 8.60 7.77 1pwuB1 GLU 204 HA 0.03 0.19 0.50 -0.75 4.29 4.25 1pwuB1 GLU 204 HB2 0.05 -0.06 0.03 -0.04 2.09 2.08 1pwuB1 GLU 204 HB3 0.05 0.08 -0.02 -0.04 1.99 2.05 1pwuB1 GLU 204 HG2 0.02 0.05 -0.00 -0.04 2.34 2.37 1pwuB1 GLU 204 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 1pwuB1 PHE 205 H 0.20 0.19 -0.41 -0.55 8.34 7.77 1pwuB1 PHE 205 HA 0.01 0.13 0.51 -0.75 4.62 4.52 1pwuB1 PHE 205 HB2 0.05 -0.01 0.08 -0.04 3.15 3.23 1pwuB1 PHE 205 HB3 0.04 0.17 0.18 -0.04 3.06 3.41 1pwuB1 PHE 205 HD2 -0.05 0.02 -0.28 -0.04 7.28 6.92 1pwuB1 PHE 205 HE2 -0.30 0.04 -0.12 -0.04 7.38 6.95 1pwuB1 PHE 205 HZ -0.11 -0.00 -0.11 -0.04 7.32 7.05 1pwuB1 LEU 206 H 0.21 0.40 -0.08 -0.55 8.37 8.35 1pwuB1 LEU 206 HA 0.13 0.04 0.16 -0.75 4.35 3.93 1pwuB1 LEU 206 HB2 0.06 -0.04 -0.03 -0.04 1.64 1.59 1pwuB1 LEU 206 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 1pwuB1 LEU 206 HG 0.04 0.06 -0.24 -0.04 1.64 1.46 1pwuB1 LEU 206 HD13 0.03 0.00 -0.04 -0.04 0.93 0.87 1pwuB1 LEU 206 HD23 -0.02 0.06 -0.07 -0.04 0.89 0.81 1pwuB1 GLU 207 H 0.01 0.03 -1.06 -0.55 8.60 7.04 1pwuB1 GLU 207 HA -0.00 0.11 0.44 -0.75 4.29 4.08 1pwuB1 GLU 207 HB2 0.02 0.06 0.05 -0.04 2.09 2.18 1pwuB1 GLU 207 HB3 -0.00 0.18 0.06 -0.04 1.99 2.19 1pwuB1 GLU 207 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 1pwuB1 GLU 207 HG3 -0.02 0.01 -0.29 -0.04 2.34 2.00 1pwuB1 GLN 208 H -0.10 0.28 -0.04 -0.55 8.47 8.06 1pwuB1 GLN 208 HA -0.08 0.13 0.63 -0.75 4.36 4.28 1pwuB1 GLN 208 HB2 -0.10 0.07 0.17 -0.04 2.15 2.24 1pwuB1 GLN 208 HB3 -0.14 -0.01 0.07 -0.04 2.02 1.89 1pwuB1 GLN 208 HG2 -0.04 -0.01 0.05 -0.04 2.40 2.35 1pwuB1 GLN 208 HG3 -0.05 -0.00 0.09 -0.04 2.39 2.38 1pwuB1 GLN 208 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.85 1pwuB1 GLN 208 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1pwuB1 ASN 209 H -0.24 0.35 -0.52 -0.55 8.53 7.57 1pwuB1 ASN 209 HA -0.20 0.15 0.79 -0.75 4.76 4.75 1pwuB1 ASN 209 HB2 -0.97 0.04 -0.01 -0.04 2.88 1.90 1pwuB1 ASN 209 HB3 -0.38 -0.13 0.10 -0.04 2.79 2.35 1pwuB1 ASN 209 HD21 -0.75 0.00 -0.08 -0.04 7.03 6.16 1pwuB1 ASN 209 HD22 -3.46 -0.05 -0.09 -0.04 7.74 4.10 1pwuB1 SER 210 H -0.09 0.30 -0.18 -0.55 8.46 7.95 1pwuB1 SER 210 HA -0.04 0.12 0.38 -0.75 4.49 4.19 1pwuB1 SER 210 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 1pwuB1 SER 210 HB3 -0.04 0.20 0.15 -0.04 3.93 4.20 1pwuB1 ASN 211 H -0.06 0.13 -0.23 -0.55 8.53 7.83 1pwuB1 ASN 211 HA -0.04 0.10 0.36 -0.75 4.76 4.42 1pwuB1 ASN 211 HB2 -0.03 0.02 0.08 -0.04 2.88 2.91 1pwuB1 ASN 211 HB3 -0.02 0.00 -0.01 -0.04 2.79 2.71 1pwuB1 ASN 211 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1pwuB1 ASN 211 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1pwuB1 GLU 212 H -0.05 0.17 -0.23 -0.55 8.60 7.94 1pwuB1 GLU 212 HA -0.01 0.04 0.38 -0.75 4.29 3.95 1pwuB1 GLU 212 HB2 -0.03 0.17 0.07 -0.04 2.09 2.26 1pwuB1 GLU 212 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 1pwuB1 GLU 212 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1pwuB1 GLU 212 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1pwuB1 VAL 213 H -0.02 0.38 -0.28 -0.55 8.24 7.77 1pwuB1 VAL 213 HA -0.02 0.03 0.49 -0.75 4.13 3.87 1pwuB1 VAL 213 HB 0.00 0.17 0.11 -0.04 2.12 2.35 1pwuB1 VAL 213 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 1pwuB1 VAL 213 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 1pwuB1 GLN 214 H -0.04 0.70 0.01 -0.55 8.47 8.59 1pwuB1 GLN 214 HA -0.12 -0.01 0.36 -0.75 4.36 3.84 1pwuB1 GLN 214 HB2 -0.06 0.07 0.12 -0.04 2.15 2.24 1pwuB1 GLN 214 HB3 -0.10 -0.08 -0.02 -0.04 2.02 1.78 1pwuB1 GLN 214 HG2 -0.16 0.07 -0.09 -0.04 2.40 2.17 1pwuB1 GLN 214 HG3 -0.08 0.21 0.08 -0.04 2.39 2.56 1pwuB1 GLN 214 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 1pwuB1 GLN 214 HE22 -0.08 0.06 -0.03 -0.04 7.69 7.61 1pwuB1 GLU 215 H 0.01 0.48 -0.36 -0.55 8.60 8.19 1pwuB1 GLU 215 HA 0.06 0.00 0.38 -0.75 4.29 3.98 1pwuB1 GLU 215 HB2 0.04 0.13 0.16 -0.04 2.09 2.38 1pwuB1 GLU 215 HB3 0.10 0.02 -0.04 -0.04 1.99 2.03 1pwuB1 GLU 215 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 1pwuB1 GLU 215 HG3 0.06 -0.08 -0.05 -0.04 2.34 2.22 1pwuB1 VAL 216 H 0.06 0.39 -0.06 -0.55 8.24 8.09 1pwuB1 VAL 216 HA 0.13 0.13 0.41 -0.75 4.13 4.05 1pwuB1 VAL 216 HB 0.20 0.00 0.07 -0.04 2.12 2.36 1pwuB1 VAL 216 HG13 0.13 0.00 -0.08 -0.04 0.97 0.98 1pwuB1 VAL 216 HG23 -0.12 0.12 0.14 -0.04 0.95 1.04 1pwuB1 PHE 217 H 0.23 0.53 -0.23 -0.55 8.34 8.31 1pwuB1 PHE 217 HA -0.13 -0.05 0.33 -0.75 4.62 4.02 1pwuB1 PHE 217 HB2 -0.56 0.03 0.09 -0.04 3.15 2.67 1pwuB1 PHE 217 HB3 -0.24 0.19 0.15 -0.04 3.06 3.12 1pwuB1 PHE 217 HD2 -1.07 0.03 -0.10 -0.04 7.28 6.10 1pwuB1 PHE 217 HE2 -0.40 -0.04 -0.08 -0.04 7.38 6.82 1pwuB1 PHE 217 HZ -0.87 -0.01 -0.09 -0.04 7.32 6.31 1pwuB1 ALA 218 H 0.16 0.63 -0.13 -0.55 8.40 8.51 1pwuB1 ALA 218 HA 0.14 -0.09 0.36 -0.75 4.34 3.99 1pwuB1 ALA 218 HB3 -0.11 0.08 0.02 -0.04 1.41 1.35 1pwuB1 LYS 219 H 0.25 0.68 -0.01 -0.55 8.42 8.79 1pwuB1 LYS 219 HA 0.43 -0.05 0.48 -0.75 4.32 4.43 1pwuB1 LYS 219 HB2 0.17 0.09 0.20 -0.04 1.87 2.29 1pwuB1 LYS 219 HB3 0.14 0.01 0.07 -0.04 1.79 1.96 1pwuB1 LYS 219 HG2 0.06 0.01 0.09 -0.04 1.46 1.58 1pwuB1 LYS 219 HG3 0.51 -0.02 0.08 -0.04 1.46 1.99 1pwuB1 LYS 219 HD2 0.15 0.00 -0.10 -0.04 1.69 1.70 1pwuB1 LYS 219 HD3 0.07 0.08 0.02 -0.04 1.68 1.81 1pwuB1 LYS 219 HE2 0.03 0.09 -0.05 -0.04 2.99 3.01 1pwuB1 LYS 219 HE3 0.24 -0.08 -0.07 -0.04 2.99 3.04 1pwuB1 ALA 220 H 0.14 0.73 -0.09 -0.55 8.40 8.63 1pwuB1 ALA 220 HA 0.12 -0.01 0.35 -0.75 4.34 4.04 1pwuB1 ALA 220 HB3 0.06 0.02 0.07 -0.04 1.41 1.51 1pwuB1 PHE 221 H 0.09 0.73 -0.03 -0.55 8.34 8.58 1pwuB1 PHE 221 HA -0.02 -0.00 0.41 -0.75 4.62 4.25 1pwuB1 PHE 221 HB2 -0.36 -0.02 0.08 -0.04 3.15 2.81 1pwuB1 PHE 221 HB3 -0.05 0.09 0.20 -0.04 3.06 3.26 1pwuB1 PHE 221 HD2 0.05 0.04 -0.05 -0.04 7.28 7.27 1pwuB1 PHE 221 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 1pwuB1 PHE 221 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1pwuB1 ALA 222 H 0.30 0.79 -0.07 -0.55 8.40 8.87 1pwuB1 ALA 222 HA 0.03 -0.06 0.29 -0.75 4.34 3.83 1pwuB1 ALA 222 HB3 0.24 0.03 0.08 -0.04 1.41 1.72 1pwuB1 TYR 223 H 0.35 0.78 -0.05 -0.55 8.29 8.82 1pwuB1 TYR 223 HA 0.03 -0.10 0.32 -0.75 4.56 4.06 1pwuB1 TYR 223 HB2 0.10 0.16 0.13 -0.04 3.06 3.41 1pwuB1 TYR 223 HB3 0.14 -0.07 -0.12 -0.04 2.98 2.89 1pwuB1 TYR 223 HD2 0.09 0.17 0.02 -0.04 7.15 7.39 1pwuB1 TYR 223 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1pwuB1 TYR 224 H 0.19 0.45 -0.44 -0.55 8.29 7.95 1pwuB1 TYR 224 HA 0.11 -0.03 0.50 -0.75 4.56 4.38 1pwuB1 TYR 224 HB2 0.03 -0.05 0.04 -0.04 3.06 3.04 1pwuB1 TYR 224 HB3 -0.13 0.10 0.14 -0.04 2.98 3.06 1pwuB1 TYR 224 HD2 -0.17 -0.01 -0.14 -0.04 7.15 6.79 1pwuB1 TYR 224 HE2 -0.21 -0.04 -0.06 -0.04 6.85 6.49 1pwuB1 ILE 225 H -0.25 0.54 -0.03 -0.55 8.25 7.96 1pwuB1 ILE 225 HA -0.39 0.06 0.46 -0.75 4.18 3.56 1pwuB1 ILE 225 HB -0.64 -0.03 0.12 -0.04 1.89 1.30 1pwuB1 ILE 225 HG12 -1.14 0.38 0.08 -0.04 1.49 0.78 1pwuB1 ILE 225 HG13 -1.43 -0.14 -0.04 -0.04 1.21 -0.44 1pwuB1 ILE 225 HG23 -1.03 0.02 -0.15 -0.04 0.93 -0.27 1pwuB1 ILE 225 HD13 -0.38 0.01 0.04 -0.04 0.88 0.50 1pwuB1 GLU 226 H -0.11 0.52 -0.09 -0.55 8.60 8.38 1pwuB1 GLU 226 HA 0.09 0.09 0.51 -0.75 4.29 4.22 1pwuB1 GLU 226 HB2 0.05 0.10 0.08 -0.04 2.09 2.27 1pwuB1 GLU 226 HB3 0.04 -0.11 0.13 -0.04 1.99 2.00 1pwuB1 GLU 226 HG2 0.18 0.01 -0.02 -0.04 2.34 2.47 1pwuB1 GLU 226 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 1pwuB1 PRO 227 HA -0.06 0.13 0.39 -0.51 4.44 4.39 1pwuB1 PRO 227 HB2 0.02 -0.07 0.13 -0.04 2.28 2.31 1pwuB1 PRO 227 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 1pwuB1 PRO 227 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 1pwuB1 PRO 227 HG3 -0.06 0.15 0.17 -0.04 2.03 2.25 1pwuB1 PRO 227 HD2 0.07 -0.03 0.24 -0.04 3.68 3.91 1pwuB1 PRO 227 HD3 -0.01 0.42 0.45 -0.04 3.65 4.47 1pwuB1 GLN 228 H 0.07 0.12 -0.13 -0.55 8.47 7.99 1pwuB1 GLN 228 HA -0.01 0.09 0.44 -0.75 4.36 4.12 1pwuB1 GLN 228 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 1pwuB1 GLN 228 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 1pwuB1 GLN 228 HG2 0.04 0.00 0.08 -0.04 2.40 2.49 1pwuB1 GLN 228 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 1pwuB1 GLN 228 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1pwuB1 GLN 228 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1pwuB1 HIS 229 H 0.21 0.36 -0.27 -0.55 8.41 8.17 1pwuB1 HIS 229 HA 0.06 0.10 0.82 -0.75 4.63 4.86 1pwuB1 HIS 229 HB2 -0.12 0.23 0.12 -0.04 3.26 3.45 1pwuB1 HIS 229 HB3 -0.22 -0.04 0.10 -0.04 3.20 3.00 1pwuB1 HIS 229 HD2 -0.20 0.03 -0.02 -0.04 6.97 6.73 1pwuB1 HIS 229 HE1 0.00 -0.09 -0.15 -0.04 7.75 7.47 1pwuB1 ARG 230 H 0.09 0.40 -0.07 -0.55 8.46 8.33 1pwuB1 ARG 230 HA 0.22 0.12 0.35 -0.75 4.34 4.27 1pwuB1 ARG 230 HB2 -0.05 0.24 0.09 -0.04 1.90 2.14 1pwuB1 ARG 230 HB3 0.03 0.01 0.14 -0.04 1.80 1.94 1pwuB1 ARG 230 HG2 0.29 -0.15 -0.16 -0.04 1.67 1.61 1pwuB1 ARG 230 HG3 0.24 -0.03 0.07 -0.04 1.67 1.91 1pwuB1 ARG 230 HD2 -0.00 -0.07 -0.00 -0.04 3.22 3.11 1pwuB1 ARG 230 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.13 1pwuB1 ASP 231 H 0.04 0.28 -0.23 -0.55 8.40 7.95 1pwuB1 ASP 231 HA -0.08 0.02 0.35 -0.75 4.63 4.17 1pwuB1 ASP 231 HB2 0.01 0.07 -0.03 -0.04 2.71 2.71 1pwuB1 ASP 231 HB3 -0.03 -0.02 0.04 -0.04 2.70 2.65 1pwuB1 VAL 232 H 0.15 0.36 -0.53 -0.55 8.24 7.66 1pwuB1 VAL 232 HA 0.23 0.02 0.44 -0.75 4.13 4.06 1pwuB1 VAL 232 HB 0.40 0.31 0.16 -0.04 2.12 2.95 1pwuB1 VAL 232 HG13 0.28 -0.02 -0.07 -0.04 0.97 1.12 1pwuB1 VAL 232 HG23 0.14 -0.02 0.06 -0.04 0.95 1.09 1pwuB1 LEU 233 H 0.24 0.43 -0.16 -0.55 8.37 8.33 1pwuB1 LEU 233 HA 0.13 0.00 0.38 -0.75 4.35 4.10 1pwuB1 LEU 233 HB2 0.33 0.12 0.03 -0.04 1.64 2.08 1pwuB1 LEU 233 HB3 0.42 0.01 -0.05 -0.04 1.64 1.98 1pwuB1 LEU 233 HG 0.17 0.01 -0.07 -0.04 1.64 1.71 1pwuB1 LEU 233 HD13 0.32 -0.01 -0.15 -0.04 0.93 1.05 1pwuB1 LEU 233 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 1pwuB1 GLN 234 H -0.07 0.61 -0.04 -0.55 8.47 8.43 1pwuB1 GLN 234 HA -0.32 -0.03 0.27 -0.75 4.36 3.52 1pwuB1 GLN 234 HB2 -1.34 0.03 0.04 -0.04 2.15 0.84 1pwuB1 GLN 234 HB3 -0.41 0.07 0.04 -0.04 2.02 1.68 1pwuB1 GLN 234 HG2 -0.38 0.01 -0.12 -0.04 2.40 1.88 1pwuB1 GLN 234 HG3 -0.98 -0.05 0.02 -0.04 2.39 1.34 1pwuB1 GLN 234 HE21 -0.18 -0.01 -0.04 -0.04 6.97 6.70 1pwuB1 GLN 234 HE22 -1.25 0.02 -0.05 -0.04 7.69 6.37 1pwuB1 LEU 235 H -0.11 0.38 -0.49 -0.55 8.37 7.60 1pwuB1 LEU 235 HA -0.26 0.03 0.43 -0.75 4.35 3.80 1pwuB1 LEU 235 HB2 -0.15 0.39 0.21 -0.04 1.64 2.05 1pwuB1 LEU 235 HB3 -0.84 -0.02 -0.04 -0.04 1.64 0.70 1pwuB1 LEU 235 HG -0.37 -0.05 0.04 -0.04 1.64 1.22 1pwuB1 LEU 235 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 1pwuB1 LEU 235 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.70 1pwuB1 TYR 236 H 0.05 0.38 -0.12 -0.55 8.29 8.04 1pwuB1 TYR 236 HA -0.03 0.17 1.02 -0.75 4.56 4.97 1pwuB1 TYR 236 HB2 -0.04 0.11 -0.01 -0.04 3.06 3.08 1pwuB1 TYR 236 HB3 -0.04 -0.15 -0.15 -0.04 2.98 2.60 1pwuB1 TYR 236 HD2 -0.01 0.16 0.04 -0.04 7.15 7.30 1pwuB1 TYR 236 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.76 1pwuB1 ALA 237 H 0.07 0.62 -0.03 -0.55 8.40 8.52 1pwuB1 ALA 237 HA 0.03 0.12 0.85 -0.75 4.34 4.59 1pwuB1 ALA 237 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 1pwuB1 PRO 238 HA 0.14 0.09 0.44 -0.51 4.44 4.61 1pwuB1 PRO 238 HB2 0.04 -0.05 0.06 -0.04 2.28 2.28 1pwuB1 PRO 238 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 1pwuB1 PRO 238 HG2 -0.02 0.01 0.02 -0.04 2.03 1.99 1pwuB1 PRO 238 HG3 -0.05 0.44 0.04 -0.04 2.03 2.42 1pwuB1 PRO 238 HD2 0.01 0.04 0.01 -0.04 3.68 3.70 1pwuB1 PRO 238 HD3 -0.01 0.12 -0.68 -0.04 3.65 3.04 1pwuB1 GLU 239 H 0.06 0.19 -0.17 -0.55 8.60 8.12 1pwuB1 GLU 239 HA 0.09 0.07 0.41 -0.75 4.29 4.10 1pwuB1 GLU 239 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 1pwuB1 GLU 239 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 1pwuB1 GLU 239 HG2 0.04 -0.00 0.01 -0.04 2.34 2.34 1pwuB1 GLU 239 HG3 0.02 0.06 -0.00 -0.04 2.34 2.38 1pwuB1 ALA 240 H 0.06 0.12 -0.25 -0.55 8.40 7.79 1pwuB1 ALA 240 HA 0.06 -0.02 0.33 -0.75 4.34 3.96 1pwuB1 ALA 240 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 1pwuB1 PHE 241 H 0.25 0.65 -0.26 -0.55 8.34 8.43 1pwuB1 PHE 241 HA 0.13 0.03 0.31 -0.75 4.62 4.34 1pwuB1 PHE 241 HB2 0.10 0.01 -0.35 -0.04 3.15 2.87 1pwuB1 PHE 241 HB3 0.07 0.10 0.15 -0.04 3.06 3.34 1pwuB1 PHE 241 HD2 0.14 0.02 -0.08 -0.04 7.28 7.32 1pwuB1 PHE 241 HE2 0.11 0.01 -0.07 -0.04 7.38 7.40 1pwuB1 PHE 241 HZ 0.11 0.00 -0.06 -0.04 7.32 7.34 1pwuB1 ASN 242 H 0.23 0.94 0.09 -0.55 8.53 9.25 1pwuB1 ASN 242 HA -0.08 -0.01 0.38 -0.75 4.76 4.30 1pwuB1 ASN 242 HB2 0.11 0.07 0.19 -0.04 2.88 3.21 1pwuB1 ASN 242 HB3 0.06 -0.07 0.01 -0.04 2.79 2.76 1pwuB1 ASN 242 HD21 0.11 -0.03 -0.07 -0.04 7.03 7.01 1pwuB1 ASN 242 HD22 0.10 -0.06 -0.07 -0.04 7.74 7.67 1pwuB1 TYR 243 H 0.17 0.73 -0.17 -0.55 8.29 8.47 1pwuB1 TYR 243 HA 0.01 -0.04 0.41 -0.75 4.56 4.19 1pwuB1 TYR 243 HB2 0.06 -0.02 0.08 -0.04 3.06 3.14 1pwuB1 TYR 243 HB3 0.06 0.15 0.14 -0.04 2.98 3.28 1pwuB1 TYR 243 HD2 0.03 0.08 -0.23 -0.04 7.15 6.98 1pwuB1 TYR 243 HE2 -0.10 -0.05 -0.12 -0.04 6.85 6.54 1pwuB1 MET 244 H 0.06 0.74 -0.06 -0.55 8.47 8.66 1pwuB1 MET 244 HA -0.02 -0.06 0.40 -0.75 4.52 4.08 1pwuB1 MET 244 HB2 -0.25 0.14 0.09 -0.04 2.15 2.08 1pwuB1 MET 244 HB3 -0.46 -0.04 0.03 -0.04 2.03 1.52 1pwuB1 MET 244 HG2 0.07 0.11 -0.01 -0.04 2.63 2.77 1pwuB1 MET 244 HG3 0.03 0.09 -0.37 -0.04 2.56 2.26 1pwuB1 MET 244 HE3 0.26 -0.00 0.04 -0.04 2.10 2.36 1pwuB1 ASP 245 H -0.40 0.46 -0.48 -0.55 8.40 7.43 1pwuB1 ASP 245 HA -0.63 0.07 0.46 -0.75 4.63 3.77 1pwuB1 ASP 245 HB2 -0.75 0.14 0.04 -0.04 2.71 2.10 1pwuB1 ASP 245 HB3 -0.26 0.04 0.17 -0.04 2.70 2.62 1pwuB1 LYS 246 H -0.16 0.63 0.12 -0.55 8.42 8.46 1pwuB1 LYS 246 HA -0.08 0.06 0.41 -0.75 4.32 3.96 1pwuB1 LYS 246 HB2 -0.09 0.13 0.17 -0.04 1.87 2.04 1pwuB1 LYS 246 HB3 -0.07 -0.09 -0.02 -0.04 1.79 1.57 1pwuB1 LYS 246 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1pwuB1 LYS 246 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 1pwuB1 LYS 246 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1pwuB1 LYS 246 HD3 -0.02 0.07 0.02 -0.04 1.68 1.71 1pwuB1 LYS 246 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1pwuB1 LYS 246 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1pwuB1 PHE 247 H -0.11 0.60 -0.20 -0.55 8.34 8.08 1pwuB1 PHE 247 HA -0.18 -0.10 0.32 -0.75 4.62 3.91 1pwuB1 PHE 247 HB2 -0.51 0.02 0.05 -0.04 3.15 2.67 1pwuB1 PHE 247 HB3 -0.26 0.11 0.09 -0.04 3.06 2.96 1pwuB1 PHE 247 HD2 -0.06 0.02 -0.10 -0.04 7.28 7.10 1pwuB1 PHE 247 HE2 0.05 0.01 -0.10 -0.04 7.38 7.30 1pwuB1 PHE 247 HZ 0.05 0.02 -0.09 -0.04 7.32 7.26 1pwuB1 ASN 248 H -0.18 0.54 -0.21 -0.55 8.53 8.14 1pwuB1 ASN 248 HA -0.38 -0.00 0.58 -0.75 4.76 4.21 1pwuB1 ASN 248 HB2 -0.18 0.22 0.14 -0.04 2.88 3.02 1pwuB1 ASN 248 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 1pwuB1 ASN 248 HD21 0.20 -0.12 0.05 -0.04 7.03 7.12 1pwuB1 ASN 248 HD22 -0.54 0.48 0.15 -0.04 7.74 7.80 1pwuB1 GLU 249 H -0.13 0.36 -0.30 -0.55 8.60 7.99 1pwuB1 GLU 249 HA -0.04 0.15 0.85 -0.75 4.29 4.49 1pwuB1 GLU 249 HB2 -0.05 0.05 0.06 -0.04 2.09 2.11 1pwuB1 GLU 249 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.02 1pwuB1 GLU 249 HG2 0.01 0.03 -0.03 -0.04 2.34 2.30 1pwuB1 GLU 249 HG3 0.03 -0.06 0.01 -0.04 2.34 2.28 1pwuB1 GLN 250 H -0.13 0.16 -0.40 -0.55 8.47 7.56 1pwuB1 GLN 250 HA -0.05 0.11 0.62 -0.75 4.36 4.29 1pwuB1 GLN 250 HB2 -0.05 0.11 0.19 -0.04 2.15 2.35 1pwuB1 GLN 250 HB3 -0.03 -0.05 0.09 -0.04 2.02 1.99 1pwuB1 GLN 250 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1pwuB1 GLN 250 HG3 -0.03 0.40 -0.41 -0.04 2.39 2.30 1pwuB1 GLN 250 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1pwuB1 GLN 250 HE22 -0.02 0.07 -0.10 -0.04 7.69 7.60 1pwuB1 GLU 251 H -0.06 0.31 0.12 -0.55 8.60 8.42 1pwuB1 GLU 251 HA -0.04 -0.02 0.29 -0.75 4.29 3.77 1pwuB1 GLU 251 HB2 0.07 0.04 -0.00 -0.04 2.09 2.16 1pwuB1 GLU 251 HB3 0.04 -0.03 0.07 -0.04 1.99 2.02 1pwuB1 GLU 251 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 1pwuB1 GLU 251 HG3 -0.04 0.21 -0.10 -0.04 2.34 2.36 1pwuB1 ILE 252 H -0.30 0.36 -0.44 -0.55 8.25 7.31 1pwuB1 ILE 252 HA -0.40 -0.00 0.36 -0.75 4.18 3.39 1pwuB1 ILE 252 HB -0.76 0.25 0.14 -0.04 1.89 1.48 1pwuB1 ILE 252 HG12 -0.20 -0.05 -0.09 -0.04 1.49 1.11 1pwuB1 ILE 252 HG13 -0.15 -0.09 -0.21 -0.04 1.21 0.71 1pwuB1 ILE 252 HG23 -0.17 0.01 -0.05 -0.04 0.93 0.68 1pwuB1 ILE 252 HD13 -0.31 0.00 -0.05 -0.04 0.88 0.48 1pwuB1 ASN 253 H -0.09 0.49 -0.06 -0.55 8.53 8.33 1pwuB1 ASN 253 HA -0.03 0.04 0.53 -0.75 4.76 4.55 1pwuB1 ASN 253 HB2 0.04 -0.01 0.06 -0.04 2.88 2.93 1pwuB1 ASN 253 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 1pwuB1 ASN 253 HD21 0.13 0.02 -0.11 -0.04 7.03 7.02 1pwuB1 ASN 253 HD22 0.14 -0.03 -0.10 -0.04 7.74 7.71 1pwuB1 LEU 254 H -0.06 0.37 -0.36 -0.55 8.37 7.78 1pwuB1 LEU 254 HA -0.24 0.08 0.46 -0.75 4.35 3.91 1pwuB1 LEU 254 HB2 -0.05 0.23 0.11 -0.04 1.64 1.89 1pwuB1 LEU 254 HB3 -0.11 -0.01 -0.02 -0.04 1.64 1.46 1pwuB1 LEU 254 HG -0.07 -0.04 -0.07 -0.04 1.64 1.42 1pwuB1 LEU 254 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.79 1pwuB1 LEU 254 HD23 -0.39 0.01 -0.10 -0.04 0.89 0.37 1pwuB1 SER 255 H -0.02 0.32 -0.27 -0.55 8.46 7.94 1pwuB1 SER 255 HA 0.01 0.07 0.39 -0.75 4.49 4.21 1pwuB1 SER 255 HB2 0.05 0.23 0.15 -0.04 3.95 4.33 1pwuB1 SER 255 HB3 0.07 -0.00 -0.04 -0.04 3.93 3.92 1pwuB1 LEU 256 H -0.01 0.36 -0.07 -0.55 8.37 8.09 1pwuB1 LEU 256 HA 0.01 0.07 0.38 -0.75 4.35 4.05 1pwuB1 LEU 256 HB2 -0.00 0.04 0.12 -0.04 1.64 1.75 1pwuB1 LEU 256 HB3 0.01 0.07 0.13 -0.04 1.64 1.81 1pwuB1 LEU 256 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1pwuB1 LEU 256 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1pwuB1 LEU 256 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1pwuB1 GLU 257 H -0.02 0.55 -0.30 -0.55 8.60 8.28 1pwuB1 GLU 257 HA 0.03 0.01 0.38 -0.75 4.29 3.96 1pwuB1 GLU 257 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1pwuB1 GLU 257 HB3 -0.13 0.07 0.18 -0.04 1.99 2.07 1pwuB1 GLU 257 HG2 -0.31 -0.05 -0.07 -0.04 2.34 1.87 1pwuB1 GLU 257 HG3 -0.01 0.03 -0.32 -0.04 2.34 2.01 1pwuB1 GLU 258 H -0.03 0.48 -0.31 -0.55 8.60 8.20 1pwuB1 GLU 258 HA -0.02 0.00 0.38 -0.75 4.29 3.90 1pwuB1 GLU 258 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 1pwuB1 GLU 258 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 1pwuB1 GLU 258 HG2 -0.04 0.04 -0.10 -0.04 2.34 2.19 1pwuB1 GLU 258 HG3 -0.05 -0.04 0.03 -0.04 2.34 2.23 1pwuB1 LEU 259 H -0.01 0.49 -0.27 -0.55 8.37 8.04 1pwuB1 LEU 259 HA -0.01 0.07 0.39 -0.75 4.35 4.05 1pwuB1 LEU 259 HB2 -0.00 0.02 0.06 -0.04 1.64 1.68 1pwuB1 LEU 259 HB3 0.01 0.09 0.15 -0.04 1.64 1.84 1pwuB1 LEU 259 HG 0.00 -0.03 -0.17 -0.04 1.64 1.40 1pwuB1 LEU 259 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1pwuB1 LEU 259 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1pwuB1 LYS 260 H 0.01 0.55 -0.11 -0.55 8.42 8.32 1pwuB1 LYS 260 HA 0.02 -0.01 0.41 -0.75 4.32 3.99 1pwuB1 LYS 260 HB2 0.03 0.14 0.16 -0.04 1.87 2.17 1pwuB1 LYS 260 HB3 0.04 -0.06 -0.03 -0.04 1.79 1.69 1pwuB1 LYS 260 HG2 0.03 -0.06 0.04 -0.04 1.46 1.44 1pwuB1 LYS 260 HG3 0.03 0.10 0.03 -0.04 1.46 1.58 1pwuB1 LYS 260 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.66 1pwuB1 LYS 260 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 1pwuB1 LYS 260 HE2 0.04 0.01 -0.27 -0.04 2.99 2.73 1pwuB1 LYS 260 HE3 0.05 0.05 -0.02 -0.04 2.99 3.04 1pwuB1 ASP 261 H -0.00 0.45 -0.37 -0.55 8.40 7.93 1pwuB1 ASP 261 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 1pwuB1 ASP 261 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 1pwuB1 ASP 261 HB3 -0.08 0.21 0.08 -0.04 2.70 2.87 1pwuB1 GLN 262 H -0.01 0.45 -0.68 -0.55 8.47 7.68 1pwuB1 GLN 262 HA -0.03 0.08 0.67 -0.75 4.36 4.33 1pwuB1 GLN 262 HB2 -0.01 0.25 0.14 -0.04 2.15 2.49 1pwuB1 GLN 262 HB3 -0.01 -0.10 0.12 -0.04 2.02 1.99 1pwuB1 GLN 262 HG2 -0.04 0.05 -0.03 -0.04 2.40 2.34 1pwuB1 GLN 262 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 1pwuB1 GLN 262 HE21 -0.05 -0.12 0.03 -0.04 6.97 6.79 1pwuB1 GLN 262 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1pwuB1 ARG 263 H 0.02 0.47 -0.14 -0.55 8.46 8.25 1pwuB1 ARG 263 HA 0.04 0.16 0.96 -0.75 4.34 4.74 1pwuB1 ARG 263 HB2 0.04 -0.05 0.21 -0.04 1.90 2.06 1pwuB1 ARG 263 HB3 0.04 -0.11 0.09 -0.04 1.80 1.78 1pwuB1 ARG 263 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 1pwuB1 ARG 263 HG3 0.02 0.19 0.03 -0.04 1.67 1.86 1pwuB1 ARG 263 HD2 0.02 0.06 -0.06 -0.04 3.22 3.19 1pwuB1 ARG 263 HD3 0.03 -0.09 0.04 -0.04 3.22 3.16 1pwuB1 MET 264 H 0.06 0.23 0.20 -0.55 8.47 8.42 1pwuB1 MET 264 HA 0.18 0.11 0.35 -0.75 4.52 4.41 1pwuB1 MET 264 HB2 0.08 0.08 0.17 -0.04 2.15 2.44 1pwuB1 MET 264 HB3 0.07 -0.04 0.16 -0.04 2.03 2.18 1pwuB1 MET 264 HG2 0.08 -0.02 -0.22 -0.04 2.63 2.43 1pwuB1 MET 264 HG3 0.19 0.02 0.04 -0.04 2.56 2.78 1pwuB1 MET 264 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1pwuB1 LEU 265 H 0.08 0.12 -0.11 -0.55 8.37 7.92 1pwuB1 LEU 265 HA 0.14 0.11 0.46 -0.75 4.35 4.31 1pwuB1 LEU 265 HB2 0.05 0.01 0.11 -0.04 1.64 1.77 1pwuB1 LEU 265 HB3 0.06 0.04 -0.04 -0.04 1.64 1.65 1pwuB1 LEU 265 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1pwuB1 LEU 265 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1pwuB1 LEU 265 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1pwuB1 SER 266 H 0.08 0.16 -0.17 -0.55 8.46 7.99 1pwuB1 SER 266 HA 0.08 0.02 0.50 -0.75 4.49 4.34 1pwuB1 SER 266 HB2 0.05 0.36 0.18 -0.04 3.95 4.50 1pwuB1 SER 266 HB3 0.05 -0.04 0.05 -0.04 3.93 3.96 1pwuB1 ARG 267 H 0.09 0.65 -0.07 -0.55 8.46 8.59 1pwuB1 ARG 267 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1pwuB1 ARG 267 HB2 0.01 0.08 0.08 -0.04 1.90 2.02 1pwuB1 ARG 267 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.59 1pwuB1 ARG 267 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1pwuB1 ARG 267 HG3 0.02 0.12 -0.03 -0.04 1.67 1.73 1pwuB1 ARG 267 HD2 -0.01 0.23 -0.21 -0.04 3.22 3.19 1pwuB1 ARG 267 HD3 0.04 -0.11 -0.26 -0.04 3.22 2.86 1pwuB1 TYR 268 H 0.26 0.33 -0.37 -0.55 8.29 7.97 1pwuB1 TYR 268 HA 0.21 0.04 0.49 -0.75 4.56 4.55 1pwuB1 TYR 268 HB2 0.04 0.11 0.16 -0.04 3.06 3.34 1pwuB1 TYR 268 HB3 -0.00 -0.05 0.00 -0.04 2.98 2.88 1pwuB1 TYR 268 HD2 -0.06 0.32 0.11 -0.04 7.15 7.48 1pwuB1 TYR 268 HE2 -0.07 -0.01 -0.00 -0.04 6.85 6.72 1pwuB1 GLU 269 H 0.17 0.47 -0.11 -0.55 8.60 8.58 1pwuB1 GLU 269 HA 0.11 0.03 0.54 -0.75 4.29 4.22 1pwuB1 GLU 269 HB2 0.08 -0.03 0.11 -0.04 2.09 2.21 1pwuB1 GLU 269 HB3 0.09 0.12 0.25 -0.04 1.99 2.41 1pwuB1 GLU 269 HG2 0.08 0.05 -0.30 -0.04 2.34 2.13 1pwuB1 GLU 269 HG3 0.08 -0.06 -0.07 -0.04 2.34 2.24 1pwuB1 LYS 270 H 0.11 0.61 -0.11 -0.55 8.42 8.48 1pwuB1 LYS 270 HA 0.07 0.01 0.41 -0.75 4.32 4.06 1pwuB1 LYS 270 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 1pwuB1 LYS 270 HB3 0.08 0.14 0.11 -0.04 1.79 2.09 1pwuB1 LYS 270 HG2 0.00 -0.03 -0.19 -0.04 1.46 1.20 1pwuB1 LYS 270 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.31 1pwuB1 LYS 270 HD2 0.04 -0.07 0.01 -0.04 1.69 1.62 1pwuB1 LYS 270 HD3 0.05 0.04 -0.02 -0.04 1.68 1.70 1pwuB1 LYS 270 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.96 1pwuB1 LYS 270 HE3 -0.04 -0.15 0.06 -0.04 2.99 2.82 1pwuB1 TRP 271 H 0.27 0.50 -0.20 -0.55 7.97 7.99 1pwuB1 TRP 271 HA 0.05 0.00 0.38 -0.75 4.62 4.30 1pwuB1 TRP 271 HB2 -0.08 0.13 0.14 -0.04 3.23 3.38 1pwuB1 TRP 271 HB3 0.01 0.07 0.14 -0.04 3.23 3.40 1pwuB1 TRP 271 HD1 0.22 -0.11 0.04 -0.04 7.22 7.34 1pwuB1 TRP 271 HE1 0.40 -0.01 -0.00 -0.04 10.20 10.54 1pwuB1 TRP 271 HE3 -0.39 0.03 -0.04 -0.04 7.59 7.14 1pwuB1 TRP 271 HZ2 0.07 0.31 0.02 -0.04 7.44 7.80 1pwuB1 TRP 271 HZ3 -0.07 -0.01 -0.04 -0.04 7.13 6.97 1pwuB1 TRP 271 HH2 0.04 -0.02 -0.07 -0.04 7.19 7.10 1pwuB1 GLU 272 H 0.19 0.52 -0.28 -0.55 8.60 8.49 1pwuB1 GLU 272 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 1pwuB1 GLU 272 HB2 0.08 0.18 0.26 -0.04 2.09 2.57 1pwuB1 GLU 272 HB3 0.05 -0.05 -0.02 -0.04 1.99 1.92 1pwuB1 GLU 272 HG2 -0.07 0.02 0.06 -0.04 2.34 2.31 1pwuB1 GLU 272 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1pwuB1 LYS 273 H 0.16 0.57 -0.15 -0.55 8.42 8.44 1pwuB1 LYS 273 HA 0.14 0.01 0.53 -0.75 4.32 4.25 1pwuB1 LYS 273 HB2 0.22 0.12 0.09 -0.04 1.87 2.26 1pwuB1 LYS 273 HB3 0.32 -0.09 0.01 -0.04 1.79 1.98 1pwuB1 LYS 273 HG2 0.11 -0.09 0.02 -0.04 1.46 1.46 1pwuB1 LYS 273 HG3 0.12 0.32 0.11 -0.04 1.46 1.97 1pwuB1 LYS 273 HD2 0.17 -0.00 -0.04 -0.04 1.69 1.77 1pwuB1 LYS 273 HD3 0.17 0.04 0.02 -0.04 1.68 1.87 1pwuB1 LYS 273 HE2 0.07 -0.06 0.01 -0.04 2.99 2.97 1pwuB1 LYS 273 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 1pwuB1 ILE 274 H 0.20 0.54 -0.15 -0.55 8.25 8.30 1pwuB1 ILE 274 HA 0.31 0.06 0.39 -0.75 4.18 4.18 1pwuB1 ILE 274 HB 0.27 0.10 0.07 -0.04 1.89 2.30 1pwuB1 ILE 274 HG12 -0.02 0.28 0.05 -0.04 1.49 1.76 1pwuB1 ILE 274 HG13 -0.02 -0.04 -0.08 -0.04 1.21 1.03 1pwuB1 ILE 274 HG23 0.30 -0.01 -0.21 -0.04 0.93 0.96 1pwuB1 ILE 274 HD13 -0.33 -0.02 -0.10 -0.04 0.88 0.40 1pwuB1 LYS 275 H 0.22 0.53 -0.18 -0.55 8.42 8.44 1pwuB1 LYS 275 HA -0.61 0.01 0.33 -0.75 4.32 3.29 1pwuB1 LYS 275 HB2 0.13 0.06 0.08 -0.04 1.87 2.10 1pwuB1 LYS 275 HB3 0.03 0.12 0.12 -0.04 1.79 2.02 1pwuB1 LYS 275 HG2 -0.17 -0.06 -0.13 -0.04 1.46 1.06 1pwuB1 LYS 275 HG3 -0.28 -0.03 -0.03 -0.04 1.46 1.08 1pwuB1 LYS 275 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1pwuB1 LYS 275 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.59 1pwuB1 LYS 275 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1pwuB1 LYS 275 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1pwuB1 GLN 276 H 0.09 0.40 -0.35 -0.55 8.47 8.07 1pwuB1 GLN 276 HA 0.03 0.00 0.49 -0.75 4.36 4.12 1pwuB1 GLN 276 HB2 0.05 0.15 0.17 -0.04 2.15 2.48 1pwuB1 GLN 276 HB3 0.09 0.11 0.19 -0.04 2.02 2.36 1pwuB1 GLN 276 HG2 0.03 -0.03 -0.10 -0.04 2.40 2.26 1pwuB1 GLN 276 HG3 0.02 -0.05 0.08 -0.04 2.39 2.40 1pwuB1 GLN 276 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.93 1pwuB1 GLN 276 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1pwuB1 HIS 277 H 0.20 0.61 -0.09 -0.55 8.41 8.59 1pwuB1 HIS 277 HA -0.07 -0.04 0.43 -0.75 4.63 4.20 1pwuB1 HIS 277 HB2 -0.02 -0.07 0.16 -0.04 3.26 3.29 1pwuB1 HIS 277 HB3 0.03 0.15 0.13 -0.04 3.20 3.47 1pwuB1 HIS 277 HD2 -1.24 -0.02 -0.21 -0.04 6.97 5.45 1pwuB1 HIS 277 HE1 -0.17 0.09 0.11 -0.04 7.75 7.73 1pwuB1 TYR 278 H 0.14 0.28 -0.80 -0.55 8.29 7.35 1pwuB1 TYR 278 HA 0.02 0.15 0.94 -0.75 4.56 4.92 1pwuB1 TYR 278 HB2 -0.02 0.15 0.03 -0.04 3.06 3.18 1pwuB1 TYR 278 HB3 0.18 -0.16 0.15 -0.04 2.98 3.10 1pwuB1 TYR 278 HD2 -0.13 0.04 0.00 -0.04 7.15 7.02 1pwuB1 TYR 278 HE2 -0.23 0.03 -0.03 -0.04 6.85 6.59 1pwuB1 GLN 279 H 0.07 0.54 -0.12 -0.55 8.47 8.41 1pwuB1 GLN 279 HA 0.11 0.04 0.41 -0.75 4.36 4.17 1pwuB1 GLN 279 HB2 0.03 0.12 0.28 -0.04 2.15 2.54 1pwuB1 GLN 279 HB3 0.05 -0.04 0.16 -0.04 2.02 2.14 1pwuB1 GLN 279 HG2 0.02 -0.01 0.03 -0.04 2.40 2.39 1pwuB1 GLN 279 HG3 0.04 -0.04 -0.08 -0.04 2.39 2.27 1pwuB1 GLN 279 HE21 0.06 0.00 0.01 -0.04 6.97 7.00 1pwuB1 GLN 279 HE22 0.05 -0.03 0.04 -0.04 7.69 7.71 1pwuB1 HIS 280 H 0.16 0.20 -0.11 -0.55 8.41 8.12 1pwuB1 HIS 280 HA 0.04 0.06 0.40 -0.75 4.63 4.38 1pwuB1 HIS 280 HB2 0.01 0.01 0.10 -0.04 3.26 3.35 1pwuB1 HIS 280 HB3 0.05 0.02 0.07 -0.04 3.20 3.29 1pwuB1 HIS 280 HD2 0.03 -0.02 0.02 -0.04 6.97 6.96 1pwuB1 HIS 280 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1pwuB1 TRP 281 H 0.33 0.12 -0.21 -0.55 7.97 7.67 1pwuB1 TRP 281 HA -0.01 0.01 0.38 -0.75 4.62 4.25 1pwuB1 TRP 281 HB2 0.04 -0.01 0.18 -0.04 3.23 3.40 1pwuB1 TRP 281 HB3 0.20 0.15 0.20 -0.04 3.23 3.75 1pwuB1 TRP 281 HD1 -0.29 -0.04 0.14 -0.04 7.22 6.98 1pwuB1 TRP 281 HE1 -0.20 0.49 0.24 -0.04 10.20 10.68 1pwuB1 TRP 281 HE3 0.12 0.12 -0.05 -0.04 7.59 7.74 1pwuB1 TRP 281 HZ2 -0.06 0.00 -0.12 -0.04 7.44 7.23 1pwuB1 TRP 281 HZ3 0.05 0.22 0.09 -0.04 7.13 7.46 1pwuB1 TRP 281 HH2 -0.05 -0.01 -0.05 -0.04 7.19 7.04 1pwuB1 SER 282 H 0.42 0.73 -0.10 -0.55 8.46 8.96 1pwuB1 SER 282 HA -0.11 -0.02 0.49 -0.75 4.49 4.10 1pwuB1 SER 282 HB2 0.20 0.12 0.20 -0.04 3.95 4.43 1pwuB1 SER 282 HB3 0.16 -0.08 0.01 -0.04 3.93 3.99 1pwuB1 ASP 283 H 0.10 0.66 -0.01 -0.55 8.40 8.60 1pwuB1 ASP 283 HA 0.01 0.01 0.45 -0.75 4.63 4.34 1pwuB1 ASP 283 HB2 0.09 0.07 0.15 -0.04 2.71 2.98 1pwuB1 ASP 283 HB3 0.03 -0.08 0.12 -0.04 2.70 2.73 1pwuB1 SER 284 H -0.07 0.34 -0.50 -0.55 8.46 7.68 1pwuB1 SER 284 HA -0.03 0.13 0.85 -0.75 4.49 4.69 1pwuB1 SER 284 HB2 -0.05 -0.11 0.13 -0.04 3.95 3.87 1pwuB1 SER 284 HB3 0.04 -0.02 0.02 -0.04 3.93 3.93 1pwuB1 LEU 285 H -0.26 0.40 -0.12 -0.55 8.37 7.84 1pwuB1 LEU 285 HA -0.28 -0.05 0.48 -0.75 4.35 3.74 1pwuB1 LEU 285 HB2 -0.26 0.17 0.21 -0.04 1.64 1.71 1pwuB1 LEU 285 HB3 -0.22 -0.09 0.02 -0.04 1.64 1.31 1pwuB1 LEU 285 HG -1.13 0.21 0.14 -0.04 1.64 0.82 1pwuB1 LEU 285 HD13 -0.42 -0.03 0.01 -0.04 0.93 0.45 1pwuB1 LEU 285 HD23 -0.56 -0.04 0.03 -0.04 0.89 0.27 1pwuB1 SER 286 H -0.11 0.04 0.26 -0.55 8.46 8.10 1pwuB1 SER 286 HA -0.05 0.22 0.52 -0.75 4.49 4.43 1pwuB1 SER 286 HB2 -0.04 0.05 0.22 -0.04 3.95 4.14 1pwuB1 SER 286 HB3 -0.05 0.17 0.21 -0.04 3.93 4.22 1pwuB1 GLU 287 H -0.03 0.20 0.20 -0.55 8.60 8.43 1pwuB1 GLU 287 HA -0.03 0.18 0.47 -0.75 4.29 4.16 1pwuB1 GLU 287 HB2 -0.02 0.08 0.14 -0.04 2.09 2.25 1pwuB1 GLU 287 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 1pwuB1 GLU 287 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1pwuB1 GLU 287 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 1pwuB1 GLU 288 H -0.03 0.04 -0.15 -0.55 8.60 7.92 1pwuB1 GLU 288 HA -0.01 0.13 0.43 -0.75 4.29 4.09 1pwuB1 GLU 288 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 1pwuB1 GLU 288 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 1pwuB1 GLU 288 HG2 -0.00 0.00 -0.09 -0.04 2.34 2.21 1pwuB1 GLU 288 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1pwuB1 GLY 289 H -0.05 0.03 -0.28 -0.55 8.43 7.59 1pwuB1 GLY 289 HA2 -0.02 0.07 0.36 -0.51 4.01 3.91 1pwuB1 GLY 289 HA3 -0.08 0.09 0.28 -0.51 4.01 3.80 1pwuB1 ARG 290 H -0.06 0.47 -0.20 -0.55 8.46 8.12 1pwuB1 ARG 290 HA -0.02 0.03 0.34 -0.75 4.34 3.94 1pwuB1 ARG 290 HB2 -0.02 0.07 0.11 -0.04 1.90 2.01 1pwuB1 ARG 290 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 1pwuB1 ARG 290 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.60 1pwuB1 ARG 290 HG3 -0.07 0.17 0.01 -0.04 1.67 1.74 1pwuB1 ARG 290 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 1pwuB1 ARG 290 HD3 -0.02 0.08 -0.00 -0.04 3.22 3.23 1pwuB1 GLY 291 H -0.01 0.45 -0.33 -0.55 8.43 7.99 1pwuB1 GLY 291 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 1pwuB1 GLY 291 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1pwuB1 LEU 292 H 0.00 0.57 -0.23 -0.55 8.37 8.16 1pwuB1 LEU 292 HA 0.03 -0.02 0.43 -0.75 4.35 4.04 1pwuB1 LEU 292 HB2 0.01 0.15 0.24 -0.04 1.64 1.99 1pwuB1 LEU 292 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1pwuB1 LEU 292 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1pwuB1 LEU 292 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1pwuB1 LEU 292 HD23 0.06 -0.02 0.03 -0.04 0.89 0.91 1pwuB1 LEU 293 H 0.01 0.61 0.04 -0.55 8.37 8.48 1pwuB1 LEU 293 HA -0.01 -0.02 0.34 -0.75 4.35 3.90 1pwuB1 LEU 293 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 1pwuB1 LEU 293 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 1pwuB1 LEU 293 HG 0.03 0.14 0.01 -0.04 1.64 1.78 1pwuB1 LEU 293 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 1pwuB1 LEU 293 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 1pwuB1 LYS 294 H 0.01 0.60 -0.36 -0.55 8.42 8.12 1pwuB1 LYS 294 HA 0.01 0.01 0.44 -0.75 4.32 4.03 1pwuB1 LYS 294 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1pwuB1 LYS 294 HB3 0.01 0.11 0.11 -0.04 1.79 1.98 1pwuB1 LYS 294 HG2 0.02 0.01 -0.12 -0.04 1.46 1.32 1pwuB1 LYS 294 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1pwuB1 LYS 294 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1pwuB1 LYS 294 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1pwuB1 LYS 294 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 1pwuB1 LYS 294 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1pwuB1 LYS 295 H 0.03 0.62 0.01 -0.55 8.42 8.53 1pwuB1 LYS 295 HA 0.05 0.10 0.38 -0.75 4.32 4.10 1pwuB1 LYS 295 HB2 0.05 0.04 0.17 -0.04 1.87 2.09 1pwuB1 LYS 295 HB3 0.08 0.09 0.18 -0.04 1.79 2.10 1pwuB1 LYS 295 HG2 0.21 -0.09 -0.12 -0.04 1.46 1.42 1pwuB1 LYS 295 HG3 0.12 0.05 0.10 -0.04 1.46 1.69 1pwuB1 LYS 295 HD2 0.05 -0.05 0.00 -0.04 1.69 1.65 1pwuB1 LYS 295 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1pwuB1 LYS 295 HE2 0.08 0.07 0.00 -0.04 2.99 3.09 1pwuB1 LYS 295 HE3 0.23 -0.06 -0.03 -0.04 2.99 3.09 1pwuB1 LEU 296 H 0.04 0.50 -0.40 -0.55 8.37 7.97 1pwuB1 LEU 296 HA 0.07 -0.15 0.38 -0.75 4.35 3.89 1pwuB1 LEU 296 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1pwuB1 LEU 296 HB3 -0.00 0.27 0.10 -0.04 1.64 1.96 1pwuB1 LEU 296 HG 0.02 0.05 -0.21 -0.04 1.64 1.45 1pwuB1 LEU 296 HD13 0.14 -0.05 0.05 -0.04 0.93 1.03 1pwuB1 LEU 296 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 1pwuB1 GLN 297 H 0.02 0.45 -0.28 -0.55 8.47 8.11 1pwuB1 GLN 297 HA 0.01 0.03 0.69 -0.75 4.36 4.34 1pwuB1 GLN 297 HB2 0.00 0.12 0.14 -0.04 2.15 2.38 1pwuB1 GLN 297 HB3 -0.00 -0.08 0.07 -0.04 2.02 1.97 1pwuB1 GLN 297 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 1pwuB1 GLN 297 HG3 -0.01 0.02 -0.06 -0.04 2.39 2.30 1pwuB1 GLN 297 HE21 -0.01 -0.12 -0.10 -0.04 6.97 6.70 1pwuB1 GLN 297 HE22 -0.01 0.31 -0.13 -0.04 7.69 7.83 1pwuB1 ILE 298 H 0.03 0.37 -0.30 -0.55 8.25 7.80 1pwuB1 ILE 298 HA 0.02 0.15 0.91 -0.75 4.18 4.50 1pwuB1 ILE 298 HB 0.03 -0.01 0.09 -0.04 1.89 1.95 1pwuB1 ILE 298 HG12 0.01 -0.05 -0.42 -0.04 1.49 1.00 1pwuB1 ILE 298 HG13 0.02 -0.08 -0.07 -0.04 1.21 1.03 1pwuB1 ILE 298 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.82 1pwuB1 ILE 298 HD13 0.01 0.08 0.06 -0.04 0.88 0.99 1pwuB1 PRO 299 HA 0.10 0.16 0.52 -0.51 4.44 4.72 1pwuB1 PRO 299 HB2 0.03 -0.03 -0.10 -0.04 2.28 2.14 1pwuB1 PRO 299 HB3 0.05 -0.02 -0.18 -0.04 2.02 1.83 1pwuB1 PRO 299 HG2 0.02 -0.03 -0.00 -0.04 2.03 1.98 1pwuB1 PRO 299 HG3 0.03 -0.03 0.02 -0.04 2.03 2.01 1pwuB1 PRO 299 HD2 0.02 0.06 0.11 -0.04 3.68 3.83 1pwuB1 PRO 299 HD3 0.02 0.25 -0.17 -0.04 3.65 3.71 1pwuB1 ILE 300 H 0.17 0.30 0.31 -0.55 8.25 8.48 1pwuB1 ILE 300 HA 0.04 0.12 0.70 -0.75 4.18 4.28 1pwuB1 ILE 300 HB 0.07 -0.10 0.21 -0.04 1.89 2.03 1pwuB1 ILE 300 HG12 0.14 0.03 0.18 -0.04 1.49 1.80 1pwuB1 ILE 300 HG13 -0.05 -0.05 0.08 -0.04 1.21 1.14 1pwuB1 ILE 300 HG23 -0.02 0.04 -0.05 -0.04 0.93 0.86 1pwuB1 ILE 300 HD13 0.03 0.04 -0.02 -0.04 0.88 0.89 1pwuB1 GLU 301 H 0.02 0.14 0.16 -0.55 8.60 8.38 1pwuB1 GLU 301 HA -0.02 0.09 0.51 -0.75 4.29 4.12 1pwuB1 GLU 301 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 1pwuB1 GLU 301 HB3 -0.00 0.10 0.00 -0.04 1.99 2.05 1pwuB1 GLU 301 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 1pwuB1 GLU 301 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1pwuB1 PRO 302 HA -0.02 0.02 0.47 -0.51 4.44 4.39 1pwuB1 PRO 302 HB2 -0.11 -0.01 -0.07 -0.04 2.28 2.04 1pwuB1 PRO 302 HB3 -0.13 0.16 -0.01 -0.04 2.02 2.00 1pwuB1 PRO 302 HG2 -0.67 -0.09 0.08 -0.04 2.03 1.31 1pwuB1 PRO 302 HG3 -0.60 0.38 0.07 -0.04 2.03 1.84 1pwuB1 PRO 302 HD2 -0.16 -0.00 0.16 -0.04 3.68 3.64 1pwuB1 PRO 302 HD3 -0.13 0.17 -0.06 -0.04 3.65 3.59 1pwuB1 LYS 303 H 0.03 0.14 0.15 -0.55 8.42 8.18 1pwuB1 LYS 303 HA 0.09 0.15 0.74 -0.75 4.32 4.55 1pwuB1 LYS 303 HB2 0.01 -0.01 0.17 -0.04 1.87 2.01 1pwuB1 LYS 303 HB3 0.01 -0.16 0.03 -0.04 1.79 1.63 1pwuB1 LYS 303 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1pwuB1 LYS 303 HG3 0.01 0.15 -0.01 -0.04 1.46 1.57 1pwuB1 LYS 303 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1pwuB1 LYS 303 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.60 1pwuB1 LYS 303 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1pwuB1 LYS 303 HE3 0.00 0.06 0.00 -0.04 2.99 3.01 1pwuB1 LYS 304 H 0.10 0.23 0.14 -0.55 8.42 8.34 1pwuB1 LYS 304 HA 0.07 0.11 0.32 -0.75 4.32 4.06 1pwuB1 LYS 304 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.82 1pwuB1 LYS 304 HB3 -0.13 0.05 0.05 -0.04 1.79 1.72 1pwuB1 LYS 304 HG2 -0.13 0.06 0.04 -0.04 1.46 1.38 1pwuB1 LYS 304 HG3 0.08 0.07 0.11 -0.04 1.46 1.68 1pwuB1 LYS 304 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 1pwuB1 LYS 304 HD3 0.04 0.06 0.06 -0.04 1.68 1.80 1pwuB1 LYS 304 HE2 0.08 0.11 0.21 -0.04 2.99 3.35 1pwuB1 LYS 304 HE3 0.02 -0.26 0.17 -0.04 2.99 2.88 1pwuB1 ASP 305 H -0.04 0.06 -0.19 -0.55 8.40 7.68 1pwuB1 ASP 305 HA -0.24 0.10 0.36 -0.75 4.63 4.09 1pwuB1 ASP 305 HB2 -0.08 -0.06 0.09 -0.04 2.71 2.62 1pwuB1 ASP 305 HB3 -0.22 0.06 -0.03 -0.04 2.70 2.47 1pwuB1 ASP 306 H -0.07 0.06 -0.10 -0.55 8.40 7.74 1pwuB1 ASP 306 HA -0.04 0.02 0.27 -0.75 4.63 4.12 1pwuB1 ASP 306 HB2 0.00 0.09 0.06 -0.04 2.71 2.82 1pwuB1 ASP 306 HB3 0.00 0.03 0.00 -0.04 2.70 2.69 1pwuB1 ILE 307 H 0.02 0.38 -0.46 -0.55 8.25 7.64 1pwuB1 ILE 307 HA 0.05 0.02 0.32 -0.75 4.18 3.82 1pwuB1 ILE 307 HB 0.09 0.12 0.09 -0.04 1.89 2.15 1pwuB1 ILE 307 HG12 0.12 0.10 -0.09 -0.04 1.49 1.57 1pwuB1 ILE 307 HG13 0.28 -0.02 -0.16 -0.04 1.21 1.27 1pwuB1 ILE 307 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 1pwuB1 ILE 307 HD13 0.05 0.01 -0.09 -0.04 0.88 0.82 1pwuB1 ILE 308 H -0.03 0.54 0.06 -0.55 8.25 8.27 1pwuB1 ILE 308 HA 0.07 0.01 0.46 -0.75 4.18 3.97 1pwuB1 ILE 308 HB -0.04 0.05 0.17 -0.04 1.89 2.03 1pwuB1 ILE 308 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1pwuB1 ILE 308 HG13 -0.02 0.13 0.11 -0.04 1.21 1.38 1pwuB1 ILE 308 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.86 1pwuB1 ILE 308 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1pwuB1 HIS 309 H -0.03 0.53 -0.08 -0.55 8.41 8.28 1pwuB1 HIS 309 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1pwuB1 HIS 309 HB2 0.02 0.05 -0.03 -0.04 3.26 3.27 1pwuB1 HIS 309 HB3 0.01 -0.04 0.12 -0.04 3.20 3.25 1pwuB1 HIS 309 HD2 0.01 -0.01 -0.12 -0.04 6.97 6.81 1pwuB1 HIS 309 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1pwuB1 SER 310 H 0.09 0.30 -1.04 -0.55 8.46 7.27 1pwuB1 SER 310 HA 0.06 0.12 0.89 -0.75 4.49 4.81 1pwuB1 SER 310 HB2 0.05 -0.14 0.13 -0.04 3.95 3.95 1pwuB1 SER 310 HB3 0.05 0.06 -0.01 -0.04 3.93 3.99 1pwuB1 LEU 311 H 0.09 0.56 0.01 -0.55 8.37 8.48 1pwuB1 LEU 311 HA 0.09 0.05 0.74 -0.75 4.35 4.48 1pwuB1 LEU 311 HB2 0.08 0.13 0.12 -0.04 1.64 1.93 1pwuB1 LEU 311 HB3 0.10 -0.15 0.02 -0.04 1.64 1.56 1pwuB1 LEU 311 HG 0.11 0.26 0.07 -0.04 1.64 2.03 1pwuB1 LEU 311 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 1pwuB1 LEU 311 HD23 0.24 -0.02 -0.06 -0.04 0.89 1.01 1pwuB1 SER 312 H 0.04 0.06 0.19 -0.55 8.46 8.21 1pwuB1 SER 312 HA 0.01 0.23 0.62 -0.75 4.49 4.59 1pwuB1 SER 312 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 1pwuB1 SER 312 HB3 0.01 0.14 0.13 -0.04 3.93 4.17 1pwuB1 GLN 313 H -0.01 0.21 0.16 -0.55 8.47 8.28 1pwuB1 GLN 313 HA -0.01 0.15 0.35 -0.75 4.36 4.09 1pwuB1 GLN 313 HB2 -0.02 -0.05 0.12 -0.04 2.15 2.16 1pwuB1 GLN 313 HB3 -0.02 0.06 0.02 -0.04 2.02 2.04 1pwuB1 GLN 313 HG2 -0.01 -0.01 0.12 -0.04 2.40 2.46 1pwuB1 GLN 313 HG3 -0.01 0.03 0.05 -0.04 2.39 2.42 1pwuB1 GLN 313 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1pwuB1 GLN 313 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1pwuB1 GLU 314 H -0.04 0.08 -0.17 -0.55 8.60 7.92 1pwuB1 GLU 314 HA -0.07 0.14 0.42 -0.75 4.29 4.02 1pwuB1 GLU 314 HB2 -0.05 0.03 0.08 -0.04 2.09 2.10 1pwuB1 GLU 314 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.88 1pwuB1 GLU 314 HG2 -0.12 -0.00 -0.12 -0.04 2.34 2.05 1pwuB1 GLU 314 HG3 -0.08 0.02 0.06 -0.04 2.34 2.30 1pwuB1 GLU 315 H -0.10 0.05 -0.33 -0.55 8.60 7.67 1pwuB1 GLU 315 HA -0.61 0.04 0.44 -0.75 4.29 3.40 1pwuB1 GLU 315 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 1pwuB1 GLU 315 HB3 -0.02 0.07 0.05 -0.04 1.99 2.05 1pwuB1 GLU 315 HG2 -0.23 0.04 0.03 -0.04 2.34 2.13 1pwuB1 GLU 315 HG3 -0.08 -0.11 0.08 -0.04 2.34 2.19 1pwuB1 LYS 316 H -0.04 0.65 -0.09 -0.55 8.42 8.39 1pwuB1 LYS 316 HA 0.04 0.03 0.32 -0.75 4.32 3.96 1pwuB1 LYS 316 HB2 -0.00 0.08 0.01 -0.04 1.87 1.91 1pwuB1 LYS 316 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 1pwuB1 LYS 316 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.43 1pwuB1 LYS 316 HG3 0.02 0.09 -0.31 -0.04 1.46 1.21 1pwuB1 LYS 316 HD2 0.02 -0.07 -0.09 -0.04 1.69 1.51 1pwuB1 LYS 316 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.61 1pwuB1 LYS 316 HE2 0.07 0.19 -0.02 -0.04 2.99 3.19 1pwuB1 LYS 316 HE3 0.03 0.07 -0.11 -0.04 2.99 2.94 1pwuB1 GLU 317 H -0.08 0.22 -0.73 -0.55 8.60 7.46 1pwuB1 GLU 317 HA -0.03 0.08 0.49 -0.75 4.29 4.08 1pwuB1 GLU 317 HB2 -0.05 0.10 0.14 -0.04 2.09 2.24 1pwuB1 GLU 317 HB3 -0.08 0.11 0.18 -0.04 1.99 2.17 1pwuB1 GLU 317 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.20 1pwuB1 GLU 317 HG3 -0.03 -0.01 -0.08 -0.04 2.34 2.17 1pwuB1 LEU 318 H -0.19 0.45 0.06 -0.55 8.37 8.15 1pwuB1 LEU 318 HA -0.06 0.01 0.37 -0.75 4.35 3.92 1pwuB1 LEU 318 HB2 -0.59 0.10 0.18 -0.04 1.64 1.28 1pwuB1 LEU 318 HB3 -0.17 -0.04 -0.04 -0.04 1.64 1.35 1pwuB1 LEU 318 HG -0.09 -0.05 0.00 -0.04 1.64 1.46 1pwuB1 LEU 318 HD13 -0.14 0.07 0.01 -0.04 0.93 0.83 1pwuB1 LEU 318 HD23 -0.28 -0.03 -0.10 -0.04 0.89 0.44 1pwuB1 LEU 319 H -0.01 0.48 -0.30 -0.55 8.37 7.99 1pwuB1 LEU 319 HA 0.22 -0.02 0.37 -0.75 4.35 4.17 1pwuB1 LEU 319 HB2 0.29 -0.01 0.03 -0.04 1.64 1.91 1pwuB1 LEU 319 HB3 0.09 0.14 0.01 -0.04 1.64 1.85 1pwuB1 LEU 319 HG 0.07 0.03 -0.20 -0.04 1.64 1.49 1pwuB1 LEU 319 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.96 1pwuB1 LEU 319 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 1pwuB1 LYS 320 H 0.02 0.32 -0.36 -0.55 8.42 7.85 1pwuB1 LYS 320 HA 0.02 0.01 0.38 -0.75 4.32 3.97 1pwuB1 LYS 320 HB2 0.00 0.16 0.16 -0.04 1.87 2.15 1pwuB1 LYS 320 HB3 0.01 -0.04 0.04 -0.04 1.79 1.75 1pwuB1 LYS 320 HG2 0.01 -0.09 0.01 -0.04 1.46 1.35 1pwuB1 LYS 320 HG3 0.01 0.43 0.23 -0.04 1.46 2.08 1pwuB1 LYS 320 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.64 1pwuB1 LYS 320 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1pwuB1 LYS 320 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1pwuB1 LYS 320 HE3 0.00 0.05 -0.14 -0.04 2.99 2.86 1pwuB1 ARG 321 H 0.02 0.16 -0.27 -0.55 8.46 7.82 1pwuB1 ARG 321 HA 0.01 0.30 1.05 -0.75 4.34 4.95 1pwuB1 ARG 321 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 1pwuB1 ARG 321 HB3 0.00 0.02 -0.06 -0.04 1.80 1.72 1pwuB1 ARG 321 HG2 0.00 0.09 0.05 -0.04 1.67 1.77 1pwuB1 ARG 321 HG3 0.01 -0.07 -0.12 -0.04 1.67 1.45 1pwuB1 ARG 321 HD2 -0.01 -0.11 -0.05 -0.04 3.22 3.01 1pwuB1 ARG 321 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 1pwuB1 ILE 322 H 0.05 0.43 0.03 -0.55 8.25 8.21 1pwuB1 ILE 322 HA 0.04 -0.03 0.41 -0.75 4.18 3.85 1pwuB1 ILE 322 HB 0.11 0.09 0.09 -0.04 1.89 2.14 1pwuB1 ILE 322 HG12 0.06 0.00 -0.43 -0.04 1.49 1.08 1pwuB1 ILE 322 HG13 0.08 -0.06 -0.01 -0.04 1.21 1.18 1pwuB1 ILE 322 HG23 0.11 0.00 -0.04 -0.04 0.93 0.96 1pwuB1 ILE 322 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.86 1pwuB1 GLN 323 H 0.03 0.14 0.14 -0.55 8.47 8.23 1pwuB1 GLN 323 HA 0.01 0.14 0.63 -0.75 4.36 4.38 1pwuB1 GLN 323 HB2 0.01 0.04 0.23 -0.04 2.15 2.40 1pwuB1 GLN 323 HB3 0.00 -0.11 0.10 -0.04 2.02 1.97 1pwuB1 GLN 323 HG2 0.01 0.12 0.02 -0.04 2.40 2.52 1pwuB1 GLN 323 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 1pwuB1 GLN 323 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.88 1pwuB1 GLN 323 HE22 0.00 0.03 -0.06 -0.04 7.69 7.63 1pwuB1 ILE 324 H 0.01 0.39 0.08 -0.55 8.25 8.18 1pwuB1 ILE 324 HA -0.01 0.05 0.23 -0.75 4.18 3.69 1pwuB1 ILE 324 HB -0.00 0.01 0.06 -0.04 1.89 1.92 1pwuB1 ILE 324 HG12 0.02 -0.05 -0.08 -0.04 1.49 1.35 1pwuB1 ILE 324 HG13 0.02 0.25 -0.00 -0.04 1.21 1.43 1pwuB1 ILE 324 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.81 1pwuB1 ILE 324 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1pwuB1 ASP 325 H -0.01 0.12 -0.22 -0.55 8.40 7.74 1pwuB1 ASP 325 HA -0.03 0.08 0.44 -0.75 4.63 4.36 1pwuB1 ASP 325 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 1pwuB1 ASP 325 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 1pwuB1 SER 326 H -0.03 0.37 -0.45 -0.55 8.46 7.80 1pwuB1 SER 326 HA -0.03 0.11 0.48 -0.75 4.49 4.30 1pwuB1 SER 326 HB2 -0.01 0.01 0.16 -0.04 3.95 4.06 1pwuB1 SER 326 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.93 1pwuB1 SER 327 H -0.13 0.31 -0.62 -0.55 8.46 7.47 1pwuB1 SER 327 HA -0.35 0.11 0.84 -0.75 4.49 4.33 1pwuB1 SER 327 HB2 -1.33 -0.13 0.01 -0.04 3.95 2.46 1pwuB1 SER 327 HB3 -0.36 0.05 -0.01 -0.04 3.93 3.57 1pwuB1 ASP 328 H -0.23 0.20 0.12 -0.55 8.40 7.94 1pwuB1 ASP 328 HA -0.05 0.22 0.69 -0.75 4.63 4.74 1pwuB1 ASP 328 HB2 0.07 -0.02 0.17 -0.04 2.71 2.89 1pwuB1 ASP 328 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1pwuB1 PHE 329 H -0.66 0.02 -0.37 -0.55 8.34 6.77 1pwuB1 PHE 329 HA 0.05 0.24 0.90 -0.75 4.62 5.05 1pwuB1 PHE 329 HB2 0.04 0.04 0.13 -0.04 3.15 3.33 1pwuB1 PHE 329 HB3 0.05 0.02 -0.08 -0.04 3.06 3.01 1pwuB1 PHE 329 HD2 0.04 0.01 -0.28 -0.04 7.28 7.01 1pwuB1 PHE 329 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.23 1pwuB1 PHE 329 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 1pwuB1 LEU 330 H -0.14 0.24 -0.15 -0.55 8.37 7.77 1pwuB1 LEU 330 HA 0.14 0.19 0.96 -0.75 4.35 4.88 1pwuB1 LEU 330 HB2 -0.09 0.08 0.04 -0.04 1.64 1.62 1pwuB1 LEU 330 HB3 0.03 0.00 -0.07 -0.04 1.64 1.56 1pwuB1 LEU 330 HG 0.02 -0.10 -0.22 -0.04 1.64 1.30 1pwuB1 LEU 330 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 1pwuB1 LEU 330 HD23 0.22 0.06 -0.08 -0.04 0.89 1.05 1pwuB1 SER 331 H 0.06 0.14 0.12 -0.55 8.46 8.24 1pwuB1 SER 331 HA 0.03 0.18 0.52 -0.75 4.49 4.47 1pwuB1 SER 331 HB2 0.03 -0.01 0.13 -0.04 3.95 4.07 1pwuB1 SER 331 HB3 0.04 0.13 0.10 -0.04 3.93 4.16 1pwuB1 THR 332 H 0.02 0.21 0.18 -0.55 8.28 8.14 1pwuB1 THR 332 HA 0.02 0.14 0.38 -0.75 4.39 4.18 1pwuB1 THR 332 HB 0.02 0.04 0.01 -0.04 4.32 4.36 1pwuB1 THR 332 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 1pwuB1 GLU 333 H 0.03 0.08 -0.17 -0.55 8.60 7.99 1pwuB1 GLU 333 HA 0.04 0.12 0.39 -0.75 4.29 4.09 1pwuB1 GLU 333 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 1pwuB1 GLU 333 HB3 0.02 0.03 -0.02 -0.04 1.99 1.99 1pwuB1 GLU 333 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 1pwuB1 GLU 333 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1pwuB1 GLU 334 H 0.04 0.04 -0.37 -0.55 8.60 7.77 1pwuB1 GLU 334 HA 0.07 0.13 0.45 -0.75 4.29 4.20 1pwuB1 GLU 334 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 1pwuB1 GLU 334 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 1pwuB1 GLU 334 HG2 0.00 0.11 -0.03 -0.04 2.34 2.38 1pwuB1 GLU 334 HG3 0.03 -0.17 0.02 -0.04 2.34 2.18 1pwuB1 LYS 335 H 0.04 0.58 -0.09 -0.55 8.42 8.41 1pwuB1 LYS 335 HA 0.04 0.03 0.34 -0.75 4.32 3.97 1pwuB1 LYS 335 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 1pwuB1 LYS 335 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.64 1pwuB1 LYS 335 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1pwuB1 LYS 335 HG3 0.01 0.14 -0.35 -0.04 1.46 1.22 1pwuB1 LYS 335 HD2 -0.01 -0.08 -0.09 -0.04 1.69 1.47 1pwuB1 LYS 335 HD3 -0.02 -0.06 -0.09 -0.04 1.68 1.47 1pwuB1 LYS 335 HE2 -0.10 -0.04 0.07 -0.04 2.99 2.88 1pwuB1 LYS 335 HE3 -0.05 0.22 0.02 -0.04 2.99 3.14 1pwuB1 GLU 336 H 0.05 0.60 -0.20 -0.55 8.60 8.51 1pwuB1 GLU 336 HA 0.02 0.01 0.35 -0.75 4.29 3.92 1pwuB1 GLU 336 HB2 0.07 0.11 0.10 -0.04 2.09 2.33 1pwuB1 GLU 336 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 1pwuB1 GLU 336 HG2 0.03 0.36 0.09 -0.04 2.34 2.79 1pwuB1 GLU 336 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.27 1pwuB1 PHE 337 H 0.20 0.33 -0.33 -0.55 8.34 7.99 1pwuB1 PHE 337 HA 0.00 0.01 0.41 -0.75 4.62 4.29 1pwuB1 PHE 337 HB2 0.01 0.04 0.14 -0.04 3.15 3.29 1pwuB1 PHE 337 HB3 0.00 0.14 0.16 -0.04 3.06 3.32 1pwuB1 PHE 337 HD2 -0.00 0.00 -0.08 -0.04 7.28 7.16 1pwuB1 PHE 337 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 1pwuB1 PHE 337 HZ -0.01 -0.06 -0.30 -0.04 7.32 6.91 1pwuB1 LEU 338 H 0.15 0.55 -0.11 -0.55 8.37 8.40 1pwuB1 LEU 338 HA -0.06 0.01 0.46 -0.75 4.35 4.01 1pwuB1 LEU 338 HB2 0.04 0.08 0.17 -0.04 1.64 1.90 1pwuB1 LEU 338 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.57 1pwuB1 LEU 338 HG 0.18 0.12 0.01 -0.04 1.64 1.92 1pwuB1 LEU 338 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1pwuB1 LEU 338 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1pwuB1 LYS 339 H -0.01 0.78 0.00 -0.55 8.42 8.65 1pwuB1 LYS 339 HA -0.02 0.02 0.34 -0.75 4.32 3.90 1pwuB1 LYS 339 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 1pwuB1 LYS 339 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 1pwuB1 LYS 339 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.42 1pwuB1 LYS 339 HG3 0.00 0.12 0.03 -0.04 1.46 1.57 1pwuB1 LYS 339 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1pwuB1 LYS 339 HD3 -0.00 -0.10 -0.04 -0.04 1.68 1.50 1pwuB1 LYS 339 HE2 0.01 -0.03 -0.26 -0.04 2.99 2.67 1pwuB1 LYS 339 HE3 0.00 0.03 -0.09 -0.04 2.99 2.89 1pwuB1 LYS 340 H -0.13 0.33 -0.76 -0.55 8.42 7.31 1pwuB1 LYS 340 HA -0.08 0.05 0.58 -0.75 4.32 4.12 1pwuB1 LYS 340 HB2 -0.29 0.25 0.19 -0.04 1.87 1.98 1pwuB1 LYS 340 HB3 -0.15 -0.10 0.02 -0.04 1.79 1.51 1pwuB1 LYS 340 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.31 1pwuB1 LYS 340 HG3 -0.06 0.33 0.07 -0.04 1.46 1.76 1pwuB1 LYS 340 HD2 -0.06 0.00 0.00 -0.04 1.69 1.60 1pwuB1 LYS 340 HD3 -0.06 -0.06 0.00 -0.04 1.68 1.53 1pwuB1 LYS 340 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1pwuB1 LYS 340 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 1pwuB1 LEU 341 H -0.28 0.47 0.11 -0.55 8.37 8.12 1pwuB1 LEU 341 HA -0.15 -0.04 0.42 -0.75 4.35 3.81 1pwuB1 LEU 341 HB2 -0.12 0.20 0.22 -0.04 1.64 1.91 1pwuB1 LEU 341 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 1pwuB1 LEU 341 HG -0.63 0.14 0.09 -0.04 1.64 1.19 1pwuB1 LEU 341 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.88 1pwuB1 LEU 341 HD23 -0.15 -0.03 0.06 -0.04 0.89 0.72 1pwuB1 GLN 342 H -0.06 0.52 -0.30 -0.55 8.47 8.09 1pwuB1 GLN 342 HA 0.00 0.02 0.32 -0.75 4.36 3.95 1pwuB1 GLN 342 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.12 1pwuB1 GLN 342 HB3 -0.02 0.18 0.07 -0.04 2.02 2.21 1pwuB1 GLN 342 HG2 0.00 -0.04 -0.11 -0.04 2.40 2.21 1pwuB1 GLN 342 HG3 0.02 0.15 0.06 -0.04 2.39 2.57 1pwuB1 GLN 342 HE21 0.02 0.38 0.01 -0.04 6.97 7.34 1pwuB1 GLN 342 HE22 0.03 0.27 -0.09 -0.04 7.69 7.86 1pwuB1 ILE 343 H -0.04 0.29 -0.34 -0.55 8.25 7.61 1pwuB1 ILE 343 HA -0.02 0.02 0.36 -0.75 4.18 3.78 1pwuB1 ILE 343 HB -0.05 0.17 0.23 -0.04 1.89 2.21 1pwuB1 ILE 343 HG12 -0.03 0.49 0.28 -0.04 1.49 2.19 1pwuB1 ILE 343 HG13 -0.03 -0.11 0.06 -0.04 1.21 1.10 1pwuB1 ILE 343 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1pwuB1 ILE 343 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.79 1pwuB1 ASP 344 H -0.05 0.54 -0.11 -0.55 8.40 8.22 1pwuB1 ASP 344 HA -0.02 -0.02 0.34 -0.75 4.63 4.18 1pwuB1 ASP 344 HB2 -0.05 0.17 0.15 -0.04 2.71 2.95 1pwuB1 ASP 344 HB3 -0.03 -0.09 -0.00 -0.04 2.70 2.54 1pwuB1 ILE 345 H -0.01 0.52 -0.20 -0.55 8.25 8.01 1pwuB1 ILE 345 HA 0.01 -0.00 0.49 -0.75 4.18 3.93 1pwuB1 ILE 345 HB 0.01 0.09 0.17 -0.04 1.89 2.12 1pwuB1 ILE 345 HG12 0.01 0.12 0.04 -0.04 1.49 1.61 1pwuB1 ILE 345 HG13 0.03 -0.05 -0.03 -0.04 1.21 1.13 1pwuB1 ILE 345 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 1pwuB1 ILE 345 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.84 1pwuB1 ARG 346 H 0.00 0.69 0.11 -0.55 8.46 8.72 1pwuB1 ARG 346 HA 0.00 0.01 0.37 -0.75 4.34 3.97 1pwuB1 ARG 346 HB2 -0.00 0.13 0.11 -0.04 1.90 2.09 1pwuB1 ARG 346 HB3 -0.00 -0.08 0.08 -0.04 1.80 1.76 1pwuB1 ARG 346 HG2 0.00 -0.10 0.11 -0.04 1.67 1.65 1pwuB1 ARG 346 HG3 0.01 0.05 0.14 -0.04 1.67 1.83 1pwuB1 ARG 346 HD2 0.00 -0.10 0.03 -0.04 3.22 3.11 1pwuB1 ARG 346 HD3 0.01 0.22 0.09 -0.04 3.22 3.50 1pwuB1 ASP 347 H -0.00 0.26 -0.97 -0.55 8.40 7.13 1pwuB1 ASP 347 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1pwuB1 ASP 347 HB2 -0.01 0.24 0.09 -0.04 2.71 3.00 1pwuB1 ASP 347 HB3 -0.00 0.14 0.05 -0.04 2.70 2.84 1pwuB1 SER 348 H 0.00 0.36 -0.55 -0.55 8.46 7.73 1pwuB1 SER 348 HA 0.00 0.09 1.09 -0.75 4.49 4.91 1pwuB1 SER 348 HB2 0.01 0.13 -0.04 -0.04 3.95 4.00 1pwuB1 SER 348 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 1pwuB1 LEU 349 H 0.00 0.09 0.12 -0.55 8.37 8.03 1pwuB1 LEU 349 HA 0.00 -0.12 0.45 -0.75 4.35 3.93 1pwuB1 LEU 349 HB2 0.00 0.24 0.07 -0.04 1.64 1.91 1pwuB1 LEU 349 HB3 -0.00 -0.10 0.02 -0.04 1.64 1.51 1pwuB1 LEU 349 HG 0.00 0.01 -0.24 -0.04 1.64 1.37 1pwuB1 LEU 349 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1pwuB1 LEU 349 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1pwuB1 SER 350 H 0.00 0.09 0.11 -0.55 8.46 8.12 1pwuB1 SER 350 HA -0.00 0.14 0.29 -0.75 4.49 4.18 1pwuB1 SER 350 HB2 -0.00 -0.12 0.21 -0.04 3.95 4.00 1pwuB1 SER 350 HB3 -0.00 0.07 0.04 -0.04 3.93 4.00 1pwuB1 GLU 351 H -0.00 0.11 0.07 -0.55 8.60 8.23 1pwuB1 GLU 351 HA -0.00 0.06 0.38 -0.75 4.29 3.98 1pwuB1 GLU 351 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 1pwuB1 GLU 351 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 1pwuB1 GLU 351 HG2 -0.00 0.09 -0.47 -0.04 2.34 1.92 1pwuB1 GLU 351 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.27 1pwuB1 GLU 352 H -0.00 0.08 -0.22 -0.55 8.60 7.91 1pwuB1 GLU 352 HA -0.00 0.01 0.44 -0.75 4.29 3.99 1pwuB1 GLU 352 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.07 1pwuB1 GLU 352 HB3 -0.00 0.12 0.11 -0.04 1.99 2.18 1pwuB1 GLU 352 HG2 -0.00 0.12 -0.29 -0.04 2.34 2.13 1pwuB1 GLU 352 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.26 1pwuB1 GLU 353 H -0.00 0.41 0.02 -0.55 8.60 8.48 1pwuB1 GLU 353 HA 0.00 0.03 0.41 -0.75 4.29 3.98 1pwuB1 GLU 353 HB2 0.00 0.21 0.04 -0.04 2.09 2.30 1pwuB1 GLU 353 HB3 -0.00 -0.12 0.18 -0.04 1.99 2.01 1pwuB1 GLU 353 HG2 -0.00 -0.09 -0.21 -0.04 2.34 2.00 1pwuB1 GLU 353 HG3 0.00 0.06 0.02 -0.04 2.34 2.37 1pwuB1 LYS 354 H -0.00 0.49 -0.06 -0.55 8.42 8.30 1pwuB1 LYS 354 HA -0.00 -0.01 0.37 -0.75 4.32 3.92 1pwuB1 LYS 354 HB2 -0.00 -0.05 -0.04 -0.04 1.87 1.74 1pwuB1 LYS 354 HB3 -0.00 0.02 -0.06 -0.04 1.79 1.71 1pwuB1 LYS 354 HG2 -0.00 -0.06 -0.02 -0.04 1.46 1.33 1pwuB1 LYS 354 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1pwuB1 LYS 354 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 1pwuB1 LYS 354 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 1pwuB1 LYS 354 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1pwuB1 LYS 354 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1pwuB1 GLU 355 H -0.00 0.59 -0.20 -0.55 8.60 8.44 1pwuB1 GLU 355 HA -0.00 -0.02 0.49 -0.75 4.29 4.01 1pwuB1 GLU 355 HB2 -0.00 -0.07 0.09 -0.04 2.09 2.07 1pwuB1 GLU 355 HB3 -0.00 -0.01 0.26 -0.04 1.99 2.20 1pwuB1 GLU 355 HG2 -0.00 -0.09 -0.04 -0.04 2.34 2.16 1pwuB1 GLU 355 HG3 -0.00 0.07 -0.29 -0.04 2.34 2.08 1pwuB1 LEU 356 H -0.00 1.32 0.26 -0.55 8.37 9.40 1pwuB1 LEU 356 HA -0.00 -0.10 0.37 -0.75 4.35 3.87 1pwuB1 LEU 356 HB2 -0.00 -0.10 0.09 -0.04 1.64 1.59 1pwuB1 LEU 356 HB3 0.00 0.09 0.10 -0.04 1.64 1.78 1pwuB1 LEU 356 HG 0.00 0.07 -0.16 -0.04 1.64 1.52 1pwuB1 LEU 356 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 1pwuB1 LEU 356 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1pwuB1 LEU 357 H 0.00 0.45 -0.49 -0.55 8.37 7.78 1pwuB1 LEU 357 HA 0.00 0.10 0.45 -0.75 4.35 4.15 1pwuB1 LEU 357 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 1pwuB1 LEU 357 HB3 0.00 0.08 0.07 -0.04 1.64 1.74 1pwuB1 LEU 357 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 1pwuB1 LEU 357 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1pwuB1 LEU 357 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1pwuB1 ASN 366 HA 0.00 -0.05 0.25 -0.75 4.76 4.21 1pwuB1 ASN 366 HB2 0.00 -0.05 0.09 -0.04 2.88 2.89 1pwuB1 ASN 366 HB3 0.01 -0.00 0.11 -0.04 2.79 2.86 1pwuB1 ASN 366 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 1pwuB1 ASN 366 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1pwuB1 PRO 367 HA 0.02 0.15 0.54 -0.51 4.44 4.64 1pwuB1 PRO 367 HB2 0.03 -0.08 0.13 -0.04 2.28 2.32 1pwuB1 PRO 367 HB3 0.03 0.03 0.17 -0.04 2.02 2.22 1pwuB1 PRO 367 HG2 0.02 -0.00 0.06 -0.04 2.03 2.07 1pwuB1 PRO 367 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1pwuB1 PRO 367 HD2 0.02 0.05 0.09 -0.04 3.68 3.80 1pwuB1 PRO 367 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 1pwuB1 LEU 368 H 0.04 0.17 0.11 -0.55 8.37 8.14 1pwuB1 LEU 368 HA 0.04 0.12 0.71 -0.75 4.35 4.47 1pwuB1 LEU 368 HB2 0.06 -0.01 0.04 -0.04 1.64 1.69 1pwuB1 LEU 368 HB3 0.09 -0.07 -0.07 -0.04 1.64 1.55 1pwuB1 LEU 368 HG 0.02 0.22 -0.20 -0.04 1.64 1.63 1pwuB1 LEU 368 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1pwuB1 LEU 368 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 1pwuB1 SER 369 H 0.05 0.18 0.12 -0.55 8.46 8.26 1pwuB1 SER 369 HA 0.04 0.13 0.42 -0.75 4.49 4.33 1pwuB1 SER 369 HB2 0.03 -0.00 0.15 -0.04 3.95 4.09 1pwuB1 SER 369 HB3 0.03 0.17 0.16 -0.04 3.93 4.25 1pwuB1 GLU 370 H 0.05 0.21 0.22 -0.55 8.60 8.53 1pwuB1 GLU 370 HA 0.07 0.14 0.45 -0.75 4.29 4.20 1pwuB1 GLU 370 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 1pwuB1 GLU 370 HB3 0.05 0.04 0.10 -0.04 1.99 2.14 1pwuB1 GLU 370 HG2 0.05 -0.00 0.13 -0.04 2.34 2.47 1pwuB1 GLU 370 HG3 0.04 0.04 0.08 -0.04 2.34 2.46 1pwuB1 LYS 371 H 0.05 0.01 -0.43 -0.55 8.42 7.50 1pwuB1 LYS 371 HA 0.04 0.16 0.54 -0.75 4.32 4.31 1pwuB1 LYS 371 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 1pwuB1 LYS 371 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 1pwuB1 LYS 371 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.33 1pwuB1 LYS 371 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1pwuB1 LYS 371 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1pwuB1 LYS 371 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1pwuB1 LYS 371 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1pwuB1 LYS 371 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1pwuB1 GLU 372 H 0.07 0.10 -0.14 -0.55 8.60 8.09 1pwuB1 GLU 372 HA 0.18 0.08 0.38 -0.75 4.29 4.17 1pwuB1 GLU 372 HB2 0.10 0.11 0.06 -0.04 2.09 2.32 1pwuB1 GLU 372 HB3 0.13 0.05 -0.04 -0.04 1.99 2.09 1pwuB1 GLU 372 HG2 0.08 0.07 0.02 -0.04 2.34 2.47 1pwuB1 GLU 372 HG3 0.05 -0.11 0.05 -0.04 2.34 2.29 1pwuB1 LYS 373 H 0.13 0.47 -0.24 -0.55 8.42 8.22 1pwuB1 LYS 373 HA 0.35 0.05 0.36 -0.75 4.32 4.32 1pwuB1 LYS 373 HB2 0.17 0.12 0.02 -0.04 1.87 2.13 1pwuB1 LYS 373 HB3 0.11 0.05 0.06 -0.04 1.79 1.97 1pwuB1 LYS 373 HG2 0.04 0.01 -0.13 -0.04 1.46 1.34 1pwuB1 LYS 373 HG3 0.51 -0.03 0.01 -0.04 1.46 1.91 1pwuB1 LYS 373 HD2 0.10 -0.00 -0.00 -0.04 1.69 1.74 1pwuB1 LYS 373 HD3 0.16 0.00 -0.01 -0.04 1.68 1.79 1pwuB1 LYS 373 HE2 0.19 -0.01 0.00 -0.04 2.99 3.13 1pwuB1 LYS 373 HE3 0.13 0.06 -0.05 -0.04 2.99 3.08 1pwuB1 GLU 374 H 0.08 0.36 -0.29 -0.55 8.60 8.21 1pwuB1 GLU 374 HA -0.02 0.05 0.35 -0.75 4.29 3.92 1pwuB1 GLU 374 HB2 0.06 0.09 0.15 -0.04 2.09 2.36 1pwuB1 GLU 374 HB3 0.03 0.10 0.10 -0.04 1.99 2.18 1pwuB1 GLU 374 HG2 -0.34 -0.05 0.02 -0.04 2.34 1.92 1pwuB1 GLU 374 HG3 0.17 -0.01 0.02 -0.04 2.34 2.48 1pwuB1 PHE 375 H 0.18 0.29 -0.60 -0.55 8.34 7.66 1pwuB1 PHE 375 HA -0.10 0.04 0.55 -0.75 4.62 4.35 1pwuB1 PHE 375 HB2 -0.02 0.02 0.06 -0.04 3.15 3.18 1pwuB1 PHE 375 HB3 0.02 0.14 0.15 -0.04 3.06 3.32 1pwuB1 PHE 375 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 1pwuB1 PHE 375 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1pwuB1 PHE 375 HZ 0.01 0.04 -0.08 -0.04 7.32 7.25 1pwuB1 LEU 376 H 0.11 0.54 -0.05 -0.55 8.37 8.43 1pwuB1 LEU 376 HA -0.18 0.04 0.46 -0.75 4.35 3.91 1pwuB1 LEU 376 HB2 0.53 0.10 0.11 -0.04 1.64 2.34 1pwuB1 LEU 376 HB3 0.34 -0.05 -0.01 -0.04 1.64 1.88 1pwuB1 LEU 376 HG 0.18 0.25 0.03 -0.04 1.64 2.06 1pwuB1 LEU 376 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 1pwuB1 LEU 376 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 1pwuB1 LYS 377 H -0.10 0.47 -0.20 -0.55 8.42 8.04 1pwuB1 LYS 377 HA -0.14 0.06 0.41 -0.75 4.32 3.89 1pwuB1 LYS 377 HB2 -0.11 0.01 0.05 -0.04 1.87 1.78 1pwuB1 LYS 377 HB3 0.01 0.22 0.07 -0.04 1.79 2.05 1pwuB1 LYS 377 HG2 -0.66 0.00 0.02 -0.04 1.46 0.78 1pwuB1 LYS 377 HG3 -0.60 0.10 0.04 -0.04 1.46 0.97 1pwuB1 LYS 377 HD2 -0.04 -0.09 -0.13 -0.04 1.69 1.38 1pwuB1 LYS 377 HD3 -0.06 0.14 -0.02 -0.04 1.68 1.70 1pwuB1 LYS 377 HE2 -0.46 0.02 -0.03 -0.04 2.99 2.48 1pwuB1 LYS 377 HE3 -0.34 -0.08 -0.10 -0.04 2.99 2.43 1pwuB1 LYS 378 H -0.22 0.27 -0.44 -0.55 8.42 7.47 1pwuB1 LYS 378 HA -0.08 0.01 0.52 -0.75 4.32 4.01 1pwuB1 LYS 378 HB2 -0.16 0.14 0.16 -0.04 1.87 1.97 1pwuB1 LYS 378 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.63 1pwuB1 LYS 378 HG2 -0.64 -0.12 0.04 -0.04 1.46 0.70 1pwuB1 LYS 378 HG3 -0.69 0.39 0.15 -0.04 1.46 1.27 1pwuB1 LYS 378 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.63 1pwuB1 LYS 378 HD3 -0.10 -0.05 0.02 -0.04 1.68 1.52 1pwuB1 LYS 378 HE2 -0.38 -0.06 -0.00 -0.04 2.99 2.50 1pwuB1 LYS 378 HE3 -0.45 0.08 -0.04 -0.04 2.99 2.54 1pwuB1 LEU 379 H -0.26 0.51 -0.12 -0.55 8.37 7.96 1pwuB1 LEU 379 HA -0.11 0.00 0.33 -0.75 4.35 3.82 1pwuB1 LEU 379 HB2 -0.30 0.06 0.19 -0.04 1.64 1.55 1pwuB1 LEU 379 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.39 1pwuB1 LEU 379 HG -0.73 0.01 0.01 -0.04 1.64 0.89 1pwuB1 LEU 379 HD13 -0.46 -0.02 -0.08 -0.04 0.93 0.33 1pwuB1 LEU 379 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 1pwuB1 LYS 380 H -0.04 0.46 -0.45 -0.55 8.42 7.83 1pwuB1 LYS 380 HA 0.02 -0.03 0.33 -0.75 4.32 3.89 1pwuB1 LYS 380 HB2 0.06 0.12 0.11 -0.04 1.87 2.12 1pwuB1 LYS 380 HB3 0.01 0.13 0.11 -0.04 1.79 2.01 1pwuB1 LYS 380 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.33 1pwuB1 LYS 380 HG3 0.09 -0.11 0.03 -0.04 1.46 1.43 1pwuB1 LYS 380 HD2 0.10 0.04 0.01 -0.04 1.69 1.80 1pwuB1 LYS 380 HD3 0.03 0.06 -0.01 -0.04 1.68 1.73 1pwuB1 LYS 380 HE2 0.07 0.01 0.02 -0.04 2.99 3.05 1pwuB1 LYS 380 HE3 0.06 -0.07 -0.02 -0.04 2.99 2.92 1pwuB1 LEU 381 H 0.00 0.35 -0.14 -0.55 8.37 8.03 1pwuB1 LEU 381 HA 0.01 0.03 0.40 -0.75 4.35 4.04 1pwuB1 LEU 381 HB2 0.03 0.08 0.15 -0.04 1.64 1.86 1pwuB1 LEU 381 HB3 0.03 -0.10 0.04 -0.04 1.64 1.57 1pwuB1 LEU 381 HG 0.04 0.15 0.12 -0.04 1.64 1.92 1pwuB1 LEU 381 HD13 0.10 -0.04 -0.01 -0.04 0.93 0.93 1pwuB1 LEU 381 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 1pwuB1 ASP 382 H -0.01 0.37 -0.20 -0.55 8.40 8.01 1pwuB1 ASP 382 HA 0.00 0.05 0.48 -0.75 4.63 4.41 1pwuB1 ASP 382 HB2 -0.00 0.07 0.01 -0.04 2.71 2.75 1pwuB1 ASP 382 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 1pwuB1 ILE 383 H -0.04 0.38 -0.38 -0.55 8.25 7.66 1pwuB1 ILE 383 HA -0.16 0.15 0.87 -0.75 4.18 4.28 1pwuB1 ILE 383 HB -0.58 -0.09 0.11 -0.04 1.89 1.29 1pwuB1 ILE 383 HG12 -0.03 0.30 0.11 -0.04 1.49 1.83 1pwuB1 ILE 383 HG13 -0.11 -0.04 -0.21 -0.04 1.21 0.81 1pwuB1 ILE 383 HG23 0.13 0.03 -0.09 -0.04 0.93 0.96 1pwuB1 ILE 383 HD13 0.07 -0.06 -0.05 -0.04 0.88 0.79 1pwuB1 GLN 384 H -0.04 0.27 -0.27 -0.55 8.47 7.88 1pwuB1 GLN 384 HA -0.07 0.01 0.51 -0.75 4.36 4.06 1pwuB1 GLN 384 HB2 0.01 0.06 0.09 -0.04 2.15 2.26 1pwuB1 GLN 384 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1pwuB1 GLN 384 HG2 -0.01 0.22 0.15 -0.04 2.40 2.72 1pwuB1 GLN 384 HG3 -0.00 -0.09 0.03 -0.04 2.39 2.29 1pwuB1 GLN 384 HE21 -0.00 -0.18 -0.03 -0.04 6.97 6.72 1pwuB1 GLN 384 HE22 -0.01 0.54 0.04 -0.04 7.69 8.22 1pwuB1 PRO 385 HA 0.01 0.19 0.46 -0.51 4.44 4.59 1pwuB1 PRO 385 HB2 0.01 -0.10 -0.14 -0.04 2.28 2.01 1pwuB1 PRO 385 HB3 0.01 0.06 -0.17 -0.04 2.02 1.88 1pwuB1 PRO 385 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.95 1pwuB1 PRO 385 HG3 -0.06 0.09 0.04 -0.04 2.03 2.06 1pwuB1 PRO 385 HD2 -0.02 0.01 0.16 -0.04 3.68 3.78 1pwuB1 PRO 385 HD3 -0.07 0.17 0.25 -0.04 3.65 3.96 1pwuB1 TYR 386 H 0.15 0.71 0.20 -0.55 8.29 8.81 1pwuB1 TYR 386 HA 0.12 0.10 0.58 -0.75 4.56 4.60 1pwuB1 TYR 386 HB2 -0.06 0.08 0.13 -0.04 3.06 3.17 1pwuB1 TYR 386 HB3 -0.01 -0.12 0.33 -0.04 2.98 3.13 1pwuB1 TYR 386 HD2 -0.18 0.02 -0.01 -0.04 7.15 6.94 1pwuB1 TYR 386 HE2 -0.48 0.01 -0.06 -0.04 6.85 6.28 1pwuB1 ASP 387 H 0.06 0.34 0.02 -0.55 8.40 8.26 1pwuB1 ASP 387 HA 0.01 0.24 0.94 -0.75 4.63 5.07 1pwuB1 ASP 387 HB2 0.00 0.10 -0.21 -0.04 2.71 2.56 1pwuB1 ASP 387 HB3 -0.05 -0.03 0.10 -0.04 2.70 2.68 1pwuB1 ILE 388 H -0.01 0.34 0.04 -0.55 8.25 8.07 1pwuB1 ILE 388 HA -0.24 0.08 0.34 -0.75 4.18 3.62 1pwuB1 ILE 388 HB 0.08 0.05 0.11 -0.04 1.89 2.09 1pwuB1 ILE 388 HG12 0.18 -0.01 -0.03 -0.04 1.49 1.59 1pwuB1 ILE 388 HG13 0.09 0.04 -0.03 -0.04 1.21 1.27 1pwuB1 ILE 388 HG23 0.13 0.01 -0.12 -0.04 0.93 0.90 1pwuB1 ILE 388 HD13 0.19 0.02 -0.09 -0.04 0.88 0.95 1pwuB1 ASN 389 H -0.01 0.26 -0.05 -0.55 8.53 8.18 1pwuB1 ASN 389 HA -0.07 0.04 0.51 -0.75 4.76 4.48 1pwuB1 ASN 389 HB2 -0.00 0.11 0.12 -0.04 2.88 3.07 1pwuB1 ASN 389 HB3 -0.03 -0.00 -0.04 -0.04 2.79 2.68 1pwuB1 ASN 389 HD21 0.10 0.28 0.09 -0.04 7.03 7.45 1pwuB1 ASN 389 HD22 0.03 0.05 0.05 -0.04 7.74 7.82 1pwuB1 GLN 390 H -0.09 0.13 -0.34 -0.55 8.47 7.63 1pwuB1 GLN 390 HA -0.08 0.02 0.38 -0.75 4.36 3.93 1pwuB1 GLN 390 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.10 1pwuB1 GLN 390 HB3 -0.11 0.16 0.05 -0.04 2.02 2.09 1pwuB1 GLN 390 HG2 -0.05 0.05 -0.02 -0.04 2.40 2.35 1pwuB1 GLN 390 HG3 -0.08 0.01 -0.08 -0.04 2.39 2.20 1pwuB1 GLN 390 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1pwuB1 GLN 390 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.65 1pwuB1 ARG 391 H -0.30 0.43 -0.35 -0.55 8.46 7.69 1pwuB1 ARG 391 HA -0.29 0.05 0.34 -0.75 4.34 3.68 1pwuB1 ARG 391 HB2 -0.94 0.13 0.12 -0.04 1.90 1.17 1pwuB1 ARG 391 HB3 -0.56 0.03 -0.02 -0.04 1.80 1.21 1pwuB1 ARG 391 HG2 -0.59 -0.01 -0.04 -0.04 1.67 0.99 1pwuB1 ARG 391 HG3 -2.13 -0.01 -0.06 -0.04 1.67 -0.57 1pwuB1 ARG 391 HD2 -0.30 0.04 -0.08 -0.04 3.22 2.83 1pwuB1 ARG 391 HD3 -0.30 -0.07 -0.22 -0.04 3.22 2.60 1pwuB1 LEU 392 H -0.22 0.43 -0.08 -0.55 8.37 7.95 1pwuB1 LEU 392 HA -0.17 0.01 0.36 -0.75 4.35 3.80 1pwuB1 LEU 392 HB2 -0.19 -0.00 0.14 -0.04 1.64 1.55 1pwuB1 LEU 392 HB3 -0.19 0.14 -0.15 -0.04 1.64 1.40 1pwuB1 LEU 392 HG -0.19 0.04 0.05 -0.04 1.64 1.50 1pwuB1 LEU 392 HD13 -0.33 -0.01 0.03 -0.04 0.93 0.57 1pwuB1 LEU 392 HD23 -0.17 0.02 0.04 -0.04 0.89 0.75 1pwuB1 GLN 393 H -0.12 0.52 -0.27 -0.55 8.47 8.06 1pwuB1 GLN 393 HA -0.05 -0.02 0.39 -0.75 4.36 3.92 1pwuB1 GLN 393 HB2 -0.06 -0.02 0.09 -0.04 2.15 2.12 1pwuB1 GLN 393 HB3 -0.07 0.12 0.15 -0.04 2.02 2.18 1pwuB1 GLN 393 HG2 -0.01 0.05 -0.21 -0.04 2.40 2.19 1pwuB1 GLN 393 HG3 -0.01 -0.09 0.04 -0.04 2.39 2.29 1pwuB1 GLN 393 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1pwuB1 GLN 393 HE22 0.00 0.02 -0.05 -0.04 7.69 7.63 1pwuB1 ASP 394 H -0.10 0.69 -0.01 -0.55 8.40 8.42 1pwuB1 ASP 394 HA -0.06 -0.06 0.47 -0.75 4.63 4.23 1pwuB1 ASP 394 HB2 -0.12 0.12 0.07 -0.04 2.71 2.74 1pwuB1 ASP 394 HB3 -0.12 -0.05 0.03 -0.04 2.70 2.51 1pwuB1 THR 395 H -0.11 0.34 -0.48 -0.55 8.28 7.48 1pwuB1 THR 395 HA -0.07 0.22 0.84 -0.75 4.39 4.63 1pwuB1 THR 395 HB -0.10 0.06 -0.09 -0.04 4.32 4.15 1pwuB1 THR 395 HG23 -0.11 0.03 -0.15 -0.04 1.22 0.94 1pwuB1 GLY 396 H -0.08 0.25 -0.29 -0.55 8.43 7.76 1pwuB1 GLY 396 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.77 1pwuB1 GLY 396 HA3 -0.20 -0.05 0.30 -0.51 4.01 3.56 1pwuB1 GLY 397 H -0.14 0.29 -0.23 -0.55 8.43 7.81 1pwuB1 GLY 397 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.70 1pwuB1 GLY 397 HA3 -0.12 0.16 0.66 -0.51 4.01 4.20 1pwuB1 LEU 398 H -0.20 0.66 -0.46 -0.55 8.37 7.83 1pwuB1 LEU 398 HA -0.07 0.05 0.52 -0.75 4.35 4.09 1pwuB1 LEU 398 HB2 -0.10 0.18 0.22 -0.04 1.64 1.90 1pwuB1 LEU 398 HB3 -0.04 -0.10 0.18 -0.04 1.64 1.63 1pwuB1 LEU 398 HG -0.02 -0.02 0.04 -0.04 1.64 1.59 1pwuB1 LEU 398 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1pwuB1 LEU 398 HD23 -0.27 0.03 -0.01 -0.04 0.89 0.60 1pwuB1 ILE 399 H -0.07 0.67 0.01 -0.55 8.25 8.32 1pwuB1 ILE 399 HA -0.08 0.08 0.20 -0.75 4.18 3.62 1pwuB1 ILE 399 HB -0.03 0.00 -0.01 -0.04 1.89 1.81 1pwuB1 ILE 399 HG12 -0.04 0.17 0.16 -0.04 1.49 1.74 1pwuB1 ILE 399 HG13 -0.02 -0.02 -0.09 -0.04 1.21 1.03 1pwuB1 ILE 399 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.72 1pwuB1 ILE 399 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 1pwuB1 ASP 400 H -0.04 0.06 -0.36 -0.55 8.40 7.51 1pwuB1 ASP 400 HA -0.03 0.13 0.51 -0.75 4.63 4.48 1pwuB1 ASP 400 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.60 1pwuB1 ASP 400 HB3 -0.04 0.02 0.02 -0.04 2.70 2.66 1pwuB1 SER 401 H -0.07 0.39 -0.39 -0.55 8.46 7.85 1pwuB1 SER 401 HA -0.21 0.03 0.33 -0.75 4.49 3.89 1pwuB1 SER 401 HB2 -0.05 -0.01 0.15 -0.04 3.95 4.01 1pwuB1 SER 401 HB3 -0.09 0.14 0.16 -0.04 3.93 4.11 1pwuB1 PRO 402 HA -0.15 0.10 0.39 -0.51 4.44 4.27 1pwuB1 PRO 402 HB2 -0.22 -0.01 0.15 -0.04 2.28 2.17 1pwuB1 PRO 402 HB3 -0.19 0.02 0.12 -0.04 2.02 1.93 1pwuB1 PRO 402 HG2 -1.09 0.04 -0.10 -0.04 2.03 0.84 1pwuB1 PRO 402 HG3 -0.50 0.02 -0.01 -0.04 2.03 1.51 1pwuB1 PRO 402 HD2 -0.90 0.04 0.12 -0.04 3.68 2.89 1pwuB1 PRO 402 HD3 -0.32 0.18 0.16 -0.04 3.65 3.62 1pwuB1 SER 403 H -0.17 0.40 -0.66 -0.55 8.46 7.48 1pwuB1 SER 403 HA -0.09 0.13 0.40 -0.75 4.49 4.18 1pwuB1 SER 403 HB2 -0.04 -0.08 -0.08 -0.04 3.95 3.71 1pwuB1 SER 403 HB3 -0.06 0.11 -0.23 -0.04 3.93 3.71 1pwuB1 ILE 404 H -0.06 0.23 -0.33 -0.55 8.25 7.55 1pwuB1 ILE 404 HA 0.00 0.17 0.74 -0.75 4.18 4.34 1pwuB1 ILE 404 HB 0.05 -0.07 -0.00 -0.04 1.89 1.82 1pwuB1 ILE 404 HG12 0.01 0.06 -0.12 -0.04 1.49 1.39 1pwuB1 ILE 404 HG13 0.04 0.02 -0.35 -0.04 1.21 0.87 1pwuB1 ILE 404 HG23 0.02 0.00 -0.28 -0.04 0.93 0.63 1pwuB1 ILE 404 HD13 0.18 -0.02 -0.25 -0.04 0.88 0.76 1pwuB1 ASN 405 H 0.02 0.14 0.07 -0.55 8.53 8.22 1pwuB1 ASN 405 HA 0.01 0.08 0.39 -0.75 4.76 4.48 1pwuB1 ASN 405 HB2 0.02 -0.03 0.10 -0.04 2.88 2.94 1pwuB1 ASN 405 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 1pwuB1 ASN 405 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 1pwuB1 ASN 405 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1pwuB1 LEU 406 H 0.00 0.17 0.18 -0.55 8.37 8.17 1pwuB1 LEU 406 HA -0.00 0.16 0.35 -0.75 4.35 4.10 1pwuB1 LEU 406 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 1pwuB1 LEU 406 HB3 0.00 -0.06 0.11 -0.04 1.64 1.65 1pwuB1 LEU 406 HG -0.00 -0.02 -0.14 -0.04 1.64 1.44 1pwuB1 LEU 406 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1pwuB1 LEU 406 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1pwuB1 ASP 407 H 0.01 0.09 -0.18 -0.55 8.40 7.77 1pwuB1 ASP 407 HA -0.00 0.10 0.44 -0.75 4.63 4.42 1pwuB1 ASP 407 HB2 -0.01 0.05 -0.01 -0.04 2.71 2.70 1pwuB1 ASP 407 HB3 -0.00 0.04 0.08 -0.04 2.70 2.77 1pwuB1 VAL 408 H 0.01 0.15 -0.12 -0.55 8.24 7.73 1pwuB1 VAL 408 HA -0.04 0.03 0.37 -0.75 4.13 3.74 1pwuB1 VAL 408 HB 0.05 0.09 0.00 -0.04 2.12 2.22 1pwuB1 VAL 408 HG13 0.01 0.01 -0.08 -0.04 0.97 0.88 1pwuB1 VAL 408 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 1pwuB1 ARG 409 H 0.04 0.40 -0.46 -0.55 8.46 7.89 1pwuB1 ARG 409 HA 0.16 0.04 0.34 -0.75 4.34 4.13 1pwuB1 ARG 409 HB2 0.03 0.09 -0.18 -0.04 1.90 1.80 1pwuB1 ARG 409 HB3 0.02 0.09 0.02 -0.04 1.80 1.89 1pwuB1 ARG 409 HG2 0.02 -0.05 -0.08 -0.04 1.67 1.52 1pwuB1 ARG 409 HG3 0.01 0.05 -0.05 -0.04 1.67 1.64 1pwuB1 ARG 409 HD2 -0.02 -0.09 -0.08 -0.04 3.22 2.99 1pwuB1 ARG 409 HD3 -0.04 0.14 -0.22 -0.04 3.22 3.06 1pwuB1 LYS 410 H 0.03 0.49 -0.14 -0.55 8.42 8.24 1pwuB1 LYS 410 HA 0.04 0.04 0.48 -0.75 4.32 4.12 1pwuB1 LYS 410 HB2 0.01 0.12 0.20 -0.04 1.87 2.16 1pwuB1 LYS 410 HB3 0.02 -0.06 -0.01 -0.04 1.79 1.70 1pwuB1 LYS 410 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 1pwuB1 LYS 410 HG3 0.01 0.08 0.02 -0.04 1.46 1.53 1pwuB1 LYS 410 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1pwuB1 LYS 410 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1pwuB1 LYS 410 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 1pwuB1 LYS 410 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1pwuB1 GLN 411 H 0.02 0.49 -0.14 -0.55 8.47 8.29 1pwuB1 GLN 411 HA 0.02 0.01 0.40 -0.75 4.36 4.03 1pwuB1 GLN 411 HB2 -0.06 0.07 0.11 -0.04 2.15 2.23 1pwuB1 GLN 411 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1pwuB1 GLN 411 HG2 -0.08 -0.04 -0.06 -0.04 2.40 2.19 1pwuB1 GLN 411 HG3 -0.09 -0.02 0.03 -0.04 2.39 2.27 1pwuB1 GLN 411 HE21 -0.77 0.02 -0.02 -0.04 6.97 6.16 1pwuB1 GLN 411 HE22 -0.71 -0.02 -0.04 -0.04 7.69 6.87 1pwuB1 TYR 412 H 0.11 0.57 -0.18 -0.55 8.29 8.25 1pwuB1 TYR 412 HA 0.10 -0.04 0.34 -0.75 4.56 4.20 1pwuB1 TYR 412 HB2 0.00 0.22 0.13 -0.04 3.06 3.38 1pwuB1 TYR 412 HB3 -0.04 -0.05 -0.07 -0.04 2.98 2.79 1pwuB1 TYR 412 HD2 -0.15 0.01 -0.07 -0.04 7.15 6.90 1pwuB1 TYR 412 HE2 -0.59 -0.06 -0.27 -0.04 6.85 5.89 1pwuB1 LYS 413 H 0.14 0.47 -0.26 -0.55 8.42 8.22 1pwuB1 LYS 413 HA 0.07 -0.01 0.39 -0.75 4.32 4.02 1pwuB1 LYS 413 HB2 0.05 0.11 0.07 -0.04 1.87 2.07 1pwuB1 LYS 413 HB3 0.05 0.09 0.13 -0.04 1.79 2.03 1pwuB1 LYS 413 HG2 0.03 -0.01 -0.17 -0.04 1.46 1.27 1pwuB1 LYS 413 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 1pwuB1 LYS 413 HD2 0.01 0.02 -0.09 -0.04 1.69 1.60 1pwuB1 LYS 413 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1pwuB1 LYS 413 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1pwuB1 LYS 413 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1pwuB1 ARG 414 H 0.08 0.54 -0.23 -0.55 8.46 8.29 1pwuB1 ARG 414 HA 0.05 0.01 0.41 -0.75 4.34 4.06 1pwuB1 ARG 414 HB2 0.04 0.24 0.19 -0.04 1.90 2.32 1pwuB1 ARG 414 HB3 0.05 0.01 0.12 -0.04 1.80 1.94 1pwuB1 ARG 414 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.57 1pwuB1 ARG 414 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 1pwuB1 ARG 414 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1pwuB1 ARG 414 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1pwuB1 ASP 415 H 0.12 0.60 0.02 -0.55 8.40 8.59 1pwuB1 ASP 415 HA 0.08 -0.00 0.39 -0.75 4.63 4.35 1pwuB1 ASP 415 HB2 0.21 0.09 0.12 -0.04 2.71 3.09 1pwuB1 ASP 415 HB3 0.16 -0.05 -0.02 -0.04 2.70 2.74 1pwuB1 ILE 416 H 0.13 0.63 -0.26 -0.55 8.25 8.21 1pwuB1 ILE 416 HA 0.20 -0.03 0.43 -0.75 4.18 4.03 1pwuB1 ILE 416 HB 0.08 0.15 0.16 -0.04 1.89 2.24 1pwuB1 ILE 416 HG12 0.13 -0.10 0.02 -0.04 1.49 1.50 1pwuB1 ILE 416 HG13 0.13 0.09 0.08 -0.04 1.21 1.46 1pwuB1 ILE 416 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.83 1pwuB1 ILE 416 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 1pwuB1 GLN 417 H 0.08 0.60 -0.08 -0.55 8.47 8.53 1pwuB1 GLN 417 HA 0.08 0.02 0.45 -0.75 4.36 4.16 1pwuB1 GLN 417 HB2 0.05 0.09 0.14 -0.04 2.15 2.39 1pwuB1 GLN 417 HB3 0.04 -0.06 0.11 -0.04 2.02 2.07 1pwuB1 GLN 417 HG2 0.04 -0.06 0.03 -0.04 2.40 2.37 1pwuB1 GLN 417 HG3 0.05 0.26 0.15 -0.04 2.39 2.80 1pwuB1 GLN 417 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1pwuB1 GLN 417 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.66 1pwuB1 ASN 418 H 0.07 0.38 -0.46 -0.55 8.53 7.97 1pwuB1 ASN 418 HA 0.05 0.07 0.58 -0.75 4.76 4.71 1pwuB1 ASN 418 HB2 0.05 0.14 0.16 -0.04 2.88 3.19 1pwuB1 ASN 418 HB3 0.04 -0.08 -0.03 -0.04 2.79 2.67 1pwuB1 ASN 418 HD21 0.03 -0.08 -0.11 -0.04 7.03 6.83 1pwuB1 ASN 418 HD22 0.04 -0.04 -0.21 -0.04 7.74 7.50 1pwuB1 ILE 419 H 0.07 0.61 0.06 -0.55 8.25 8.44 1pwuB1 ILE 419 HA -0.00 -0.00 0.39 -0.75 4.18 3.82 1pwuB1 ILE 419 HB -0.01 0.08 0.11 -0.04 1.89 2.03 1pwuB1 ILE 419 HG12 -0.04 -0.07 -0.05 -0.04 1.49 1.29 1pwuB1 ILE 419 HG13 0.03 0.27 0.10 -0.04 1.21 1.57 1pwuB1 ILE 419 HG23 -0.56 -0.01 -0.09 -0.04 0.93 0.22 1pwuB1 ILE 419 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.70 1pwuB1 ASP 420 H 0.11 0.45 -0.35 -0.55 8.40 8.06 1pwuB1 ASP 420 HA 0.14 0.02 0.38 -0.75 4.63 4.41 1pwuB1 ASP 420 HB2 0.10 0.10 0.09 -0.04 2.71 2.96 1pwuB1 ASP 420 HB3 0.10 -0.01 -0.03 -0.04 2.70 2.71 1pwuB1 ALA 421 H 0.08 0.32 -0.26 -0.55 8.40 8.00 1pwuB1 ALA 421 HA 0.11 0.02 0.28 -0.75 4.34 3.99 1pwuB1 ALA 421 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 1pwuB1 LEU 422 H 0.12 0.29 -0.56 -0.55 8.37 7.67 1pwuB1 LEU 422 HA 0.25 -0.02 0.45 -0.75 4.35 4.28 1pwuB1 LEU 422 HB2 0.09 0.08 0.17 -0.04 1.64 1.94 1pwuB1 LEU 422 HB3 0.17 0.04 0.02 -0.04 1.64 1.83 1pwuB1 LEU 422 HG 0.17 -0.01 -0.01 -0.04 1.64 1.75 1pwuB1 LEU 422 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1pwuB1 LEU 422 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 1pwuB1 LEU 423 H 0.12 0.49 -0.16 -0.55 8.37 8.28 1pwuB1 LEU 423 HA -0.01 0.05 0.47 -0.75 4.35 4.10 1pwuB1 LEU 423 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 1pwuB1 LEU 423 HB3 -0.07 -0.03 -0.21 -0.04 1.64 1.29 1pwuB1 LEU 423 HG -0.01 0.11 -0.01 -0.04 1.64 1.70 1pwuB1 LEU 423 HD13 -0.17 -0.03 -0.24 -0.04 0.93 0.45 1pwuB1 LEU 423 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1pwuB1 HIS 424 H -0.17 0.32 0.03 -0.55 8.41 8.05 1pwuB1 HIS 424 HA 0.06 0.20 0.89 -0.75 4.63 5.02 1pwuB1 HIS 424 HB2 0.07 -0.09 0.04 -0.04 3.26 3.24 1pwuB1 HIS 424 HB3 0.09 0.10 -0.05 -0.04 3.20 3.30 1pwuB1 HIS 424 HD2 0.09 -0.06 -0.14 -0.04 6.97 6.82 1pwuB1 HIS 424 HE1 0.19 -0.04 0.09 -0.04 7.75 7.95 1pwuB1 GLN 425 H -0.54 0.07 0.13 -0.55 8.47 7.59 1pwuB1 GLN 425 HA 0.01 -0.02 0.52 -0.75 4.36 4.12 1pwuB1 GLN 425 HB2 -0.39 -0.07 0.26 -0.04 2.15 1.91 1pwuB1 GLN 425 HB3 -0.02 0.13 0.12 -0.04 2.02 2.22 1pwuB1 GLN 425 HG2 0.03 -0.08 0.10 -0.04 2.40 2.41 1pwuB1 GLN 425 HG3 -0.06 -0.08 0.12 -0.04 2.39 2.33 1pwuB1 GLN 425 HE21 -0.60 0.01 0.08 -0.04 6.97 6.42 1pwuB1 GLN 425 HE22 -0.56 0.01 0.14 -0.04 7.69 7.24 1pwuB1 SER 426 H 0.03 0.03 0.25 -0.55 8.46 8.23 1pwuB1 SER 426 HA 0.03 0.14 0.41 -0.75 4.49 4.32 1pwuB1 SER 426 HB2 0.02 0.06 0.10 -0.04 3.95 4.08 1pwuB1 SER 426 HB3 0.03 0.01 0.07 -0.04 3.93 3.99 1pwuB1 ILE 427 H 0.03 0.33 0.16 -0.55 8.25 8.21 1pwuB1 ILE 427 HA 0.01 0.15 0.52 -0.75 4.18 4.11 1pwuB1 ILE 427 HB 0.05 -0.00 -0.02 -0.04 1.89 1.88 1pwuB1 ILE 427 HG12 -0.02 -0.08 -0.15 -0.04 1.49 1.20 1pwuB1 ILE 427 HG13 0.05 -0.01 -0.19 -0.04 1.21 1.02 1pwuB1 ILE 427 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.79 1pwuB1 ILE 427 HD13 0.14 0.00 -0.09 -0.04 0.88 0.89 1pwuB1 GLY 428 H -0.02 0.35 0.12 -0.55 8.43 8.34 1pwuB1 GLY 428 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.82 1pwuB1 GLY 428 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 1pwuB1 SER 429 H -0.22 0.30 0.26 -0.55 8.46 8.25 1pwuB1 SER 429 HA -0.14 0.12 0.64 -0.75 4.49 4.36 1pwuB1 SER 429 HB2 -0.99 0.34 -0.17 -0.04 3.95 3.09 1pwuB1 SER 429 HB3 -1.57 -0.03 -0.01 -0.04 3.93 2.28 1pwuB1 THR 430 H -0.15 0.17 0.21 -0.55 8.28 7.96 1pwuB1 THR 430 HA -0.11 0.17 0.65 -0.75 4.39 4.34 1pwuB1 THR 430 HB -0.06 0.01 0.10 -0.04 4.32 4.33 1pwuB1 THR 430 HG23 -0.05 0.01 0.03 -0.04 1.22 1.17 1pwuB1 LEU 431 H -0.33 0.02 -0.01 -0.55 8.37 7.50 1pwuB1 LEU 431 HA -0.08 0.07 0.40 -0.75 4.35 3.99 1pwuB1 LEU 431 HB2 -0.43 0.04 0.02 -0.04 1.64 1.23 1pwuB1 LEU 431 HB3 0.06 0.01 0.04 -0.04 1.64 1.70 1pwuB1 LEU 431 HG -0.07 -0.09 0.06 -0.04 1.64 1.51 1pwuB1 LEU 431 HD13 0.07 -0.00 0.07 -0.04 0.93 1.03 1pwuB1 LEU 431 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1pwuB1 TYR 432 H -0.52 0.20 -0.54 -0.55 8.29 6.88 1pwuB1 TYR 432 HA -0.03 0.07 0.44 -0.75 4.56 4.28 1pwuB1 TYR 432 HB2 -0.03 0.01 -0.06 -0.04 3.06 2.94 1pwuB1 TYR 432 HB3 -0.01 0.11 -0.13 -0.04 2.98 2.91 1pwuB1 TYR 432 HD2 -0.05 0.12 -0.34 -0.04 7.15 6.85 1pwuB1 TYR 432 HE2 -0.11 0.07 -0.27 -0.04 6.85 6.50 1pwuB1 ASN 433 H 0.12 0.08 0.03 -0.55 8.53 8.22 1pwuB1 ASN 433 HA 0.03 0.15 0.64 -0.75 4.76 4.83 1pwuB1 ASN 433 HB2 0.01 -0.14 0.22 -0.04 2.88 2.93 1pwuB1 ASN 433 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1pwuB1 ASN 433 HD21 0.03 0.04 0.03 -0.04 7.03 7.08 1pwuB1 ASN 433 HD22 0.02 -0.14 0.10 -0.04 7.74 7.67 1pwuB1 LYS 434 H -0.01 0.04 0.11 -0.55 8.42 8.00 1pwuB1 LYS 434 HA -0.11 0.07 0.37 -0.75 4.32 3.89 1pwuB1 LYS 434 HB2 -0.05 -0.04 0.08 -0.04 1.87 1.81 1pwuB1 LYS 434 HB3 -0.34 0.04 -0.08 -0.04 1.79 1.37 1pwuB1 LYS 434 HG2 -0.10 0.06 0.04 -0.04 1.46 1.42 1pwuB1 LYS 434 HG3 -0.04 -0.05 0.07 -0.04 1.46 1.41 1pwuB1 LYS 434 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1pwuB1 LYS 434 HD3 -0.10 0.02 -0.03 -0.04 1.68 1.53 1pwuB1 LYS 434 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1pwuB1 LYS 434 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1pwuB1 ILE 435 H -0.27 0.17 0.15 -0.55 8.25 7.75 1pwuB1 ILE 435 HA -0.19 0.20 0.97 -0.75 4.18 4.41 1pwuB1 ILE 435 HB -0.16 -0.07 0.01 -0.04 1.89 1.62 1pwuB1 ILE 435 HG12 -0.18 0.15 -0.47 -0.04 1.49 0.94 1pwuB1 ILE 435 HG13 -0.32 0.02 -0.18 -0.04 1.21 0.68 1pwuB1 ILE 435 HG23 -0.17 -0.00 -0.30 -0.04 0.93 0.42 1pwuB1 ILE 435 HD13 -0.58 -0.00 -0.08 -0.04 0.88 0.18 1pwuB1 TYR 436 H -0.01 0.25 0.14 -0.55 8.29 8.12 1pwuB1 TYR 436 HA -0.16 0.42 1.14 -0.75 4.56 5.20 1pwuB1 TYR 436 HB2 -0.14 0.01 0.04 -0.04 3.06 2.92 1pwuB1 TYR 436 HB3 -0.34 0.00 -0.08 -0.04 2.98 2.53 1pwuB1 TYR 436 HD2 -0.07 0.04 -0.29 -0.04 7.15 6.79 1pwuB1 TYR 436 HE2 -0.03 -0.00 -0.14 -0.04 6.85 6.64 1pwuB1 LEU 437 H -0.17 0.45 0.32 -0.55 8.37 8.43 1pwuB1 LEU 437 HA -0.15 0.39 0.89 -0.75 4.35 4.72 1pwuB1 LEU 437 HB2 -0.11 -0.09 -0.06 -0.04 1.64 1.34 1pwuB1 LEU 437 HB3 -0.09 -0.02 -0.04 -0.04 1.64 1.44 1pwuB1 LEU 437 HG -0.11 -0.07 -0.43 -0.04 1.64 0.99 1pwuB1 LEU 437 HD13 -0.09 -0.02 -0.22 -0.04 0.93 0.56 1pwuB1 LEU 437 HD23 -0.08 0.09 -0.17 -0.04 0.89 0.68 1pwuB1 TYR 438 H 0.07 0.60 0.29 -0.55 8.29 8.70 1pwuB1 TYR 438 HA 0.06 0.39 1.20 -0.75 4.56 5.46 1pwuB1 TYR 438 HB2 -0.04 -0.03 -0.09 -0.04 3.06 2.85 1pwuB1 TYR 438 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.91 1pwuB1 TYR 438 HD2 -0.02 0.12 -0.29 -0.04 7.15 6.91 1pwuB1 TYR 438 HE2 -0.03 0.11 -0.09 -0.04 6.85 6.79 1pwuB1 GLU 439 H 0.23 0.50 0.22 -0.55 8.60 9.01 1pwuB1 GLU 439 HA 0.05 0.12 0.75 -0.75 4.29 4.46 1pwuB1 GLU 439 HB2 -0.06 0.07 -0.23 -0.04 2.09 1.83 1pwuB1 GLU 439 HB3 -0.04 -0.08 -0.02 -0.04 1.99 1.81 1pwuB1 GLU 439 HG2 -0.05 -0.02 -0.45 -0.04 2.34 1.78 1pwuB1 GLU 439 HG3 -0.06 0.13 -0.00 -0.04 2.34 2.37 1pwuB1 ASN 440 H 0.05 0.20 0.14 -0.55 8.53 8.37 1pwuB1 ASN 440 HA 0.12 0.28 0.80 -0.75 4.76 5.21 1pwuB1 ASN 440 HB2 0.02 -0.01 0.17 -0.04 2.88 3.02 1pwuB1 ASN 440 HB3 0.04 -0.05 0.04 -0.04 2.79 2.78 1pwuB1 ASN 440 HD21 -0.08 0.45 -0.29 -0.04 7.03 7.07 1pwuB1 ASN 440 HD22 -0.03 -0.01 -0.20 -0.04 7.74 7.47 1pwuB1 MET 441 H 0.19 0.66 0.29 -0.55 8.47 9.06 1pwuB1 MET 441 HA 0.09 0.21 1.01 -0.75 4.52 5.07 1pwuB1 MET 441 HB2 0.20 0.05 -0.29 -0.04 2.15 2.07 1pwuB1 MET 441 HB3 0.41 -0.04 -0.09 -0.04 2.03 2.26 1pwuB1 MET 441 HG2 0.13 0.23 -0.12 -0.04 2.63 2.82 1pwuB1 MET 441 HG3 0.07 -0.03 0.05 -0.04 2.56 2.61 1pwuB1 MET 441 HE3 -0.34 0.01 -0.12 -0.04 2.10 1.60 1pwuB1 ASN 442 H 0.06 0.17 0.15 -0.55 8.53 8.37 1pwuB1 ASN 442 HA 0.03 0.39 0.86 -0.75 4.76 5.30 1pwuB1 ASN 442 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 1pwuB1 ASN 442 HB3 0.03 -0.07 0.13 -0.04 2.79 2.84 1pwuB1 ASN 442 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 1pwuB1 ASN 442 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1pwuB1 ILE 443 H -0.03 0.29 0.26 -0.55 8.25 8.23 1pwuB1 ILE 443 HA -0.06 0.13 0.39 -0.75 4.18 3.89 1pwuB1 ILE 443 HB -0.17 0.04 0.08 -0.04 1.89 1.80 1pwuB1 ILE 443 HG12 -0.17 -0.04 0.02 -0.04 1.49 1.27 1pwuB1 ILE 443 HG13 -0.42 0.02 0.02 -0.04 1.21 0.79 1pwuB1 ILE 443 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.79 1pwuB1 ILE 443 HD13 -0.40 0.02 -0.11 -0.04 0.88 0.35 1pwuB1 ASN 444 H -0.01 0.13 -0.27 -0.55 8.53 7.84 1pwuB1 ASN 444 HA -0.01 0.07 0.09 -0.75 4.76 4.17 1pwuB1 ASN 444 HB2 0.01 0.01 -0.01 -0.04 2.88 2.85 1pwuB1 ASN 444 HB3 0.02 0.04 -0.02 -0.04 2.79 2.79 1pwuB1 ASN 444 HD21 0.00 0.09 -0.02 -0.04 7.03 7.06 1pwuB1 ASN 444 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 1pwuB1 ASN 445 H 0.02 0.27 -0.41 -0.55 8.53 7.86 1pwuB1 ASN 445 HA 0.04 0.09 0.39 -0.75 4.76 4.54 1pwuB1 ASN 445 HB2 0.04 0.13 0.03 -0.04 2.88 3.05 1pwuB1 ASN 445 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 1pwuB1 ASN 445 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1pwuB1 ASN 445 HD22 0.03 0.00 0.07 -0.04 7.74 7.81 1pwuB1 LEU 446 H -0.02 0.21 -0.47 -0.55 8.37 7.55 1pwuB1 LEU 446 HA -0.01 0.06 0.69 -0.75 4.35 4.33 1pwuB1 LEU 446 HB2 -0.13 0.07 0.08 -0.04 1.64 1.62 1pwuB1 LEU 446 HB3 -0.76 0.02 -0.08 -0.04 1.64 0.78 1pwuB1 LEU 446 HG -0.13 -0.03 -0.17 -0.04 1.64 1.27 1pwuB1 LEU 446 HD13 0.15 0.01 -0.25 -0.04 0.93 0.80 1pwuB1 LEU 446 HD23 0.20 0.02 -0.10 -0.04 0.89 0.97 1pwuB1 THR 447 H -0.06 0.45 -0.03 -0.55 8.28 8.09 1pwuB1 THR 447 HA 0.03 0.21 0.52 -0.75 4.39 4.40 1pwuB1 THR 447 HB 0.12 0.20 0.01 -0.04 4.32 4.61 1pwuB1 THR 447 HG23 -0.12 -0.02 -0.13 -0.04 1.22 0.91 1pwuB1 ALA 448 H 0.03 0.84 0.21 -0.55 8.40 8.94 1pwuB1 ALA 448 HA 0.01 -0.04 0.44 -0.75 4.34 4.00 1pwuB1 ALA 448 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1pwuB1 THR 449 H 0.03 0.21 -0.33 -0.55 8.28 7.65 1pwuB1 THR 449 HA 0.03 0.08 0.35 -0.75 4.39 4.09 1pwuB1 THR 449 HB 0.05 -0.06 0.02 -0.04 4.32 4.28 1pwuB1 THR 449 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 1pwuB1 LEU 450 H 0.04 0.16 -0.18 -0.55 8.37 7.84 1pwuB1 LEU 450 HA 0.03 0.09 0.46 -0.75 4.35 4.18 1pwuB1 LEU 450 HB2 0.06 0.09 0.01 -0.04 1.64 1.75 1pwuB1 LEU 450 HB3 0.06 0.00 0.00 -0.04 1.64 1.66 1pwuB1 LEU 450 HG 0.08 -0.03 -0.03 -0.04 1.64 1.62 1pwuB1 LEU 450 HD13 0.14 0.04 -0.13 -0.04 0.93 0.94 1pwuB1 LEU 450 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1pwuB1 GLY 451 H 0.00 0.36 -0.41 -0.55 8.43 7.84 1pwuB1 GLY 451 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.76 1pwuB1 GLY 451 HA3 -0.02 -0.02 0.22 -0.51 4.01 3.68 1pwuB1 ALA 452 H 0.01 0.43 -0.50 -0.55 8.40 7.79 1pwuB1 ALA 452 HA 0.00 0.03 0.48 -0.75 4.34 4.11 1pwuB1 ALA 452 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1pwuB1 ASP 453 H 0.01 0.38 -0.30 -0.55 8.40 7.94 1pwuB1 ASP 453 HA 0.00 0.27 0.94 -0.75 4.63 5.09 1pwuB1 ASP 453 HB2 0.02 -0.01 0.08 -0.04 2.71 2.75 1pwuB1 ASP 453 HB3 0.02 -0.06 0.18 -0.04 2.70 2.79 1pwuB1 LEU 454 H -0.01 0.25 -0.16 -0.55 8.37 7.90 1pwuB1 LEU 454 HA 0.01 -0.00 0.48 -0.75 4.35 4.08 1pwuB1 LEU 454 HB2 -0.05 0.04 0.03 -0.04 1.64 1.62 1pwuB1 LEU 454 HB3 -0.04 0.03 0.14 -0.04 1.64 1.73 1pwuB1 LEU 454 HG -0.05 0.03 -0.29 -0.04 1.64 1.28 1pwuB1 LEU 454 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1pwuB1 LEU 454 HD23 -0.13 0.00 -0.05 -0.04 0.89 0.67 1pwuB1 VAL 455 H -0.03 0.11 -0.01 -0.55 8.24 7.77 1pwuB1 VAL 455 HA -0.04 0.15 0.56 -0.75 4.13 4.05 1pwuB1 VAL 455 HB -0.02 -0.04 -0.02 -0.04 2.12 1.99 1pwuB1 VAL 455 HG13 -0.04 0.10 -0.03 -0.04 0.97 0.96 1pwuB1 VAL 455 HG23 -0.05 -0.00 0.05 -0.04 0.95 0.91 1pwuB1 ASP 456 H -0.03 0.63 0.20 -0.55 8.40 8.65 1pwuB1 ASP 456 HA -0.01 -0.01 0.44 -0.75 4.63 4.31 1pwuB1 ASP 456 HB2 -0.01 -0.06 -0.15 -0.04 2.71 2.45 1pwuB1 ASP 456 HB3 -0.02 0.35 0.09 -0.04 2.70 3.08 1pwuB1 SER 457 H -0.00 0.14 0.15 -0.55 8.46 8.19 1pwuB1 SER 457 HA -0.01 0.12 0.25 -0.75 4.49 4.10 1pwuB1 SER 457 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 1pwuB1 SER 457 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 1pwuB1 THR 458 H -0.00 -0.05 -0.33 -0.55 8.28 7.34 1pwuB1 THR 458 HA -0.00 0.15 0.55 -0.75 4.39 4.34 1pwuB1 THR 458 HB -0.00 -0.10 0.06 -0.04 4.32 4.24 1pwuB1 THR 458 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 1pwuB1 ASP 459 H -0.01 0.04 -0.11 -0.55 8.40 7.78 1pwuB1 ASP 459 HA -0.01 0.21 0.94 -0.75 4.63 5.02 1pwuB1 ASP 459 HB2 -0.00 0.04 -0.04 -0.04 2.71 2.67 1pwuB1 ASP 459 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.73 1pwuB1 ASN 460 H -0.02 0.20 0.05 -0.55 8.53 8.22 1pwuB1 ASN 460 HA -0.03 0.20 0.37 -0.75 4.76 4.54 1pwuB1 ASN 460 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.89 1pwuB1 ASN 460 HB3 -0.04 0.03 0.01 -0.04 2.79 2.76 1pwuB1 ASN 460 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1pwuB1 ASN 460 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1pwuB1 THR 461 H -0.03 0.03 -0.18 -0.55 8.28 7.55 1pwuB1 THR 461 HA -0.08 0.10 0.43 -0.75 4.39 4.08 1pwuB1 THR 461 HB -0.03 0.13 0.24 -0.04 4.32 4.62 1pwuB1 THR 461 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.22 1pwuB1 LYS 462 H -0.04 0.41 -0.49 -0.55 8.42 7.75 1pwuB1 LYS 462 HA -0.03 0.15 0.99 -0.75 4.32 4.67 1pwuB1 LYS 462 HB2 -0.02 0.08 0.09 -0.04 1.87 1.99 1pwuB1 LYS 462 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.75 1pwuB1 LYS 462 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 1pwuB1 LYS 462 HG3 -0.00 -0.03 -0.15 -0.04 1.46 1.24 1pwuB1 LYS 462 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1pwuB1 LYS 462 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1pwuB1 LYS 462 HE2 -0.01 0.05 0.03 -0.04 2.99 3.01 1pwuB1 LYS 462 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1pwuB1 ILE 463 H -0.04 0.13 0.19 -0.55 8.25 7.97 1pwuB1 ILE 463 HA -0.04 0.23 0.82 -0.75 4.18 4.43 1pwuB1 ILE 463 HB -0.09 -0.08 0.03 -0.04 1.89 1.71 1pwuB1 ILE 463 HG12 -0.11 0.03 -0.29 -0.04 1.49 1.08 1pwuB1 ILE 463 HG13 -0.10 -0.02 -0.29 -0.04 1.21 0.77 1pwuB1 ILE 463 HG23 -0.02 -0.02 -0.32 -0.04 0.93 0.54 1pwuB1 ILE 463 HD13 -0.10 0.04 -0.13 -0.04 0.88 0.65 1pwuB1 ASN 464 H 0.00 0.94 0.25 -0.55 8.53 9.18 1pwuB1 ASN 464 HA 0.01 0.00 0.58 -0.75 4.76 4.60 1pwuB1 ASN 464 HB2 0.03 0.28 0.29 -0.04 2.88 3.43 1pwuB1 ASN 464 HB3 0.03 -0.22 0.12 -0.04 2.79 2.68 1pwuB1 ASN 464 HD21 0.00 -0.09 0.02 -0.04 7.03 6.92 1pwuB1 ASN 464 HD22 0.01 -0.06 0.04 -0.04 7.74 7.69 1pwuB1 ARG 465 H 0.02 0.26 0.27 -0.55 8.46 8.45 1pwuB1 ARG 465 HA 0.10 0.05 0.30 -0.75 4.34 4.04 1pwuB1 ARG 465 HB2 0.03 -0.02 0.16 -0.04 1.90 2.02 1pwuB1 ARG 465 HB3 0.07 0.05 -0.01 -0.04 1.80 1.87 1pwuB1 ARG 465 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1pwuB1 ARG 465 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 1pwuB1 ARG 465 HD2 -0.08 0.01 0.03 -0.04 3.22 3.14 1pwuB1 ARG 465 HD3 -0.03 0.03 0.19 -0.04 3.22 3.37 1pwuB1 GLY 466 H 0.06 0.05 -0.37 -0.55 8.43 7.62 1pwuB1 GLY 466 HA2 0.07 0.09 0.40 -0.51 4.01 4.06 1pwuB1 GLY 466 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 1pwuB1 ILE 467 H 0.07 0.19 0.01 -0.55 8.25 7.97 1pwuB1 ILE 467 HA 0.07 0.00 0.35 -0.75 4.18 3.85 1pwuB1 ILE 467 HB 0.06 0.15 0.11 -0.04 1.89 2.16 1pwuB1 ILE 467 HG12 0.03 0.03 -0.07 -0.04 1.49 1.44 1pwuB1 ILE 467 HG13 0.04 -0.07 0.03 -0.04 1.21 1.17 1pwuB1 ILE 467 HG23 0.05 0.01 -0.18 -0.04 0.93 0.76 1pwuB1 ILE 467 HD13 0.03 0.07 0.06 -0.04 0.88 1.01 1pwuB1 PHE 468 H 0.22 0.43 -0.48 -0.55 8.34 7.96 1pwuB1 PHE 468 HA 0.08 0.01 0.28 -0.75 4.62 4.24 1pwuB1 PHE 468 HB2 0.02 -0.02 -0.14 -0.04 3.15 2.98 1pwuB1 PHE 468 HB3 0.04 0.11 0.07 -0.04 3.06 3.24 1pwuB1 PHE 468 HD2 0.05 0.02 -0.12 -0.04 7.28 7.18 1pwuB1 PHE 468 HE2 0.09 0.02 -0.16 -0.04 7.38 7.28 1pwuB1 PHE 468 HZ 0.09 0.11 -0.26 -0.04 7.32 7.21 1pwuB1 ASN 469 H 0.19 0.64 -0.03 -0.55 8.53 8.79 1pwuB1 ASN 469 HA -0.15 0.01 0.36 -0.75 4.76 4.22 1pwuB1 ASN 469 HB2 0.07 0.15 0.19 -0.04 2.88 3.25 1pwuB1 ASN 469 HB3 0.02 -0.04 0.04 -0.04 2.79 2.77 1pwuB1 ASN 469 HD21 0.12 -0.09 -0.01 -0.04 7.03 7.01 1pwuB1 ASN 469 HD22 0.09 -0.02 0.01 -0.04 7.74 7.78 1pwuB1 GLU 470 H 0.03 0.35 -0.30 -0.55 8.60 8.13 1pwuB1 GLU 470 HA -0.02 0.03 0.46 -0.75 4.29 4.00 1pwuB1 GLU 470 HB2 0.05 0.10 0.14 -0.04 2.09 2.34 1pwuB1 GLU 470 HB3 0.04 -0.04 -0.06 -0.04 1.99 1.89 1pwuB1 GLU 470 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1pwuB1 GLU 470 HG3 0.03 0.04 -0.00 -0.04 2.34 2.36 1pwuB1 PHE 471 H 0.10 0.59 -0.07 -0.55 8.34 8.41 1pwuB1 PHE 471 HA -0.01 -0.05 0.31 -0.75 4.62 4.11 1pwuB1 PHE 471 HB2 -0.08 -0.05 0.06 -0.04 3.15 3.04 1pwuB1 PHE 471 HB3 -0.19 0.17 0.12 -0.04 3.06 3.12 1pwuB1 PHE 471 HD2 -0.24 0.01 -0.13 -0.04 7.28 6.87 1pwuB1 PHE 471 HE2 -0.36 -0.02 -0.10 -0.04 7.38 6.86 1pwuB1 PHE 471 HZ -0.19 -0.02 -0.10 -0.04 7.32 6.97 1pwuB1 LYS 472 H -0.20 0.35 -0.51 -0.55 8.42 7.51 1pwuB1 LYS 472 HA -0.22 0.06 0.57 -0.75 4.32 3.98 1pwuB1 LYS 472 HB2 -0.49 -0.04 -0.04 -0.04 1.87 1.25 1pwuB1 LYS 472 HB3 -0.34 0.08 0.07 -0.04 1.79 1.56 1pwuB1 LYS 472 HG2 -0.10 0.02 -0.22 -0.04 1.46 1.13 1pwuB1 LYS 472 HG3 -0.08 -0.04 0.01 -0.04 1.46 1.30 1pwuB1 LYS 472 HD2 -0.06 0.10 0.01 -0.04 1.69 1.69 1pwuB1 LYS 472 HD3 -0.12 -0.06 -0.03 -0.04 1.68 1.43 1pwuB1 LYS 472 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1pwuB1 LYS 472 HE3 0.02 -0.07 0.04 -0.04 2.99 2.93 1pwuB1 LYS 473 H -0.11 0.52 0.01 -0.55 8.42 8.28 1pwuB1 LYS 473 HA -0.07 -0.02 0.35 -0.75 4.32 3.83 1pwuB1 LYS 473 HB2 -0.05 0.09 0.21 -0.04 1.87 2.07 1pwuB1 LYS 473 HB3 -0.08 -0.01 0.12 -0.04 1.79 1.78 1pwuB1 LYS 473 HG2 -0.06 -0.01 -0.21 -0.04 1.46 1.15 1pwuB1 LYS 473 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 1pwuB1 LYS 473 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1pwuB1 LYS 473 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.57 1pwuB1 LYS 473 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.86 1pwuB1 LYS 473 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1pwuB1 ASN 474 H -0.14 0.17 -0.28 -0.55 8.53 7.74 1pwuB1 ASN 474 HA -0.10 0.27 1.00 -0.75 4.76 5.17 1pwuB1 ASN 474 HB2 -0.18 -0.02 0.08 -0.04 2.88 2.72 1pwuB1 ASN 474 HB3 -0.17 -0.05 0.15 -0.04 2.79 2.67 1pwuB1 ASN 474 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.86 1pwuB1 ASN 474 HD22 -0.09 0.02 0.04 -0.04 7.74 7.67 1pwuB1 PHE 475 H -0.03 0.62 -0.22 -0.55 8.34 8.16 1pwuB1 PHE 475 HA -0.33 0.01 0.86 -0.75 4.62 4.40 1pwuB1 PHE 475 HB2 -0.33 0.14 0.01 -0.04 3.15 2.93 1pwuB1 PHE 475 HB3 -0.26 0.06 0.19 -0.04 3.06 3.01 1pwuB1 PHE 475 HD2 -0.30 -0.03 -0.03 -0.04 7.28 6.87 1pwuB1 PHE 475 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.26 1pwuB1 PHE 475 HZ 0.47 0.05 -0.04 -0.04 7.32 7.75 1pwuB1 LYS 476 H -0.24 0.11 -0.03 -0.55 8.42 7.71 1pwuB1 LYS 476 HA -0.14 0.29 0.84 -0.75 4.32 4.56 1pwuB1 LYS 476 HB2 -0.15 -0.07 0.08 -0.04 1.87 1.69 1pwuB1 LYS 476 HB3 0.05 0.02 0.04 -0.04 1.79 1.87 1pwuB1 LYS 476 HG2 -0.11 -0.04 -0.15 -0.04 1.46 1.13 1pwuB1 LYS 476 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.39 1pwuB1 LYS 476 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 1pwuB1 LYS 476 HD3 -0.07 0.06 -0.28 -0.04 1.68 1.34 1pwuB1 LYS 476 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.90 1pwuB1 LYS 476 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.90 1pwuB1 TYR 477 H -0.55 0.04 0.19 -0.55 8.29 7.42 1pwuB1 TYR 477 HA -0.07 0.30 1.05 -0.75 4.56 5.09 1pwuB1 TYR 477 HB2 -0.01 0.03 0.02 -0.04 3.06 3.06 1pwuB1 TYR 477 HB3 -0.03 0.08 -0.06 -0.04 2.98 2.93 1pwuB1 TYR 477 HD2 -0.02 0.03 -0.20 -0.04 7.15 6.92 1pwuB1 TYR 477 HE2 -0.06 0.03 -0.09 -0.04 6.85 6.69 1pwuB1 SER 478 H 0.17 0.91 0.38 -0.55 8.46 9.38 1pwuB1 SER 478 HA 0.26 -0.02 0.78 -0.75 4.49 4.76 1pwuB1 SER 478 HB2 0.47 0.07 -0.14 -0.04 3.95 4.31 1pwuB1 SER 478 HB3 0.26 0.00 -0.04 -0.04 3.93 4.12 1pwuB1 ILE 479 H 0.13 0.32 -0.04 -0.55 8.25 8.12 1pwuB1 ILE 479 HA 0.04 0.26 0.98 -0.75 4.18 4.71 1pwuB1 ILE 479 HB 0.06 -0.05 -0.36 -0.04 1.89 1.51 1pwuB1 ILE 479 HG12 0.04 0.04 -0.13 -0.04 1.49 1.40 1pwuB1 ILE 479 HG13 0.11 -0.14 -0.46 -0.04 1.21 0.68 1pwuB1 ILE 479 HG23 0.04 0.01 -0.23 -0.04 0.93 0.71 1pwuB1 ILE 479 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.61 1pwuB1 SER 480 H -0.01 0.57 0.18 -0.55 8.46 8.66 1pwuB1 SER 480 HA -0.05 0.07 1.00 -0.75 4.49 4.76 1pwuB1 SER 480 HB2 -0.09 0.00 -0.11 -0.04 3.95 3.71 1pwuB1 SER 480 HB3 -0.06 0.01 0.15 -0.04 3.93 3.99 1pwuB1 SER 481 H -0.04 0.12 0.13 -0.55 8.46 8.12 1pwuB1 SER 481 HA -0.06 0.10 0.87 -0.75 4.49 4.64 1pwuB1 SER 481 HB2 -0.03 -0.04 -0.01 -0.04 3.95 3.83 1pwuB1 SER 481 HB3 -0.08 -0.01 -0.15 -0.04 3.93 3.65 1pwuB1 ASN 482 H -0.11 -0.03 -0.03 -0.55 8.53 7.81 1pwuB1 ASN 482 HA -0.35 0.25 0.88 -0.75 4.76 4.78 1pwuB1 ASN 482 HB2 -0.13 -0.07 0.20 -0.04 2.88 2.84 1pwuB1 ASN 482 HB3 -0.13 -0.01 0.03 -0.04 2.79 2.64 1pwuB1 ASN 482 HD21 -0.06 0.00 -0.08 -0.04 7.03 6.86 1pwuB1 ASN 482 HD22 -0.07 0.08 -0.05 -0.04 7.74 7.66 1pwuB1 TYR 483 H -0.11 0.10 0.06 -0.55 8.29 7.80 1pwuB1 TYR 483 HA -0.05 0.26 0.61 -0.75 4.56 4.63 1pwuB1 TYR 483 HB2 -0.04 -0.08 0.10 -0.04 3.06 3.00 1pwuB1 TYR 483 HB3 -0.04 0.22 -0.03 -0.04 2.98 3.08 1pwuB1 TYR 483 HD2 -0.02 0.09 0.01 -0.04 7.15 7.19 1pwuB1 TYR 483 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1pwuB1 MET 484 H -0.00 0.23 0.01 -0.55 8.47 8.16 1pwuB1 MET 484 HA -0.06 0.02 0.38 -0.75 4.52 4.11 1pwuB1 MET 484 HB2 -0.07 0.01 0.02 -0.04 2.15 2.07 1pwuB1 MET 484 HB3 -0.11 0.03 -0.15 -0.04 2.03 1.76 1pwuB1 MET 484 HG2 -0.19 -0.01 -0.10 -0.04 2.63 2.30 1pwuB1 MET 484 HG3 -0.11 -0.02 -0.11 -0.04 2.56 2.27 1pwuB1 MET 484 HE3 -0.21 0.00 -0.19 -0.04 2.10 1.67 1pwuB1 ILE 485 H -0.06 0.16 0.13 -0.55 8.25 7.92 1pwuB1 ILE 485 HA -0.07 0.29 1.00 -0.75 4.18 4.64 1pwuB1 ILE 485 HB -0.04 -0.06 0.22 -0.04 1.89 1.96 1pwuB1 ILE 485 HG12 -0.04 0.03 -0.09 -0.04 1.49 1.35 1pwuB1 ILE 485 HG13 -0.01 0.07 -0.16 -0.04 1.21 1.07 1pwuB1 ILE 485 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 1pwuB1 ILE 485 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1pwuB1 VAL 486 H -0.09 0.48 0.16 -0.55 8.24 8.24 1pwuB1 VAL 486 HA -0.06 0.25 0.95 -0.75 4.13 4.52 1pwuB1 VAL 486 HB -0.06 -0.02 0.02 -0.04 2.12 2.02 1pwuB1 VAL 486 HG13 -0.09 -0.03 -0.33 -0.04 0.97 0.48 1pwuB1 VAL 486 HG23 -0.10 0.00 -0.17 -0.04 0.95 0.64 1pwuB1 ASP 487 H 0.00 0.54 0.37 -0.55 8.40 8.77 1pwuB1 ASP 487 HA -0.14 0.23 1.09 -0.75 4.63 5.06 1pwuB1 ASP 487 HB2 0.04 -0.13 -0.01 -0.04 2.71 2.58 1pwuB1 ASP 487 HB3 -0.10 0.17 0.00 -0.04 2.70 2.74 1pwuB1 ILE 488 H -0.24 0.58 0.30 -0.55 8.25 8.34 1pwuB1 ILE 488 HA -0.06 0.04 0.47 -0.75 4.18 3.88 1pwuB1 ILE 488 HB -0.40 0.06 0.17 -0.04 1.89 1.69 1pwuB1 ILE 488 HG12 -0.11 -0.04 -0.12 -0.04 1.49 1.19 1pwuB1 ILE 488 HG13 -0.27 0.06 -0.18 -0.04 1.21 0.77 1pwuB1 ILE 488 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1pwuB1 ILE 488 HD13 -0.22 -0.02 -0.09 -0.04 0.88 0.52 1pwuB1 ASN 489 H -0.16 0.19 0.02 -0.55 8.53 8.03 1pwuB1 ASN 489 HA -0.02 0.14 0.79 -0.75 4.76 4.92 1pwuB1 ASN 489 HB2 -0.15 -0.01 0.05 -0.04 2.88 2.73 1pwuB1 ASN 489 HB3 -0.12 0.11 0.05 -0.04 2.79 2.79 1pwuB1 ASN 489 HD21 0.02 0.40 0.09 -0.04 7.03 7.50 1pwuB1 ASN 489 HD22 -0.12 -0.03 -0.02 -0.04 7.74 7.53 1pwuB1 GLU 490 H -0.78 0.13 0.04 -0.55 8.60 7.44 1pwuB1 GLU 490 HA -0.38 -0.07 0.26 -0.75 4.29 3.35 1pwuB1 GLU 490 HB2 -1.70 -0.02 0.02 -0.04 2.09 0.36 1pwuB1 GLU 490 HB3 -0.55 0.06 0.01 -0.04 1.99 1.47 1pwuB1 GLU 490 HG2 -0.28 0.05 -0.25 -0.04 2.34 1.82 1pwuB1 GLU 490 HG3 -0.25 -0.09 -0.01 -0.04 2.34 1.95 1pwuB1 ARG 491 H -0.15 0.04 0.12 -0.55 8.46 7.92 1pwuB1 ARG 491 HA -0.12 0.25 0.91 -0.75 4.34 4.62 1pwuB1 ARG 491 HB2 -0.09 -0.10 0.03 -0.04 1.90 1.71 1pwuB1 ARG 491 HB3 -0.07 0.07 0.08 -0.04 1.80 1.84 1pwuB1 ARG 491 HG2 -0.09 0.00 -0.02 -0.04 1.67 1.52 1pwuB1 ARG 491 HG3 -0.14 0.25 -0.36 -0.04 1.67 1.38 1pwuB1 ARG 491 HD2 -0.13 -0.06 -0.01 -0.04 3.22 2.98 1pwuB1 ARG 491 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.05 1pwuB1 PRO 492 HA -0.10 0.03 0.54 -0.51 4.44 4.39 1pwuB1 PRO 492 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.29 1pwuB1 PRO 492 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1pwuB1 PRO 492 HG2 -0.03 0.01 0.10 -0.04 2.03 2.06 1pwuB1 PRO 492 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 1pwuB1 PRO 492 HD2 -0.06 0.10 0.22 -0.04 3.68 3.91 1pwuB1 PRO 492 HD3 -0.06 0.16 0.12 -0.04 3.65 3.82 1pwuB1 ALA 493 H -0.07 0.11 0.14 -0.55 8.40 8.03 1pwuB1 ALA 493 HA -0.00 0.12 0.72 -0.75 4.34 4.42 1pwuB1 ALA 493 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1pwuB1 LEU 494 H 0.04 0.05 0.13 -0.55 8.37 8.05 1pwuB1 LEU 494 HA 0.03 0.18 0.58 -0.75 4.35 4.39 1pwuB1 LEU 494 HB2 0.03 -0.08 0.04 -0.04 1.64 1.59 1pwuB1 LEU 494 HB3 0.02 -0.08 0.09 -0.04 1.64 1.63 1pwuB1 LEU 494 HG 0.01 0.05 0.01 -0.04 1.64 1.67 1pwuB1 LEU 494 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1pwuB1 LEU 494 HD23 0.01 0.03 -0.02 -0.04 0.89 0.88 1pwuB1 ASP 495 H 0.03 0.15 0.12 -0.55 8.40 8.15 1pwuB1 ASP 495 HA 0.02 0.15 0.28 -0.75 4.63 4.33 1pwuB1 ASP 495 HB2 0.01 -0.08 0.12 -0.04 2.71 2.72 1pwuB1 ASP 495 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 1pwuB1 ASN 496 H 0.02 0.04 -0.22 -0.55 8.53 7.83 1pwuB1 ASN 496 HA 0.00 0.19 0.55 -0.75 4.76 4.74 1pwuB1 ASN 496 HB2 0.01 -0.09 0.14 -0.04 2.88 2.90 1pwuB1 ASN 496 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1pwuB1 ASN 496 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 1pwuB1 ASN 496 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1pwuB1 GLU 497 H 0.06 0.51 -0.50 -0.55 8.60 8.12 1pwuB1 GLU 497 HA 0.06 0.07 0.58 -0.75 4.29 4.25 1pwuB1 GLU 497 HB2 0.08 0.00 0.14 -0.04 2.09 2.27 1pwuB1 GLU 497 HB3 0.09 0.03 -0.08 -0.04 1.99 1.99 1pwuB1 GLU 497 HG2 0.06 -0.09 -0.44 -0.04 2.34 1.82 1pwuB1 GLU 497 HG3 0.04 -0.10 -0.27 -0.04 2.34 1.97 1pwuB1 ARG 498 H 0.04 0.09 0.18 -0.55 8.46 8.21 1pwuB1 ARG 498 HA 0.20 0.31 0.90 -0.75 4.34 4.98 1pwuB1 ARG 498 HB2 -0.05 -0.11 0.08 -0.04 1.90 1.78 1pwuB1 ARG 498 HB3 -0.08 -0.06 0.16 -0.04 1.80 1.79 1pwuB1 ARG 498 HG2 -0.05 0.04 -0.16 -0.04 1.67 1.47 1pwuB1 ARG 498 HG3 -0.10 -0.06 -0.01 -0.04 1.67 1.46 1pwuB1 ARG 498 HD2 -0.44 0.12 0.12 -0.04 3.22 2.98 1pwuB1 ARG 498 HD3 -0.19 0.11 -0.09 -0.04 3.22 3.01 1pwuB1 LEU 499 H 0.11 0.40 0.08 -0.55 8.37 8.41 1pwuB1 LEU 499 HA 0.02 0.23 0.98 -0.75 4.35 4.82 1pwuB1 LEU 499 HB2 0.13 0.10 0.07 -0.04 1.64 1.89 1pwuB1 LEU 499 HB3 0.17 0.01 -0.07 -0.04 1.64 1.70 1pwuB1 LEU 499 HG -0.15 0.07 -0.06 -0.04 1.64 1.47 1pwuB1 LEU 499 HD13 -0.34 0.00 -0.18 -0.04 0.93 0.37 1pwuB1 LEU 499 HD23 0.11 -0.01 -0.21 -0.04 0.89 0.74 1pwuB1 LYS 500 H 0.02 0.73 0.23 -0.55 8.42 8.85 1pwuB1 LYS 500 HA 0.15 0.20 0.95 -0.75 4.32 4.86 1pwuB1 LYS 500 HB2 -0.00 -0.04 -0.05 -0.04 1.87 1.74 1pwuB1 LYS 500 HB3 0.02 0.01 -0.09 -0.04 1.79 1.69 1pwuB1 LYS 500 HG2 -0.12 0.03 -0.09 -0.04 1.46 1.24 1pwuB1 LYS 500 HG3 -0.17 -0.01 -0.46 -0.04 1.46 0.78 1pwuB1 LYS 500 HD2 -0.42 -0.05 -0.21 -0.04 1.69 0.97 1pwuB1 LYS 500 HD3 -0.24 0.00 -0.16 -0.04 1.68 1.25 1pwuB1 LYS 500 HE2 -1.42 0.02 -0.14 -0.04 2.99 1.41 1pwuB1 LYS 500 HE3 -0.77 -0.01 -0.14 -0.04 2.99 2.03 1pwuB1 TRP 501 H 0.50 0.76 0.24 -0.55 7.97 8.92 1pwuB1 TRP 501 HA 0.07 0.19 0.84 -0.75 4.62 4.96 1pwuB1 TRP 501 HB2 0.04 -0.04 0.15 -0.04 3.23 3.33 1pwuB1 TRP 501 HB3 0.03 0.02 -0.08 -0.04 3.23 3.16 1pwuB1 TRP 501 HD1 0.07 0.15 -0.12 -0.04 7.22 7.27 1pwuB1 TRP 501 HE1 0.12 -0.06 -0.15 -0.04 10.20 10.07 1pwuB1 TRP 501 HE3 0.04 0.03 -0.17 -0.04 7.59 7.45 1pwuB1 TRP 501 HZ2 0.31 -0.02 -0.10 -0.04 7.44 7.59 1pwuB1 TRP 501 HZ3 0.01 -0.01 -0.21 -0.04 7.13 6.87 1pwuB1 TRP 501 HH2 0.33 0.08 -0.08 -0.04 7.19 7.47 1pwuB1 ARG 502 H 0.15 0.66 0.34 -0.55 8.46 9.05 1pwuB1 ARG 502 HA -0.18 0.25 0.86 -0.75 4.34 4.51 1pwuB1 ARG 502 HB2 0.09 0.01 -0.05 -0.04 1.90 1.91 1pwuB1 ARG 502 HB3 0.01 -0.07 0.16 -0.04 1.80 1.86 1pwuB1 ARG 502 HG2 -0.15 -0.05 -0.19 -0.04 1.67 1.24 1pwuB1 ARG 502 HG3 -0.34 0.08 -0.08 -0.04 1.67 1.29 1pwuB1 ARG 502 HD2 -0.41 -0.00 -0.09 -0.04 3.22 2.67 1pwuB1 ARG 502 HD3 0.11 0.04 -0.10 -0.04 3.22 3.23 1pwuB1 ILE 503 H -0.10 0.77 0.23 -0.55 8.25 8.60 1pwuB1 ILE 503 HA 0.11 0.27 1.08 -0.75 4.18 4.89 1pwuB1 ILE 503 HB -0.04 -0.06 -0.04 -0.04 1.89 1.71 1pwuB1 ILE 503 HG12 0.00 0.14 -0.21 -0.04 1.49 1.39 1pwuB1 ILE 503 HG13 -0.04 -0.03 -0.21 -0.04 1.21 0.89 1pwuB1 ILE 503 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.66 1pwuB1 ILE 503 HD13 0.27 -0.04 -0.41 -0.04 0.88 0.66 1pwuB1 GLN 504 H 0.08 0.71 0.41 -0.55 8.47 9.13 1pwuB1 GLN 504 HA -0.32 0.21 0.83 -0.75 4.36 4.33 1pwuB1 GLN 504 HB2 0.20 -0.02 0.09 -0.04 2.15 2.37 1pwuB1 GLN 504 HB3 0.01 -0.09 0.31 -0.04 2.02 2.22 1pwuB1 GLN 504 HG2 -0.19 0.18 -0.11 -0.04 2.40 2.23 1pwuB1 GLN 504 HG3 -0.58 -0.03 0.00 -0.04 2.39 1.74 1pwuB1 GLN 504 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1pwuB1 GLN 504 HE22 -0.10 0.04 -0.01 -0.04 7.69 7.58 1pwuB1 LEU 505 H -0.20 0.62 0.30 -0.55 8.37 8.54 1pwuB1 LEU 505 HA -0.07 0.02 0.64 -0.75 4.35 4.20 1pwuB1 LEU 505 HB2 -0.11 0.05 0.02 -0.04 1.64 1.56 1pwuB1 LEU 505 HB3 -0.06 0.05 0.04 -0.04 1.64 1.63 1pwuB1 LEU 505 HG -0.10 0.05 -0.12 -0.04 1.64 1.44 1pwuB1 LEU 505 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1pwuB1 LEU 505 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.62 1pwuB1 SER 506 H -0.04 0.10 0.20 -0.55 8.46 8.17 1pwuB1 SER 506 HA -0.04 0.24 0.75 -0.75 4.49 4.68 1pwuB1 SER 506 HB2 -0.02 0.18 0.06 -0.04 3.95 4.12 1pwuB1 SER 506 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.95 1pwuB1 PRO 507 HA -0.02 0.11 0.46 -0.51 4.44 4.48 1pwuB1 PRO 507 HB2 -0.02 0.04 0.08 -0.04 2.28 2.34 1pwuB1 PRO 507 HB3 -0.02 0.09 0.12 -0.04 2.02 2.16 1pwuB1 PRO 507 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 1pwuB1 PRO 507 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1pwuB1 PRO 507 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 1pwuB1 PRO 507 HD3 -0.04 0.20 0.18 -0.04 3.65 3.94 1pwuB1 ASP 508 H -0.01 -0.00 -0.48 -0.55 8.40 7.35 1pwuB1 ASP 508 HA 0.00 0.18 0.61 -0.75 4.63 4.68 1pwuB1 ASP 508 HB2 -0.01 -0.05 -0.02 -0.04 2.71 2.60 1pwuB1 ASP 508 HB3 0.00 0.04 0.08 -0.04 2.70 2.79 1pwuB1 THR 509 H -0.01 0.37 -0.24 -0.55 8.28 7.85 1pwuB1 THR 509 HA -0.00 0.05 0.49 -0.75 4.39 4.17 1pwuB1 THR 509 HB -0.02 0.08 0.10 -0.04 4.32 4.43 1pwuB1 THR 509 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1pwuB1 ARG 510 H 0.00 0.10 0.20 -0.55 8.46 8.21 1pwuB1 ARG 510 HA 0.01 0.21 0.66 -0.75 4.34 4.46 1pwuB1 ARG 510 HB2 0.02 -0.12 0.14 -0.04 1.90 1.90 1pwuB1 ARG 510 HB3 -0.00 0.18 -0.30 -0.04 1.80 1.64 1pwuB1 ARG 510 HG2 0.03 0.08 -0.29 -0.04 1.67 1.46 1pwuB1 ARG 510 HG3 0.03 -0.04 -0.02 -0.04 1.67 1.60 1pwuB1 ARG 510 HD2 0.08 0.18 0.20 -0.04 3.22 3.63 1pwuB1 ARG 510 HD3 0.07 -0.04 0.08 -0.04 3.22 3.29 1pwuB1 ALA 511 H -0.04 0.66 0.17 -0.55 8.40 8.65 1pwuB1 ALA 511 HA -0.16 0.22 0.86 -0.75 4.34 4.51 1pwuB1 ALA 511 HB3 -0.13 -0.03 -0.21 -0.04 1.41 1.00 1pwuB1 GLY 512 H -0.36 0.53 0.32 -0.55 8.43 8.38 1pwuB1 GLY 512 HA2 -1.62 0.19 0.88 -0.51 4.01 2.95 1pwuB1 GLY 512 HA3 -0.68 0.01 0.27 -0.51 4.01 3.10 1pwuB1 TYR 513 H -0.89 0.16 0.12 -0.55 8.29 7.13 1pwuB1 TYR 513 HA -0.30 0.20 0.88 -0.75 4.56 4.58 1pwuB1 TYR 513 HB2 -0.43 0.05 -0.05 -0.04 3.06 2.60 1pwuB1 TYR 513 HB3 0.03 -0.02 0.10 -0.04 2.98 3.05 1pwuB1 TYR 513 HD2 0.12 -0.03 -0.24 -0.04 7.15 6.96 1pwuB1 TYR 513 HE2 0.27 -0.05 -0.14 -0.04 6.85 6.89 1pwuB1 LEU 514 H -0.59 0.76 0.32 -0.55 8.37 8.32 1pwuB1 LEU 514 HA -0.10 0.15 0.84 -0.75 4.35 4.49 1pwuB1 LEU 514 HB2 -0.26 0.00 -0.02 -0.04 1.64 1.32 1pwuB1 LEU 514 HB3 -0.14 -0.10 -0.00 -0.04 1.64 1.36 1pwuB1 LEU 514 HG -0.13 0.02 -0.34 -0.04 1.64 1.15 1pwuB1 LEU 514 HD13 -0.09 0.01 -0.16 -0.04 0.93 0.65 1pwuB1 LEU 514 HD23 0.00 0.04 -0.14 -0.04 0.89 0.75 1pwuB1 GLU 515 H -0.02 0.18 0.12 -0.55 8.60 8.34 1pwuB1 GLU 515 HA 0.17 0.15 0.41 -0.75 4.29 4.27 1pwuB1 GLU 515 HB2 0.20 0.04 0.10 -0.04 2.09 2.39 1pwuB1 GLU 515 HB3 0.11 -0.01 0.07 -0.04 1.99 2.12 1pwuB1 GLU 515 HG2 0.17 0.01 0.01 -0.04 2.34 2.49 1pwuB1 GLU 515 HG3 0.19 0.00 -0.09 -0.04 2.34 2.40 1pwuB1 ASN 516 H -0.06 0.07 -0.24 -0.55 8.53 7.76 1pwuB1 ASN 516 HA 0.14 0.15 0.52 -0.75 4.76 4.82 1pwuB1 ASN 516 HB2 -0.05 0.05 0.13 -0.04 2.88 2.97 1pwuB1 ASN 516 HB3 0.01 0.00 0.06 -0.04 2.79 2.82 1pwuB1 ASN 516 HD21 -0.07 0.02 -0.06 -0.04 7.03 6.88 1pwuB1 ASN 516 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.67 1pwuB1 GLY 517 H -0.18 0.21 -0.78 -0.55 8.43 7.12 1pwuB1 GLY 517 HA2 -1.18 0.05 0.27 -0.51 4.01 2.64 1pwuB1 GLY 517 HA3 -1.68 0.08 0.51 -0.51 4.01 2.41 1pwuB1 LYS 518 H -0.41 0.09 -0.09 -0.55 8.42 7.45 1pwuB1 LYS 518 HA -0.27 0.17 1.03 -0.75 4.32 4.50 1pwuB1 LYS 518 HB2 -0.20 -0.16 -0.07 -0.04 1.87 1.39 1pwuB1 LYS 518 HB3 -0.17 0.18 0.07 -0.04 1.79 1.83 1pwuB1 LYS 518 HG2 -0.17 0.07 -0.13 -0.04 1.46 1.19 1pwuB1 LYS 518 HG3 -0.23 0.01 -0.47 -0.04 1.46 0.73 1pwuB1 LYS 518 HD2 -0.11 -0.11 -0.12 -0.04 1.69 1.30 1pwuB1 LYS 518 HD3 -0.10 0.03 -0.11 -0.04 1.68 1.46 1pwuB1 LYS 518 HE2 -0.10 0.05 -0.08 -0.04 2.99 2.82 1pwuB1 LYS 518 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.80 1pwuB1 LEU 519 H -0.17 0.48 0.18 -0.55 8.37 8.31 1pwuB1 LEU 519 HA -0.25 0.29 1.00 -0.75 4.35 4.63 1pwuB1 LEU 519 HB2 -0.14 -0.09 -0.12 -0.04 1.64 1.25 1pwuB1 LEU 519 HB3 -0.17 0.03 -0.16 -0.04 1.64 1.30 1pwuB1 LEU 519 HG -0.12 -0.05 -0.37 -0.04 1.64 1.06 1pwuB1 LEU 519 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.61 1pwuB1 LEU 519 HD23 -0.24 0.03 -0.13 -0.04 0.89 0.51 1pwuB1 ILE 520 H -0.22 0.59 0.26 -0.55 8.25 8.33 1pwuB1 ILE 520 HA -0.09 0.29 1.05 -0.75 4.18 4.68 1pwuB1 ILE 520 HB -0.10 -0.02 -0.05 -0.04 1.89 1.69 1pwuB1 ILE 520 HG12 -0.09 0.11 -0.38 -0.04 1.49 1.08 1pwuB1 ILE 520 HG13 -0.04 0.05 -0.11 -0.04 1.21 1.07 1pwuB1 ILE 520 HG23 -0.14 0.01 0.02 -0.04 0.93 0.78 1pwuB1 ILE 520 HD13 -0.26 -0.03 -0.10 -0.04 0.88 0.46 1pwuB1 LEU 521 H -0.04 0.65 0.18 -0.55 8.37 8.62 1pwuB1 LEU 521 HA -0.06 0.23 0.92 -0.75 4.35 4.69 1pwuB1 LEU 521 HB2 -0.03 -0.13 0.02 -0.04 1.64 1.47 1pwuB1 LEU 521 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 1pwuB1 LEU 521 HG -0.07 -0.01 -0.18 -0.04 1.64 1.34 1pwuB1 LEU 521 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.67 1pwuB1 LEU 521 HD23 -0.08 0.00 -0.30 -0.04 0.89 0.47 1pwuB1 GLN 522 H 0.01 0.44 0.28 -0.55 8.47 8.65 1pwuB1 GLN 522 HA 0.20 -0.01 0.44 -0.75 4.36 4.25 1pwuB1 GLN 522 HB2 0.07 0.05 0.07 -0.04 2.15 2.30 1pwuB1 GLN 522 HB3 0.05 0.12 0.15 -0.04 2.02 2.30 1pwuB1 GLN 522 HG2 0.01 0.20 0.29 -0.04 2.40 2.86 1pwuB1 GLN 522 HG3 0.02 -0.07 0.09 -0.04 2.39 2.39 1pwuB1 GLN 522 HE21 0.02 -0.06 0.05 -0.04 6.97 6.93 1pwuB1 GLN 522 HE22 0.03 0.24 -0.03 -0.04 7.69 7.88 1pwuB1 ARG 523 H 0.17 0.04 0.07 -0.55 8.46 8.18 1pwuB1 ARG 523 HA -0.11 0.22 0.23 -0.75 4.34 3.92 1pwuB1 ARG 523 HB2 -0.27 0.12 -0.07 -0.04 1.90 1.64 1pwuB1 ARG 523 HB3 -0.75 -0.10 -0.16 -0.04 1.80 0.75 1pwuB1 ARG 523 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 1pwuB1 ARG 523 HG3 -0.09 0.01 -0.20 -0.04 1.67 1.35 1pwuB1 ARG 523 HD2 -0.56 -0.05 -0.01 -0.04 3.22 2.56 1pwuB1 ARG 523 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 1pwuB1 ASN 524 H -0.08 0.20 0.20 -0.55 8.53 8.30 1pwuB1 ASN 524 HA -0.02 0.02 0.43 -0.75 4.76 4.44 1pwuB1 ASN 524 HB2 -0.01 0.15 -0.12 -0.04 2.88 2.86 1pwuB1 ASN 524 HB3 -0.01 -0.10 0.19 -0.04 2.79 2.83 1pwuB1 ASN 524 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 1pwuB1 ASN 524 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.64 1pwuB1 ILE 525 H -0.03 0.32 0.18 -0.55 8.25 8.18 1pwuB1 ILE 525 HA -0.01 0.06 0.90 -0.75 4.18 4.38 1pwuB1 ILE 525 HB -0.02 0.26 -0.15 -0.04 1.89 1.93 1pwuB1 ILE 525 HG12 -0.02 0.02 0.09 -0.04 1.49 1.54 1pwuB1 ILE 525 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 1pwuB1 ILE 525 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1pwuB1 ILE 525 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 1pwuB1 GLY 526 H -0.01 0.42 0.31 -0.55 8.43 8.61 1pwuB1 GLY 526 HA2 0.01 0.15 0.87 -0.51 4.01 4.53 1pwuB1 GLY 526 HA3 -0.00 0.00 0.12 -0.51 4.01 3.62 1pwuB1 LEU 527 H 0.06 0.41 0.22 -0.55 8.37 8.52 1pwuB1 LEU 527 HA 0.05 0.25 0.83 -0.75 4.35 4.73 1pwuB1 LEU 527 HB2 0.10 -0.03 -0.06 -0.04 1.64 1.61 1pwuB1 LEU 527 HB3 0.17 -0.00 -0.17 -0.04 1.64 1.59 1pwuB1 LEU 527 HG -0.00 0.03 -0.69 -0.04 1.64 0.93 1pwuB1 LEU 527 HD13 -0.11 -0.02 -0.29 -0.04 0.93 0.46 1pwuB1 LEU 527 HD23 0.04 0.02 -0.22 -0.04 0.89 0.69 1pwuB1 GLU 528 H 0.04 0.58 0.18 -0.55 8.60 8.85 1pwuB1 GLU 528 HA 0.06 0.09 0.75 -0.75 4.29 4.44 1pwuB1 GLU 528 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 1pwuB1 GLU 528 HB3 0.02 -0.02 0.17 -0.04 1.99 2.11 1pwuB1 GLU 528 HG2 0.00 0.16 -0.18 -0.04 2.34 2.29 1pwuB1 GLU 528 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1pwuB1 ILE 529 H -0.06 0.84 0.38 -0.55 8.25 8.86 1pwuB1 ILE 529 HA -0.11 0.04 0.72 -0.75 4.18 4.08 1pwuB1 ILE 529 HB -0.33 0.08 0.05 -0.04 1.89 1.65 1pwuB1 ILE 529 HG12 -1.68 -0.00 -0.29 -0.04 1.49 -0.52 1pwuB1 ILE 529 HG13 -0.58 -0.03 -0.20 -0.04 1.21 0.37 1pwuB1 ILE 529 HG23 -0.33 0.00 -0.23 -0.04 0.93 0.34 1pwuB1 ILE 529 HD13 -0.16 -0.07 -0.47 -0.04 0.88 0.14 1pwuB1 LYS 530 H -0.05 0.82 0.46 -0.55 8.42 9.10 1pwuB1 LYS 530 HA -0.03 0.15 0.80 -0.75 4.32 4.49 1pwuB1 LYS 530 HB2 -0.00 0.04 0.03 -0.04 1.87 1.90 1pwuB1 LYS 530 HB3 -0.00 -0.07 -0.01 -0.04 1.79 1.67 1pwuB1 LYS 530 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 1pwuB1 LYS 530 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.29 1pwuB1 LYS 530 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 1pwuB1 LYS 530 HD3 -0.01 0.07 -0.10 -0.04 1.68 1.60 1pwuB1 LYS 530 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1pwuB1 LYS 530 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1pwuB1 ASP 531 H -0.06 0.35 0.24 -0.55 8.40 8.38 1pwuB1 ASP 531 HA -0.01 0.12 0.58 -0.75 4.63 4.56 1pwuB1 ASP 531 HB2 -0.00 0.10 -0.36 -0.04 2.71 2.41 1pwuB1 ASP 531 HB3 0.00 -0.08 -0.04 -0.04 2.70 2.54 1pwuB1 VAL 532 H 0.04 0.24 0.08 -0.55 8.24 8.06 1pwuB1 VAL 532 HA 0.06 0.34 0.98 -0.75 4.13 4.77 1pwuB1 VAL 532 HB 0.03 -0.01 0.13 -0.04 2.12 2.23 1pwuB1 VAL 532 HG13 0.21 -0.00 -0.17 -0.04 0.97 0.96 1pwuB1 VAL 532 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.70 1pwuB1 GLN 533 H 0.15 0.53 0.22 -0.55 8.47 8.83 1pwuB1 GLN 533 HA 0.39 0.20 0.87 -0.75 4.36 5.06 1pwuB1 GLN 533 HB2 0.12 -0.11 0.09 -0.04 2.15 2.22 1pwuB1 GLN 533 HB3 0.14 0.05 -0.16 -0.04 2.02 2.00 1pwuB1 GLN 533 HG2 0.08 0.03 -0.13 -0.04 2.40 2.34 1pwuB1 GLN 533 HG3 0.08 -0.01 -0.24 -0.04 2.39 2.18 1pwuB1 GLN 533 HE21 0.06 0.01 -0.09 -0.04 6.97 6.90 1pwuB1 GLN 533 HE22 0.04 0.03 -0.13 -0.04 7.69 7.59 1pwuB1 ILE 534 H -0.02 0.09 0.17 -0.55 8.25 7.94 1pwuB1 ILE 534 HA -0.07 0.35 1.08 -0.75 4.18 4.79 1pwuB1 ILE 534 HB -0.13 -0.14 0.21 -0.04 1.89 1.78 1pwuB1 ILE 534 HG12 -0.80 0.10 -0.09 -0.04 1.49 0.66 1pwuB1 ILE 534 HG13 -1.41 -0.06 -0.10 -0.04 1.21 -0.40 1pwuB1 ILE 534 HG23 0.02 0.03 -0.04 -0.04 0.93 0.89 1pwuB1 ILE 534 HD13 -0.68 -0.01 -0.04 -0.04 0.88 0.12 1pwuB1 ILE 535 H 0.01 0.56 0.33 -0.55 8.25 8.60 1pwuB1 ILE 535 HA -0.13 0.13 1.06 -0.75 4.18 4.48 1pwuB1 ILE 535 HB -0.10 0.10 0.09 -0.04 1.89 1.94 1pwuB1 ILE 535 HG12 0.03 -0.05 -0.14 -0.04 1.49 1.29 1pwuB1 ILE 535 HG13 -0.01 0.02 -0.52 -0.04 1.21 0.66 1pwuB1 ILE 535 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.63 1pwuB1 ILE 535 HD13 -0.04 0.03 -0.18 -0.04 0.88 0.65 1pwuB1 LYS 536 H -0.42 0.31 0.18 -0.55 8.42 7.94 1pwuB1 LYS 536 HA -0.15 0.31 1.05 -0.75 4.32 4.77 1pwuB1 LYS 536 HB2 -0.90 -0.07 -0.12 -0.04 1.87 0.74 1pwuB1 LYS 536 HB3 -0.51 0.08 0.10 -0.04 1.79 1.42 1pwuB1 LYS 536 HG2 -0.10 -0.12 -0.33 -0.04 1.46 0.87 1pwuB1 LYS 536 HG3 -0.09 0.11 -0.31 -0.04 1.46 1.13 1pwuB1 LYS 536 HD2 0.00 0.01 -0.14 -0.04 1.69 1.52 1pwuB1 LYS 536 HD3 0.04 -0.03 -0.12 -0.04 1.68 1.53 1pwuB1 LYS 536 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.94 1pwuB1 LYS 536 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.79 1pwuB1 GLN 537 H 0.10 0.82 0.20 -0.55 8.47 9.04 1pwuB1 GLN 537 HA -0.05 0.16 0.77 -0.75 4.36 4.48 1pwuB1 GLN 537 HB2 -0.09 -0.05 -0.25 -0.04 2.15 1.72 1pwuB1 GLN 537 HB3 -0.12 0.01 -0.05 -0.04 2.02 1.82 1pwuB1 GLN 537 HG2 -0.10 -0.01 -0.07 -0.04 2.40 2.18 1pwuB1 GLN 537 HG3 -0.10 0.08 0.02 -0.04 2.39 2.35 1pwuB1 GLN 537 HE21 -0.20 -0.03 -0.14 -0.04 6.97 6.55 1pwuB1 GLN 537 HE22 -0.13 0.05 -0.10 -0.04 7.69 7.46 1pwuB1 SER 538 H -0.03 0.23 0.07 -0.55 8.46 8.18 1pwuB1 SER 538 HA -0.01 0.06 0.32 -0.75 4.49 4.11 1pwuB1 SER 538 HB2 0.03 0.07 -0.26 -0.04 3.95 3.74 1pwuB1 SER 538 HB3 0.02 0.01 0.22 -0.04 3.93 4.14 1pwuB1 GLU 539 H -0.01 0.06 -0.32 -0.55 8.60 7.78 1pwuB1 GLU 539 HA -0.01 -0.02 0.17 -0.75 4.29 3.68 1pwuB1 GLU 539 HB2 0.00 0.20 -0.21 -0.04 2.09 2.04 1pwuB1 GLU 539 HB3 0.00 -0.04 0.15 -0.04 1.99 2.06 1pwuB1 GLU 539 HG2 -0.00 -0.04 -0.16 -0.04 2.34 2.09 1pwuB1 GLU 539 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 1pwuB1 LYS 540 H 0.06 0.56 -0.50 -0.55 8.42 7.99 1pwuB1 LYS 540 HA -0.06 0.13 0.99 -0.75 4.32 4.63 1pwuB1 LYS 540 HB2 -0.01 -0.02 -0.01 -0.04 1.87 1.78 1pwuB1 LYS 540 HB3 0.12 0.09 0.04 -0.04 1.79 2.00 1pwuB1 LYS 540 HG2 -0.80 0.08 -0.21 -0.04 1.46 0.49 1pwuB1 LYS 540 HG3 -0.25 -0.05 0.13 -0.04 1.46 1.26 1pwuB1 LYS 540 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1pwuB1 LYS 540 HD3 -0.24 0.04 -0.06 -0.04 1.68 1.38 1pwuB1 LYS 540 HE2 -0.09 -0.00 -0.11 -0.04 2.99 2.74 1pwuB1 LYS 540 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1pwuB1 GLU 541 H -0.17 0.49 0.28 -0.55 8.60 8.66 1pwuB1 GLU 541 HA -0.07 0.21 0.96 -0.75 4.29 4.64 1pwuB1 GLU 541 HB2 -0.10 0.14 0.23 -0.04 2.09 2.32 1pwuB1 GLU 541 HB3 -0.06 -0.08 0.04 -0.04 1.99 1.86 1pwuB1 GLU 541 HG2 0.11 0.03 -0.03 -0.04 2.34 2.41 1pwuB1 GLU 541 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 1pwuB1 TYR 542 H 0.06 0.50 0.34 -0.55 8.29 8.65 1pwuB1 TYR 542 HA -0.04 0.24 0.86 -0.75 4.56 4.87 1pwuB1 TYR 542 HB2 -0.04 -0.09 -0.18 -0.04 3.06 2.70 1pwuB1 TYR 542 HB3 -0.03 0.01 -0.13 -0.04 2.98 2.79 1pwuB1 TYR 542 HD2 -0.04 -0.07 -0.22 -0.04 7.15 6.78 1pwuB1 TYR 542 HE2 -0.03 0.19 -0.06 -0.04 6.85 6.91 1pwuB1 ILE 543 H 0.10 0.72 0.32 -0.55 8.25 8.84 1pwuB1 ILE 543 HA 0.10 0.21 0.98 -0.75 4.18 4.71 1pwuB1 ILE 543 HB -0.06 -0.04 0.18 -0.04 1.89 1.92 1pwuB1 ILE 543 HG12 0.13 0.00 -0.15 -0.04 1.49 1.44 1pwuB1 ILE 543 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.12 1pwuB1 ILE 543 HG23 0.27 0.00 -0.20 -0.04 0.93 0.96 1pwuB1 ILE 543 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1pwuB1 ARG 544 H 0.08 0.55 0.28 -0.55 8.46 8.81 1pwuB1 ARG 544 HA 0.01 0.22 0.72 -0.75 4.34 4.54 1pwuB1 ARG 544 HB2 0.02 0.01 -0.02 -0.04 1.90 1.88 1pwuB1 ARG 544 HB3 0.05 -0.09 0.06 -0.04 1.80 1.77 1pwuB1 ARG 544 HG2 0.02 -0.04 -0.16 -0.04 1.67 1.44 1pwuB1 ARG 544 HG3 0.00 -0.05 -0.54 -0.04 1.67 1.05 1pwuB1 ARG 544 HD2 0.02 -0.04 -0.17 -0.04 3.22 2.99 1pwuB1 ARG 544 HD3 0.03 0.28 0.05 -0.04 3.22 3.53 1pwuB1 ILE 545 H -0.11 0.64 0.23 -0.55 8.25 8.45 1pwuB1 ILE 545 HA -0.15 0.27 1.11 -0.75 4.18 4.66 1pwuB1 ILE 545 HB -1.02 -0.09 0.06 -0.04 1.89 0.79 1pwuB1 ILE 545 HG12 -0.12 0.06 -0.25 -0.04 1.49 1.14 1pwuB1 ILE 545 HG13 -0.34 0.04 -0.32 -0.04 1.21 0.54 1pwuB1 ILE 545 HG23 -0.95 0.00 -0.20 -0.04 0.93 -0.26 1pwuB1 ILE 545 HD13 -0.83 -0.01 -0.14 -0.04 0.88 -0.13 1pwuB1 ASP 546 H -0.07 0.71 0.29 -0.55 8.40 8.77 1pwuB1 ASP 546 HA 0.02 0.28 1.05 -0.75 4.63 5.22 1pwuB1 ASP 546 HB2 -0.02 -0.04 0.19 -0.04 2.71 2.81 1pwuB1 ASP 546 HB3 0.01 0.01 0.03 -0.04 2.70 2.70 1pwuB1 ALA 547 H 0.12 0.63 0.37 -0.55 8.40 8.98 1pwuB1 ALA 547 HA 0.05 0.26 1.10 -0.75 4.34 5.00 1pwuB1 ALA 547 HB3 0.29 -0.02 -0.16 -0.04 1.41 1.49 1pwuB1 LYS 548 H 0.05 0.61 0.29 -0.55 8.42 8.82 1pwuB1 LYS 548 HA 0.03 0.16 1.09 -0.75 4.32 4.85 1pwuB1 LYS 548 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.83 1pwuB1 LYS 548 HB3 0.02 -0.05 0.13 -0.04 1.79 1.84 1pwuB1 LYS 548 HG2 -0.00 0.23 -0.23 -0.04 1.46 1.42 1pwuB1 LYS 548 HG3 -0.01 0.02 0.05 -0.04 1.46 1.49 1pwuB1 LYS 548 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1pwuB1 LYS 548 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1pwuB1 LYS 548 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.00 1pwuB1 LYS 548 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1pwuB1 VAL 549 H -0.01 0.66 0.25 -0.55 8.24 8.60 1pwuB1 VAL 549 HA 0.01 0.19 0.57 -0.75 4.13 4.14 1pwuB1 VAL 549 HB -0.03 -0.09 0.18 -0.04 2.12 2.15 1pwuB1 VAL 549 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.85 1pwuB1 VAL 549 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.85 1pwuB1 VAL 550 H 0.00 0.59 0.23 -0.55 8.24 8.51 1pwuB1 VAL 550 HA -0.01 0.19 0.69 -0.75 4.13 4.25 1pwuB1 VAL 550 HB -0.01 0.02 0.08 -0.04 2.12 2.16 1pwuB1 VAL 550 HG13 -0.00 0.05 -0.26 -0.04 0.97 0.71 1pwuB1 VAL 550 HG23 -0.00 -0.01 -0.31 -0.04 0.95 0.59 1pwuB1 PRO 551 HA -0.01 0.12 0.58 -0.51 4.44 4.62 1pwuB1 PRO 551 HB2 -0.02 -0.11 0.14 -0.04 2.28 2.26 1pwuB1 PRO 551 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 1pwuB1 PRO 551 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 1pwuB1 PRO 551 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1pwuB1 PRO 551 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 1pwuB1 PRO 551 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 1pwuB1 LYS 552 H -0.01 0.32 0.28 -0.55 8.42 8.46 1pwuB1 LYS 552 HA -0.01 0.03 0.37 -0.75 4.32 3.95 1pwuB1 LYS 552 HB2 -0.00 0.00 -0.40 -0.04 1.87 1.43 1pwuB1 LYS 552 HB3 -0.00 0.11 0.03 -0.04 1.79 1.89 1pwuB1 LYS 552 HG2 -0.00 -0.04 -0.32 -0.04 1.46 1.07 1pwuB1 LYS 552 HG3 -0.00 -0.04 -0.11 -0.04 1.46 1.27 1pwuB1 LYS 552 HD2 0.00 -0.04 -0.20 -0.04 1.69 1.42 1pwuB1 LYS 552 HD3 0.01 0.09 -0.08 -0.04 1.68 1.66 1pwuB1 LYS 552 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.90 1pwuB1 LYS 552 HE3 0.05 0.05 -0.01 -0.04 2.99 3.04 1pwuB1 SER 553 H -0.01 0.14 -0.23 -0.55 8.46 7.82 1pwuB1 SER 553 HA -0.02 0.07 0.31 -0.75 4.49 4.10 1pwuB1 SER 553 HB2 -0.01 0.05 0.04 -0.04 3.95 3.98 1pwuB1 SER 553 HB3 -0.01 0.05 0.08 -0.04 3.93 4.02 1pwuB1 LYS 554 H -0.03 0.32 -0.49 -0.55 8.42 7.67 1pwuB1 LYS 554 HA -0.05 0.05 0.38 -0.75 4.32 3.95 1pwuB1 LYS 554 HB2 -0.03 0.14 0.12 -0.04 1.87 2.06 1pwuB1 LYS 554 HB3 -0.06 0.00 -0.09 -0.04 1.79 1.61 1pwuB1 LYS 554 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 1pwuB1 LYS 554 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 1pwuB1 LYS 554 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 1pwuB1 LYS 554 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1pwuB1 LYS 554 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1pwuB1 LYS 554 HE3 -0.02 0.02 0.00 -0.04 2.99 2.96 1pwuB1 ILE 555 H -0.07 0.33 -0.18 -0.55 8.25 7.77 1pwuB1 ILE 555 HA -0.31 0.08 0.53 -0.75 4.18 3.72 1pwuB1 ILE 555 HB -0.07 0.12 0.11 -0.04 1.89 2.01 1pwuB1 ILE 555 HG12 -0.17 0.02 -0.09 -0.04 1.49 1.21 1pwuB1 ILE 555 HG13 -0.06 0.02 -0.07 -0.04 1.21 1.05 1pwuB1 ILE 555 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.46 1pwuB1 ILE 555 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.85 1pwuB1 ASP 556 H -0.07 0.48 -0.10 -0.55 8.40 8.16 1pwuB1 ASP 556 HA -0.07 0.02 0.40 -0.75 4.63 4.23 1pwuB1 ASP 556 HB2 -0.03 0.08 0.14 -0.04 2.71 2.86 1pwuB1 ASP 556 HB3 -0.02 -0.00 -0.02 -0.04 2.70 2.62 1pwuB1 THR 557 H -0.06 0.54 -0.08 -0.55 8.28 8.14 1pwuB1 THR 557 HA -0.02 0.02 0.36 -0.75 4.39 4.00 1pwuB1 THR 557 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1pwuB1 THR 557 HG23 -0.02 0.09 0.07 -0.04 1.22 1.32 1pwuB1 LYS 558 H -0.14 0.29 -0.51 -0.55 8.42 7.51 1pwuB1 LYS 558 HA -0.06 0.05 0.44 -0.75 4.32 4.00 1pwuB1 LYS 558 HB2 -0.44 0.22 0.16 -0.04 1.87 1.76 1pwuB1 LYS 558 HB3 -0.23 -0.07 0.00 -0.04 1.79 1.46 1pwuB1 LYS 558 HG2 -0.11 -0.03 0.03 -0.04 1.46 1.31 1pwuB1 LYS 558 HG3 -0.24 0.19 0.10 -0.04 1.46 1.47 1pwuB1 LYS 558 HD2 -0.41 -0.05 -0.01 -0.04 1.69 1.18 1pwuB1 LYS 558 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.57 1pwuB1 LYS 558 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1pwuB1 LYS 558 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1pwuB1 ILE 559 H -0.12 0.44 -0.07 -0.55 8.25 7.95 1pwuB1 ILE 559 HA 0.03 -0.03 0.41 -0.75 4.18 3.84 1pwuB1 ILE 559 HB -0.03 0.19 0.21 -0.04 1.89 2.21 1pwuB1 ILE 559 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.38 1pwuB1 ILE 559 HG13 -0.12 0.19 0.06 -0.04 1.21 1.30 1pwuB1 ILE 559 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 1pwuB1 ILE 559 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.69 1pwuB1 GLN 560 H 0.01 0.59 -0.05 -0.55 8.47 8.48 1pwuB1 GLN 560 HA 0.07 0.01 0.41 -0.75 4.36 4.10 1pwuB1 GLN 560 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 1pwuB1 GLN 560 HB3 0.01 0.08 0.17 -0.04 2.02 2.25 1pwuB1 GLN 560 HG2 0.03 -0.03 0.01 -0.04 2.40 2.37 1pwuB1 GLN 560 HG3 0.02 -0.01 0.01 -0.04 2.39 2.36 1pwuB1 GLN 560 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.87 1pwuB1 GLN 560 HE22 0.03 -0.03 -0.12 -0.04 7.69 7.53 1pwuB1 GLU 561 H 0.03 0.60 -0.23 -0.55 8.60 8.46 1pwuB1 GLU 561 HA 0.05 -0.01 0.41 -0.75 4.29 3.98 1pwuB1 GLU 561 HB2 0.02 0.17 0.28 -0.04 2.09 2.52 1pwuB1 GLU 561 HB3 0.05 -0.05 0.01 -0.04 1.99 1.95 1pwuB1 GLU 561 HG2 0.03 -0.04 0.04 -0.04 2.34 2.32 1pwuB1 GLU 561 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1pwuB1 ALA 562 H 0.12 0.64 -0.02 -0.55 8.40 8.60 1pwuB1 ALA 562 HA 0.22 -0.02 0.43 -0.75 4.34 4.22 1pwuB1 ALA 562 HB3 0.28 0.01 0.12 -0.04 1.41 1.77 1pwuB1 GLN 563 H 0.31 0.68 -0.05 -0.55 8.47 8.86 1pwuB1 GLN 563 HA -0.30 -0.06 0.32 -0.75 4.36 3.57 1pwuB1 GLN 563 HB2 0.21 -0.06 0.15 -0.04 2.15 2.41 1pwuB1 GLN 563 HB3 0.07 0.16 0.20 -0.04 2.02 2.41 1pwuB1 GLN 563 HG2 -0.07 0.04 -0.16 -0.04 2.40 2.17 1pwuB1 GLN 563 HG3 -0.30 -0.01 0.00 -0.04 2.39 2.04 1pwuB1 GLN 563 HE21 -0.00 -0.02 0.06 -0.04 6.97 6.97 1pwuB1 GLN 563 HE22 -0.03 0.05 0.03 -0.04 7.69 7.70 1pwuB1 LEU 564 H 0.06 0.52 -0.11 -0.55 8.37 8.30 1pwuB1 LEU 564 HA 0.02 0.01 0.43 -0.75 4.35 4.07 1pwuB1 LEU 564 HB2 0.04 -0.00 0.14 -0.04 1.64 1.77 1pwuB1 LEU 564 HB3 0.05 0.13 0.21 -0.04 1.64 1.99 1pwuB1 LEU 564 HG 0.05 -0.03 -0.25 -0.04 1.64 1.38 1pwuB1 LEU 564 HD13 0.05 -0.01 0.06 -0.04 0.93 1.00 1pwuB1 LEU 564 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1pwuB1 ASN 565 H 0.10 0.66 -0.04 -0.55 8.53 8.70 1pwuB1 ASN 565 HA 0.09 -0.03 0.43 -0.75 4.76 4.49 1pwuB1 ASN 565 HB2 0.11 -0.01 0.13 -0.04 2.88 3.07 1pwuB1 ASN 565 HB3 0.20 0.11 0.26 -0.04 2.79 3.32 1pwuB1 ASN 565 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 1pwuB1 ASN 565 HD22 0.06 0.00 0.04 -0.04 7.74 7.80 1pwuB1 ILE 566 H 0.11 0.80 0.04 -0.55 8.25 8.66 1pwuB1 ILE 566 HA 0.25 -0.01 0.43 -0.75 4.18 4.10 1pwuB1 ILE 566 HB -0.32 -0.00 0.06 -0.04 1.89 1.58 1pwuB1 ILE 566 HG12 -0.05 -0.02 -0.02 -0.04 1.49 1.35 1pwuB1 ILE 566 HG13 -0.16 -0.03 0.07 -0.04 1.21 1.05 1pwuB1 ILE 566 HG23 -0.39 0.04 -0.04 -0.04 0.93 0.50 1pwuB1 ILE 566 HD13 -0.81 0.01 -0.14 -0.04 0.88 -0.10 1pwuB1 ASN 567 H 0.01 0.55 -0.28 -0.55 8.53 8.27 1pwuB1 ASN 567 HA 0.07 -0.04 0.62 -0.75 4.76 4.66 1pwuB1 ASN 567 HB2 0.01 0.22 0.27 -0.04 2.88 3.33 1pwuB1 ASN 567 HB3 0.03 0.05 0.08 -0.04 2.79 2.91 1pwuB1 ASN 567 HD21 -0.15 0.41 0.15 -0.04 7.03 7.41 1pwuB1 ASN 567 HD22 -0.11 0.44 0.09 -0.04 7.74 8.11 1pwuB1 GLN 568 H 0.06 0.56 0.04 -0.55 8.47 8.59 1pwuB1 GLN 568 HA 0.03 -0.00 0.49 -0.75 4.36 4.12 1pwuB1 GLN 568 HB2 0.05 0.11 0.18 -0.04 2.15 2.44 1pwuB1 GLN 568 HB3 0.02 -0.06 0.09 -0.04 2.02 2.02 1pwuB1 GLN 568 HG2 0.05 -0.08 0.08 -0.04 2.40 2.41 1pwuB1 GLN 568 HG3 0.06 0.47 0.16 -0.04 2.39 3.03 1pwuB1 GLN 568 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1pwuB1 GLN 568 HE22 0.08 -0.02 0.01 -0.04 7.69 7.72 1pwuB1 GLU 569 H 0.09 0.46 -0.17 -0.55 8.60 8.43 1pwuB1 GLU 569 HA -0.05 0.05 0.48 -0.75 4.29 4.01 1pwuB1 GLU 569 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 1pwuB1 GLU 569 HB3 0.12 0.07 0.13 -0.04 1.99 2.28 1pwuB1 GLU 569 HG2 -0.45 -0.01 -0.19 -0.04 2.34 1.64 1pwuB1 GLU 569 HG3 -0.14 -0.02 0.04 -0.04 2.34 2.18 1pwuB1 TRP 570 H 0.27 0.48 -0.08 -0.55 7.97 8.08 1pwuB1 TRP 570 HA 0.07 0.07 0.69 -0.75 4.62 4.69 1pwuB1 TRP 570 HB2 0.03 0.11 0.15 -0.04 3.23 3.49 1pwuB1 TRP 570 HB3 0.12 -0.02 -0.00 -0.04 3.23 3.28 1pwuB1 TRP 570 HD1 -0.01 0.20 0.09 -0.04 7.22 7.46 1pwuB1 TRP 570 HE1 0.07 -0.03 -0.01 -0.04 10.20 10.19 1pwuB1 TRP 570 HE3 0.26 -0.01 -0.04 -0.04 7.59 7.76 1pwuB1 TRP 570 HZ2 0.10 -0.01 -0.24 -0.04 7.44 7.25 1pwuB1 TRP 570 HZ3 0.18 0.02 -0.03 -0.04 7.13 7.25 1pwuB1 TRP 570 HH2 0.15 0.04 -0.09 -0.04 7.19 7.26 1pwuB1 ASN 571 H 0.14 0.62 -0.07 -0.55 8.53 8.67 1pwuB1 ASN 571 HA 0.10 -0.02 0.35 -0.75 4.76 4.44 1pwuB1 ASN 571 HB2 0.03 0.05 0.16 -0.04 2.88 3.09 1pwuB1 ASN 571 HB3 0.01 0.09 -0.13 -0.04 2.79 2.72 1pwuB1 ASN 571 HD21 0.04 0.49 0.15 -0.04 7.03 7.66 1pwuB1 ASN 571 HD22 0.02 -0.23 0.08 -0.04 7.74 7.57 1pwuB1 LYS 572 H 0.00 0.31 -0.40 -0.55 8.42 7.77 1pwuB1 LYS 572 HA -0.02 0.07 0.38 -0.75 4.32 3.99 1pwuB1 LYS 572 HB2 -0.04 0.03 0.13 -0.04 1.87 1.95 1pwuB1 LYS 572 HB3 -0.08 0.15 0.16 -0.04 1.79 1.98 1pwuB1 LYS 572 HG2 -0.07 0.00 -0.20 -0.04 1.46 1.16 1pwuB1 LYS 572 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 1pwuB1 LYS 572 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.59 1pwuB1 LYS 572 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 1pwuB1 LYS 572 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 1pwuB1 LYS 572 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1pwuB1 ALA 573 H -0.12 0.37 -0.05 -0.55 8.40 8.06 1pwuB1 ALA 573 HA -0.11 0.01 0.41 -0.75 4.34 3.90 1pwuB1 ALA 573 HB3 -0.39 -0.01 0.13 -0.04 1.41 1.11 1pwuB1 LEU 574 H 0.10 0.49 -0.38 -0.55 8.37 8.04 1pwuB1 LEU 574 HA 0.10 0.14 0.84 -0.75 4.35 4.69 1pwuB1 LEU 574 HB2 0.20 0.02 0.02 -0.04 1.64 1.84 1pwuB1 LEU 574 HB3 0.19 -0.05 0.08 -0.04 1.64 1.81 1pwuB1 LEU 574 HG 0.60 0.08 -0.06 -0.04 1.64 2.21 1pwuB1 LEU 574 HD13 0.54 -0.03 -0.09 -0.04 0.93 1.31 1pwuB1 LEU 574 HD23 0.33 0.01 -0.14 -0.04 0.89 1.05 1pwuB1 GLY 575 H 0.03 0.39 -0.27 -0.55 8.43 8.02 1pwuB1 GLY 575 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 1pwuB1 GLY 575 HA3 0.02 -0.03 0.40 -0.51 4.01 3.89 1pwuB1 LEU 576 H 0.06 0.13 -0.28 -0.55 8.37 7.72 1pwuB1 LEU 576 HA 0.03 0.08 0.47 -0.75 4.35 4.17 1pwuB1 LEU 576 HB2 0.06 -0.08 0.06 -0.04 1.64 1.64 1pwuB1 LEU 576 HB3 0.03 0.03 0.02 -0.04 1.64 1.68 1pwuB1 LEU 576 HG 0.10 0.02 -0.12 -0.04 1.64 1.60 1pwuB1 LEU 576 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.84 1pwuB1 LEU 576 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1pwuB1 PRO 577 HA -0.02 0.01 0.39 -0.51 4.44 4.31 1pwuB1 PRO 577 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1pwuB1 PRO 577 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1pwuB1 PRO 577 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1pwuB1 PRO 577 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 1pwuB1 PRO 577 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 1pwuB1 PRO 577 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 1pwuB1 LYS 578 H -0.09 0.07 0.14 -0.55 8.42 7.99 1pwuB1 LYS 578 HA -0.14 0.04 0.45 -0.75 4.32 3.91 1pwuB1 LYS 578 HB2 -0.23 0.03 0.12 -0.04 1.87 1.75 1pwuB1 LYS 578 HB3 -0.33 -0.02 0.12 -0.04 1.79 1.53 1pwuB1 LYS 578 HG2 -1.49 0.05 -0.26 -0.04 1.46 -0.27 1pwuB1 LYS 578 HG3 -0.47 -0.01 0.04 -0.04 1.46 0.98 1pwuB1 LYS 578 HD2 -0.72 -0.00 -0.04 -0.04 1.69 0.88 1pwuB1 LYS 578 HD3 -0.87 -0.02 -0.04 -0.04 1.68 0.72 1pwuB1 LYS 578 HE2 -0.20 0.01 0.02 -0.04 2.99 2.78 1pwuB1 LYS 578 HE3 -0.16 -0.02 -0.00 -0.04 2.99 2.77 1pwuB1 TYR 579 H -0.06 0.12 0.17 -0.55 8.29 7.97 1pwuB1 TYR 579 HA -0.00 -0.02 0.29 -0.75 4.56 4.08 1pwuB1 TYR 579 HB2 -0.00 0.36 0.36 -0.04 3.06 3.74 1pwuB1 TYR 579 HB3 -0.01 -0.05 0.17 -0.04 2.98 3.06 1pwuB1 TYR 579 HD2 -0.00 0.04 -0.04 -0.04 7.15 7.12 1pwuB1 TYR 579 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.76 1pwuB1 THR 580 H 0.04 0.20 -0.16 -0.55 8.28 7.82 1pwuB1 THR 580 HA 0.03 0.08 0.41 -0.75 4.39 4.16 1pwuB1 THR 580 HB 0.02 -0.09 0.02 -0.04 4.32 4.23 1pwuB1 THR 580 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.95 1pwuB1 LYS 581 H -0.01 0.23 0.08 -0.55 8.42 8.16 1pwuB1 LYS 581 HA -0.02 0.09 0.83 -0.75 4.32 4.46 1pwuB1 LYS 581 HB2 -0.03 0.04 0.19 -0.04 1.87 2.02 1pwuB1 LYS 581 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 1pwuB1 LYS 581 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1pwuB1 LYS 581 HG3 0.01 0.12 -0.13 -0.04 1.46 1.42 1pwuB1 LYS 581 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1pwuB1 LYS 581 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 1pwuB1 LYS 581 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1pwuB1 LYS 581 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 1pwuB1 LEU 582 H -0.05 0.11 -0.02 -0.55 8.37 7.86 1pwuB1 LEU 582 HA -0.18 0.40 0.90 -0.75 4.35 4.71 1pwuB1 LEU 582 HB2 -0.13 0.04 -0.08 -0.04 1.64 1.43 1pwuB1 LEU 582 HB3 -0.08 -0.05 0.06 -0.04 1.64 1.52 1pwuB1 LEU 582 HG -0.45 -0.07 -0.38 -0.04 1.64 0.69 1pwuB1 LEU 582 HD13 -0.83 0.03 -0.10 -0.04 0.93 -0.01 1pwuB1 LEU 582 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.58 1pwuB1 ILE 583 H -0.09 0.04 0.13 -0.55 8.25 7.77 1pwuB1 ILE 583 HA -0.05 0.22 0.94 -0.75 4.18 4.54 1pwuB1 ILE 583 HB -0.21 -0.01 0.04 -0.04 1.89 1.67 1pwuB1 ILE 583 HG12 0.00 0.03 -0.06 -0.04 1.49 1.42 1pwuB1 ILE 583 HG13 -0.07 -0.10 0.00 -0.04 1.21 0.99 1pwuB1 ILE 583 HG23 -0.16 -0.00 -0.07 -0.04 0.93 0.65 1pwuB1 ILE 583 HD13 -0.15 0.01 -0.11 -0.04 0.88 0.59 1pwuB1 THR 584 H -0.01 0.72 0.41 -0.55 8.28 8.85 1pwuB1 THR 584 HA -0.10 0.20 1.01 -0.75 4.39 4.74 1pwuB1 THR 584 HB 0.00 -0.07 -0.00 -0.04 4.32 4.21 1pwuB1 THR 584 HG23 0.04 -0.02 -0.25 -0.04 1.22 0.95 1pwuB1 PHE 585 H 0.08 0.24 0.17 -0.55 8.34 8.28 1pwuB1 PHE 585 HA 0.09 0.24 0.93 -0.75 4.62 5.12 1pwuB1 PHE 585 HB2 0.01 0.02 0.16 -0.04 3.15 3.31 1pwuB1 PHE 585 HB3 0.01 -0.07 0.01 -0.04 3.06 2.97 1pwuB1 PHE 585 HD2 0.05 0.09 0.05 -0.04 7.28 7.43 1pwuB1 PHE 585 HE2 -0.20 -0.03 -0.15 -0.04 7.38 6.96 1pwuB1 PHE 585 HZ -0.38 0.07 -0.02 -0.04 7.32 6.96 1pwuB1 ASN 586 H 0.20 0.69 0.19 -0.55 8.53 9.06 1pwuB1 ASN 586 HA 0.10 0.19 0.79 -0.75 4.76 5.09 1pwuB1 ASN 586 HB2 0.11 0.02 -0.20 -0.04 2.88 2.77 1pwuB1 ASN 586 HB3 0.13 -0.11 0.17 -0.04 2.79 2.94 1pwuB1 ASN 586 HD21 0.10 0.04 -0.01 -0.04 7.03 7.11 1pwuB1 ASN 586 HD22 0.08 -0.01 -0.08 -0.04 7.74 7.68 1pwuB1 VAL 587 H -0.14 0.27 -0.04 -0.55 8.24 7.78 1pwuB1 VAL 587 HA -0.04 -0.01 0.96 -0.75 4.13 4.29 1pwuB1 VAL 587 HB -0.12 0.06 0.04 -0.04 2.12 2.05 1pwuB1 VAL 587 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 1pwuB1 VAL 587 HG23 -0.10 0.00 -0.13 -0.04 0.95 0.68 1pwuB1 HIS 588 H 0.04 -0.05 0.21 -0.55 8.41 8.06 1pwuB1 HIS 588 HA 0.02 0.18 0.72 -0.75 4.63 4.79 1pwuB1 HIS 588 HB2 0.01 -0.01 -0.02 -0.04 3.26 3.20 1pwuB1 HIS 588 HB3 -0.01 0.03 0.16 -0.04 3.20 3.34 1pwuB1 HIS 588 HD2 0.03 -0.03 -0.41 -0.04 6.97 6.52 1pwuB1 HIS 588 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.67 1pwuB1 ASN 589 H 0.06 -0.08 0.19 -0.55 8.53 8.15 1pwuB1 ASN 589 HA 0.06 0.41 1.24 -0.75 4.76 5.71 1pwuB1 ASN 589 HB2 0.07 0.01 0.17 -0.04 2.88 3.10 1pwuB1 ASN 589 HB3 0.06 -0.14 0.28 -0.04 2.79 2.95 1pwuB1 ASN 589 HD21 0.05 0.31 0.09 -0.04 7.03 7.44 1pwuB1 ASN 589 HD22 0.07 0.31 0.12 -0.04 7.74 8.19 1pwuB1 ARG 590 H 0.07 0.17 0.23 -0.55 8.46 8.38 1pwuB1 ARG 590 HA 0.16 -0.02 0.46 -0.75 4.34 4.18 1pwuB1 ARG 590 HB2 0.11 0.02 0.07 -0.04 1.90 2.06 1pwuB1 ARG 590 HB3 0.17 0.03 0.09 -0.04 1.80 2.05 1pwuB1 ARG 590 HG2 -0.03 -0.03 0.17 -0.04 1.67 1.74 1pwuB1 ARG 590 HG3 -0.13 0.01 0.01 -0.04 1.67 1.51 1pwuB1 ARG 590 HD2 -0.06 0.01 -0.23 -0.04 3.22 2.90 1pwuB1 ARG 590 HD3 -0.17 -0.04 -0.12 -0.04 3.22 2.85 1pwuB1 TYR 591 H 0.21 0.09 -0.36 -0.55 8.29 7.67 1pwuB1 TYR 591 HA 0.10 0.26 0.87 -0.75 4.56 5.03 1pwuB1 TYR 591 HB2 -0.02 -0.02 -0.03 -0.04 3.06 2.94 1pwuB1 TYR 591 HB3 -0.06 0.04 0.12 -0.04 2.98 3.03 1pwuB1 TYR 591 HD2 -0.70 0.12 0.04 -0.04 7.15 6.57 1pwuB1 TYR 591 HE2 -1.03 0.06 -0.04 -0.04 6.85 5.79 1pwuB1 ALA 592 H 0.16 0.33 -0.00 -0.55 8.40 8.35 1pwuB1 ALA 592 HA -0.01 -0.08 0.35 -0.75 4.34 3.84 1pwuB1 ALA 592 HB3 0.16 0.08 0.00 -0.04 1.41 1.61 1pwuB1 SER 593 H -0.34 0.53 0.10 -0.55 8.46 8.21 1pwuB1 SER 593 HA -0.58 0.01 0.42 -0.75 4.49 3.58 1pwuB1 SER 593 HB2 -0.83 0.06 0.17 -0.04 3.95 3.31 1pwuB1 SER 593 HB3 -1.85 -0.09 0.29 -0.04 3.93 2.24 1pwuB1 ASN 594 H -0.54 0.31 -0.22 -0.55 8.53 7.53 1pwuB1 ASN 594 HA -0.39 0.08 0.55 -0.75 4.76 4.24 1pwuB1 ASN 594 HB2 -1.26 0.05 0.02 -0.04 2.88 1.65 1pwuB1 ASN 594 HB3 -1.60 0.12 0.09 -0.04 2.79 1.36 1pwuB1 ASN 594 HD21 -0.17 -0.02 -0.02 -0.04 7.03 6.77 1pwuB1 ASN 594 HD22 -0.35 -0.01 -0.05 -0.04 7.74 7.29 1pwuB1 ILE 595 H -0.29 0.48 -0.04 -0.55 8.25 7.86 1pwuB1 ILE 595 HA -0.13 0.03 0.47 -0.75 4.18 3.80 1pwuB1 ILE 595 HB -0.16 0.09 0.10 -0.04 1.89 1.88 1pwuB1 ILE 595 HG12 -0.10 0.12 -0.02 -0.04 1.49 1.46 1pwuB1 ILE 595 HG13 -0.04 -0.12 -0.05 -0.04 1.21 0.96 1pwuB1 ILE 595 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1pwuB1 ILE 595 HD13 -0.03 0.02 0.01 -0.04 0.88 0.84 1pwuB1 VAL 596 H -0.31 0.33 -0.12 -0.55 8.24 7.59 1pwuB1 VAL 596 HA -0.92 0.04 0.38 -0.75 4.13 2.88 1pwuB1 VAL 596 HB -0.23 0.16 0.17 -0.04 2.12 2.19 1pwuB1 VAL 596 HG13 -0.17 -0.00 -0.14 -0.04 0.97 0.62 1pwuB1 VAL 596 HG23 -0.61 -0.00 0.01 -0.04 0.95 0.32 1pwuB1 GLU 597 H -0.18 0.54 0.01 -0.55 8.60 8.43 1pwuB1 GLU 597 HA 0.17 0.05 0.48 -0.75 4.29 4.23 1pwuB1 GLU 597 HB2 -0.15 0.05 0.17 -0.04 2.09 2.12 1pwuB1 GLU 597 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.88 1pwuB1 GLU 597 HG2 -0.14 0.19 0.14 -0.04 2.34 2.49 1pwuB1 GLU 597 HG3 -0.12 -0.01 0.06 -0.04 2.34 2.23 1pwuB1 SER 598 H -0.14 0.59 -0.19 -0.55 8.46 8.17 1pwuB1 SER 598 HA -0.06 -0.02 0.43 -0.75 4.49 4.09 1pwuB1 SER 598 HB2 -0.05 -0.15 0.08 -0.04 3.95 3.79 1pwuB1 SER 598 HB3 -0.10 0.21 0.18 -0.04 3.93 4.18 1pwuB1 ALA 599 H -0.25 0.46 -0.28 -0.55 8.40 7.79 1pwuB1 ALA 599 HA -0.86 -0.05 0.31 -0.75 4.34 2.98 1pwuB1 ALA 599 HB3 -0.82 0.07 0.07 -0.04 1.41 0.69 1pwuB1 TYR 600 H 0.02 0.34 -0.37 -0.55 8.29 7.74 1pwuB1 TYR 600 HA 0.07 0.06 0.43 -0.75 4.56 4.37 1pwuB1 TYR 600 HB2 0.00 0.16 0.17 -0.04 3.06 3.36 1pwuB1 TYR 600 HB3 0.09 -0.02 -0.01 -0.04 2.98 3.00 1pwuB1 TYR 600 HD2 0.10 0.04 0.07 -0.04 7.15 7.32 1pwuB1 TYR 600 HE2 0.11 -0.02 -0.05 -0.04 6.85 6.85 1pwuB1 LEU 601 H 0.07 0.35 -0.03 -0.55 8.37 8.22 1pwuB1 LEU 601 HA 0.09 0.04 0.40 -0.75 4.35 4.13 1pwuB1 LEU 601 HB2 -0.00 0.06 0.18 -0.04 1.64 1.84 1pwuB1 LEU 601 HB3 0.03 -0.07 0.05 -0.04 1.64 1.61 1pwuB1 LEU 601 HG 0.03 0.22 0.11 -0.04 1.64 1.96 1pwuB1 LEU 601 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1pwuB1 LEU 601 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1pwuB1 ILE 602 H -0.10 0.82 -0.10 -0.55 8.25 8.32 1pwuB1 ILE 602 HA -0.03 -0.09 0.43 -0.75 4.18 3.74 1pwuB1 ILE 602 HB -0.28 0.14 0.06 -0.04 1.89 1.76 1pwuB1 ILE 602 HG12 -0.00 -0.23 -0.10 -0.04 1.49 1.11 1pwuB1 ILE 602 HG13 -0.06 0.20 -0.04 -0.04 1.21 1.27 1pwuB1 ILE 602 HG23 -0.28 -0.01 -0.23 -0.04 0.93 0.37 1pwuB1 ILE 602 HD13 0.05 0.00 -0.18 -0.04 0.88 0.71 1pwuB1 LEU 603 H -0.30 0.63 -0.07 -0.55 8.37 8.08 1pwuB1 LEU 603 HA -0.44 -0.01 0.37 -0.75 4.35 3.51 1pwuB1 LEU 603 HB2 -0.54 0.13 0.11 -0.04 1.64 1.30 1pwuB1 LEU 603 HB3 -1.71 -0.02 0.05 -0.04 1.64 -0.08 1pwuB1 LEU 603 HG -0.70 0.14 0.09 -0.04 1.64 1.14 1pwuB1 LEU 603 HD13 -1.00 -0.01 -0.02 -0.04 0.93 -0.14 1pwuB1 LEU 603 HD23 -1.15 -0.03 -0.05 -0.04 0.89 -0.37 1pwuB1 ASN 604 H 0.15 0.34 -0.54 -0.55 8.53 7.93 1pwuB1 ASN 604 HA 0.48 0.05 0.45 -0.75 4.76 5.00 1pwuB1 ASN 604 HB2 0.16 0.19 0.20 -0.04 2.88 3.38 1pwuB1 ASN 604 HB3 0.16 -0.06 -0.02 -0.04 2.79 2.83 1pwuB1 ASN 604 HD21 0.17 -0.05 -0.09 -0.04 7.03 7.02 1pwuB1 ASN 604 HD22 0.13 -0.07 -0.05 -0.04 7.74 7.71 1pwuB1 GLU 605 H 0.11 0.44 -0.02 -0.55 8.60 8.59 1pwuB1 GLU 605 HA 0.11 0.02 0.36 -0.75 4.29 4.03 1pwuB1 GLU 605 HB2 0.11 0.11 0.16 -0.04 2.09 2.42 1pwuB1 GLU 605 HB3 0.11 -0.05 -0.01 -0.04 1.99 2.00 1pwuB1 GLU 605 HG2 0.07 0.27 0.14 -0.04 2.34 2.78 1pwuB1 GLU 605 HG3 0.07 -0.19 0.04 -0.04 2.34 2.21 1pwuB1 TRP 606 H 0.26 0.38 -0.31 -0.55 7.97 7.75 1pwuB1 TRP 606 HA -0.01 0.01 0.32 -0.75 4.62 4.18 1pwuB1 TRP 606 HB2 -0.05 -0.07 0.03 -0.04 3.23 3.10 1pwuB1 TRP 606 HB3 -0.18 0.24 0.14 -0.04 3.23 3.39 1pwuB1 TRP 606 HD1 -0.20 -0.04 -0.08 -0.04 7.22 6.86 1pwuB1 TRP 606 HE1 -2.55 -0.02 -0.11 -0.04 10.20 7.48 1pwuB1 TRP 606 HE3 -0.42 0.14 0.03 -0.04 7.59 7.30 1pwuB1 TRP 606 HZ2 -0.00 0.01 -0.07 -0.04 7.44 7.33 1pwuB1 TRP 606 HZ3 -0.04 0.01 -0.06 -0.04 7.13 7.00 1pwuB1 TRP 606 HH2 0.26 0.03 -0.08 -0.04 7.19 7.37 1pwuB1 LYS 607 H 0.29 0.49 -0.11 -0.55 8.42 8.53 1pwuB1 LYS 607 HA -0.33 0.03 0.40 -0.75 4.32 3.67 1pwuB1 LYS 607 HB2 0.55 0.01 0.13 -0.04 1.87 2.52 1pwuB1 LYS 607 HB3 0.32 0.07 0.13 -0.04 1.79 2.27 1pwuB1 LYS 607 HG2 0.12 -0.03 0.00 -0.04 1.46 1.52 1pwuB1 LYS 607 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 1pwuB1 LYS 607 HD2 -0.17 0.01 0.10 -0.04 1.69 1.59 1pwuB1 LYS 607 HD3 0.16 -0.00 0.01 -0.04 1.68 1.80 1pwuB1 LYS 607 HE2 -0.04 -0.06 0.09 -0.04 2.99 2.93 1pwuB1 LYS 607 HE3 -0.04 -0.01 0.08 -0.04 2.99 2.99 1pwuB1 ASN 608 H 0.09 0.43 -0.27 -0.55 8.53 8.23 1pwuB1 ASN 608 HA 0.02 0.05 0.58 -0.75 4.76 4.66 1pwuB1 ASN 608 HB2 0.08 0.06 0.09 -0.04 2.88 3.06 1pwuB1 ASN 608 HB3 0.05 -0.07 0.05 -0.04 2.79 2.78 1pwuB1 ASN 608 HD21 0.06 -0.06 -0.04 -0.04 7.03 6.95 1pwuB1 ASN 608 HD22 0.07 -0.06 -0.06 -0.04 7.74 7.64 1pwuB1 ASN 609 H -0.01 0.36 -0.31 -0.55 8.53 8.03 1pwuB1 ASN 609 HA 0.03 0.17 0.96 -0.75 4.76 5.16 1pwuB1 ASN 609 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 1pwuB1 ASN 609 HB3 0.06 0.10 0.16 -0.04 2.79 3.07 1pwuB1 ASN 609 HD21 0.09 -0.25 -0.10 -0.04 7.03 6.73 1pwuB1 ASN 609 HD22 0.09 0.13 -0.11 -0.04 7.74 7.81 1pwuB1 ILE 610 H -0.12 0.36 -0.23 -0.55 8.25 7.71 1pwuB1 ILE 610 HA -0.09 0.08 0.70 -0.75 4.18 4.11 1pwuB1 ILE 610 HB -0.46 0.02 -0.07 -0.04 1.89 1.34 1pwuB1 ILE 610 HG12 -0.38 0.19 -0.13 -0.04 1.49 1.13 1pwuB1 ILE 610 HG13 -0.17 -0.04 -0.73 -0.04 1.21 0.23 1pwuB1 ILE 610 HG23 -0.13 -0.02 -0.04 -0.04 0.93 0.70 1pwuB1 ILE 610 HD13 -0.11 -0.05 -0.11 -0.04 0.88 0.58 1pwuB1 GLN 611 H -0.03 0.13 0.09 -0.55 8.47 8.11 1pwuB1 GLN 611 HA -0.03 0.08 0.43 -0.75 4.36 4.07 1pwuB1 GLN 611 HB2 0.01 0.09 0.16 -0.04 2.15 2.37 1pwuB1 GLN 611 HB3 0.01 -0.18 0.11 -0.04 2.02 1.91 1pwuB1 GLN 611 HG2 -0.00 0.07 0.08 -0.04 2.40 2.51 1pwuB1 GLN 611 HG3 0.01 0.07 0.03 -0.04 2.39 2.46 1pwuB1 GLN 611 HE21 -0.00 0.09 0.07 -0.04 6.97 7.08 1pwuB1 GLN 611 HE22 -0.02 -0.01 0.17 -0.04 7.69 7.79 1pwuB1 SER 612 H -0.05 0.19 0.25 -0.55 8.46 8.30 1pwuB1 SER 612 HA -0.10 0.14 0.44 -0.75 4.49 4.22 1pwuB1 SER 612 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 1pwuB1 SER 612 HB3 -0.03 0.08 0.11 -0.04 3.93 4.06 1pwuB1 ASP 613 H -0.01 0.05 -0.24 -0.55 8.40 7.66 1pwuB1 ASP 613 HA 0.01 0.11 0.48 -0.75 4.63 4.48 1pwuB1 ASP 613 HB2 0.02 -0.06 0.06 -0.04 2.71 2.68 1pwuB1 ASP 613 HB3 0.02 0.11 0.03 -0.04 2.70 2.82 1pwuB1 LEU 614 H 0.01 0.22 -0.21 -0.55 8.37 7.85 1pwuB1 LEU 614 HA 0.08 0.07 0.43 -0.75 4.35 4.18 1pwuB1 LEU 614 HB2 0.07 -0.06 0.09 -0.04 1.64 1.70 1pwuB1 LEU 614 HB3 0.07 0.11 0.03 -0.04 1.64 1.81 1pwuB1 LEU 614 HG 0.26 0.00 -0.17 -0.04 1.64 1.69 1pwuB1 LEU 614 HD13 0.09 0.00 0.05 -0.04 0.93 1.03 1pwuB1 LEU 614 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.06 1pwuB1 ILE 615 H -0.04 0.44 -0.23 -0.55 8.25 7.88 1pwuB1 ILE 615 HA 0.20 -0.02 0.31 -0.75 4.18 3.92 1pwuB1 ILE 615 HB -0.18 0.19 0.16 -0.04 1.89 2.03 1pwuB1 ILE 615 HG12 -0.40 0.12 -0.23 -0.04 1.49 0.94 1pwuB1 ILE 615 HG13 -0.88 0.03 -0.10 -0.04 1.21 0.22 1pwuB1 ILE 615 HG23 -0.30 -0.01 -0.16 -0.04 0.93 0.42 1pwuB1 ILE 615 HD13 -1.37 -0.02 -0.15 -0.04 0.88 -0.70 1pwuB1 LYS 616 H 0.02 0.58 0.02 -0.55 8.42 8.48 1pwuB1 LYS 616 HA 0.10 0.03 0.34 -0.75 4.32 4.03 1pwuB1 LYS 616 HB2 0.03 -0.00 0.21 -0.04 1.87 2.07 1pwuB1 LYS 616 HB3 0.04 0.01 -0.01 -0.04 1.79 1.78 1pwuB1 LYS 616 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 1pwuB1 LYS 616 HG3 0.05 0.17 0.09 -0.04 1.46 1.73 1pwuB1 LYS 616 HD2 0.03 -0.11 0.11 -0.04 1.69 1.68 1pwuB1 LYS 616 HD3 0.01 0.14 0.03 -0.04 1.68 1.82 1pwuB1 LYS 616 HE2 0.04 0.07 -0.02 -0.04 2.99 3.03 1pwuB1 LYS 616 HE3 0.01 -0.06 0.04 -0.04 2.99 2.93 1pwuB1 LYS 617 H 0.05 0.47 -0.08 -0.55 8.42 8.30 1pwuB1 LYS 617 HA -0.01 -0.01 0.33 -0.75 4.32 3.88 1pwuB1 LYS 617 HB2 0.08 0.08 0.14 -0.04 1.87 2.13 1pwuB1 LYS 617 HB3 0.18 -0.05 -0.06 -0.04 1.79 1.81 1pwuB1 LYS 617 HG2 0.05 -0.04 0.11 -0.04 1.46 1.55 1pwuB1 LYS 617 HG3 0.07 0.02 -0.08 -0.04 1.46 1.43 1pwuB1 LYS 617 HD2 0.21 -0.03 0.02 -0.04 1.69 1.85 1pwuB1 LYS 617 HD3 0.08 -0.08 0.05 -0.04 1.68 1.69 1pwuB1 LYS 617 HE2 0.05 -0.05 0.05 -0.04 2.99 3.00 1pwuB1 LYS 617 HE3 0.04 0.19 0.07 -0.04 2.99 3.26 1pwuB1 VAL 618 H 0.06 0.58 -0.25 -0.55 8.24 8.09 1pwuB1 VAL 618 HA -0.39 0.00 0.42 -0.75 4.13 3.42 1pwuB1 VAL 618 HB 0.26 0.08 0.11 -0.04 2.12 2.54 1pwuB1 VAL 618 HG13 -0.31 -0.03 -0.22 -0.04 0.97 0.37 1pwuB1 VAL 618 HG23 -0.03 0.02 0.02 -0.04 0.95 0.91 1pwuB1 THR 619 H 0.24 0.87 0.07 -0.55 8.28 8.91 1pwuB1 THR 619 HA 0.22 -0.05 0.37 -0.75 4.39 4.18 1pwuB1 THR 619 HB 0.24 0.14 0.10 -0.04 4.32 4.75 1pwuB1 THR 619 HG23 0.13 -0.03 -0.14 -0.04 1.22 1.14 1pwuB1 ASN 620 H 0.03 0.90 -0.10 -0.55 8.53 8.82 1pwuB1 ASN 620 HA -0.01 -0.04 0.40 -0.75 4.76 4.36 1pwuB1 ASN 620 HB2 -0.03 0.18 0.07 -0.04 2.88 3.06 1pwuB1 ASN 620 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.65 1pwuB1 ASN 620 HD21 0.04 0.02 -0.06 -0.04 7.03 7.00 1pwuB1 ASN 620 HD22 0.03 0.26 -0.22 -0.04 7.74 7.78 1pwuB1 TYR 621 H -0.13 0.45 -0.24 -0.55 8.29 7.82 1pwuB1 TYR 621 HA -0.21 -0.01 0.40 -0.75 4.56 3.98 1pwuB1 TYR 621 HB2 -1.02 0.02 0.16 -0.04 3.06 2.18 1pwuB1 TYR 621 HB3 -0.48 0.25 0.22 -0.04 2.98 2.93 1pwuB1 TYR 621 HD2 -0.18 0.00 -0.02 -0.04 7.15 6.92 1pwuB1 TYR 621 HE2 -0.50 -0.04 -0.09 -0.04 6.85 6.18 1pwuB1 LEU 622 H -0.05 0.41 -0.20 -0.55 8.37 7.99 1pwuB1 LEU 622 HA -0.25 0.02 0.41 -0.75 4.35 3.78 1pwuB1 LEU 622 HB2 -0.03 0.13 0.17 -0.04 1.64 1.86 1pwuB1 LEU 622 HB3 -0.06 0.05 0.02 -0.04 1.64 1.60 1pwuB1 LEU 622 HG 0.08 0.18 -0.04 -0.04 1.64 1.82 1pwuB1 LEU 622 HD13 0.28 -0.04 -0.11 -0.04 0.93 1.02 1pwuB1 LEU 622 HD23 0.12 0.02 -0.08 -0.04 0.89 0.91 1pwuB1 VAL 623 H -0.09 0.67 0.00 -0.55 8.24 8.28 1pwuB1 VAL 623 HA -0.11 0.08 0.46 -0.75 4.13 3.80 1pwuB1 VAL 623 HB -0.05 0.07 0.17 -0.04 2.12 2.27 1pwuB1 VAL 623 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1pwuB1 VAL 623 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.81 1pwuB1 ASP 624 H -0.11 0.74 -0.10 -0.55 8.40 8.38 1pwuB1 ASP 624 HA -0.07 -0.05 0.35 -0.75 4.63 4.10 1pwuB1 ASP 624 HB2 -0.16 0.20 0.13 -0.04 2.71 2.84 1pwuB1 ASP 624 HB3 -0.07 -0.10 0.09 -0.04 2.70 2.58 1pwuB1 GLY 625 H -0.22 0.31 -0.78 -0.55 8.43 7.20 1pwuB1 GLY 625 HA2 -0.15 0.09 0.80 -0.51 4.01 4.24 1pwuB1 GLY 625 HA3 -0.24 -0.02 0.28 -0.51 4.01 3.51 1pwuB1 ASN 626 H -0.11 0.75 -0.14 -0.55 8.53 8.49 1pwuB1 ASN 626 HA -0.08 -0.00 0.39 -0.75 4.76 4.32 1pwuB1 ASN 626 HB2 -0.06 -0.08 -0.22 -0.04 2.88 2.48 1pwuB1 ASN 626 HB3 -0.06 0.10 0.15 -0.04 2.79 2.94 1pwuB1 ASN 626 HD21 -0.03 -0.09 0.03 -0.04 7.03 6.89 1pwuB1 ASN 626 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.65 1pwuB1 GLY 627 H -0.14 0.46 -0.15 -0.55 8.43 8.06 1pwuB1 GLY 627 HA2 -0.10 0.23 0.38 -0.51 4.01 4.01 1pwuB1 GLY 627 HA3 -0.12 0.21 0.36 -0.51 4.01 3.96 1pwuB1 ARG 628 H -0.07 0.14 0.24 -0.55 8.46 8.21 1pwuB1 ARG 628 HA -0.21 0.33 0.86 -0.75 4.34 4.56 1pwuB1 ARG 628 HB2 -0.06 -0.15 -0.09 -0.04 1.90 1.57 1pwuB1 ARG 628 HB3 -0.06 -0.08 -0.13 -0.04 1.80 1.48 1pwuB1 ARG 628 HG2 -0.08 0.22 -0.57 -0.04 1.67 1.20 1pwuB1 ARG 628 HG3 -0.06 -0.17 -0.17 -0.04 1.67 1.23 1pwuB1 ARG 628 HD2 -0.08 -0.17 -0.37 -0.04 3.22 2.56 1pwuB1 ARG 628 HD3 -0.11 0.28 0.09 -0.04 3.22 3.43 1pwuB1 PHE 629 H -0.11 0.66 0.26 -0.55 8.34 8.60 1pwuB1 PHE 629 HA -0.11 0.11 0.90 -0.75 4.62 4.77 1pwuB1 PHE 629 HB2 -0.07 -0.04 0.15 -0.04 3.15 3.15 1pwuB1 PHE 629 HB3 -0.19 -0.05 0.02 -0.04 3.06 2.81 1pwuB1 PHE 629 HD2 -0.17 0.00 -0.06 -0.04 7.28 7.02 1pwuB1 PHE 629 HE2 -0.23 0.02 -0.10 -0.04 7.38 7.03 1pwuB1 PHE 629 HZ 0.09 0.02 -0.09 -0.04 7.32 7.30 1pwuB1 VAL 630 H -0.08 0.71 0.24 -0.55 8.24 8.56 1pwuB1 VAL 630 HA -0.02 0.23 1.02 -0.75 4.13 4.60 1pwuB1 VAL 630 HB -0.05 -0.06 0.18 -0.04 2.12 2.15 1pwuB1 VAL 630 HG13 0.03 -0.03 -0.28 -0.04 0.97 0.65 1pwuB1 VAL 630 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 1pwuB1 PHE 631 H 0.24 0.78 0.37 -0.55 8.34 9.17 1pwuB1 PHE 631 HA 0.06 0.21 0.99 -0.75 4.62 5.12 1pwuB1 PHE 631 HB2 0.33 -0.00 0.21 -0.04 3.15 3.65 1pwuB1 PHE 631 HB3 0.08 -0.00 0.07 -0.04 3.06 3.16 1pwuB1 PHE 631 HD2 -0.04 0.06 -0.02 -0.04 7.28 7.24 1pwuB1 PHE 631 HE2 -0.27 -0.01 -0.08 -0.04 7.38 6.98 1pwuB1 PHE 631 HZ -0.86 -0.00 -0.08 -0.04 7.32 6.34 1pwuB1 THR 632 H 0.10 0.61 0.33 -0.55 8.28 8.77 1pwuB1 THR 632 HA 0.11 0.16 0.96 -0.75 4.39 4.87 1pwuB1 THR 632 HB 0.11 -0.02 -0.17 -0.04 4.32 4.19 1pwuB1 THR 632 HG23 0.13 0.03 -0.17 -0.04 1.22 1.17 1pwuB1 ASP 633 H 0.09 0.38 0.32 -0.55 8.40 8.63 1pwuB1 ASP 633 HA -0.12 0.15 0.94 -0.75 4.63 4.84 1pwuB1 ASP 633 HB2 0.01 0.04 0.25 -0.04 2.71 2.98 1pwuB1 ASP 633 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 1pwuB1 ILE 634 H 0.14 0.13 0.06 -0.55 8.25 8.03 1pwuB1 ILE 634 HA 0.09 0.23 0.84 -0.75 4.18 4.59 1pwuB1 ILE 634 HB 0.02 0.35 -0.08 -0.04 1.89 2.14 1pwuB1 ILE 634 HG12 0.14 -0.12 -0.04 -0.04 1.49 1.43 1pwuB1 ILE 634 HG13 0.09 0.04 -0.40 -0.04 1.21 0.90 1pwuB1 ILE 634 HG23 0.11 0.00 -0.28 -0.04 0.93 0.72 1pwuB1 ILE 634 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 1pwuB1 THR 635 H -0.04 0.30 0.18 -0.55 8.28 8.17 1pwuB1 THR 635 HA -0.21 0.01 0.40 -0.75 4.39 3.84 1pwuB1 THR 635 HB -0.84 -0.02 0.00 -0.04 4.32 3.42 1pwuB1 THR 635 HG23 -0.45 -0.00 0.01 -0.04 1.22 0.75 1pwuB1 LEU 636 H 0.30 0.09 0.16 -0.55 8.37 8.37 1pwuB1 LEU 636 HA 0.10 0.02 0.29 -0.75 4.35 4.01 1pwuB1 LEU 636 HB2 0.29 -0.15 0.28 -0.04 1.64 2.02 1pwuB1 LEU 636 HB3 0.09 0.18 0.05 -0.04 1.64 1.91 1pwuB1 LEU 636 HG 0.06 -0.03 -0.07 -0.04 1.64 1.57 1pwuB1 LEU 636 HD13 0.18 -0.01 -0.09 -0.04 0.93 0.97 1pwuB1 LEU 636 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.66 1pwuB1 PRO 637 HA 0.07 0.03 0.32 -0.51 4.44 4.34 1pwuB1 PRO 637 HB2 -0.02 0.04 -0.14 -0.04 2.28 2.12 1pwuB1 PRO 637 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 1pwuB1 PRO 637 HG2 -0.00 0.03 -0.18 -0.04 2.03 1.84 1pwuB1 PRO 637 HG3 0.05 -0.01 -0.34 -0.04 2.03 1.69 1pwuB1 PRO 637 HD2 -0.14 0.01 -0.35 -0.04 3.68 3.17 1pwuB1 PRO 637 HD3 0.13 0.03 -0.01 -0.04 3.65 3.77 1pwuB1 ASN 638 H 0.05 0.62 -0.69 -0.55 8.53 7.95 1pwuB1 ASN 638 HA 0.20 0.14 0.73 -0.75 4.76 5.08 1pwuB1 ASN 638 HB2 0.02 0.20 0.02 -0.04 2.88 3.08 1pwuB1 ASN 638 HB3 0.04 -0.07 0.13 -0.04 2.79 2.85 1pwuB1 ASN 638 HD21 -0.08 -0.08 -0.24 -0.04 7.03 6.60 1pwuB1 ASN 638 HD22 -0.07 0.09 -0.09 -0.04 7.74 7.63 1pwuB1 ILE 639 H 0.07 0.71 -0.06 -0.55 8.25 8.42 1pwuB1 ILE 639 HA -0.00 0.15 0.79 -0.75 4.18 4.37 1pwuB1 ILE 639 HB -0.00 0.18 0.12 -0.04 1.89 2.15 1pwuB1 ILE 639 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.37 1pwuB1 ILE 639 HG13 0.03 -0.00 -0.05 -0.04 1.21 1.14 1pwuB1 ILE 639 HG23 -0.08 -0.06 -0.16 -0.04 0.93 0.58 1pwuB1 ILE 639 HD13 0.08 0.01 -0.36 -0.04 0.88 0.56 1pwuB1 ALA 640 H -0.21 0.22 0.10 -0.55 8.40 7.98 1pwuB1 ALA 640 HA -1.57 0.06 0.33 -0.75 4.34 2.40 1pwuB1 ALA 640 HB3 -0.21 0.04 0.05 -0.04 1.41 1.25 1pwuB1 GLU 641 H -0.19 0.02 -0.46 -0.55 8.60 7.42 1pwuB1 GLU 641 HA -0.08 0.23 0.47 -0.75 4.29 4.15 1pwuB1 GLU 641 HB2 -0.08 -0.09 -0.08 -0.04 2.09 1.80 1pwuB1 GLU 641 HB3 -0.06 0.03 -0.12 -0.04 1.99 1.80 1pwuB1 GLU 641 HG2 -0.06 0.03 -0.09 -0.04 2.34 2.18 1pwuB1 GLU 641 HG3 -0.05 0.15 -0.05 -0.04 2.34 2.35 1pwuB1 GLN 642 H -0.19 0.21 -0.36 -0.55 8.47 7.58 1pwuB1 GLN 642 HA -0.01 0.21 0.85 -0.75 4.36 4.65 1pwuB1 GLN 642 HB2 -0.04 -0.05 -0.11 -0.04 2.15 1.91 1pwuB1 GLN 642 HB3 -0.03 0.14 0.03 -0.04 2.02 2.12 1pwuB1 GLN 642 HG2 0.01 0.02 -0.39 -0.04 2.40 1.99 1pwuB1 GLN 642 HG3 -0.02 -0.02 -0.11 -0.04 2.39 2.20 1pwuB1 GLN 642 HE21 0.05 0.11 -0.31 -0.04 6.97 6.78 1pwuB1 GLN 642 HE22 0.03 0.06 -0.24 -0.04 7.69 7.49 1pwuB1 TYR 643 H -0.25 0.45 0.05 -0.55 8.29 7.99 1pwuB1 TYR 643 HA -0.04 0.07 0.32 -0.75 4.56 4.16 1pwuB1 TYR 643 HB2 -0.05 0.01 -0.03 -0.04 3.06 2.95 1pwuB1 TYR 643 HB3 -0.04 0.15 0.03 -0.04 2.98 3.08 1pwuB1 TYR 643 HD2 -0.05 0.14 -0.36 -0.04 7.15 6.84 1pwuB1 TYR 643 HE2 -0.04 0.09 -0.23 -0.04 6.85 6.62 1pwuB1 THR 644 H -0.29 0.19 -0.32 -0.55 8.28 7.31 1pwuB1 THR 644 HA 0.04 0.07 0.36 -0.75 4.39 4.10 1pwuB1 THR 644 HB -0.22 -0.02 0.03 -0.04 4.32 4.07 1pwuB1 THR 644 HG23 -0.20 -0.03 0.04 -0.04 1.22 0.99 1pwuB1 HIS 645 H -0.07 0.18 -0.68 -0.55 8.41 7.30 1pwuB1 HIS 645 HA -0.04 0.17 0.60 -0.75 4.63 4.60 1pwuB1 HIS 645 HB2 -0.08 0.10 -0.05 -0.04 3.26 3.20 1pwuB1 HIS 645 HB3 -0.07 -0.10 0.08 -0.04 3.20 3.07 1pwuB1 HIS 645 HD2 -0.06 -0.01 -0.09 -0.04 6.97 6.77 1pwuB1 HIS 645 HE1 -0.10 0.04 -0.09 -0.04 7.75 7.56 1pwuB1 GLN 646 H 0.02 0.39 -0.53 -0.55 8.47 7.80 1pwuB1 GLN 646 HA -0.02 0.06 0.68 -0.75 4.36 4.33 1pwuB1 GLN 646 HB2 -0.02 0.09 -0.08 -0.04 2.15 2.10 1pwuB1 GLN 646 HB3 -0.07 -0.05 -0.01 -0.04 2.02 1.84 1pwuB1 GLN 646 HG2 -0.00 -0.03 -0.16 -0.04 2.40 2.16 1pwuB1 GLN 646 HG3 0.04 0.05 0.03 -0.04 2.39 2.48 1pwuB1 GLN 646 HE21 -0.02 0.07 0.14 -0.04 6.97 7.12 1pwuB1 GLN 646 HE22 -0.06 0.07 -0.05 -0.04 7.69 7.62 1pwuB1 ASP 647 H -0.07 0.07 0.15 -0.55 8.40 8.00 1pwuB1 ASP 647 HA -0.04 0.19 0.61 -0.75 4.63 4.64 1pwuB1 ASP 647 HB2 -0.07 -0.07 0.09 -0.04 2.71 2.61 1pwuB1 ASP 647 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.66 1pwuB1 GLU 648 H -0.20 0.10 0.05 -0.55 8.60 8.00 1pwuB1 GLU 648 HA -0.16 0.23 0.79 -0.75 4.29 4.40 1pwuB1 GLU 648 HB2 -0.99 -0.04 -0.04 -0.04 2.09 0.98 1pwuB1 GLU 648 HB3 -0.69 -0.07 0.03 -0.04 1.99 1.22 1pwuB1 GLU 648 HG2 -0.14 -0.07 -0.41 -0.04 2.34 1.68 1pwuB1 GLU 648 HG3 -0.07 -0.00 -0.08 -0.04 2.34 2.15 1pwuB1 ILE 649 H -0.12 0.15 0.08 -0.55 8.25 7.82 1pwuB1 ILE 649 HA -0.08 0.20 0.34 -0.75 4.18 3.89 1pwuB1 ILE 649 HB 0.03 -0.14 0.09 -0.04 1.89 1.83 1pwuB1 ILE 649 HG12 -0.04 -0.06 0.08 -0.04 1.49 1.43 1pwuB1 ILE 649 HG13 -0.00 -0.09 -0.05 -0.04 1.21 1.02 1pwuB1 ILE 649 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.63 1pwuB1 ILE 649 HD13 -0.05 0.04 -0.07 -0.04 0.88 0.75 1pwuB1 TYR 650 H -0.05 0.04 -0.10 -0.55 8.29 7.63 1pwuB1 TYR 650 HA -0.03 0.13 0.29 -0.75 4.56 4.20 1pwuB1 TYR 650 HB2 -0.05 0.08 -0.18 -0.04 3.06 2.86 1pwuB1 TYR 650 HB3 -0.02 -0.03 0.02 -0.04 2.98 2.91 1pwuB1 TYR 650 HD2 -0.03 0.01 -0.19 -0.04 7.15 6.89 1pwuB1 TYR 650 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.76 1pwuB1 GLU 651 H -0.35 0.31 -0.78 -0.55 8.60 7.24 1pwuB1 GLU 651 HA -0.04 0.06 0.53 -0.75 4.29 4.08 1pwuB1 GLU 651 HB2 -0.17 0.16 0.08 -0.04 2.09 2.11 1pwuB1 GLU 651 HB3 -0.09 -0.01 0.09 -0.04 1.99 1.94 1pwuB1 GLU 651 HG2 -0.11 0.03 -0.00 -0.04 2.34 2.21 1pwuB1 GLU 651 HG3 -0.64 -0.10 -0.09 -0.04 2.34 1.48 1pwuB1 GLN 652 H -0.05 0.43 -0.16 -0.55 8.47 8.14 1pwuB1 GLN 652 HA -0.00 -0.03 0.28 -0.75 4.36 3.86 1pwuB1 GLN 652 HB2 0.02 -0.12 0.01 -0.04 2.15 2.02 1pwuB1 GLN 652 HB3 -0.00 0.16 0.15 -0.04 2.02 2.28 1pwuB1 GLN 652 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 1pwuB1 GLN 652 HG3 0.01 -0.06 -0.27 -0.04 2.39 2.04 1pwuB1 GLN 652 HE21 -0.01 0.30 0.10 -0.04 6.97 7.31 1pwuB1 GLN 652 HE22 -0.01 0.05 0.01 -0.04 7.69 7.71 1pwuB1 VAL 653 H 0.02 0.17 0.09 -0.55 8.24 7.98 1pwuB1 VAL 653 HA 0.03 0.17 0.79 -0.75 4.13 4.37 1pwuB1 VAL 653 HB 0.01 -0.05 -0.00 -0.04 2.12 2.04 1pwuB1 VAL 653 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.72 1pwuB1 VAL 653 HG23 0.00 0.07 -0.20 -0.04 0.95 0.78 1pwuB1 HIS 654 H 0.09 0.28 0.13 -0.55 8.41 8.36 1pwuB1 HIS 654 HA -0.04 0.14 1.00 -0.75 4.63 4.97 1pwuB1 HIS 654 HB2 -0.05 0.03 -0.06 -0.04 3.26 3.14 1pwuB1 HIS 654 HB3 -0.04 0.03 0.06 -0.04 3.20 3.20 1pwuB1 HIS 654 HD2 -0.11 0.01 -0.11 -0.04 6.97 6.72 1pwuB1 HIS 654 HE1 -1.28 0.08 -0.04 -0.04 7.75 6.47 1pwuB1 SER 655 H -0.40 0.30 0.14 -0.55 8.46 7.95 1pwuB1 SER 655 HA -0.38 0.07 0.39 -0.75 4.49 3.81 1pwuB1 SER 655 HB2 -0.12 -0.20 0.18 -0.04 3.95 3.76 1pwuB1 SER 655 HB3 -0.09 0.23 -0.04 -0.04 3.93 3.98 1pwuB1 LYS 656 H -0.13 0.11 0.11 -0.55 8.42 7.96 1pwuB1 LYS 656 HA 0.02 0.13 0.38 -0.75 4.32 4.10 1pwuB1 LYS 656 HB2 -0.05 -0.04 -0.03 -0.04 1.87 1.71 1pwuB1 LYS 656 HB3 -0.08 -0.03 0.12 -0.04 1.79 1.76 1pwuB1 LYS 656 HG2 -0.01 -0.11 -0.04 -0.04 1.46 1.26 1pwuB1 LYS 656 HG3 0.02 0.01 -0.25 -0.04 1.46 1.21 1pwuB1 LYS 656 HD2 0.08 0.12 0.09 -0.04 1.69 1.94 1pwuB1 LYS 656 HD3 0.04 -0.08 -0.20 -0.04 1.68 1.39 1pwuB1 LYS 656 HE2 0.05 -0.19 -0.01 -0.04 2.99 2.80 1pwuB1 LYS 656 HE3 0.07 -0.09 -0.02 -0.04 2.99 2.91 1pwuB1 GLY 657 H -0.04 0.09 0.00 -0.55 8.43 7.94 1pwuB1 GLY 657 HA2 0.03 0.44 1.00 -0.51 4.01 4.97 1pwuB1 GLY 657 HA3 0.03 -0.03 0.26 -0.51 4.01 3.77 1pwuB1 LEU 658 H 0.03 0.21 0.18 -0.55 8.37 8.24 1pwuB1 LEU 658 HA 0.06 -0.01 0.42 -0.75 4.35 4.06 1pwuB1 LEU 658 HB2 0.01 0.20 -0.26 -0.04 1.64 1.55 1pwuB1 LEU 658 HB3 0.00 -0.05 -0.12 -0.04 1.64 1.44 1pwuB1 LEU 658 HG -0.04 0.06 -0.36 -0.04 1.64 1.26 1pwuB1 LEU 658 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.88 1pwuB1 LEU 658 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 1pwuB1 TYR 659 H 0.05 0.15 0.13 -0.55 8.29 8.07 1pwuB1 TYR 659 HA -0.07 0.34 0.99 -0.75 4.56 5.06 1pwuB1 TYR 659 HB2 -0.04 0.01 0.02 -0.04 3.06 3.01 1pwuB1 TYR 659 HB3 -0.16 -0.07 0.08 -0.04 2.98 2.79 1pwuB1 TYR 659 HD2 -0.08 -0.03 -0.27 -0.04 7.15 6.73 1pwuB1 TYR 659 HE2 -0.04 0.03 -0.25 -0.04 6.85 6.55 1pwuB1 VAL 660 H -0.53 0.63 0.19 -0.55 8.24 7.97 1pwuB1 VAL 660 HA -0.32 0.24 1.00 -0.75 4.13 4.29 1pwuB1 VAL 660 HB -0.25 0.00 0.07 -0.04 2.12 1.91 1pwuB1 VAL 660 HG13 -0.21 -0.03 -0.07 -0.04 0.97 0.62 1pwuB1 VAL 660 HG23 -0.11 0.01 -0.26 -0.04 0.95 0.55 1pwuB1 PRO 661 HA -0.35 0.10 0.43 -0.51 4.44 4.12 1pwuB1 PRO 661 HB2 -0.13 0.01 0.11 -0.04 2.28 2.22 1pwuB1 PRO 661 HB3 -0.03 0.08 0.04 -0.04 2.02 2.06 1pwuB1 PRO 661 HG2 -0.05 0.03 0.05 -0.04 2.03 2.01 1pwuB1 PRO 661 HG3 0.03 0.03 -0.02 -0.04 2.03 2.02 1pwuB1 PRO 661 HD2 -0.20 0.10 0.21 -0.04 3.68 3.75 1pwuB1 PRO 661 HD3 -0.30 0.34 0.04 -0.04 3.65 3.69 1pwuB1 GLU 662 H -0.26 0.11 -0.05 -0.55 8.60 7.86 1pwuB1 GLU 662 HA -0.26 0.08 0.32 -0.75 4.29 3.67 1pwuB1 GLU 662 HB2 -0.55 0.01 0.01 -0.04 2.09 1.51 1pwuB1 GLU 662 HB3 -0.54 0.06 0.04 -0.04 1.99 1.51 1pwuB1 GLU 662 HG2 -0.10 0.12 0.06 -0.04 2.34 2.39 1pwuB1 GLU 662 HG3 -0.13 0.00 0.06 -0.04 2.34 2.23 1pwuB1 SER 663 H -0.41 0.00 -0.48 -0.55 8.46 7.02 1pwuB1 SER 663 HA -0.25 0.30 0.88 -0.75 4.49 4.66 1pwuB1 SER 663 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.96 1pwuB1 SER 663 HB3 -0.04 0.01 -0.02 -0.04 3.93 3.84 1pwuB1 ARG 664 H -0.33 0.24 -0.18 -0.55 8.46 7.63 1pwuB1 ARG 664 HA -0.28 -0.09 0.34 -0.75 4.34 3.55 1pwuB1 ARG 664 HB2 -0.18 0.18 -0.04 -0.04 1.90 1.81 1pwuB1 ARG 664 HB3 -0.11 -0.13 0.18 -0.04 1.80 1.70 1pwuB1 ARG 664 HG2 -0.14 -0.07 0.08 -0.04 1.67 1.49 1pwuB1 ARG 664 HG3 -0.23 0.11 -0.10 -0.04 1.67 1.41 1pwuB1 ARG 664 HD2 -0.46 0.04 0.01 -0.04 3.22 2.77 1pwuB1 ARG 664 HD3 -0.79 -0.09 -0.11 -0.04 3.22 2.19 1pwuB1 SER 665 H -0.32 0.20 -0.02 -0.55 8.46 7.78 1pwuB1 SER 665 HA 0.05 0.22 1.07 -0.75 4.49 5.07 1pwuB1 SER 665 HB2 -0.09 -0.12 -0.07 -0.04 3.95 3.63 1pwuB1 SER 665 HB3 -0.03 0.13 0.06 -0.04 3.93 4.05 1pwuB1 ILE 666 H 0.23 0.47 0.35 -0.55 8.25 8.74 1pwuB1 ILE 666 HA 0.07 0.16 0.88 -0.75 4.18 4.54 1pwuB1 ILE 666 HB -0.02 -0.05 0.14 -0.04 1.89 1.91 1pwuB1 ILE 666 HG12 0.20 0.07 -0.07 -0.04 1.49 1.65 1pwuB1 ILE 666 HG13 -0.71 -0.02 -0.10 -0.04 1.21 0.34 1pwuB1 ILE 666 HG23 -0.35 -0.03 -0.15 -0.04 0.93 0.36 1pwuB1 ILE 666 HD13 0.01 -0.02 -0.28 -0.04 0.88 0.55 1pwuB1 LEU 667 H -0.02 0.51 0.29 -0.55 8.37 8.61 1pwuB1 LEU 667 HA -0.08 0.21 1.07 -0.75 4.35 4.80 1pwuB1 LEU 667 HB2 0.00 -0.05 0.05 -0.04 1.64 1.59 1pwuB1 LEU 667 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 1pwuB1 LEU 667 HG -0.04 0.16 -0.21 -0.04 1.64 1.51 1pwuB1 LEU 667 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1pwuB1 LEU 667 HD23 -0.04 0.04 -0.47 -0.04 0.89 0.38 1pwuB1 LEU 668 H -0.18 0.77 0.30 -0.55 8.37 8.72 1pwuB1 LEU 668 HA 0.03 0.23 1.17 -0.75 4.35 5.02 1pwuB1 LEU 668 HB2 -0.11 -0.05 -0.06 -0.04 1.64 1.39 1pwuB1 LEU 668 HB3 -0.16 -0.03 0.18 -0.04 1.64 1.58 1pwuB1 LEU 668 HG 0.09 0.06 -0.19 -0.04 1.64 1.56 1pwuB1 LEU 668 HD13 0.10 0.02 -0.07 -0.04 0.93 0.93 1pwuB1 LEU 668 HD23 0.22 -0.03 -0.08 -0.04 0.89 0.95 1pwuB1 HIS 669 H 0.14 0.84 0.34 -0.55 8.41 9.18 1pwuB1 HIS 669 HA 0.08 0.16 0.80 -0.75 4.63 4.92 1pwuB1 HIS 669 HB2 0.09 -0.03 0.07 -0.04 3.26 3.35 1pwuB1 HIS 669 HB3 0.01 0.07 0.25 -0.04 3.20 3.49 1pwuB1 HIS 669 HD2 0.18 0.31 -0.26 -0.04 6.97 7.15 1pwuB1 HIS 669 HE1 0.14 -0.00 -0.21 -0.04 7.75 7.63 1pwuB1 GLY 670 H -0.15 0.53 0.36 -0.55 8.43 8.63 1pwuB1 GLY 670 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1pwuB1 GLY 670 HA3 -0.06 0.01 0.41 -0.51 4.01 3.86 1pwuB1 PRO 671 HA 0.03 0.08 0.25 -0.51 4.44 4.30 1pwuB1 PRO 671 HB2 0.09 -0.03 -0.11 -0.04 2.28 2.19 1pwuB1 PRO 671 HB3 0.05 0.16 -0.14 -0.04 2.02 2.05 1pwuB1 PRO 671 HG2 -0.05 0.08 0.10 -0.04 2.03 2.12 1pwuB1 PRO 671 HG3 0.01 0.05 0.14 -0.04 2.03 2.19 1pwuB1 PRO 671 HD2 -0.91 0.09 0.02 -0.04 3.68 2.83 1pwuB1 PRO 671 HD3 -0.20 0.05 0.31 -0.04 3.65 3.77 1pwuB1 SER 672 H 0.17 0.13 -0.57 -0.55 8.46 7.64 1pwuB1 SER 672 HA 0.12 0.08 0.62 -0.75 4.49 4.55 1pwuB1 SER 672 HB2 0.06 -0.04 -0.07 -0.04 3.95 3.87 1pwuB1 SER 672 HB3 0.25 -0.01 -0.10 -0.04 3.93 4.03 1pwuB1 LYS 673 H 0.04 0.18 0.09 -0.55 8.42 8.18 1pwuB1 LYS 673 HA 0.03 0.13 0.78 -0.75 4.32 4.50 1pwuB1 LYS 673 HB2 0.03 -0.11 -0.24 -0.04 1.87 1.51 1pwuB1 LYS 673 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1pwuB1 LYS 673 HG2 0.01 0.01 -0.09 -0.04 1.46 1.36 1pwuB1 LYS 673 HG3 0.01 0.08 -0.28 -0.04 1.46 1.23 1pwuB1 LYS 673 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1pwuB1 LYS 673 HD3 0.02 -0.13 -0.02 -0.04 1.68 1.51 1pwuB1 LYS 673 HE2 0.02 -0.00 0.14 -0.04 2.99 3.10 1pwuB1 LYS 673 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1pwuB1 GLY 674 H 0.00 0.15 0.02 -0.55 8.43 8.06 1pwuB1 GLY 674 HA2 -0.07 -0.01 0.45 -0.51 4.01 3.87 1pwuB1 GLY 674 HA3 -0.06 0.02 0.20 -0.51 4.01 3.67 1pwuB1 VAL 675 H -0.11 0.10 0.13 -0.55 8.24 7.81 1pwuB1 VAL 675 HA -0.03 0.02 0.42 -0.75 4.13 3.79 1pwuB1 VAL 675 HB -0.05 0.03 0.15 -0.04 2.12 2.21 1pwuB1 VAL 675 HG13 -0.19 -0.01 0.13 -0.04 0.97 0.86 1pwuB1 VAL 675 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1pwuB1 GLU 676 H -0.01 0.15 0.26 -0.55 8.60 8.47 1pwuB1 GLU 676 HA 0.01 0.01 0.40 -0.75 4.29 3.96 1pwuB1 GLU 676 HB2 0.03 0.04 -0.11 -0.04 2.09 2.01 1pwuB1 GLU 676 HB3 0.03 -0.02 0.14 -0.04 1.99 2.10 1pwuB1 GLU 676 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 1pwuB1 GLU 676 HG3 0.03 0.02 0.02 -0.04 2.34 2.36 1pwuB1 LEU 677 H 0.01 0.56 0.16 -0.55 8.37 8.55 1pwuB1 LEU 677 HA 0.03 0.05 0.46 -0.75 4.35 4.14 1pwuB1 LEU 677 HB2 -0.01 0.00 -0.14 -0.04 1.64 1.45 1pwuB1 LEU 677 HB3 0.02 -0.11 -0.00 -0.04 1.64 1.50 1pwuB1 LEU 677 HG -0.06 0.14 -0.69 -0.04 1.64 0.99 1pwuB1 LEU 677 HD13 -0.07 -0.04 -0.24 -0.04 0.93 0.54 1pwuB1 LEU 677 HD23 0.02 0.03 0.07 -0.04 0.89 0.97 1pwuB1 ARG 678 H 0.04 0.08 0.15 -0.55 8.46 8.18 1pwuB1 ARG 678 HA 0.03 0.33 1.13 -0.75 4.34 5.07 1pwuB1 ARG 678 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 1pwuB1 ARG 678 HB3 0.03 0.06 -0.00 -0.04 1.80 1.85 1pwuB1 ARG 678 HG2 0.04 -0.05 0.06 -0.04 1.67 1.68 1pwuB1 ARG 678 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 1pwuB1 ARG 678 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 1pwuB1 ARG 678 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1pwuB1 ASN 679 H 0.04 0.07 0.12 -0.55 8.53 8.22 1pwuB1 ASN 679 HA 0.04 0.33 0.85 -0.75 4.76 5.23 1pwuB1 ASN 679 HB2 0.06 -0.30 0.02 -0.04 2.88 2.62 1pwuB1 ASN 679 HB3 0.05 0.11 0.17 -0.04 2.79 3.07 1pwuB1 ASN 679 HD21 0.04 0.04 -0.15 -0.04 7.03 6.92 1pwuB1 ASN 679 HD22 0.04 0.25 -0.22 -0.04 7.74 7.76 1pwuB1 ASP 680 H 0.05 0.27 0.16 -0.55 8.40 8.33 1pwuB1 ASP 680 HA 0.07 0.16 0.47 -0.75 4.63 4.58 1pwuB1 ASP 680 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 1pwuB1 ASP 680 HB3 0.09 0.07 0.02 -0.04 2.70 2.84 1pwuB1 SER 681 H 0.07 0.03 -0.16 -0.55 8.46 7.85 1pwuB1 SER 681 HA 0.12 0.15 0.40 -0.75 4.49 4.40 1pwuB1 SER 681 HB2 0.08 -0.09 0.05 -0.04 3.95 3.95 1pwuB1 SER 681 HB3 0.11 0.14 -0.04 -0.04 3.93 4.10 1pwuB1 GLU 682 H 0.09 0.01 -0.24 -0.55 8.60 7.92 1pwuB1 GLU 682 HA 0.12 0.14 0.33 -0.75 4.29 4.13 1pwuB1 GLU 682 HB2 0.06 0.05 0.10 -0.04 2.09 2.25 1pwuB1 GLU 682 HB3 0.07 0.11 0.03 -0.04 1.99 2.16 1pwuB1 GLU 682 HG2 0.07 -0.08 0.09 -0.04 2.34 2.38 1pwuB1 GLU 682 HG3 0.06 -0.15 0.12 -0.04 2.34 2.33 1pwuB1 GLY 683 H 0.09 0.18 -0.52 -0.55 8.43 7.62 1pwuB1 GLY 683 HA2 0.05 0.03 0.31 -0.51 4.01 3.88 1pwuB1 GLY 683 HA3 0.06 0.07 0.19 -0.51 4.01 3.82 1pwuB1 PHE 684 H 0.21 0.50 -0.08 -0.55 8.34 8.42 1pwuB1 PHE 684 HA -0.07 0.02 0.37 -0.75 4.62 4.19 1pwuB1 PHE 684 HB2 -0.07 0.02 0.04 -0.04 3.15 3.10 1pwuB1 PHE 684 HB3 -0.08 0.05 0.10 -0.04 3.06 3.09 1pwuB1 PHE 684 HD2 -0.41 0.01 -0.16 -0.04 7.28 6.68 1pwuB1 PHE 684 HE2 -1.90 0.03 -0.10 -0.04 7.38 5.37 1pwuB1 PHE 684 HZ -2.93 0.06 -0.08 -0.04 7.32 4.32 1pwuB1 ILE 685 H 0.23 0.66 -0.09 -0.55 8.25 8.50 1pwuB1 ILE 685 HA 0.21 0.03 0.31 -0.75 4.18 3.98 1pwuB1 ILE 685 HB 0.21 0.02 0.05 -0.04 1.89 2.13 1pwuB1 ILE 685 HG12 0.38 0.03 -0.05 -0.04 1.49 1.81 1pwuB1 ILE 685 HG13 0.33 -0.06 -0.02 -0.04 1.21 1.41 1pwuB1 ILE 685 HG23 0.32 0.02 -0.23 -0.04 0.93 1.00 1pwuB1 ILE 685 HD13 0.18 0.02 -0.17 -0.04 0.88 0.87 1pwuB1 HIS 686 H 0.23 0.49 -0.29 -0.55 8.41 8.29 1pwuB1 HIS 686 HA 0.12 0.09 0.36 -0.75 4.63 4.45 1pwuB1 HIS 686 HB2 0.08 0.01 0.06 -0.04 3.26 3.38 1pwuB1 HIS 686 HB3 0.06 0.16 0.12 -0.04 3.20 3.50 1pwuB1 HIS 686 HD2 0.13 0.01 -0.28 -0.04 6.97 6.79 1pwuB1 HIS 686 HE1 0.35 0.01 -0.06 -0.04 7.75 8.02 1pwuB1 CYS 687 H 0.09 0.45 -0.35 -0.55 8.50 8.14 1pwuB1 CYS 687 HA 0.10 -0.05 0.35 -0.75 4.58 4.23 1pwuB1 CYS 687 HB2 -0.24 0.26 0.13 -0.04 2.97 3.08 1pwuB1 CYS 687 HB3 -0.09 -0.05 -0.10 -0.04 2.97 2.70 1pwuB1 PHE 688 H -0.12 0.46 -0.17 -0.55 8.34 7.96 1pwuB1 PHE 688 HA -0.34 0.02 0.35 -0.75 4.62 3.89 1pwuB1 PHE 688 HB2 -0.33 0.00 0.01 -0.04 3.15 2.79 1pwuB1 PHE 688 HB3 0.02 0.17 0.04 -0.04 3.06 3.24 1pwuB1 PHE 688 HD2 0.01 0.02 -0.13 -0.04 7.28 7.14 1pwuB1 PHE 688 HE2 0.34 0.01 -0.13 -0.04 7.38 7.55 1pwuB1 PHE 688 HZ 0.18 0.08 -0.12 -0.04 7.32 7.42 1pwuB1 GLY 689 H -0.16 0.52 -0.47 -0.55 8.43 7.78 1pwuB1 GLY 689 HA2 -1.09 0.00 0.35 -0.51 4.01 2.76 1pwuB1 GLY 689 HA3 -0.39 0.11 0.33 -0.51 4.01 3.54 1pwuB1 HIS 690 H -0.34 0.33 -0.17 -0.55 8.41 7.69 1pwuB1 HIS 690 HA -0.24 -0.05 0.38 -0.75 4.63 3.96 1pwuB1 HIS 690 HB2 -0.26 0.20 0.11 -0.04 3.26 3.27 1pwuB1 HIS 690 HB3 -0.13 -0.02 -0.04 -0.04 3.20 2.97 1pwuB1 HIS 690 HD2 -0.08 -0.00 -0.05 -0.04 6.97 6.80 1pwuB1 HIS 690 HE1 0.03 -0.16 -0.30 -0.04 7.75 7.28 1pwuB1 ALA 691 H -0.63 0.36 -0.47 -0.55 8.40 7.12 1pwuB1 ALA 691 HA -1.01 0.03 0.38 -0.75 4.34 2.99 1pwuB1 ALA 691 HB3 -0.66 0.07 0.03 -0.04 1.41 0.81 1pwuB1 VAL 692 H -0.64 0.59 -0.07 -0.55 8.24 7.57 1pwuB1 VAL 692 HA -0.25 0.04 0.38 -0.75 4.13 3.54 1pwuB1 VAL 692 HB -0.49 0.18 0.18 -0.04 2.12 1.94 1pwuB1 VAL 692 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 1pwuB1 VAL 692 HG23 -0.47 0.02 -0.02 -0.04 0.95 0.43 1pwuB1 ASP 693 H -0.28 0.56 -0.12 -0.55 8.40 8.01 1pwuB1 ASP 693 HA -0.45 -0.03 0.39 -0.75 4.63 3.77 1pwuB1 ASP 693 HB2 -0.82 0.06 0.07 -0.04 2.71 1.98 1pwuB1 ASP 693 HB3 -0.31 0.21 0.11 -0.04 2.70 2.66 1pwuB1 ASP 694 H -0.20 0.43 -0.43 -0.55 8.40 7.65 1pwuB1 ASP 694 HA -0.02 -0.05 0.36 -0.75 4.63 4.17 1pwuB1 ASP 694 HB2 0.10 -0.03 0.08 -0.04 2.71 2.82 1pwuB1 ASP 694 HB3 0.02 0.26 0.18 -0.04 2.70 3.11 1pwuB1 TYR 695 H -0.08 0.54 0.03 -0.55 8.29 8.23 1pwuB1 TYR 695 HA -0.77 0.08 0.44 -0.75 4.56 3.56 1pwuB1 TYR 695 HB2 -0.37 0.06 0.11 -0.04 3.06 2.81 1pwuB1 TYR 695 HB3 -0.27 -0.00 0.10 -0.04 2.98 2.77 1pwuB1 TYR 695 HD2 -0.87 -0.03 -0.04 -0.04 7.15 6.17 1pwuB1 TYR 695 HE2 -0.11 0.00 -0.05 -0.04 6.85 6.65 1pwuB1 ALA 696 H -0.14 0.65 -0.08 -0.55 8.40 8.28 1pwuB1 ALA 696 HA -0.38 0.10 0.45 -0.75 4.34 3.76 1pwuB1 ALA 696 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1pwuB1 GLY 697 H -0.11 0.50 -0.08 -0.55 8.43 8.20 1pwuB1 GLY 697 HA2 -0.02 -0.05 0.41 -0.51 4.01 3.84 1pwuB1 GLY 697 HA3 -0.05 0.00 0.47 -0.51 4.01 3.92 1pwuB1 TYR 698 H -0.02 0.29 -0.49 -0.55 8.29 7.52 1pwuB1 TYR 698 HA -0.06 0.13 0.65 -0.75 4.56 4.54 1pwuB1 TYR 698 HB2 -0.02 -0.06 0.07 -0.04 3.06 3.01 1pwuB1 TYR 698 HB3 -0.26 0.13 0.19 -0.04 2.98 3.00 1pwuB1 TYR 698 HD2 -0.14 0.06 -0.08 -0.04 7.15 6.94 1pwuB1 TYR 698 HE2 0.08 0.02 -0.02 -0.04 6.85 6.88 1pwuB1 LEU 699 H -0.21 0.38 -0.16 -0.55 8.37 7.83 1pwuB1 LEU 699 HA -0.37 0.01 0.38 -0.75 4.35 3.61 1pwuB1 LEU 699 HB2 -0.47 0.12 0.15 -0.04 1.64 1.39 1pwuB1 LEU 699 HB3 -0.43 -0.04 0.05 -0.04 1.64 1.18 1pwuB1 LEU 699 HG -1.01 0.19 0.07 -0.04 1.64 0.85 1pwuB1 LEU 699 HD13 -0.90 -0.02 -0.04 -0.04 0.93 -0.07 1pwuB1 LEU 699 HD23 -0.28 -0.02 0.03 -0.04 0.89 0.58 1pwuB1 LEU 700 H -0.07 0.19 -0.74 -0.55 8.37 7.20 1pwuB1 LEU 700 HA 0.06 0.03 0.43 -0.75 4.35 4.12 1pwuB1 LEU 700 HB2 -0.03 0.14 0.05 -0.04 1.64 1.76 1pwuB1 LEU 700 HB3 -0.02 -0.10 -0.01 -0.04 1.64 1.48 1pwuB1 LEU 700 HG 0.04 0.18 0.07 -0.04 1.64 1.88 1pwuB1 LEU 700 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.84 1pwuB1 LEU 700 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.84 1pwuB1 ASP 701 H -0.14 0.35 -0.26 -0.55 8.40 7.80 1pwuB1 ASP 701 HA -0.10 0.07 0.54 -0.75 4.63 4.38 1pwuB1 ASP 701 HB2 -0.05 -0.10 0.09 -0.04 2.71 2.61 1pwuB1 ASP 701 HB3 -0.05 0.11 -0.02 -0.04 2.70 2.70 1pwuB1 LYS 702 H -0.25 0.18 0.04 -0.55 8.42 7.83 1pwuB1 LYS 702 HA -0.80 0.21 0.38 -0.75 4.32 3.35 1pwuB1 LYS 702 HB2 -0.11 -0.05 -0.03 -0.04 1.87 1.64 1pwuB1 LYS 702 HB3 -0.22 0.02 0.07 -0.04 1.79 1.63 1pwuB1 LYS 702 HG2 -0.18 -0.06 0.09 -0.04 1.46 1.27 1pwuB1 LYS 702 HG3 -0.11 -0.02 0.03 -0.04 1.46 1.33 1pwuB1 LYS 702 HD2 -0.53 -0.01 -0.01 -0.04 1.69 1.10 1pwuB1 LYS 702 HD3 -0.64 0.17 0.04 -0.04 1.68 1.21 1pwuB1 LYS 702 HE2 -0.18 0.00 0.04 -0.04 2.99 2.81 1pwuB1 LYS 702 HE3 -0.14 0.05 0.03 -0.04 2.99 2.88 1pwuB1 ASN 703 H -0.08 -0.03 -0.58 -0.55 8.53 7.29 1pwuB1 ASN 703 HA -0.00 0.07 0.40 -0.75 4.76 4.47 1pwuB1 ASN 703 HB2 -0.03 -0.00 -0.02 -0.04 2.88 2.79 1pwuB1 ASN 703 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 1pwuB1 ASN 703 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.97 1pwuB1 ASN 703 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1pwuB1 GLN 704 H -0.05 0.88 -0.17 -0.55 8.47 8.59 1pwuB1 GLN 704 HA 0.02 0.07 0.73 -0.75 4.36 4.43 1pwuB1 GLN 704 HB2 -0.00 -0.03 -0.22 -0.04 2.15 1.86 1pwuB1 GLN 704 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 1pwuB1 GLN 704 HG2 0.01 -0.03 -0.20 -0.04 2.40 2.14 1pwuB1 GLN 704 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1pwuB1 GLN 704 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1pwuB1 GLN 704 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1pwuB1 SER 705 H 0.05 0.13 0.05 -0.55 8.46 8.15 1pwuB1 SER 705 HA 0.11 0.27 0.95 -0.75 4.49 5.06 1pwuB1 SER 705 HB2 0.07 -0.05 0.17 -0.04 3.95 4.11 1pwuB1 SER 705 HB3 0.12 -0.01 0.02 -0.04 3.93 4.01 1pwuB1 ASP 706 H 0.03 0.42 0.03 -0.55 8.40 8.34 1pwuB1 ASP 706 HA 0.01 0.14 0.82 -0.75 4.63 4.85 1pwuB1 ASP 706 HB2 0.00 -0.02 -0.05 -0.04 2.71 2.60 1pwuB1 ASP 706 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 1pwuB1 LEU 707 H -0.01 0.11 0.11 -0.55 8.37 8.03 1pwuB1 LEU 707 HA -0.07 0.30 0.76 -0.75 4.35 4.60 1pwuB1 LEU 707 HB2 -0.06 -0.04 0.07 -0.04 1.64 1.57 1pwuB1 LEU 707 HB3 -0.15 -0.11 0.01 -0.04 1.64 1.34 1pwuB1 LEU 707 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 1pwuB1 LEU 707 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1pwuB1 LEU 707 HD23 -0.03 0.05 -0.19 -0.04 0.89 0.68 1pwuB1 VAL 708 H -0.15 0.43 0.26 -0.55 8.24 8.23 1pwuB1 VAL 708 HA -0.00 0.12 0.38 -0.75 4.13 3.88 1pwuB1 VAL 708 HB -0.07 0.09 0.07 -0.04 2.12 2.17 1pwuB1 VAL 708 HG13 -0.31 -0.00 -0.08 -0.04 0.97 0.53 1pwuB1 VAL 708 HG23 0.11 0.01 0.02 -0.04 0.95 1.05 1pwuB1 THR 709 H -0.26 0.04 -0.52 -0.55 8.28 7.00 1pwuB1 THR 709 HA -0.52 0.15 0.50 -0.75 4.39 3.77 1pwuB1 THR 709 HB -0.17 -0.07 -0.08 -0.04 4.32 3.96 1pwuB1 THR 709 HG23 -0.94 0.02 -0.08 -0.04 1.22 0.17 1pwuB1 ASN 710 H -0.03 0.66 -0.38 -0.55 8.53 8.22 1pwuB1 ASN 710 HA 0.04 0.13 0.71 -0.75 4.76 4.89 1pwuB1 ASN 710 HB2 0.01 0.18 0.07 -0.04 2.88 3.10 1pwuB1 ASN 710 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 1pwuB1 ASN 710 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 1pwuB1 ASN 710 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 1pwuB1 SER 711 H 0.07 0.24 -0.28 -0.55 8.46 7.94 1pwuB1 SER 711 HA 0.07 0.08 0.43 -0.75 4.49 4.32 1pwuB1 SER 711 HB2 0.13 -0.03 0.11 -0.04 3.95 4.12 1pwuB1 SER 711 HB3 0.12 0.14 0.16 -0.04 3.93 4.31 1pwuB1 LYS 712 H 0.06 0.21 0.21 -0.55 8.42 8.34 1pwuB1 LYS 712 HA 0.06 0.11 0.38 -0.75 4.32 4.11 1pwuB1 LYS 712 HB2 0.04 0.03 -0.01 -0.04 1.87 1.89 1pwuB1 LYS 712 HB3 0.04 0.06 0.10 -0.04 1.79 1.94 1pwuB1 LYS 712 HG2 0.03 0.06 0.07 -0.04 1.46 1.58 1pwuB1 LYS 712 HG3 0.04 0.08 0.15 -0.04 1.46 1.68 1pwuB1 LYS 712 HD2 0.06 -0.33 0.26 -0.04 1.69 1.64 1pwuB1 LYS 712 HD3 0.04 0.06 0.08 -0.04 1.68 1.82 1pwuB1 LYS 712 HE2 0.02 0.06 0.05 -0.04 2.99 3.08 1pwuB1 LYS 712 HE3 0.03 0.05 0.08 -0.04 2.99 3.12 1pwuB1 LYS 713 H 0.11 0.08 -0.24 -0.55 8.42 7.81 1pwuB1 LYS 713 HA 0.08 0.09 0.33 -0.75 4.32 4.07 1pwuB1 LYS 713 HB2 0.13 0.03 0.07 -0.04 1.87 2.06 1pwuB1 LYS 713 HB3 0.25 -0.02 0.03 -0.04 1.79 2.01 1pwuB1 LYS 713 HG2 0.37 0.01 -0.20 -0.04 1.46 1.60 1pwuB1 LYS 713 HG3 0.16 -0.01 0.01 -0.04 1.46 1.58 1pwuB1 LYS 713 HD2 0.17 0.02 -0.02 -0.04 1.69 1.82 1pwuB1 LYS 713 HD3 0.16 0.03 -0.03 -0.04 1.68 1.81 1pwuB1 LYS 713 HE2 0.08 -0.00 -0.00 -0.04 2.99 3.03 1pwuB1 LYS 713 HE3 0.08 -0.04 0.01 -0.04 2.99 3.00 1pwuB1 PHE 714 H 0.22 0.20 -0.31 -0.55 8.34 7.90 1pwuB1 PHE 714 HA -0.26 0.04 0.50 -0.75 4.62 4.15 1pwuB1 PHE 714 HB2 -0.47 0.03 0.07 -0.04 3.15 2.75 1pwuB1 PHE 714 HB3 -0.13 0.15 0.02 -0.04 3.06 3.06 1pwuB1 PHE 714 HD2 -1.01 0.12 -0.06 -0.04 7.28 6.29 1pwuB1 PHE 714 HE2 -0.07 -0.04 -0.01 -0.04 7.38 7.22 1pwuB1 PHE 714 HZ 0.30 0.01 -0.05 -0.04 7.32 7.54 1pwuB1 ILE 715 H 0.10 0.62 -0.11 -0.55 8.25 8.32 1pwuB1 ILE 715 HA 0.06 -0.02 0.34 -0.75 4.18 3.81 1pwuB1 ILE 715 HB 0.04 0.10 0.08 -0.04 1.89 2.08 1pwuB1 ILE 715 HG12 0.10 -0.04 -0.02 -0.04 1.49 1.49 1pwuB1 ILE 715 HG13 0.10 0.34 -0.26 -0.04 1.21 1.35 1pwuB1 ILE 715 HG23 0.06 -0.02 -0.03 -0.04 0.93 0.91 1pwuB1 ILE 715 HD13 0.05 0.02 -0.08 -0.04 0.88 0.83 1pwuB1 ASP 716 H -0.02 0.42 -0.48 -0.55 8.40 7.77 1pwuB1 ASP 716 HA -0.05 0.05 0.48 -0.75 4.63 4.36 1pwuB1 ASP 716 HB2 -0.01 0.16 0.11 -0.04 2.71 2.92 1pwuB1 ASP 716 HB3 -0.03 -0.03 -0.03 -0.04 2.70 2.58 1pwuB1 ILE 717 H -0.14 0.35 -0.01 -0.55 8.25 7.90 1pwuB1 ILE 717 HA -0.08 -0.00 0.35 -0.75 4.18 3.69 1pwuB1 ILE 717 HB -0.67 0.11 0.17 -0.04 1.89 1.46 1pwuB1 ILE 717 HG12 -0.05 0.35 0.24 -0.04 1.49 1.99 1pwuB1 ILE 717 HG13 -0.07 -0.07 -0.01 -0.04 1.21 1.01 1pwuB1 ILE 717 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 1pwuB1 ILE 717 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.87 1pwuB1 PHE 718 H -0.36 0.74 -0.25 -0.55 8.34 7.92 1pwuB1 PHE 718 HA -0.54 -0.04 0.37 -0.75 4.62 3.65 1pwuB1 PHE 718 HB2 -0.55 -0.04 0.04 -0.04 3.15 2.57 1pwuB1 PHE 718 HB3 -0.28 0.19 0.12 -0.04 3.06 3.05 1pwuB1 PHE 718 HD2 -0.45 0.02 -0.01 -0.04 7.28 6.79 1pwuB1 PHE 718 HE2 -0.15 0.11 -0.07 -0.04 7.38 7.23 1pwuB1 PHE 718 HZ -0.05 0.20 -0.31 -0.04 7.32 7.11 1pwuB1 LYS 719 H -0.14 0.56 -0.03 -0.55 8.42 8.26 1pwuB1 LYS 719 HA -0.43 -0.01 0.38 -0.75 4.32 3.51 1pwuB1 LYS 719 HB2 -0.11 0.08 0.26 -0.04 1.87 2.07 1pwuB1 LYS 719 HB3 -0.13 -0.03 0.03 -0.04 1.79 1.63 1pwuB1 LYS 719 HG2 -0.13 -0.02 0.09 -0.04 1.46 1.35 1pwuB1 LYS 719 HG3 -0.08 -0.00 0.09 -0.04 1.46 1.43 1pwuB1 LYS 719 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1pwuB1 LYS 719 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1pwuB1 LYS 719 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1pwuB1 LYS 719 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1pwuB1 GLU 720 H -0.21 0.26 -0.78 -0.55 8.60 7.33 1pwuB1 GLU 720 HA -0.14 0.17 0.95 -0.75 4.29 4.52 1pwuB1 GLU 720 HB2 -0.08 -0.03 -0.02 -0.04 2.09 1.92 1pwuB1 GLU 720 HB3 -0.09 0.07 0.13 -0.04 1.99 2.06 1pwuB1 GLU 720 HG2 -0.05 -0.00 -0.22 -0.04 2.34 2.03 1pwuB1 GLU 720 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.28 1pwuB1 GLU 721 H -0.20 0.57 0.27 -0.55 8.60 8.69 1pwuB1 GLU 721 HA -0.09 0.26 0.99 -0.75 4.29 4.70 1pwuB1 GLU 721 HB2 0.06 -0.00 0.07 -0.04 2.09 2.19 1pwuB1 GLU 721 HB3 0.14 -0.01 0.18 -0.04 1.99 2.27 1pwuB1 GLU 721 HG2 0.02 0.15 0.02 -0.04 2.34 2.50 1pwuB1 GLU 721 HG3 -0.01 0.00 -0.09 -0.04 2.34 2.20 1pwuB1 GLY 722 H -0.56 0.68 0.07 -0.55 8.43 8.08 1pwuB1 GLY 722 HA2 -1.25 -0.07 0.30 -0.51 4.01 2.48 1pwuB1 GLY 722 HA3 -0.88 0.13 0.27 -0.51 4.01 3.02 1pwuB1 SER 723 H -0.22 0.17 -0.36 -0.55 8.46 7.49 1pwuB1 SER 723 HA -0.02 0.15 0.67 -0.75 4.49 4.53 1pwuB1 SER 723 HB2 -0.08 0.04 -0.01 -0.04 3.95 3.86 1pwuB1 SER 723 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.97 1pwuB1 ASN 724 H 0.01 0.69 -0.24 -0.55 8.53 8.44 1pwuB1 ASN 724 HA 0.05 0.14 0.66 -0.75 4.76 4.85 1pwuB1 ASN 724 HB2 0.13 0.07 0.14 -0.04 2.88 3.18 1pwuB1 ASN 724 HB3 0.09 0.03 0.09 -0.04 2.79 2.95 1pwuB1 ASN 724 HD21 0.00 -0.08 0.09 -0.04 7.03 7.00 1pwuB1 ASN 724 HD22 0.03 0.08 0.18 -0.04 7.74 7.99 1pwuB1 LEU 725 H 0.25 0.12 -0.30 -0.55 8.37 7.90 1pwuB1 LEU 725 HA 0.12 0.25 0.90 -0.75 4.35 4.86 1pwuB1 LEU 725 HB2 0.30 0.03 0.13 -0.04 1.64 2.05 1pwuB1 LEU 725 HB3 0.12 -0.09 0.12 -0.04 1.64 1.75 1pwuB1 LEU 725 HG 0.31 0.03 -0.21 -0.04 1.64 1.73 1pwuB1 LEU 725 HD13 -0.17 -0.00 -0.01 -0.04 0.93 0.70 1pwuB1 LEU 725 HD23 0.09 0.04 -0.12 -0.04 0.89 0.87 1pwuB1 THR 726 H 0.17 0.05 0.09 -0.55 8.28 8.04 1pwuB1 THR 726 HA 0.11 0.20 0.57 -0.75 4.39 4.51 1pwuB1 THR 726 HB 0.13 0.01 0.13 -0.04 4.32 4.56 1pwuB1 THR 726 HG23 0.11 0.03 0.03 -0.04 1.22 1.36 1pwuB1 SER 727 H 0.11 0.16 0.15 -0.55 8.46 8.34 1pwuB1 SER 727 HA 0.09 0.18 0.35 -0.75 4.49 4.37 1pwuB1 SER 727 HB2 0.08 0.05 0.14 -0.04 3.95 4.18 1pwuB1 SER 727 HB3 0.12 -0.07 0.14 -0.04 3.93 4.07 1pwuB1 TYR 728 H 0.24 0.10 -0.06 -0.55 8.29 8.02 1pwuB1 TYR 728 HA 0.09 0.12 0.32 -0.75 4.56 4.34 1pwuB1 TYR 728 HB2 0.05 0.05 0.10 -0.04 3.06 3.22 1pwuB1 TYR 728 HB3 0.08 -0.01 0.01 -0.04 2.98 3.02 1pwuB1 TYR 728 HD2 0.09 0.02 -0.07 -0.04 7.15 7.15 1pwuB1 TYR 728 HE2 0.15 0.02 -0.02 -0.04 6.85 6.97 1pwuB1 GLY 729 H 0.22 0.04 -0.56 -0.55 8.43 7.59 1pwuB1 GLY 729 HA2 0.20 0.01 0.14 -0.51 4.01 3.85 1pwuB1 GLY 729 HA3 0.31 0.02 0.24 -0.51 4.01 4.07 1pwuB1 ARG 730 H 0.13 0.45 -0.47 -0.55 8.46 8.02 1pwuB1 ARG 730 HA 0.21 0.10 0.36 -0.75 4.34 4.26 1pwuB1 ARG 730 HB2 0.07 0.22 0.08 -0.04 1.90 2.23 1pwuB1 ARG 730 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 1pwuB1 ARG 730 HG2 -0.01 -0.03 -0.29 -0.04 1.67 1.30 1pwuB1 ARG 730 HG3 0.09 0.07 0.02 -0.04 1.67 1.81 1pwuB1 ARG 730 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1pwuB1 ARG 730 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 1pwuB1 THR 731 H -0.05 0.41 -0.49 -0.55 8.28 7.59 1pwuB1 THR 731 HA 0.01 0.07 0.40 -0.75 4.39 4.12 1pwuB1 THR 731 HB -0.22 -0.13 0.08 -0.04 4.32 4.02 1pwuB1 THR 731 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.09 1pwuB1 ASN 732 H 0.02 0.29 -0.02 -0.55 8.53 8.27 1pwuB1 ASN 732 HA 0.01 0.20 0.28 -0.75 4.76 4.50 1pwuB1 ASN 732 HB2 -0.07 -0.15 0.21 -0.04 2.88 2.83 1pwuB1 ASN 732 HB3 0.02 0.38 0.13 -0.04 2.79 3.28 1pwuB1 ASN 732 HD21 0.04 0.01 -0.08 -0.04 7.03 6.95 1pwuB1 ASN 732 HD22 0.03 0.18 -0.14 -0.04 7.74 7.77 1pwuB1 GLU 733 H -0.49 0.24 0.14 -0.55 8.60 7.94 1pwuB1 GLU 733 HA -0.66 0.11 0.42 -0.75 4.29 3.41 1pwuB1 GLU 733 HB2 0.14 0.05 -0.00 -0.04 2.09 2.24 1pwuB1 GLU 733 HB3 -0.07 0.06 0.09 -0.04 1.99 2.03 1pwuB1 GLU 733 HG2 -0.09 -0.19 0.15 -0.04 2.34 2.18 1pwuB1 GLU 733 HG3 0.01 0.19 0.07 -0.04 2.34 2.57 1pwuB1 ALA 734 H -0.05 0.14 -0.09 -0.55 8.40 7.85 1pwuB1 ALA 734 HA -0.05 0.05 0.38 -0.75 4.34 3.97 1pwuB1 ALA 734 HB3 0.11 0.03 0.03 -0.04 1.41 1.53 1pwuB1 GLU 735 H 0.06 0.08 -0.25 -0.55 8.60 7.94 1pwuB1 GLU 735 HA 0.18 0.04 0.39 -0.75 4.29 4.14 1pwuB1 GLU 735 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.12 1pwuB1 GLU 735 HB3 -0.08 0.05 -0.01 -0.04 1.99 1.91 1pwuB1 GLU 735 HG2 0.05 -0.06 -0.03 -0.04 2.34 2.26 1pwuB1 GLU 735 HG3 -0.17 0.09 -0.01 -0.04 2.34 2.21 1pwuB1 PHE 736 H 0.14 0.71 -0.04 -0.55 8.34 8.60 1pwuB1 PHE 736 HA 0.13 -0.05 0.52 -0.75 4.62 4.47 1pwuB1 PHE 736 HB2 0.11 0.26 0.16 -0.04 3.15 3.64 1pwuB1 PHE 736 HB3 0.02 -0.04 0.18 -0.04 3.06 3.19 1pwuB1 PHE 736 HD2 0.22 -0.01 -0.07 -0.04 7.28 7.39 1pwuB1 PHE 736 HE2 0.10 -0.07 -0.12 -0.04 7.38 7.24 1pwuB1 PHE 736 HZ 0.09 0.02 -0.15 -0.04 7.32 7.24 1pwuB1 PHE 737 H 0.29 0.67 -0.12 -0.55 8.34 8.62 1pwuB1 PHE 737 HA -0.07 -0.01 0.37 -0.75 4.62 4.16 1pwuB1 PHE 737 HB2 -0.24 0.03 0.10 -0.04 3.15 3.00 1pwuB1 PHE 737 HB3 -0.19 0.13 0.18 -0.04 3.06 3.14 1pwuB1 PHE 737 HD2 -0.44 0.01 -0.21 -0.04 7.28 6.61 1pwuB1 PHE 737 HE2 -0.05 0.08 -0.08 -0.04 7.38 7.28 1pwuB1 PHE 737 HZ -0.07 0.04 -0.10 -0.04 7.32 7.15 1pwuB1 ALA 738 H -0.01 0.58 -0.06 -0.55 8.40 8.36 1pwuB1 ALA 738 HA -0.17 -0.02 0.35 -0.75 4.34 3.75 1pwuB1 ALA 738 HB3 -0.79 0.06 0.08 -0.04 1.41 0.72 1pwuB1 GLU 739 H 0.04 0.67 -0.17 -0.55 8.60 8.59 1pwuB1 GLU 739 HA 0.23 -0.02 0.43 -0.75 4.29 4.18 1pwuB1 GLU 739 HB2 0.25 0.22 0.15 -0.04 2.09 2.67 1pwuB1 GLU 739 HB3 0.08 0.07 0.16 -0.04 1.99 2.26 1pwuB1 GLU 739 HG2 0.23 -0.16 0.01 -0.04 2.34 2.38 1pwuB1 GLU 739 HG3 0.15 -0.03 -0.00 -0.04 2.34 2.41 1pwuB1 ALA 740 H -0.22 0.78 -0.03 -0.55 8.40 8.39 1pwuB1 ALA 740 HA -0.12 -0.04 0.39 -0.75 4.34 3.81 1pwuB1 ALA 740 HB3 -0.39 0.02 0.08 -0.04 1.41 1.08 1pwuB1 PHE 741 H -0.10 0.69 -0.16 -0.55 8.34 8.21 1pwuB1 PHE 741 HA -0.13 -0.01 0.32 -0.75 4.62 4.04 1pwuB1 PHE 741 HB2 -0.46 -0.01 0.07 -0.04 3.15 2.71 1pwuB1 PHE 741 HB3 -0.17 0.14 0.16 -0.04 3.06 3.14 1pwuB1 PHE 741 HD2 -0.04 0.02 -0.19 -0.04 7.28 7.03 1pwuB1 PHE 741 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.27 1pwuB1 PHE 741 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.11 1pwuB1 ARG 742 H 0.16 0.55 -0.21 -0.55 8.46 8.41 1pwuB1 ARG 742 HA 0.18 0.03 0.26 -0.75 4.34 4.06 1pwuB1 ARG 742 HB2 0.22 0.10 0.09 -0.04 1.90 2.27 1pwuB1 ARG 742 HB3 0.15 0.05 0.15 -0.04 1.80 2.11 1pwuB1 ARG 742 HG2 0.17 -0.03 -0.05 -0.04 1.67 1.71 1pwuB1 ARG 742 HG3 0.22 0.03 0.02 -0.04 1.67 1.90 1pwuB1 ARG 742 HD2 0.10 -0.02 -0.23 -0.04 3.22 3.03 1pwuB1 ARG 742 HD3 0.12 -0.18 0.01 -0.04 3.22 3.12 1pwuB1 LEU 743 H 0.02 0.62 -0.02 -0.55 8.37 8.45 1pwuB1 LEU 743 HA 0.01 -0.09 0.39 -0.75 4.35 3.91 1pwuB1 LEU 743 HB2 -0.01 0.14 0.15 -0.04 1.64 1.87 1pwuB1 LEU 743 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 1pwuB1 LEU 743 HG 0.06 0.07 0.08 -0.04 1.64 1.81 1pwuB1 LEU 743 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1pwuB1 LEU 743 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 1pwuB1 MET 744 H -0.16 0.60 -0.26 -0.55 8.47 8.10 1pwuB1 MET 744 HA -0.20 -0.05 0.41 -0.75 4.52 3.93 1pwuB1 MET 744 HB2 -0.52 0.14 0.11 -0.04 2.15 1.84 1pwuB1 MET 744 HB3 -0.73 -0.06 0.07 -0.04 2.03 1.28 1pwuB1 MET 744 HG2 -0.15 -0.06 0.05 -0.04 2.63 2.43 1pwuB1 MET 744 HG3 -0.16 0.16 0.02 -0.04 2.56 2.54 1pwuB1 MET 744 HE3 -0.89 0.00 0.01 -0.04 2.10 1.18 1pwuB1 HIS 745 H -0.16 0.33 -0.72 -0.55 8.41 7.32 1pwuB1 HIS 745 HA -0.18 0.17 0.87 -0.75 4.63 4.74 1pwuB1 HIS 745 HB2 -0.26 -0.04 0.06 -0.04 3.26 2.98 1pwuB1 HIS 745 HB3 -0.16 0.08 0.20 -0.04 3.20 3.28 1pwuB1 HIS 745 HD2 -0.21 0.24 0.16 -0.04 6.97 7.12 1pwuB1 HIS 745 HE1 -0.69 -0.11 -0.05 -0.04 7.75 6.85 1pwuB1 SER 746 H -0.05 0.31 -0.17 -0.55 8.46 8.00 1pwuB1 SER 746 HA 0.06 -0.04 0.47 -0.75 4.49 4.22 1pwuB1 SER 746 HB2 0.04 -0.03 0.12 -0.04 3.95 4.03 1pwuB1 SER 746 HB3 0.00 0.23 0.15 -0.04 3.93 4.28 1pwuB1 THR 747 H 0.07 -0.00 0.15 -0.55 8.28 7.95 1pwuB1 THR 747 HA 0.11 0.21 0.41 -0.75 4.39 4.37 1pwuB1 THR 747 HB 0.07 -0.14 0.12 -0.04 4.32 4.33 1pwuB1 THR 747 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.12 1pwuB1 ASP 748 H 0.08 -0.04 -0.12 -0.55 8.40 7.78 1pwuB1 ASP 748 HA 0.10 0.07 0.52 -0.75 4.63 4.57 1pwuB1 ASP 748 HB2 0.06 0.04 0.09 -0.04 2.71 2.85 1pwuB1 ASP 748 HB3 0.06 0.00 0.13 -0.04 2.70 2.85 1pwuB1 HIS 749 H 0.22 0.18 0.21 -0.55 8.41 8.48 1pwuB1 HIS 749 HA 0.00 0.25 0.49 -0.75 4.63 4.62 1pwuB1 HIS 749 HB2 0.01 -0.04 0.15 -0.04 3.26 3.33 1pwuB1 HIS 749 HB3 0.00 -0.01 0.03 -0.04 3.20 3.19 1pwuB1 HIS 749 HD2 0.00 -0.04 0.02 -0.04 6.97 6.91 1pwuB1 HIS 749 HE1 0.01 0.06 0.01 -0.04 7.75 7.79 1pwuB1 ALA 750 H 0.09 0.08 -0.10 -0.55 8.40 7.92 1pwuB1 ALA 750 HA 0.04 0.10 0.39 -0.75 4.34 4.12 1pwuB1 ALA 750 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 1pwuB1 GLU 751 H 0.04 0.13 -0.48 -0.55 8.60 7.74 1pwuB1 GLU 751 HA 0.03 0.03 0.36 -0.75 4.29 3.95 1pwuB1 GLU 751 HB2 0.02 0.29 0.09 -0.04 2.09 2.45 1pwuB1 GLU 751 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1pwuB1 GLU 751 HG2 0.04 -0.11 -0.00 -0.04 2.34 2.22 1pwuB1 GLU 751 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 1pwuB1 ARG 752 H -0.02 0.24 -0.29 -0.55 8.46 7.85 1pwuB1 ARG 752 HA -0.02 0.09 0.40 -0.75 4.34 4.06 1pwuB1 ARG 752 HB2 -0.06 0.04 0.16 -0.04 1.90 1.99 1pwuB1 ARG 752 HB3 -0.03 -0.02 0.08 -0.04 1.80 1.78 1pwuB1 ARG 752 HG2 -0.21 0.25 -0.02 -0.04 1.67 1.65 1pwuB1 ARG 752 HG3 -0.13 -0.01 0.06 -0.04 1.67 1.56 1pwuB1 ARG 752 HD2 -0.46 -0.16 0.12 -0.04 3.22 2.67 1pwuB1 ARG 752 HD3 -0.36 -0.05 0.04 -0.04 3.22 2.82 1pwuB1 LEU 753 H 0.00 0.38 -0.10 -0.55 8.37 8.10 1pwuB1 LEU 753 HA -0.05 0.02 0.36 -0.75 4.35 3.92 1pwuB1 LEU 753 HB2 0.01 0.12 0.17 -0.04 1.64 1.89 1pwuB1 LEU 753 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1pwuB1 LEU 753 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1pwuB1 LEU 753 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1pwuB1 LEU 753 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.82 1pwuB1 LYS 754 H 0.01 0.37 -0.30 -0.55 8.42 7.95 1pwuB1 LYS 754 HA 0.00 0.03 0.39 -0.75 4.32 3.98 1pwuB1 LYS 754 HB2 0.03 0.09 0.12 -0.04 1.87 2.07 1pwuB1 LYS 754 HB3 0.03 0.02 -0.04 -0.04 1.79 1.76 1pwuB1 LYS 754 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 1pwuB1 LYS 754 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1pwuB1 LYS 754 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 1pwuB1 LYS 754 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 1pwuB1 LYS 754 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 1pwuB1 LYS 754 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 1pwuB1 VAL 755 H 0.04 0.44 -0.21 -0.55 8.24 7.96 1pwuB1 VAL 755 HA 0.07 0.02 0.32 -0.75 4.13 3.80 1pwuB1 VAL 755 HB 0.20 0.15 0.10 -0.04 2.12 2.53 1pwuB1 VAL 755 HG13 0.14 -0.02 -0.06 -0.04 0.97 0.99 1pwuB1 VAL 755 HG23 0.02 0.07 0.03 -0.04 0.95 1.04 1pwuB1 GLN 756 H -0.05 0.45 -0.20 -0.55 8.47 8.12 1pwuB1 GLN 756 HA -0.55 -0.01 0.31 -0.75 4.36 3.35 1pwuB1 GLN 756 HB2 -0.83 0.04 0.07 -0.04 2.15 1.38 1pwuB1 GLN 756 HB3 -0.31 0.09 0.11 -0.04 2.02 1.87 1pwuB1 GLN 756 HG2 -0.39 0.01 -0.17 -0.04 2.40 1.80 1pwuB1 GLN 756 HG3 -1.09 -0.04 0.02 -0.04 2.39 1.23 1pwuB1 GLN 756 HE21 -0.16 -0.01 -0.03 -0.04 6.97 6.74 1pwuB1 GLN 756 HE22 -0.26 -0.01 -0.03 -0.04 7.69 7.34 1pwuB1 LYS 757 H -0.09 0.52 -0.11 -0.55 8.42 8.19 1pwuB1 LYS 757 HA -0.07 0.11 0.72 -0.75 4.32 4.32 1pwuB1 LYS 757 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 1pwuB1 LYS 757 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.68 1pwuB1 LYS 757 HG2 -0.03 0.24 0.17 -0.04 1.46 1.80 1pwuB1 LYS 757 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1pwuB1 LYS 757 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.57 1pwuB1 LYS 757 HD3 -0.02 -0.08 -0.14 -0.04 1.68 1.40 1pwuB1 LYS 757 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1pwuB1 LYS 757 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1pwuB1 ASN 758 H 0.00 0.36 -0.24 -0.55 8.53 8.10 1pwuB1 ASN 758 HA 0.02 0.15 0.97 -0.75 4.76 5.15 1pwuB1 ASN 758 HB2 0.05 0.09 0.06 -0.04 2.88 3.04 1pwuB1 ASN 758 HB3 0.05 0.04 0.11 -0.04 2.79 2.95 1pwuB1 ASN 758 HD21 0.02 -0.12 0.01 -0.04 7.03 6.90 1pwuB1 ASN 758 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 1pwuB1 ALA 759 H 0.05 0.55 -0.10 -0.55 8.40 8.36 1pwuB1 ALA 759 HA 0.10 0.12 0.69 -0.75 4.34 4.49 1pwuB1 ALA 759 HB3 0.21 -0.01 0.06 -0.04 1.41 1.62 1pwuB1 PRO 760 HA 0.04 0.12 0.46 -0.51 4.44 4.55 1pwuB1 PRO 760 HB2 0.04 -0.06 0.03 -0.04 2.28 2.25 1pwuB1 PRO 760 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1pwuB1 PRO 760 HG2 0.00 0.03 0.00 -0.04 2.03 2.02 1pwuB1 PRO 760 HG3 -0.03 0.33 0.08 -0.04 2.03 2.38 1pwuB1 PRO 760 HD2 0.04 0.05 0.00 -0.04 3.68 3.73 1pwuB1 PRO 760 HD3 0.03 0.17 -0.54 -0.04 3.65 3.27 1pwuB1 LYS 761 H 0.09 0.18 -0.12 -0.55 8.42 8.02 1pwuB1 LYS 761 HA 0.13 0.09 0.40 -0.75 4.32 4.19 1pwuB1 LYS 761 HB2 0.09 -0.02 0.04 -0.04 1.87 1.95 1pwuB1 LYS 761 HB3 0.09 0.01 0.03 -0.04 1.79 1.88 1pwuB1 LYS 761 HG2 0.05 -0.00 0.05 -0.04 1.46 1.52 1pwuB1 LYS 761 HG3 0.03 0.06 0.02 -0.04 1.46 1.53 1pwuB1 LYS 761 HD2 0.06 -0.00 0.01 -0.04 1.69 1.71 1pwuB1 LYS 761 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1pwuB1 LYS 761 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1pwuB1 LYS 761 HE3 0.02 0.03 -0.02 -0.04 2.99 2.99 1pwuB1 THR 762 H 0.19 0.15 -0.26 -0.55 8.28 7.81 1pwuB1 THR 762 HA 0.31 0.01 0.37 -0.75 4.39 4.32 1pwuB1 THR 762 HB 0.19 0.17 0.13 -0.04 4.32 4.77 1pwuB1 THR 762 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 1pwuB1 PHE 763 H 0.27 0.69 0.03 -0.55 8.34 8.77 1pwuB1 PHE 763 HA 0.00 -0.02 0.28 -0.75 4.62 4.13 1pwuB1 PHE 763 HB2 0.01 0.17 -0.05 -0.04 3.15 3.25 1pwuB1 PHE 763 HB3 0.03 0.09 0.09 -0.04 3.06 3.23 1pwuB1 PHE 763 HD2 -0.02 -0.00 -0.23 -0.04 7.28 6.99 1pwuB1 PHE 763 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.28 1pwuB1 PHE 763 HZ -0.07 0.01 -0.02 -0.04 7.32 7.19 1pwuB1 GLN 764 H 0.30 0.49 -0.41 -0.55 8.47 8.30 1pwuB1 GLN 764 HA 0.18 -0.01 0.42 -0.75 4.36 4.20 1pwuB1 GLN 764 HB2 0.19 0.26 0.18 -0.04 2.15 2.74 1pwuB1 GLN 764 HB3 0.16 -0.02 -0.02 -0.04 2.02 2.10 1pwuB1 GLN 764 HG2 0.19 -0.02 0.02 -0.04 2.40 2.55 1pwuB1 GLN 764 HG3 0.11 -0.01 0.00 -0.04 2.39 2.45 1pwuB1 GLN 764 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.96 1pwuB1 GLN 764 HE22 0.13 0.01 -0.02 -0.04 7.69 7.77 1pwuB1 PHE 765 H 0.34 0.60 0.07 -0.55 8.34 8.79 1pwuB1 PHE 765 HA 0.12 -0.02 0.38 -0.75 4.62 4.34 1pwuB1 PHE 765 HB2 0.23 0.05 0.14 -0.04 3.15 3.53 1pwuB1 PHE 765 HB3 0.28 0.04 0.21 -0.04 3.06 3.55 1pwuB1 PHE 765 HD2 0.25 0.03 -0.21 -0.04 7.28 7.31 1pwuB1 PHE 765 HE2 0.10 -0.06 -0.10 -0.04 7.38 7.27 1pwuB1 PHE 765 HZ -0.02 0.11 -0.03 -0.04 7.32 7.34 1pwuB1 ILE 766 H 0.26 0.74 -0.16 -0.55 8.25 8.54 1pwuB1 ILE 766 HA 0.16 -0.04 0.39 -0.75 4.18 3.93 1pwuB1 ILE 766 HB -0.12 0.20 0.08 -0.04 1.89 2.01 1pwuB1 ILE 766 HG12 -0.59 -0.05 -0.03 -0.04 1.49 0.78 1pwuB1 ILE 766 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.16 1pwuB1 ILE 766 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1pwuB1 ILE 766 HD13 -0.22 -0.00 -0.19 -0.04 0.88 0.42 1pwuB1 ASN 767 H -0.10 0.65 0.02 -0.55 8.53 8.55 1pwuB1 ASN 767 HA -0.04 -0.06 0.40 -0.75 4.76 4.31 1pwuB1 ASN 767 HB2 -0.06 0.16 0.20 -0.04 2.88 3.14 1pwuB1 ASN 767 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.68 1pwuB1 ASN 767 HD21 -0.18 0.02 0.02 -0.04 7.03 6.86 1pwuB1 ASN 767 HD22 -0.06 -0.06 0.06 -0.04 7.74 7.64 1pwuB1 ASP 768 H -0.03 0.57 -0.44 -0.55 8.40 7.96 1pwuB1 ASP 768 HA -0.02 -0.00 0.43 -0.75 4.63 4.29 1pwuB1 ASP 768 HB2 -0.20 0.25 0.21 -0.04 2.71 2.93 1pwuB1 ASP 768 HB3 -0.15 -0.07 -0.02 -0.04 2.70 2.41 1pwuB1 GLN 769 H -0.08 0.53 -0.06 -0.55 8.47 8.31 1pwuB1 GLN 769 HA 0.10 0.03 0.46 -0.75 4.36 4.20 1pwuB1 GLN 769 HB2 0.11 0.09 0.15 -0.04 2.15 2.46 1pwuB1 GLN 769 HB3 0.07 -0.08 0.03 -0.04 2.02 2.00 1pwuB1 GLN 769 HG2 -0.25 0.51 0.23 -0.04 2.40 2.85 1pwuB1 GLN 769 HG3 0.12 -0.14 -0.01 -0.04 2.39 2.32 1pwuB1 GLN 769 HE21 -0.64 -0.04 -0.03 -0.04 6.97 6.22 1pwuB1 GLN 769 HE22 -2.46 0.00 -0.04 -0.04 7.69 5.15 1pwuB1 ILE 770 H 0.06 0.55 -0.01 -0.55 8.25 8.29 1pwuB1 ILE 770 HA 0.08 0.00 0.36 -0.75 4.18 3.87 1pwuB1 ILE 770 HB 0.05 0.11 0.14 -0.04 1.89 2.15 1pwuB1 ILE 770 HG12 0.22 -0.04 0.00 -0.04 1.49 1.63 1pwuB1 ILE 770 HG13 0.14 0.14 -0.04 -0.04 1.21 1.40 1pwuB1 ILE 770 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.86 1pwuB1 ILE 770 HD13 0.15 -0.01 -0.04 -0.04 0.88 0.94 1pwuB1 LYS 771 H 0.04 0.58 -0.21 -0.55 8.42 8.27 1pwuB1 LYS 771 HA 0.04 -0.03 0.43 -0.75 4.32 4.01 1pwuB1 LYS 771 HB2 0.04 0.14 0.13 -0.04 1.87 2.13 1pwuB1 LYS 771 HB3 0.04 -0.03 0.02 -0.04 1.79 1.77 1pwuB1 LYS 771 HG2 0.03 -0.07 0.02 -0.04 1.46 1.39 1pwuB1 LYS 771 HG3 0.02 0.14 0.08 -0.04 1.46 1.66 1pwuB1 LYS 771 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1pwuB1 LYS 771 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.61 1pwuB1 LYS 771 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 1pwuB1 LYS 771 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1pwuB1 PHE 772 H 0.16 0.43 -0.25 -0.55 8.34 8.12 1pwuB1 PHE 772 HA -0.04 0.02 0.38 -0.75 4.62 4.22 1pwuB1 PHE 772 HB2 -0.08 0.01 0.12 -0.04 3.15 3.16 1pwuB1 PHE 772 HB3 -0.09 0.05 0.23 -0.04 3.06 3.22 1pwuB1 PHE 772 HD2 -0.09 -0.03 0.02 -0.04 7.28 7.14 1pwuB1 PHE 772 HE2 -0.11 0.03 -0.04 -0.04 7.38 7.21 1pwuB1 PHE 772 HZ -0.12 0.10 -0.17 -0.04 7.32 7.09 1pwuB1 ILE 773 H -0.03 0.55 -0.20 -0.55 8.25 8.03 1pwuB1 ILE 773 HA -0.40 0.06 0.42 -0.75 4.18 3.51 1pwuB1 ILE 773 HB -0.01 0.05 0.15 -0.04 1.89 2.04 1pwuB1 ILE 773 HG12 -0.40 -0.00 -0.08 -0.04 1.49 0.96 1pwuB1 ILE 773 HG13 -0.18 0.13 0.02 -0.04 1.21 1.14 1pwuB1 ILE 773 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.85 1pwuB1 ILE 773 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.76 1pwuB1 ILE 774 H 0.01 0.66 0.06 -0.55 8.25 8.42 1pwuB1 ILE 774 HA 0.03 0.00 0.31 -0.75 4.18 3.77 1pwuB1 ILE 774 HB 0.03 0.05 0.11 -0.04 1.89 2.03 1pwuB1 ILE 774 HG12 0.03 -0.12 -0.16 -0.04 1.49 1.20 1pwuB1 ILE 774 HG13 0.04 0.18 0.04 -0.04 1.21 1.43 1pwuB1 ILE 774 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1pwuB1 ILE 774 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.78 1pwuB1 ASN 775 H 0.02 0.56 -0.40 -0.55 8.53 8.16 1pwuB1 ASN 775 HA 0.02 0.07 0.63 -0.75 4.76 4.73 1pwuB1 ASN 775 HB2 0.06 0.22 0.14 -0.04 2.88 3.26 1pwuB1 ASN 775 HB3 0.04 -0.09 0.20 -0.04 2.79 2.90 1pwuB1 ASN 775 HD21 0.03 -0.09 -0.01 -0.04 7.03 6.92 1pwuB1 ASN 775 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73 1pwuB1 SER 776 H -0.01 0.38 -0.73 -0.55 8.46 7.56 1pwuB1 SER 776 HA -0.01 0.15 0.71 -0.75 4.49 4.59 1pwuB1 SER 776 HB2 -0.11 0.20 0.12 -0.04 3.95 4.12 1pwuB1 SER 776 HB3 -0.10 -0.10 0.09 -0.04 3.93 3.77